#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/15/7051566.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_7051566
loop_
_publ_author_name
'Constable, Edwin C.'
'Hermann, B. A.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Scherer, Lukas J.'
_publ_section_title
;
 2,2′:6′,2″-Terpyridine-4′(1′H)-thione:
 a missing link in metallosupramolecular chemistry
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1475
_journal_paper_doi               10.1039/b510792j
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety
;
C120 H80 Fe4 N24 S8, 8(BF4), 5.5(C2H3N), 1.5(C4H10O), CH3O, 4.5(H2O)
;
_chemical_formula_sum            'C138 H123.5 B8 F32 Fe4 N29.5 O7 S8'
_chemical_formula_weight         3481.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-07-26
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 91.118(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.4086(9)
_cell_length_b                   20.1144(8)
_cell_length_c                   34.5052(11)
_cell_measurement_reflns_used    20097
_cell_measurement_temperature    153
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     17631.5(11)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_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    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.247
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            59868
_diffrn_reflns_theta_full        18.711
_diffrn_reflns_theta_max         24.948
_diffrn_reflns_theta_min         1.760
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             7096
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.30
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1801
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         10395
_refine_ls_number_restraints     3787
_refine_ls_R_factor_all          0.2783
_refine_ls_R_factor_gt           0.1621
_refine_ls_shift/su_max          0.011809
_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:
2.61 3.12 2.31 0.855 0.527
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2587
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1601
_reflns_limit_h_max              30
_reflns_limit_h_min              -30
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                10395
_reflns_number_total             26995
_reflns_threshold_expression     I>1.40u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.0743(2)
_oxford_structure_analysis_title '7130929 ls_a134_153k'
_cod_data_source_file            b510792j.txt
_cod_data_source_block           ls_a134_153k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C138 H123.50 B8 F32 Fe4 N29.50 O7 S8'
_cod_database_code               7051566
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.18836(9) 0.20698(12) 0.48773(7) 0.0574 1.0000 Uani . U . . . .
Fe2 Fe 0.53794(10) 0.21588(13) 0.30901(7) 0.0636 1.0000 Uani . U . . . .
Fe3 Fe 0.30445(10) 0.27085(13) 0.08263(8) 0.0685 1.0000 Uani . U . . . .
Fe4 Fe -0.04758(11) 0.21424(15) 0.25917(8) 0.0787 1.0000 Uani . U . . . .
S1 S 0.4389(2) 0.2278(3) 0.50636(17) 0.1016 1.0000 Uani . U . . . .
S2 S 0.4737(2) 0.1479(3) 0.48244(14) 0.0851 1.0000 Uani . U . . . .
S3 S 0.58571(19) 0.3020(3) 0.13560(14) 0.0812 1.0000 Uani . U . . . .
S4 S 0.5529(2) 0.2364(3) 0.09740(15) 0.0898 1.0000 Uani . U . . . .
S5 S 0.05383(19) 0.2944(3) 0.06787(13) 0.0780 1.0000 Uani . U . . . .
S6 S 0.02159(19) 0.2065(3) 0.08262(14) 0.0796 1.0000 Uani . U . . . .
S7 S -0.0952(2) 0.2160(5) 0.43969(17) 0.1250 1.0000 Uani . U . . . .
S8 S -0.0560(2) 0.1432(4) 0.46847(16) 0.1077 1.0000 Uani . U . . . .
N1 N 0.1793(4) 0.1398(4) 0.5291(2) 0.0536 1.0000 Uani G U . . . .
N2 N 0.1133(3) 0.1959(5) 0.4845(3) 0.0568 1.0000 Uani G U . . . .
N3 N 0.1715(5) 0.2717(5) 0.4461(3) 0.0754 1.0000 Uani G U . . . .
N4 N 0.1949(4) 0.2808(5) 0.5263(3) 0.0700 1.0000 Uani G U . . . .
N5 N 0.2630(3) 0.2131(6) 0.4904(3) 0.0666 1.0000 Uani G U . . . .
N6 N 0.2067(4) 0.1358(4) 0.4507(2) 0.0525 1.0000 Uani G U . . . .
N7 N 0.4808(4) 0.2834(5) 0.3141(3) 0.0728 1.0000 Uani G U . . . .
N8 N 0.5198(4) 0.1988(5) 0.3607(2) 0.0654 1.0000 Uani G U . . . .
N9 N 0.5888(4) 0.1440(5) 0.3205(3) 0.0615 1.0000 Uani G U . . . .
N10 N 0.4885(4) 0.1535(5) 0.2829(3) 0.0594 1.0000 Uani G U . . . .
N11 N 0.5554(4) 0.2326(5) 0.2570(2) 0.0654 1.0000 Uani G U . . . .
N12 N 0.5936(4) 0.2836(5) 0.3182(3) 0.0671 1.0000 Uani G U . . . .
N13 N 0.3178(5) 0.2148(6) 0.0361(3) 0.0777 1.0000 Uani G U . . . .
N14 N 0.3778(3) 0.2651(6) 0.0869(3) 0.0730 1.0000 Uani G U . . . .
N15 N 0.3138(4) 0.3247(6) 0.1286(3) 0.0771 1.0000 Uani G U . . . .
N16 N 0.2985(4) 0.3521(4) 0.0498(3) 0.0590 1.0000 Uani G U . . . .
N17 N 0.2299(3) 0.2778(5) 0.0784(3) 0.0686 1.0000 Uani G U . . . .
N18 N 0.2863(5) 0.1911(6) 0.1133(5) 0.0999 1.0000 Uani G U . . . .
N19 N 0.0064(4) 0.2811(6) 0.2627(3) 0.0731 1.0000 Uani G U . . . .
N20 N -0.0290(4) 0.2170(5) 0.2078(2) 0.0679 1.0000 Uani G U . . . .
N21 N -0.1002(4) 0.1486(6) 0.2372(3) 0.0817 1.0000 Uani G U . . . .
N22 N 0.0031(4) 0.1455(6) 0.2750(3) 0.0802 1.0000 Uani G U . . . .
N23 N -0.0639(5) 0.2091(7) 0.3111(2) 0.0916 1.0000 Uani G U . . . .
N24 N -0.1033(4) 0.2817(6) 0.2599(3) 0.0793 1.0000 Uani G U . . . .
C1 C 0.2177(3) 0.1163(5) 0.5537(3) 0.0597 1.0000 Uani G U . . . .
C2 C 0.2055(4) 0.0685(6) 0.5809(3) 0.0764 1.0000 Uani G U . . . .
C3 C 0.1548(5) 0.0478(5) 0.5850(3) 0.0766 1.0000 Uani G U . . . .
C4 C 0.1156(4) 0.0720(6) 0.5612(3) 0.0628 1.0000 Uani G U . . . .
C5 C 0.1293(3) 0.1184(5) 0.5344(2) 0.0530 1.0000 Uani G U . . . .
C6 C 0.0923(4) 0.1519(5) 0.5077(2) 0.0544 1.0000 Uani G U . . . .
C7 C 0.0403(4) 0.1351(5) 0.5025(3) 0.0636 1.0000 Uani G U . . . .
C8 C 0.0081(3) 0.1715(6) 0.4754(3) 0.0743 1.0000 Uani G U . . . .
C9 C 0.0324(4) 0.2225(6) 0.4521(3) 0.0734 1.0000 Uani G U . . . .
C10 C 0.0845(4) 0.2331(4) 0.4592(3) 0.0659 1.0000 Uani G U . . . .
C11 C 0.1184(4) 0.2825(6) 0.4379(4) 0.0749 1.0000 Uani G U . . . .
C12 C 0.0973(5) 0.3288(8) 0.4138(4) 0.1023 1.0000 Uani G U . . . .
C13 C 0.1329(7) 0.3695(7) 0.3977(4) 0.1210 1.0000 Uani G U . . . .
C14 C 0.1858(6) 0.3650(7) 0.4032(4) 0.1173 1.0000 Uani G U . . . .
C15 C 0.2044(4) 0.3142(7) 0.4298(4) 0.0963 1.0000 Uani G U . . . .
C16 C 0.1565(3) 0.3126(6) 0.5408(3) 0.0761 1.0000 Uani G U . . . .
C17 C 0.1670(5) 0.3671(6) 0.5691(4) 0.0873 1.0000 Uani G U . . . .
C18 C 0.2207(5) 0.3812(6) 0.5808(4) 0.1066 1.0000 Uani G U . . . .
C19 C 0.2582(4) 0.3467(7) 0.5618(4) 0.0910 1.0000 Uani G U . . . .
C20 C 0.2462(4) 0.2976(6) 0.5364(4) 0.0834 1.0000 Uani G U . . . .
C21 C 0.2868(4) 0.2562(5) 0.5162(3) 0.0756 1.0000 Uani G U . . . .
C22 C 0.3411(4) 0.2619(6) 0.5199(4) 0.0900 1.0000 Uani G U . . . .
C23 C 0.3713(3) 0.2174(7) 0.4978(4) 0.0799 1.0000 Uani G U . . . .
C24 C 0.3471(4) 0.1717(6) 0.4728(3) 0.0692 1.0000 Uani G U . . . .
C25 C 0.2921(4) 0.1693(5) 0.4704(3) 0.0711 1.0000 Uani G U . . . .
C26 C 0.2587(3) 0.1271(5) 0.4459(3) 0.0572 1.0000 Uani G U . . . .
C27 C 0.2781(3) 0.0782(6) 0.4225(3) 0.0616 1.0000 Uani G U . . . .
C28 C 0.2425(4) 0.0383(5) 0.4002(3) 0.0651 1.0000 Uani G U . . . .
C29 C 0.1913(4) 0.0479(5) 0.4040(3) 0.0604 1.0000 Uani G U . . . .
C30 C 0.1736(3) 0.0969(5) 0.4301(3) 0.0571 1.0000 Uani G U . . . .
C31 C 0.4660(6) 0.3297(7) 0.2880(3) 0.0989 1.0000 Uani G U . . . .
C32 C 0.4276(7) 0.3764(7) 0.2935(5) 0.1182 1.0000 Uani G U . . . .
C33 C 0.4066(6) 0.3770(7) 0.3283(5) 0.1248 1.0000 Uani G U . . . .
C34 C 0.4201(6) 0.3315(8) 0.3598(4) 0.1084 1.0000 Uani G U . . . .
C35 C 0.4597(5) 0.2853(6) 0.3496(3) 0.0785 1.0000 Uani G U . . . .
C36 C 0.4805(4) 0.2346(5) 0.3765(3) 0.0686 1.0000 Uani G U . . . .
C37 C 0.4650(4) 0.2236(6) 0.4154(3) 0.0760 1.0000 Uani G U . . . .
C38 C 0.4926(4) 0.1763(6) 0.4341(2) 0.0729 1.0000 Uani G U . . . .
C39 C 0.5327(4) 0.1391(5) 0.4192(3) 0.0587 1.0000 Uani G U . . . .
C40 C 0.5461(3) 0.1536(5) 0.3820(3) 0.0576 1.0000 Uani G U . . . .
C41 C 0.5864(4) 0.1191(5) 0.3596(3) 0.0599 1.0000 Uani G U . . . .
C42 C 0.6195(5) 0.0701(6) 0.3737(3) 0.0737 1.0000 Uani G U . . . .
C43 C 0.6591(5) 0.0444(6) 0.3489(4) 0.0878 1.0000 Uani G U . . . .
C44 C 0.6568(4) 0.0686(6) 0.3086(3) 0.0822 1.0000 Uani G U . . . .
