#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:28:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179897 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019332.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_7019332
loop_
_publ_author_name
'Mason, Kevin'
'Chang, John'
'Prescimone, Alessandro'
'Garlatti, Elena'
'Carretta, Stefano'
'Tasker, Peter A.'
'Brechin, Euan K.'
_publ_section_title
;
 Linking [M(III)(3)] triangles with "double-headed" phenolic
 oximes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8777
_journal_page_last               8785
_journal_paper_doi               10.1039/c2dt30189j
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        K.Mason
_chemical_formula_moiety         '[Fe6O(OH)7(oxime)3][BF4]3.4H2O.9MeOH'
_chemical_formula_sum            'C111 H195 B3 F12 Fe6 N12 O33'
_chemical_formula_weight         2821.28
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-06-29
_audit_creation_method           CRYSTALS_ver_14.05
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   26.5317(4)
_cell_length_b                   26.5317(4)
_cell_length_c                   101.306(2)
_cell_measurement_reflns_used    29047
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      51.6473
_cell_measurement_theta_min      1.9699
_cell_volume                     61758.4(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_sigmaI/netI    0.1515
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       100
_diffrn_reflns_limit_l_min       -103
_diffrn_reflns_number            115307
_diffrn_reflns_theta_full        50.671
_diffrn_reflns_theta_max         51.6473
_diffrn_reflns_theta_min         1.9699
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             26783
_exptl_crystal_recrystallization_method
;
Slow evaporation of a MeOH/Pyridine solution
;
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
This equates to 2981 e-/cell thus 165 e-/cluster that can be rationalised as
9MeOH (162 e-).
;
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0511
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1468
_refine_ls_shift/su_max          0.0053838
_refine_ls_shift/su_mean         0.6417242
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
43.0 48.2 37.9 15.8
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1920
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1769
_reflns_limit_h_max              0
_reflns_limit_h_min              -23
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              102
_reflns_limit_l_min              0
_reflns_number_gt                6609
_reflns_number_total             7558
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.31
_oxford_diffrn_Wilson_scale      5.04
_oxford_refine_ls_r_factor_ref   0.1468
_oxford_refine_ls_scale          0.401(2)
_oxford_reflns_number_all        7542
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'pt1006 in R-3c'
_cod_data_source_file            c2dt30189j.txt
_cod_data_source_block           pt1006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        61758.3(19)
_cod_original_sg_symbol_H-M      'R -3 c '
_cod_database_code               7019332
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     50.38
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
-x+y,y,z+1/2
x-y,-y,-z+1/2
-x+y+1/3,y+2/3,z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+y+2/3,y+1/3,z+5/6
x-y+2/3,-y+1/3,-z+5/6
x,x-y,z+1/2
-x,-x+y,-z+1/2
x+1/3,x-y+2/3,z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x+2/3,x-y+1/3,z+5/6
-x+2/3,-x+y+1/3,-z+5/6
-y,-x,z+1/2
y,x,-z+1/2
-y+1/3,-x+2/3,z+7/6
y+1/3,x+2/3,-z+7/6
-y+2/3,-x+1/3,z+5/6
y+2/3,x+1/3,-z+5/6
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Fe1 Fe 0.36533(6) 0.33993(5) 0.439029(13) 0.0441 1.0000 Uani . . .
Fe3 Fe 0.24220(5) 0.28619(5) 0.424910(14) 0.0454 1.0000 Uani . . .
Fe5 Fe 0.39769(6) 0.24726(6) 0.422105(14) 0.0505 1.0000 Uani . . .
B71 B 0.6667 0.3333 0.39164(19) 0.0559 1.0000 Uani S TU .
B74 B 0.1864(5) 0.3896(4) 0.49731(9) 0.1399(19) 1.0000 Uiso D U .
F70 F 0.6100(3) 0.2979(3) 0.38833(7) 0.0878 1.0000 Uani . U .
F72 F 0.6667 0.3333 0.40598(11) 0.1231 1.0000 Uani S TU .
F73 F 0.2274(4) 0.4340(3) 0.48954(8) 0.139(2) 1.0000 Uiso D U .
F75 F 0.1986(4) 0.3446(3) 0.49788(9) 0.141(2) 1.0000 Uiso D U .
F76 F 0.1856(4) 0.4096(4) 0.50990(7) 0.140(2) 1.0000 Uiso D U .
F77 F 0.1320(3) 0.3681(4) 0.49152(9) 0.142(2) 1.0000 Uiso D U .
N7 N 0.1843(3) 0.1948(3) 0.42723(7) 0.0457 1.0000 Uani . U .
N21 N 0.1747(4) 0.3870(3) 0.45076(12) 0.0851 1.0000 Uani . U .
N32 N 0.4151(3) 0.2650(3) 0.44236(8) 0.0586 1.0000 Uani . U .
N42 N 0.4666(4) 0.1207(4) 0.41093(8) 0.0782 1.0000 Uani . U .
N51 N 0.3353(4) 0.3344(3) 0.48349(8) 0.0725 1.0000 Uani . U .
N58 N 0.4298(3) 0.4260(3) 0.43443(8) 0.0551 1.0000 Uani . U .
O2 O 0.2879(2) 0.2703(2) 0.43989(5) 0.0380 1.0000 Uani . . .
O4 O 0.3836(2) 0.3153(2) 0.42171(6) 0.0535 1.0000 Uani . . .
O6 O 0.4763(2) 0.2999(3) 0.41434(6) 0.0556 1.0000 Uani . U .
O11 O 0.1940(3) 0.2963(2) 0.43732(6) 0.0555 1.0000 Uani . U .
O27 O 0.3554(2) 0.2156(2) 0.40573(5) 0.0440 1.0000 Uani . . .
O28 O 0.4204(3) 0.1896(3) 0.42455(6) 0.0655 1.0000 Uani . U .
O33 O 0.4112(3) 0.3108(3) 0.44778(7) 0.0649 1.0000 Uani . U .
O55 O 0.3592(3) 0.3686(2) 0.45570(6) 0.0553 1.0000 Uani . U .
O59 O 0.4578(2) 0.4361(2) 0.42235(6) 0.0566 1.0000 Uani . U .
O69 O 0.3112(2) 0.3616(2) 0.42888(5) 0.0381 1.0000 Uani . . .
C8 C 0.1478(3) 0.1705(3) 0.43682(8) 0.0428 1.0000 Uani . U .
C9 C 0.1370(3) 0.2017(3) 0.44720(8) 0.0402 1.0000 Uani . U .
