# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2
_database_code_depnum_ccdc_archive 'CCDC 1544314'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H84 O24 Ti6'
_chemical_formula_sum            'C84 H84 O24 Ti6'
_chemical_formula_weight         1764.91

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.3081(10)
_cell_length_b                   13.8105(12)
_cell_length_c                   14.5437(11)
_cell_angle_alpha                63.018(8)
_cell_angle_beta                 66.477(7)
_cell_angle_gamma                62.871(8)
_cell_volume                     2056.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      3.2840
_cell_measurement_theta_max      21.1080

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_reflns_number            14685
_diffrn_reflns_av_unetI/netI     0.1450
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.758
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7251
_reflns_number_gt                4109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.7410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7251
_refine_ls_number_parameters     560
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

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
Ti1 Ti 0.84227(8) 0.65942(8) 0.53807(9) 0.0361(3) Uani 1 1 d . . . . .
Ti2 Ti 1.06356(8) 0.42822(8) 0.65359(9) 0.0365(3) Uani 1 1 d . . . . .
Ti3 Ti 0.86810(8) 0.40038(8) 0.61165(8) 0.0337(3) Uani 1 1 d . . . . .
O1 O 0.9089(3) 0.5193(3) 0.6387(3) 0.0318(9) Uani 1 1 d . . . . .
O2 O 1.0315(3) 0.3357(3) 0.5857(3) 0.0300(9) Uani 1 1 d . . . . .
O3 O 0.8461(3) 0.5341(3) 0.4868(3) 0.0299(9) Uani 1 1 d . . . . .
O4 O 0.9914(3) 0.3296(3) 0.7999(3) 0.0440(10) Uani 1 1 d . . . . .
O5 O 0.8622(3) 0.2970(3) 0.7679(3) 0.0406(10) Uani 1 1 d . . . . .
O6 O 0.6985(3) 0.4737(3) 0.6858(3) 0.0420(11) Uani 1 1 d . . . . .
O7 O 0.6819(3) 0.6574(3) 0.6388(3) 0.0457(11) Uani 1 1 d . . . . .
O8 O 0.7936(3) 0.7134(3) 0.3067(3) 0.0444(11) Uani 1 1 d . . . . .
O9 O 0.7291(3) 0.7808(3) 0.4403(3) 0.0470(11) Uani 1 1 d . . . . .
O10 O 0.8271(3) 0.3189(3) 0.5778(3) 0.0406(10) Uani 1 1 d D . . . .
O11 O 0.8504(3) 0.7655(3) 0.5684(3) 0.0488(11) Uani 1 1 d . . . . .
O12 O 1.0828(3) 0.5083(3) 0.7071(3) 0.0477(11) Uani 1 1 d . . . . .
C1 C 0.9196(5) 0.2795(5) 0.8288(5) 0.0382(15) Uani 1 1 d . . . . .
C2 C 0.9003(5) 0.1949(5) 0.9386(5) 0.0396(16) Uani 1 1 d . . . . .
C3 C 0.8106(5) 0.1554(5) 0.9694(5) 0.0482(17) Uani 1 1 d . . . . .
H3 H 0.7646 0.1833 0.9226 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7860(6) 0.0740(6) 1.0697(6) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.7237 0.0495 1.0891 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8529(6) 0.0313(6) 1.1379(5) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.8367 -0.0233 1.2041 0.076 Uiso 1 1 calc R U . . .
C6 C 0.9467(6) 0.0684(5) 1.1104(5) 0.0523(18) Uani 1 1 d . . . . .
C7 C 1.0163(7) 0.0221(6) 1.1828(6) 0.070(2) Uani 1 1 d . . . . .
H7 H 1.0001 -0.0332 1.2484 0.083 Uiso 1 1 calc R U . . .
C8 C 1.1057(7) 0.0574(7) 1.1577(6) 0.080(2) Uani 1 1 d . . . . .
H8 H 1.1501 0.0269 1.2065 0.096 Uiso 1 1 calc R U . . .
C9 C 1.1326(7) 0.1386(7) 1.0601(7) 0.083(3) Uani 1 1 d . . . . .
H9 H 1.1945 0.1624 1.0439 0.100 Uiso 1 1 calc R U . . .
C10 C 1.0686(6) 0.1840(6) 0.9874(6) 0.0590(19) Uani 1 1 d . . . . .
H10 H 1.0892 0.2368 0.9215 0.071 Uiso 1 1 calc R U . . .
C11 C 0.9726(5) 0.1528(5) 1.0100(5) 0.0434(16) Uani 1 1 d . . . . .
C12 C 0.6410(5) 0.5752(5) 0.6853(5) 0.0391(15) Uani 1 1 d . . . . .
C13 C 0.5150(4) 0.6043(5) 0.7434(5) 0.0412(16) Uani 1 1 d . . . . .
C14 C 0.4416(5) 0.7088(5) 0.6935(6) 0.0581(19) Uani 1 1 d . . . . .
H14 H 0.4712 0.7573 0.6287 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3214(5) 0.7421(6) 0.7410(7) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.2710 0.8101 0.7051 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2794(5) 0.6764(6) 0.8374(6) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.2004 0.7020 0.8691 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3506(5) 0.5705(5) 0.8918(5) 0.0453(17) Uani 1 1 d . . . . .
C18 C 0.3076(5) 0.5029(6) 0.9947(6) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.2290 0.5297 1.0270 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3761(6) 0.4000(6) 1.0493(6) 0.063(2) Uani 1 1 d . . . . .
H19 H 0.3451 0.3556 1.1164 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4967(6) 0.3628(6) 0.9999(6) 0.0586(19) Uani 1 1 d . . . . .
H20 H 0.5458 0.2943 1.0367 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5415(5) 0.4242(5) 0.9016(5) 0.0477(17) Uani 1 1 d . . . . .
H21 H 0.6203 0.3958 0.8709 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4716(4) 0.5309(5) 0.8438(5) 0.0398(15) Uani 1 1 d . . . . .
C23 C 0.7209(5) 0.7823(5) 0.3562(5) 0.0419(16) Uani 1 1 d . . . . .
C24 C 0.6199(5) 0.8756(5) 0.3097(5) 0.0489(18) Uani 1 1 d . . . . .
C25 C 0.5742(5) 0.9748(5) 0.3313(6) 0.070(2) Uani 1 1 d . . . . .
H25 H 0.6027 0.9808 0.3768 0.084 Uiso 1 1 calc R U . . .
C26 C 0.4828(7) 1.0711(6) 0.2859(8) 0.098(3) Uani 1 1 d . . . . .
H26 H 0.4518 1.1392 0.3010 0.117 Uiso 1 1 calc R U . . .
