# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2164045'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2022-08-24 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H254 Fe4 O52 Ti12, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C144.50 H255 Cl Fe4 O52 Ti12'
_chemical_formula_weight         3658.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   18.8704(10)
_cell_length_b                   25.6001(12)
_cell_length_c                   37.8336(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18276.8(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.606
_cell_measurement_theta_min      2.909
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.319
_exptl_absorpt_coefficient_mu    7.397
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0982 after correction.
The Ratio of minimum to maximum transmission is 0.5744.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            92809
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.985
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12654
_reflns_number_total             16735
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         16735
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1156P)²+44.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C70A-O25
 1.5 with sigma of 0.02
 C72A-C70A = C70A-C71A
 1.5 with sigma of 0.02
 C71A-C72A
 2.5 with sigma of 0.02
 C67A-O14
 1.4 with sigma of 0.02
 C65A-C64A = C64A-C66A
 1.5 with sigma of 0.02
 C66-C64 = C64-C65
 1.5 with sigma of 0.02
 C70-C72
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.01
Uanis(C68) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C70A) \\sim Ueq,
Uanis(C71A) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C67A)
\\sim Ueq, Uanis(C69A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C64A)
\\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C65A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O25, O26, C64, C65, C66, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O26, C64, C64A, C65, C65A, C66, C66A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14, C67, C67A, C68, C68A, C69, C69A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, C70, C70A, C71, C71A, C72, C72A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=
 Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(1)
 Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=
 Sof(H69B)=Sof(H69C)=FVAR(1)
 Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72A)=
 Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(2)
 Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=FVAR(2)
 Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=
 Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(3)
 Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=FVAR(3)
 Fixed Sof: Cl1(0.25) Cl2(0.25) C73(0.25) H73A(0.25) H73B(0.25)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C16(H16), C19(H19), C22(H22), C49(H49),
 C52(H52), C55(H55), C58(H58), C61(H61), C64(H64), C64A(H64A), C67(H67),
 C67A(H67A), C70(H70), C70A(H70A)
6.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B)
6.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
  C47(H47)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C65A(H65D,H65E,H65F), C66(H66A,H66B,H66C), C66A(H66D,H66E,H66F),
 C68(H68A,H68B,H68C), C68A(H68D,H68E,H68F), C69(H69A,H69B,H69C), C69A(H69D,H69E,
 H69F), C71(H71A,H71B,H71C), C71A(H71D,H71E,H71F), C72(H72A,H72B,H72C),
 C72A(H72D,H72E,H72F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.77475(6) 0.33151(4) 0.22633(3) 0.0694(3) Uani 1 1 d . . . . .
Fe2 Fe 0.53270(5) 0.44798(3) 0.39249(3) 0.0662(3) Uani 1 1 d . . . . .
Ti1 Ti 0.79644(6) 0.33840(4) 0.37855(3) 0.0605(3) Uani 1 1 d . . . . .
Ti2 Ti 0.80839(6) 0.21999(4) 0.35839(3) 0.0614(3) Uani 1 1 d . . . . .
Ti3 Ti 0.65411(6) 0.24322(4) 0.37972(3) 0.0602(3) Uani 1 1 d . . . . .
Ti4 Ti 0.26738(7) 0.56217(4) 0.41163(3) 0.0735(3) Uani 1 1 d . . . . .
Ti5 Ti 0.23525(8) 0.44214(5) 0.40652(3) 0.0772(4) Uani 1 1 d . . . . .
Ti6 Ti 0.22844(6) 0.53579(5) 0.33441(3) 0.0699(3) Uani 1 1 d . . . . .
O1 O 0.8670(2) 0.28550(16) 0.36138(12) 0.0680(10) Uani 1 1 d . . . . .
O2 O 0.8383(3) 0.39838(17) 0.36511(14) 0.0816(13) Uani 1 1 d . . . . .
O3 O 0.8291(2) 0.33733(16) 0.42366(12) 0.0730(11) Uani 1 1 d . . . . .