C10 C 0.1635(3) 0.2632(3) 0.44726(8) 0.0427 1.0000 Uani . U .
C12 C 0.1590(4) 0.2909(3) 0.45862(9) 0.0497 1.0000 Uani . U .
C13 C 0.1218(4) 0.2571(4) 0.46902(9) 0.0515 1.0000 Uani . U .
C14 C 0.0897(3) 0.1958(3) 0.46836(6) 0.0476 1.0000 Uani D U .
C15 C 0.0995(3) 0.1705(3) 0.45757(7) 0.0395 1.0000 Uani . U .
C16 C 0.0478(3) 0.1631(3) 0.47953(6) 0.0531 1.0000 Uani D U .
C17 C 0.0049(3) 0.1858(4) 0.48103(8) 0.0530 1.0000 Uani D U .
C18 C 0.0135(4) 0.0984(2) 0.47673(9) 0.0687 1.0000 Uani D U .
C19 C 0.0814(4) 0.1746(5) 0.49245(7) 0.0827 1.0000 Uani D U .
C20 C 0.1956(4) 0.3558(4) 0.45934(11) 0.0693 1.0000 Uani . U .
C22 C 0.2178(6) 0.4520(5) 0.4514(2) 0.1239 1.0000 Uani . U .
C23 C 0.2752(5) 0.4713(5) 0.4451(2) 0.1209 1.0000 Uani D U .
C24 C 0.2739(6) 0.4665(5) 0.4312(2) 0.1199 1.0000 Uani D U .
C25 C 0.3339(6) 0.4988(6) 0.42409(18) 0.1285 1.0000 Uani . U .
C26 C 0.1161(5) 0.3773(5) 0.45517(17) 0.1023 1.0000 Uani . U .
C29 C 0.4215(4) 0.1608(4) 0.43500(10) 0.0586 1.0000 Uani . U .
C30 C 0.4277(4) 0.1832(4) 0.44803(11) 0.0689 1.0000 Uani . U .
C31 C 0.4239(4) 0.2338(4) 0.45102(12) 0.0695 1.0000 Uani . U .
C34 C 0.4297(6) 0.1497(6) 0.45859(11) 0.0859 1.0000 Uani . U .
C35 C 0.4246(6) 0.0942(4) 0.45645(9) 0.1052 1.0000 Uani D U .
C39 C 0.4235(7) 0.0767(5) 0.44400(12) 0.0915 1.0000 Uani . U .
C40 C 0.4194(5) 0.1091(4) 0.43288(11) 0.0718 1.0000 Uani . U .
C41 C 0.4142(5) 0.0863(5) 0.41912(11) 0.0775 1.0000 Uani . U .
C43 C 0.4550(5) 0.0993(6) 0.39683(11) 0.0807 1.0000 Uani . U .
C44 C 0.4153(5) 0.1153(5) 0.38941(12) 0.0806 1.0000 Uani . U .
C45 C 0.4375(4) 0.1778(5) 0.38625(9) 0.0629 1.0000 Uani . U .
C46 C 0.2694(4) 0.1218(4) 0.45669(9) 0.0611 1.0000 Uani . U .
C47 C 0.2430(4) 0.1575(4) 0.46222(9) 0.0555 1.0000 Uani . U .
C48 C 0.2833(4) 0.2060(4) 0.47129(9) 0.0571 1.0000 Uani . U .
C49 C 0.2529(5) 0.2332(4) 0.47842(10) 0.0660 1.0000 Uani . U .
C50 C 0.2900(6) 0.2773(4) 0.48880(10) 0.0821 1.0000 Uani . U .
C52 C 0.3132(5) 0.3706(4) 0.47965(11) 0.0739 1.0000 Uani . U .
C53 C 0.3536(5) 0.4264(4) 0.47251(11) 0.0709 1.0000 Uani . U .
C54 C 0.3768(4) 0.4227(4) 0.46030(10) 0.0576 1.0000 Uani . U .
C56 C 0.4160(4) 0.4731(4) 0.45379(11) 0.0612 1.0000 Uani . U .
C57 C 0.4415(4) 0.4729(4) 0.44092(10) 0.0573 1.0000 Uani . U .
C60 C 0.4297(4) 0.5266(4) 0.45943(11) 0.0685 1.0000 Uani . U .
C61 C 0.4083(4) 0.5330(3) 0.47121(9) 0.0747 1.0000 Uani D U .
C62 C 0.3697(4) 0.4817(4) 0.47767(12) 0.0767 1.0000 Uani . U .
C67 C 0.3799(7) 0.3653(7) 0.49491(15) 0.111(3) 1.0000 Uiso . U .
C68 C 0.5183(6) 0.1205(6) 0.41625(12) 0.088(3) 1.0000 Uiso . U .
C36 C 0.4152(4) 0.0565(4) 0.46903(9) 0.1021(19) 1.0000 Uiso D U .
C37 C 0.4563(5) 0.0962(5) 0.48022(10) 0.102(2) 1.0000 Uiso D U .
C38 C 0.3503(4) 0.0274(5) 0.47368(12) 0.107(2) 1.0000 Uiso D U .
C1 C 0.4289(6) 0.0071(4) 0.46575(12) 0.104(2) 1.0000 Uiso D U .
C66 C 0.4481(6) 0.5950(6) 0.49140(8) 0.083(2) 0.7500 Uiso D U 1
C65 C 0.3663(4) 0.5935(5) 0.47915(14) 0.082(2) 0.7500 Uiso D U 1
C64 C 0.4666(5) 0.6418(4) 0.46932(11) 0.080(2) 0.7500 Uiso D U 1
C63 C 0.4228(3) 0.5913(3) 0.47747(7) 0.0799(17) 1.0000 Uiso D U .
C4 C 0.4828(7) 0.6189(9) 0.4840(3) 0.082(2) 0.2500 Uiso D . 2
C2 C 0.3766(8) 0.5835(8) 0.4875(2) 0.048(8) 0.2500 Uiso D . 2
C3 C 0.4246(14) 0.6323(8) 0.46640(17) 0.082(2) 0.2500 Uiso D . 2
O1 O 0.5375(3) 0.2396(3) 0.41202(7) 0.081(2) 1.0000 Uiso . . .
O3 O 0.1403(6) 0.3518(6) 0.42417(13) 0.071(4) 0.5000 Uiso . . .
O5 O 0.4328(6) 0.3423(7) 0.47197(14) 0.076(4) 0.5000 Uiso . . .
