#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/36/4303632.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_4303632
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         'C52 H42 Fe2 O8 Ti'
_chemical_formula_sum            'C52 H42 Fe2 O8 Ti'
_chemical_formula_weight         954.46
_chemical_name_common            (Fc2Bob)Ti(OC6H4-2-OH)2
_chemical_name_systematic
;
 (2,2'-Biphenylbis(4-ferrocenyl-2,4-butanedionato))bis(2-
hydroxyphenoxy)titanium(IV)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.750(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6137(4)
_cell_length_b                   18.0630(5)
_cell_length_c                   18.0160(5)
_cell_measurement_reflns_used    7720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.26
_cell_volume                     4169.6(2)
_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 .998
_diffrn_measured_fraction_theta_max .998
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77083
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.7282
_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            'dark red'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             1968
_exptl_crystal_recrystallization_method
;
 Crystals were grown by vapor diffusion of pentane into benzene.
;
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.002
_refine_diff_density_min         -.465
_refine_diff_density_rms         .068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         10421
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+3.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                8671
_reflns_number_total             10421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901683c_si_002_2.cif
_cod_data_source_block           leacat
_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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4303632
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
Ti Ti 0.41233(2) 0.408414(18) 0.727674(19) 0.02049(8) Uani 1 1 d . A .
Fe1 Fe 0.657376(18) 0.206868(15) 0.941455(14) 0.01818(7) Uani 1 1 d . . .
Fe2 Fe 0.33092(2) 0.667521(14) 0.524757(15) 0.02084(7) Uani 1 1 d . . .
O1 O 0.44911(10) 0.48676(7) 0.81013(8) 0.0267(3) Uani 1 1 d . . .
O2 O 0.46672(10) 0.34127(7) 0.81881(7) 0.0230(3) Uani 1 1 d . . .
O3 O 0.55542(9) 0.43140(7) 0.72813(7) 0.0212(3) Uani 1 1 d . . .
O4 O 0.36793(9) 0.47802(7) 0.63490(8) 0.0224(3) Uani 1 1 d . . .
O5 O 0.40533(10) 0.32389(7) 0.66716(8) 0.0245(3) Uani 1 1 d . . .
O6 O 0.27739(10) 0.40608(8) 0.72492(9) 0.0298(3) Uani 1 1 d . . .
O61 O 0.14311(12) 0.48389(10) 0.60396(9) 0.0378(4) Uani 1 1 d . A .
C1 C 0.5454(2) 0.56022(13) 0.91898(13) 0.0353(5) Uani 1 1 d . . .
C2 C 0.51865(15) 0.48576(11) 0.87940(12) 0.0264(4) Uani 1 1 d . . .
C3 C 0.56224(15) 0.42198(12) 0.91931(11) 0.0256(4) Uani 1 1 d . . .
C4 C 0.52712(13) 0.35137(11) 0.89014(10) 0.0217(4) Uani 1 1 d . . .
C5 C 0.70577(14) 0.50220(12) 0.73471(11) 0.0242(4) Uani 1 1 d . . .
C6 C 0.58922(13) 0.48854(10) 0.70212(10) 0.0203(3) Uani 1 1 d . . .
C7 C 0.52778(14) 0.53380(10) 0.64302(11) 0.0224(4) Uani 1 1 d . . .
C8 C 0.42060(14) 0.52199(10) 0.60578(11) 0.0209(3) Uani 1 1 d . . .
C11 C 0.66922(16) 0.61007(11) 0.85082(11) 0.0256(4) Uani 1 1 d . . .
C12 C 0.57905(16) 0.61868(11) 0.87191(11) 0.0277(4) Uani 1 1 d . . .
C13 C 0.52195(17) 0.68369(12) 0.85198(12) 0.0301(4) Uani 1 1 d . . .
C14 C 0.55206(17) 0.74028(12) 0.81256(12) 0.0300(4) Uani 1 1 d . . .
C15 C 0.63963(17) 0.73218(12) 0.79150(12) 0.0304(4) Uani 1 1 d . . .
C16 C 0.69766(16) 0.66752(12) 0.81059(11) 0.0280(4) Uani 1 1 d . . .
C21 C 0.73858(15) 0.54445(11) 0.87587(11) 0.0264(4) Uani 1 1 d . . .
C22 C 0.75544(14) 0.49341(11) 0.82274(11) 0.0246(4) Uani 1 1 d . . .
C23 C 0.82341(15) 0.43452(12) 0.85236(14) 0.0313(4) Uani 1 1 d . . .
C24 C 0.87653(19) 0.42650(14) 0.93221(16) 0.0421(6) Uani 1 1 d . . .
C25 C 0.8613(2) 0.47733(15) 0.98417(15) 0.0466(6) Uani 1 1 d . . .