C27 C 0.4428(7) 1.0597(8) 0.2194(8) 0.096(3) Uani 1 1 d . . . . .
H27 H 0.3850 1.1221 0.1878 0.116 Uiso 1 1 calc R U . . .
C28 C 0.4847(6) 0.9598(8) 0.1980(6) 0.077(3) Uani 1 1 d . . . . .
C29 C 0.4371(7) 0.9480(9) 0.1332(8) 0.101(3) Uani 1 1 d . . . . .
H29 H 0.3791 1.0109 0.1023 0.121 Uiso 1 1 calc R U . . .
C30 C 0.4735(9) 0.8486(11) 0.1157(8) 0.124(4) Uani 1 1 d . . . . .
H30 H 0.4409 0.8440 0.0725 0.148 Uiso 1 1 calc R U . . .
C31 C 0.5596(7) 0.7523(9) 0.1613(8) 0.112(3) Uani 1 1 d . . . . .
H31 H 0.5826 0.6827 0.1510 0.134 Uiso 1 1 calc R U . . .
C32 C 0.6096(6) 0.7614(7) 0.2214(7) 0.084(3) Uani 1 1 d . . . . .
H32 H 0.6695 0.6976 0.2488 0.101 Uiso 1 1 calc R U . . .
C33 C 0.5752(5) 0.8621(6) 0.2438(6) 0.058(2) Uani 1 1 d . . . . .
C34 C 0.7417(7) 0.3084(5) 0.5561(8) 0.125(3) Uani 1 1 d D U . . .
H34A H 0.7920 0.3049 0.4860 0.150 Uiso 0.71(2) 1 d R U P A 1
C35A C 0.7431(13) 0.1925(7) 0.5860(15) 0.118(5) Uani 0.71(2) 1 d D U P A 1
H35A H 0.8116 0.1520 0.5438 0.177 Uiso 0.71(2) 1 calc R U P A 1
H35B H 0.6752 0.1962 0.5742 0.177 Uiso 0.71(2) 1 calc R U P A 1
H35C H 0.7433 0.1525 0.6599 0.177 Uiso 0.71(2) 1 calc R U P A 1
C36A C 0.6577(11) 0.4141(8) 0.5064(15) 0.126(6) Uani 0.71(2) 1 d D U P A 1
H36A H 0.5922 0.4392 0.5604 0.189 Uiso 0.71(2) 1 calc R U P A 1
H36B H 0.6321 0.4005 0.4617 0.189 Uiso 0.71(2) 1 calc R U P A 1
H36C H 0.6933 0.4727 0.4643 0.189 Uiso 0.71(2) 1 calc R U P A 1
H34B H 0.7984 0.2554 0.5121 0.151 Uiso 0.29(2) 1 d R U P A 2
C35B C 0.682(2) 0.232(2) 0.6432(17) 0.128(9) Uani 0.29(2) 1 d D U P A 2
H35D H 0.7338 0.1726 0.6877 0.192 Uiso 0.29(2) 1 calc R U P A 2
H35E H 0.6579 0.1969 0.6154 0.192 Uiso 0.29(2) 1 calc R U P A 2
H35F H 0.6151 0.2749 0.6844 0.192 Uiso 0.29(2) 1 calc R U P A 2
C36B C 0.693(2) 0.402(2) 0.468(2) 0.127(10) Uani 0.29(2) 1 d D U P A 2
H36D H 0.6754 0.4742 0.4749 0.190 Uiso 0.29(2) 1 calc R U P A 2
H36E H 0.6238 0.3953 0.4701 0.190 Uiso 0.29(2) 1 calc R U P A 2
H36F H 0.7492 0.3968 0.4024 0.190 Uiso 0.29(2) 1 calc R U P A 2
C37 C 0.8823(8) 0.8663(6) 0.5259(7) 0.136(3) Uani 1 1 d D U . . .
H37A H 0.9497 0.8488 0.4677 0.163 Uiso 0.22(3) 1 d R U P B 1
C38A C 0.790(3) 0.948(2) 0.472(3) 0.136(3) Uani 0.22(3) 1 d D U P B 1
H38A H 0.7114 0.9473 0.5078 0.204 Uiso 0.22(3) 1 d R U P B 1
H38B H 0.8134 0.9324 0.4072 0.204 Uiso 0.22(3) 1 d R U P B 1
H38C H 0.7924 1.0220 0.4567 0.204 Uiso 0.22(3) 1 d R U P B 1
C39A C 0.918(3) 0.912(2) 0.576(2) 0.138(3) Uani 0.22(3) 1 d D U P B 1
H39A H 0.9981 0.8648 0.5716 0.208 Uiso 0.22(3) 1 d R U P B 1
H39B H 0.8776 0.9053 0.6487 0.208 Uiso 0.22(3) 1 d R U P B 1
H39C H 0.9117 0.9908 0.5349 0.208 Uiso 0.22(3) 1 d R U P B 1
H37B H 0.9468 0.8672 0.4657 0.166 Uiso 0.78(3) 1 d R U P B 2
C38B C 0.7989(12) 0.9698(9) 0.4729(12) 0.136(3) Uani 0.78(3) 1 d D U P B 2
H38D H 0.7226 0.9790 0.5199 0.204 Uiso 0.78(3) 1 calc R U P B 2
H38E H 0.7992 0.9633 0.4098 0.204 Uiso 0.78(3) 1 calc R U P B 2
H38F H 0.8198 1.0356 0.4540 0.204 Uiso 0.78(3) 1 calc R U P B 2
C39B C 0.9129(12) 0.8734(13) 0.6072(11) 0.139(3) Uani 0.78(3) 1 d D U P B 2
H39D H 0.9402 0.9374 0.5777 0.208 Uiso 0.78(3) 1 calc R U P B 2
H39E H 0.9731 0.8033 0.6328 0.208 Uiso 0.78(3) 1 calc R U P B 2
H39F H 0.8456 0.8842 0.6650 0.208 Uiso 0.78(3) 1 calc R U P B 2
C40 C 1.0612(7) 0.5631(7) 0.7768(7) 0.087(3) Uani 1 1 d . . . . .
H40 H 1.0834 0.6321 0.7316 0.105 Uiso 1 1 calc R U . . .
C41 C 0.9364(8) 0.6070(9) 0.8235(7) 0.129(4) Uani 1 1 d . . . . .
H41A H 0.8962 0.6575 0.7677 0.194 Uiso 1 1 calc R U . . .
H41B H 0.9234 0.6489 0.8672 0.194 Uiso 1 1 calc R U . . .