C45 C 0.6240(4) 0.1167(6) 0.2955(2) 0.0720 1.0000 Uani G U . . . .
C46 C 0.4571(5) 0.1089(6) 0.2982(2) 0.0715 1.0000 Uani G U . . . .
C47 C 0.4258(5) 0.0671(6) 0.2772(4) 0.0846 1.0000 Uani G U . . . .
C48 C 0.4273(5) 0.0678(6) 0.2370(4) 0.0899 1.0000 Uani G U . . . .
C49 C 0.4589(5) 0.1117(6) 0.2199(2) 0.0782 1.0000 Uani G U . . . .
C50 C 0.4907(4) 0.1531(5) 0.2424(3) 0.0660 1.0000 Uani G U . . . .
C51 C 0.5281(4) 0.2021(5) 0.2285(3) 0.0595 1.0000 Uani G U . . . .
C52 C 0.5386(4) 0.2196(6) 0.1901(2) 0.0647 1.0000 Uani G U . . . .
C53 C 0.5747(5) 0.2662(6) 0.1820(2) 0.0690 1.0000 Uani G U . . . .
C54 C 0.6029(4) 0.2980(6) 0.2115(3) 0.0744 1.0000 Uani G U . . . .
C55 C 0.5912(4) 0.2804(5) 0.2502(3) 0.0676 1.0000 Uani G U . . . .
C56 C 0.6149(5) 0.3093(6) 0.2851(2) 0.0695 1.0000 Uani G U . . . .
C57 C 0.6533(5) 0.3577(7) 0.2868(3) 0.0896 1.0000 Uani G U . . . .
C58 C 0.6731(5) 0.3761(7) 0.3212(4) 0.1033 1.0000 Uani G U . . . .
C59 C 0.6532(6) 0.3512(8) 0.3543(3) 0.1061 1.0000 Uani G U . . . .
C60 C 0.6126(5) 0.3048(7) 0.3527(2) 0.0854 1.0000 Uani G U . . . .
C61 C 0.2802(4) 0.1902(7) 0.0083(5) 0.1018 1.0000 Uani G U . . . .
C62 C 0.2964(6) 0.1545(8) -0.0199(4) 0.1223 1.0000 Uani G U . . . .
C63 C 0.3483(6) 0.1373(8) -0.0236(4) 0.1194 1.0000 Uani G U . . . .
C64 C 0.3859(4) 0.1570(7) 0.0033(5) 0.1096 1.0000 Uani G U . . . .
C65 C 0.3706(4) 0.1994(7) 0.0312(4) 0.0812 1.0000 Uani G U . . . .
C66 C 0.4049(4) 0.2296(6) 0.0600(3) 0.0780 1.0000 Uani G U . . . .
C67 C 0.4574(4) 0.2237(6) 0.0625(3) 0.0796 1.0000 Uani G U . . . .
C68 C 0.4843(3) 0.2529(6) 0.0936(3) 0.0741 1.0000 Uani G U . . . .
C69 C 0.4570(4) 0.2959(6) 0.1214(3) 0.0677 1.0000 Uani G U . . . .
C70 C 0.4038(4) 0.2973(6) 0.1167(3) 0.0750 1.0000 Uani G U . . . .
C71 C 0.3672(4) 0.3325(7) 0.1415(3) 0.0784 1.0000 Uani G U . . . .
C72 C 0.3801(4) 0.3693(8) 0.1735(3) 0.0956 1.0000 Uani G U . . . .
C73 C 0.3393(5) 0.4022(8) 0.1953(3) 0.1097 1.0000 Uani G U . . . .
C74 C 0.2900(5) 0.3916(7) 0.1837(3) 0.0925 1.0000 Uani G U . . . .
C75 C 0.2763(3) 0.3570(7) 0.1503(3) 0.0850 1.0000 Uani G U . . . .
C76 C 0.3386(3) 0.3891(6) 0.0372(3) 0.0607 1.0000 Uani G U . . . .
C77 C 0.3269(5) 0.4456(5) 0.0132(3) 0.0809 1.0000 Uani G U . . . .
C78 C 0.2767(5) 0.4607(5) 0.0038(3) 0.0805 1.0000 Uani G U . . . .
C79 C 0.2356(4) 0.4231(6) 0.0182(3) 0.0764 1.0000 Uani G U . . . .
C80 C 0.2481(4) 0.3686(5) 0.0407(3) 0.0576 1.0000 Uani G U . . . .
C81 C 0.2080(4) 0.3251(5) 0.0567(3) 0.0559 1.0000 Uani G U . . . .
C82 C 0.1539(4) 0.3322(5) 0.0553(3) 0.0568 1.0000 Uani G U . . . .
C83 C 0.1239(3) 0.2819(6) 0.0740(3) 0.0674 1.0000 Uani G U . . . .
C84 C 0.1471(4) 0.2307(6) 0.0953(4) 0.0758 1.0000 Uani G U . . . .
C85 C 0.2008(4) 0.2319(5) 0.0966(3) 0.0785 1.0000 Uani G U . . . .
C86 C 0.2322(4) 0.1802(8) 0.1157(6) 0.1110 1.0000 Uani G U . . . .
C87 C 0.2139(5) 0.1244(10) 0.1347(8) 0.1672 1.0000 Uani G U . . . .
C88 C 0.2494(7) 0.0814(10) 0.1531(8) 0.1991 1.0000 Uani G U . . . .
C89 C 0.3030(6) 0.0937(11) 0.1515(8) 0.2018 1.0000 Uani G U . . . .
C90 C 0.3212(4) 0.1457(9) 0.1291(7) 0.1616 1.0000 Uani G U . . . .
C91 C 0.0243(5) 0.3164(7) 0.2945(2) 0.0968 1.0000 Uani G U . . . .
C92 C 0.0618(6) 0.3642(7) 0.2948(3) 0.0969 1.0000 Uani G U . . . .
C93 C 0.0891(5) 0.3785(6) 0.2601(4) 0.0886 1.0000 Uani G U . . . .
C94 C 0.0729(5) 0.3441(7) 0.2260(3) 0.0807 1.0000 Uani G U . . . .
C95 C 0.0312(5) 0.2976(6) 0.2296(2) 0.0693 1.0000 Uani G U . . . .
C96 C 0.0110(4) 0.2586(5) 0.1964(2) 0.0616 1.0000 Uani G U . . . .
C97 C 0.0288(4) 0.2582(5) 0.1589(3) 0.0604 1.0000 Uani G U . . . .
C98 C 0.0018(4) 0.2170(6) 0.1322(2) 0.0665 1.0000 Uani G U . . . .
C99 C -0.0407(4) 0.1775(6) 0.1434(3) 0.0689 1.0000 Uani G U . . . .
C100 C -0.0560(4) 0.1783(5) 0.1800(3) 0.0707 1.0000 Uani G U . . . .
C101 C -0.0973(4) 0.1409(6) 0.1968(3) 0.0811 1.0000 Uani G U . . . .
C102 C -0.1332(6) 0.1026(7) 0.1785(3) 0.0946 1.0000 Uani G U . . . .
C103 C -0.1747(5) 0.0700(7) 0.1978(5) 0.1081 1.0000 Uani G U . . . .
C104 C -0.1739(5) 0.0779(7) 0.2357(5) 0.1199 1.0000 Uani G U . . . .
C105 C -0.1387(6) 0.1166(8) 0.2569(3) 0.1039 1.0000 Uani G U . . . .
C106 C 0.0366(5) 0.1118(7) 0.2530(2) 0.0808 1.0000 Uani G U . . . .
C107 C 0.0727(5) 0.0645(7) 0.2671(4) 0.0926 1.0000 Uani G U . . . .
C108 C 0.0728(5) 0.0514(7) 0.3061(4) 0.1011 1.0000 Uani G U . . . .
C109 C 0.0398(6) 0.0834(7) 0.3290(3) 0.0884 1.0000 Uani G U . . . .
C110 C 0.0044(5) 0.1290(6) 0.3127(3) 0.0777 1.0000 Uani G U . . . .
C111 C -0.0366(5) 0.1687(6) 0.3361(3) 0.0852 1.0000 Uani G U . . . .
C112 C -0.0430(5) 0.1680(8) 0.3769(3) 0.0929 1.0000 Uani G U . . . .
C113 C -0.0816(5) 0.2082(8) 0.3908(2) 0.1066 1.0000 Uani G U . . . .
C114 C -0.1095(5) 0.2519(7) 0.3664(3) 0.0965 1.0000 Uani G U . . . .
C115 C -0.0991(5) 0.2523(7) 0.3273(3) 0.0862 1.0000 Uani G U . . . .
C116 C -0.1217(5) 0.2963(6) 0.2959(3) 0.0833 1.0000 Uani G U . . . .
C117 C -0.1589(5) 0.3433(7) 0.3031(3) 0.0863 1.0000 Uani G U . . . .
C118 C -0.1791(5) 0.3828(6) 0.2701(4) 0.0875 1.0000 Uani G U . . . .
C119 C -0.1601(5) 0.3661(7) 0.2319(3) 0.0823 1.0000 Uani G U . . . .
C120 C -0.1221(5) 0.3196(6) 0.2286(2) 0.0856 1.0000 Uani G U . . . .
B1 B 0.3578(3) -0.0836(4) 0.3501(2) 0.127(2) 1.0000 Uiso G U . . . .
B2 B 0.3729(3) 0.0075(4) 0.5277(2) 0.136(2) 1.0000 Uiso G U . . . .
B3 B 0.2225(3) 0.0481(4) 0.6887(2) 0.149(2) 1.0000 Uiso G U . . . .
B4 B 0.0405(3) -0.0110(4) 0.4206(2) 0.148(2) 1.0000 Uiso G U . . . .
B5 B 0.2155(3) 0.5585(4) 0.6132(2) 0.148(2) 1.0000 Uiso G U . . . .
F1 F 0.4115(3) -0.0773(6) 0.3529(3) 0.1269(19) 1.0000 Uiso G U . . . .
F2 F 0.3345(4) -0.0611(5) 0.3837(3) 0.1210(19) 1.0000 Uiso G U . . . .
F3 F 0.3469(4) -0.1510(4) 0.3445(3) 0.1161(19) 1.0000 Uiso G U . . . .
F4 F 0.3399(5) -0.0468(5) 0.3191(3) 0.1471(19) 1.0000 Uiso G U . . . .
F5 F 0.3606(5) 0.0267(6) 0.4907(2) 0.128(2) 1.0000 Uiso G U . . . .
F6 F 0.3319(4) 0.0201(6) 0.5515(3) 0.126(2) 1.0000 Uiso G U . . . .
F7 F 0.4190(4) 0.0357(6) 0.5418(4) 0.154(2) 1.0000 Uiso G U . . . .
F8 F 0.3790(5) -0.0607(4) 0.5263(3) 0.137(2) 1.0000 Uiso G U . . . .
F9 F 0.2392(5) 0.0377(7) 0.7262(2) 0.148(2) 1.0000 Uiso G U . . . .
F10 F 0.2616(4) 0.0687(5) 0.6651(3) 0.105(2) 1.0000 Uiso G U . . . .
F11 F 0.1839(4) 0.0953(6) 0.6855(4) 0.191(2) 1.0000 Uiso G U . . . .
F12 F 0.2049(5) -0.0113(5) 0.6732(4) 0.152(2) 1.0000 Uiso G U . . . .
F13 F 0.0759(4) -0.0378(5) 0.3953(3) 0.117(2) 1.0000 Uiso G U . . . .