C26 C 0.7926(2) 0.53504(13) 0.95637(13) 0.0381(5) Uani 1 1 d . . .
C30 C 0.55043(14) 0.28559(11) 0.93994(10) 0.0226(4) Uani 1 1 d . . .
C31 C 0.50109(14) 0.21517(11) 0.91627(11) 0.0249(4) Uani 1 1 d . . .
C32 C 0.54270(15) 0.16493(13) 0.97985(12) 0.0279(4) Uani 1 1 d . . .
C33 C 0.61846(16) 0.20308(13) 1.04166(11) 0.0296(4) Uani 1 1 d . . .
C34 C 0.62463(16) 0.27712(12) 1.01808(11) 0.0269(4) Uani 1 1 d . . .
C35 C 0.73107(18) 0.23838(13) 0.86544(14) 0.0341(5) Uani 1 1 d . . .
C36 C 0.80359(16) 0.23117(13) 0.94251(14) 0.0350(5) Uani 1 1 d . . .
C37 C 0.79964(15) 0.15752(13) 0.96754(13) 0.0309(4) Uani 1 1 d . . .
C38 C 0.72412(16) 0.11901(12) 0.90593(12) 0.0277(4) Uani 1 1 d . . .
C39 C 0.68118(17) 0.16928(13) 0.84253(12) 0.0308(4) Uani 1 1 d . . .
C40 C 0.36456(15) 0.55829(10) 0.53121(11) 0.0235(4) Uani 1 1 d . . .
C41 C 0.25394(16) 0.56928(11) 0.49772(11) 0.0266(4) Uani 1 1 d . . .
C42 C 0.23472(18) 0.61266(11) 0.42858(12) 0.0299(4) Uani 1 1 d . . .
C43 C 0.33103(18) 0.62829(12) 0.41840(11) 0.0311(4) Uani 1 1 d . . .
C44 C 0.41174(17) 0.59593(11) 0.48114(12) 0.0273(4) Uani 1 1 d . . .
C45 C 0.3625(2) 0.77799(12) 0.52675(14) 0.0395(5) Uani 1 1 d . . .
C46 C 0.2620(2) 0.76628(13) 0.52997(14) 0.0421(6) Uani 1 1 d . . .
C47 C 0.27095(17) 0.72313(13) 0.59819(13) 0.0350(5) Uani 1 1 d . . .
C48 C 0.37813(16) 0.70881(12) 0.63661(12) 0.0282(4) Uani 1 1 d . . .
C49 C 0.43429(18) 0.74273(12) 0.59274(13) 0.0326(4) Uani 1 1 d . . .
O51 O 0.5186(2) 0.22302(15) 0.63001(18) 0.0482(7) Uani 0.757(2) 1 d P A 1
H51 H 0.5201 0.2695 0.6294 0.058 Uiso 0.757(2) 1 calc PR A 1
C51 C 0.3820(2) 0.25252(14) 0.67819(14) 0.0251(5) Uani 0.757(2) 1 d P A 1
C52 C 0.4427(2) 0.20031(17) 0.65688(16) 0.0351(6) Uani 0.757(2) 1 d P A 1
C53 C 0.4260(3) 0.12464(19) 0.66434(19) 0.0415(8) Uani 0.757(2) 1 d P A 1
H53 H 0.4688 0.0885 0.6521 0.050 Uiso 0.757(2) 1 calc PR A 1
C54 C 0.3453(3) 0.10444(18) 0.69016(18) 0.0439(8) Uani 0.757(2) 1 d P A 1
H54 H 0.3309 0.0532 0.6928 0.053 Uiso 0.757(2) 1 calc PR A 1
C55 C 0.2852(2) 0.15451(17) 0.71203(17) 0.0370(6) Uani 0.757(2) 1 d P A 1
H55 H 0.2303 0.1376 0.7292 0.044 Uiso 0.757(2) 1 calc PR A 1
C56 C 0.3034(4) 0.2300(3) 0.7094(3) 0.0360(10) Uani 0.757(2) 1 d P A 1
H56 H 0.2650 0.2652 0.7278 0.043 Uiso 0.757(2) 1 calc PR A 1
O71 O 0.3043(10) 0.2224(9) 0.7189(8) 0.0482(7) Uani 0.243(2) 1 d PD A 2
H71 H 0.2991 0.2688 0.7156 0.058 Uiso 0.243(2) 1 calc PR A 2
C71 C 0.4309(5) 0.2510(3) 0.6600(4) 0.0251(5) Uani 0.243(2) 1 d PG A 2
C72 C 0.3811(5) 0.1999(4) 0.6929(4) 0.0351(6) Uani 0.243(2) 1 d PGD A 2
C73 C 0.4043(6) 0.1250(3) 0.6927(4) 0.0415(8) Uani 0.243(2) 1 d PG A 2
H73 H 0.3703 0.0901 0.7151 0.050 Uiso 0.243(2) 1 calc PR A 2
C74 C 0.4774(6) 0.1011(3) 0.6595(4) 0.0439(8) Uani 0.243(2) 1 d PG A 2
H74 H 0.4933 0.0499 0.6594 0.053 Uiso 0.243(2) 1 calc PR A 2
C75 C 0.5272(5) 0.1522(4) 0.6267(4) 0.0370(6) Uani 0.243(2) 1 d PG A 2
H75 H 0.5772 0.1359 0.6041 0.044 Uiso 0.243(2) 1 calc PR A 2
C76 C 0.5040(5) 0.2271(3) 0.6269(4) 0.0360(10) Uani 0.243(2) 1 d PG A 2
H76 H 0.5381 0.2620 0.6045 0.043 Uiso 0.243(2) 1 calc PR A 2
C61 C 0.18273(13) 0.42214(10) 0.72827(11) 0.0221(4) Uani 1 1 d . A .
