#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:43:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179074 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/36/4303631.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_4303631
loop_
_publ_author_name
'Lea T. Dulatas'
'Seth N. Brown'
'Edema Ojomo'
'Bruce C. Noll'
'Matthew J. Cavo'
'Paul B. Holt'
'Matthew M. Wopperer'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of Notre Dame
251 Nieuwland Science Hall
Notre Dame, IN 46556-5670
USA
;
_publ_contact_author_email       Seth.N.Brown.114@nd.edu
_publ_contact_author_fax         1(574)6316652
_publ_contact_author_name        'Professor Seth N. Brown'
_publ_contact_author_phone       1(574)6314659
_publ_section_title
;
Intermetallic Communication in Titanium(IV) Ferrocenyldiketonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10789
_journal_page_last               10799
_journal_paper_doi               10.1021/ic901683c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C120 H96 Fe6 O15 Ti3, 2(C4 H8 O), 2(C H Cl3)'
_chemical_formula_sum            'C130 H114 Cl6 Fe6 O17 Ti3'
_chemical_formula_weight         2639.71
_chemical_name_common
;
Tri(mu-oxo)tris((DiferrocenylBob)titanium(IV)) bis(chloroform) bis
(tetrahydrofuran) solvate
;
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.654(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8856(9)
_cell_length_b                   24.3763(14)
_cell_length_c                   30.8018(17)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.46
_cell_volume                     11914.7(12)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .982
_diffrn_measured_fraction_theta_max .982
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            222767
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.48
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

 Sheldrick, G. M. (2004) SADABS, University of Göttingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5416
_exptl_crystal_recrystallization_method
;
 Crystals were grown by vapor diffusion of tetrahydrofuran into chloroform
;
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_platon_squeeze_details
; 
 Spek, A. L. J. Appl. Cryst (2003) 36, 7-13.
;
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.599
_refine_diff_density_rms         .078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         45830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+0.5998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                35164
_reflns_number_total             45830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901683c_si_002_1.cif
_cod_data_source_block           muoxosq
_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_database_code               4303631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 1.018556(13) 0.177883(9) 0.202746(6) 0.01336(4) Uani 1 1 d . . .
Ti2 Ti 0.806249(13) 0.162690(9) 0.186105(7) 0.01497(4) Uani 1 1 d . . .
Ti3 Ti 0.926168(14) 0.203744(9) 0.102755(6) 0.01563(4) Uani 1 1 d . . .
Fe11 Fe 0.98904(4) -0.03039(3) 0.242553(15) 0.02291(10) Uani 0.698(2) 1 d P A 1
Fe13 Fe 1.00550(8) -0.04586(6) 0.24156(4) 0.02291(10) Uani 0.302(2) 1 d P A 2
Fe12 Fe 1.156210(14) 0.362980(9) 0.180899(7) 0.02420(5) Uani 1 1 d . . .
Fe21 Fe 0.676488(12) 0.029757(9) 0.073798(6) 0.02079(4) Uani 1 1 d . . .
Fe22 Fe 0.816758(15) 0.310797(11) 0.307752(8) 0.03416(6) Uani 1 1 d . . .
Fe31 Fe 1.154441(12) 0.066715(9) 0.058586(6) 0.02041(4) Uani 1 1 d . . .
Fe32 Fe 0.69126(4) 0.34583(2) 0.085628(15) 0.03327(11) Uani 0.6016(8) 1 d P B 1
Fe33 Fe 0.72266(6) 0.36465(4) 0.09180(2) 0.03327(11) Uani 0.3984(8) 1 d P B 2
O1 O 0.90996(5) 0.16416(4) 0.21373(3) 0.01622(16) Uani 1 1 d . . .
O2 O 1.00711(6) 0.19906(4) 0.14628(3) 0.01651(16) Uani 1 1 d . . .
O3 O 0.83432(6) 0.18455(4) 0.13254(3) 0.01854(17) Uani 1 1 d . . .
O11 O 1.14905(5) 0.17063(4) 0.20353(3) 0.01627(16) Uani 1 1 d . . .
O12 O 1.02858(6) 0.09789(4) 0.19264(3) 0.01889(17) Uani 1 1 d . . .
O13 O 1.05235(6) 0.17033(4) 0.26961(3) 0.01623(16) Uani 1 1 d . . .
O14 O 1.02679(6) 0.25695(4) 0.21756(3) 0.01750(16) Uani 1 1 d . . .
O21 O 0.76399(6) 0.12080(4) 0.24118(3) 0.01883(17) Uani 1 1 d . . .
O22 O 0.79867(6) 0.08773(4) 0.16147(3) 0.01763(17) Uani 1 1 d . . .
O23 O 0.67660(6) 0.16939(4) 0.17784(3) 0.01943(17) Uani 1 1 d . . .
O24 O 0.79168(6) 0.23795(4) 0.20922(3) 0.02214(19) Uani 1 1 d . . .
O31 O 0.85613(6) 0.20044(4) 0.04355(3) 0.01954(17) Uani 1 1 d . . .
O32 O 0.96190(6) 0.13050(4) 0.08365(3) 0.01746(17) Uani 1 1 d . . .
O33 O 1.00979(6) 0.23876(4) 0.05933(3) 0.01976(18) Uani 1 1 d . . .
O34 O 0.89359(8) 0.28129(4) 0.10911(3) 0.0268(2) Uani 1 1 d . B .
C11 C 1.28857(8) 0.14112(6) 0.22151(4) 0.0212(2) Uani 1 1 d . . .
H11A H 1.3167 0.1078 0.2335 0.025 Uiso 1 1 calc R . .
H11B H 1.3134 0.1495 0.1934 0.025 Uiso 1 1 calc R . .
C12 C 1.19541(8) 0.12937(6) 0.21366(4) 0.0170(2) Uani 1 1 d . . .
C13 C 1.16725(8) 0.07516(6) 0.21515(4) 0.0192(2) Uani 1 1 d . . .
H13 H 1.2048 0.0472 0.2253 0.023 Uiso 1 1 calc R . .
C14 C 1.08428(8) 0.06152(5) 0.20193(4) 0.0169(2) Uani 1 1 d . A .
C15 C 1.12601(8) 0.18339(5) 0.33772(4) 0.0179(2) Uani 1 1 d . . .
H15A H 1.1574 0.2133 0.3530 0.021 Uiso 1 1 calc R . .
H15B H 1.0761 0.1748 0.3546 0.021 Uiso 1 1 calc R . .
C16 C 1.09624(7) 0.20366(5) 0.29292(4) 0.0159(2) Uani 1 1 d . . .
C17 C 1.11540(8) 0.25754(5) 0.28095(4) 0.0189(2) Uani 1 1 d . . .
H17 H 1.1550 0.2779 0.2985 0.023 Uiso 1 1 calc R . .
C18 C 1.07789(8) 0.28211(5) 0.24394(4) 0.0174(2) Uani 1 1 d . . .
C21 C 0.68474(9) 0.06252(7) 0.28526(4) 0.0243(3) Uani 1 1 d . . .
H21A H 0.6498 0.0290 0.2818 0.029 Uiso 1 1 calc R . .
H21B H 0.7319 0.0543 0.3064 0.029 Uiso 1 1 calc R . .
C22 C 0.71990(8) 0.07751(6) 0.24177(4) 0.0191(2) Uani 1 1 d . . .
C23 C 0.70457(8) 0.04256(6) 0.20630(4) 0.0200(2) Uani 1 1 d . . .
H23 H 0.6649 0.0136 0.2086 0.024 Uiso 1 1 calc R . .
C24 C 0.74589(8) 0.04903(5) 0.16776(4) 0.0174(2) Uani 1 1 d . . .
C25 C 0.53268(8) 0.18489(7) 0.19273(5) 0.0256(3) Uani 1 1 d . . .
H25A H 0.5008 0.2079 0.2127 0.031 Uiso 1 1 calc R . .
H25B H 0.5140 0.1950 0.1627 0.031 Uiso 1 1 calc R . .
C26 C 0.62556(8) 0.19847(6) 0.19923(4) 0.0214(2) Uani 1 1 d . . .
C27 C 0.64894(9) 0.24320(7) 0.22494(5) 0.0268(3) Uani 1 1 d . . .
H27 H 0.6078 0.2608 0.2415 0.032 Uiso 1 1 calc R . .
C28 C 0.73176(9) 0.26294(6) 0.22701(5) 0.0246(3) Uani 1 1 d . . .
C31 C 0.82256(10) 0.18777(7) -0.03162(4) 0.0272(3) Uani 1 1 d . . .
H31A H 0.7625 0.1800 -0.0268 0.033 Uiso 1 1 calc R . .
H31B H 0.8402 0.1636 -0.0554 0.033 Uiso 1 1 calc R . .
C32 C 0.87466(9) 0.17414(6) 0.00945(4) 0.0201(2) Uani 1 1 d . . .
C33 C 0.93502(9) 0.13307(6) 0.00796(4) 0.0213(2) Uani 1 1 d . . .
H33 H 0.9501 0.1193 -0.0195 0.026 Uiso 1 1 calc R . .
C34 C 0.97406(8) 0.11154(5) 0.04561(4) 0.0172(2) Uani 1 1 d . . .
C35 C 1.06018(11) 0.29256(7) 0.00160(5) 0.0307(3) Uani 1 1 d . . .
H35A H 1.0460 0.3279 -0.0128 0.037 Uiso 1 1 calc R . .
H35B H 1.1179 0.2958 0.0149 0.037 Uiso 1 1 calc R . .
C36 C 0.99900(10) 0.28266(6) 0.03736(4) 0.0233(3) Uani 1 1 d . . .
C37 C 0.93773(12) 0.32220(6) 0.04481(5) 0.0310(3) Uani 1 1 d . B .
H37 H 0.9294 0.3513 0.0246 0.037 Uiso 1 1 calc R . .
C38 C 0.88858(13) 0.32020(6) 0.08097(5) 0.0338(4) Uani 1 1 d . . .
C111 C 1.29291(8) 0.18438(6) 0.29724(4) 0.0204(2) Uani 1 1 d . . .
C112 C 1.30580(8) 0.18849(6) 0.25244(4) 0.0205(2) Uani 1 1 d . . .
C113 C 1.33586(8) 0.23762(6) 0.23612(5) 0.0244(3) Uani 1 1 d . . .
H113 H 1.3438 0.2408 0.2059 0.029 Uiso 1 1 calc R . .
C114 C 1.35444(9) 0.28204(7) 0.26309(5) 0.0290(3) Uani 1 1 d . . .
H114 H 1.3747 0.3153 0.2513 0.035 Uiso 1 1 calc R . .
C115 C 1.34320(9) 0.27753(7) 0.30738(5) 0.0282(3) Uani 1 1 d . . .
H115 H 1.3560 0.3077 0.3261 0.034 Uiso 1 1 calc R . .
C116 C 1.31320(9) 0.22898(6) 0.32428(5) 0.0241(3) Uani 1 1 d . . .
H116 H 1.3063 0.2260 0.3547 0.029 Uiso 1 1 calc R . .
C121 C 1.26007(8) 0.13352(6) 0.31733(4) 0.0197(2) Uani 1 1 d . . .
C122 C 1.18175(8) 0.13311(6) 0.33691(4) 0.0181(2) Uani 1 1 d . . .
C123 C 1.15600(9) 0.08558(6) 0.35738(4) 0.0231(3) Uani 1 1 d . . .
H123 H 1.1031 0.0851 0.3705 0.028 Uiso 1 1 calc R . .
C124 C 1.20592(11) 0.03891(6) 0.35902(5) 0.0294(3) Uani 1 1 d . . .
H124 H 1.1872 0.0069 0.3732 0.035 Uiso 1 1 calc R . .
C125 C 1.28328(11) 0.03914(7) 0.33988(5) 0.0304(3) Uani 1 1 d . . .
H125 H 1.3178 0.0073 0.3410 0.037 Uiso 1 1 calc R . .
C126 C 1.30992(9) 0.08612(6) 0.31912(5) 0.0258(3) Uani 1 1 d . . .
H126 H 1.3628 0.0861 0.3059 0.031 Uiso 1 1 calc R . .
C131 C 1.05425(8) 0.00533(5) 0.19594(4) 0.0180(2) Uani 1 1 d . . .
C132 C 0.96901(9) -0.00656(6) 0.18142(4) 0.0207(2) Uani 1 1 d . A .
