#------------------------------------------------------------------------------
#$Date: 2017-05-30 04:57:14 +0300 (Tue, 30 May 2017) $
#$Revision: 197029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/31/7043144.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_7043144
loop_
_publ_author_name
'Fan, Yang'
'Cui, Ying'
'Zou, Guo-dong'
'Duan, Rui-Huan Huan'
'Zhang, Xu'
'Dong, Yu-Xiang'
'Lv, Haiting'
'Cao, Juntao'
'Jing, Qiang-Shan'
_publ_section_title
;
 Ferrocenecarboxylate-functionalized titanium-oxo-cluster: ferrocene wheel
 as sensitizer for photocurrent response
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01756A
_journal_year                    2017
_chemical_formula_moiety         'C84 H96 Fe6 O24 Ti6'
_chemical_formula_sum            'C84 H96 Fe6 O24 Ti6'
_chemical_formula_weight         2112.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2017-04-17 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.638(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8249(7)
_cell_length_b                   13.8268(4)
_cell_length_c                   19.4260(7)
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.1210
_cell_measurement_theta_min      3.1790
_cell_volume                     4518.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19561
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.834
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     705
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+2.5836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5813
_reflns_number_total             8852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01756a2.cif
_cod_data_source_block           C1
_cod_database_code               7043144
_shelx_shelxl_version_number     2014/8
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13613(4) 0.80235(4) 0.53045(3) 0.04750(18) Uani 1 1 d . . . . .
Fe2 Fe 0.44232(4) 0.63281(4) 0.74188(3) 0.0518(2) Uani 1 1 d . . . . .
Fe3 Fe 0.78765(5) 0.66233(5) 0.50249(4) 0.0621(2) Uani 1 1 d . . . . .
Ti1 Ti 0.62075(5) 0.98284(5) 0.56206(4) 0.0402(2) Uani 1 1 d . . . . .
Ti2 Ti 0.41612(5) 0.98454(5) 0.59481(3) 0.0391(2) Uani 1 1 d . . . . .
Ti3 Ti 0.50036(5) 0.83079(5) 0.50335(4) 0.0398(2) Uani 1 1 d . . . . .
O1 O 0.51980(16) 0.93287(18) 0.58628(12) 0.0385(6) Uani 1 1 d . . . . .
O2 O 0.58232(17) 0.90991(17) 0.46806(12) 0.0389(7) Uani 1 1 d . . . . .
O4 O 0.29378(18) 0.98439(19) 0.59143(15) 0.0470(7) Uani 1 1 d . . . . .
O5 O 0.26619(18) 0.9999(2) 0.47871(15) 0.0500(8) Uani 1 1 d . . . . .
O6 O 0.38701(19) 0.85628(19) 0.64397(14) 0.0491(8) Uani 1 1 d . . . . .
O7 O 0.43644(18) 0.74693(18) 0.57073(14) 0.0462(7) Uani 1 1 d . . . . .
O8 O 0.5883(2) 0.74431(19) 0.54529(15) 0.0506(8) Uani 1 1 d . . . . .
O9 O 0.67368(19) 0.8543(2) 0.58770(14) 0.0500(8) Uani 1 1 d . . . . .
O10 O 0.4810(2) 0.75272(19) 0.43332(15) 0.0595(9) Uani 1 1 d D U . . .
O11 O 0.64925(19) 1.0377(2) 0.64043(14) 0.0547(8) Uani 1 1 d D U . . .
O12 O 0.4259(2) 1.0491(2) 0.67218(14) 0.0543(8) Uani 1 1 d D U . . .
C1 C 0.2470(3) 0.9780(3) 0.5396(2) 0.0460(11) Uani 1 1 d . . . . .
C2 C 0.1665(3) 0.9417(3) 0.5521(2) 0.0476(11) Uani 1 1 d . . . . .
C3 C 0.1037(3) 0.9385(3) 0.5029(3) 0.0589(13) Uani 1 1 d . . . . .
H3 H 0.1050 0.9642 0.4587 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0385(3) 0.8893(3) 0.5327(3) 0.0699(15) Uani 1 1 d . . . . .
H4 H -0.0102 0.8766 0.5113 0.084 Uiso 1 1 calc R U . . .
C5 C 0.0608(3) 0.8631(4) 0.6006(3) 0.0691(15) Uani 1 1 d . . . . .
H5 H 0.0289 0.8308 0.6319 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1406(3) 0.8946(3) 0.6129(3) 0.0584(13) Uani 1 1 d . . . . .
H6 H 0.1701 0.8859 0.6532 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1805(4) 0.7373(4) 0.4451(3) 0.0791(17) Uani 1 1 d . . . . .
H7 H 0.1878 0.7666 0.4025 0.095 Uiso 1 1 calc R U . . .
C8 C 0.1121(4) 0.6894(4) 0.4660(3) 0.0708(16) Uani 1 1 d . . . . .
H8 H 0.0657 0.6813 0.4401 0.085 Uiso 1 1 calc R U . . .
C9 C 0.1258(4) 0.6555(3) 0.5330(3) 0.0728(16) Uani 1 1 d . . . . .
H9 H 0.0901 0.6208 0.5596 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2030(4) 0.6831(4) 0.5531(3) 0.0761(17) Uani 1 1 d . . . . .
H10 H 0.2273 0.6698 0.5952 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2367(3) 0.7339(4) 0.4989(4) 0.0803(18) Uani 1 1 d . . . . .
H11 H 0.2873 0.7608 0.4985 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4004(3) 0.7704(3) 0.6248(2) 0.0440(10) Uani 1 1 d . . . . .
C13 C 0.3706(3) 0.6921(3) 0.6696(2) 0.0454(10) Uani 1 1 d . . . . .
C14 C 0.3363(3) 0.7033(3) 0.7355(2) 0.0556(12) Uani 1 1 d . . . . .
H14 H 0.3235 0.7615 0.7568 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3250(3) 0.6086(4) 0.7631(3) 0.0668(14) Uani 1 1 d . . . . .
H15 H 0.3037 0.5941 0.8058 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3518(3) 0.5411(3) 0.7145(3) 0.0670(15) Uani 1 1 d . . . . .
H16 H 0.3508 0.4743 0.7197 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3803(3) 0.5909(3) 0.6567(2) 0.0527(12) Uani 1 1 d . . . . .
H17 H 0.4015 0.5631 0.6173 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5597(4) 0.6107(5) 0.7248(3) 0.0846(18) Uani 1 1 d . . . . .