H41C H 0.9077 0.5436 0.8661 0.194 Uiso 1 1 calc R U . . .
C42 C 1.1372(9) 0.4964(9) 0.8493(8) 0.146(4) Uani 1 1 d . . . . .
H42A H 1.1207 0.4263 0.8957 0.219 Uiso 1 1 calc R U . . .
H42B H 1.1243 0.5406 0.8907 0.219 Uiso 1 1 calc R U . . .
H42C H 1.2168 0.4780 0.8093 0.219 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O11 1.767(4) . ?
Ti1 O1 1.890(3) . ?
Ti1 O2 1.909(3) 2_766 ?
Ti1 O7 2.055(4) . ?
Ti1 O9 2.084(4) . ?
Ti1 O3 2.147(4) . ?
Ti1 Ti2 3.1138(15) 2_766 ?
Ti1 Ti3 3.1241(15) . ?
Ti2 O12 1.759(4) . ?
Ti2 O3 1.879(3) 2_766 ?
Ti2 O1 1.901(3) . ?
Ti2 O8 2.057(3) 2_766 ?
Ti2 O4 2.058(4) . ?
Ti2 O2 2.184(4) . ?
Ti2 Ti3 3.1108(14) . ?
Ti2 Ti1 3.1138(15) 2_766 ?
Ti3 O10 1.756(4) . ?
Ti3 O2 1.883(3) . ?
Ti3 O3 1.919(3) . ?
Ti3 O5 2.056(4) . ?
Ti3 O6 2.060(3) . ?
Ti3 O1 2.172(3) . ?
O2 Ti1 1.909(3) 2_766 ?
O3 Ti2 1.879(3) 2_766 ?
O4 C1 1.259(7) . ?
O5 C1 1.267(7) . ?
O6 C12 1.251(6) . ?
O7 C12 1.271(7) . ?
O8 C23 1.260(7) . ?
O8 Ti2 2.057(3) 2_766 ?
O9 C23 1.261(7) . ?
O10 C34 1.375(8) . ?
O11 C37 1.431(9) . ?
O12 C40 1.396(8) . ?
C1 C2 1.494(8) . ?
C2 C3 1.368(8) . ?
C2 C11 1.443(8) . ?
C3 C4 1.401(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.415(9) . ?
C6 C11 1.425(8) . ?
C7 C8 1.344(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(8) . ?
C10 H10 0.9300 . ?
C12 C13 1.499(7) . ?
C13 C14 1.376(7) . ?
C13 C22 1.419(8) . ?
C14 C15 1.408(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.335(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(8) . ?
C17 C22 1.423(7) . ?
C18 C19 1.362(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.420(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.341(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.412(7) . ?
C21 H21 0.9300 . ?
C23 C24 1.510(8) . ?
C24 C25 1.352(8) . ?
C24 C33 1.422(9) . ?
C25 C26 1.433(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.364(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.423(12) . ?
C28 C33 1.434(9) . ?
C29 C30 1.340(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.366(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.400(10) . ?
C32 H32 0.9300 . ?
C34 C35A 1.4492(10) . ?
C34 C36A 1.4497(11) . ?
C34 C36B 1.4501(11) . ?
C34 C35B 1.4502(11) . ?
C34 H34A 0.9802 . ?
C34 H34B 1.0241 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37 C39B 1.4496(10) . ?
C37 C39A 1.4500(10) . ?
C37 C38B 1.4500(11) . ?
C37 C38A 1.4501(11) . ?
C37 H37A 0.9801 . ?
C37 H37B 0.9507 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9599 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9601 . ?
C39A H39B 0.9599 . ?
C39A H39C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40 C42 1.449(10) . ?
C40 C41 1.464(10) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
O11 Ti1 O1 103.72(17) . . ?
O11 Ti1 O2 95.99(17) . 2_766 ?
O1 Ti1 O2 102.16(14) . 2_766 ?
O11 Ti1 O7 96.28(17) . . ?
O1 Ti1 O7 87.86(15) . . ?
O2 Ti1 O7 161.82(17) 2_766 . ?
O11 Ti1 O9 93.01(17) . . ?
O1 Ti1 O9 158.85(16) . . ?
O2 Ti1 O9 88.64(15) 2_766 . ?
O7 Ti1 O9 77.38(16) . . ?
O11 Ti1 O3 174.15(16) . . ?
O1 Ti1 O3 78.22(14) . . ?
O2 Ti1 O3 78.17(14) 2_766 . ?
O7 Ti1 O3 89.29(15) . . ?
O9 Ti1 O3 86.43(15) . . ?
O11 Ti1 Ti2 137.94(14) . 2_766 ?
O1 Ti1 Ti2 98.13(11) . 2_766 ?
O2 Ti1 Ti2 43.89(11) 2_766 2_766 ?
O7 Ti1 Ti2 120.24(13) . 2_766 ?
O9 Ti1 Ti2 76.99(12) . 2_766 ?
O3 Ti1 Ti2 36.32(9) . 2_766 ?
O11 Ti1 Ti3 146.01(14) . . ?
O1 Ti1 Ti3 43.15(11) . . ?
O2 Ti1 Ti3 98.63(10) 2_766 . ?
O7 Ti1 Ti3 78.23(11) . . ?
O9 Ti1 Ti3 117.76(12) . . ?
O3 Ti1 Ti3 37.19(9) . . ?
Ti2 Ti1 Ti3 68.07(3) 2_766 . ?
O12 Ti2 O3 102.51(18) . 2_766 ?
O12 Ti2 O1 98.98(16) . . ?
O3 Ti2 O1 103.27(15) 2_766 . ?
O12 Ti2 O8 93.91(17) . 2_766 ?
O3 Ti2 O8 87.89(15) 2_766 2_766 ?
O1 Ti2 O8 160.60(16) . 2_766 ?
O12 Ti2 O4 93.70(18) . . ?
O3 Ti2 O4 159.11(15) 2_766 . ?
O1 Ti2 O4 86.86(15) . . ?
O8 Ti2 O4 77.85(15) 2_766 . ?
O12 Ti2 O2 177.12(15) . . ?
O3 Ti2 O2 77.86(14) 2_766 . ?
O1 Ti2 O2 78.18(13) . . ?
O8 Ti2 O2 88.95(14) 2_766 . ?
O4 Ti2 O2 86.61(15) . . ?
O12 Ti2 Ti3 140.72(13) . . ?
O3 Ti2 Ti3 98.55(11) 2_766 . ?
O1 Ti2 Ti3 43.53(10) . . ?
O8 Ti2 Ti3 119.80(12) 2_766 . ?
O4 Ti2 Ti3 76.10(12) . . ?