H132 H 0.9274 0.0198 0.1728 0.025 Uiso 1 1 calc R C 1
C133 C 0.95750(10) -0.06356(6) 0.18204(5) 0.0248(3) Uani 1 1 d . . .
H133 H 0.9070 -0.0825 0.1738 0.030 Uiso 1 1 calc R A 1
C134 C 1.03414(12) -0.08787(7) 0.19711(7) 0.0429(4) Uani 1 1 d . A .
H134 H 1.0436 -0.1261 0.2010 0.051 Uiso 1 1 calc R D 1
C135 C 1.09487(10) -0.04584(6) 0.20548(6) 0.0328(3) Uani 1 1 d . A .
H135 H 1.1518 -0.0509 0.2155 0.039 Uiso 1 1 calc R E 1
C141 C 0.91735(16) 0.02143(13) 0.27712(7) 0.0373(5) Uani 0.6983(15) 1 d P A 1
H141 H 0.8878 0.0526 0.2660 0.045 Uiso 0.6983(15) 1 calc PR A 1
C142 C 1.00132(18) 0.02138(15) 0.29460(8) 0.0369(6) Uani 0.6983(15) 1 d P A 1
H142 H 1.0380 0.0521 0.2970 0.044 Uiso 0.6983(15) 1 calc PR A 1
C143 C 1.0205(2) -0.0329(2) 0.30790(9) 0.0545(9) Uani 0.6983(15) 1 d P A 1
H143 H 1.0722 -0.0451 0.3212 0.065 Uiso 0.6983(15) 1 calc PR A 1
C144 C 0.9476(3) -0.06627(17) 0.29763(10) 0.0584(9) Uani 0.6983(15) 1 d P A 1
H144 H 0.9430 -0.1046 0.3026 0.070 Uiso 0.6983(15) 1 calc PR A 1
C145 C 0.8846(2) -0.03211(15) 0.27892(9) 0.0457(7) Uani 0.6983(15) 1 d P A 1
H145 H 0.8296 -0.0432 0.2692 0.055 Uiso 0.6983(15) 1 calc PR A 1
C146 C 0.9273(4) -0.0175(3) 0.28697(18) 0.0373(5) Uani 0.3017(15) 1 d P A 2
H146 H 0.8836 0.0089 0.2825 0.045 Uiso 0.3017(15) 1 calc PR A 2
C147 C 1.0118(5) -0.0053(4) 0.2999(2) 0.0369(6) Uani 0.3017(15) 1 d P A 2
H147 H 1.0348 0.0300 0.3057 0.044 Uiso 0.3017(15) 1 calc PR A 2
C148 C 1.0575(5) -0.0578(4) 0.3025(2) 0.0545(9) Uani 0.3017(15) 1 d P A 2
H148 H 1.1157 -0.0626 0.3101 0.065 Uiso 0.3017(15) 1 calc PR A 2
C149 C 0.9971(6) -0.1013(4) 0.2913(2) 0.0584(9) Uani 0.3017(15) 1 d P A 2
H149 H 1.0075 -0.1396 0.2904 0.070 Uiso 0.3017(15) 1 calc PR A 2
C140 C 0.9178(5) -0.0735(4) 0.2818(2) 0.0457(7) Uani 0.3017(15) 1 d P A 2
H140 H 0.8664 -0.0912 0.2732 0.055 Uiso 0.3017(15) 1 calc PR A 2
C151 C 1.09344(9) 0.34011(6) 0.23413(4) 0.0220(2) Uani 1 1 d . . .
C152 C 1.04126(10) 0.37268(6) 0.20502(5) 0.0280(3) Uani 1 1 d . . .
H152 H 0.9896 0.3614 0.1910 0.034 Uiso 1 1 calc R . .
C153 C 1.07989(12) 0.42441(7) 0.20083(6) 0.0334(3) Uani 1 1 d . . .
H153 H 1.0583 0.4541 0.1837 0.040 Uiso 1 1 calc R . .
C154 C 1.15667(12) 0.42450(6) 0.22656(5) 0.0324(3) Uani 1 1 d . . .
H154 H 1.1954 0.4541 0.2294 0.039 Uiso 1 1 calc R . .
C155 C 1.16540(10) 0.37264(6) 0.24726(5) 0.0262(3) Uani 1 1 d . . .
H155 H 1.2108 0.3615 0.2664 0.031 Uiso 1 1 calc R . .
C161 C 1.15735(14) 0.36802(8) 0.11467(5) 0.0409(4) Uani 1 1 d . . .
H161 H 1.1235 0.3917 0.0967 0.049 Uiso 1 1 calc R . .
C162 C 1.13582(12) 0.31386(8) 0.12783(5) 0.0366(4) Uani 1 1 d . . .
H162 H 1.0849 0.2951 0.1202 0.044 Uiso 1 1 calc R . .
C163 C 1.20332(11) 0.29310(7) 0.15414(5) 0.0309(3) Uani 1 1 d . . .
H163 H 1.2059 0.2578 0.1671 0.037 Uiso 1 1 calc R . .
C164 C 1.26709(11) 0.33408(7) 0.15800(5) 0.0334(3) Uani 1 1 d . . .
H164 H 1.3192 0.3310 0.1742 0.040 Uiso 1 1 calc R . .
C165 C 1.23937(13) 0.38006(8) 0.13350(6) 0.0389(4) Uani 1 1 d . . .
H165 H 1.2698 0.4132 0.1301 0.047 Uiso 1 1 calc R . .
C211 C 0.55859(9) 0.12749(7) 0.28062(4) 0.0259(3) Uani 1 1 d . . .
C212 C 0.63194(9) 0.10824(7) 0.30288(4) 0.0252(3) Uani 1 1 d . . .
C213 C 0.65791(9) 0.13287(8) 0.34213(4) 0.0309(3) Uani 1 1 d . . .
H213 H 0.7070 0.1197 0.3576 0.037 Uiso 1 1 calc R . .
C214 C 0.61313(10) 0.17631(8) 0.35909(5) 0.0351(4) Uani 1 1 d . . .
H214 H 0.6314 0.1924 0.3860 0.042 Uiso 1 1 calc R . .
C215 C 0.54224(10) 0.19595(9) 0.33677(5) 0.0365(4) Uani 1 1 d . . .
H215 H 0.5122 0.2261 0.3479 0.044 Uiso 1 1 calc R . .
C216 C 0.51478(9) 0.17140(8) 0.29776(5) 0.0316(3) Uani 1 1 d . . .
H216 H 0.4655 0.1848 0.2826 0.038 Uiso 1 1 calc R . .
C221 C 0.52255(8) 0.09920(7) 0.24057(4) 0.0265(3) Uani 1 1 d . . .
C222 C 0.51004(8) 0.12572(7) 0.20010(4) 0.0251(3) Uani 1 1 d . . .
C223 C 0.47421(9) 0.09572(8) 0.16511(5) 0.0290(3) Uani 1 1 d . . .
H223 H 0.4657 0.1132 0.1377 0.035 Uiso 1 1 calc R . .
C224 C 0.45085(10) 0.04137(8) 0.16932(5) 0.0348(4) Uani 1 1 d . . .
H224 H 0.4272 0.0218 0.1450 0.042 Uiso 1 1 calc R . .
C225 C 0.46229(10) 0.01569(8) 0.20929(5) 0.0341(3) Uani 1 1 d . . .
H225 H 0.4466 -0.0216 0.2126 0.041 Uiso 1 1 calc R . .
C226 C 0.49694(9) 0.04505(8) 0.24450(5) 0.0305(3) Uani 1 1 d . . .
H226 H 0.5033 0.0275 0.2720 0.037 Uiso 1 1 calc R . .
C231 C 0.73453(9) 0.00950(6) 0.13175(4) 0.0197(2) Uani 1 1 d . . .
C232 C 0.79143(9) 0.00405(6) 0.09719(4) 0.0225(2) Uani 1 1 d . . .
H232 H 0.8430 0.0232 0.0947 0.027 Uiso 1 1 calc R . .
C233 C 0.75660(10) -0.03527(6) 0.06742(5) 0.0285(3) Uani 1 1 d . . .
H233 H 0.7815 -0.0474 0.0416 0.034 Uiso 1 1 calc R . .
C234 C 0.67880(11) -0.05336(7) 0.08258(5) 0.0306(3) Uani 1 1 d . . .
H234 H 0.6423 -0.0794 0.0685 0.037 Uiso 1 1 calc R . .
C235 C 0.66407(10) -0.02605(6) 0.12252(5) 0.0255(3) Uani 1 1 d . . .
H235 H 0.6165 -0.0306 0.1398 0.031 Uiso 1 1 calc R . .
C241 C 0.67425(11) 0.07527(8) 0.01790(5) 0.0360(4) Uani 1 1 d . . .
H241 H 0.7104 0.0709 -0.0056 0.043 Uiso 1 1 calc R . .
C242 C 0.59581(11) 0.04876(8) 0.02225(5) 0.0347(4) Uani 1 1 d . . .
H242 H 0.5702 0.0235 0.0022 0.042 Uiso 1 1 calc R . .
C243 C 0.56213(10) 0.06653(8) 0.06170(5) 0.0316(3) Uani 1 1 d . . .
H243 H 0.5101 0.0551 0.0728 0.038 Uiso 1 1 calc R . .
C244 C 0.61977(10) 0.10431(7) 0.08170(5) 0.0287(3) Uani 1 1 d . . .
H244 H 0.6129 0.1228 0.1084 0.034 Uiso 1 1 calc R . .
C245 C 0.68952(10) 0.10958(7) 0.05476(5) 0.0314(3) Uani 1 1 d . . .
H245 H 0.7377 0.1320 0.0604 0.038 Uiso 1 1 calc R . .
C251 C 0.75528(10) 0.31400(7) 0.24878(6) 0.0330(3) Uani 1 1 d . . .
C252 C 0.83733(12) 0.33791(7) 0.24710(6) 0.0356(4) Uani 1 1 d . . .
H252 H 0.8813 0.3257 0.2296 0.043 Uiso 1 1 calc R . .
C253 C 0.84145(13) 0.38327(8) 0.27623(8) 0.0493(5) Uani 1 1 d . . .
H253 H 0.8882 0.4071 0.2812 0.059 Uiso 1 1 calc R . .
C254 C 0.76299(13) 0.38654(9) 0.29662(9) 0.0600(7) Uani 1 1 d . . .
H254 H 0.7488 0.4127 0.3179 0.072 Uiso 1 1 calc R . .
C255 C 0.70951(12) 0.34434(9) 0.27995(8) 0.0500(6) Uani 1 1 d . . .
H255 H 0.6535 0.3374 0.2879 0.060 Uiso 1 1 calc R . .
C261 C 0.78802(16) 0.26569(12) 0.36078(7) 0.0586(6) Uani 1 1 d . . .
H261 H 0.7354 0.2657 0.3743 0.070 Uiso 1 1 calc R . .
C262 C 0.85750(16) 0.30059(12) 0.37117(7) 0.0583(6) Uani 1 1 d . . .
H262 H 0.8597 0.3281 0.3930 0.070 Uiso 1 1 calc R . .
C263 C 0.92296(13) 0.28734(10) 0.34331(6) 0.0483(5) Uani 1 1 d . . .
H263 H 0.9767 0.3045 0.3433 0.058 Uiso 1 1 calc R . .
C264 C 0.89517(11) 0.24465(8) 0.31575(6) 0.0370(4) Uani 1 1 d . . .
H264 H 0.9265 0.2280 0.2938 0.044 Uiso 1 1 calc R . .
C265 C 0.81156(12) 0.23062(9) 0.32648(6) 0.0399(4) Uani 1 1 d . . .
H265 H 0.7776 0.2028 0.3131 0.048 Uiso 1 1 calc R . .
C311 C 0.90818(10) 0.26954(7) -0.05753(4) 0.0277(3) Uani 1 1 d . . .
C312 C 0.83111(10) 0.24709(7) -0.04569(4) 0.0275(3) Uani 1 1 d . . .
C313 C 0.75954(11) 0.28054(8) -0.04651(5) 0.0326(3) Uani 1 1 d . . .
H313 H 0.7072 0.2655 -0.0387 0.039 Uiso 1 1 calc R . .
C314 C 0.76350(13) 0.33528(8) -0.05854(5) 0.0375(4) Uani 1 1 d . . .