H18 H 0.5814 0.5866 0.6844 0.102 Uiso 1 1 calc R U . . .
C19 C 0.5351(4) 0.5555(5) 0.7809(4) 0.0900(19) Uani 1 1 d . . . . .
H19 H 0.5379 0.4886 0.7847 0.108 Uiso 1 1 calc R U . . .
C20 C 0.5056(4) 0.6195(6) 0.8308(3) 0.098(2) Uani 1 1 d . . . . .
H20 H 0.4847 0.6025 0.8732 0.117 Uiso 1 1 calc R U . . .
C21 C 0.5131(4) 0.7119(5) 0.8052(3) 0.091(2) Uani 1 1 d . . . . .
H21 H 0.4985 0.7683 0.8279 0.109 Uiso 1 1 calc R U . . .
C22 C 0.5463(4) 0.7071(5) 0.7395(3) 0.0853(18) Uani 1 1 d . . . . .
H22 H 0.5572 0.7593 0.7110 0.102 Uiso 1 1 calc R U . . .
C23 C 0.6543(3) 0.7686(3) 0.5708(2) 0.0490(12) Uani 1 1 d . . . . .
C24 C 0.7158(3) 0.6931(3) 0.5813(2) 0.0560(13) Uani 1 1 d . . . . .
C25 C 0.7951(4) 0.7091(5) 0.6010(3) 0.089(2) Uani 1 1 d . . . . .
H25 H 0.8165 0.7675 0.6161 0.107 Uiso 1 1 calc R U . . .
C26 C 0.8374(5) 0.6202(6) 0.5937(4) 0.117(3) Uani 1 1 d . . . . .
H26 H 0.8912 0.6104 0.6026 0.140 Uiso 1 1 calc R U . . .
C27 C 0.7823(4) 0.5500(5) 0.5706(3) 0.095(2) Uani 1 1 d . . . . .
H27 H 0.7936 0.4853 0.5622 0.114 Uiso 1 1 calc R U . . .
C28 C 0.7078(4) 0.5941(3) 0.5623(3) 0.0716(16) Uani 1 1 d . . . . .
H28 H 0.6613 0.5640 0.5472 0.086 Uiso 1 1 calc R U . . .
C29A C 0.7511(5) 0.7462(6) 0.4218(4) 0.080(3) Uani 0.459(11) 1 d G U P A 1
H29A H 0.7039 0.7802 0.4156 0.097 Uiso 0.459(11) 1 calc R U P A 1
C30A C 0.8239(5) 0.7808(6) 0.4518(4) 0.081(3) Uani 0.459(11) 1 d G U P A 1
H30A H 0.8320 0.8425 0.4695 0.097 Uiso 0.459(11) 1 calc R U P A 1
C31A C 0.8814(10) 0.7066(10) 0.4502(8) 0.080(3) Uani 0.459(11) 1 d . U P A 1
H31A H 0.9336 0.7138 0.4655 0.096 Uiso 0.459(11) 1 calc R U P A 1
C32A C 0.8494(15) 0.6180(12) 0.4219(11) 0.084(3) Uani 0.459(11) 1 d . U P A 1
H32A H 0.8741 0.5584 0.4167 0.100 Uiso 0.459(11) 1 calc R U P A 1
C33A C 0.7674(12) 0.6466(14) 0.4034(10) 0.083(3) Uani 0.459(11) 1 d . U P A 1
H33A H 0.7306 0.6056 0.3824 0.099 Uiso 0.459(11) 1 calc R U P A 1
C29B C 0.7579(8) 0.7576(11) 0.4241(7) 0.080(3) Uani 0.541(11) 1 d . U P A 2
H29B H 0.7266 0.8121 0.4315 0.096 Uiso 0.541(11) 1 calc R U P A 2
C30B C 0.8388(5) 0.7527(6) 0.4296(5) 0.086(3) Uani 0.541(11) 1 d G U P A 2
H30B H 0.8723 0.8043 0.4398 0.103 Uiso 0.541(11) 1 calc R U P A 2
C31B C 0.8629(11) 0.6592(12) 0.4174(9) 0.089(3) Uani 0.541(11) 1 d . U P A 2
H31B H 0.9152 0.6377 0.4191 0.106 Uiso 0.541(11) 1 calc R U P A 2
C32B C 0.7981(10) 0.6024(10) 0.4025(7) 0.079(3) Uani 0.541(11) 1 d . U P A 2
H32B H 0.7979 0.5366 0.3926 0.094 Uiso 0.541(11) 1 calc R U P A 2
C33B C 0.7307(9) 0.6657(10) 0.4054(7) 0.073(3) Uani 0.541(11) 1 d . U P A 2
H33B H 0.6781 0.6486 0.3964 0.087 Uiso 0.541(11) 1 calc R U P A 2
C34A C 0.4425(12) 0.7025(13) 0.3784(9) 0.109(3) Uani 0.334(7) 1 d D U P B 1
H34A H 0.4021 0.7426 0.3555 0.131 Uiso 0.334(7) 1 calc R U P B 1
C35A C 0.5072(7) 0.6754(11) 0.3308(7) 0.131(4) Uani 0.334(7) 1 d DG U P B 1
H35A H 0.5398 0.7309 0.3221 0.196 Uiso 0.334(7) 1 calc R U P B 1
H35B H 0.4846 0.6525 0.2882 0.196 Uiso 0.334(7) 1 calc R U P B 1
H35C H 0.5390 0.6253 0.3513 0.196 Uiso 0.334(7) 1 calc R U P B 1
C36A C 0.4063(15) 0.6182(15) 0.4146(12) 0.124(4) Uani 0.334(7) 1 d D U P B 1
H36A H 0.4182 0.6222 0.4629 0.185 Uiso 0.334(7) 1 calc R U P B 1
H36B H 0.4276 0.5592 0.3964 0.185 Uiso 0.334(7) 1 calc R U P B 1
H36C H 0.3497 0.6190 0.4077 0.185 Uiso 0.334(7) 1 calc R U P B 1
C34B C 0.4601(8) 0.6628(7) 0.4075(6) 0.108(3) Uani 0.666(7) 1 d D U P B 2
H34B H 0.5036 0.6636 0.3743 0.129 Uiso 0.666(7) 1 calc R U P B 2
C35B C 0.3980(8) 0.6684(8) 0.3514(6) 0.141(4) Uani 0.666(7) 1 d D U P B 2