C62 C 0.11383(14) 0.46157(11) 0.66538(12) 0.0263(4) Uani 1 1 d . . .
C63 C 0.01492(15) 0.47741(13) 0.66565(13) 0.0331(5) Uani 1 1 d . A .
C64 C -0.01478(16) 0.45567(13) 0.72826(14) 0.0347(5) Uani 1 1 d . . .
C65 C 0.05330(16) 0.41668(12) 0.79100(13) 0.0307(4) Uani 1 1 d . A .
C66 C 0.15256(15) 0.39962(11) 0.79074(12) 0.0252(4) Uani 1 1 d . . .
H61 H 0.208(2) 0.4812(16) 0.6157(17) 0.054(9) Uiso 1 1 d . . .
H1A H 0.484(2) 0.5779(15) 0.9276(16) 0.045(7) Uiso 1 1 d . . .
H1B H 0.603(2) 0.5522(14) 0.9692(15) 0.036(6) Uiso 1 1 d . . .
H3 H 0.6097(18) 0.4263(12) 0.9696(13) 0.025(6) Uiso 1 1 d . . .
H5A H 0.7216(18) 0.5514(14) 0.7173(14) 0.033(6) Uiso 1 1 d . . .
H5B H 0.7370(17) 0.4665(12) 0.7118(13) 0.023(5) Uiso 1 1 d . . .
H7 H 0.5601(18) 0.5714(13) 0.6238(13) 0.029(6) Uiso 1 1 d . . .
H13 H 0.4613(19) 0.6906(13) 0.8654(14) 0.030(6) Uiso 1 1 d . . .
H14 H 0.511(2) 0.7815(15) 0.8011(15) 0.041(7) Uiso 1 1 d . . .
H15 H 0.6641(19) 0.7716(14) 0.7647(14) 0.035(6) Uiso 1 1 d . . .
H16 H 0.7603(19) 0.6611(13) 0.7987(14) 0.029(6) Uiso 1 1 d . . .
H23 H 0.8311(18) 0.4019(13) 0.8174(14) 0.029(6) Uiso 1 1 d . . .
H24 H 0.925(2) 0.3892(16) 0.9501(16) 0.050(8) Uiso 1 1 d . . .
H25 H 0.902(2) 0.4750(16) 1.0391(18) 0.054(8) Uiso 1 1 d . . .
H26 H 0.785(2) 0.5703(15) 0.9918(15) 0.038(7) Uiso 1 1 d . . .
H31 H 0.4519(18) 0.2055(12) 0.8661(14) 0.027(6) Uiso 1 1 d . . .
H32 H 0.5264(17) 0.1164(13) 0.9807(13) 0.024(6) Uiso 1 1 d . . .
H33 H 0.6559(19) 0.1833(14) 1.0880(15) 0.035(6) Uiso 1 1 d . . .
H34 H 0.6703(18) 0.3127(13) 1.0439(14) 0.027(6) Uiso 1 1 d . . .
H35 H 0.714(2) 0.2799(15) 0.8368(16) 0.044(7) Uiso 1 1 d . . .
H36 H 0.847(2) 0.2687(16) 0.9750(16) 0.046(7) Uiso 1 1 d . . .
H37 H 0.8362(19) 0.1381(15) 1.0176(15) 0.038(7) Uiso 1 1 d . . .
H38 H 0.7082(19) 0.0708(14) 0.9084(14) 0.033(6) Uiso 1 1 d . . .
H39 H 0.6272(19) 0.1594(13) 0.7954(14) 0.031(6) Uiso 1 1 d . . .
H41 H 0.2031(17) 0.5526(12) 0.5164(13) 0.024(5) Uiso 1 1 d . . .