H314 H 0.7144 0.3575 -0.0585 0.045 Uiso 1 1 calc R . .
C315 C 0.83894(13) 0.35724(8) -0.07052(5) 0.0378(4) Uani 1 1 d . . .
H315 H 0.8420 0.3946 -0.0790 0.045 Uiso 1 1 calc R . .
C316 C 0.91039(12) 0.32458(7) -0.07017(5) 0.0337(3) Uani 1 1 d . . .
H316 H 0.9620 0.3399 -0.0787 0.040 Uiso 1 1 calc R . .
C321 C 0.98684(11) 0.23606(7) -0.05874(4) 0.0287(3) Uani 1 1 d . . .
C322 C 1.05908(10) 0.24789(7) -0.03217(4) 0.0294(3) Uani 1 1 d . . .
C323 C 1.13184(12) 0.21650(9) -0.03657(5) 0.0395(4) Uani 1 1 d . . .
H323 H 1.1811 0.2246 -0.0191 0.047 Uiso 1 1 calc R . .
C324 C 1.13284(14) 0.17341(10) -0.06638(6) 0.0488(5) Uani 1 1 d . . .
H324 H 1.1826 0.1523 -0.0691 0.059 Uiso 1 1 calc R . .
C325 C 1.06186(16) 0.16153(9) -0.09176(5) 0.0496(5) Uani 1 1 d . . .
H325 H 1.0622 0.1318 -0.1117 0.060 Uiso 1 1 calc R . .
C326 C 0.98977(14) 0.19277(8) -0.08830(5) 0.0392(4) Uani 1 1 d . . .
H326 H 0.9413 0.1846 -0.1064 0.047 Uiso 1 1 calc R . .
C331 C 1.02849(8) 0.06334(6) 0.04428(4) 0.0189(2) Uani 1 1 d . . .
C332 C 1.05037(9) 0.03047(6) 0.08161(5) 0.0225(2) Uani 1 1 d . . .
H332 H 1.0305 0.0353 0.1100 0.027 Uiso 1 1 calc R . .
C333 C 1.10720(10) -0.01063(6) 0.06858(5) 0.0291(3) Uani 1 1 d . . .
H333 H 1.1311 -0.0387 0.0866 0.035 Uiso 1 1 calc R . .
C334 C 1.12238(10) -0.00258(6) 0.02365(5) 0.0283(3) Uani 1 1 d . . .
H334 H 1.1590 -0.0239 0.0069 0.034 Uiso 1 1 calc R . .
C335 C 1.07361(9) 0.04264(6) 0.00839(4) 0.0236(3) Uani 1 1 d . . .
H335 H 1.0711 0.0568 -0.0204 0.028 Uiso 1 1 calc R . .
C341 C 1.28271(10) 0.07771(8) 0.06176(6) 0.0347(4) Uani 1 1 d . . .
H341 H 1.3238 0.0524 0.0527 0.042 Uiso 1 1 calc R . .
C342 C 1.24989(10) 0.08067(8) 0.10394(5) 0.0326(3) Uani 1 1 d . . .
H342 H 1.2651 0.0576 0.1279 0.039 Uiso 1 1 calc R . .
C343 C 1.19026(10) 0.12420(7) 0.10384(4) 0.0278(3) Uani 1 1 d . . .
H343 H 1.1586 0.1353 0.1278 0.033 Uiso 1 1 calc R . .
C344 C 1.18622(10) 0.14810(7) 0.06183(5) 0.0268(3) Uani 1 1 d . . .
H344 H 1.1516 0.1781 0.0527 0.032 Uiso 1 1 calc R . .
C345 C 1.24328(10) 0.11918(7) 0.03566(5) 0.0312(3) Uani 1 1 d . . .
H345 H 1.2531 0.1264 0.0060 0.037 Uiso 1 1 calc R . .
C351 C 0.8178(2) 0.36059(14) 0.08898(11) 0.0286(6) Uani 0.6016(8) 1 d P B 1
C352 C 0.7815(2) 0.36902(14) 0.13025(11) 0.0340(7) Uani 0.6016(8) 1 d P B 1
H352 H 0.7962 0.3499 0.1564 0.041 Uiso 0.6016(8) 1 calc PR B 1
C353 C 0.7198(3) 0.41087(16) 0.12525(12) 0.0471(9) Uani 0.6016(8) 1 d P B 1
H353 H 0.6865 0.4251 0.1475 0.057 Uiso 0.6016(8) 1 calc PR B 1
C354 C 0.7165(3) 0.42783(14) 0.08093(13) 0.0481(9) Uani 0.6016(8) 1 d P B 1
H354 H 0.6802 0.4552 0.0686 0.058 Uiso 0.6016(8) 1 calc PR B 1
C355 C 0.7765(2) 0.39710(14) 0.05813(12) 0.0369(7) Uani 0.6016(8) 1 d P B 1
H355 H 0.7872 0.4001 0.0281 0.044 Uiso 0.6016(8) 1 calc PR B 1
C356 C 0.8505(3) 0.3708(2) 0.09326(18) 0.0286(6) Uani 0.3984(8) 1 d P B 2
C357 C 0.8180(4) 0.3801(2) 0.13490(18) 0.0340(7) Uani 0.3984(8) 1 d P B 2
H357 H 0.8313 0.3594 0.1604 0.041 Uiso 0.3984(8) 1 calc PR B 2
C358 C 0.7629(4) 0.4253(3) 0.1318(2) 0.0471(9) Uani 0.3984(8) 1 d P B 2
H358 H 0.7331 0.4404 0.1550 0.057 Uiso 0.3984(8) 1 calc PR B 2
C359 C 0.7593(5) 0.4447(2) 0.0878(2) 0.0481(9) Uani 0.3984(8) 1 d P B 2
H359 H 0.7268 0.4747 0.0767 0.058 Uiso 0.3984(8) 1 calc PR B 2
C350 C 0.8134(4) 0.4107(2) 0.06371(19) 0.0369(7) Uani 0.3984(8) 1 d P B 2
H350 H 0.8232 0.4138 0.0336 0.044 Uiso 0.3984(8) 1 calc PR B 2
C361 C 0.6169(3) 0.31006(18) 0.03728(13) 0.0477(9) Uani 0.6016(8) 1 d P B 1
H361 H 0.6141 0.3197 0.0074 0.057 Uiso 0.6016(8) 1 calc PR B 1
C362 C 0.5672(3) 0.3325(2) 0.07000(16) 0.0598(11) Uani 0.6016(8) 1 d P B 1
H362 H 0.5254 0.3601 0.0658 0.072 Uiso 0.6016(8) 1 calc PR B 1
C363 C 0.5904(3) 0.30663(19) 0.11007(15) 0.0512(9) Uani 0.6016(8) 1 d P B 1
H363 H 0.5665 0.3135 0.1372 0.061 Uiso 0.6016(8) 1 calc PR B 1
C364 C 0.6559(2) 0.26862(17) 0.10235(13) 0.0389(8) Uani 0.6016(8) 1 d P B 1
H364 H 0.6840 0.2460 0.1235 0.047 Uiso 0.6016(8) 1 calc PR B 1
C365 C 0.6718(2) 0.27047(15) 0.05742(12) 0.0353(7) Uani 0.6016(8) 1 d P B 1
H365 H 0.7122 0.2490 0.0432 0.042 Uiso 0.6016(8) 1 calc PR B 1
C366 C 0.6426(4) 0.3326(3) 0.0433(2) 0.0477(9) Uani 0.3984(8) 1 d P B 2
H366 H 0.6406 0.3420 0.0134 0.057 Uiso 0.3984(8) 1 calc PR B 2
C367 C 0.5976(4) 0.3583(3) 0.0765(3) 0.0598(11) Uani 0.3984(8) 1 d P B 2
H367 H 0.5616 0.3892 0.0728 0.072 Uiso 0.3984(8) 1 calc PR B 2
C368 C 0.6158(4) 0.3296(3) 0.1164(2) 0.0512(9) Uani 0.3984(8) 1 d P B 2
H368 H 0.5918 0.3366 0.1436 0.061 Uiso 0.3984(8) 1 calc PR B 2
C369 C 0.6762(4) 0.2886(3) 0.1077(2) 0.0389(8) Uani 0.3984(8) 1 d P B 2
H369 H 0.7021 0.2642 0.1283 0.047 Uiso 0.3984(8) 1 calc PR B 2
C360 C 0.6906(4) 0.2908(2) 0.0634(2) 0.0353(7) Uani 0.3984(8) 1 d P B 2
H360 H 0.7277 0.2672 0.0489 0.042 Uiso 0.3984(8) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti .2776 .4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 100.26(4) . . y
O1 Ti1 O12 86.08(4) . . y
O2 Ti1 O12 97.73(4) . . y
O1 Ti1 O14 100.98(4) . . y
O2 Ti1 O14 86.94(4) . . y
O12 Ti1 O14 170.77(4) . . y
O1 Ti1 O11 160.59(4) . . y
O2 Ti1 O11 95.22(4) . . y
O12 Ti1 O11 80.27(4) . . y
O14 Ti1 O11 91.42(4) . . y
O1 Ti1 O13 90.18(4) . . y
O2 Ti1 O13 165.62(4) . . y
O12 Ti1 O13 92.80(4) . . y
O14 Ti1 O13 81.34(4) . . y
O11 Ti1 O13 76.88(3) . . y
O3 Ti2 O1 99.47(4) . . y
O3 Ti2 O22 86.30(4) . . y
O1 Ti2 O22 103.60(4) . . y
O3 Ti2 O24 95.32(4) . . y
O1 Ti2 O24 86.11(4) . . y
O22 Ti2 O24 169.79(4) . . y
O3 Ti2 O23 98.65(4) . . y
O1 Ti2 O23 158.48(4) . . y
O22 Ti2 O23 89.04(4) . . y
O24 Ti2 O23 80.76(4) . . y
O3 Ti2 O21 166.93(4) . . y
O1 Ti2 O21 87.05(4) . . y
O22 Ti2 O21 81.14(4) . . y
O24 Ti2 O21 96.42(4) . . y
O23 Ti2 O21 77.64(4) . . y
O2 Ti3 O3 99.69(4) . . y
O2 Ti3 O32 87.69(4) . . y
O3 Ti3 O32 99.57(4) . . y
O2 Ti3 O34 99.60(4) . . y
O3 Ti3 O34 88.64(5) . . y
O32 Ti3 O34 168.01(4) . . y
O2 Ti3 O31 165.79(4) . . y
O3 Ti3 O31 91.32(4) . . y
O32 Ti3 O31 81.60(4) . . y
O34 Ti3 O31 89.54(4) . . y
O2 Ti3 O33 92.77(4) . . y
O3 Ti3 O33 165.22(4) . . y
O32 Ti3 O33 88.77(4) . . y
O34 Ti3 O33 81.43(4) . . y
O31 Ti3 O33 77.76(4) . . y
C132 Fe11 C131 42.18(5) . . ?
C132 Fe11 C141 104.24(9) . . ?
C131 Fe11 C141 115.14(10) . . ?
C132 Fe11 C142 124.74(10) . . ?
C131 Fe11 C142 105.05(10) . . ?
C141 Fe11 C142 40.62(11) . . ?
C132 Fe11 C144 150.47(14) . . ?
C131 Fe11 C144 167.31(14) . . ?
C141 Fe11 C144 67.79(15) . . ?
C142 Fe11 C144 68.63(15) . . ?
C132 Fe11 C145 115.33(10) . . ?
C131 Fe11 C145 149.24(11) . . ?
C141 Fe11 C145 40.35(13) . . ?
C142 Fe11 C145 68.47(12) . . ?
C144 Fe11 C145 40.20(16) . . ?
C132 Fe11 C143 164.04(15) . . ?
C131 Fe11 C143 127.16(12) . . ?
C141 Fe11 C143 67.76(16) . . ?
C142 Fe11 C143 40.38(15) . . ?
C144 Fe11 C143 41.10(16) . . ?
C145 Fe11 C143 68.20(14) . . ?
C132 Fe11 C133 40.38(6) . . ?
C131 Fe11 C133 68.73(6) . . ?
C141 Fe11 C133 126.53(9) . . ?
C142 Fe11 C133 163.25(11) . . ?
C144 Fe11 C133 120.39(13) . . ?
C145 Fe11 C133 108.44(10) . . ?