H35D H 0.4196 0.7008 0.3121 0.212 Uiso 0.666(7) 1 calc R U P B 2
H35E H 0.3528 0.7036 0.3677 0.212 Uiso 0.666(7) 1 calc R U P B 2
H35F H 0.3820 0.6042 0.3385 0.212 Uiso 0.666(7) 1 calc R U P B 2
C36B C 0.4854(8) 0.5796(7) 0.4356(6) 0.136(4) Uani 0.666(7) 1 d D U P B 2
H36D H 0.5424 0.5813 0.4374 0.204 Uiso 0.666(7) 1 d R U P B 2
H36E H 0.4683 0.5257 0.4080 0.204 Uiso 0.666(7) 1 d R U P B 2
H36F H 0.4651 0.5727 0.4814 0.204 Uiso 0.666(7) 1 d R U P B 2
C37A C 0.7057(5) 1.0463(4) 0.6928(3) 0.096(3) Uani 0.618(7) 1 d DG U P C 1
H37A H 0.7523 1.0430 0.6631 0.116 Uiso 0.618(7) 1 calc R U P C 1
C38A C 0.7250(5) 0.9629(5) 0.7335(3) 0.112(3) Uani 0.618(7) 1 d DG U P C 1
H38A H 0.6781 0.9246 0.7398 0.168 Uiso 0.618(7) 1 calc R U P C 1
H38B H 0.7454 0.9831 0.7775 0.168 Uiso 0.618(7) 1 calc R U P C 1
H38C H 0.7644 0.9251 0.7104 0.168 Uiso 0.618(7) 1 calc R U P C 1
C39A C 0.7196(8) 1.1445(7) 0.7174(6) 0.108(3) Uani 0.618(7) 1 d D U P C 1
H39A H 0.7730 1.1498 0.7350 0.163 Uiso 0.618(7) 1 calc R U P C 1
H39B H 0.6828 1.1593 0.7533 0.163 Uiso 0.618(7) 1 calc R U P C 1
H39C H 0.7122 1.1892 0.6801 0.163 Uiso 0.618(7) 1 calc R U P C 1
C37B C 0.6669(10) 1.0426(11) 0.7140(7) 0.086(3) Uani 0.382(7) 1 d D U P C 2
H37B H 0.6364 1.0948 0.7353 0.104 Uiso 0.382(7) 1 calc R U P C 2
C38B C 0.7530(9) 1.0680(16) 0.7129(9) 0.114(4) Uani 0.382(7) 1 d D U P C 2
H38D H 0.7835 1.0115 0.7018 0.171 Uiso 0.382(7) 1 calc R U P C 2
H38E H 0.7692 1.0917 0.7573 0.171 Uiso 0.382(7) 1 calc R U P C 2
H38F H 0.7618 1.1170 0.6788 0.171 Uiso 0.382(7) 1 calc R U P C 2
C39B C 0.6461(5) 0.9507(5) 0.7441(3) 0.105(4) Uani 0.382(7) 1 d DG U P C 2
H39D H 0.5915 0.9361 0.7334 0.158 Uiso 0.382(7) 1 calc R U P C 2
H39E H 0.6532 0.9538 0.7931 0.158 Uiso 0.382(7) 1 calc R U P C 2
H39F H 0.6796 0.9010 0.7257 0.158 Uiso 0.382(7) 1 calc R U P C 2
C40A C 0.3982(12) 1.0802(11) 0.7372(7) 0.107(3) Uani 0.446(9) 1 d D U P D 1
H40A H 0.3417 1.0630 0.7383 0.129 Uiso 0.446(9) 1 calc R U P D 1
C41A C 0.4327(13) 1.0354(12) 0.7926(8) 0.133(4) Uani 0.446(9) 1 d D U P D 1
H41A H 0.4384 0.9676 0.7831 0.200 Uiso 0.446(9) 1 calc R U P D 1
H41B H 0.3999 1.0439 0.8322 0.200 Uiso 0.446(9) 1 calc R U P D 1
H41C H 0.4841 1.0632 0.8014 0.200 Uiso 0.446(9) 1 calc R U P D 1
C42A C 0.4012(12) 1.1903(10) 0.7296(9) 0.119(4) Uani 0.446(9) 1 d D U P D 1
H42A H 0.4540 1.2128 0.7399 0.178 Uiso 0.446(9) 1 calc R U P D 1
H42B H 0.3645 1.2193 0.7610 0.178 Uiso 0.446(9) 1 calc R U P D 1
H42C H 0.3869 1.2079 0.6833 0.178 Uiso 0.446(9) 1 calc R U P D 1
C40B C 0.4554(9) 1.0854(9) 0.7358(5) 0.096(3) Uani 0.554(9) 1 d D U P D 2
H40B H 0.5016 1.1265 0.7273 0.115 Uiso 0.554(9) 1 calc R U P D 2
C41B C 0.4821(6) 0.9948(7) 0.7762(4) 0.121(3) Uani 0.554(9) 1 d DG U P D 2
H41D H 0.4375 0.9524 0.7822 0.181 Uiso 0.554(9) 1 calc R U P D 2
H41E H 0.5026 1.0138 0.8205 0.181 Uiso 0.554(9) 1 calc R U P D 2
H41F H 0.5228 0.9617 0.7512 0.181 Uiso 0.554(9) 1 calc R U P D 2
C42B C 0.3940(9) 1.1424(11) 0.7711(7) 0.135(4) Uani 0.554(9) 1 d D U P D 2
H42D H 0.3677 1.1840 0.7385 0.203 Uiso 0.554(9) 1 calc R U P D 2
H42E H 0.4184 1.1808 0.8066 0.203 Uiso 0.554(9) 1 calc R U P D 2
H42F H 0.3558 1.0994 0.7912 0.203 Uiso 0.554(9) 1 calc R U P D 2
O3 O 0.40980(17) 0.91214(17) 0.49540(12) 0.0396(7) Uani 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C3 Fe1 C2 40.81(18) . .
C3 Fe1 C7 107.2(2) . .
C2 Fe1 C7 119.5(2) . .
C3 Fe1 C4 40.84(19) . .
C2 Fe1 C4 68.75(19) . .
C7 Fe1 C4 125.6(3) . .
C3 Fe1 C11 124.9(2) . .
C2 Fe1 C11 107.1(2) . .
C7 Fe1 C11 40.2(2) . .
C4 Fe1 C11 162.3(3) . .
C3 Fe1 C9 155.1(2) . .