F14 F 0.0490(5) 0.0571(4) 0.4223(3) 0.124(2) 1.0000 Uiso G U . . . .
F15 F -0.0095(3) -0.0215(6) 0.4065(4) 0.160(2) 1.0000 Uiso G U . . . .
F16 F 0.0468(6) -0.0381(7) 0.4562(3) 0.192(2) 1.0000 Uiso G U . . . .
F17 F 0.2078(5) 0.6263(4) 0.6147(3) 0.126(2) 1.0000 Uiso G U . . . .
F18 F 0.2222(5) 0.5344(6) 0.6498(3) 0.142(2) 1.0000 Uiso G U . . . .
F19 F 0.1726(4) 0.5290(6) 0.5955(3) 0.137(2) 1.0000 Uiso G U . . . .
F20 F 0.2595(4) 0.5458(7) 0.5920(4) 0.186(2) 1.0000 Uiso G U . . . .
N50 N 0.4122(8) 0.0802(9) 0.3910(5) 0.113(3) 1.0000 Uiso G U . . . .
C501 C 0.4310(9) 0.0357(8) 0.4083(4) 0.102(3) 1.0000 Uiso G U . . . .
C502 C 0.4546(9) -0.0167(9) 0.4344(6) 0.096(3) 1.0000 Uiso G U . . . .
N51 N 0.0315(9) 0.3747(12) 0.5049(6) 0.125(4) 1.0000 Uiso G U . . . .
C511 C 0.0509(10) 0.4169(13) 0.5026(9) 0.153(4) 1.0000 Uiso G U . . . .
C512 C 0.0703(16) 0.4813(15) 0.5036(13) 0.222(4) 1.0000 Uiso G U . . . .
B6 B -0.0522(6) 0.4456(7) 0.6077(4) 0.243(3) 1.0000 Uiso G U . . . .
F21 F -0.0444(9) 0.3862(8) 0.6263(6) 0.242(3) 1.0000 Uiso G U . . . .
F22 F -0.0946(7) 0.4407(11) 0.5831(6) 0.243(3) 1.0000 Uiso G U . . . .
F23 F -0.0610(9) 0.4942(9) 0.6348(6) 0.242(3) 1.0000 Uiso G U . . . .
F24 F -0.0082(7) 0.4615(11) 0.5871(6) 0.244(3) 1.0000 Uiso G U . . . .
B7 B 0.3397(6) 0.3779(8) 0.4404(4) 0.255(3) 1.0000 Uiso G U . . . .
F25 F 0.3268(9) 0.4152(11) 0.4084(5) 0.255(3) 1.0000 Uiso G U . . . .
F26 F 0.3038(8) 0.3908(11) 0.4691(6) 0.254(3) 1.0000 Uiso G U . . . .
F27 F 0.3375(9) 0.3119(8) 0.4311(7) 0.255(3) 1.0000 Uiso G U . . . .
F28 F 0.3888(7) 0.3938(12) 0.4538(7) 0.256(3) 1.0000 Uiso G U . . . .
B8 B 0.4049(11) 0.4376(15) 0.5573(8) 0.405(3) 1.0000 Uiso G U . . . .
F29 F 0.3847(16) 0.3833(18) 0.5754(12) 0.405(3) 1.0000 Uiso G U . . . .
F30 F 0.4556(12) 0.449(2) 0.5707(12) 0.405(3) 1.0000 Uiso G U . . . .
F31 F 0.3747(16) 0.4922(18) 0.5641(12) 0.405(3) 1.0000 Uiso G U . . . .
F32 F 0.4059(17) 0.426(2) 0.5177(8) 0.406(3) 1.0000 Uiso G U . . . .
N52 N 0.4186(12) 0.5840(16) 0.3424(9) 0.194(4) 1.0000 Uiso G U . . . .
C521 C 0.4174(14) 0.5540(16) 0.3710(9) 0.194(4) 1.0000 Uiso G U . . . .
C522 C 0.4232(16) 0.5248(19) 0.4108(10) 0.194(4) 1.0000 Uiso G U . . . .
N53 N -0.0015(9) 0.1039(12) 0.7012(6) 0.145(4) 1.0000 Uiso G U . . . .
C531 C 0.0314(9) 0.0673(14) 0.6936(6) 0.145(4) 1.0000 Uiso G U . . . .
C532 C 0.0670(11) 0.0169(14) 0.6756(9) 0.146(4) 1.0000 Uiso G U . . . .
N54 N 0.0511(12) 0.0122(14) 0.7723(9) 0.183(4) 1.0000 Uiso G U . . . .
C541 C 0.0466(15) 0.0220(12) 0.8052(9) 0.183(4) 1.0000 Uiso G U . . . .
C542 C 0.0384(15) 0.0280(18) 0.8480(9) 0.182(4) 1.0000 Uiso G U . . . .
N55 N 0.330(2) 0.603(3) 0.4630(13) 0.158(4) 0.5000 Uiso G U . . . .
C551 C 0.294(2) 0.574(3) 0.4509(11) 0.158(4) 0.5000 Uiso G U . . . .
C552 C 0.248(2) 0.537(3) 0.4332(18) 0.159(4) 0.5000 Uiso G U . . . .
O60 O 0.4468(7) 0.0782(9) 0.6746(6) 0.199(3) 1.0000 Uiso G U . . . .
C601 C 0.4017(14) 0.1475(17) 0.6278(8) 0.198(3) 1.0000 Uiso G U . . . .
C602 C 0.4440(11) 0.0969(14) 0.6341(6) 0.198(3) 1.0000 Uiso G U . . . .
C603 C 0.4771(10) 0.0339(13) 0.6994(8) 0.199(3) 1.0000 Uiso G U . . . .
C604 C 0.4556(14) 0.0350(17) 0.7395(7) 0.199(3) 1.0000 Uiso G U . . . .
O61 O 0.5936(14) 0.307(2) 0.4502(12) 0.166(4) 0.5000 Uiso G U . . . .
O611 O 0.6765(14) 0.227(2) 0.4444(12) 0.166(4) 0.5000 Uiso G U . . . .
C611 C 0.6297(14) 0.2608(18) 0.4651(7) 0.166(4) 1.0000 Uiso G U . . . .
O62 O 0.1514(12) 0.2254(15) 0.3016(9) 0.159(3) 0.5000 Uiso G U . . . .
C621 C 0.1107(19) 0.207(3) 0.3632(11) 0.158(3) 0.5000 Uiso G U . . . .
C622 C 0.1606(16) 0.202(2) 0.3410(9) 0.158(3) 0.5000 Uiso G U . . . .
C623 C 0.1943(15) 0.207(2) 0.2767(11) 0.158(3) 0.5000 Uiso G U . . . .
C624 C 0.183(2) 0.231(3) 0.2361(10) 0.159(3) 0.5000 Uiso G U . . . .
O501 O 0.1927(16) 0.443(2) 0.3059(12) 0.151(2) 0.5000 Uiso . U . . . .
O511 O 0.2592(16) 0.437(2) 0.3295(12) 0.151(2) 0.5000 Uiso . U . . . .
O502 O -0.0335(16) 0.372(2) 0.3893(12) 0.151(2) 0.5000 Uiso . . . . . .
O503 O 0.3263(16) 0.189(2) 0.3458(12) 0.151(2) 0.5000 Uiso . . . . . .
O513 O 0.3518(16) 0.223(2) 0.2876(12) 0.151(2) 0.5000 Uiso . . . . . .
O504 O 0.2434(16) 0.278(2) 0.7656(12) 0.151(2) 0.5000 Uiso . U . . . .
O514 O 0.2443(16) 0.277(2) 0.8099(12) 0.151(2) 0.5000 Uiso . U . . . .
O505 O 0.5203(16) 0.387(2) 0.4515(14) 0.151(2) 0.5000 Uiso . U . . . .
O515 O 0.5262(16) 0.369(2) 0.4217(13) 0.151(2) 0.5000 Uiso . U . . . .
H11 H 0.2531 0.1329 0.5521 0.0715 1.0000 Uiso . . . . . .
H21 H 0.2329 0.0497 0.5970 0.0916 1.0000 Uiso . . . . . .
H31 H 0.1465 0.0161 0.6047 0.0919 1.0000 Uiso . . . . . .
H41 H 0.0800 0.0570 0.5632 0.0754 1.0000 Uiso . . . . . .
H71 H 0.0255 0.0992 0.5171 0.0766 1.0000 Uiso . . . . . .
H91 H 0.0129 0.2472 0.4329 0.0883 1.0000 Uiso . . . . . .
H121 H 0.0602 0.3325 0.4087 0.1229 1.0000 Uiso . . . . . .
H131 H 0.1199 0.4042 0.3811 0.1452 1.0000 Uiso . . . . . .
H141 H 0.2096 0.3941 0.3902 0.1411 1.0000 Uiso . . . . . .
H151 H 0.2414 0.3110 0.4357 0.1162 1.0000 Uiso . . . . . .
H161 H 0.1210 0.3014 0.5336 0.0920 1.0000 Uiso . . . . . .
H171 H 0.1385 0.3926 0.5793 0.1051 1.0000 Uiso . . . . . .
H181 H 0.2294 0.4129 0.6007 0.1284 1.0000 Uiso . . . . . .
H191 H 0.2946 0.3575 0.5666 0.1097 1.0000 Uiso . . . . . .
H221 H 0.3573 0.2944 0.5366 0.1085 1.0000 Uiso . . . . . .
H241 H 0.3679 0.1423 0.4574 0.0833 1.0000 Uiso . . . . . .
H271 H 0.3154 0.0708 0.4212 0.0742 1.0000 Uiso . . . . . .
H281 H 0.2553 0.0052 0.3827 0.0783 1.0000 Uiso . . . . . .
H291 H 0.1664 0.0219 0.3892 0.0725 1.0000 Uiso . . . . . .
H301 H 0.1364 0.1025 0.4333 0.0687 1.0000 Uiso . . . . . .
H311 H 0.4836 0.3300 0.2636 0.1182 1.0000 Uiso . . . . . .
H321 H 0.4167 0.4068 0.2734 0.1411 1.0000 Uiso . . . . . .
H331 H 0.3803 0.4100 0.3332 0.1493 1.0000 Uiso . . . . . .
H341 H 0.4039 0.3327 0.3847 0.1302 1.0000 Uiso . . . . . .
H371 H 0.4371 0.2480 0.4272 0.0914 1.0000 Uiso . . . . . .
H391 H 0.5503 0.1050 0.4340 0.0705 1.0000 Uiso . . . . . .
H421 H 0.6161 0.0536 0.3997 0.0888 1.0000 Uiso . . . . . .
H431 H 0.6853 0.0134 0.3578 0.1056 1.0000 Uiso . . . . . .
H441 H 0.6803 0.0488 0.2905 0.0988 1.0000 Uiso . . . . . .
H451 H 0.6253 0.1314 0.2690 0.0866 1.0000 Uiso . . . . . .
H461 H 0.4562 0.1058 0.3260 0.0861 1.0000 Uiso . . . . . .
H471 H 0.4027 0.0370 0.2901 0.1016 1.0000 Uiso . . . . . .
H481 H 0.4062 0.0375 0.2219 0.1077 1.0000 Uiso . . . . . .
H491 H 0.4596 0.1146 0.1921 0.0936 1.0000 Uiso . . . . . .
H521 H 0.5198 0.1980 0.1692 0.0776 1.0000 Uiso . . . . . .
H541 H 0.6293 0.3306 0.2059 0.0894 1.0000 Uiso . . . . . .
H571 H 0.6655 0.3779 0.2634 0.1072 1.0000 Uiso . . . . . .