C143 Fe11 C133 155.33(15) . . ?
C132 Fe11 C135 68.59(6) . . ?
C131 Fe11 C135 40.51(6) . . ?
C141 Fe11 C135 150.89(9) . . ?
C142 Fe11 C135 119.06(10) . . ?
C144 Fe11 C135 131.91(14) . . ?
C145 Fe11 C135 168.54(12) . . ?
C143 Fe11 C135 111.22(12) . . ?
C133 Fe11 C135 66.98(7) . . ?
C132 Fe11 C134 67.19(7) . . ?
C131 Fe11 C134 67.33(7) . . ?
C141 Fe11 C134 165.18(9) . . ?
C142 Fe11 C134 154.19(10) . . ?
C144 Fe11 C134 113.28(13) . . ?
C145 Fe11 C134 130.79(11) . . ?
C143 Fe11 C134 123.50(15) . . ?
C133 Fe11 C134 39.29(7) . . ?
C135 Fe11 C134 39.23(7) . . ?
C134 Fe13 C135 46.13(9) . . ?
C134 Fe13 C133 43.38(8) . . ?
C135 Fe13 C133 73.68(8) . . ?
C134 Fe13 C140 119.1(3) . . ?
C135 Fe13 C140 160.3(3) . . ?
C133 Fe13 C140 104.2(2) . . ?
C134 Fe13 C148 121.2(3) . . ?
C135 Fe13 C148 105.4(3) . . ?
C133 Fe13 C148 159.3(3) . . ?
C140 Fe13 C148 69.5(3) . . ?
C134 Fe13 C146 155.2(2) . . ?
C135 Fe13 C146 157.9(2) . . ?
C133 Fe13 C146 119.0(2) . . ?
C140 Fe13 C146 39.8(3) . . ?
C148 Fe13 C146 69.5(3) . . ?
C134 Fe13 C147 160.9(3) . . ?
C135 Fe13 C147 121.4(2) . . ?
C133 Fe13 C147 155.4(3) . . ?
C140 Fe13 C147 68.3(3) . . ?
C148 Fe13 C147 42.2(4) . . ?
C146 Fe13 C147 40.5(3) . . ?
C134 Fe13 C149 102.9(3) . . ?
C135 Fe13 C149 122.0(3) . . ?
C133 Fe13 C149 120.5(3) . . ?
C140 Fe13 C149 41.6(4) . . ?
C148 Fe13 C149 41.8(4) . . ?
C146 Fe13 C149 69.4(4) . . ?
C147 Fe13 C149 70.4(4) . . ?
C134 Fe13 C131 72.95(8) . . ?
C135 Fe13 C131 42.53(7) . . ?
C133 Fe13 C131 69.16(7) . . ?
C140 Fe13 C131 155.8(3) . . ?
C148 Fe13 C131 124.5(3) . . ?
C146 Fe13 C131 121.6(2) . . ?
C147 Fe13 C131 107.6(3) . . ?
C149 Fe13 C131 161.7(3) . . ?
C134 Fe13 C132 70.22(8) . . ?
C135 Fe13 C132 70.33(8) . . ?
C133 Fe13 C132 39.38(6) . . ?
C140 Fe13 C132 120.8(3) . . ?
C148 Fe13 C132 160.6(3) . . ?
C146 Fe13 C132 107.0(2) . . ?
C147 Fe13 C132 122.9(3) . . ?
C149 Fe13 C132 156.4(3) . . ?
C131 Fe13 C132 39.93(6) . . ?
C152 Fe12 C151 41.40(6) . . ?
C152 Fe12 C153 40.71(6) . . ?
C151 Fe12 C153 68.81(6) . . ?
C152 Fe12 C162 104.54(7) . . ?
C151 Fe12 C162 114.78(6) . . ?
C153 Fe12 C162 126.71(8) . . ?
C152 Fe12 C161 114.24(8) . . ?
C151 Fe12 C161 147.92(7) . . ?
C153 Fe12 C161 106.81(8) . . ?
C162 Fe12 C161 40.90(7) . . ?
C152 Fe12 C163 126.83(6) . . ?
C151 Fe12 C163 107.34(6) . . ?
C153 Fe12 C163 164.79(7) . . ?
C162 Fe12 C163 40.27(7) . . ?
C161 Fe12 C163 68.18(7) . . ?
C152 Fe12 C164 166.65(7) . . ?
C151 Fe12 C164 130.02(6) . . ?
C153 Fe12 C164 152.54(7) . . ?
C162 Fe12 C164 68.28(7) . . ?
C161 Fe12 C164 68.30(8) . . ?
C163 Fe12 C164 40.63(7) . . ?
C152 Fe12 C155 69.16(6) . . ?
C151 Fe12 C155 41.03(6) . . ?
C153 Fe12 C155 68.43(7) . . ?
C162 Fe12 C155 149.90(7) . . ?
C161 Fe12 C155 168.97(7) . . ?
C163 Fe12 C155 119.00(6) . . ?
C164 Fe12 C155 111.01(7) . . ?
C152 Fe12 C154 68.72(7) . . ?
C151 Fe12 C154 68.60(6) . . ?
C153 Fe12 C154 40.68(7) . . ?
C162 Fe12 C154 166.36(8) . . ?
C161 Fe12 C154 129.71(7) . . ?
C163 Fe12 C154 153.11(7) . . ?
C164 Fe12 C154 120.64(7) . . ?
C155 Fe12 C154 40.40(6) . . ?
C152 Fe12 C165 149.33(7) . . ?
C151 Fe12 C165 169.09(7) . . ?
C153 Fe12 C165 118.39(7) . . ?
C162 Fe12 C165 68.49(7) . . ?
C161 Fe12 C165 40.87(8) . . ?
C163 Fe12 C165 67.92(7) . . ?
C164 Fe12 C165 40.15(7) . . ?
C155 Fe12 C165 131.63(7) . . ?
C154 Fe12 C165 110.86(7) . . ?
C232 Fe21 C231 41.35(5) . . ?
C232 Fe21 C235 69.48(6) . . ?
C231 Fe21 C235 41.21(6) . . ?
C232 Fe21 C234 68.70(7) . . ?
C231 Fe21 C234 68.78(6) . . ?
C235 Fe21 C234 40.90(6) . . ?
C232 Fe21 C243 167.61(6) . . ?
C231 Fe21 C243 129.05(6) . . ?
C235 Fe21 C243 108.10(7) . . ?
C234 Fe21 C243 117.97(7) . . ?
C232 Fe21 C245 107.10(6) . . ?
C231 Fe21 C245 115.80(6) . . ?
C235 Fe21 C245 149.20(6) . . ?
C234 Fe21 C245 168.34(7) . . ?
C243 Fe21 C245 68.38(7) . . ?
C232 Fe21 C242 149.93(6) . . ?
C231 Fe21 C242 168.21(6) . . ?
C235 Fe21 C242 129.98(7) . . ?
C234 Fe21 C242 109.50(7) . . ?
C243 Fe21 C242 40.56(6) . . ?
C245 Fe21 C242 68.31(7) . . ?
C232 Fe21 C241 116.48(6) . . ?
C231 Fe21 C241 149.33(7) . . ?
C235 Fe21 C241 168.73(7) . . ?
C234 Fe21 C241 130.39(7) . . ?
C243 Fe21 C241 68.19(7) . . ?
C245 Fe21 C241 40.66(7) . . ?
C242 Fe21 C241 40.46(7) . . ?
C232 Fe21 C233 40.77(6) . . ?
C231 Fe21 C233 68.74(6) . . ?
C235 Fe21 C233 68.68(6) . . ?
C234 Fe21 C233 40.37(7) . . ?
C243 Fe21 C233 150.78(7) . . ?
C245 Fe21 C233 129.59(7) . . ?
C242 Fe21 C233 118.06(7) . . ?
C241 Fe21 C233 109.00(7) . . ?
C232 Fe21 C244 128.68(6) . . ?
C231 Fe21 C244 107.19(6) . . ?
C235 Fe21 C244 116.48(6) . . ?
C234 Fe21 C244 150.36(7) . . ?
C243 Fe21 C244 40.58(7) . . ?
C245 Fe21 C244 40.61(6) . . ?
C242 Fe21 C244 68.18(7) . . ?
C241 Fe21 C244 68.19(7) . . ?
C233 Fe21 C244 167.70(7) . . ?
C252 Fe22 C251 41.42(7) . . ?
C252 Fe22 C261 165.53(8) . . ?
C251 Fe22 C261 128.57(9) . . ?
C252 Fe22 C265 125.77(7) . . ?
C251 Fe22 C265 105.46(7) . . ?
C261 Fe22 C265 40.82(8) . . ?
C252 Fe22 C255 69.46(9) . . ?
C251 Fe22 C255 41.36(7) . . ?
C261 Fe22 C255 109.80(11) . . ?
C265 Fe22 C255 117.27(9) . . ?
C252 Fe22 C262 149.86(9) . . ?
C251 Fe22 C262 168.71(9) . . ?
C261 Fe22 C262 40.66(10) . . ?
C265 Fe22 C262 68.19(9) . . ?
C255 Fe22 C262 132.11(9) . . ?
C252 Fe22 C264 104.20(7) . . ?
C251 Fe22 C264 113.86(7) . . ?
C261 Fe22 C264 68.65(9) . . ?
C265 Fe22 C264 40.83(7) . . ?
C255 Fe22 C264 149.07(7) . . ?
C262 Fe22 C264 67.97(9) . . ?
C252 Fe22 C263 114.87(8) . . ?
C251 Fe22 C263 147.29(7) . . ?
C261 Fe22 C263 68.33(10) . . ?
C265 Fe22 C263 67.97(9) . . ?
C255 Fe22 C263 170.36(8) . . ?
C262 Fe22 C263 40.46(9) . . ?
C264 Fe22 C263 40.02(8) . . ?
C252 Fe22 C254 68.67(10) . . ?
C251 Fe22 C254 68.67(8) . . ?
C261 Fe22 C254 120.75(11) . . ?
C265 Fe22 C254 152.27(9) . . ?
C255 Fe22 C254 40.40(8) . . ?
C262 Fe22 C254 112.29(10) . . ?
C264 Fe22 C254 166.85(9) . . ?
C263 Fe22 C254 131.66(9) . . ?
C252 Fe22 C253 40.78(8) . . ?
C251 Fe22 C253 68.82(8) . . ?
C261 Fe22 C253 153.38(9) . . ?
C265 Fe22 C253 164.72(8) . . ?
C255 Fe22 C253 68.45(9) . . ?
C262 Fe22 C253 119.70(10) . . ?
C264 Fe22 C253 127.15(8) . . ?
C263 Fe22 C253 108.71(9) . . ?
C254 Fe22 C253 40.45(10) . . ?
C331 Fe31 C332 41.26(5) . . ?
C331 Fe31 C343 114.66(6) . . ?
C332 Fe31 C343 105.44(6) . . ?
C331 Fe31 C342 148.02(6) . . ?
C332 Fe31 C342 115.10(6) . . ?
C343 Fe31 C342 40.79(7) . . ?
C331 Fe31 C344 106.74(6) . . ?
C332 Fe31 C344 127.37(6) . . ?
C343 Fe31 C344 40.60(6) . . ?
C342 Fe31 C344 68.40(7) . . ?
C331 Fe31 C335 41.23(5) . . ?
C332 Fe31 C335 69.34(6) . . ?
C343 Fe31 C335 149.08(6) . . ?
C342 Fe31 C335 169.50(6) . . ?
C344 Fe31 C335 117.29(6) . . ?
C331 Fe31 C345 129.53(6) . . ?
C332 Fe31 C345 166.98(6) . . ?
C343 Fe31 C345 68.45(6) . . ?
C342 Fe31 C345 68.36(7) . . ?
C344 Fe31 C345 40.71(6) . . ?
C335 Fe31 C345 109.59(6) . . ?
C331 Fe31 C341 168.96(7) . . ?
C332 Fe31 C341 149.58(7) . . ?
C343 Fe31 C341 68.45(6) . . ?
C342 Fe31 C341 40.70(7) . . ?
C344 Fe31 C341 68.25(7) . . ?
C335 Fe31 C341 131.23(6) . . ?
C345 Fe31 C341 40.43(8) . . ?
C331 Fe31 C334 68.59(6) . . ?
C332 Fe31 C334 68.85(6) . . ?