C2 Fe1 C9 163.5(2) . .
C7 Fe1 C9 67.2(2) . .
C4 Fe1 C9 121.2(2) . .
C11 Fe1 C9 67.4(2) . .
C3 Fe1 C8 119.8(2) . .
C2 Fe1 C8 154.0(2) . .
C7 Fe1 C8 39.9(2) . .
C4 Fe1 C8 108.1(2) . .
C11 Fe1 C8 67.6(2) . .
C9 Fe1 C8 40.2(2) . .
C3 Fe1 C10 162.1(3) . .
C2 Fe1 C10 125.7(2) . .
C7 Fe1 C10 67.2(2) . .
C4 Fe1 C10 156.2(3) . .
C11 Fe1 C10 39.9(2) . .
C9 Fe1 C10 40.3(2) . .
C8 Fe1 C10 67.6(2) . .
C3 Fe1 C6 68.7(2) . .
C2 Fe1 C6 40.74(17) . .
C7 Fe1 C6 154.4(3) . .
C4 Fe1 C6 68.8(2) . .
C11 Fe1 C6 120.1(2) . .
C9 Fe1 C6 127.1(2) . .
C8 Fe1 C6 164.2(2) . .
C10 Fe1 C6 108.6(2) . .
C3 Fe1 C5 68.2(2) . .
C2 Fe1 C5 68.34(19) . .
C7 Fe1 C5 163.1(3) . .
C4 Fe1 C5 40.5(2) . .
C11 Fe1 C5 155.6(3) . .
C9 Fe1 C5 109.8(2) . .
C8 Fe1 C5 127.0(2) . .
C10 Fe1 C5 122.1(3) . .
C6 Fe1 C5 40.82(19) . .
C13 Fe2 C21 123.2(2) . .
C13 Fe2 C20 159.3(3) . .
C21 Fe2 C20 39.7(2) . .
C13 Fe2 C22 106.7(2) . .
C21 Fe2 C22 40.4(2) . .
C20 Fe2 C22 67.7(3) . .
C13 Fe2 C18 121.6(2) . .
C21 Fe2 C18 67.3(3) . .
C20 Fe2 C18 67.9(3) . .
C22 Fe2 C18 39.8(2) . .
C13 Fe2 C17 41.41(16) . .
C21 Fe2 C17 160.6(3) . .
C20 Fe2 C17 158.2(3) . .
C22 Fe2 C17 124.1(2) . .
C18 Fe2 C17 108.4(2) . .
C13 Fe2 C19 157.7(3) . .
C21 Fe2 C19 67.2(3) . .
C20 Fe2 C19 40.6(2) . .
C22 Fe2 C19 67.4(3) . .
C18 Fe2 C19 40.2(2) . .
C17 Fe2 C19 122.7(2) . .
C13 Fe2 C14 41.04(17) . .
C21 Fe2 C14 106.7(2) . .
C20 Fe2 C14 123.1(3) . .
C22 Fe2 C14 120.7(2) . .
C18 Fe2 C14 156.4(2) . .
C17 Fe2 C14 69.2(2) . .
C19 Fe2 C14 160.7(2) . .
C13 Fe2 C15 68.66(19) . .
C21 Fe2 C15 121.9(3) . .
C20 Fe2 C15 108.2(3) . .
C22 Fe2 C15 156.9(3) . .
C18 Fe2 C15 161.8(3) . .
C17 Fe2 C15 68.2(2) . .
C19 Fe2 C15 125.3(2) . .
C14 Fe2 C15 40.95(18) . .
C13 Fe2 C16 68.45(18) . .
C21 Fe2 C16 157.4(3) . .
C20 Fe2 C16 123.2(3) . .
C22 Fe2 C16 161.2(3) . .
C18 Fe2 C16 125.9(2) . .
C17 Fe2 C16 40.31(17) . .
C19 Fe2 C16 109.8(2) . .
C14 Fe2 C16 68.4(2) . .
C15 Fe2 C16 40.10(19) . .
C33A Fe3 C31A 70.2(7) . .
C33A Fe3 C32A 43.9(8) . .
C31A Fe3 C32A 42.7(6) . .
C33A Fe3 C24 132.2(6) . .
C31A Fe3 C24 144.6(5) . .
C32A Fe3 C24 172.7(6) . .
C33A Fe3 C30A 70.1(6) . .
C31A Fe3 C30A 41.4(4) . .
C32A Fe3 C30A 72.6(5) . .
C24 Fe3 C30A 113.0(3) . .
C33A Fe3 C28 113.8(6) . .
C31A Fe3 C28 167.7(5) . .
C32A Fe3 C28 131.8(5) . .
C24 Fe3 C28 41.39(19) . .
C30A Fe3 C28 150.5(3) . .
C33A Fe3 C25 166.3(6) . .
C31A Fe3 C25 110.2(6) . .
C32A Fe3 C25 144.8(8) . .
C24 Fe3 C25 40.7(2) . .
C30A Fe3 C25 100.8(3) . .
C28 Fe3 C25 68.9(3) . .
C33A Fe3 C26 152.5(6) . .
C31A Fe3 C26 102.3(6) . .
C32A Fe3 C26 112.6(8) . .
C24 Fe3 C26 69.0(2) . .
C30A Fe3 C26 122.4(4) . .
C28 Fe3 C26 68.6(3) . .
C25 Fe3 C26 41.2(2) . .
C33A Fe3 C29A 42.5(6) . .
C31A Fe3 C29A 70.4(5) . .
C32A Fe3 C29A 74.1(7) . .
C24 Fe3 C29A 106.7(3) . .
C30A Fe3 C29A 41.41(14) . .
C28 Fe3 C29A 120.7(3) . .
C25 Fe3 C29A 124.1(3) . .
C26 Fe3 C29A 161.6(4) . .
C33A Fe3 C27 122.8(6) . .
C31A Fe3 C27 127.4(5) . .
C32A Fe3 C27 107.7(6) . .
C24 Fe3 C27 68.6(2) . .
C30A Fe3 C27 162.4(3) . .
C28 Fe3 C27 40.3(2) . .
C25 Fe3 C27 68.5(3) . .
C26 Fe3 C27 40.5(3) . .
C29A Fe3 C27 156.2(3) . .
C24 Fe3 C29B 106.4(4) . .
C28 Fe3 C29B 124.3(4) . .
C25 Fe3 C29B 120.3(5) . .
C26 Fe3 C29B 156.3(5) . .