H81 H 0.1266 0.1292 0.4371 0.0506 1.0000 Uiso R . .
H131 H 0.1184 0.2762 0.4766 0.0608 1.0000 Uiso R . .
H151 H 0.0798 0.1292 0.4571 0.0458 1.0000 Uiso R . .
H171 H -0.0214 0.1657 0.4880 0.0637 1.0000 Uiso R . .
H172 H 0.0257 0.2263 0.4829 0.0637 1.0000 Uiso R . .
H173 H -0.0163 0.1793 0.4730 0.0637 1.0000 Uiso R . .
H181 H -0.0122 0.0789 0.4839 0.0836 1.0000 Uiso R . .
H182 H 0.0396 0.0839 0.4757 0.0836 1.0000 Uiso R . .
H183 H -0.0083 0.0917 0.4688 0.0836 1.0000 Uiso R . .
H191 H 0.0550 0.1541 0.4994 0.0983 1.0000 Uiso R . .
H192 H 0.1014 0.2151 0.4943 0.0983 1.0000 Uiso R . .
H193 H 0.1088 0.1616 0.4917 0.0983 1.0000 Uiso R . .
H201 H 0.1958 0.3674 0.4682 0.0817 1.0000 Uiso R . .
H202 H 0.2341 0.3665 0.4568 0.0817 1.0000 Uiso R . .
H221 H 0.2241 0.4629 0.4604 0.1451 1.0000 Uiso R . .
H222 H 0.2009 0.4718 0.4471 0.1451 1.0000 Uiso R . .
H231 H 0.3005 0.5108 0.4474 0.1445 1.0000 Uiso R . .
H232 H 0.2901 0.4480 0.4485 0.1445 1.0000 Uiso R . .
H241 H 0.2505 0.4817 0.4280 0.1418 1.0000 Uiso R . .
H242 H 0.2562 0.4264 0.4291 0.1418 1.0000 Uiso R . .
H251 H 0.3528 0.5383 0.4269 0.1554 1.0000 Uiso R . .
H252 H 0.3561 0.4816 0.4268 0.1554 1.0000 Uiso R . .
H261 H 0.1039 0.3977 0.4495 0.1176 1.0000 Uiso R . .
H262 H 0.1191 0.3910 0.4640 0.1176 1.0000 Uiso R . .
H263 H 0.0885 0.3368 0.4549 0.1176 1.0000 Uiso R . .
H311 H 0.4285 0.2458 0.4600 0.0810 1.0000 Uiso R . .
H341 H 0.4347 0.1644 0.4673 0.1022 1.0000 Uiso R . .
H391 H 0.4248 0.0421 0.4424 0.1095 1.0000 Uiso R . .
H411 H 0.4070 0.0475 0.4196 0.0912 1.0000 Uiso R . .
H412 H 0.3821 0.0865 0.4150 0.0912 1.0000 Uiso R . .
H431 H 0.4380 0.0581 0.3968 0.0938 1.0000 Uiso R . .
H432 H 0.4913 0.1163 0.3923 0.0938 1.0000 Uiso R . .
H441 H 0.3810 0.1021 0.3946 0.0962 1.0000 Uiso R . .
H442 H 0.4058 0.0948 0.3813 0.0962 1.0000 Uiso R . .
H451 H 0.4402 0.1979 0.3942 0.0741 1.0000 Uiso R . .
H452 H 0.4750 0.1937 0.3824 0.0741 1.0000 Uiso R . .
H461 H 0.2780 0.1043 0.4639 0.0726 1.0000 Uiso R . .
H462 H 0.3044 0.1475 0.4522 0.0726 1.0000 Uiso R . .
H471 H 0.2088 0.1320 0.4670 0.0659 1.0000 Uiso R . .
H472 H 0.2332 0.1738 0.4550 0.0659 1.0000 Uiso R . .
H481 H 0.2986 0.1909 0.4776 0.0681 1.0000 Uiso R . .
H482 H 0.3143 0.2351 0.4662 0.0681 1.0000 Uiso R . .
H491 H 0.2191 0.2032 0.4826 0.0781 1.0000 Uiso R . .
H492 H 0.2418 0.2523 0.4721 0.0781 1.0000 Uiso R . .
H501 H 0.2651 0.2838 0.4944 0.0976 1.0000 Uiso R . .
H502 H 0.3090 0.2613 0.4938 0.0976 1.0000 Uiso R . .
H521 H 0.3004 0.3809 0.4874 0.0883 1.0000 Uiso R . .
H522 H 0.2808 0.3484 0.4740 0.0883 1.0000 Uiso R . .
H571 H 0.4685 0.5093 0.4371 0.0674 1.0000 Uiso R . .
H601 H 0.4559 0.5609 0.4548 0.0801 1.0000 Uiso R . .
H621 H 0.3534 0.4840 0.4858 0.0919 1.0000 Uiso R . .
H671 H 0.4095 0.4022 0.4918 0.1343 1.0000 Uiso R . .
H672 H 0.3617 0.3705 0.5024 0.1343 1.0000 Uiso R . .
H673 H 0.3965 0.3421 0.4972 0.1343 1.0000 Uiso R . .
H681 H 0.5508 0.1430 0.4107 0.1037 1.0000 Uiso R . .
H682 H 0.5264 0.1364 0.4249 0.1037 1.0000 Uiso R . .
H683 H 0.5106 0.0815 0.4165 0.1037 1.0000 Uiso R . .
H371 H 0.4508 0.0734 0.4879 0.1224 1.0000 Uiso R . .
H372 H 0.4473 0.1259 0.4822 0.1224 1.0000 Uiso R . .
H373 H 0.4956 0.1135 0.4774 0.1224 1.0000 Uiso R . .
H381 H 0.3452 0.0044 0.4813 0.1278 1.0000 Uiso R . .
H382 H 0.3410 0.0567 0.4757 0.1278 1.0000 Uiso R . .
H383 H 0.3255 0.0034 0.4668 0.1278 1.0000 Uiso R . .
H11 H 0.4231 -0.0159 0.4734 0.1241 1.0000 Uiso R . .
H12 H 0.4682 0.0239 0.4629 0.1241 1.0000 Uiso R . .
H13 H 0.4038 -0.0167 0.4589 0.1241 1.0000 Uiso R . .