O2 Ti2 Ti3 36.66(8) . . ?
O12 Ti2 Ti1 143.79(14) . 2_766 ?
O3 Ti2 Ti1 42.59(11) 2_766 2_766 ?
O1 Ti2 Ti1 99.08(11) . 2_766 ?
O8 Ti2 Ti1 78.28(12) 2_766 2_766 ?
O4 Ti2 Ti1 118.39(12) . 2_766 ?
O2 Ti2 Ti1 37.30(9) . 2_766 ?
Ti3 Ti2 Ti1 68.62(4) . 2_766 ?
O10 Ti3 O2 104.72(15) . . ?
O10 Ti3 O3 96.26(16) . . ?
O2 Ti3 O3 102.16(14) . . ?
O10 Ti3 O5 96.29(17) . . ?
O2 Ti3 O5 87.51(15) . . ?
O3 Ti3 O5 161.65(15) . . ?
O10 Ti3 O6 91.61(16) . . ?
O2 Ti3 O6 159.31(16) . . ?
O3 Ti3 O6 88.31(14) . . ?
O5 Ti3 O6 78.00(14) . . ?
O10 Ti3 O1 173.01(15) . . ?
O2 Ti3 O1 78.87(13) . . ?
O3 Ti3 O1 77.02(14) . . ?
O5 Ti3 O1 89.82(15) . . ?
O6 Ti3 O1 86.31(14) . . ?
O10 Ti3 Ti2 147.83(11) . . ?
O2 Ti3 Ti2 43.83(11) . . ?
O3 Ti3 Ti2 97.51(11) . . ?
O5 Ti3 Ti2 78.57(11) . . ?
O6 Ti3 Ti2 117.69(12) . . ?
O1 Ti3 Ti2 37.08(8) . . ?
O10 Ti3 Ti1 136.47(12) . . ?
O2 Ti3 Ti1 98.88(11) . . ?
O3 Ti3 Ti1 42.57(11) . . ?
O5 Ti3 Ti1 121.05(12) . . ?
O6 Ti3 Ti1 76.70(11) . . ?
O1 Ti3 Ti1 36.54(9) . . ?
Ti2 Ti3 Ti1 68.13(3) . . ?
Ti1 O1 Ti2 134.18(19) . . ?
Ti1 O1 Ti3 100.31(15) . . ?
Ti2 O1 Ti3 99.39(14) . . ?
Ti3 O2 Ti1 135.36(19) . 2_766 ?
Ti3 O2 Ti2 99.51(14) . . ?
Ti1 O2 Ti2 98.82(15) 2_766 . ?
Ti2 O3 Ti3 133.60(16) 2_766 . ?
Ti2 O3 Ti1 101.09(16) 2_766 . ?
Ti3 O3 Ti1 100.24(16) . . ?
C1 O4 Ti2 132.5(4) . . ?
C1 O5 Ti3 129.4(4) . . ?
C12 O6 Ti3 131.4(4) . . ?
C12 O7 Ti1 128.8(3) . . ?
C23 O8 Ti2 129.9(4) . 2_766 ?
C23 O9 Ti1 130.2(4) . . ?
C34 O10 Ti3 147.8(4) . . ?
C37 O11 Ti1 145.3(5) . . ?
C40 O12 Ti2 158.6(5) . . ?
O4 C1 O5 122.6(6) . . ?
O4 C1 C2 119.9(5) . . ?
O5 C1 C2 117.4(6) . . ?
C3 C2 C11 120.0(6) . . ?
C3 C2 C1 116.8(6) . . ?
C11 C2 C1 123.2(6) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 120.1(7) . . ?
C5 C6 C11 120.7(6) . . ?
C7 C6 C11 119.3(7) . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.5(7) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.4(6) . . ?
C10 C11 C2 125.7(6) . . ?
C6 C11 C2 116.8(6) . . ?
O6 C12 O7 124.5(5) . . ?
O6 C12 C13 119.1(6) . . ?
O7 C12 C13 116.4(5) . . ?
C14 C13 C22 120.8(5) . . ?
C14 C13 C12 115.9(6) . . ?
C22 C13 C12 123.4(5) . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 121.9(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 122.1(6) . . ?
C16 C17 C22 119.4(6) . . ?
C18 C17 C22 118.5(6) . . ?
C19 C18 C17 122.9(6) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 117.5(6) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121.5(6) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C13 124.3(5) . . ?
C21 C22 C17 117.9(6) . . ?
C13 C22 C17 117.7(5) . . ?
O9 C23 O8 124.2(5) . . ?
O9 C23 C24 117.9(6) . . ?
O8 C23 C24 117.9(6) . . ?
C25 C24 C33 120.6(6) . . ?
C25 C24 C23 117.1(6) . . ?
C33 C24 C23 122.2(6) . . ?
C24 C25 C26 121.5(7) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 117.9(8) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C28 C27 C26 122.2(8) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 121.1(8) . . ?
C27 C28 C33 120.6(8) . . ?
C29 C28 C33 118.2(9) . . ?
C30 C29 C28 121.8(8) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 120.7(9) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.0(9) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 123.2(8) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C32 C33 C24 126.0(6) . . ?
C32 C33 C28 116.9(7) . . ?
C24 C33 C28 117.1(7) . . ?
O10 C34 C35A 117.0(5) . . ?
O10 C34 C36A 117.2(5) . . ?
C35A C34 C36A 125.9(8) . . ?
O10 C34 C36B 116.2(6) . . ?
O10 C34 C35B 115.2(7) . . ?
C36B C34 C35B 124.6(10) . . ?
O10 C34 H34A 90.1 . . ?
C35A C34 H34A 90.1 . . ?
C36A C34 H34A 90.4 . . ?
O10 C34 H34B 94.9 . . ?
C36B C34 H34B 94.8 . . ?
C35B C34 H34B 100.2 . . ?
C34 C35A H35A 109.5 . . ?
C34 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34 C36A H36A 109.5 . . ?
C34 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O11 C37 C39B 108.9(9) . . ?
O11 C37 C39A 130.0(14) . . ?
O11 C37 C38B 113.4(8) . . ?
C39B C37 C38B 116.1(8) . . ?
O11 C37 C38A 99.0(16) . . ?
C39A C37 C38A 115.6(10) . . ?
O11 C37 H37A 100.6 . . ?
C39A C37 H37A 104.6 . . ?
C38A C37 H37A 103.5 . . ?
O11 C37 H37B 114.0 . . ?
C39B C37 H37B 107.4 . . ?
C38B C37 H37B 96.5 . . ?
C37 C38A H38A 119.1 . . ?
C37 C38A H38B 104.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 104.4 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 102.0 . . ?