C27 Fe3 C29B 161.4(5) . .
C24 Fe3 C30B 130.5(3) . .
C28 Fe3 C30B 162.6(3) . .
C25 Fe3 C30B 115.5(3) . .
C26 Fe3 C30B 126.5(4) . .
C27 Fe3 C30B 156.7(3) . .
C29B Fe3 C30B 38.4(4) . .
O11 Ti1 O1 100.26(13) . .
O11 Ti1 O3 104.34(13) . 3_676
O1 Ti1 O3 100.77(12) . 3_676
O11 Ti1 O9 92.89(13) . .
O1 Ti1 O9 90.67(12) . .
O3 Ti1 O9 157.10(12) 3_676 .
O11 Ti1 O5 92.20(14) . 3_676
O1 Ti1 O5 163.73(11) . 3_676
O3 Ti1 O5 86.05(12) 3_676 3_676
O9 Ti1 O5 78.19(12) . 3_676
O11 Ti1 O2 177.24(13) . .
O1 Ti1 O2 77.36(10) . .
O3 Ti1 O2 77.60(10) 3_676 .
O9 Ti1 O2 85.77(11) . .
O5 Ti1 O2 89.89(11) 3_676 .
O11 Ti1 Ti3 140.67(11) . .
O1 Ti1 Ti3 42.90(7) . .
O3 Ti1 Ti3 97.45(8) 3_676 .
O9 Ti1 Ti3 77.47(9) . .
O5 Ti1 Ti3 121.96(9) 3_676 .
O2 Ti1 Ti3 36.64(7) . .
O11 Ti1 Ti2 145.73(10) . 3_676
O1 Ti1 Ti2 97.20(8) . 3_676
O3 Ti1 Ti2 43.06(7) 3_676 3_676
O9 Ti1 Ti2 116.24(8) . 3_676
O5 Ti1 Ti2 77.61(9) 3_676 3_676
O2 Ti1 Ti2 36.69(6) . 3_676
Ti3 Ti1 Ti2 67.78(2) . 3_676
O12 Ti2 O1 100.89(14) . .
O12 Ti2 O2 99.09(12) . 3_676
O1 Ti2 O2 102.35(12) . 3_676
O12 Ti2 O4 96.44(14) . .
O1 Ti2 O4 156.69(11) . .
O2 Ti2 O4 90.06(12) 3_676 .
O12 Ti2 O6 93.48(13) . .
O1 Ti2 O6 86.58(12) . .
O2 Ti2 O6 162.83(13) 3_676 .
O4 Ti2 O6 76.87(12) . .
O12 Ti2 O3 175.81(13) . .
O1 Ti2 O3 77.57(11) . .
O2 Ti2 O3 77.54(10) 3_676 .
O4 Ti2 O3 86.12(11) . .
O6 Ti2 O3 90.34(10) . .
O12 Ti2 Ti3 142.69(11) . .
O1 Ti2 Ti3 43.01(8) . .
O2 Ti2 Ti3 98.48(8) 3_676 .
O4 Ti2 Ti3 116.19(8) . .
O6 Ti2 Ti3 77.93(8) . .
O3 Ti2 Ti3 36.84(7) . .
O12 Ti2 Ti1 140.83(10) . 3_676
O1 Ti2 Ti1 98.14(8) . 3_676
O2 Ti2 Ti1 43.12(8) 3_676 3_676
O4 Ti2 Ti1 77.42(8) . 3_676
O6 Ti2 Ti1 121.67(9) . 3_676
O3 Ti2 Ti1 36.56(7) . 3_676
Ti3 Ti2 Ti1 68.34(2) . 3_676
O10 Ti3 O2 101.74(13) . .
O10 Ti3 O3 99.11(14) . .
O2 Ti3 O3 102.42(12) . .
O10 Ti3 O7 92.99(13) . .
O2 Ti3 O7 160.38(12) . .
O3 Ti3 O7 87.77(12) . .
O10 Ti3 O8 94.33(14) . .
O2 Ti3 O8 87.48(12) . .
O3 Ti3 O8 161.23(12) . .
O7 Ti3 O8 78.46(12) . .
O10 Ti3 O1 176.63(13) . .
O2 Ti3 O1 77.77(10) . .
O3 Ti3 O1 77.80(10) . .
O7 Ti3 O1 88.27(10) . .
O8 Ti3 O1 88.98(11) . .
O10 Ti3 Ti2 140.76(12) . .
O2 Ti3 Ti2 98.61(8) . .
O3 Ti3 Ti2 43.42(8) . .
O7 Ti3 Ti2 77.18(8) . .
O8 Ti3 Ti2 119.88(9) . .
O1 Ti3 Ti2 36.66(7) . .
O10 Ti3 Ti1 143.74(12) . .
O2 Ti3 Ti1 43.31(8) . .
O3 Ti3 Ti1 98.47(8) . .
O7 Ti3 Ti1 119.17(8) . .
O8 Ti3 Ti1 77.69(9) . .
O1 Ti3 Ti1 36.66(7) . .
Ti2 Ti3 Ti1 68.33(2) . .
Ti2 O1 Ti1 135.41(14) . .
Ti2 O1 Ti3 100.34(12) . .
Ti1 O1 Ti3 100.44(11) . .
Ti3 O2 Ti2 133.64(16) . 3_676
Ti3 O2 Ti1 100.05(11) . .
Ti2 O2 Ti1 100.19(11) 3_676 .
C1 O4 Ti2 129.3(3) . .
C1 O5 Ti1 128.7(3) . 3_676
C12 O6 Ti2 128.5(3) . .
C12 O7 Ti3 130.0(3) . .
C23 O8 Ti3 128.9(3) . .
C23 O9 Ti1 129.6(3) . .
C34B O10 Ti3 150.8(5) . .
C34A O10 Ti3 162.9(9) . .
C37A O11 Ti1 147.8(4) . .
C37B O11 Ti1 156.5(6) . .
C40A O12 Ti2 152.7(8) . .
C40B O12 Ti2 162.8(6) . .
O5 C1 O4 124.1(4) . .
O5 C1 C2 118.8(4) . .
O4 C1 C2 117.1(4) . .
C3 C2 C6 108.2(4) . .
C3 C2 C1 125.6(4) . .
C6 C2 C1 125.9(4) . .
C3 C2 Fe1 69.4(3) . .
C6 C2 Fe1 70.1(2) . .
C1 C2 Fe1 121.3(3) . .
C2 C3 C4 108.3(5) . .