O4 O 0.8376(2) 0.18910(16) 0.39910(11) 0.0704(11) Uani 1 1 d . . . . .
O5 O 0.8565(2) 0.17763(16) 0.32948(11) 0.0721(11) Uani 1 1 d . . . . .
O6 O 0.7695(2) 0.25474(15) 0.31065(11) 0.0647(10) Uani 1 1 d . . . . .
O7 O 0.7115(2) 0.18600(14) 0.35852(11) 0.0653(10) Uani 1 1 d . . . . .
O8 O 0.7444(2) 0.27132(13) 0.38248(10) 0.0578(9) Uani 1 1 d . . . . .
O9 O 0.7033(2) 0.37361(14) 0.39327(11) 0.0652(10) Uani 1 1 d . . . . .
O10 O 0.6183(2) 0.31358(14) 0.39867(12) 0.0688(11) Uani 1 1 d . . . . .
O11 O 0.6163(3) 0.20975(17) 0.41608(13) 0.0843(13) Uani 1 1 d . . . . .
O12 O 0.5957(3) 0.25118(17) 0.34285(14) 0.0841(13) Uani 1 1 d . . . . .
O13 O 0.7521(2) 0.33826(14) 0.32659(11) 0.0637(10) Uani 1 1 d . . . . .
O14 O 0.1838(3) 0.5895(2) 0.42681(14) 0.0916(14) Uani 1 1 d D . . . .
O15 O 0.3241(3) 0.60614(16) 0.43544(13) 0.0832(13) Uani 1 1 d . . . . .
O16 O 0.2644(3) 0.49707(17) 0.44159(12) 0.0852(14) Uani 1 1 d . . . . .
O17 O 0.3643(2) 0.52975(15) 0.39205(13) 0.0746(12) Uani 1 1 d . . . . .
O18 O 0.2629(2) 0.59580(16) 0.36280(12) 0.0722(11) Uani 1 1 d . . . . .
O19 O 0.2664(4) 0.38175(19) 0.42628(13) 0.0986(17) Uani 1 1 d . . . . .
O20 O 0.2239(2) 0.50834(15) 0.37924(11) 0.0678(10) Uani 1 1 d . . . . .
O21 O 0.3374(3) 0.44463(16) 0.38400(13) 0.0776(12) Uani 1 1 d . . . . .
O22 O 0.3041(3) 0.5310(2) 0.30612(14) 0.0893(14) Uani 1 1 d . . . . .
O23 O 0.1971(3) 0.46377(18) 0.31657(11) 0.0754(12) Uani 1 1 d . . . . .
O24 O 0.2094(3) 0.40523(17) 0.36035(11) 0.0769(12) Uani 1 1 d . . . . .
O25 O 0.1442(4) 0.4386(2) 0.42190(15) 0.1060(18) Uani 1 1 d D . . . .
O26 O 0.1542(3) 0.5654(2) 0.31452(16) 0.1042(18) Uani 1 1 d . . . . .
C1 C 0.9418(4) 0.2958(3) 0.3633(3) 0.094(2) Uani 1 1 d . . . . .
H1 H 0.947625 0.324419 0.381068 0.112 Uiso 1 1 calc R U . . .
C2 C 0.9656(5) 0.3173(6) 0.3298(3) 0.155(5) Uani 1 1 d . . . . .
H2A H 1.016191 0.325703 0.331325 0.233 Uiso 1 1 calc R U . . .
H2B H 0.938756 0.349117 0.324506 0.233 Uiso 1 1 calc R U . . .
H2C H 0.957959 0.291587 0.311009 0.233 Uiso 1 1 calc R U . . .
C3 C 0.9840(5) 0.2535(4) 0.3756(3) 0.115(3) Uani 1 1 d . . . . .
H3A H 0.968123 0.243148 0.399219 0.173 Uiso 1 1 calc R U . . .
H3B H 1.033772 0.264389 0.376625 0.173 Uiso 1 1 calc R U . . .
H3C H 0.979234 0.223881 0.359362 0.173 Uiso 1 1 calc R U . . .