C37 C39A H39B 115.9 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 110.2 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
O12 C40 C42 112.5(7) . . ?
O12 C40 C41 111.1(7) . . ?
C42 C40 C41 117.0(9) . . ?
O12 C40 H40 105.0 . . ?
C42 C40 H40 105.0 . . ?
C41 C40 H40 105.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C3
_database_code_depnum_ccdc_archive 'CCDC 1544315'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H96 O24 Ti6'
_chemical_formula_sum            'C90 H96 O24 Ti6'
_chemical_formula_weight         1849.06

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.4769(14)
_cell_length_b                   13.9496(15)
_cell_length_c                   14.1303(13)
_cell_angle_alpha                65.816(10)
_cell_angle_beta                 83.373(9)
_cell_angle_gamma                62.506(11)
_cell_volume                     2140.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5168
_cell_measurement_theta_min      3.2090
_cell_measurement_theta_max      28.9700

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70090
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            16003
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8402
_reflns_number_gt                6982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+1.1479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8402
_refine_ls_number_parameters     556
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ti1 Ti 0.80394(3) 0.58752(4) 0.49350(3) 0.02322(12) Uani 1 1 d . . . . .
Ti2 Ti 0.97711(4) 0.39985(4) 0.41353(3) 0.02391(12) Uani 1 1 d . . . . .
Ti3 Ti 0.96609(4) 0.67486(4) 0.35156(3) 0.02358(12) Uani 1 1 d . . . . .
O1 O 0.91235(14) 0.56670(14) 0.37007(12) 0.0251(4) Uani 1 1 d . . . . .
O2 O 0.89576(13) 0.65560(14) 0.49982(12) 0.0243(3) Uani 1 1 d . . . . .
O3 O 0.90402(13) 0.42416(14) 0.55209(12) 0.0248(4) Uani 1 1 d . . . . .
O4 O 0.70299(14) 0.54869(15) 0.43065(13) 0.0314(4) Uani 1 1 d . . . . .
O5 O 0.82491(14) 0.43412(15) 0.35604(14) 0.0325(4) Uani 1 1 d . . . . .
O6 O 0.69710(15) 0.75022(15) 0.38636(14) 0.0348(4) Uani 1 1 d . . . . .
O7 O 0.81006(15) 0.81279(15) 0.28099(13) 0.0332(4) Uani 1 1 d . . . . .
O8 O 0.97820(15) 0.23795(15) 0.48135(14) 0.0316(4) Uani 1 1 d . . . . .
O9 O 1.01918(15) 0.18363(15) 0.64849(14) 0.0335(4) Uani 1 1 d . . . . .
O10 O 1.03856(16) 0.38465(16) 0.30113(13) 0.0356(4) Uani 1 1 d . . . . .
O11 O 1.02291(16) 0.69395(16) 0.23058(13) 0.0346(4) Uani 1 1 d . . . . .
O12 O 0.72491(15) 0.59920(16) 0.59885(14) 0.0354(4) Uani 1 1 d . . . . .
C1 C 0.7276(2) 0.4949(2) 0.37162(19) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.6304(2) 0.5068(3) 0.3159(2) 0.0377(6) Uani 1 1 d . . . . .
H2A H 0.6024 0.4538 0.3643 0.045 Uiso 1 1 calc R U . . .
H2B H 0.5704 0.5868 0.2959 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6585(2) 0.4802(3) 0.2201(2) 0.0384(6) Uani 1 1 d . . . . .
C4 C 0.6344(3) 0.5719(3) 0.1258(3) 0.0602(10) Uani 1 1 d . . . . .
H4 H 0.6005 0.6484 0.1224 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6589(4) 0.5545(4) 0.0335(3) 0.0784(13) Uani 1 1 d . . . . .
H5 H 0.6414 0.6193 -0.0300 0.094 Uiso 1 1 calc R U . . .
C6 C 0.7081(4) 0.4442(4) 0.0360(3) 0.0684(11) Uani 1 1 d . . . . .
H6 H 0.7243 0.4335 -0.0258 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7348(3) 0.3455(3) 0.1314(2) 0.0482(8) Uani 1 1 d . . . . .
C8 C 0.7855(3) 0.2303(3) 0.1361(3) 0.0612(10) Uani 1 1 d . . . . .
H8 H 0.8050 0.2186 0.0750 0.073 Uiso 1 1 calc R U . . .
C9 C 0.8068(3) 0.1361(3) 0.2271(3) 0.0660(11) Uani 1 1 d . . . . .
H9 H 0.8393 0.0603 0.2287 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7794(3) 0.1536(3) 0.3191(3) 0.0634(10) Uani 1 1 d . . . . .
H10 H 0.7932 0.0889 0.3820 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7330(3) 0.2633(3) 0.3181(2) 0.0484(8) Uani 1 1 d . . . . .
H11 H 0.7172 0.2722 0.3807 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7083(2) 0.3639(3) 0.2250(2) 0.0376(6) Uani 1 1 d . . . . .
C13 C 0.7151(2) 0.8224(2) 0.3067(2) 0.0327(6) Uani 1 1 d . . . . .
C14 C 0.6111(3) 0.9288(3) 0.2407(2) 0.0528(8) Uani 1 1 d . . . . .
H14A H 0.5603 0.9007 0.2323 0.063 Uiso 1 1 calc R U . . .
H14B H 0.5746 0.9771 0.2800 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6231(3) 1.0077(3) 0.1347(3) 0.0514(8) Uani 1 1 d . . . . .
C16 C 0.6050(3) 1.1178(3) 0.1175(3) 0.0690(11) Uani 1 1 d . . . . .
H16 H 0.5887 1.1411 0.1727 0.083 Uiso 1 1 calc R U . . .
C17 C 0.6101(4) 1.1979(4) 0.0183(4) 0.0872(15) Uani 1 1 d . . . . .
H17 H 0.5980 1.2725 0.0090 0.105 Uiso 1 1 calc R U . . .
C18 C 0.6317(4) 1.1676(4) -0.0610(4) 0.0827(14) Uani 1 1 d . . . . .
H18 H 0.6341 1.2218 -0.1261 0.099 Uiso 1 1 calc R U . . .
C19 C 0.6515(3) 1.0548(4) -0.0499(3) 0.0664(11) Uani 1 1 d . . . . .
C20 C 0.6734(4) 1.0227(6) -0.1336(3) 0.0913(16) Uani 1 1 d . . . . .
H20 H 0.6765 1.0762 -0.1988 0.110 Uiso 1 1 calc R U . . .
C21 C 0.6901(4) 0.9162(7) -0.1227(4) 0.1025(18) Uani 1 1 d . . . . .