C2 C3 Fe1 69.8(3) . .
C4 C3 Fe1 69.8(3) . .
C2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
Fe1 C3 H3 126.1 . .
C5 C4 C3 107.8(5) . .
C5 C4 Fe1 70.3(3) . .
C3 C4 Fe1 69.3(3) . .
C5 C4 H4 126.1 . .
C3 C4 H4 126.1 . .
Fe1 C4 H4 125.8 . .
C4 C5 C6 108.5(5) . .
C4 C5 Fe1 69.2(3) . .
C6 C5 Fe1 69.5(3) . .
C4 C5 H5 125.8 . .
C6 C5 H5 125.8 . .
Fe1 C5 H5 127.1 . .
C2 C6 C5 107.3(5) . .
C2 C6 Fe1 69.2(3) . .
C5 C6 Fe1 69.7(3) . .
C2 C6 H6 126.4 . .
C5 C6 H6 126.4 . .
Fe1 C6 H6 126.3 . .
C8 C7 C11 108.6(6) . .
C8 C7 Fe1 70.2(3) . .
C11 C7 Fe1 70.0(3) . .
C8 C7 H7 125.7 . .
C11 C7 H7 125.7 . .
Fe1 C7 H7 125.8 . .
C7 C8 C9 107.6(5) . .
C7 C8 Fe1 69.9(3) . .
C9 C8 Fe1 69.9(3) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
Fe1 C8 H8 125.6 . .
C8 C9 C10 108.0(5) . .
C8 C9 Fe1 70.0(3) . .
C10 C9 Fe1 69.9(3) . .
C8 C9 H9 126.0 . .
C10 C9 H9 126.0 . .
Fe1 C9 H9 125.7 . .
C11 C10 C9 108.1(5) . .
C11 C10 Fe1 70.0(3) . .
C9 C10 Fe1 69.8(3) . .
C11 C10 H10 126.0 . .
C9 C10 H10 126.0 . .
Fe1 C10 H10 125.9 . .
C10 C11 C7 107.7(5) . .
C10 C11 Fe1 70.2(3) . .
C7 C11 Fe1 69.8(3) . .
C10 C11 H11 126.1 . .
C7 C11 H11 126.1 . .
Fe1 C11 H11 125.5 . .
O7 C12 O6 125.1(4) . .
O7 C12 C13 118.0(4) . .
O6 C12 C13 116.9(4) . .
C14 C13 C17 108.2(4) . .
C14 C13 C12 126.4(4) . .
C17 C13 C12 125.0(4) . .
C14 C13 Fe2 70.3(3) . .
C17 C13 Fe2 69.9(2) . .
C12 C13 Fe2 120.2(3) . .
C13 C14 C15 107.1(4) . .
C13 C14 Fe2 68.7(3) . .
C15 C14 Fe2 70.0(3) . .
C13 C14 H14 126.4 . .
C15 C14 H14 126.4 . .
Fe2 C14 H14 126.4 . .
C16 C15 C14 108.2(4) . .
C16 C15 Fe2 69.9(3) . .
C14 C15 Fe2 69.1(3) . .
C16 C15 H15 125.9 . .
C14 C15 H15 125.9 . .
Fe2 C15 H15 126.7 . .
C15 C16 C17 109.1(4) . .
C15 C16 Fe2 69.9(3) . .
C17 C16 Fe2 69.2(3) . .
C15 C16 H16 125.5 . .
C17 C16 H16 125.5 . .
Fe2 C16 H16 127.0 . .
C16 C17 C13 107.4(4) . .
C16 C17 Fe2 70.5(3) . .
C13 C17 Fe2 68.7(2) . .
C16 C17 H17 126.3 . .
C13 C17 H17 126.3 . .
Fe2 C17 H17 126.1 . .
C22 C18 C19 108.3(6) . .
C22 C18 Fe2 70.0(4) . .
C19 C18 Fe2 70.0(4) . .
C22 C18 H18 125.8 . .
C19 C18 H18 125.8 . .
Fe2 C18 H18 125.7 . .
C18 C19 C20 107.7(6) . .
C18 C19 Fe2 69.8(3) . .
C20 C19 Fe2 69.5(3) . .
C18 C19 H19 126.1 . .
C20 C19 H19 126.1 . .
Fe2 C19 H19 126.1 . .
C21 C20 C19 107.5(6) . .
C21 C20 Fe2 70.0(3) . .
C19 C20 Fe2 69.9(3) . .
C21 C20 H20 126.3 . .
C19 C20 H20 126.3 . .
Fe2 C20 H20 125.4 . .
C20 C21 C22 108.9(6) . .
C20 C21 Fe2 70.3(4) . .
C22 C21 Fe2 70.0(3) . .
C20 C21 H21 125.5 . .
C22 C21 H21 125.5 . .
Fe2 C21 H21 125.8 . .
C18 C22 C21 107.6(6) . .
C18 C22 Fe2 70.1(4) . .
C21 C22 Fe2 69.6(4) . .
C18 C22 H22 126.2 . .
C21 C22 H22 126.2 . .
Fe2 C22 H22 125.7 . .
O8 C23 O9 125.0(4) . .
O8 C23 C24 118.6(4) . .
O9 C23 C24 116.4(5) . .
C25 C24 C28 108.1(5) . .
C25 C24 C23 125.9(5) . .
C28 C24 C23 125.3(5) . .
C25 C24 Fe3 70.3(3) . .
C28 C24 Fe3 69.9(3) . .
C23 C24 Fe3 118.0(3) . .
C24 C25 C26 108.1(6) . .
C24 C25 Fe3 69.0(3) . .
C26 C25 Fe3 69.9(4) . .
C24 C25 H25 126.0 . .
C26 C25 H25 126.0 . .
Fe3 C25 H25 126.6 . .
C27 C26 C25 107.3(6) . .
C27 C26 Fe3 70.0(4) . .
C25 C26 Fe3 68.9(3) . .
C27 C26 H26 126.4 . .
C25 C26 H26 126.4 . .
Fe3 C26 H26 126.4 . .
C28 C27 C26 108.7(6) . .
C28 C27 Fe3 69.0(3) . .
C26 C27 Fe3 69.5(4) . .
C28 C27 H27 125.7 . .
C26 C27 H27 125.7 . .
Fe3 C27 H27 127.4 . .
C27 C28 C24 107.8(6) . .
C27 C28 Fe3 70.7(3) . .
C24 C28 Fe3 68.8(3) . .