C4 C 0.8308(8) 0.4393(4) 0.3383(4) 0.150(5) Uani 1 1 d . . . . .
H4 H 0.811055 0.421128 0.317062 0.180 Uiso 1 1 calc R U . . .
C5 C 0.7753(7) 0.4757(4) 0.3493(5) 0.173(6) Uani 1 1 d . . . . .
H5A H 0.730312 0.456950 0.351641 0.259 Uiso 1 1 calc R U . . .
H5B H 0.770374 0.503407 0.331596 0.259 Uiso 1 1 calc R U . . .
H5C H 0.788113 0.491236 0.372131 0.259 Uiso 1 1 calc R U . . .
C6 C 0.8932(10) 0.4601(5) 0.3272(4) 0.203(8) Uani 1 1 d . . . . .
H6A H 0.884177 0.485585 0.308421 0.305 Uiso 1 1 calc R U . . .
H6B H 0.923840 0.432241 0.318168 0.305 Uiso 1 1 calc R U . . .
H6C H 0.916665 0.477522 0.347111 0.305 Uiso 1 1 calc R U . . .
C7 C 0.8240(5) 0.3063(4) 0.4541(3) 0.114(3) Uani 1 1 d . . . . .
H7 H 0.808028 0.270733 0.446658 0.136 Uiso 1 1 calc R U . . .
C8 C 0.7689(7) 0.3282(8) 0.4774(4) 0.204(8) Uani 1 1 d . . . . .
H8A H 0.776843 0.365768 0.480276 0.305 Uiso 1 1 calc R U . . .
H8B H 0.771135 0.311036 0.500513 0.305 Uiso 1 1 calc R U . . .
H8C H 0.722205 0.322295 0.466814 0.305 Uiso 1 1 calc R U . . .
C9 C 0.8948(6) 0.3006(5) 0.4710(3) 0.130(4) Uani 1 1 d . . . . .
H9A H 0.929202 0.288638 0.453357 0.194 Uiso 1 1 calc R U . . .
H9B H 0.891955 0.275090 0.490236 0.194 Uiso 1 1 calc R U . . .
H9C H 0.909999 0.334451 0.480495 0.194 Uiso 1 1 calc R U . . .
C10 C 0.8754(4) 0.1438(3) 0.4101(2) 0.0821(19) Uani 1 1 d . . . . .
H10 H 0.921502 0.142633 0.397165 0.099 Uiso 1 1 calc R U . . .
C11 C 0.8906(5) 0.1485(4) 0.4490(3) 0.112(3) Uani 1 1 d . . . . .
H11A H 0.845826 0.149253 0.462132 0.168 Uiso 1 1 calc R U . . .
H11B H 0.916861 0.180897 0.453447 0.168 Uiso 1 1 calc R U . . .
H11C H 0.918931 0.118591 0.456726 0.168 Uiso 1 1 calc R U . . .
C12 C 0.8339(6) 0.0947(3) 0.4013(3) 0.111(3) Uani 1 1 d . . . . .
H12A H 0.789892 0.094102 0.415081 0.167 Uiso 1 1 calc R U . . .
H12B H 0.862419 0.063922 0.407107 0.167 Uiso 1 1 calc R U . . .
H12C H 0.822499 0.094469 0.376034 0.167 Uiso 1 1 calc R U . . .
C13 C 0.8818(5) 0.1512(4) 0.2995(2) 0.104(3) Uani 1 1 d . . . . .
C14 C 0.9504(6) 0.1265(5) 0.3056(3) 0.134(4) Uani 1 1 d . . . . .
H14A H 0.966838 0.110044 0.283671 0.201 Uiso 1 1 calc R U . . .
H14B H 0.945675 0.099852 0.324047 0.201 Uiso 1 1 calc R U . . .
H14C H 0.984734 0.152937 0.313119 0.201 Uiso 1 1 calc R U . . .
C15 C 0.8801(9) 0.1798(5) 0.2687(3) 0.191(8) Uani 1 1 d . . . . .