H581 H 0.7018 0.4072 0.3226 0.1237 1.0000 Uiso . . . . . .
H591 H 0.6671 0.3657 0.3790 0.1269 1.0000 Uiso . . . . . .
H601 H 0.5981 0.2879 0.3762 0.1021 1.0000 Uiso . . . . . .
H611 H 0.2434 0.2001 0.0107 0.1221 1.0000 Uiso . . . . . .
H621 H 0.2714 0.1393 -0.0392 0.1467 1.0000 Uiso . . . . . .
H631 H 0.3586 0.1110 -0.0454 0.1432 1.0000 Uiso . . . . . .
H641 H 0.4216 0.1413 0.0022 0.1316 1.0000 Uiso . . . . . .
H671 H 0.4761 0.1997 0.0430 0.0956 1.0000 Uiso . . . . . .
H691 H 0.4753 0.3209 0.1411 0.0814 1.0000 Uiso . . . . . .
H721 H 0.4163 0.3733 0.1817 0.1149 1.0000 Uiso . . . . . .
H731 H 0.3476 0.4304 0.2170 0.1320 1.0000 Uiso . . . . . .
H741 H 0.2623 0.4088 0.1994 0.1114 1.0000 Uiso . . . . . .
H751 H 0.2400 0.3554 0.1420 0.1022 1.0000 Uiso . . . . . .
H761 H 0.3743 0.3780 0.0441 0.0730 1.0000 Uiso . . . . . .
H771 H 0.3550 0.4727 0.0037 0.0971 1.0000 Uiso . . . . . .
H781 H 0.2692 0.4977 -0.0130 0.0965 1.0000 Uiso . . . . . .
H791 H 0.1996 0.4348 0.0127 0.0918 1.0000 Uiso . . . . . .
H821 H 0.1373 0.3693 0.0425 0.0682 1.0000 Uiso . . . . . .
H841 H 0.1269 0.1972 0.1081 0.0910 1.0000 Uiso . . . . . .
H871 H 0.1768 0.1153 0.1352 0.2006 1.0000 Uiso . . . . . .
H881 H 0.2368 0.0433 0.1669 0.2388 1.0000 Uiso . . . . . .
H891 H 0.3274 0.0662 0.1659 0.2421 1.0000 Uiso . . . . . .
H901 H 0.3582 0.1501 0.1246 0.1942 1.0000 Uiso . . . . . .
H911 H 0.0085 0.3062 0.3189 0.1160 1.0000 Uiso . . . . . .
H921 H 0.0700 0.3882 0.3181 0.1160 1.0000 Uiso . . . . . .
H931 H 0.1174 0.4102 0.2598 0.1061 1.0000 Uiso . . . . . .
H941 H 0.0893 0.3520 0.2016 0.0966 1.0000 Uiso . . . . . .
H971 H 0.0583 0.2847 0.1514 0.0723 1.0000 Uiso . . . . . .
H991 H -0.0587 0.1500 0.1246 0.0827 1.0000 Uiso . . . . . .
H1021 H -0.1307 0.0970 0.1509 0.1136 1.0000 Uiso . . . . . .
H1031 H -0.2012 0.0443 0.1844 0.1297 1.0000 Uiso . . . . . .
H1041 H -0.2002 0.0547 0.2499 0.1438 1.0000 Uiso . . . . . .
H1051 H -0.1413 0.1207 0.2845 0.1248 1.0000 Uiso . . . . . .
H1061 H 0.0360 0.1207 0.2257 0.0971 1.0000 Uiso . . . . . .
H1071 H 0.0963 0.0421 0.2501 0.1112 1.0000 Uiso . . . . . .
H1081 H 0.0968 0.0192 0.3168 0.1216 1.0000 Uiso . . . . . .
H1091 H 0.0404 0.0753 0.3565 0.1060 1.0000 Uiso . . . . . .
H1121 H -0.0214 0.1408 0.3937 0.1118 1.0000 Uiso . . . . . .
H1141 H -0.1355 0.2812 0.3768 0.1161 1.0000 Uiso . . . . . .
H1171 H -0.1715 0.3504 0.3289 0.1036 1.0000 Uiso . . . . . .
H1181 H -0.2038 0.4182 0.2737 0.1050 1.0000 Uiso . . . . . .
H1191 H -0.1745 0.3878 0.2092 0.0989 1.0000 Uiso . . . . . .
H1201 H -0.1073 0.3122 0.2036 0.1029 1.0000 Uiso . . . . . .
H5021 H 0.4628 -0.0554 0.4194 0.1150 1.0000 Uiso . . . . . .
H5022 H 0.4862 0.0002 0.4465 0.1150 1.0000 Uiso . . . . . .
H5023 H 0.4299 -0.0284 0.4540 0.1150 1.0000 Uiso . . . . . .
H5121 H 0.1024 0.4833 0.4894 0.2668 1.0000 Uiso . . . . . .
H5122 H 0.0772 0.4941 0.5300 0.2668 1.0000 Uiso . . . . . .
H5123 H 0.0449 0.5109 0.4921 0.2668 1.0000 Uiso . . . . . .
H5221 H 0.4011 0.4862 0.4128 0.2331 1.0000 Uiso . . . . . .
H5222 H 0.4128 0.5571 0.4297 0.2331 1.0000 Uiso . . . . . .
H5223 H 0.4592 0.5124 0.4155 0.2331 1.0000 Uiso . . . . . .
H5321 H 0.0973 0.0101 0.6922 0.1751 1.0000 Uiso . . . . . .
H5322 H 0.0484 -0.0244 0.6724 0.1751 1.0000 Uiso . . . . . .
H5323 H 0.0780 0.0326 0.6508 0.1751 1.0000 Uiso . . . . . .
H5421 H 0.0515 0.0702 0.8569 0.2190 1.0000 Uiso . . . . . .
H5422 H 0.0568 -0.0072 0.8612 0.2190 1.0000 Uiso . . . . . .
H5423 H 0.0014 0.0250 0.8531 0.2190 1.0000 Uiso . . . . . .
H552 H 0.2276 0.5174 0.4533 0.1903 0.5000 Uiso . . . . . .
H553 H 0.2262 0.5676 0.4185 0.1903 0.5000 Uiso . . . . . .
H554 H 0.2606 0.5031 0.4163 0.1903 0.5000 Uiso . . . . . .
H6011 H 0.4000 0.1597 0.6009 0.2375 1.0000 Uiso . . . . . .
H6012 H 0.4094 0.1862 0.6432 0.2375 1.0000 Uiso . . . . . .
H6013 H 0.3685 0.1292 0.6352 0.2375 1.0000 Uiso . . . . . .
H6021 H 0.4772 0.1153 0.6266 0.2376 1.0000 Uiso . . . . . .
H6022 H 0.4363 0.0583 0.6186 0.2376 1.0000 Uiso . . . . . .
H6031 H 0.5132 0.0482 0.7002 0.2388 1.0000 Uiso . . . . . .
H6032 H 0.4751 -0.0104 0.6892 0.2388 1.0000 Uiso . . . . . .
H6041 H 0.4759 0.0055 0.7558 0.2385 1.0000 Uiso . . . . . .
H6042 H 0.4577 0.0793 0.7497 0.2385 1.0000 Uiso . . . . . .
H6043 H 0.4196 0.0207 0.7387 0.2385 1.0000 Uiso . . . . . .
H6111 H 0.6456 0.2825 0.4872 0.1994 1.0000 Uiso . . . . . .
H6112 H 0.6084 0.2244 0.4737 0.1994 1.0000 Uiso . . . . . .
H6211 H 0.1169 0.1917 0.3893 0.1902 0.5000 Uiso . . . . . .
H6212 H 0.0991 0.2524 0.3637 0.1902 0.5000 Uiso . . . . . .
H6213 H 0.0841 0.1799 0.3509 0.1902 0.5000 Uiso . . . . . .
H6221 H 0.1872 0.2294 0.3534 0.1900 0.5000 Uiso . . . . . .
H6222 H 0.1722 0.1569 0.3406 0.1900 0.5000 Uiso . . . . . .
H6231 H 0.2263 0.2270 0.2862 0.1901 0.5000 Uiso . . . . . .
H6232 H 0.1981 0.1595 0.2766 0.1901 0.5000 Uiso . . . . . .
H6241 H 0.2112 0.2186 0.2197 0.1905 0.5000 Uiso . . . . . .
H6242 H 0.1789 0.2783 0.2362 0.1905 0.5000 Uiso . . . . . .
H6243 H 0.1507 0.2108 0.2266 0.1905 0.5000 Uiso . . . . . .
H6113 H 0.6568 0.2442 0.4487 0.1994 0.5000 Uiso . . . . . .
H6114 H 0.6082 0.2920 0.4510 0.1994 0.5000 Uiso . . . . . .