C27 C28 H28 126.1 . .
C24 C28 H28 126.1 . .
Fe3 C28 H28 126.1 . .
C30A C29A C33A 104.7(9) . .
C30A C29A Fe3 68.2(3) . .
C33A C29A Fe3 66.0(8) . .
C30A C29A H29A 127.7 . .
C33A C29A H29A 127.7 . .
Fe3 C29A H29A 129.6 . .
C31A C30A C29A 109.4(9) . .
C31A C30A Fe3 68.3(6) . .
C29A C30A Fe3 70.4(3) . .
C31A C30A H30A 125.3 . .
C29A C30A H30A 125.3 . .
Fe3 C30A H30A 127.6 . .
C30A C31A C32A 111.9(15) . .
C30A C31A Fe3 70.3(7) . .
C32A C31A Fe3 68.8(9) . .
C30A C31A H31A 124.1 . .
C32A C31A H31A 124.1 . .
Fe3 C31A H31A 128.6 . .
C31A C32A C33A 102.1(15) . .
C31A C32A Fe3 68.6(9) . .
C33A C32A Fe3 67.3(10) . .
C31A C32A H32A 129.0 . .
C33A C32A H32A 129.0 . .
Fe3 C32A H32A 126.7 . .
C29A C33A C32A 111.9(16) . .
C29A C33A Fe3 71.6(8) . .
C32A C33A Fe3 68.9(11) . .
C29A C33A H33A 124.1 . .
C32A C33A H33A 124.1 . .
Fe3 C33A H33A 127.2 . .
C30B C29B C33B 107.3(13) . .
C30B C29B Fe3 71.2(7) . .
C33B C29B Fe3 71.8(8) . .
C30B C29B H29B 126.4 . .
C33B C29B H29B 126.4 . .
Fe3 C29B H29B 122.3 . .
C29B C30B C31B 109.3(12) . .
C29B C30B Fe3 70.3(7) . .
C31B C30B Fe3 71.2(7) . .
C29B C30B H30B 125.4 . .
C31B C30B H30B 125.4 . .
Fe3 C30B H30B 124.7 . .
C32B C31B C30B 109.8(15) . .
C32B C31B Fe3 72.1(8) . .
C30B C31B Fe3 70.3(7) . .
C32B C31B H31B 125.1 . .
C30B C31B H31B 125.1 . .
Fe3 C31B H31B 124.1 . .
C31B C32B C33B 105.6(13) . .
C31B C32B Fe3 69.9(9) . .
C33B C32B Fe3 69.6(8) . .
C31B C32B H32B 127.2 . .
C33B C32B H32B 127.2 . .
Fe3 C32B H32B 124.9 . .
C29B C33B C32B 108.0(13) . .
C29B C33B Fe3 69.1(8) . .
C32B C33B Fe3 70.7(8) . .
C29B C33B H33B 126.0 . .
C32B C33B H33B 126.0 . .
Fe3 C33B H33B 125.8 . .
O10 C34A C35A 105.0(13) . .
O10 C34A C36A 102.2(16) . .
C35A C34A C36A 113.7(15) . .
O10 C34A H34A 111.8 . .
C35A C34A H34A 111.8 . .
C36A C34A H34A 111.8 . .
C34A C35A H35A 109.5 . .
C34A C35A H35B 109.5 . .
H35A C35A H35B 109.5 . .
C34A C35A H35C 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
C34A C36A H36A 109.5 . .
C34A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C34A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C36B C34B O10 123.0(9) . .
C36B C34B C35B 123.6(9) . .
O10 C34B C35B 112.9(8) . .
C36B C34B H34B 92.4 . .
O10 C34B H34B 92.4 . .
C35B C34B H34B 92.4 . .
C34B C35B H35D 109.5 . .
C34B C35B H35E 109.5 . .
H35D C35B H35E 109.5 . .
C34B C35B H35F 109.5 . .
H35D C35B H35F 109.5 . .
H35E C35B H35F 109.5 . .
C34B C36B H36D 107.8 . .
C34B C36B H36E 110.3 . .
H36D C36B H36E 109.5 . .
C34B C36B H36F 110.4 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
O11 C37A C38A 118.9(3) . .
O11 C37A C39A 115.2(6) . .
C38A C37A C39A 122.3(5) . .
O11 C37A H37A 96.3 . .
C38A C37A H37A 96.3 . .
C39A C37A H37A 96.3 . .
C37A C38A H38A 109.5 . .
C37A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
C37A C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C37A C39A H39A 109.5 . .
C37A C39A H39B 109.5 . .
H39A C39A H39B 109.5 . .
C37A C39A H39C 109.5 . .
H39A C39A H39C 109.5 . .
H39B C39A H39C 109.5 . .
C39B C37B O11 108.0(10) . .
C39B C37B C38B 117.0(13) . .
O11 C37B C38B 100.6(12) . .
C39B C37B H37B 110.3 . .
O11 C37B H37B 110.3 . .
C38B C37B H37B 110.3 . .
C37B C38B H38D 109.5 . .
C37B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C37B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C37B C39B H39D 109.5 . .
C37B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C37B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C41A C40A O12 115.1(14) . .
C41A C40A C42A 120.8(14) . .
O12 C40A C42A 101.9(12) . .
C41A C40A H40A 106.0 . .
O12 C40A H40A 106.0 . .
C42A C40A H40A 106.0 . .
C40A C41A H41A 109.5 . .
C40A C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
C40A C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
C40A C42A H42A 109.5 . .
C40A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
C40A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
O12 C40B C42B 110.8(10) . .
O12 C40B C41B 104.7(8) . .
C42B C40B C41B 113.5(11) . .
O12 C40B H40B 109.2 . .
C42B C40B H40B 109.2 . .
C41B C40B H40B 109.2 . .
C40B C41B H41D 109.5 . .
C40B C41B H41E 109.5 . .
H41D C41B H41E 109.5 . .
C40B C41B H41F 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
C40B C42B H42D 109.5 . .
C40B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C40B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
Ti3 O3 Ti1 135.45(15) . 3_676
Ti3 O3 Ti2 99.73(11) . .
Ti1 O3 Ti2 100.37(11) 3_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C3 2.031(4) .
Fe1 C2 2.036(4) .
Fe1 C7 2.036(5) .
Fe1 C4 2.037(5) .
Fe1 C11 2.039(5) .
Fe1 C9 2.039(5) .
Fe1 C8 2.040(5) .