H661 H 0.4572 0.6310 0.4954 0.0993 0.7500 Uiso R . 1
H662 H 0.4205 0.5638 0.4967 0.0993 0.7500 Uiso R . 1
H663 H 0.4824 0.5925 0.4906 0.0993 0.7500 Uiso R . 1
H651 H 0.3751 0.6296 0.4830 0.0980 0.7500 Uiso R . 1
H652 H 0.3404 0.5625 0.4847 0.0980 0.7500 Uiso R . 1
H653 H 0.3484 0.5897 0.4708 0.0980 0.7500 Uiso R . 1
H641 H 0.4749 0.6774 0.4734 0.0955 0.7500 Uiso R . 1
H642 H 0.5014 0.6402 0.4686 0.0955 0.7500 Uiso R . 1
H643 H 0.4509 0.6396 0.4608 0.0955 0.7500 Uiso R . 1
H41 H 0.4915 0.6550 0.4879 0.0980 0.2500 Uiso R . 2
H42 H 0.4843 0.5943 0.4906 0.0980 0.2500 Uiso R . 2
H43 H 0.5104 0.6255 0.4773 0.0980 0.2500 Uiso R . 2
H21 H 0.3864 0.6201 0.4913 0.0704 0.2500 Uiso R . 2
H22 H 0.3765 0.5584 0.4942 0.0704 0.2500 Uiso R . 2
H23 H 0.3391 0.5667 0.4836 0.0704 0.2500 Uiso R . 2
H31 H 0.4335 0.6688 0.4701 0.0980 0.2500 Uiso R . 2
H32 H 0.3869 0.6145 0.4625 0.0980 0.2500 Uiso R . 2
H33 H 0.4525 0.6382 0.4598 0.0980 0.2500 Uiso R . 2
H20 H 0.2758 0.2410 0.4450 0.0443 1.0000 Uiso R . .
H690 H 0.3173 0.3954 0.4269 0.0448 1.0000 Uiso R . .
H270 H 0.3690 0.2153 0.3981 0.0519 1.0000 Uiso R . .
H50 H 0.4026 0.3398 0.4755 0.0896 0.5000 Uiso R . .
H51 H 0.4270 0.3128 0.4765 0.0896 0.5000 Uiso R . .
H30 H 0.1506 0.3622 0.4321 0.0847 0.5000 Uiso R . .
H300 H 0.1606 0.3396 0.4203 0.0847 0.5000 Uiso R . .
H10 H 0.5582 0.2562 0.4053 0.0953 1.0000 Uiso R . .
H100 H 0.5189 0.2578 0.4127 0.0953 1.0000 Uiso R . .
H40 H 0.3497 0.2984 0.4183 0.0619 0.5000 Uiso R . .
H420 H 0.4885 0.1575 0.4113 0.0933 1.0000 Uiso R . .
H510 H 0.3501 0.3297 0.4765 0.0862 1.0000 Uiso R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N58 . Fe1 O2 . 158.5(3) yes
N58 . Fe1 O4 . 87.8(3) yes
O2 . Fe1 O4 . 92.4(2) yes
N58 . Fe1 O33 . 101.5(3) yes
O2 . Fe1 O33 . 100.0(2) yes
O4 . Fe1 O33 . 88.2(3) yes
N58 . Fe1 O55 . 87.0(3) yes
O2 . Fe1 O55 . 94.5(2) yes
O4 . Fe1 O55 . 172.2(3) yes
O33 . Fe1 O55 . 87.2(3) yes
N58 . Fe1 O69 . 83.7(2) yes
O2 . Fe1 O69 . 74.8(2) yes
O4 . Fe1 O69 . 88.3(2) yes
O33 . Fe1 O69 . 173.6(2) yes
O55 . Fe1 O69 . 96.9(2) yes
O4 30_555 Fe3 O59 30_555 90.8(2) yes
O4 30_555 Fe3 N7 . 86.5(2) yes
O59 30_555 Fe3 N7 . 106.1(3) yes
O4 30_555 Fe3 O2 . 88.9(2) yes
O59 30_555 Fe3 O2 . 172.3(2) yes
N7 . Fe3 O2 . 81.5(2) yes
O4 30_555 Fe3 O11 . 172.2(2) yes
O59 30_555 Fe3 O11 . 88.6(3) yes
N7 . Fe3 O11 . 86.3(2) yes
O2 . Fe3 O11 . 92.7(2) yes
O4 30_555 Fe3 O69 . 93.7(2) yes
O59 30_555 Fe3 O69 . 98.5(2) yes
N7 . Fe3 O69 . 155.4(3) yes
O2 . Fe3 O69 . 73.8(2) yes
O11 . Fe3 O69 . 94.0(2) yes
O27 30_555 Fe5 N32 . 86.3(2) yes
O27 30_555 Fe5 O4 . 89.1(2) yes
N32 . Fe5 O4 . 86.4(3) yes
O27 30_555 Fe5 O6 . 171.8(2) yes
N32 . Fe5 O6 . 101.0(3) yes
O4 . Fe5 O6 . 87.8(2) yes
O27 30_555 Fe5 O27 . 74.5(2) yes
N32 . Fe5 O27 . 160.8(2) yes
O4 . Fe5 O27 . 92.5(2) yes
O6 . Fe5 O27 . 98.1(2) yes
O27 30_555 Fe5 O28 . 95.6(2) yes
N32 . Fe5 O28 . 86.1(3) yes
O4 . Fe5 O28 . 170.9(3) yes
O6 . Fe5 O28 . 88.6(2) yes
O27 . Fe5 O28 . 96.3(3) yes
F70 13_665 B71 F70 7_655 114.1(7) yes
F70 13_665 B71 F70 . 114.1(7) yes
F70 7_655 B71 F70 . 114.1(7) yes
F70 13_665 B71 F72 . 104.3(9) yes
F70 7_655 B71 F72 . 104.3(9) yes
F70 . B71 F72 . 104.3(9) yes
F73 . B74 F75 . 109.6(7) yes
F73 . B74 F76 . 110.8(7) yes
F75 . B74 F76 . 110.4(7) yes
F73 . B74 F77 . 108.8(7) yes
F75 . B74 F77 . 107.8(7) yes
F76 . B74 F77 . 109.4(7) yes
Fe3 . N7 O6 30_555 118.8(4) yes
Fe3 . N7 C8 . 125.6(5) yes
O6 30_555 N7 C8 . 115.1(6) yes
C20 . N21 C22 . 109.2(11) yes
C20 . N21 C26 . 111.7(9) yes
C22 . N21 C26 . 107.9(7) yes
Fe5 . N32 O33 . 118.6(6) yes
Fe5 . N32 C31 . 127.0(7) yes
O33 . N32 C31 . 114.0(8) yes
C41 . N42 C43 . 110.2(10) yes
C41 . N42 C68 . 112.4(8) yes
C43 . N42 C68 . 111.0(8) yes