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 0.0033 0.0016 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 0.0013 0.0007 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'
F 0.0171 0.0103 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 0.3463 0.8444 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'
N 0.0061 0.0033 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 0.0106 0.0060 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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Fe1 . N2 . 80.5(4) yes
N1 . Fe1 . N3 . 160.9(5) yes
N2 . Fe1 . N3 . 80.4(5) yes
N1 . Fe1 . N4 . 92.0(4) yes
N2 . Fe1 . N4 . 101.2(4) yes
N3 . Fe1 . N4 . 90.5(5) yes
N1 . Fe1 . N5 . 97.9(5) yes
N2 . Fe1 . N5 . 177.0(5) yes
N3 . Fe1 . N5 . 101.2(5) yes
N4 . Fe1 . N5 . 81.3(4) yes
N1 . Fe1 . N6 . 90.3(4) yes
N2 . Fe1 . N6 . 97.2(4) yes
N3 . Fe1 . N6 . 93.3(5) yes
N4 . Fe1 . N6 . 161.6(4) yes
N5 . Fe1 . N6 . 80.3(4) yes
N7 . Fe2 . N8 . 81.3(5) yes
N7 . Fe2 . N9 . 162.5(5) yes
N8 . Fe2 . N9 . 81.2(4) yes
N7 . Fe2 . N10 . 90.9(5) yes
N8 . Fe2 . N10 . 98.7(4) yes
N9 . Fe2 . N10 . 92.0(5) yes
N7 . Fe2 . N11 . 98.4(5) yes
N8 . Fe2 . N11 . 179.4(5) yes
N9 . Fe2 . N11 . 99.1(4) yes
N10 . Fe2 . N11 . 80.7(4) yes
N7 . Fe2 . N12 . 92.1(5) yes
N8 . Fe2 . N12 . 99.2(5) yes
N9 . Fe2 . N12 . 90.5(5) yes
N10 . Fe2 . N12 . 162.1(4) yes
N11 . Fe2 . N12 . 81.3(4) yes
N13 . Fe3 . N14 . 81.0(5) yes
N13 . Fe3 . N15 . 163.1(5) yes
N14 . Fe3 . N15 . 82.2(5) yes
N13 . Fe3 . N16 . 91.0(5) yes
N14 . Fe3 . N16 . 99.2(5) yes
N15 . Fe3 . N16 . 90.8(5) yes
N13 . Fe3 . N17 . 99.5(5) yes
N14 . Fe3 . N17 . 179.3(5) yes
N15 . Fe3 . N17 . 97.3(5) yes
N16 . Fe3 . N17 . 80.3(4) yes
N13 . Fe3 . N18 . 91.1(7) yes
N14 . Fe3 . N18 . 98.6(5) yes
N15 . Fe3 . N18 . 92.3(6) yes
N16 . Fe3 . N18 . 162.2(5) yes
N17 . Fe3 . N18 . 81.9(5) yes
N19 . Fe4 . N20 . 81.0(5) yes
N19 . Fe4 . N21 . 161.5(5) yes
N20 . Fe4 . N21 . 80.7(5) yes
N19 . Fe4 . N22 . 90.7(5) yes
N20 . Fe4 . N22 . 96.4(5) yes
N21 . Fe4 . N22 . 94.0(5) yes
N19 . Fe4 . N23 . 98.7(6) yes
N20 . Fe4 . N23 . 177.6(5) yes
N21 . Fe4 . N23 . 99.7(6) yes
N22 . Fe4 . N23 . 81.3(5) yes
N19 . Fe4 . N24 . 91.7(5) yes
N20 . Fe4 . N24 . 101.0(5) yes
N21 . Fe4 . N24 . 89.1(5) yes
N22 . Fe4 . N24 . 162.7(5) yes
N23 . Fe4 . N24 . 81.4(5) yes
S2 . S1 . C23 . 105.8(5) yes
S1 . S2 . C38 . 104.4(5) yes
S4 . S3 . C53 . 104.5(5) yes
S3 . S4 . C68 . 108.4(5) yes
S6 . S5 . C83 . 104.6(5) yes
S5 . S6 . C98 . 104.9(5) yes
S8 . S7 . C113 . 107.8(6) yes
S7 . S8 . C8 . 106.3(6) yes
Fe1 . N1 . C1 . 126.3(6) yes
Fe1 . N1 . C5 . 115.8(6) yes
C1 . N1 . C5 . 117.822 yes
Fe1 . N2 . C6 . 117.2(6) yes
Fe1 . N2 . C10 . 119.8(6) yes
C6 . N2 . C10 . 122.978 yes
Fe1 . N3 . C11 . 116.4(7) yes
Fe1 . N3 . C15 . 127.0(7) yes
C11 . N3 . C15 . 115.470 yes
Fe1 . N4 . C16 . 125.4(6) yes
Fe1 . N4 . C20 . 114.5(6) yes
C16 . N4 . C20 . 120.049 yes
Fe1 . N5 . C21 . 119.9(6) yes
Fe1 . N5 . C25 . 119.2(6) yes
C21 . N5 . C25 . 120.334 yes
Fe1 . N6 . C26 . 114.7(5) yes
Fe1 . N6 . C30 . 127.5(5) yes
C26 . N6 . C30 . 117.840 yes
Fe2 . N7 . C31 . 127.2(7) yes
Fe2 . N7 . C35 . 113.7(7) yes
C31 . N7 . C35 . 118.720 yes
Fe2 . N8 . C36 . 118.7(6) yes
Fe2 . N8 . C40 . 120.9(6) yes
C36 . N8 . C40 . 120.352 yes
Fe2 . N9 . C41 . 113.8(5) yes
Fe2 . N9 . C45 . 126.9(5) yes
C41 . N9 . C45 . 119.290 yes
Fe2 . N10 . C46 . 129.2(6) yes
Fe2 . N10 . C50 . 114.8(6) yes
C46 . N10 . C50 . 115.754 yes
Fe2 . N11 . C51 . 119.3(6) yes
Fe2 . N11 . C55 . 117.7(6) yes
C51 . N11 . C55 . 122.646 yes
Fe2 . N12 . C56 . 114.6(6) yes
Fe2 . N12 . C60 . 126.9(6) yes
C56 . N12 . C60 . 118.406 yes
Fe3 . N13 . C61 . 127.8(7) yes
Fe3 . N13 . C65 . 113.8(7) yes
C61 . N13 . C65 . 118.434 yes
Fe3 . N14 . C66 . 119.5(7) yes
Fe3 . N14 . C70 . 119.6(7) yes
C66 . N14 . C70 . 120.881 yes
Fe3 . N15 . C71 . 114.7(6) yes
Fe3 . N15 . C75 . 129.2(6) yes
C71 . N15 . C75 . 116.080 yes
Fe3 . N16 . C76 . 126.2(6) yes
Fe3 . N16 . C80 . 113.2(6) yes
C76 . N16 . C80 . 120.579 yes
Fe3 . N17 . C81 . 120.2(6) yes
Fe3 . N17 . C85 . 118.0(6) yes
C81 . N17 . C85 . 121.787 yes
Fe3 . N18 . C86 . 113.4(7) yes
Fe3 . N18 . C90 . 126.4(7) yes
C86 . N18 . C90 . 119.956 yes
Fe4 . N19 . C91 . 129.4(6) yes
Fe4 . N19 . C95 . 117.4(6) yes
C91 . N19 . C95 . 113.169 yes
Fe4 . N20 . C96 . 119.8(6) yes
Fe4 . N20 . C100 . 120.5(6) yes
C96 . N20 . C100 . 119.666 yes
Fe4 . N21 . C101 . 113.5(7) yes
Fe4 . N21 . C105 . 126.7(7) yes
C101 . N21 . C105 . 119.608 yes
Fe4 . N22 . C106 . 128.4(7) yes
Fe4 . N22 . C110 . 116.7(7) yes
C106 . N22 . C110 . 114.943 yes
Fe4 . N23 . C111 . 121.5(7) yes
Fe4 . N23 . C115 . 121.3(7) yes
C111 . N23 . C115 . 116.612 yes
Fe4 . N24 . C116 . 114.9(6) yes
Fe4 . N24 . C120 . 127.1(6) yes
C116 . N24 . C120 . 117.750 yes
N1 . C1 . C2 . 119.616 yes
N1 . C1 . H11 . 120.191 no
C2 . C1 . H11 . 120.192 no
C1 . C2 . C3 . 120.467 yes
C1 . C2 . H21 . 119.765 no
C3 . C2 . H21 . 119.768 no
C2 . C3 . C4 . 120.504 yes
C2 . C3 . H31 . 119.745 no
C4 . C3 . H31 . 119.752 no
C3 . C4 . C5 . 117.312 yes
C3 . C4 . H41 . 121.340 no
C5 . C4 . H41 . 121.348 no
C4 . C5 . N1 . 124.088 yes
C4 . C5 . C6 . 124.8(7) yes
N1 . C5 . C6 . 111.1(7) yes
C5 . C6 . N2 . 115.4(7) yes
C5 . C6 . C7 . 125.0(7) yes
N2 . C6 . C7 . 119.143 yes
C6 . C7 . C8 . 119.767 yes
C6 . C7 . H71 . 120.120 no
C8 . C7 . H71 . 120.113 no
C7 . C8 . S8 . 116.4(7) yes
C7 . C8 . C9 . 118.629 yes
S8 . C8 . C9 . 124.4(7) yes
C8 . C9 . C10 . 115.886 yes
C8 . C9 . H91 . 122.057 no
C10 . C9 . H91 . 122.057 no
C9 . C10 . N2 . 122.849 yes
C9 . C10 . C11 . 125.2(8) yes
N2 . C10 . C11 . 111.7(8) yes
C10 . C11 . N3 . 111.0(9) yes
C10 . C11 . C12 . 121.9(9) yes
N3 . C11 . C12 . 127.088 yes
C11 . C12 . C13 . 114.279 yes
C11 . C12 . H121 . 122.864 no
C13 . C12 . H121 . 122.857 no
C12 . C13 . C14 . 124.955 yes
C12 . C13 . H131 . 117.527 no
C14 . C13 . H131 . 117.518 no
C13 . C14 . C15 . 116.560 yes
C13 . C14 . H141 . 121.723 no
C15 . C14 . H141 . 121.717 no
C14 . C15 . N3 . 121.495 yes
C14 . C15 . H151 . 119.253 no
N3 . C15 . H151 . 119.252 no
N4 . C16 . C17 . 119.880 yes
N4 . C16 . H161 . 120.067 no
C17 . C16 . H161 . 120.053 no
C16 . C17 . C18 . 118.943 yes
C16 . C17 . H171 . 120.530 no
C18 . C17 . H171 . 120.527 no
C17 . C18 . C19 . 115.714 yes
C17 . C18 . H181 . 122.141 no
C19 . C18 . H181 . 122.145 no
C18 . C19 . C20 . 122.258 yes
C18 . C19 . H191 . 118.870 no
C20 . C19 . H191 . 118.872 no
N4 . C20 . C19 . 122.843 yes
N4 . C20 . C21 . 113.4(8) yes
C19 . C20 . C21 . 123.7(8) yes
C20 . C21 . N5 . 110.6(8) yes
C20 . C21 . C22 . 126.9(8) yes
N5 . C21 . C22 . 122.410 yes
C21 . C22 . C23 . 116.589 yes
C21 . C22 . H221 . 121.706 no
C23 . C22 . H221 . 121.705 no
C22 . C23 . S1 . 112.0(7) yes
C22 . C23 . C24 . 120.896 yes
S1 . C23 . C24 . 127.1(7) yes
C23 . C24 . C25 . 119.211 yes
C23 . C24 . H241 . 120.394 no
C25 . C24 . H241 . 120.395 no
C24 . C25 . N5 . 120.223 yes
C24 . C25 . C26 . 128.7(7) yes
N5 . C25 . C26 . 110.9(7) yes
C25 . C26 . N6 . 114.6(7) yes
C25 . C26 . C27 . 123.1(7) yes
N6 . C26 . C27 . 122.052 yes
C26 . C27 . C28 . 119.358 yes
C26 . C27 . H271 . 120.319 no
C28 . C27 . H271 . 120.323 no
C27 . C28 . C29 . 118.639 yes
C27 . C28 . H281 . 120.680 no
C29 . C28 . H281 . 120.681 no
C28 . C29 . C30 . 119.354 yes
C28 . C29 . H291 . 120.325 no
C30 . C29 . H291 . 120.320 no
C29 . C30 . N6 . 122.595 yes
C29 . C30 . H301 . 118.706 no