C343 Fe31 C334 167.92(7) . . ?
C342 Fe31 C334 130.81(7) . . ?
C344 Fe31 C334 151.22(6) . . ?
C335 Fe31 C334 40.34(6) . . ?
C345 Fe31 C334 119.31(6) . . ?
C341 Fe31 C334 110.72(6) . . ?
C331 Fe31 C333 68.46(6) . . ?
C332 Fe31 C333 40.61(6) . . ?
C343 Fe31 C333 128.29(7) . . ?
C342 Fe31 C333 108.34(7) . . ?
C344 Fe31 C333 166.14(6) . . ?
C335 Fe31 C333 68.31(6) . . ?
C345 Fe31 C333 152.02(7) . . ?
C341 Fe31 C333 118.72(7) . . ?
C334 Fe31 C333 40.68(7) . . ?
C352 Fe32 C362 148.79(17) . . ?
C352 Fe32 C353 40.90(15) . . ?
C362 Fe32 C353 116.87(18) . . ?
C352 Fe32 C364 106.38(15) . . ?
C362 Fe32 C364 68.68(18) . . ?
C353 Fe32 C364 128.55(16) . . ?
C352 Fe32 C363 115.13(17) . . ?
C362 Fe32 C363 40.8(2) . . ?
C353 Fe32 C363 107.45(17) . . ?
C364 Fe32 C363 40.79(17) . . ?
C352 Fe32 C351 41.39(14) . . ?
C362 Fe32 C351 169.19(18) . . ?
C353 Fe32 C351 69.00(16) . . ?
C364 Fe32 C351 115.65(15) . . ?
C363 Fe32 C351 148.54(17) . . ?
C352 Fe32 C354 68.85(16) . . ?
C362 Fe32 C354 109.31(19) . . ?
C353 Fe32 C354 40.84(15) . . ?
C364 Fe32 C354 168.00(16) . . ?
C363 Fe32 C354 130.11(17) . . ?
C351 Fe32 C354 68.60(16) . . ?
C352 Fe32 C365 128.87(14) . . ?
C362 Fe32 C365 68.35(17) . . ?
C353 Fe32 C365 167.35(15) . . ?
C364 Fe32 C365 40.64(16) . . ?
C363 Fe32 C365 68.34(16) . . ?
C351 Fe32 C365 107.95(14) . . ?
C354 Fe32 C365 150.73(15) . . ?
C352 Fe32 C361 168.29(16) . . ?
C362 Fe32 C361 40.64(18) . . ?
C353 Fe32 C361 150.39(16) . . ?
C364 Fe32 C361 68.57(17) . . ?
C363 Fe32 C361 68.48(18) . . ?
C351 Fe32 C361 130.11(16) . . ?
C354 Fe32 C361 118.18(17) . . ?
C365 Fe32 C361 40.62(15) . . ?
C352 Fe32 C355 69.51(14) . . ?
C362 Fe32 C355 130.52(18) . . ?
C353 Fe32 C355 68.98(16) . . ?
C364 Fe32 C355 149.47(15) . . ?
C363 Fe32 C355 168.97(16) . . ?
C351 Fe32 C355 41.14(14) . . ?
C354 Fe32 C355 40.61(15) . . ?
C365 Fe32 C355 117.38(15) . . ?
C361 Fe32 C355 109.11(16) . . ?
C357 Fe33 C358 41.0(2) . . ?
C357 Fe33 C367 150.7(3) . . ?
C358 Fe33 C367 118.7(3) . . ?
C357 Fe33 C359 69.6(3) . . ?
C358 Fe33 C359 41.5(2) . . ?
C367 Fe33 C359 109.8(3) . . ?
C357 Fe33 C356 41.2(2) . . ?
C358 Fe33 C356 69.1(2) . . ?
C367 Fe33 C356 167.8(3) . . ?
C359 Fe33 C356 69.1(3) . . ?
C357 Fe33 C350 69.6(2) . . ?
C358 Fe33 C350 69.3(2) . . ?
C367 Fe33 C350 130.2(3) . . ?
C359 Fe33 C350 40.8(2) . . ?
C356 Fe33 C350 41.2(2) . . ?
C357 Fe33 C360 127.7(2) . . ?
C358 Fe33 C360 166.1(2) . . ?
C367 Fe33 C360 67.2(3) . . ?
C359 Fe33 C360 151.3(2) . . ?
C356 Fe33 C360 107.5(2) . . ?
C350 Fe33 C360 117.7(2) . . ?
C357 Fe33 C369 106.3(2) . . ?
C358 Fe33 C369 128.5(3) . . ?
C367 Fe33 C369 68.2(3) . . ?
C359 Fe33 C369 168.4(3) . . ?
C356 Fe33 C369 115.4(3) . . ?
C350 Fe33 C369 149.2(3) . . ?
C360 Fe33 C369 39.6(3) . . ?
C357 Fe33 C366 165.9(3) . . ?
C358 Fe33 C366 152.6(3) . . ?
C367 Fe33 C366 40.5(3) . . ?
C359 Fe33 C366 119.0(3) . . ?
C356 Fe33 C366 128.5(3) . . ?
C350 Fe33 C366 108.8(3) . . ?
C360 Fe33 C366 39.7(2) . . ?
C369 Fe33 C366 67.5(3) . . ?
C357 Fe33 C368 116.2(3) . . ?
C358 Fe33 C368 108.8(3) . . ?
C367 Fe33 C368 40.8(3) . . ?
C359 Fe33 C368 131.0(3) . . ?
C356 Fe33 C368 148.7(3) . . ?
C350 Fe33 C368 169.4(3) . . ?
C360 Fe33 C368 66.6(3) . . ?
C369 Fe33 C368 40.1(3) . . ?
C366 Fe33 C368 67.8(3) . . ?
Ti1 O1 Ti2 140.25(5) . . y
Ti1 O2 Ti3 139.52(5) . . y
Ti2 O3 Ti3 140.58(5) . . y
C12 O11 Ti1 129.29(8) . . ?
C14 O12 Ti1 135.10(9) . . ?
C16 O13 Ti1 127.10(8) . . ?
C18 O14 Ti1 130.20(9) . . ?
C22 O21 Ti2 127.55(8) . . ?
C24 O22 Ti2 130.49(8) . . ?
C26 O23 Ti2 129.04(9) . . ?
C28 O24 Ti2 134.21(10) . . ?
C32 O31 Ti3 127.06(9) . . ?
C34 O32 Ti3 131.06(8) . . ?
C36 O33 Ti3 127.15(9) . . ?
C38 O34 Ti3 130.46(9) . . ?
C112 C11 C12 113.03(10) . . ?
C112 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C112 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O11 C12 C13 124.84(11) . . ?
O11 C12 C11 115.98(12) . . ?
C13 C12 C11 119.04(12) . . ?
C12 C13 C14 120.89(12) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O12 C14 C13 122.25(12) . . ?
O12 C14 C131 113.87(11) . . ?
C13 C14 C131 123.85(12) . . ?
C122 C15 C16 113.97(10) . . ?
C122 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C122 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
O13 C16 C17 124.79(11) . . ?
O13 C16 C15 116.38(11) . . ?
C17 C16 C15 118.77(11) . . ?
C18 C17 C16 121.81(12) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O14 C18 C17 123.20(12) . . ?
O14 C18 C151 116.02(11) . . ?
C17 C18 C151 120.74(12) . . ?
C212 C21 C22 111.84(12) . . ?
C212 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C212 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O21 C22 C23 124.96(11) . . ?
O21 C22 C21 116.02(11) . . ?
C23 C22 C21 118.98(12) . . ?
C24 C23 C22 121.69(12) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O22 C24 C23 123.33(12) . . ?
O22 C24 C231 115.17(11) . . ?
C23 C24 C231 121.43(12) . . ?
C222 C25 C26 115.26(12) . . ?
C222 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
C222 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
O23 C26 C27 124.65(13) . . ?
O23 C26 C25 116.50(12) . . ?
C27 C26 C25 118.68(12) . . ?
C26 C27 C28 121.49(12) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
O24 C28 C27 122.35(13) . . ?
O24 C28 C251 115.21(14) . . ?
C27 C28 C251 122.43(13) . . ?
C32 C31 C312 113.23(12) . . ?
C32 C31 H31A 108.9 . . ?
C312 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C312 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
O31 C32 C33 125.11(12) . . ?
O31 C32 C31 116.03(12) . . ?
C33 C32 C31 118.78(12) . . ?
C32 C33 C34 121.74(11) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
O32 C34 C33 123.01(12) . . ?
O32 C34 C331 115.47(11) . . ?
C33 C34 C331 121.43(11) . . ?
C322 C35 C36 113.45(13) . . ?
C322 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C322 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
O33 C36 C37 124.78(13) . . ?
O33 C36 C35 116.31(14) . . ?
C37 C36 C35 118.87(13) . . ?
C38 C37 C36 121.94(13) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
O34 C38 C37 123.15(15) . . ?
O34 C38 C356 118.1(3) . . ?
C37 C38 C356 116.2(3) . . ?
O34 C38 C351 113.01(18) . . ?
C37 C38 C351 123.59(18) . . ?
C356 C38 C351 22.6(2) . . ?
C116 C111 C112 119.25(13) . . ?
C116 C111 C121 118.35(12) . . ?
C112 C111 C121 122.38(12) . . ?
C113 C112 C111 118.89(13) . . ?
C113 C112 C11 118.95(12) . . ?
C111 C112 C11 122.16(13) . . ?
C114 C113 C112 121.47(13) . . ?
C114 C113 H113 119.3 . . ?
C112 C113 H113 119.3 . . ?
C113 C114 C115 119.52(15) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C116 C115 C114 119.92(14) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.92(13) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C126 C121 C122 119.12(13) . . ?
C126 C121 C111 119.63(12) . . ?
C122 C121 C111 121.14(12) . . ?
C123 C122 C121 119.01(12) . . ?
C123 C122 C15 118.89(12) . . ?
C121 C122 C15 122.06(12) . . ?
C124 C123 C122 121.38(14) . . ?
C124 C123 H123 119.3 . . ?
C122 C123 H123 119.3 . . ?
C123 C124 C125 119.85(15) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C126 C125 C124 119.62(14) . . ?
C126 C125 H125 120.2 . . ?
C124 C125 H125 120.2 . . ?
C125 C126 C121 121.01(14) . . ?
C125 C126 H126 119.5 . . ?
C121 C126 H126 119.5 . . ?
C135 C131 C132 107.36(12) . . ?
C135 C131 C14 130.66(13) . . ?
C132 C131 C14 121.79(12) . . ?
C135 C131 Fe11 73.58(9) . . ?
C132 C131 Fe11 67.97(7) . . ?
C14 C131 Fe11 119.55(9) . . ?
C135 C131 Fe13 60.70(9) . . ?
C132 C131 Fe13 73.20(8) . . ?
C14 C131 Fe13 127.90(10) . . ?
Fe11 C131 Fe13 12.94(3) . . ?
C133 C132 C131 108.52(12) . . ?
C133 C132 Fe11 73.25(9) . . ?
C131 C132 Fe11 69.85(7) . . ?
C133 C132 Fe13 64.85(9) . . ?
C131 C132 Fe13 66.87(8) . . ?
Fe11 C132 Fe13 12.04(3) . . ?
C133 C132 H132 125.7 . . ?
C131 C132 H132 125.7 . . ?
Fe11 C132 H132 122.8 . . ?
Fe13 C132 H132 134.4 . . ?
C132 C133 C134 108.01(14) . . ?
C132 C133 Fe13 75.77(9) . . ?
C134 C133 Fe13 60.20(11) . . ?
C132 C133 Fe11 66.37(8) . . ?
C134 C133 Fe11 72.50(11) . . ?
Fe13 C133 Fe11 12.83(3) . . ?
C132 C133 H133 126.0 . . ?
C134 C133 H133 126.0 . . ?
Fe13 C133 H133 129.2 . . ?
Fe11 C133 H133 126.6 . . ?
C133 C134 C135 108.92(14) . . ?
C133 C134 Fe13 76.42(12) . . ?
C135 C134 Fe13 69.06(12) . . ?
C133 C134 Fe11 68.21(10) . . ?
C135 C134 Fe11 69.68(11) . . ?
Fe13 C134 Fe11 9.06(5) . . ?
C133 C134 H134 125.5 . . ?