H15A H 0.901528 0.214151 0.272786 0.286 Uiso 1 1 calc R U . . .
H15B H 0.830806 0.184315 0.261065 0.286 Uiso 1 1 calc R U . . .
H15C H 0.906662 0.161391 0.250243 0.286 Uiso 1 1 calc R U . . .
C16 C 0.6884(4) 0.1384(3) 0.3400(2) 0.089(2) Uani 1 1 d . . . . .
H16 H 0.728678 0.113025 0.340504 0.107 Uiso 1 1 calc R U . . .
C17 C 0.6282(5) 0.1144(3) 0.3597(3) 0.119(3) Uani 1 1 d . . . . .
H17A H 0.644271 0.103657 0.383286 0.179 Uiso 1 1 calc R U . . .
H17B H 0.610892 0.083738 0.346812 0.179 Uiso 1 1 calc R U . . .
H17C H 0.589781 0.139909 0.362100 0.179 Uiso 1 1 calc R U . . .
C18 C 0.6711(6) 0.1487(4) 0.3029(3) 0.122(3) Uani 1 1 d . . . . .
H18A H 0.632158 0.174013 0.301619 0.184 Uiso 1 1 calc R U . . .
H18B H 0.656752 0.116136 0.291369 0.184 Uiso 1 1 calc R U . . .
H18C H 0.712823 0.163031 0.290883 0.184 Uiso 1 1 calc R U . . .
C19 C 0.6061(6) 0.1956(5) 0.4506(3) 0.132(4) Uani 1 1 d . . . . .
H19 H 0.578476 0.162336 0.448833 0.158 Uiso 1 1 calc R U . . .
C20 C 0.6739(9) 0.1790(9) 0.4656(5) 0.264(12) Uani 1 1 d . . . . .
H20A H 0.695917 0.208487 0.477930 0.397 Uiso 1 1 calc R U . . .
H20B H 0.705185 0.167103 0.446566 0.397 Uiso 1 1 calc R U . . .
H20C H 0.665905 0.150378 0.482305 0.397 Uiso 1 1 calc R U . . .
C21 C 0.5608(8) 0.2290(5) 0.4699(3) 0.157(5) Uani 1 1 d . . . . .
H21A H 0.549318 0.212833 0.492704 0.235 Uiso 1 1 calc R U . . .
H21B H 0.517091 0.234833 0.456520 0.235 Uiso 1 1 calc R U . . .
H21C H 0.584619 0.262482 0.473979 0.235 Uiso 1 1 calc R U . . .
C22 C 0.5348(4) 0.2788(4) 0.3331(3) 0.106(3) Uani 1 1 d . . . . .
H22 H 0.543693 0.315947 0.339904 0.127 Uiso 1 1 calc R U . . .
C23 C 0.4714(5) 0.2613(6) 0.3545(3) 0.155(5) Uani 1 1 d . . . . .
H23A H 0.468299 0.223099 0.354099 0.232 Uiso 1 1 calc R U . . .
H23B H 0.428146 0.276269 0.344415 0.232 Uiso 1 1 calc R U . . .
H23C H 0.476772 0.273233 0.379010 0.232 Uiso 1 1 calc R U . . .
C24 C 0.5255(6) 0.2789(6) 0.2957(3) 0.150(5) Uani 1 1 d . . . . .
H24A H 0.567531 0.293917 0.284382 0.225 Uiso 1 1 calc R U . . .
H24B H 0.483766 0.299899 0.289609 0.225 Uiso 1 1 calc R U . . .
H24C H 0.518653 0.243019 0.287344 0.225 Uiso 1 1 calc R U . . .
C25 C 0.7488(3) 0.3014(2) 0.30471(16) 0.0649(14) Uani 1 1 d . . . . .
C26 C 0.7169(3) 0.3121(2) 0.27006(17) 0.0664(15) Uani 1 1 d . . . . .
C27 C 0.6956(4) 0.3614(3) 0.25633(18) 0.0722(16) Uani 1 1 d . . . . .