C41 . N42 H420 . 125.3 no
C43 . N42 H420 . 111.4 no
C68 . N42 H420 . 83.4 no
C50 . N51 C52 . 113.3(10) yes
C50 . N51 C67 . 106.3(9) yes
C52 . N51 C67 . 108.1(9) yes
C50 . N51 H510 . 110.6 no
C52 . N51 H510 . 104.5 no
C67 . N51 H510 . 114.2 no
Fe1 . N58 O59 . 118.1(5) yes
Fe1 . N58 C57 . 126.9(6) yes
O59 . N58 C57 . 114.4(6) yes
Fe3 . O2 Fe1 . 102.4(2) yes
Fe3 . O2 H20 . 128.8 no
Fe1 . O2 H20 . 128.8 no
Fe5 . O4 Fe1 . 117.1(3) yes
Fe5 . O4 Fe3 30_555 119.2(3) yes
Fe1 . O4 Fe3 30_555 116.4(3) yes
Fe5 . O4 H40 . 98.9 no
Fe1 . O4 H40 . 99.3 no
Fe3 30_555 O4 H40 . 99.2 no
N7 30_555 O6 Fe5 . 118.0(4) yes
Fe3 . O11 C10 . 130.1(5) yes
Fe5 30_555 O27 Fe5 . 103.2(2) yes
Fe5 30_555 O27 H270 . 128.3 no
Fe5 . O27 H270 . 128.4 no
Fe5 . O28 C29 . 132.4(6) yes
N32 . O33 Fe1 . 120.2(6) yes
Fe1 . O55 C54 . 133.0(5) yes
N58 . O59 Fe3 30_555 119.8(5) yes
Fe1 . O69 Fe3 . 103.9(2) yes
Fe1 . O69 H690 . 128.1 no
Fe3 . O69 H690 . 128.0 no
N7 . C8 C9 . 124.9(7) yes
N7 . C8 H81 . 117.4 no
C9 . C8 H81 . 117.7 no
C8 . C9 C10 . 122.3(7) yes
C8 . C9 C15 . 119.4(7) yes
C10 . C9 C15 . 118.4(7) yes
C9 . C10 O11 . 123.4(7) yes
C9 . C10 C12 . 118.9(7) yes
O11 . C10 C12 . 117.7(7) yes
C10 . C12 C13 . 119.6(7) yes
C10 . C12 C20 . 117.8(8) yes
C13 . C12 C20 . 122.6(8) yes
C12 . C13 C14 . 121.6(7) yes
C12 . C13 H131 . 119.1 no
C14 . C13 H131 . 119.3 no
C13 . C14 C15 . 116.7(6) yes
C13 . C14 C16 . 118.2(6) yes
C15 . C14 C16 . 125.2(6) yes
C9 . C15 C14 . 124.0(7) yes
C9 . C15 H151 . 117.9 no
C14 . C15 H151 . 118.1 no
C14 . C16 C17 . 108.8(5) yes
C14 . C16 C18 . 111.2(5) yes
C17 . C16 C18 . 108.6(5) yes
C14 . C16 C19 . 109.8(5) yes
C17 . C16 C19 . 108.1(5) yes
C18 . C16 C19 . 110.3(6) yes
C16 . C17 H171 . 109.4 no
C16 . C17 H172 . 109.7 no
H171 . C17 H172 . 109.5 no
C16 . C17 H173 . 109.4 no
H171 . C17 H173 . 109.5 no
H172 . C17 H173 . 109.5 no
C16 . C18 H181 . 109.6 no
C16 . C18 H182 . 109.3 no
H181 . C18 H182 . 109.5 no
C16 . C18 H183 . 109.5 no
H181 . C18 H183 . 109.5 no
H182 . C18 H183 . 109.5 no
C16 . C19 H191 . 109.4 no
C16 . C19 H192 . 109.6 no
H191 . C19 H192 . 109.5 no
C16 . C19 H193 . 109.3 no
H191 . C19 H193 . 109.5 no
H192 . C19 H193 . 109.5 no
C12 . C20 N21 . 113.9(8) yes
C12 . C20 H201 . 108.3 no
N21 . C20 H201 . 108.4 no
C12 . C20 H202 . 108.3 no
N21 . C20 H202 . 108.5 no
H201 . C20 H202 . 109.5 no
N21 . C22 C23 . 115.6(10) yes
N21 . C22 H221 . 107.7 no
C23 . C22 H221 . 108.4 no
N21 . C22 H222 . 108.1 no
C23 . C22 H222 . 107.4 no
H221 . C22 H222 . 109.5 no
C22 . C23 C24 . 115.0(15) yes
C22 . C23 H231 . 108.3 no
C24 . C23 H231 . 108.4 no
C22 . C23 H232 . 107.8 no
C24 . C23 H232 . 107.8 no
H231 . C23 H232 . 109.5 no
C23 . C24 C25 . 116.2(14) yes
C23 . C24 H241 . 107.3 no
C25 . C24 H241 . 108.1 no
C23 . C24 H242 . 108.0 no
C25 . C24 H242 . 107.6 no
H241 . C24 H242 . 109.5 no
C24 . C25 C25 30_555 116.6(18) yes
C24 . C25 H251 . 107.4 no
C25 30_555 C25 H251 . 107.7 no
C24 . C25 H252 . 107.9 no
C25 30_555 C25 H252 . 107.7 no
H251 . C25 H252 . 109.5 no
N21 . C26 H261 . 109.8 no
N21 . C26 H262 . 109.2 no
H261 . C26 H262 . 109.5 no
N21 . C26 H263 . 109.4 no
H261 . C26 H263 . 109.5 no
H262 . C26 H263 . 109.5 no
O28 . C29 C30 . 122.4(8) yes
O28 . C29 C40 . 117.2(10) yes
C30 . C29 C40 . 120.3(9) yes
C29 . C30 C31 . 122.8(9) yes
C29 . C30 C34 . 118.2(9) yes
C31 . C30 C34 . 118.4(10) yes
C30 . C31 N32 . 125.0(11) yes
C30 . C31 H311 . 117.4 no
N32 . C31 H311 . 117.6 no
C30 . C34 C35 . 121.5(10) yes
C30 . C34 H341 . 119.3 no
C35 . C34 H341 . 119.2 no
C34 . C35 C39 . 118.4(9) yes
C34 . C35 C36 . 116.1(9) yes
C39 . C35 C36 . 125.2(8) yes
C35 . C39 C40 . 121.3(9) yes
C35 . C39 H391 . 119.4 no
C40 . C39 H391 . 119.3 no