H21 H 0.7047 0.8967 -0.1801 0.123 Uiso 1 1 calc R U . . .
C22 C 0.6858(4) 0.8335(5) -0.0246(4) 0.0946(15) Uani 1 1 d . . . . .
H22 H 0.6972 0.7597 -0.0174 0.113 Uiso 1 1 calc R U . . .
C23 C 0.6647(3) 0.8617(4) 0.0600(3) 0.0677(10) Uani 1 1 d . . . . .
H23 H 0.6622 0.8068 0.1246 0.081 Uiso 1 1 calc R U . . .
C24 C 0.6470(3) 0.9729(3) 0.0500(2) 0.0517(8) Uani 1 1 d . . . . .
C25 C 0.9830(2) 0.1752(2) 0.5761(2) 0.0296(5) Uani 1 1 d . . . . .
C26 C 0.9394(2) 0.0857(2) 0.6037(2) 0.0356(6) Uani 1 1 d . . . . .
H26A H 0.9686 0.0270 0.6741 0.043 Uiso 1 1 calc R U . . .
H26B H 0.9660 0.0456 0.5570 0.043 Uiso 1 1 calc R U . . .
C27 C 0.8121(2) 0.1439(2) 0.59591(19) 0.0289(5) Uani 1 1 d . . . . .
C28 C 0.7510(2) 0.2549(2) 0.5948(2) 0.0343(6) Uani 1 1 d . . . . .
H28 H 0.7882 0.2943 0.6010 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6328(2) 0.3100(2) 0.5845(2) 0.0390(7) Uani 1 1 d . . . . .
H29 H 0.5929 0.3847 0.5853 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5766(2) 0.2557(2) 0.5734(2) 0.0381(6) Uani 1 1 d . . . . .
H30 H 0.4985 0.2938 0.5653 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6359(2) 0.1413(2) 0.5740(2) 0.0332(6) Uani 1 1 d . . . . .
C32 C 0.5784(3) 0.0846(3) 0.5591(2) 0.0447(7) Uani 1 1 d . . . . .
H32 H 0.5004 0.1230 0.5488 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6362(3) -0.0252(3) 0.5595(3) 0.0534(8) Uani 1 1 d . . . . .
H33 H 0.5976 -0.0611 0.5488 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7529(3) -0.0844(3) 0.5761(3) 0.0493(8) Uani 1 1 d . . . . .
H34 H 0.7916 -0.1601 0.5774 0.059 Uiso 1 1 calc R U . . .
C35 C 0.8109(2) -0.0327(2) 0.5905(2) 0.0378(6) Uani 1 1 d . . . . .
H35 H 0.8888 -0.0739 0.6022 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7544(2) 0.0833(2) 0.58786(19) 0.0298(5) Uani 1 1 d . . . . .
C37 C 1.0269(4) 0.4063(4) 0.1956(3) 0.0916(16) Uani 1 1 d D . . . .
C38 C 1.0126(6) 0.3174(5) 0.1818(4) 0.125(2) Uani 1 1 d D . . . .
H38A H 1.0119 0.3324 0.1092 0.188 Uiso 1 1 calc R U . . .
H38B H 0.9428 0.3188 0.2068 0.188 Uiso 1 1 calc R U . . .
H38C H 1.0735 0.2412 0.2201 0.188 Uiso 1 1 calc R U . . .
C39A C 0.9456(10) 0.5250(6) 0.1351(6) 0.121(5) Uani 0.530(9) 1 d D U P A 1
H39A H 0.8836 0.5439 0.1766 0.181 Uiso 0.530(9) 1 d R U P A 1
H39B H 0.9207 0.5284 0.0724 0.181 Uiso 0.530(9) 1 d R U P A 1
H39C H 0.9746 0.5809 0.1178 0.181 Uiso 0.530(9) 1 d R U P A 1
H37A H 1.1077 0.4038 0.1620 0.145 Uiso 0.530(9) 1 d R U P A 1
C39B C 1.0988(10) 0.4462(11) 0.1324(6) 0.109(4) Uani 0.470(9) 1 d D U P A 2
H39D H 1.1030 0.5032 0.1509 0.163 Uiso 0.470(9) 1 d R U P A 2
H39E H 1.0682 0.4830 0.0612 0.163 Uiso 0.470(9) 1 d R U P A 2
H39F H 1.1726 0.3823 0.1405 0.163 Uiso 0.470(9) 1 d R U P A 2
H37B H 0.9516 0.4742 0.1708 0.131 Uiso 0.470(9) 1 d R U P A 2
C40 C 1.0421(4) 0.7618(5) 0.1325(3) 0.0840(14) Uani 1 1 d . . . . .
H40 H 1.1025 0.6997 0.1144 0.101 Uiso 1 1 calc R U . . .
C41 C 0.9581(5) 0.8103(6) 0.0526(3) 0.125(2) Uani 1 1 d . . . . .
H41A H 0.9306 0.7547 0.0627 0.187 Uiso 1 1 calc R U . . .
H41B H 0.9889 0.8277 -0.0136 0.187 Uiso 1 1 calc R U . . .
H41C H 0.8974 0.8817 0.0540 0.187 Uiso 1 1 calc R U . . .
C42 C 1.0988(5) 0.8268(5) 0.1348(4) 0.1064(19) Uani 1 1 d . . . . .
H42A H 1.0486 0.8904 0.1541 0.160 Uiso 1 1 calc R U . . .
H42B H 1.1222 0.8582 0.0671 0.160 Uiso 1 1 calc R U . . .
H42C H 1.1634 0.7750 0.1848 0.160 Uiso 1 1 calc R U . . .
C43 C 0.6896(4) 0.5740(3) 0.6995(3) 0.0639(10) Uani 1 1 d . . . . .
H43 H 0.7572 0.5314 0.7479 0.077 Uiso 1 1 calc R U . . .
C44 C 0.6185(7) 0.6839(4) 0.7133(4) 0.152(3) Uani 1 1 d . . . . .
H44A H 0.6610 0.7258 0.7049 0.227 Uiso 1 1 calc R U . . .
H44B H 0.5931 0.6656 0.7819 0.227 Uiso 1 1 calc R U . . .
H44C H 0.5548 0.7321 0.6623 0.227 Uiso 1 1 calc R U . . .
C45 C 0.6406(6) 0.4956(6) 0.7230(4) 0.124(2) Uani 1 1 d . . . . .
H45A H 0.5744 0.5338 0.6765 0.187 Uiso 1 1 calc R U . . .
H45B H 0.6210 0.4755 0.7935 0.187 Uiso 1 1 calc R U . . .