H42 H 0.1711(19) 0.6304(13) 0.4011(14) 0.030(6) Uiso 1 1 d . . .
H43 H 0.3388(19) 0.6590(13) 0.3776(15) 0.034(6) Uiso 1 1 d . . .
H44 H 0.485(2) 0.5966(13) 0.4911(14) 0.033(6) Uiso 1 1 d . . .
H45 H 0.377(2) 0.8065(17) 0.4842(18) 0.060(9) Uiso 1 1 d . . .
H46 H 0.198(2) 0.7797(15) 0.4935(17) 0.048(8) Uiso 1 1 d . . .
H47 H 0.221(2) 0.7033(14) 0.6153(15) 0.037(7) Uiso 1 1 d . . .
H48 H 0.4070(19) 0.6789(14) 0.6792(15) 0.035(6) Uiso 1 1 d . . .
H49 H 0.510(2) 0.7424(16) 0.6049(16) 0.050(8) Uiso 1 1 d . . .
H63 H -0.032(2) 0.5076(16) 0.6217(17) 0.054(8) Uiso 1 1 d . . .
H64 H -0.083(2) 0.4681(15) 0.7270(15) 0.042(7) Uiso 1 1 d . . .
H65 H 0.0348(19) 0.4016(14) 0.8335(15) 0.037(7) Uiso 1 1 d . . .
H66 H 0.2004(17) 0.3724(12) 0.8319(13) 0.025(5) Uiso 1 1 d . . .
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'
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
O6 Ti O5 96.53(7) . . ?
O6 Ti O2 95.73(6) . . ?
O5 Ti O2 85.05(6) . . ?
O6 Ti O3 169.20(6) . . ?
O5 Ti O3 91.71(6) . . ?
O2 Ti O3 91.91(5) . . ?
O6 Ti O1 91.94(6) . . ?
O5 Ti O1 166.38(6) . . ?
O2 Ti O1 83.51(6) . . ?
O3 Ti O1 81.34(5) . . ?
O6 Ti O4 88.55(6) . . ?
O5 Ti O4 94.84(6) . . ?
O2 Ti O4 175.70(5) . . ?
O3 Ti O4 83.80(5) . . ?
O1 Ti O4 96.02(6) . . ?
C31 Fe1 C30 41.44(8) . . ?
C31 Fe1 C36 159.64(9) . . ?
C30 Fe1 C36 123.02(9) . . ?
C31 Fe1 C34 69.57(8) . . ?
C30 Fe1 C34 41.44(7) . . ?
C36 Fe1 C34 107.32(9) . . ?
C31 Fe1 C39 107.15(9) . . ?
C30 Fe1 C39 123.27(8) . . ?
C36 Fe1 C39 68.56(9) . . ?
C34 Fe1 C39 160.14(9) . . ?
C31 Fe1 C35 123.26(9) . . ?
C30 Fe1 C35 108.05(9) . . ?
C36 Fe1 C35 40.64(10) . . ?
C34 Fe1 C35 123.65(9) . . ?
C39 Fe1 C35 40.71(9) . . ?
C31 Fe1 C38 122.26(9) . . ?
C30 Fe1 C38 159.46(8) . . ?
C36 Fe1 C38 68.38(9) . . ?
C34 Fe1 C38 157.47(8) . . ?
C39 Fe1 C38 40.88(9) . . ?
C35 Fe1 C38 68.43(9) . . ?
C31 Fe1 C37 158.24(9) . . ?
C30 Fe1 C37 158.70(9) . . ?
C36 Fe1 C37 40.59(10) . . ?
C34 Fe1 C37 121.74(8) . . ?
C39 Fe1 C37 68.62(9) . . ?
C35 Fe1 C37 68.34(9) . . ?
C38 Fe1 C37 40.64(8) . . ?
C31 Fe1 C33 68.58(8) . . ?
C30 Fe1 C33 68.71(8) . . ?
C36 Fe1 C33 122.92(9) . . ?
C34 Fe1 C33 40.57(9) . . ?
C39 Fe1 C33 158.03(10) . . ?
C35 Fe1 C33 159.54(10) . . ?
C38 Fe1 C33 121.81(9) . . ?
C37 Fe1 C33 106.92(9) . . ?
C31 Fe1 C32 40.75(8) . . ?
C30 Fe1 C32 68.86(8) . . ?
C36 Fe1 C32 158.44(9) . . ?
C34 Fe1 C32 68.62(9) . . ?
C39 Fe1 C32 122.45(9) . . ?
C35 Fe1 C32 159.09(9) . . ?
C38 Fe1 C32 106.80(9) . . ?
C37 Fe1 C32 122.17(9) . . ?