N6 . C30 . H301 . 118.699 no
N7 . C31 . C32 . 124.827 yes
N7 . C31 . H311 . 117.589 no
C32 . C31 . H311 . 117.584 no
C31 . C32 . C33 . 115.633 yes
C31 . C32 . H321 . 122.183 no
C33 . C32 . H321 . 122.185 no
C32 . C33 . C34 . 125.388 yes
C32 . C33 . H331 . 117.304 no
C34 . C33 . H331 . 117.308 no
C33 . C34 . C35 . 112.552 yes
C33 . C34 . H341 . 123.725 no
C35 . C34 . H341 . 123.723 no
C34 . C35 . N7 . 122.698 yes
C34 . C35 . C36 . 123.1(9) yes
N7 . C35 . C36 . 114.2(9) yes
C35 . C36 . N8 . 111.9(8) yes
C35 . C36 . C37 . 126.9(8) yes
N8 . C36 . C37 . 121.108 yes
C36 . C37 . C38 . 114.425 yes
C36 . C37 . H371 . 122.790 no
C38 . C37 . H371 . 122.784 no
S2 . C38 . C37 . 121.1(7) yes
S2 . C38 . C39 . 112.4(7) yes
C37 . C38 . C39 . 126.192 yes
C38 . C39 . C40 . 115.921 yes
C38 . C39 . H391 . 122.040 no
C40 . C39 . H391 . 122.039 no
C39 . C40 . N8 . 121.903 yes
C39 . C40 . C41 . 125.7(7) yes
N8 . C40 . C41 . 112.2(7) yes
C40 . C41 . N9 . 111.7(7) yes
C40 . C41 . C42 . 125.3(7) yes
N9 . C41 . C42 . 122.967 yes
C41 . C42 . C43 . 118.463 yes
C41 . C42 . H421 . 120.768 no
C43 . C42 . H421 . 120.770 no
C42 . C43 . C44 . 115.568 yes
C42 . C43 . H431 . 122.217 no
C44 . C43 . H431 . 122.215 no
C43 . C44 . C45 . 124.532 yes
C43 . C44 . H441 . 117.735 no
C45 . C44 . H441 . 117.732 no
N9 . C45 . C44 . 118.818 yes
N9 . C45 . H451 . 120.590 no
C44 . C45 . H451 . 120.592 no
N10 . C46 . C47 . 123.980 yes
N10 . C46 . H461 . 118.014 no
C47 . C46 . H461 . 118.006 no
C46 . C47 . C48 . 120.124 yes
C46 . C47 . H471 . 119.945 no
C48 . C47 . H471 . 119.931 no
C47 . C48 . C49 . 118.373 yes
C47 . C48 . H481 . 120.822 no
C49 . C48 . H481 . 120.805 no
C48 . C49 . C50 . 119.820 yes
C48 . C49 . H491 . 120.096 no
C50 . C49 . H491 . 120.083 no
N10 . C50 . C49 . 121.759 yes
N10 . C50 . C51 . 111.5(8) yes
C49 . C50 . C51 . 126.7(8) yes
C50 . C51 . N11 . 113.4(8) yes
C50 . C51 . C52 . 128.2(8) yes
N11 . C51 . C52 . 118.343 yes
C51 . C52 . C53 . 120.877 yes
C51 . C52 . H521 . 119.559 no
C53 . C52 . H521 . 119.564 no
S3 . C53 . C52 . 125.9(7) yes
S3 . C53 . C54 . 112.6(7) yes
C52 . C53 . C54 . 120.946 yes
C53 . C54 . C55 . 117.397 yes
C53 . C54 . H541 . 121.300 no
C55 . C54 . H541 . 121.303 no
C54 . C55 . N11 . 119.734 yes
C54 . C55 . C56 . 126.0(8) yes
N11 . C55 . C56 . 114.3(8) yes
C55 . C56 . N12 . 111.9(8) yes
C55 . C56 . C57 . 126.6(8) yes
N12 . C56 . C57 . 121.490 yes
C56 . C57 . C58 . 119.141 yes
C56 . C57 . H571 . 120.425 no
C58 . C57 . H571 . 120.434 no
C57 . C58 . C59 . 120.495 yes
C57 . C58 . H581 . 119.751 no
C59 . C58 . H581 . 119.754 no
C58 . C59 . C60 . 120.178 yes
C58 . C59 . H591 . 119.911 no
C60 . C59 . H591 . 119.911 no
C59 . C60 . N12 . 120.077 yes
C59 . C60 . H601 . 119.961 no
N12 . C60 . H601 . 119.962 no
N13 . C61 . C62 . 118.775 yes
N13 . C61 . H611 . 120.618 no
C62 . C61 . H611 . 120.607 no
C61 . C62 . C63 . 122.280 yes
C61 . C62 . H621 . 118.867 no
C63 . C62 . H621 . 118.852 no
C62 . C63 . C64 . 121.509 yes
C62 . C63 . H631 . 119.256 no
C64 . C63 . H631 . 119.236 no
C63 . C64 . C65 . 117.023 yes
C63 . C64 . H641 . 121.498 no
C65 . C64 . H641 . 121.478 no
N13 . C65 . C64 . 121.406 yes
N13 . C65 . C66 . 113.2(10) yes
C64 . C65 . C66 . 125.3(10) yes
C65 . C66 . N14 . 112.5(9) yes
C65 . C66 . C67 . 126.5(9) yes
N14 . C66 . C67 . 121.053 yes
C66 . C67 . C68 . 119.122 yes
C66 . C67 . H671 . 120.437 no
C68 . C67 . H671 . 120.442 no
S4 . C68 . C67 . 116.5(7) yes
S4 . C68 . C69 . 122.3(7) yes
C67 . C68 . C69 . 121.178 yes
C68 . C69 . C70 . 114.518 yes
C68 . C69 . H691 . 122.740 no
C70 . C69 . H691 . 122.742 no
N14 . C70 . C69 . 122.807 yes
N14 . C70 . C71 . 111.4(9) yes
C69 . C70 . C71 . 125.8(9) yes
C70 . C71 . N15 . 112.1(9) yes
C70 . C71 . C72 . 126.3(9) yes
N15 . C71 . C72 . 121.539 yes
C71 . C72 . C73 . 120.249 yes
C71 . C72 . H721 . 119.879 no
C73 . C72 . H721 . 119.872 no
C72 . C73 . C74 . 116.850 yes
C72 . C73 . H731 . 121.580 no
C74 . C73 . H731 . 121.570 no
C73 . C74 . C75 . 123.518 yes
C73 . C74 . H741 . 118.247 no
C75 . C74 . H741 . 118.236 no
C74 . C75 . N15 . 121.407 yes
C74 . C75 . H751 . 119.301 no
N15 . C75 . H751 . 119.292 no
N16 . C76 . C77 . 118.585 yes
N16 . C76 . H761 . 120.711 no
C77 . C76 . H761 . 120.704 no
C76 . C77 . C78 . 120.125 yes
C76 . C77 . H771 . 119.942 no
C78 . C77 . H771 . 119.933 no
C77 . C78 . C79 . 120.485 yes
C77 . C78 . H781 . 119.761 no
C79 . C78 . H781 . 119.753 no
C78 . C79 . C80 . 117.966 yes
C78 . C79 . H791 . 121.020 no
C80 . C79 . H791 . 121.015 no
C79 . C80 . N16 . 122.193 yes
C79 . C80 . C81 . 122.4(8) yes
N16 . C80 . C81 . 115.4(8) yes
C80 . C81 . N17 . 110.8(8) yes
C80 . C81 . C82 . 128.7(8) yes
N17 . C81 . C82 . 120.010 yes
C81 . C82 . C83 . 116.765 yes
C81 . C82 . H821 . 121.619 no
C83 . C82 . H821 . 121.617 no
S5 . C83 . C82 . 112.5(7) yes
S5 . C83 . C84 . 124.9(7) yes
C82 . C83 . C84 . 122.620 yes
C83 . C84 . C85 . 114.724 yes
C83 . C84 . H841 . 122.638 no
C85 . C84 . H841 . 122.637 no
C84 . C85 . N17 . 123.656 yes
C84 . C85 . C86 . 122.7(8) yes
N17 . C85 . C86 . 113.5(8) yes
C85 . C86 . N18 . 113.1(9) yes
C85 . C86 . C87 . 127.2(9) yes
N18 . C86 . C87 . 119.697 yes
C86 . C87 . C88 . 119.818 yes
C86 . C87 . H871 . 120.086 no
C88 . C87 . H871 . 120.096 no
C87 . C88 . C89 . 119.989 yes
C87 . C88 . H881 . 119.999 no
C89 . C88 . H881 . 120.012 no
C88 . C89 . C90 . 119.685 yes
C88 . C89 . H891 . 120.155 no
C90 . C89 . H891 . 120.159 no
C89 . C90 . N18 . 120.159 yes
C89 . C90 . H901 . 119.922 no
N18 . C90 . H901 . 119.919 no
N19 . C91 . C92 . 126.379 yes
N19 . C91 . H911 . 116.811 no
C92 . C91 . H911 . 116.810 no
C91 . C92 . C93 . 119.539 yes
C91 . C92 . H921 . 120.232 no
C93 . C92 . H921 . 120.229 no
C92 . C93 . C94 . 117.348 yes
C92 . C93 . H931 . 121.328 no
C94 . C93 . H931 . 121.324 no
C93 . C94 . C95 . 116.996 yes
C93 . C94 . H941 . 121.504 no
C95 . C94 . H941 . 121.500 no
C94 . C95 . N19 . 126.415 yes
C94 . C95 . C96 . 122.2(8) yes
N19 . C95 . C96 . 111.4(8) yes
C95 . C96 . N20 . 110.4(8) yes
C95 . C96 . C97 . 128.1(8) yes
N20 . C96 . C97 . 121.453 yes
C96 . C97 . C98 . 116.910 yes
C96 . C97 . H971 . 121.545 no
C98 . C97 . H971 . 121.546 no
S6 . C98 . C97 . 123.3(6) yes
S6 . C98 . C99 . 115.0(7) yes
C97 . C98 . C99 . 121.565 yes
C98 . C99 . C100 . 119.681 yes
C98 . C99 . H991 . 120.161 no
C100 . C99 . H991 . 120.158 no
N20 . C100 . C99 . 120.435 yes
N20 . C100 . C101 . 111.7(9) yes
C99 . C100 . C101 . 127.8(9) yes
C100 . C101 . N21 . 113.4(10) yes
C100 . C101 . C102 . 127.6(10) yes
N21 . C101 . C102 . 118.921 yes
C101 . C102 . C103 . 123.107 yes
C101 . C102 . H1021 . 118.448 no
C103 . C102 . H1021 . 118.445 no
C102 . C103 . C104 . 114.413 yes
C102 . C103 . H1031 . 122.790 no
C104 . C103 . H1031 . 122.797 no
C103 . C104 . C105 . 126.316 yes
C103 . C104 . H1041 . 116.836 no
C105 . C104 . H1041 . 116.848 no
C104 . C105 . N21 . 117.558 yes
C104 . C105 . H1051 . 121.216 no
N21 . C105 . H1051 . 121.226 no
N22 . C106 . C107 . 124.502 yes
N22 . C106 . H1061 . 117.749 no
C107 . C106 . H1061 . 117.749 no
C106 . C107 . C108 . 117.382 yes
C106 . C107 . H1071 . 121.308 no
C108 . C107 . H1071 . 121.309 no
C107 . C108 . C109 . 120.179 yes
C107 . C108 . H1081 . 119.909 no
C109 . C108 . H1081 . 119.911 no
C108 . C109 . C110 . 119.045 yes
C108 . C109 . H1091 . 120.477 no
C110 . C109 . H1091 . 120.478 no
C109 . C110 . N22 . 123.843 yes