C39 . C40 C29 . 119.8(11) yes
C39 . C40 C41 . 120.1(9) yes
C29 . C40 C41 . 120.1(9) yes
C40 . C41 N42 . 113.8(10) yes
C40 . C41 H411 . 108.5 no
N42 . C41 H411 . 108.4 no
C40 . C41 H412 . 108.2 no
N42 . C41 H412 . 108.4 no
H411 . C41 H412 . 109.5 no
N42 . C43 C44 . 113.7(9) yes
N42 . C43 H431 . 108.8 no
C44 . C43 H431 . 108.9 no
N42 . C43 H432 . 107.9 no
C44 . C43 H432 . 108.0 no
H431 . C43 H432 . 109.5 no
C43 . C44 C45 . 118.3(11) yes
C43 . C44 H441 . 107.2 no
C45 . C44 H441 . 107.6 no
C43 . C44 H442 . 106.9 no
C45 . C44 H442 . 107.2 no
H441 . C44 H442 . 109.5 no
C46 30_555 C45 C44 . 111.9(9) yes
C46 30_555 C45 H451 . 108.8 no
C44 . C45 H451 . 108.7 no
C46 30_555 C45 H452 . 108.9 no
C44 . C45 H452 . 109.1 no
H451 . C45 H452 . 109.5 no
C45 30_555 C46 C47 . 113.7(8) yes
C45 30_555 C46 H461 . 108.4 no
C47 . C46 H461 . 108.4 no
C45 30_555 C46 H462 . 108.4 no
C47 . C46 H462 . 108.5 no
H461 . C46 H462 . 109.5 no
C46 . C47 C48 . 113.6(8) yes
C46 . C47 H471 . 108.4 no
C48 . C47 H471 . 108.3 no
C46 . C47 H472 . 108.4 no
C48 . C47 H472 . 108.6 no
H471 . C47 H472 . 109.5 no
C47 . C48 C49 . 112.3(8) yes
C47 . C48 H481 . 108.9 no
C49 . C48 H481 . 108.7 no
C47 . C48 H482 . 108.6 no
C49 . C48 H482 . 108.8 no
H481 . C48 H482 . 109.5 no
C48 . C49 C50 . 114.0(10) yes
C48 . C49 H491 . 108.5 no
C50 . C49 H491 . 108.4 no
C48 . C49 H492 . 108.4 no
C50 . C49 H492 . 108.1 no
H491 . C49 H492 . 109.5 no
C49 . C50 N51 . 114.7(8) yes
C49 . C50 H501 . 108.3 no
N51 . C50 H501 . 108.3 no
C49 . C50 H502 . 108.0 no
N51 . C50 H502 . 108.0 no
H501 . C50 H502 . 109.5 no
N51 . C52 C53 . 117.9(9) yes
N51 . C52 H521 . 107.2 no
C53 . C52 H521 . 107.3 no
N51 . C52 H522 . 107.3 no
C53 . C52 H522 . 107.4 no
H521 . C52 H522 . 109.5 no
C52 . C53 C54 . 118.3(9) yes
C52 . C53 C62 . 122.7(9) yes
C54 . C53 C62 . 119.0(8) yes
C53 . C54 O55 . 116.5(7) yes
C53 . C54 C56 . 119.7(9) yes
O55 . C54 C56 . 123.8(8) yes
C54 . C56 C57 . 122.9(8) yes
C54 . C56 C60 . 118.3(9) yes
C57 . C56 C60 . 118.7(8) yes
C56 . C57 N58 . 124.2(7) yes
C56 . C57 H571 . 118.0 no
N58 . C57 H571 . 117.8 no
C56 . C60 C61 . 124.7(8) yes
C56 . C60 H601 . 117.8 no
C61 . C60 H601 . 117.5 no
C60 . C61 C62 . 115.9(7) yes
C60 . C61 C63 . 125.2(7) yes
C62 . C61 C63 . 118.9(7) yes
C53 . C62 C61 . 122.4(8) yes
C53 . C62 H621 . 118.7 no
C61 . C62 H621 . 118.8 no
N51 . C67 H671 . 108.5 no
N51 . C67 H672 . 111.4 no
H671 . C67 H672 . 109.5 no
N51 . C67 H673 . 108.5 no
H671 . C67 H673 . 109.5 no
H672 . C67 H673 . 109.5 no
N42 . C68 H681 . 109.7 no
N42 . C68 H682 . 110.0 no
H681 . C68 H682 . 109.5 no
N42 . C68 H683 . 108.7 no
H681 . C68 H683 . 109.5 no
H682 . C68 H683 . 109.5 no
C35 . C36 C37 . 109.0(6) yes
C35 . C36 C38 . 110.3(6) yes
C37 . C36 C38 . 109.8(6) yes
C35 . C36 C1 . 109.6(6) yes
C37 . C36 C1 . 110.2(6) yes
C38 . C36 C1 . 108.1(6) yes
C36 . C37 H371 . 109.3 no
C36 . C37 H372 . 109.5 no
H371 . C37 H372 . 109.5 no
C36 . C37 H373 . 109.6 no
H371 . C37 H373 . 109.5 no
H372 . C37 H373 . 109.5 no
C36 . C38 H381 . 109.4 no
C36 . C38 H382 . 109.5 no
H381 . C38 H382 . 109.5 no
C36 . C38 H383 . 109.5 no
H381 . C38 H383 . 109.5 no
H382 . C38 H383 . 109.5 no
C36 . C1 H11 . 109.5 no
C36 . C1 H12 . 109.3 no
H11 . C1 H12 . 109.5 no
C36 . C1 H13 . 109.5 no
H11 . C1 H13 . 109.5 no
H12 . C1 H13 . 109.5 no
C63 . C66 H661 . 109.5 no
C63 . C66 H662 . 110.1 no
H661 . C66 H662 . 109.5 no
C63 . C66 H663 . 108.8 no
H661 . C66 H663 . 109.5 no
H662 . C66 H663 . 109.5 no
C63 . C65 H651 . 109.2 no
C63 . C65 H652 . 109.3 no
H651 . C65 H652 . 109.5 no
C63 . C65 H653 . 109.9 no
H651 . C65 H653 . 109.5 no
H652 . C65 H653 . 109.5 no
C63 . C64 H641 . 109.8 no
C63 . C64 H642 . 109.7 no
H641 . C64 H642 . 109.5 no