C33 Fe1 C32 40.37(9) . . ?
C40 Fe2 C44 41.82(8) . . ?
C40 Fe2 C46 162.53(10) . . ?
C44 Fe2 C46 154.16(10) . . ?
C40 Fe2 C41 41.43(8) . . ?
C44 Fe2 C41 69.69(9) . . ?
C46 Fe2 C41 124.62(10) . . ?
C40 Fe2 C48 108.11(8) . . ?
C44 Fe2 C48 125.97(8) . . ?
C46 Fe2 C48 68.25(9) . . ?
C41 Fe2 C48 121.38(9) . . ?
C40 Fe2 C47 125.22(9) . . ?
C44 Fe2 C47 163.27(9) . . ?
C46 Fe2 C47 40.98(10) . . ?
C41 Fe2 C47 107.36(9) . . ?
C48 Fe2 C47 40.51(8) . . ?
C40 Fe2 C45 155.85(10) . . ?
C44 Fe2 C45 119.58(10) . . ?
C46 Fe2 C45 40.38(11) . . ?
C41 Fe2 C45 161.14(9) . . ?
C48 Fe2 C45 68.30(9) . . ?
C47 Fe2 C45 68.57(10) . . ?
C40 Fe2 C49 121.26(9) . . ?
C44 Fe2 C49 107.69(9) . . ?
C46 Fe2 C49 67.87(10) . . ?
C41 Fe2 C49 156.87(8) . . ?
C48 Fe2 C49 40.50(9) . . ?
C47 Fe2 C49 68.19(9) . . ?
C45 Fe2 C49 40.45(9) . . ?
C40 Fe2 C42 69.06(8) . . ?
C44 Fe2 C42 68.70(9) . . ?
C46 Fe2 C42 106.95(9) . . ?
C41 Fe2 C42 40.75(8) . . ?
C48 Fe2 C42 156.13(9) . . ?
C47 Fe2 C42 120.49(9) . . ?
C45 Fe2 C42 124.13(9) . . ?
C49 Fe2 C42 161.37(9) . . ?
C40 Fe2 C43 69.10(8) . . ?
C44 Fe2 C43 40.58(9) . . ?
C46 Fe2 C43 119.63(9) . . ?
C41 Fe2 C43 68.69(8) . . ?
C48 Fe2 C43 162.56(9) . . ?
C47 Fe2 C43 155.06(9) . . ?
C45 Fe2 C43 106.79(9) . . ?
C49 Fe2 C43 125.10(9) . . ?
C42 Fe2 C43 40.46(9) . . ?
C2 O1 Ti 129.15(13) . . ?
C4 O2 Ti 132.78(13) . . ?
C6 O3 Ti 129.70(11) . . ?
C8 O4 Ti 131.88(11) . . ?
C51 O5 C71 35.5(3) . . ?
C51 O5 Ti 131.42(15) . . ?
C71 O5 Ti 150.9(3) . . ?
C61 O6 Ti 165.64(14) . . ?
C62 O61 H61 111(2) . . ?
C2 C1 C12 115.23(16) . . ?
C2 C1 H1A 107.0(17) . . ?
C12 C1 H1A 107.7(16) . . ?
C2 C1 H1B 107.0(15) . . ?
C12 C1 H1B 108.7(15) . . ?
H1A C1 H1B 111(2) . . ?
O1 C2 C3 124.23(18) . . ?
O1 C2 C1 115.28(19) . . ?
C3 C2 C1 120.33(19) . . ?
C2 C3 C4 122.14(18) . . ?
C2 C3 H3 118.5(14) . . ?
C4 C3 H3 118.9(14) . . ?
O2 C4 C3 121.82(17) . . ?
O2 C4 C30 115.66(17) . . ?
C3 C4 C30 122.38(17) . . ?
C22 C5 C6 115.42(15) . . ?
C22 C5 H5A 111.0(14) . . ?
C6 C5 H5A 109.6(14) . . ?
C22 C5 H5B 106.3(13) . . ?
C6 C5 H5B 106.7(14) . . ?
H5A C5 H5B 107.3(19) . . ?
O3 C6 C7 124.12(16) . . ?
O3 C6 C5 116.63(16) . . ?
C7 C6 C5 119.05(17) . . ?
C6 C7 C8 122.79(17) . . ?
C6 C7 H7 118.5(14) . . ?
C8 C7 H7 118.4(14) . . ?
O4 C8 C7 121.96(17) . . ?
O4 C8 C40 117.43(16) . . ?
C7 C8 C40 120.60(17) . . ?
C16 C11 C12 118.54(19) . . ?
C16 C11 C21 119.46(18) . . ?
C12 C11 C21 121.82(18) . . ?
C13 C12 C11 119.10(19) . . ?