C109 . C110 . C111 . 124.2(8) yes
N22 . C110 . C111 . 111.9(8) yes
C110 . C111 . N23 . 108.5(8) yes
C110 . C111 . C112 . 127.0(8) yes
N23 . C111 . C112 . 124.430 yes
C111 . C112 . C113 . 115.938 yes
C111 . C112 . H1121 . 122.035 no
C113 . C112 . H1121 . 122.027 no
S7 . C113 . C112 . 123.5(8) yes
S7 . C113 . C114 . 114.7(8) yes
C112 . C113 . C114 . 121.437 yes
C113 . C114 . C115 . 119.097 yes
C113 . C114 . H1141 . 120.453 no
C115 . C114 . H1141 . 120.450 no
C114 . C115 . N23 . 122.153 yes
C114 . C115 . C116 . 129.1(9) yes
N23 . C115 . C116 . 108.8(9) yes
C115 . C116 . N24 . 113.2(9) yes
C115 . C116 . C117 . 122.1(8) yes
N24 . C116 . C117 . 124.580 yes
C116 . C117 . C118 . 117.607 yes
C116 . C117 . H1171 . 121.194 no
C118 . C117 . H1171 . 121.199 no
C117 . C118 . C119 . 117.512 yes
C117 . C118 . H1181 . 121.243 no
C119 . C118 . H1181 . 121.245 no
C118 . C119 . C120 . 119.052 yes
C118 . C119 . H1191 . 120.474 no
C120 . C119 . H1191 . 120.473 no
N24 . C120 . C119 . 123.173 yes
N24 . C120 . H1201 . 118.413 no
C119 . C120 . H1201 . 118.413 no
F1 . B1 . F2 . 110.633 yes
F1 . B1 . F3 . 107.180 yes
F2 . B1 . F3 . 110.310 yes
F1 . B1 . F4 . 108.563 yes
F2 . B1 . F4 . 109.528 yes
F3 . B1 . F4 . 110.589 yes
F5 . B2 . F6 . 110.298 yes
F5 . B2 . F7 . 113.033 yes
F6 . B2 . F7 . 111.367 yes
F5 . B2 . F8 . 105.876 yes
F6 . B2 . F8 . 106.986 yes
F7 . B2 . F8 . 108.944(3) yes
F9 . B3 . F10 . 113.381 yes
F9 . B3 . F11 . 112.975 yes
F10 . B3 . F11 . 105.609 yes
F9 . B3 . F12 . 109.032 yes
F10 . B3 . F12 . 105.477 yes
F11 . B3 . F12 . 110.066(3) yes
F13 . B4 . F14 . 108.033(3) yes
F13 . B4 . F15 . 109.265(3) yes
F14 . B4 . F15 . 108.068 yes
F13 . B4 . F16 . 110.520 yes
F14 . B4 . F16 . 110.091 yes
F15 . B4 . F16 . 110.786 yes
F17 . B5 . F18 . 109.509 yes
F17 . B5 . F19 . 109.451 yes
F18 . B5 . F19 . 109.915 yes
F17 . B5 . F20 . 108.776 yes
F18 . B5 . F20 . 109.816 yes
F19 . B5 . F20 . 109.353 yes
N50 . C501 . C502 . 173.659(16) yes
C501 . C502 . H5021 . 109.471 no
C501 . C502 . H5022 . 109.451 no
H5021 . C502 . H5022 . 109.456 no
C501 . C502 . H5023 . 109.490 no
H5021 . C502 . H5023 . 109.488 no
H5022 . C502 . H5023 . 109.471 no
N51 . C511 . C512 . 168.94(2) yes
C511 . C512 . H5121 . 109.447 no
C511 . C512 . H5122 . 109.427 no
H5121 . C512 . H5122 . 109.419 no
C511 . C512 . H5123 . 109.513 no
H5121 . C512 . H5123 . 109.515 no
H5122 . C512 . H5123 . 109.506 no
F21 . B6 . F22 . 109.594 yes
F21 . B6 . F23 . 108.956 yes
F22 . B6 . F23 . 109.780 yes
F21 . B6 . F24 . 109.512 yes
F22 . B6 . F24 . 109.669(3) yes
F23 . B6 . F24 . 109.314 yes
F25 . B7 . F26 . 108.877 yes
F25 . B7 . F27 . 109.456(3) yes
F26 . B7 . F27 . 109.039 yes
F25 . B7 . F28 . 110.309 yes
F26 . B7 . F28 . 109.132(3) yes
F27 . B7 . F28 . 110.000 yes
F29 . B8 . F30 . 109.423 yes
F29 . B8 . F31 . 110.317 yes
F30 . B8 . F31 . 109.886 yes
F29 . B8 . F32 . 109.570(3) yes
F30 . B8 . F32 . 108.760(3) yes
F31 . B8 . F32 . 108.859 yes
N52 . C521 . C522 . 169.017(18) yes
C521 . C522 . H5221 . 109.509 no
C521 . C522 . H5222 . 109.491 no
H5221 . C522 . H5222 . 109.475 no
C521 . C522 . H5223 . 109.468 no
H5221 . C522 . H5223 . 109.464 no
H5222 . C522 . H5223 . 109.422 no
N53 . C531 . C532 . 167.290(14) yes
C531 . C532 . H5321 . 109.476 no
C531 . C532 . H5322 . 109.450 no
H5321 . C532 . H5322 . 109.461 no
C531 . C532 . H5323 . 109.490 no
H5321 . C532 . H5323 . 109.485 no
H5322 . C532 . H5323 . 109.465 no
N54 . C541 . C542 . 174.38(2) yes
C541 . C542 . H5421 . 109.490 no
C541 . C542 . H5422 . 109.494 no
H5421 . C542 . H5422 . 109.496 no
C541 . C542 . H5423 . 109.453 no
H5421 . C542 . H5423 . 109.452 no
H5422 . C542 . H5423 . 109.444 no
N55 . C551 . C552 . 177.2(6) yes
C551 . C552 . H552 . 109.541 no
C551 . C552 . H553 . 109.577 no
H552 . C552 . H553 . 109.634 no
C551 . C552 . H554 . 109.322 no
H552 . C552 . H554 . 109.419 no
H553 . C552 . H554 . 109.334 no
C602 . O60 . C603 . 138.180 yes
C602 . C601 . H6011 . 109.484 no
C602 . C601 . H6012 . 109.482 no
H6011 . C601 . H6012 . 109.475 no
C602 . C601 . H6013 . 109.458 no
H6011 . C601 . H6013 . 109.467 no
H6012 . C601 . H6013 . 109.462 no
C601 . C602 . O60 . 109.774 yes
C601 . C602 . H6021 . 109.367 no
O60 . C602 . H6021 . 109.398 no
C601 . C602 . H6022 . 109.399 no
O60 . C602 . H6022 . 109.424 no
H6021 . C602 . H6022 . 109.465 no
O60 . C603 . C604 . 109.774 yes
O60 . C603 . H6031 . 109.382 no
C604 . C603 . H6031 . 109.404 no
O60 . C603 . H6032 . 109.392 no
C604 . C603 . H6032 . 109.437 no
H6031 . C603 . H6032 . 109.438 no
C603 . C604 . H6041 . 109.431 no
C603 . C604 . H6042 . 109.472 no
H6041 . C604 . H6042 . 109.507 no
C603 . C604 . H6043 . 109.432 no
H6041 . C604 . H6043 . 109.464 no
H6042 . C604 . H6043 . 109.521 no
C611 . O611 . H6113 . 14.674 no
O611 . C611 . O61 . 128.573 yes
O611 . C611 . H6111 . 104.505 no
O61 . C611 . H6111 . 104.486 no
O611 . C611 . H6112 . 104.531 no
O61 . C611 . H6112 . 104.506 no
H6111 . C611 . H6112 . 109.469 no
O611 . C611 . H6113 . 9.560 no
O61 . C611 . H6113 . 119.014 no
H6111 . C611 . H6113 . 109.487 no
H6112 . C611 . H6113 . 109.486 no
O611 . C611 . H6114 . 119.024 no
O61 . C611 . H6114 . 9.549 no
H6111 . C611 . H6114 . 109.461 no
H6112 . C611 . H6114 . 109.460 no
H6113 . C611 . H6114 . 109.464 no
C622 . O62 . C623 . 111.450 yes
C622 . C621 . H6211 . 109.490 no
C622 . C621 . H6212 . 109.477 no
H6211 . C621 . H6212 . 109.477 no
C622 . C621 . H6213 . 109.469 no
H6211 . C621 . H6213 . 109.466 no
H6212 . C621 . H6213 . 109.450 no
C621 . C622 . O62 . 109.642(3) yes
C621 . C622 . H6221 . 109.411 no
O62 . C622 . H6221 . 109.441 no
C621 . C622 . H6222 . 109.417 no
O62 . C622 . H6222 . 109.439 no
H6221 . C622 . H6222 . 109.477 no
O62 . C623 . C624 . 109.646 yes
O62 . C623 . H6231 . 109.415 no
C624 . C623 . H6231 . 109.447 no
O62 . C623 . H6232 . 109.426 no
C624 . C623 . H6232 . 109.446 no
H6231 . C623 . H6232 . 109.447 no
C623 . C624 . H6241 . 109.440 no
C623 . C624 . H6242 . 109.452 no
H6241 . C624 . H6242 . 109.467 no
C623 . C624 . H6243 . 109.464 no
H6241 . C624 . H6243 . 109.494 no
H6242 . C624 . H6243 . 109.511 no
C611 . H6113 . O611 . 155.766 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N1 . 1.983(7) yes
Fe1 . N2 . 1.921(8) yes
Fe1 . N3 . 1.979(9) yes
Fe1 . N4 . 1.999(8) yes
Fe1 . N5 . 1.901(8) yes
Fe1 . N6 . 1.982(7) yes
Fe2 . N7 . 1.999(9) yes
Fe2 . N8 . 1.883(7) yes
Fe2 . N9 . 1.973(8) yes
Fe2 . N10 . 1.981(8) yes
Fe2 . N11 . 1.886(7) yes
Fe2 . N12 . 1.985(9) yes
Fe3 . N13 . 1.997(10) yes
Fe3 . N14 . 1.869(8) yes
Fe3 . N15 . 1.932(9) yes
Fe3 . N16 . 1.992(8) yes
Fe3 . N17 . 1.901(8) yes
Fe3 . N18 . 1.981(10) yes
Fe4 . N19 . 1.923(10) yes
Fe4 . N20 . 1.844(7) yes
Fe4 . N21 . 2.017(11) yes
Fe4 . N22 . 1.960(9) yes
Fe4 . N23 . 1.850(8) yes
Fe4 . N24 . 1.961(9) yes
S1 . S2 . 2.019(8) yes
S1 . C23 . 1.749(9) yes
S2 . C38 . 1.834(9) yes
S3 . S4 . 2.033(8) yes
S3 . C53 . 1.783(8) yes
S4 . C68 . 1.777(9) yes
S5 . S6 . 2.018(8) yes
S5 . C83 . 1.806(9) yes
S6 . C98 . 1.806(9) yes
S7 . S8 . 2.021(10) yes
S7 . C113 . 1.737(10) yes
S8 . C8 . 1.736(10) yes
N1 . C1 . 1.364 yes
N1 . C5 . 1.357 yes
N2 . C6 . 1.316 yes
N2 . C10 . 1.352 yes
N3 . C11 . 1.391 yes
N3 . C15 . 1.327 yes
N4 . C16 . 1.277 yes
N4 . C20 . 1.384 yes
N5 . C21 . 1.373 yes
N5 . C25 . 1.351 yes
N6 . C26 . 1.345 yes
N6 . C30 . 1.343 yes
N7 . C31 . 1.345 yes
N7 . C35 . 1.347 yes
N8 . C36 . 1.355 yes
N8 . C40 . 1.338 yes