H27 H 0.697174 0.393646 0.268679 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6719(4) 0.3543(3) 0.22153(19) 0.0800(19) Uani 1 1 d . . . . .
H28 H 0.654039 0.380975 0.206503 0.096 Uiso 1 1 calc R U . . .
C29 C 0.6790(4) 0.3008(3) 0.21248(19) 0.0808(19) Uani 1 1 d . . . . .
H29 H 0.666532 0.285587 0.190449 0.097 Uiso 1 1 calc R U . . .
C30 C 0.7079(4) 0.2740(3) 0.24195(18) 0.0769(18) Uani 1 1 d . . . . .
H30 H 0.719154 0.237854 0.243097 0.092 Uiso 1 1 calc R U . . .
C31 C 0.8671(4) 0.2950(3) 0.2133(2) 0.092(2) Uani 1 1 d . . . . .
H31 H 0.875452 0.258403 0.214607 0.110 Uiso 1 1 calc R U . . .
C32 C 0.8414(4) 0.3226(3) 0.1840(2) 0.0796(18) Uani 1 1 d . . . . .
H32 H 0.830070 0.307947 0.161585 0.096 Uiso 1 1 calc R U . . .
C33 C 0.8354(3) 0.3765(3) 0.19346(17) 0.0719(16) Uani 1 1 d . . . . .
C34 C 0.8582(4) 0.3814(3) 0.22917(19) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.859601 0.412617 0.242737 0.104 Uiso 1 1 calc R U . . .
C35 C 0.8781(4) 0.3313(4) 0.2405(2) 0.098(3) Uani 1 1 d . . . . .
H35 H 0.896418 0.323191 0.263192 0.117 Uiso 1 1 calc R U . . .
C36 C 0.6435(3) 0.3588(2) 0.40244(16) 0.0591(13) Uani 1 1 d . . . . .
C37 C 0.5949(3) 0.3973(2) 0.41952(15) 0.0610(14) Uani 1 1 d . . . . .
C38 C 0.5237(4) 0.3897(2) 0.42895(17) 0.0691(16) Uani 1 1 d . . . . .
H38 H 0.497423 0.358247 0.426331 0.083 Uiso 1 1 calc R U . . .
C39 C 0.4981(4) 0.4370(3) 0.44299(18) 0.0777(18) Uani 1 1 d . . . . .
H39 H 0.451450 0.443064 0.451437 0.093 Uiso 1 1 calc R U . . .
C40 C 0.5525(4) 0.4733(3) 0.44242(18) 0.0770(18) Uani 1 1 d . . . . .
H40 H 0.549111 0.508316 0.450641 0.092 Uiso 1 1 calc R U . . .
C41 C 0.6140(4) 0.4503(2) 0.42770(17) 0.0695(16) Uani 1 1 d . . . . .
H41 H 0.658635 0.466544 0.423994 0.083 Uiso 1 1 calc R U . . .
C42 C 0.3787(4) 0.4837(2) 0.38130(18) 0.0724(17) Uani 1 1 d . . . . .
C43 C 0.4476(4) 0.4754(2) 0.36512(19) 0.0759(19) Uani 1 1 d . . . . .
C44 C 0.5037(4) 0.5117(3) 0.3638(2) 0.0816(19) Uani 1 1 d . . . . .
H44 H 0.502100 0.546749 0.372070 0.098 Uiso 1 1 calc R U . . .
C45 C 0.5630(4) 0.4870(3) 0.3479(2) 0.085(2) Uani 1 1 d . . . . .
H45 H 0.607860 0.502739 0.343649 0.102 Uiso 1 1 calc R U . . .
C46 C 0.5440(4) 0.4350(3) 0.33944(19) 0.084(2) Uani 1 1 d . . . . .
H46 H 0.573943 0.409761 0.328677 0.101 Uiso 1 1 calc R U . . .
C47 C 0.4747(4) 0.4272(3) 0.34951(18) 0.081(2) Uani 1 1 d . . . . .
H47 H 0.448695 0.395711 0.346737 0.097 Uiso 1 1 calc R U . . .