C13 C12 C1 119.00(19) . . ?
C11 C12 C1 121.8(2) . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 118.1(15) . . ?
C12 C13 H13 120.5(15) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 122.9(17) . . ?
C13 C14 H14 117.3(17) . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 122.0(14) . . ?
C16 C15 H15 118.3(14) . . ?
C15 C16 C11 121.4(2) . . ?
C15 C16 H16 121.6(14) . . ?
C11 C16 H16 117.0(14) . . ?
C26 C21 C22 118.6(2) . . ?
C26 C21 C11 117.98(19) . . ?
C22 C21 C11 123.39(17) . . ?
C23 C22 C21 118.78(19) . . ?
C23 C22 C5 119.16(18) . . ?
C21 C22 C5 122.01(18) . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 121.3(15) . . ?
C22 C23 H23 117.0(15) . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3(18) . . ?
C23 C24 H24 120.1(18) . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 119.5(18) . . ?
C24 C25 H25 120.5(18) . . ?
C25 C26 C21 121.6(2) . . ?
C25 C26 H26 119.3(16) . . ?
C21 C26 H26 119.0(16) . . ?
C31 C30 C34 107.48(17) . . ?
C31 C30 C4 123.86(16) . . ?
C34 C30 C4 128.65(19) . . ?
C31 C30 Fe1 69.16(11) . . ?
C34 C30 Fe1 69.42(10) . . ?
C4 C30 Fe1 125.85(12) . . ?
C32 C31 C30 107.93(17) . . ?
C32 C31 Fe1 70.71(11) . . ?
C30 C31 Fe1 69.40(10) . . ?
C32 C31 H31 128.0(14) . . ?
C30 C31 H31 124.0(14) . . ?
Fe1 C31 H31 123.6(14) . . ?
C33 C32 C31 108.02(19) . . ?
C33 C32 Fe1 69.55(11) . . ?
C31 C32 Fe1 68.54(11) . . ?
C33 C32 H32 125.1(14) . . ?
C31 C32 H32 126.8(14) . . ?
Fe1 C32 H32 125.5(14) . . ?
C34 C33 C32 109.00(17) . . ?
C34 C33 Fe1 69.15(11) . . ?
C32 C33 Fe1 70.08(11) . . ?
C34 C33 H33 125.9(16) . . ?
C32 C33 H33 125.1(16) . . ?
Fe1 C33 H33 127.1(16) . . ?
C33 C34 C30 107.55(19) . . ?
C33 C34 Fe1 70.28(11) . . ?
C30 C34 Fe1 69.14(11) . . ?
C33 C34 H34 128.1(15) . . ?
C30 C34 H34 124.2(15) . . ?
Fe1 C34 H34 121.5(15) . . ?
C36 C35 C39 108.2(2) . . ?
C36 C35 Fe1 69.63(12) . . ?
C39 C35 Fe1 69.63(12) . . ?
C36 C35 H35 127.2(18) . . ?
C39 C35 H35 124.3(18) . . ?
Fe1 C35 H35 122.0(17) . . ?
C37 C36 C35 108.2(2) . . ?
C37 C36 Fe1 69.91(12) . . ?
C35 C36 Fe1 69.73(12) . . ?
C37 C36 H36 123.6(17) . . ?
C35 C36 H36 128.2(17) . . ?
Fe1 C36 H36 124.3(16) . . ?
C36 C37 C38 108.0(2) . . ?
C36 C37 Fe1 69.51(12) . . ?
C38 C37 Fe1 69.64(11) . . ?
C36 C37 H37 126.4(16) . . ?
C38 C37 H37 125.4(16) . . ?
Fe1 C37 H37 122.6(15) . . ?
C37 C38 C39 108.0(2) . . ?
C37 C38 Fe1 69.72(11) . . ?
C39 C38 Fe1 69.43(12) . . ?
C37 C38 H38 124.0(15) . . ?
C39 C38 H38 128.0(16) . . ?
Fe1 C38 H38 126.7(15) . . ?
C35 C39 C38 107.62(19) . . ?
C35 C39 Fe1 69.66(12) . . ?
C38 C39 Fe1 69.69(11) . . ?
C35 C39 H39 125.9(15) . . ?
C38 C39 H39 126.4(15) . . ?
Fe1 C39 H39 123.5(14) . . ?
C41 C40 C44 107.33(17) . . ?
C41 C40 C8 126.74(17) . . ?
C44 C40 C8 125.70(18) . . ?
C41 C40 Fe2 69.83(11) . . ?
C44 C40 Fe2 69.13(11) . . ?
C8 C40 Fe2 122.03(13) . . ?
C42 C41 C40 107.55(18) . . ?
C42 C41 Fe2 69.86(12) . . ?