Fe1 C10 2.041(5) .
Fe1 C6 2.048(5) .
Fe1 C5 2.051(5) .
Fe2 C13 2.016(4) .
Fe2 C21 2.023(6) .
Fe2 C20 2.027(6) .
Fe2 C22 2.029(6) .
Fe2 C18 2.030(6) .
Fe2 C17 2.031(4) .
Fe2 C19 2.032(6) .
Fe2 C14 2.036(5) .
Fe2 C15 2.048(5) .
Fe2 C16 2.048(5) .
Fe3 C33A 1.963(19) .
Fe3 C31A 1.982(14) .
Fe3 C32A 1.985(19) .
Fe3 C24 2.006(5) .
Fe3 C30A 2.009(7) .
Fe3 C28 2.021(5) .
Fe3 C25 2.022(6) .
Fe3 C26 2.036(7) .
Fe3 C29A 2.039(8) .
Fe3 C27 2.042(6) .
Fe3 C29B 2.071(12) .
Fe3 C30B 2.082(7) .
Ti1 O11 1.763(3) .
Ti1 O1 1.898(3) .
Ti1 O3 1.899(3) 3_676
Ti1 O9 2.047(3) .
Ti1 O5 2.082(3) 3_676
Ti1 O2 2.178(3) .
Ti1 Ti3 3.1261(11) .
Ti1 Ti2 3.1358(10) 3_676
Ti2 O12 1.754(3) .
Ti2 O1 1.894(3) .
Ti2 O2 1.903(2) 3_676
Ti2 O4 2.059(3) .
Ti2 O6 2.075(3) .
Ti2 O3 2.177(2) .
Ti2 Ti3 3.1210(10) .
Ti2 Ti1 3.1357(10) 3_676
Ti3 O10 1.764(3) .
Ti3 O2 1.895(3) .
Ti3 O3 1.899(3) .
Ti3 O7 2.060(3) .
Ti3 O8 2.063(3) .
Ti3 O1 2.164(3) .
O2 Ti2 1.903(2) 3_676
O4 C1 1.274(5) .
O5 C1 1.265(5) .
O5 Ti1 2.082(3) 3_676
O6 C12 1.265(5) .
O7 C12 1.262(5) .
O8 C23 1.257(6) .
O9 C23 1.271(5) .
O10 C34B 1.384(9) .
O10 C34A 1.424(16) .
O11 C37A 1.390(6) .
O11 C37B 1.458(13) .
O12 C40A 1.417(13) .
O12 C40B 1.417(10) .
C1 C2 1.468(6) .
C2 C3 1.418(6) .
C2 C6 1.422(6) .
C3 C4 1.419(7) .
C3 H3 0.9300 .
C4 C5 1.415(8) .
C4 H4 0.9300 .
C5 C6 1.429(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.393(8) .
C7 C11 1.402(8) .
C7 H7 0.9300 .
C8 C9 1.401(7) .
C8 H8 0.9300 .
C9 C10 1.405(8) .
C9 H9 0.9300 .
C10 C11 1.391(8) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.480(6) .
C13 C14 1.420(6) .
C13 C17 1.431(6) .
C14 C15 1.429(6) .
C14 H14 0.9300 .
C15 C16 1.404(7) .
C15 H15 0.9300 .
C16 C17 1.406(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C22 1.383(8) .
C18 C19 1.397(8) .
C18 H18 0.9300 .
C19 C20 1.407(8) .
C19 H19 0.9300 .
C20 C21 1.377(8) .
C20 H20 0.9300 .
C21 C22 1.400(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.483(6) .
C24 C25 1.402(8) .
C24 C28 1.423(7) .
C25 C26 1.427(8) .
C25 H25 0.9300 .
C26 C27 1.412(9) .
C26 H26 0.9300 .
C27 C28 1.401(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29A C30A 1.432(2) .
C29A C33A 1.45(2) .
C29A H29A 0.9300 .
C30A C31A 1.410(14) .
C30A H30A 0.9300 .
C31A C32A 1.44(2) .
C31A H31A 0.9300 .
C32A C33A 1.47(3) .
C32A H32A 0.9300 .
C33A H33A 0.9300 .
C29B C30B 1.366(17) .
C29B C33B 1.40(2) .
C29B H29B 0.9300 .
C30B C31B 1.375(18) .
C30B H30B 0.9300 .
C31B C32B 1.37(2) .
C31B H31B 0.9300 .
C32B C33B 1.434(17) .
C32B H32B 0.9300 .
C33B H33B 0.9300 .
C34A C35A 1.484(17) .
C34A C36A 1.495(17) .
C34A H34A 0.9800 .
C35A H35A 0.9600 .
C35A H35B 0.9600 .
C35A H35C 0.9600 .
C36A H36A 0.9600 .
C36A H36B 0.9600 .
C36A H36C 0.9600 .
C34B C36B 1.342(11) .
C34B C35B 1.503(12) .
C34B H34B 0.9800 .
C35B H35D 0.9600 .
C35B H35E 0.9600 .
C35B H35F 0.9600 .
C36B H36D 0.9599 .
C36B H36E 0.9599 .
C36B H36F 0.9601 .
C37A C38A 1.433(2) .
C37A C39A 1.457(9) .
C37A H37A 0.9800 .
C38A H38A 0.9600 .
C38A H38B 0.9600 .
C38A H38C 0.9600 .
C39A H39A 0.9600 .
C39A H39B 0.9600 .
C39A H39C 0.9600 .
C37B C39B 1.444(14) .
C37B C38B 1.491(15) .
C37B H37B 0.9800 .
C38B H38D 0.9600 .
C38B H38E 0.9600 .
C38B H38F 0.9600 .
C39B H39D 0.9600 .
C39B H39E 0.9600 .
C39B H39F 0.9600 .
C40A C41A 1.365(14) .
C40A C42A 1.531(15) .
C40A H40A 0.9800 .
C41A H41A 0.9600 .
C41A H41B 0.9600 .
C41A H41C 0.9600 .
C42A H42A 0.9600 .
C42A H42B 0.9600 .
C42A H42C 0.9600 .
C40B C42B 1.475(13) .
C40B C41B 1.544(12) .
C40B H40B 0.9800 .
C41B H41D 0.9600 .
C41B H41E 0.9600 .
C41B H41F 0.9600 .
C42B H42D 0.9600 .
C42B H42E 0.9600 .
C42B H42F 0.9600 .
O3 Ti1 1.899(3) 3_676