C135 C134 H134 125.5 . . ?
Fe13 C134 H134 120.6 . . ?
Fe11 C134 H134 128.2 . . ?
C134 C135 C131 107.19(14) . . ?
C134 C135 Fe13 64.80(12) . . ?
C131 C135 Fe13 76.77(10) . . ?
C134 C135 Fe11 71.09(11) . . ?
C131 C135 Fe11 65.91(8) . . ?
Fe13 C135 Fe11 10.94(4) . . ?
C134 C135 H135 126.4 . . ?
C131 C135 H135 126.4 . . ?
Fe13 C135 H135 123.5 . . ?
Fe11 C135 H135 128.1 . . ?
C145 C141 C142 109.1(3) . . ?
C145 C141 Fe11 70.20(16) . . ?
C142 C141 Fe11 70.00(16) . . ?
C145 C141 H141 125.4 . . ?
C142 C141 H141 125.4 . . ?
Fe11 C141 H141 125.9 . . ?
C143 C142 C141 107.3(3) . . ?
C143 C142 Fe11 70.17(18) . . ?
C141 C142 Fe11 69.38(15) . . ?
C143 C142 H142 126.3 . . ?
C141 C142 H142 126.3 . . ?
Fe11 C142 H142 125.7 . . ?
C142 C143 C144 107.8(3) . . ?
C142 C143 Fe11 69.45(18) . . ?
C144 C143 Fe11 69.16(16) . . ?
C142 C143 H143 126.1 . . ?
C144 C143 H143 126.1 . . ?
Fe11 C143 H143 126.9 . . ?
C145 C144 C143 107.8(3) . . ?
C145 C144 Fe11 69.90(15) . . ?
C143 C144 Fe11 69.74(17) . . ?
C145 C144 H144 126.1 . . ?
C143 C144 H144 126.1 . . ?
Fe11 C144 H144 125.8 . . ?
C144 C145 C141 108.0(3) . . ?
C144 C145 Fe11 69.90(17) . . ?
C141 C145 Fe11 69.45(14) . . ?
C144 C145 H145 126.0 . . ?
C141 C145 H145 126.0 . . ?
Fe11 C145 H145 126.2 . . ?
C140 C146 C147 109.7(8) . . ?
C140 C146 Fe13 69.6(4) . . ?
C147 C146 Fe13 70.2(4) . . ?
C140 C146 H146 125.2 . . ?
C147 C146 H146 125.2 . . ?
Fe13 C146 H146 126.6 . . ?
C146 C147 C148 107.0(8) . . ?
C146 C147 Fe13 69.2(4) . . ?
C148 C147 Fe13 68.4(4) . . ?
C146 C147 H147 126.5 . . ?
C148 C147 H147 126.5 . . ?
Fe13 C147 H147 127.4 . . ?
C147 C148 C149 107.5(7) . . ?
C147 C148 Fe13 69.3(4) . . ?
C149 C148 Fe13 69.7(4) . . ?
C147 C148 H148 126.2 . . ?
C149 C148 H148 126.2 . . ?
Fe13 C148 H148 126.3 . . ?
C140 C149 C148 105.3(8) . . ?
C140 C149 Fe13 68.1(4) . . ?
C148 C149 Fe13 68.5(4) . . ?
C140 C149 H149 127.3 . . ?
C148 C149 H149 127.3 . . ?
Fe13 C149 H149 127.6 . . ?
C146 C140 C149 110.5(7) . . ?
C146 C140 Fe13 70.6(4) . . ?
C149 C140 Fe13 70.3(4) . . ?
C146 C140 H140 124.8 . . ?
C149 C140 H140 124.8 . . ?
Fe13 C140 H140 126.0 . . ?
C152 C151 C155 107.49(13) . . ?
C152 C151 C18 124.34(13) . . ?
C155 C151 C18 127.85(13) . . ?
C152 C151 Fe12 68.59(8) . . ?
C155 C151 Fe12 70.24(8) . . ?
C18 C151 Fe12 121.50(9) . . ?
C153 C152 C151 108.12(14) . . ?
C153 C152 Fe12 70.49(10) . . ?
C151 C152 Fe12 70.01(9) . . ?
C153 C152 H152 125.9 . . ?
C151 C152 H152 125.9 . . ?
Fe12 C152 H152 125.1 . . ?
C152 C153 C154 108.39(14) . . ?
C152 C153 Fe12 68.80(9) . . ?
C154 C153 Fe12 70.28(10) . . ?
C152 C153 H153 125.8 . . ?
C154 C153 H153 125.8 . . ?
Fe12 C153 H153 126.7 . . ?
C155 C154 C153 108.19(14) . . ?
C155 C154 Fe12 69.81(9) . . ?
C153 C154 Fe12 69.03(10) . . ?
C155 C154 H154 125.9 . . ?
C153 C154 H154 125.9 . . ?
Fe12 C154 H154 126.8 . . ?
C154 C155 C151 107.80(14) . . ?
C154 C155 Fe12 69.79(9) . . ?
C151 C155 Fe12 68.74(8) . . ?
C154 C155 H155 126.1 . . ?
C151 C155 H155 126.1 . . ?
Fe12 C155 H155 126.9 . . ?
C162 C161 C165 107.47(16) . . ?
C162 C161 Fe12 69.38(9) . . ?
C165 C161 Fe12 70.01(10) . . ?
C162 C161 H161 126.3 . . ?
C165 C161 H161 126.3 . . ?
Fe12 C161 H161 125.9 . . ?
C163 C162 C161 108.05(16) . . ?
C163 C162 Fe12 70.20(9) . . ?
C161 C162 Fe12 69.72(10) . . ?
C163 C162 H162 126.0 . . ?
C161 C162 H162 126.0 . . ?
Fe12 C162 H162 125.7 . . ?
C162 C163 C164 108.42(15) . . ?
C162 C163 Fe12 69.52(10) . . ?
C164 C163 Fe12 69.81(10) . . ?
C162 C163 H163 125.8 . . ?
C164 C163 H163 125.8 . . ?
Fe12 C163 H163 126.5 . . ?
C165 C164 C163 108.03(16) . . ?
C165 C164 Fe12 70.08(11) . . ?
C163 C164 Fe12 69.56(10) . . ?
C165 C164 H164 126.0 . . ?
C163 C164 H164 126.0 . . ?
Fe12 C164 H164 125.9 . . ?
C164 C165 C161 108.03(15) . . ?
C164 C165 Fe12 69.77(10) . . ?
C161 C165 Fe12 69.12(10) . . ?
C164 C165 H165 126.0 . . ?
C161 C165 H165 126.0 . . ?
Fe12 C165 H165 126.7 . . ?
C216 C211 C212 119.27(13) . . ?
C216 C211 C221 119.03(13) . . ?
C212 C211 C221 121.54(14) . . ?
C213 C212 C211 118.98(14) . . ?
C213 C212 C21 118.80(13) . . ?
C211 C212 C21 122.20(12) . . ?
C214 C213 C212 121.14(15) . . ?
C214 C213 H213 119.4 . . ?
C212 C213 H213 119.4 . . ?
C215 C214 C213 119.85(14) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C214 C215 C216 119.77(16) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C211 C216 C215 120.96(15) . . ?
C211 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C226 C221 C222 118.89(13) . . ?
C226 C221 C211 117.81(14) . . ?
C222 C221 C211 123.23(15) . . ?
C223 C222 C221 118.44(16) . . ?
C223 C222 C25 118.38(14) . . ?
C221 C222 C25 123.18(13) . . ?
C224 C223 C222 121.93(15) . . ?
C224 C223 H223 119.0 . . ?
C222 C223 H223 119.0 . . ?
C223 C224 C225 119.42(15) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C224 C225 C226 119.41(17) . . ?
C224 C225 H225 120.3 . . ?
C226 C225 H225 120.3 . . ?
C221 C226 C225 121.87(15) . . ?
C221 C226 H226 119.1 . . ?
C225 C226 H226 119.1 . . ?
C235 C231 C232 108.06(12) . . ?
C235 C231 C24 127.70(12) . . ?
C232 C231 C24 124.03(12) . . ?
C235 C231 Fe21 69.77(8) . . ?
C232 C231 Fe21 69.29(8) . . ?
C24 C231 Fe21 122.46(9) . . ?
C233 C232 C231 107.55(13) . . ?
C233 C232 Fe21 70.26(9) . . ?
C231 C232 Fe21 69.37(8) . . ?
C233 C232 H232 126.2 . . ?
C231 C232 H232 126.2 . . ?
Fe21 C232 H232 125.7 . . ?
C234 C233 C232 108.54(13) . . ?
C234 C233 Fe21 69.68(9) . . ?
C232 C233 Fe21 68.97(8) . . ?
C234 C233 H233 125.7 . . ?
C232 C233 H233 125.7 . . ?
Fe21 C233 H233 127.2 . . ?
C233 C234 C235 108.68(13) . . ?
C233 C234 Fe21 69.95(9) . . ?
C235 C234 Fe21 69.46(9) . . ?
C233 C234 H234 125.7 . . ?
C235 C234 H234 125.7 . . ?
Fe21 C234 H234 126.5 . . ?
C234 C235 C231 107.16(13) . . ?
C234 C235 Fe21 69.64(9) . . ?
C231 C235 Fe21 69.02(8) . . ?
C234 C235 H235 126.4 . . ?
C231 C235 H235 126.4 . . ?
Fe21 C235 H235 126.5 . . ?
C242 C241 C245 108.13(14) . . ?
C242 C241 Fe21 69.75(9) . . ?
C245 C241 Fe21 69.60(9) . . ?
C242 C241 H241 125.9 . . ?
C245 C241 H241 125.9 . . ?
Fe21 C241 H241 126.3 . . ?
C241 C242 C243 108.08(15) . . ?
C241 C242 Fe21 69.79(9) . . ?
C243 C242 Fe21 69.63(9) . . ?
C241 C242 H242 126.0 . . ?
C243 C242 H242 126.0 . . ?
Fe21 C242 H242 126.2 . . ?
C242 C243 C244 107.98(15) . . ?
C242 C243 Fe21 69.81(9) . . ?
C244 C243 Fe21 69.84(9) . . ?
C242 C243 H243 126.0 . . ?
C244 C243 H243 126.0 . . ?
Fe21 C243 H243 125.9 . . ?
C243 C244 C245 108.09(14) . . ?
C243 C244 Fe21 69.59(10) . . ?
C245 C244 Fe21 69.61(9) . . ?
C243 C244 H244 126.0 . . ?
C245 C244 H244 126.0 . . ?
Fe21 C244 H244 126.4 . . ?
C244 C245 C241 107.72(15) . . ?
C244 C245 Fe21 69.79(9) . . ?
C241 C245 Fe21 69.74(10) . . ?
C244 C245 H245 126.1 . . ?
C241 C245 H245 126.1 . . ?
Fe21 C245 H245 125.9 . . ?
C252 C251 C255 107.74(15) . . ?
C252 C251 C28 123.16(15) . . ?
C255 C251 C28 128.45(17) . . ?
C252 C251 Fe22 69.24(10) . . ?
C255 C251 Fe22 70.00(11) . . ?
C28 C251 Fe22 118.93(12) . . ?
C253 C252 C251 108.00(17) . . ?
C253 C252 Fe22 71.12(13) . . ?
C251 C252 Fe22 69.34(11) . . ?
C253 C252 H252 126.0 . . ?
C251 C252 H252 126.0 . . ?
Fe22 C252 H252 125.1 . . ?
C252 C253 C254 107.81(17) . . ?
C252 C253 Fe22 68.10(12) . . ?
C254 C253 Fe22 69.55(15) . . ?
C252 C253 H253 126.1 . . ?
C254 C253 H253 126.1 . . ?
Fe22 C253 H253 127.8 . . ?
C255 C254 C253 108.80(17) . . ?
C255 C254 Fe22 69.25(12) . . ?
C253 C254 Fe22 70.00(12) . . ?
C255 C254 H254 125.6 . . ?
C253 C254 H254 125.6 . . ?
Fe22 C254 H254 126.7 . . ?
C254 C255 C251 107.64(18) . . ?
C254 C255 Fe22 70.35(12) . . ?
C251 C255 Fe22 68.64(10) . . ?
C254 C255 H255 126.2 . . ?
C251 C255 H255 126.2 . . ?
Fe22 C255 H255 126.4 . . ?