C63 . C64 H643 . 108.9 no
H641 . C64 H643 . 109.5 no
H642 . C64 H643 . 109.5 no
C65 . C63 C66 . 107.3(6) yes
C65 . C63 C61 . 109.0(6) yes
C66 . C63 C61 . 108.9(6) yes
C65 . C63 C64 . 111.1(6) yes
C66 . C63 C64 . 109.1(6) yes
C61 . C63 C64 . 111.4(6) yes
C63 . C4 H41 . 109.3 no
C63 . C4 H42 . 111.6 no
H41 . C4 H42 . 109.5 no
C63 . C4 H43 . 107.4 no
H41 . C4 H43 . 109.5 no
H42 . C4 H43 . 109.5 no
C63 . C2 H21 . 109.7 no
C63 . C2 H22 . 107.1 no
H21 . C2 H22 . 109.5 no
C63 . C2 H23 . 111.5 no
H21 . C2 H23 . 109.5 no
H22 . C2 H23 . 109.5 no
C63 . C3 H31 . 109.5 no
C63 . C3 H32 . 107.1 no
H31 . C3 H32 . 109.5 no
C63 . C3 H33 . 111.8 no
H31 . C3 H33 . 109.5 no
H32 . C3 H33 . 109.5 no
H10 . O1 H100 . 100.4 no
H30 . O3 H300 . 113.6 no
H50 . O5 H51 . 88.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N58 . 2.110(7) yes
Fe1 O2 . 1.961(5) yes
Fe1 O4 . 2.014(6) yes
Fe1 O33 . 1.952(7) yes
Fe1 O55 . 1.893(6) yes
Fe1 O69 . 2.069(5) yes
Fe3 O4 30_555 1.978(5) yes
Fe3 O59 30_555 1.955(6) yes
Fe3 N7 . 2.138(6) yes
Fe3 O2 . 2.113(5) yes
Fe3 O11 . 1.906(5) yes
Fe3 O69 . 1.963(5) yes
Fe5 O27 30_555 2.082(5) yes
Fe5 N32 . 2.104(9) yes
Fe5 O4 . 2.019(5) yes
Fe5 O6 . 2.002(5) yes
Fe5 O27 . 1.942(6) yes
Fe5 O28 . 1.921(6) yes
B71 F70 13_665 1.357(8) yes
B71 F70 7_655 1.357(8) yes
B71 F70 . 1.357(8) yes
B71 F72 . 1.45(2) yes
B74 F73 . 1.382(8) yes
B74 F75 . 1.385(6) yes
B74 F76 . 1.386(6) yes
B74 F77 . 1.389(8) yes
N7 O6 30_555 1.375(8) yes
N7 C8 . 1.294(10) yes
N21 C20 . 1.487(15) yes
N21 C22 . 1.520(13) yes
N21 C26 . 1.511(13) yes
N32 O33 . 1.383(10) yes
N32 C31 . 1.306(13) yes
N42 C41 . 1.479(13) yes
N42 C43 . 1.512(15) yes
N42 C68 . 1.476(15) yes
N42 H420 . 0.850 no
N51 C50 . 1.485(14) yes
N51 C52 . 1.408(14) yes
N51 C67 . 1.562(17) yes
N51 H510 . 0.850 no
N58 O59 . 1.386(9) yes
N58 C57 . 1.300(12) yes
O2 H20 . 0.850 no
O4 H40 . 0.850 no
O11 C10 . 1.315(10) yes
O27 H270 . 0.850 no
O28 C29 . 1.314(10) yes
O55 C54 . 1.351(11) yes
O69 H690 . 0.850 no
C8 C9 . 1.452(11) yes
C8 H81 . 0.950 no
C9 C10 . 1.419(11) yes
C9 C15 . 1.398(11) yes
C10 C12 . 1.401(12) yes
C12 C13 . 1.416(12) yes
C12 C20 . 1.497(13) yes
C13 C14 . 1.409(11) yes
C13 H131 . 0.950 no
C14 C15 . 1.376(10) yes
C14 C16 . 1.518(7) yes
C15 H151 . 0.950 no
C16 C17 . 1.540(7) yes
C16 C18 . 1.515(6) yes
C16 C19 . 1.526(6) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C17 H173 . 0.950 no
C18 H181 . 0.950 no
C18 H182 . 0.950 no
C18 H183 . 0.950 no
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C19 H193 . 0.950 no
C20 H201 . 0.950 no
C20 H202 . 0.950 no
C22 C23 . 1.486(17) yes
C22 H221 . 0.950 no
C22 H222 . 0.950 no
C23 C24 . 1.41(2) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C24 C25 . 1.560(18) yes
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C25 C25 30_555 1.50(4) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C26 H263 . 0.950 no
C29 C30 . 1.424(15) yes
C29 C40 . 1.363(14) yes
C30 C31 . 1.426(15) yes
C30 C34 . 1.409(15) yes
C31 H311 . 0.950 no
C34 C35 . 1.425(16) yes
C34 H341 . 0.950 no
C35 C39 . 1.340(16) yes
C35 C36 . 1.562(8) yes
C39 C40 . 1.453(15) yes
C39 H391 . 0.950 no
C40 C41 . 1.498(17) yes
C41 H411 . 0.950 no
C41 H412 . 0.950 no
C43 C44 . 1.519(14) yes
C43 H431 . 0.950 no
C43 H432 . 0.950 no
C44 C45 . 1.489(15) yes
C44 H441 . 0.950 no
C44 H442 . 0.950 no
C45 C46 30_555 1.536(13) yes
C45 H451 . 0.950 no
C45 H452 . 0.950 no
C46 C47 . 1.539(14) yes
C46 H461 . 0.950 no
C46 H462 . 0.950 no
C47 C48 . 1.506(13) yes
C47 H471 . 0.950 no
C47 H472 . 0.950 no
C48 C49 . 1.508(13) yes
C48 H481 . 0.950 no
C48 H482 . 0.950 no
C49 C50 . 1.514(16) yes
C49 H491 . 0.950 no
C49 H492 . 0.950 no
C50 H501 . 0.950 no
C50 H502 . 0.950 no