H45C H 0.6938 0.4250 0.7146 0.187 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O12 1.7463(17) . ?
Ti1 O3 1.8900(16) . ?
Ti1 O2 1.9029(17) . ?
Ti1 O6 2.0461(18) . ?
Ti1 O4 2.0704(17) . ?
Ti1 O1 2.1669(17) . ?
Ti1 Ti3 3.1188(7) . ?
Ti1 Ti2 3.1226(7) . ?
Ti2 O10 1.7504(17) . ?
Ti2 O2 1.8754(16) 2_766 ?
Ti2 O1 1.9061(16) . ?
Ti2 O8 2.0539(18) . ?
Ti2 O5 2.0633(18) . ?
Ti2 O3 2.1699(16) . ?
Ti2 Ti3 3.1153(7) 2_766 ?
Ti3 O11 1.7586(17) . ?
Ti3 O1 1.8737(17) . ?
Ti3 O3 1.8981(17) 2_766 ?
Ti3 O7 2.0723(18) . ?
Ti3 O9 2.0728(18) 2_766 ?
Ti3 O2 2.1623(16) . ?
Ti3 Ti2 3.1154(7) 2_766 ?
O2 Ti2 1.8755(16) 2_766 ?
O3 Ti3 1.8980(16) 2_766 ?
O4 C1 1.260(3) . ?
O5 C1 1.243(3) . ?
O6 C13 1.254(3) . ?
O7 C13 1.250(3) . ?
O8 C25 1.253(3) . ?
O9 C25 1.251(3) . ?
O9 Ti3 2.0728(18) 2_766 ?
O10 C37 1.407(4) . ?
O11 C40 1.397(4) . ?
O12 C43 1.401(4) . ?
C1 C2 1.515(3) . ?
C2 C3 1.508(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.355(4) . ?
C3 C12 1.415(4) . ?
C4 C5 1.399(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(5) . ?
C7 C12 1.423(4) . ?
C8 C9 1.348(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.355(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(4) . ?
C11 H11 0.9300 . ?
C13 C14 1.511(4) . ?
C14 C15 1.496(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.356(5) . ?
C15 C24 1.420(5) . ?
C16 C17 1.408(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.310(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(6) . ?
C19 C24 1.424(5) . ?
C20 C21 1.339(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(5) . ?
C23 H23 0.9300 . ?
C25 C26 1.511(4) . ?
C26 C27 1.516(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.372(3) . ?
C27 C36 1.427(4) . ?
C28 C29 1.408(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.352(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.413(4) . ?
C30 H30 0.9300 . ?
C31 C36 1.412(4) . ?
C31 C32 1.418(4) . ?
C32 C33 1.358(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.393(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.421(3) . ?
C35 H35 0.9300 . ?
C37 C39B 1.391(7) . ?
C37 C38 1.429(5) . ?
C37 C39A 1.434(7) . ?
C37 H37A 1.1278 . ?
C37 H37B 0.9864 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9599 . ?
C39A H39C 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9601 . ?
C39B H39F 0.9599 . ?
C40 C41 1.406(6) . ?
C40 C42 1.442(6) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C45 1.435(6) . ?
C43 C44 1.467(5) . ?
C43 H43 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
O12 Ti1 O3 99.73(8) . . ?
O12 Ti1 O2 100.71(8) . . ?
O3 Ti1 O2 102.21(7) . . ?
O12 Ti1 O6 95.67(8) . . ?
O3 Ti1 O6 159.81(7) . . ?
O2 Ti1 O6 87.55(7) . . ?
O12 Ti1 O4 94.94(8) . . ?
O3 Ti1 O4 88.02(7) . . ?
O2 Ti1 O4 159.46(7) . . ?
O6 Ti1 O4 77.68(8) . . ?
O12 Ti1 O1 176.04(8) . . ?
O3 Ti1 O1 77.76(7) . . ?
O2 Ti1 O1 77.00(7) . . ?
O6 Ti1 O1 87.49(7) . . ?
O4 Ti1 O1 88.06(7) . . ?
O12 Ti1 Ti3 142.46(7) . . ?
O3 Ti1 Ti3 98.27(5) . . ?
O2 Ti1 Ti3 43.06(5) . . ?
O6 Ti1 Ti3 76.72(6) . . ?
O4 Ti1 Ti3 118.40(5) . . ?
O1 Ti1 Ti3 36.17(4) . . ?
O12 Ti1 Ti2 141.43(6) . . ?
O3 Ti1 Ti2 43.13(5) . . ?
O2 Ti1 Ti2 98.17(5) . . ?
O6 Ti1 Ti2 118.54(5) . . ?
O4 Ti1 Ti2 77.05(5) . . ?
O1 Ti1 Ti2 36.96(4) . . ?
Ti3 Ti1 Ti2 68.241(17) . . ?
O10 Ti2 O2 100.98(8) . 2_766 ?
O10 Ti2 O1 100.81(8) . . ?
O2 Ti2 O1 102.57(7) 2_766 . ?
O10 Ti2 O8 96.72(8) . . ?
O2 Ti2 O8 91.35(7) 2_766 . ?
O1 Ti2 O8 154.99(7) . . ?
O10 Ti2 O5 91.08(8) . . ?
O2 Ti2 O5 164.09(8) 2_766 . ?
O1 Ti2 O5 85.08(7) . . ?
O8 Ti2 O5 76.84(7) . . ?
O10 Ti2 O3 177.39(8) . . ?
O2 Ti2 O3 77.73(7) 2_766 . ?
O1 Ti2 O3 77.35(7) . . ?
O8 Ti2 O3 85.61(7) . . ?
O5 Ti2 O3 90.60(7) . . ?
O10 Ti2 Ti3 142.46(6) . 2_766 ?
O2 Ti2 Ti3 42.99(5) 2_766 2_766 ?
O1 Ti2 Ti3 98.24(5) . 2_766 ?
O8 Ti2 Ti3 77.81(5) . 2_766 ?
O5 Ti2 Ti3 122.67(5) . 2_766 ?
O3 Ti2 Ti3 36.90(4) . 2_766 ?
O10 Ti2 Ti1 142.21(6) . . ?
O2 Ti2 Ti1 98.72(5) 2_766 . ?
O1 Ti2 Ti1 43.13(5) . . ?
O8 Ti2 Ti1 114.77(5) . . ?
O5 Ti2 Ti1 77.20(5) . . ?
O3 Ti2 Ti1 36.54(4) . . ?
Ti3 Ti2 Ti1 68.490(19) 2_766 . ?
O11 Ti3 O1 103.60(8) . . ?
O11 Ti3 O3 102.76(8) . 2_766 ?