C262 C261 C265 107.42(19) . . ?
C262 C261 Fe22 69.90(14) . . ?
C265 C261 Fe22 69.67(12) . . ?
C262 C261 H261 126.3 . . ?
C265 C261 H261 126.3 . . ?
Fe22 C261 H261 125.7 . . ?
C263 C262 C261 108.19(19) . . ?
C263 C262 Fe22 69.98(12) . . ?
C261 C262 Fe22 69.44(13) . . ?
C263 C262 H262 125.9 . . ?
C261 C262 H262 125.9 . . ?
Fe22 C262 H262 126.2 . . ?
C264 C263 C262 108.47(19) . . ?
C264 C263 Fe22 69.82(11) . . ?
C262 C263 Fe22 69.56(13) . . ?
C264 C263 H263 125.8 . . ?
C262 C263 H263 125.8 . . ?
Fe22 C263 H263 126.4 . . ?
C263 C264 C265 107.98(17) . . ?
C263 C264 Fe22 70.16(12) . . ?
C265 C264 Fe22 69.40(11) . . ?
C263 C264 H264 126.0 . . ?
C265 C264 H264 126.0 . . ?
Fe22 C264 H264 126.0 . . ?
C261 C265 C264 107.93(18) . . ?
C261 C265 Fe22 69.51(14) . . ?
C264 C265 Fe22 69.77(11) . . ?
C261 C265 H265 126.0 . . ?
C264 C265 H265 126.0 . . ?
Fe22 C265 H265 126.3 . . ?
C316 C311 C312 118.67(15) . . ?
C316 C311 C321 119.03(15) . . ?
C312 C311 C321 122.25(14) . . ?
C313 C312 C311 119.06(15) . . ?
C313 C312 C31 118.52(15) . . ?
C311 C312 C31 122.42(14) . . ?
C314 C313 C312 121.26(17) . . ?
C314 C313 H313 119.4 . . ?
C312 C313 H313 119.4 . . ?
C315 C314 C313 119.73(17) . . ?
C315 C314 H314 120.1 . . ?
C313 C314 H314 120.1 . . ?
C314 C315 C316 119.78(17) . . ?
C314 C315 H315 120.1 . . ?
C316 C315 H315 120.1 . . ?
C315 C316 C311 121.49(17) . . ?
C315 C316 H316 119.3 . . ?
C311 C316 H316 119.3 . . ?
C326 C321 C322 118.88(16) . . ?
C326 C321 C311 118.83(15) . . ?
C322 C321 C311 122.25(14) . . ?
C323 C322 C321 119.14(16) . . ?
C323 C322 C35 118.66(16) . . ?
C321 C322 C35 122.19(15) . . ?
C322 C323 C324 120.68(19) . . ?
C322 C323 H323 119.7 . . ?
C324 C323 H323 119.7 . . ?
C325 C324 C323 119.96(18) . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C324 C325 C326 120.05(19) . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C325 C326 C321 121.27(19) . . ?
C325 C326 H326 119.4 . . ?
C321 C326 H326 119.4 . . ?
C332 C331 C335 108.09(12) . . ?
C332 C331 C34 123.36(11) . . ?
C335 C331 C34 128.41(12) . . ?
C332 C331 Fe31 69.40(8) . . ?
C335 C331 Fe31 70.10(8) . . ?
C34 C331 Fe31 122.69(9) . . ?
C333 C332 C331 107.59(13) . . ?
C333 C332 Fe31 70.71(9) . . ?
C331 C332 Fe31 69.34(8) . . ?
C333 C332 H332 126.2 . . ?
C331 C332 H332 126.2 . . ?
Fe31 C332 H332 125.3 . . ?
C332 C333 C334 108.35(14) . . ?
C332 C333 Fe31 68.69(9) . . ?
C334 C333 Fe31 69.53(9) . . ?
C332 C333 H333 125.8 . . ?
C334 C333 H333 125.8 . . ?
Fe31 C333 H333 127.5 . . ?
C335 C334 C333 108.32(13) . . ?
C335 C334 Fe31 69.64(8) . . ?
C333 C334 Fe31 69.79(9) . . ?
C335 C334 H334 125.8 . . ?
C333 C334 H334 125.8 . . ?
Fe31 C334 H334 126.3 . . ?
C334 C335 C331 107.64(13) . . ?
C334 C335 Fe31 70.01(8) . . ?
C331 C335 Fe31 68.68(7) . . ?
C334 C335 H335 126.2 . . ?
C331 C335 H335 126.2 . . ?
Fe31 C335 H335 126.7 . . ?
C345 C341 C342 108.07(14) . . ?
C345 C341 Fe31 69.82(9) . . ?
C342 C341 Fe31 69.24(9) . . ?
C345 C341 H341 126.0 . . ?
C342 C341 H341 126.0 . . ?
Fe31 C341 H341 126.5 . . ?
C343 C342 C341 107.93(15) . . ?
C343 C342 Fe31 69.48(8) . . ?
C341 C342 Fe31 70.07(9) . . ?
C343 C342 H342 126.0 . . ?
C341 C342 H342 126.0 . . ?
Fe31 C342 H342 126.0 . . ?
C344 C343 C342 108.09(13) . . ?
C344 C343 Fe31 70.07(8) . . ?
C342 C343 Fe31 69.73(9) . . ?
C344 C343 H343 126.0 . . ?
C342 C343 H343 126.0 . . ?
Fe31 C343 H343 125.8 . . ?
C343 C344 C345 108.02(15) . . ?
C343 C344 Fe31 69.33(9) . . ?
C345 C344 Fe31 69.85(9) . . ?
C343 C344 H344 126.0 . . ?
C345 C344 H344 126.0 . . ?
Fe31 C344 H344 126.4 . . ?
C341 C345 C344 107.89(14) . . ?
C341 C345 Fe31 69.75(10) . . ?
C344 C345 Fe31 69.44(9) . . ?
C341 C345 H345 126.1 . . ?
C344 C345 H345 126.1 . . ?
Fe31 C345 H345 126.3 . . ?
C352 C351 C355 107.9(3) . . ?
C352 C351 C38 124.5(3) . . ?
C355 C351 C38 127.6(3) . . ?
C352 C351 Fe32 68.6(2) . . ?
C355 C351 Fe32 69.9(2) . . ?
C38 C351 Fe32 127.7(2) . . ?
C353 C352 C351 108.1(3) . . ?
C353 C352 Fe32 70.3(2) . . ?
C351 C352 Fe32 70.05(19) . . ?
C353 C352 H352 125.9 . . ?
C351 C352 H352 125.9 . . ?
Fe32 C352 H352 125.3 . . ?
C352 C353 C354 107.9(3) . . ?
C352 C353 Fe32 68.8(2) . . ?
C354 C353 Fe32 69.8(2) . . ?
C352 C353 H353 126.1 . . ?
C354 C353 H353 126.1 . . ?
Fe32 C353 H353 126.9 . . ?
C355 C354 C353 109.0(3) . . ?
C355 C354 Fe32 70.0(2) . . ?
C353 C354 Fe32 69.3(2) . . ?
C355 C354 H354 125.5 . . ?
C353 C354 H354 125.5 . . ?
Fe32 C354 H354 126.7 . . ?
C354 C355 C351 107.2(3) . . ?
C354 C355 Fe32 69.4(2) . . ?
C351 C355 Fe32 68.92(19) . . ?
C354 C355 H355 126.4 . . ?
C351 C355 H355 126.4 . . ?
Fe32 C355 H355 126.9 . . ?
C357 C356 C38 123.4(5) . . ?
C357 C356 C350 107.9(5) . . ?
C38 C356 C350 125.4(5) . . ?
C357 C356 Fe33 68.2(3) . . ?
C38 C356 Fe33 111.3(3) . . ?
C350 C356 Fe33 69.9(3) . . ?
C358 C357 C356 108.3(5) . . ?
C358 C357 Fe33 69.7(4) . . ?
C356 C357 Fe33 70.6(3) . . ?
C358 C357 H357 125.8 . . ?
C356 C357 H357 125.8 . . ?
Fe33 C357 H357 125.5 . . ?
C357 C358 C359 108.6(5) . . ?
C357 C358 Fe33 69.2(3) . . ?
C359 C358 Fe33 70.4(4) . . ?
C357 C358 H358 125.7 . . ?
C359 C358 H358 125.7 . . ?
Fe33 C358 H358 126.2 . . ?
C350 C359 C358 107.6(5) . . ?
C350 C359 Fe33 69.9(3) . . ?
C358 C359 Fe33 68.1(4) . . ?
C350 C359 H359 126.2 . . ?
C358 C359 H359 126.2 . . ?
Fe33 C359 H359 127.3 . . ?
C359 C350 C356 107.6(5) . . ?
C359 C350 Fe33 69.3(4) . . ?
C356 C350 Fe33 68.8(3) . . ?
C359 C350 H350 126.2 . . ?
C356 C350 H350 126.2 . . ?
Fe33 C350 H350 127.2 . . ?
C362 C361 C365 107.6(4) . . ?
C362 C361 Fe32 69.0(3) . . ?
C365 C361 Fe32 69.6(2) . . ?
C362 C361 H361 126.2 . . ?
C365 C361 H361 126.2 . . ?
Fe32 C361 H361 126.8 . . ?
C363 C362 C361 108.4(3) . . ?
C363 C362 Fe32 69.8(3) . . ?
C361 C362 Fe32 70.4(2) . . ?
C363 C362 H362 125.8 . . ?
C361 C362 H362 125.8 . . ?
Fe32 C362 H362 125.6 . . ?
C362 C363 C364 107.9(4) . . ?
C362 C363 Fe32 69.4(3) . . ?
C364 C363 Fe32 69.5(2) . . ?
C362 C363 H363 126.1 . . ?
C364 C363 H363 126.1 . . ?
Fe32 C363 H363 126.6 . . ?
C365 C364 C363 107.9(4) . . ?
C365 C364 Fe32 70.1(2) . . ?
C363 C364 Fe32 69.7(2) . . ?
C365 C364 H364 126.0 . . ?
C363 C364 H364 126.0 . . ?
Fe32 C364 H364 125.7 . . ?
C364 C365 C361 108.2(3) . . ?
C364 C365 Fe32 69.2(2) . . ?
C361 C365 Fe32 69.8(2) . . ?
C364 C365 H365 125.9 . . ?
C361 C365 H365 125.9 . . ?
Fe32 C365 H365 126.7 . . ?
C360 C366 C367 106.5(6) . . ?
C360 C366 Fe33 69.7(3) . . ?
C367 C366 Fe33 68.1(4) . . ?
C360 C366 H366 126.7 . . ?
C367 C366 H366 126.7 . . ?
Fe33 C366 H366 127.0 . . ?
C366 C367 C368 108.3(6) . . ?
C366 C367 Fe33 71.3(4) . . ?
C368 C367 Fe33 71.4(4) . . ?
C366 C367 H367 125.8 . . ?
C368 C367 H367 125.8 . . ?
Fe33 C367 H367 123.0 . . ?
C369 C368 C367 107.0(6) . . ?
C369 C368 Fe33 69.4(4) . . ?
C367 C368 Fe33 67.7(4) . . ?
C369 C368 H368 126.5 . . ?
C367 C368 H368 126.5 . . ?
Fe33 C368 H368 127.9 . . ?
C360 C369 C368 107.6(6) . . ?
C360 C369 Fe33 70.0(3) . . ?
C368 C369 Fe33 70.5(4) . . ?
C360 C369 H369 126.2 . . ?
C368 C369 H369 126.2 . . ?
Fe33 C369 H369 124.9 . . ?
C369 C360 C366 110.4(6) . . ?
C369 C360 Fe33 70.4(3) . . ?
C366 C360 Fe33 70.7(4) . . ?
C369 C360 H360 124.8 . . ?
C366 C360 H360 124.8 . . ?
Fe33 C360 H360 125.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.8046(9) . y
Ti1 O2 1.8153(9) . y
Ti1 O12 1.9823(10) . y
Ti1 O14 1.9835(9) . y
Ti1 O11 2.0795(9) . y
Ti1 O13 2.1121(9) . y
Ti2 O3 1.8091(9) . y
Ti2 O1 1.8192(9) . y
Ti2 O22 1.9800(10) . y
Ti2 O24 1.9852(10) . y
Ti2 O23 2.0700(9) . y
Ti2 O21 2.1158(9) . y
Ti3 O2 1.8177(9) . y
Ti3 O3 1.8203(9) . y
Ti3 O32 1.9716(9) . y
Ti3 O34 1.9720(10) . y
Ti3 O31 2.0932(9) . y
Ti3 O33 2.1088(9) . y
Fe11 C132 1.9823(14) . ?