C52 C53 . 1.509(13) yes
C52 H521 . 0.950 no
C52 H522 . 0.950 no
C53 C54 . 1.407(14) yes
C53 C62 . 1.407(15) yes
C54 C56 . 1.383(12) yes
C56 C57 . 1.470(14) yes
C56 C60 . 1.398(14) yes
C57 H571 . 0.950 no
C60 C61 . 1.369(13) yes
C60 H601 . 0.950 no
C61 C62 . 1.392(13) yes
C61 C63 . 1.532(6) yes
C62 H621 . 0.950 no
C67 H671 . 0.950 no
C67 H672 . 0.950 no
C67 H673 . 0.950 no
C68 H681 . 0.950 no
C68 H682 . 0.950 no
C68 H683 . 0.950 no
C36 C37 . 1.561(8) yes
C36 C38 . 1.565(6) yes
C36 C1 . 1.560(6) yes
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C37 H373 . 0.950 no
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C38 H383 . 0.950 no
C1 H11 . 0.950 no
C1 H12 . 0.950 no
C1 H13 . 0.950 no
C66 C63 . 1.545(6) yes
C66 H661 . 0.950 no
C66 H662 . 0.950 no
C66 H663 . 0.950 no
C65 C63 . 1.539(6) yes
C65 H651 . 0.950 no
C65 H652 . 0.950 no
C65 H653 . 0.950 no
C64 C63 . 1.507(7) yes
C64 H641 . 0.950 no
C64 H642 . 0.950 no
C64 H643 . 0.950 no
C4 H41 . 0.950 no
C4 H42 . 0.950 no
C4 H43 . 0.950 no
C2 H21 . 0.950 no
C2 H22 . 0.950 no
C2 H23 . 0.950 no
C3 H31 . 0.950 no
C3 H32 . 0.950 no
C3 H33 . 0.950 no
O1 H10 . 0.850 no
O1 H100 . 0.850 no
O3 H30 . 0.850 no
O3 H300 . 0.850 no
O5 H50 . 0.850 no
O5 H51 . 0.850 no
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
1 0.000 0.000 0.000 31.5 0.0
2 0.500 0.000 0.000 65.8 3.1
3 1.000 0.000 0.128 621.6 143.8
4 0.000 0.000 0.250 708.1 137.6
5 0.000 0.000 0.372 622.7 138.8
6 0.500 0.000 0.500 66.1 2.2
7 0.000 0.000 0.500 31.5 0.7
8 0.000 0.000 0.628 621.4 134.5
9 0.000 0.000 0.750 708.1 137.3
10 0.000 0.000 0.872 622.8 139.1
11 0.667 0.333 0.083 703.1 136.8
12 0.667 0.333 0.583 703.2 137.0
13 0.884 0.025 0.479 8.7 -0.3
14 0.140 0.025 0.979 8.7 -0.5
15 0.667 0.334 0.461 636.6 144.2
16 0.667 0.334 0.961 636.6 134.7
17 0.833 0.168 0.167 59.7 1.8
18 0.140 0.115 0.479 8.8 -0.3
19 0.336 0.168 0.667 59.4 2.7
20 0.975 0.116 0.979 8.7 -0.6
21 0.336 0.167 0.167 59.6 1.8
22 0.832 0.167 0.667 59.8 2.7
23 0.116 0.140 0.020 8.8 -0.5
24 0.025 0.140 0.520 8.7 -0.5
25 0.667 0.334 0.206 638.6 138.7
26 0.667 0.334 0.705 638.7 138.2
27 0.551 0.193 0.313 9.4 -0.6
28 0.642 0.193 0.813 9.3 -0.3
29 0.691 0.218 0.354 9.1 -0.4
30 0.526 0.218 0.854 9.3 -0.4
31 0.167 0.336 0.333 60.0 2.5
32 0.168 0.335 0.833 59.7 1.7
33 0.667 0.333 0.333 29.5 0.0
34 0.667 0.333 0.833 29.4 0.7
35 0.526 0.308 0.354 9.1 -0.5
36 0.782 0.309 0.854 9.1 -0.4
37 0.333 0.667 0.417 703.1 136.9
38 0.333 0.667 0.917 703.2 136.9
39 0.807 0.358 0.313 9.3 -0.6
40 0.551 0.358 0.813 9.3 -0.4
41 0.334 0.667 0.294 637.9 134.4
42 0.334 0.667 0.795 638.1 143.8
43 0.642 0.449 0.313 9.3 -0.6
44 0.499 0.501 0.501 63.8 1.9
45 0.807 0.449 0.813 9.4 -0.4
46 1.002 0.502 1.001 64.5 2.8
47 0.498 0.501 0.001 63.8 2.7
48 1.002 0.501 0.501 64.3 1.9
49 0.782 0.474 0.354 9.3 -0.5
50 0.691 0.474 0.854 9.1 -0.5
51 0.333 0.667 0.039 634.8 138.1
52 0.333 0.667 0.539 634.8 138.5
53 0.309 0.526 0.146 9.1 -0.3
54 0.218 0.526 0.646 9.3 -0.5
55 0.193 0.551 0.187 9.4 -0.4
56 0.358 0.551 0.687 9.2 -0.4
57 0.833 0.667 0.167 57.7 1.6
58 0.833 0.667 0.667 57.9 2.4
59 0.333 0.667 0.167 29.5 0.7
60 0.333 0.667 0.667 29.5 0.0
61 0.449 0.642 0.187 9.2 -0.4
62 0.193 0.642 0.687 9.3 -0.5
63 0.218 0.691 0.146 9.1 -0.4
64 0.474 0.691 0.646 9.1 -0.6
65 0.474 0.782 0.146 9.3 -0.4
66 0.667 0.833 0.333 58.2 2.3
67 0.309 0.782 0.646 9.1 -0.6
68 0.167 0.833 0.833 58.4 1.6
69 0.167 0.833 0.333 58.4 2.4
70 0.667 0.833 0.833 58.3 1.5
71 0.358 0.807 0.187 9.3 -0.5
72 0.449 0.807 0.687 9.4 -0.5
73 0.975 0.860 0.479 8.7 -0.3
74 0.884 0.860 0.979 8.8 -0.5
75 0.025 0.884 0.020 8.8 -0.4
76 0.860 0.884 0.520 8.8 -0.4
77 0.860 0.975 0.020 8.8 -0.5
78 0.116 0.975 0.520 8.8 -0.4