C40 C41 Fe2 68.73(11) . . ?
C42 C41 H41 124.4(14) . . ?
C40 C41 H41 128.0(14) . . ?
Fe2 C41 H41 126.2(14) . . ?
C43 C42 C41 108.69(19) . . ?
C43 C42 Fe2 69.86(11) . . ?
C41 C42 Fe2 69.38(11) . . ?
C43 C42 H42 128.4(15) . . ?
C41 C42 H42 122.5(15) . . ?
Fe2 C42 H42 121.2(15) . . ?
C44 C43 C42 108.62(18) . . ?
C44 C43 Fe2 68.86(11) . . ?
C42 C43 Fe2 69.68(12) . . ?
C44 C43 H43 126.8(15) . . ?
C42 C43 H43 124.4(15) . . ?
Fe2 C43 H43 123.8(15) . . ?
C43 C44 C40 107.80(19) . . ?
C43 C44 Fe2 70.56(12) . . ?
C40 C44 Fe2 69.04(11) . . ?
C43 C44 H44 129.0(15) . . ?
C40 C44 H44 123.2(15) . . ?
Fe2 C44 H44 126.2(15) . . ?
C46 C45 C49 107.7(2) . . ?
C46 C45 Fe2 69.56(13) . . ?
C49 C45 Fe2 69.81(13) . . ?
C46 C45 H45 123.8(18) . . ?
C49 C45 H45 128.5(18) . . ?
Fe2 C45 H45 125.9(18) . . ?
C45 C46 C47 108.5(2) . . ?
C45 C46 Fe2 70.06(13) . . ?
C47 C46 Fe2 69.73(12) . . ?
C45 C46 H46 128.5(18) . . ?
C47 C46 H46 122.8(18) . . ?
Fe2 C46 H46 122.3(17) . . ?
C48 C47 C46 107.2(2) . . ?
C48 C47 Fe2 69.74(12) . . ?
C46 C47 Fe2 69.28(13) . . ?
C48 C47 H47 122.1(16) . . ?
C46 C47 H47 130.5(16) . . ?
Fe2 C47 H47 122.4(16) . . ?
C47 C48 C49 108.2(2) . . ?
C47 C48 Fe2 69.75(12) . . ?
C49 C48 Fe2 69.81(12) . . ?
C47 C48 H48 127.0(16) . . ?
C49 C48 H48 124.6(16) . . ?
Fe2 C48 H48 121.1(16) . . ?
C45 C49 C48 108.4(2) . . ?
C45 C49 Fe2 69.74(13) . . ?
C48 C49 Fe2 69.69(12) . . ?
C45 C49 H49 124.6(17) . . ?
C48 C49 H49 126.9(16) . . ?
Fe2 C49 H49 126.2(17) . . ?
C52 O51 H51 109.5 . . ?
O5 C51 C52 114.4(2) . . ?
O5 C51 C56 124.9(3) . . ?
C52 C51 C56 120.7(3) . . ?
O51 C52 C51 119.5(3) . . ?
O51 C52 C53 120.1(3) . . ?
C51 C52 C53 120.3(3) . . ?
C54 C53 C52 117.7(3) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C55 C54 C53 123.1(3) . . ?
C55 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C54 C55 C56 120.6(4) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 117.4(4) . . ?
C55 C56 H56 121.3 . . ?
C51 C56 H56 121.3 . . ?
C72 O71 H71 109.5 . . ?
O5 C71 C72 114.8(4) . . ?
O5 C71 C76 125.2(4) . . ?
C72 C71 C76 120.0 . . ?
O71 C72 C73 120.0(8) . . ?
O71 C72 C71 119.8(8) . . ?
C73 C72 C71 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
O6 C61 C66 121.79(17) . . ?
O6 C61 C62 117.73(17) . . ?
C66 C61 C62 120.47(17) . . ?
O61 C62 C63 119.84(18) . . ?
O61 C62 C61 120.70(17) . . ?
C63 C62 C61 119.46(18) . . ?
C64 C63 C62 120.08(19) . . ?
C64 C63 H63 121.3(17) . . ?
C62 C63 H63 118.5(17) . . ?
C63 C64 C65 120.77(19) . . ?
C63 C64 H64 117.9(16) . . ?
C65 C64 H64 121.3(16) . . ?
C64 C65 C66 119.6(2) . . ?
C64 C65 H65 122.0(16) . . ?
C66 C65 H65 118.4(16) . . ?
C61 C66 C65 119.65(18) . . ?
C61 C66 H66 118.5(13) . . ?
C65 C66 H66 121.8(13) . . ?
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
Ti O6 1.8213(13) . ?
Ti O5 1.8597(14) . ?
Ti O2 1.9732(13) . ?
Ti O3 1.9892(13) . ?