N9 . C41 . 1.440 yes
N9 . C45 . 1.372 yes
N10 . C46 . 1.318 yes
N10 . C50 . 1.399 yes
N11 . C51 . 1.341 yes
N11 . C55 . 1.347 yes
N12 . C56 . 1.373 yes
N12 . C60 . 1.345 yes
N13 . C61 . 1.429 yes
N13 . C65 . 1.389 yes
N14 . C66 . 1.368 yes
N14 . C70 . 1.374 yes
N15 . C71 . 1.429 yes
N15 . C75 . 1.384 yes
N16 . C76 . 1.341 yes
N16 . C80 . 1.355 yes
N17 . C81 . 1.327 yes
N17 . C85 . 1.345 yes
N18 . C86 . 1.397 yes
N18 . C90 . 1.378 yes
N19 . C91 . 1.377 yes
N19 . C95 . 1.357 yes
N20 . C96 . 1.379 yes
N20 . C100 . 1.404 yes
N21 . C101 . 1.404 yes
N21 . C105 . 1.364 yes
N22 . C106 . 1.337 yes
N22 . C110 . 1.341 yes
N23 . C111 . 1.365 yes
N23 . C115 . 1.373 yes
N24 . C116 . 1.367 yes
N24 . C120 . 1.399 yes
C1 . C2 . 1.385 yes
C1 . H11 . 0.960 no
C2 . C3 . 1.363 yes
C2 . H21 . 0.960 no
C3 . C4 . 1.367 yes
C3 . H31 . 0.960 no
C4 . C5 . 1.362 yes
C4 . H41 . 0.960 no
C5 . C6 . 1.467(11) yes
C6 . C7 . 1.372 yes
C7 . C8 . 1.433 yes
C7 . H71 . 0.960 no
C8 . C9 . 1.448 yes
C9 . C10 . 1.359 yes
C9 . H91 . 0.960 no
C10 . C11 . 1.515(11) yes
C11 . C12 . 1.351 yes
C12 . C13 . 1.348 yes
C12 . H121 . 0.960 no
C13 . C14 . 1.355 yes
C13 . H131 . 0.960 no
C14 . C15 . 1.446 yes
C14 . H141 . 0.960 no
C15 . H151 . 0.960 no
C16 . C17 . 1.488 yes
C16 . H161 . 0.960 no
C17 . C18 . 1.444 yes
C17 . H171 . 0.960 no
C18 . C19 . 1.357 yes
C18 . H181 . 0.960 no
C19 . C20 . 1.351 yes
C19 . H191 . 0.960 no
C20 . C21 . 1.508(11) yes
C21 . C22 . 1.387 yes
C22 . C23 . 1.413 yes
C22 . H221 . 0.960 no
C23 . C24 . 1.394 yes
C24 . C25 . 1.397 yes
C24 . H241 . 0.960 no
C25 . C26 . 1.458(10) yes
C26 . C27 . 1.371 yes
C27 . C28 . 1.424 yes
C27 . H271 . 0.960 no
C28 . C29 . 1.325 yes
C28 . H281 . 0.960 no
C29 . C30 . 1.413 yes
C29 . H291 . 0.960 no
C30 . H301 . 0.960 no
C31 . C32 . 1.371 yes
C31 . H311 . 0.960 no
C32 . C33 . 1.325 yes
C32 . H321 . 0.960 no
C33 . C34 . 1.455 yes
C33 . H331 . 0.960 no
C34 . C35 . 1.420 yes
C34 . H341 . 0.960 no
C35 . C36 . 1.470(13) yes
C36 . C37 . 1.422 yes
C37 . C38 . 1.341 yes
C37 . H371 . 0.960 no
C38 . C39 . 1.373 yes
C39 . C40 . 1.367 yes
C39 . H391 . 0.960 no
C40 . C41 . 1.469(10) yes
C41 . C42 . 1.379 yes
C42 . C43 . 1.431 yes
C42 . H421 . 0.960 no
C43 . C44 . 1.471 yes
C43 . H431 . 0.960 no
C44 . C45 . 1.350 yes
C44 . H441 . 0.960 no
C45 . H451 . 0.960 no
C46 . C47 . 1.357 yes
C46 . H461 . 0.960 no
C47 . C48 . 1.386 yes
C47 . H471 . 0.960 no
C48 . C49 . 1.340 yes
C48 . H481 . 0.960 no
C49 . C50 . 1.387 yes
C49 . H491 . 0.960 no
C50 . C51 . 1.457(10) yes
C51 . C52 . 1.401 yes
C52 . C53 . 1.344 yes
C52 . H521 . 0.960 no
C53 . C54 . 1.389 yes
C54 . C55 . 1.420 yes
C54 . H541 . 0.960 no
C55 . C56 . 1.457(12) yes
C56 . C57 . 1.377 yes
C57 . C58 . 1.335 yes
C57 . H571 . 0.960 no
C58 . C59 . 1.355 yes
C58 . H581 . 0.960 no
C59 . C60 . 1.392 yes
C59 . H591 . 0.960 no
C60 . H601 . 0.960 no
C61 . C62 . 1.286 yes
C61 . H611 . 0.960 no
C62 . C63 . 1.369 yes
C62 . H621 . 0.960 no
C63 . C64 . 1.378 yes
C63 . H631 . 0.960 no
C64 . C65 . 1.350 yes
C64 . H641 . 0.960 no
C65 . C66 . 1.443(13) yes
C66 . C67 . 1.340 yes
C67 . C68 . 1.392 yes
C67 . H671 . 0.960 no
C68 . C69 . 1.476 yes
C69 . C70 . 1.359 yes
C69 . H691 . 0.960 no
C70 . C71 . 1.458(11) yes
C71 . C72 . 1.364 yes
C72 . C73 . 1.452 yes
C72 . H721 . 0.960 no
C73 . C74 . 1.323 yes
C73 . H731 . 0.960 no
C74 . C75 . 1.387 yes
C74 . H741 . 0.960 no
C75 . H751 . 0.960 no
C76 . C77 . 1.435 yes
C76 . H761 . 0.960 no
C77 . C78 . 1.345 yes
C77 . H771 . 0.960 no
C78 . C79 . 1.389 yes
C78 . H781 . 0.960 no
C79 . C80 . 1.376 yes
C79 . H791 . 0.960 no
C80 . C81 . 1.460(10) yes
C81 . C82 . 1.382 yes
C82 . C83 . 1.429 yes
C82 . H821 . 0.960 no
C83 . C84 . 1.389 yes
C84 . C85 . 1.367 yes
C84 . H841 . 0.960 no
C85 . C86 . 1.459(13) yes
C86 . C87 . 1.387 yes
C87 . C88 . 1.394 yes
C87 . H871 . 0.960 no
C88 . C89 . 1.387 yes
C88 . H881 . 0.960 no
C89 . C90 . 1.386 yes
C89 . H891 . 0.960 no
C90 . H901 . 0.960 no
C91 . C92 . 1.354 yes
C91 . H911 . 0.960 no
C92 . C93 . 1.422 yes
C92 . H921 . 0.960 no
C93 . C94 . 1.420 yes
C93 . H931 . 0.960 no
C94 . C95 . 1.421 yes
C94 . H941 . 0.960 no
C95 . C96 . 1.473(11) yes
C96 . C97 . 1.377 yes
C97 . C98 . 1.406 yes
C97 . H971 . 0.960 no
C98 . C99 . 1.401 yes
C99 . C100 . 1.331 yes
C99 . H991 . 0.960 no
C100 . C101 . 1.424(11) yes
C101 . C102 . 1.342 yes
C102 . C103 . 1.420 yes
C102 . H1021 . 0.960 no
C103 . C104 . 1.314 yes
C103 . H1031 . 0.960 no
C104 . C105 . 1.384 yes
C104 . H1041 . 0.960 no
C105 . H1051 . 0.960 no
C106 . C107 . 1.402 yes
C106 . H1061 . 0.960 no
C107 . C108 . 1.369 yes
C107 . H1071 . 0.960 no
C108 . C109 . 1.330 yes
C108 . H1081 . 0.960 no
C109 . C110 . 1.397 yes
C109 . H1091 . 0.960 no
C110 . C111 . 1.550(13) yes
C111 . C112 . 1.422 yes
C112 . C113 . 1.365 yes
C112 . H1121 . 0.960 no
C113 . C114 . 1.401 yes
C114 . C115 . 1.381 yes
C114 . H1141 . 0.960 no
C115 . C116 . 1.504(12) yes
C116 . C117 . 1.363 yes
C117 . C118 . 1.473 yes
C117 . H1171 . 0.960 no
C118 . C119 . 1.453 yes
C118 . H1181 . 0.960 no
C119 . C120 . 1.352 yes
C119 . H1191 . 0.960 no
C120 . H1201 . 0.960 no
B1 . F1 . 1.370 yes
B1 . F2 . 1.388 yes
B1 . F3 . 1.39643(5) yes
B1 . F4 . 1.374 yes
B2 . F5 . 1.362 yes
B2 . F6 . 1.364 yes
B2 . F7 . 1.381 yes
B2 . F8 . 1.38109(5) yes
B3 . F9 . 1.370 yes
B3 . F10 . 1.361 yes
B3 . F11 . 1.369 yes
B3 . F12 . 1.381 yes
B4 . F13 . 1.375 yes
B4 . F14 . 1.38821(5) yes
B4 . F15 . 1.368 yes
B4 . F16 . 1.350 yes
B5 . F17 . 1.37802(5) yes
B5 . F18 . 1.361 yes
B5 . F19 . 1.374 yes
B5 . F20 . 1.371 yes
N50 . C501 . 1.173 yes
C501 . C502 . 1.504 yes
C502 . H5021 . 0.960 no
C502 . H5022 . 0.960 no
C502 . H5023 . 0.960 no
N51 . C511 . 0.984 yes
C511 . C512 . 1.38660(6) yes
C512 . H5121 . 0.960 no
C512 . H5122 . 0.960 no
C512 . H5123 . 0.959 no
B6 . F21 . 1.371 yes
B6 . F22 . 1.362 yes
B6 . F23 . 1.375 yes
B6 . F24 . 1.373 yes
B7 . F25 . 1.371 yes
B7 . F26 . 1.384 yes
B7 . F27 . 1.36830(5) yes
B7 . F28 . 1.358 yes
B8 . F29 . 1.363 yes
B8 . F30 . 1.378 yes
B8 . F31 . 1.364 yes
B8 . F32 . 1.385 yes
N52 . C521 . 1.157 yes
C521 . C522 . 1.500 yes
C522 . H5221 . 0.960 no
C522 . H5222 . 0.960 no
C522 . H5223 . 0.960 no
N53 . C531 . 1.150 yes
C531 . C532 . 1.499 yes
C532 . H5321 . 0.960 no
C532 . H5322 . 0.960 no
C532 . H5323 . 0.960 no
N54 . C541 . 1.160 yes
C541 . C542 . 1.50024(5) yes
C542 . H5421 . 0.960 no
C542 . H5422 . 0.960 no
C542 . H5423 . 0.960 no
N55 . C551 . 1.15052(17) yes
C551 . C552 . 1.5032(2) yes
C552 . H552 . 0.959 no
C552 . H553 . 0.960 no
C552 . H554 . 0.962 no
O60 . C602 . 1.450 yes
O60 . C603 . 1.445 yes
C601 . C602 . 1.494 yes
C601 . H6011 . 0.960 no
C601 . H6012 . 0.960 no
C601 . H6013 . 0.960 no
C602 . H6021 . 0.960 no
C602 . H6022 . 0.960 no
C603 . C604 . 1.499 yes
C603 . H6031 . 0.960 no
C603 . H6032 . 0.960 no
C604 . H6041 . 0.960 no
C604 . H6042 . 0.959 no
C604 . H6043 . 0.960 no
O61 . C611 . 1.400 yes
O611 . C611 . 1.555 yes
O611 . H6113 . 0.629 no
C611 . H6111 . 0.960 no
C611 . H6112 . 0.960 no
C611 . H6113 . 0.960 no
C611 . H6114 . 0.960 no
O62 . C622 . 1.450 yes
O62 . C623 . 1.449 yes
C621 . C622 . 1.498 yes
C621 . H6211 . 0.960 no
C621 . H6212 . 0.960 no
C621 . H6213 . 0.960 no
C622 . H6221 . 0.960 no
C622 . H6222 . 0.960 no
C623 . C624 . 1.503 yes
C623 . H6231 . 0.960 no
C623 . H6232 . 0.960 no
C624 . H6241 . 0.960 no
C624 . H6242 . 0.960 no
C624 . H6243 . 0.960 no