Fe11 C131 2.0076(13) . ?
Fe11 C141 2.034(3) . ?
Fe11 C142 2.043(3) . ?
Fe11 C144 2.044(3) . ?
Fe11 C145 2.044(3) . ?
Fe11 C143 2.052(3) . ?
Fe11 C133 2.0719(16) . ?
Fe11 C135 2.1094(18) . ?
Fe11 C134 2.128(2) . ?
Fe13 C134 1.785(3) . ?
Fe13 C135 1.843(2) . ?
Fe13 C133 2.000(2) . ?
Fe13 C140 2.023(6) . ?
Fe13 C148 2.036(6) . ?
Fe13 C146 2.035(6) . ?
Fe13 C147 2.048(7) . ?
Fe13 C149 2.052(6) . ?
Fe13 C131 2.0572(18) . ?
Fe13 C132 2.1416(19) . ?
Fe12 C152 2.0169(16) . ?
Fe12 C151 2.0359(14) . ?
Fe12 C153 2.0391(17) . ?
Fe12 C162 2.0400(17) . ?
Fe12 C161 2.0445(17) . ?
Fe12 C163 2.0489(17) . ?
Fe12 C164 2.0522(18) . ?
Fe12 C155 2.0559(14) . ?
Fe12 C154 2.0557(16) . ?
Fe12 C165 2.0564(17) . ?
Fe21 C232 2.0308(14) . ?
Fe21 C231 2.0318(13) . ?
Fe21 C235 2.0419(14) . ?
Fe21 C234 2.0442(17) . ?
Fe21 C243 2.0445(16) . ?
Fe21 C245 2.0454(16) . ?
Fe21 C242 2.0468(16) . ?
Fe21 C241 2.0472(16) . ?
Fe21 C233 2.0478(15) . ?
Fe21 C244 2.0478(16) . ?
Fe22 C252 2.022(2) . ?
Fe22 C251 2.0236(18) . ?
Fe22 C261 2.038(2) . ?
Fe22 C265 2.040(2) . ?
Fe22 C255 2.0419(19) . ?
Fe22 C262 2.044(2) . ?
Fe22 C264 2.0453(19) . ?
Fe22 C263 2.050(2) . ?
Fe22 C254 2.056(2) . ?
Fe22 C253 2.062(2) . ?
Fe31 C331 2.0304(13) . ?
Fe31 C332 2.0311(14) . ?
Fe31 C343 2.0388(14) . ?
Fe31 C342 2.0421(15) . ?
Fe31 C344 2.0485(16) . ?
Fe31 C335 2.0494(14) . ?
Fe31 C345 2.0540(16) . ?
Fe31 C341 2.0531(16) . ?
Fe31 C334 2.0542(15) . ?
Fe31 C333 2.0577(16) . ?
Fe32 C352 2.020(4) . ?
Fe32 C362 2.033(5) . ?
Fe32 C353 2.039(4) . ?
Fe32 C364 2.037(4) . ?
Fe32 C363 2.039(4) . ?
Fe32 C351 2.040(3) . ?
Fe32 C354 2.045(4) . ?
Fe32 C365 2.050(4) . ?
Fe32 C361 2.052(4) . ?
Fe32 C355 2.054(4) . ?
Fe33 C357 2.004(6) . ?
Fe33 C358 2.010(7) . ?
Fe33 C367 2.026(7) . ?
Fe33 C359 2.041(6) . ?
Fe33 C356 2.035(5) . ?
Fe33 C350 2.050(6) . ?
Fe33 C360 2.056(6) . ?
Fe33 C369 2.062(6) . ?
Fe33 C366 2.069(6) . ?
Fe33 C368 2.076(7) . ?
O11 C12 1.2768(16) . ?
O12 C14 1.2756(15) . ?
O13 C16 1.2711(15) . ?
O14 C18 1.2784(15) . ?
O21 C22 1.2671(17) . ?
O22 C24 1.2828(16) . ?
O23 C26 1.2819(15) . ?
O24 C28 1.2752(16) . ?
O31 C32 1.2766(16) . ?
O32 C34 1.2825(14) . ?
O33 C36 1.2734(17) . ?
O34 C38 1.2850(17) . ?
C11 C112 1.5139(19) . ?
C11 C12 1.5157(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3966(19) . ?
C13 C14 1.4013(18) . ?
C13 H13 0.9500 . ?
C14 C131 1.4593(18) . ?
C15 C122 1.5129(18) . ?
C15 C16 1.5203(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.4013(18) . ?
C17 C18 1.3965(18) . ?
C17 H17 0.9500 . ?
C18 C151 1.4692(19) . ?
C21 C212 1.511(2) . ?
C21 C22 1.5199(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3978(18) . ?
C23 C24 1.3920(17) . ?
C23 H23 0.9500 . ?
C24 C231 1.4741(18) . ?
C25 C222 1.506(2) . ?
C25 C26 1.5163(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.388(2) . ?
C27 C28 1.399(2) . ?
C27 H27 0.9500 . ?
C28 C251 1.454(2) . ?
C31 C32 1.5162(18) . ?
C31 C312 1.517(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.388(2) . ?
C33 C34 1.3923(18) . ?
C33 H33 0.9500 . ?
C34 C331 1.4605(18) . ?
C35 C322 1.506(2) . ?
C35 C36 1.522(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.396(2) . ?
C37 C38 1.390(2) . ?
C37 H37 0.9500 . ?
C38 C356 1.433(6) . ?
C38 C351 1.523(4) . ?
C111 C116 1.3982(19) . ?
C111 C112 1.4077(18) . ?
C111 C121 1.491(2) . ?
C112 C113 1.392(2) . ?
C113 C114 1.388(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.386(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.400(2) . ?
C121 C122 1.4077(18) . ?
C122 C123 1.3896(19) . ?
C123 C124 1.386(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.387(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.387(2) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C135 1.429(2) . ?
C131 C132 1.4358(19) . ?
C132 C133 1.402(2) . ?
C132 H132 0.9500 . ?
C133 C134 1.413(2) . ?
C133 H133 0.9500 . ?
C134 C135 1.423(2) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C141 C145 1.407(4) . ?
C141 C142 1.415(4) . ?
C141 H141 0.9500 . ?
C142 C143 1.413(5) . ?
C142 H142 0.9500 . ?
C143 C144 1.438(6) . ?
C143 H143 0.9500 . ?
C144 C145 1.405(5) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C140 1.382(12) . ?
C146 C147 1.414(10) . ?
C146 H146 0.9500 . ?
C147 C148 1.472(13) . ?
C147 H147 0.9500 . ?
C148 C149 1.460(12) . ?
C148 H148 0.9500 . ?
C149 C140 1.448(13) . ?
C149 H149 0.9500 . ?
C140 H140 0.9500 . ?
C151 C152 1.433(2) . ?
C151 C155 1.434(2) . ?
C152 C153 1.411(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.423(3) . ?
C153 H153 0.9500 . ?
C154 C155 1.420(2) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
C161 C162 1.427(3) . ?
C161 C165 1.432(3) . ?
C161 H161 0.9500 . ?
C162 C163 1.408(3) . ?
C162 H162 0.9500 . ?
C163 C164 1.424(2) . ?
C163 H163 0.9500 . ?
C164 C165 1.410(3) . ?
C164 H164 0.9500 . ?
C165 H165 0.9500 . ?
C211 C216 1.394(2) . ?
C211 C212 1.405(2) . ?
C211 C221 1.5033(19) . ?
C212 C213 1.395(2) . ?
C213 C214 1.391(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.378(2) . ?
C214 H214 0.9500 . ?
C215 C216 1.394(2) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.388(2) . ?
C221 C222 1.410(2) . ?
C222 C223 1.401(2) . ?
C223 C224 1.383(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.386(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.391(2) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C235 1.434(2) . ?
C231 C232 1.4342(18) . ?
C232 C233 1.421(2) . ?
C232 H232 0.9500 . ?
C233 C234 1.412(2) . ?
C233 H233 0.9500 . ?
C234 C235 1.428(2) . ?
C234 H234 0.9500 . ?
C235 H235 0.9500 . ?
C241 C242 1.416(3) . ?
C241 C245 1.422(3) . ?
C241 H241 0.9500 . ?
C242 C243 1.418(2) . ?
C242 H242 0.9500 . ?
C243 C244 1.419(2) . ?
C243 H243 0.9500 . ?
C244 C245 1.420(2) . ?
C244 H244 0.9500 . ?
C245 H245 0.9500 . ?
C251 C252 1.431(2) . ?
C251 C255 1.436(2) . ?
C252 C253 1.424(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.424(3) . ?
C253 H253 0.9500 . ?
C254 C255 1.415(3) . ?
C254 H254 0.9500 . ?
C255 H255 0.9500 . ?
C261 C262 1.418(3) . ?
C261 C265 1.422(3) . ?
C261 H261 0.9500 . ?
C262 C263 1.416(3) . ?
C262 H262 0.9500 . ?
C263 C264 1.401(3) . ?
C263 H263 0.9500 . ?
C264 C265 1.425(3) . ?
C264 H264 0.9500 . ?
C265 H265 0.9500 . ?
C311 C316 1.398(2) . ?
C311 C312 1.404(2) . ?
C311 C321 1.494(2) . ?
C312 C313 1.399(2) . ?
C313 C314 1.387(3) . ?
C313 H313 0.9500 . ?
C314 C315 1.378(3) . ?
C314 H314 0.9500 . ?
C315 C316 1.386(3) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.396(2) . ?
C321 C322 1.408(2) . ?
C322 C323 1.398(2) . ?
C323 C324 1.396(3) . ?
C323 H323 0.9500 . ?
C324 C325 1.373(3) . ?
C324 H324 0.9500 . ?
C325 C326 1.384(3) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.4310(19) . ?
C331 C335 1.4365(17) . ?
C332 C333 1.419(2) . ?
C332 H332 0.9500 . ?
C333 C334 1.429(2) . ?
C333 H333 0.9500 . ?
C334 C335 1.415(2) . ?
C334 H334 0.9500 . ?
C335 H335 0.9500 . ?
C341 C345 1.419(3) . ?
C341 C342 1.424(2) . ?
C341 H341 0.9500 . ?
C342 C343 1.422(2) . ?
C342 H342 0.9500 . ?
C343 C344 1.418(2) . ?
C343 H343 0.9500 . ?
C344 C345 1.427(2) . ?
C344 H344 0.9500 . ?
C345 H345 0.9500 . ?
C351 C352 1.435(5) . ?
C351 C355 1.438(5) . ?
C352 C353 1.418(5) . ?
C352 H352 0.9500 . ?
C353 C354 1.425(5) . ?
C353 H353 0.9500 . ?
C354 C355 1.422(5) . ?
C354 H354 0.9500 . ?
C355 H355 0.9500 . ?
C356 C357 1.423(8) . ?
C356 C350 1.438(8) . ?
C357 C358 1.407(8) . ?
C357 H357 0.9500 . ?
C358 C359 1.434(9) . ?
C358 H358 0.9500 . ?
C359 C350 1.427(8) . ?
C359 H359 0.9500 . ?
C350 H350 0.9500 . ?
C361 C362 1.419(6) . ?
C361 C365 1.424(5) . ?
C361 H361 0.9500 . ?
C362 C363 1.420(7) . ?
C362 H362 0.9500 . ?
C363 C364 1.421(6) . ?
C363 H363 0.9500 . ?
C364 C365 1.419(6) . ?
C364 H364 0.9500 . ?
C365 H365 0.9500 . ?
C366 C360 1.400(9) . ?
C366 C367 1.419(10) . ?
C366 H366 0.9500 . ?
C367 C368 1.432(11) . ?
C367 H367 0.9500 . ?
C368 C369 1.418(10) . ?
C368 H368 0.9500 . ?
C369 C360 1.395(9) . ?
C369 H369 0.9500 . ?
C360 H360 0.9500 . ?
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 0.002 0.500 0.000 1442.4 414.8
2 -0.054 0.000 0.500 1442.5 413.7