Ti O1 1.9894(14) . ?
Ti O4 2.0142(13) . ?
Fe1 C31 2.0255(18) . ?
Fe1 C30 2.0287(18) . ?
Fe1 C36 2.032(2) . ?
Fe1 C34 2.0323(19) . ?
Fe1 C39 2.0330(19) . ?
Fe1 C35 2.033(2) . ?
Fe1 C38 2.036(2) . ?
Fe1 C37 2.0374(19) . ?
Fe1 C33 2.0472(19) . ?
Fe1 C32 2.054(2) . ?
Fe2 C40 2.0199(19) . ?
Fe2 C44 2.021(2) . ?
Fe2 C46 2.032(2) . ?
Fe2 C41 2.035(2) . ?
Fe2 C48 2.0383(19) . ?
Fe2 C47 2.039(2) . ?
Fe2 C45 2.039(2) . ?
Fe2 C49 2.040(2) . ?
Fe2 C42 2.041(2) . ?
Fe2 C43 2.043(2) . ?
O1 C2 1.287(2) . ?
O2 C4 1.283(2) . ?
O3 C6 1.281(2) . ?
O4 C8 1.294(2) . ?
O5 C51 1.358(3) . ?
O5 C71 1.380(5) . ?
O6 C61 1.342(2) . ?
O61 C62 1.358(2) . ?
O61 H61 0.84(3) . ?
C1 C2 1.508(3) . ?
C1 C12 1.519(3) . ?
C1 H1A 0.95(3) . ?
C1 H1B 0.99(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.401(3) . ?
C3 H3 0.92(2) . ?
C4 C30 1.458(3) . ?
C5 C22 1.508(3) . ?
C5 C6 1.514(2) . ?
C5 H5A 0.99(3) . ?
C5 H5B 0.94(2) . ?
C6 C7 1.378(3) . ?
C7 C8 1.401(3) . ?
C7 H7 0.94(2) . ?
C8 C40 1.457(3) . ?
C11 C16 1.394(3) . ?
C11 C12 1.411(3) . ?
C11 C21 1.487(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.94(2) . ?
C14 C15 1.376(3) . ?
C14 H14 0.91(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.98(3) . ?
C16 H16 0.95(2) . ?
C21 C26 1.397(3) . ?
C21 C22 1.402(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.89(2) . ?
C24 C25 1.376(4) . ?
C24 H24 0.92(3) . ?
C25 C26 1.376(4) . ?
C25 H25 0.96(3) . ?
C26 H26 0.93(3) . ?
C30 C31 1.434(3) . ?
C30 C34 1.437(2) . ?
C31 C32 1.421(3) . ?
C31 H31 0.94(2) . ?
C32 C33 1.415(3) . ?
C32 H32 0.91(2) . ?
C33 C34 1.414(3) . ?
C33 H33 0.89(3) . ?
C34 H34 0.91(2) . ?
C35 C36 1.412(3) . ?
C35 C39 1.414(3) . ?
C35 H35 0.89(3) . ?
C36 C37 1.411(3) . ?
C36 H36 0.96(3) . ?
C37 C38 1.415(3) . ?
C37 H37 0.94(3) . ?
C38 C39 1.421(3) . ?
C38 H38 0.90(3) . ?
C39 H39 0.93(2) . ?
C40 C41 1.434(3) . ?
C40 C44 1.442(3) . ?
C41 C42 1.419(3) . ?
C41 H41 0.92(2) . ?
C42 C43 1.412(3) . ?
C42 H42 0.90(2) . ?
C43 C44 1.410(3) . ?
C43 H43 0.96(2) . ?
C44 H44 0.95(2) . ?
C45 C46 1.405(4) . ?
C45 C49 1.410(3) . ?
C45 H45 1.00(3) . ?
C46 C47 1.425(4) . ?
C46 H46 0.93(3) . ?
C47 C48 1.411(3) . ?
C47 H47 0.91(3) . ?
C48 C49 1.412(3) . ?
C48 H48 0.91(3) . ?
C49 H49 0.98(3) . ?
O51 C52 1.345(4) . ?
O51 H51 0.8400 . ?
C51 C52 1.390(4) . ?
C51 C56 1.427(5) . ?
C52 C53 1.399(5) . ?
C53 C54 1.379(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O71 C72 1.345(9) . ?
O71 H71 0.8400 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C61 C66 1.383(3) . ?
C61 C62 1.397(3) . ?
C62 C63 1.378(3) . ?
C63 C64 1.378(3) . ?
C63 H63 1.00(3) . ?
C64 C65 1.387(3) . ?
C64 H64 0.95(3) . ?
C65 C66 1.388(3) . ?
C65 H65 0.92(3) . ?
C66 H66 0.94(2) . ?