O1 Ti3 O3 100.29(7) . 2_766 ?
O11 Ti3 O7 91.59(8) . . ?
O1 Ti3 O7 89.66(7) . . ?
O3 Ti3 O7 159.94(7) 2_766 . ?
O11 Ti3 O9 90.32(8) . 2_766 ?
O1 Ti3 O9 162.41(7) . 2_766 ?
O3 Ti3 O9 86.78(7) 2_766 2_766 ?
O7 Ti3 O9 79.11(7) . 2_766 ?
O11 Ti3 O2 178.58(7) . . ?
O1 Ti3 O2 77.71(7) . . ?
O3 Ti3 O2 77.47(7) 2_766 . ?
O7 Ti3 O2 87.85(7) . . ?
O9 Ti3 O2 88.29(7) 2_766 . ?
O11 Ti3 Ti2 143.53(6) . 2_766 ?
O1 Ti3 Ti2 97.04(5) . 2_766 ?
O3 Ti3 Ti2 43.35(5) 2_766 2_766 ?
O7 Ti3 Ti2 118.54(5) . 2_766 ?
O9 Ti3 Ti2 76.98(5) 2_766 2_766 ?
O2 Ti3 Ti2 36.26(4) . 2_766 ?
O11 Ti3 Ti1 144.15(6) . . ?
O1 Ti3 Ti1 43.04(5) . . ?
O3 Ti3 Ti1 97.33(5) 2_766 . ?
O7 Ti3 Ti1 78.07(5) . . ?
O9 Ti3 Ti1 120.44(6) 2_766 . ?
O2 Ti3 Ti1 36.93(4) . . ?
Ti2 Ti3 Ti1 67.601(16) 2_766 . ?
Ti3 O1 Ti2 135.71(9) . . ?
Ti3 O1 Ti1 100.79(7) . . ?
Ti2 O1 Ti1 99.91(7) . . ?
Ti2 O2 Ti1 133.23(9) 2_766 . ?
Ti2 O2 Ti3 100.75(7) 2_766 . ?
Ti1 O2 Ti3 100.01(7) . . ?
Ti1 O3 Ti3 135.85(9) . 2_766 ?
Ti1 O3 Ti2 100.33(7) . . ?
Ti3 O3 Ti2 99.75(7) 2_766 . ?
C1 O4 Ti1 128.92(16) . . ?
C1 O5 Ti2 130.18(16) . . ?
C13 O6 Ti1 131.43(17) . . ?
C13 O7 Ti3 128.44(17) . . ?
C25 O8 Ti2 128.84(16) . . ?
C25 O9 Ti3 129.04(17) . 2_766 ?
C37 O10 Ti2 149.6(3) . . ?
C40 O11 Ti3 153.5(3) . . ?
C43 O12 Ti1 162.1(2) . . ?
O5 C1 O4 124.8(2) . . ?
O5 C1 C2 118.5(2) . . ?
O4 C1 C2 116.7(2) . . ?
C3 C2 C1 114.9(2) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C12 119.0(3) . . ?
C4 C3 C2 118.4(3) . . ?
C12 C3 C2 122.6(3) . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 C12 118.9(3) . . ?
C8 C7 C12 119.6(3) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C3 123.5(3) . . ?
C11 C12 C7 117.0(3) . . ?
C3 C12 C7 119.4(3) . . ?
O7 C13 O6 125.0(2) . . ?
O7 C13 C14 119.8(2) . . ?
O6 C13 C14 115.2(2) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14A 107.6 . . ?
C13 C14 H14A 107.6 . . ?
C15 C14 H14B 107.6 . . ?
C13 C14 H14B 107.6 . . ?
H14A C14 H14B 107.0 . . ?
C16 C15 C24 118.9(3) . . ?
C16 C15 C14 119.3(3) . . ?
C24 C15 C14 121.7(3) . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 C24 119.4(4) . . ?
C18 C19 C24 118.7(4) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C15 122.9(3) . . ?
C23 C24 C19 118.4(4) . . ?
C15 C24 C19 118.7(3) . . ?
O9 C25 O8 124.4(2) . . ?
O9 C25 C26 118.4(2) . . ?
O8 C25 C26 117.2(2) . . ?
C25 C26 C27 111.4(2) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C36 119.2(2) . . ?
C28 C27 C26 121.1(2) . . ?
C36 C27 C26 119.6(2) . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C36 C31 C30 119.5(2) . . ?
C36 C31 C32 119.4(2) . . ?
C30 C31 C32 121.1(3) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 117.8(2) . . ?
C31 C36 C27 119.2(2) . . ?
C35 C36 C27 123.0(2) . . ?
C39B C37 O10 115.5(5) . . ?
C39B C37 C38 116.9(5) . . ?
O10 C37 C38 112.8(4) . . ?
O10 C37 C39A 112.1(4) . . ?
C38 C37 C39A 114.5(5) . . ?
O10 C37 H37A 107.1 . . ?
C38 C37 H37A 106.7 . . ?
C39A C37 H37A 102.6 . . ?
C39B C37 H37B 104.4 . . ?
O10 C37 H37B 103.2 . . ?
C38 C37 H37B 101.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39A H39A 106.6 . . ?
C37 C39A H39B 109.1 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 112.7 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C39B H39D 108.6 . . ?
C37 C39B H39E 108.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 111.3 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
O11 C40 C41 114.8(4) . . ?
O11 C40 C42 114.3(3) . . ?
C41 C40 C42 120.8(5) . . ?
O11 C40 H40 100.7 . . ?
C41 C40 H40 100.7 . . ?
C42 C40 H40 100.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O12 C43 C45 110.5(3) . . ?
O12 C43 C44 110.2(3) . . ?
C45 C43 C44 115.1(5) . . ?
O12 C43 H43 106.8 . . ?
C45 C43 H43 106.8 . . ?
C44 C43 H43 106.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_refine_diff_density_max         1.174
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C1
_database_code_depnum_ccdc_archive 'CCDC 1544313'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H96 Fe6 O24 Ti6'
_chemical_formula_sum            'C84 H96 Fe6 O24 Ti6'
_chemical_formula_weight         2112.10

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   16.8249(7)
_cell_length_b                   13.8268(4)
_cell_length_c                   19.4260(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.638(4)
_cell_angle_gamma                90
_cell_volume                     4518.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3634
_cell_measurement_theta_min      3.1790
_cell_measurement_theta_max      25.1210

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.501
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65785
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            19561
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8852
_reflns_number_gt                5813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+2.5836P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8852
_refine_ls_number_parameters     665
_refine_ls_number_restraints     705
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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 ?

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
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 . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.073