C48 C 0.1937(4) 0.4183(3) 0.32950(17) 0.0704(16) Uani 1 1 d . . . . .
C49 C 0.3926(5) 0.6239(3) 0.4436(2) 0.096(2) Uani 1 1 d . . . . .
H49 H 0.425599 0.613070 0.424269 0.115 Uiso 1 1 calc R U . . .
C50 C 0.4160(6) 0.5991(6) 0.4771(3) 0.152(5) Uani 1 1 d . . . . .
H50A H 0.392329 0.616167 0.497098 0.229 Uiso 1 1 calc R U . . .
H50B H 0.467406 0.602904 0.479592 0.229 Uiso 1 1 calc R U . . .
H50C H 0.403583 0.561945 0.476809 0.229 Uiso 1 1 calc R U . . .
C51 C 0.3916(6) 0.6829(4) 0.4457(3) 0.125(4) Uani 1 1 d . . . . .
H51A H 0.383553 0.697484 0.422109 0.188 Uiso 1 1 calc R U . . .
H51B H 0.437162 0.695421 0.454855 0.188 Uiso 1 1 calc R U . . .
H51C H 0.353456 0.694126 0.461590 0.188 Uiso 1 1 calc R U . . .
C52 C 0.2579(6) 0.4976(3) 0.4799(2) 0.107(2) Uani 1 1 d . . . . .
H52 H 0.271594 0.533619 0.487527 0.128 Uiso 1 1 calc R U . . .
C53 C 0.1874(9) 0.4869(8) 0.4964(5) 0.213(6) Uani 1 1 d . U . . .
H53A H 0.174328 0.450351 0.492351 0.320 Uiso 1 1 calc R U . . .
H53B H 0.151566 0.509794 0.485830 0.320 Uiso 1 1 calc R U . . .
H53C H 0.190101 0.493577 0.521877 0.320 Uiso 1 1 calc R U . . .
C54 C 0.3128(7) 0.4621(4) 0.4945(2) 0.131(3) Uani 1 1 d . . . . .
H54A H 0.311234 0.463194 0.520347 0.196 Uiso 1 1 calc R U . . .
H54B H 0.359696 0.473279 0.486312 0.196 Uiso 1 1 calc R U . . .
H54C H 0.303677 0.426346 0.486386 0.196 Uiso 1 1 calc R U . . .
C55 C 0.2889(5) 0.6467(3) 0.3539(3) 0.103(3) Uani 1 1 d . . . . .
H55 H 0.286718 0.667212 0.376362 0.123 Uiso 1 1 calc R U . . .
C56 C 0.3669(5) 0.6432(3) 0.3447(2) 0.098(2) Uani 1 1 d . . . . .
H56A H 0.373502 0.618342 0.325294 0.147 Uiso 1 1 calc R U . . .
H56B H 0.393538 0.631245 0.365458 0.147 Uiso 1 1 calc R U . . .
H56C H 0.384170 0.677669 0.337518 0.147 Uiso 1 1 calc R U . . .
C57 C 0.2454(6) 0.6739(4) 0.3298(4) 0.157(5) Uani 1 1 d . . . . .
H57A H 0.257451 0.711177 0.330354 0.235 Uiso 1 1 calc R U . . .
H57B H 0.195583 0.669381 0.336453 0.235 Uiso 1 1 calc R U . . .
H57C H 0.252988 0.660236 0.305938 0.235 Uiso 1 1 calc R U . . .
C58 C 0.3289(6) 0.5064(4) 0.2753(3) 0.109(3) Uani 1 1 d . . . . .
H58 H 0.322471 0.467957 0.278894 0.131 Uiso 1 1 calc R U . . .
C59 C 0.4042(6) 0.5152(5) 0.2706(3) 0.129(4) Uani 1 1 d . . . . .
H59A H 0.422579 0.491070 0.252702 0.194 Uiso 1 1 calc R U . . .
H59B H 0.428741 0.509090 0.293089 0.194 Uiso 1 1 calc R U . . .
H59C H 0.412210 0.551235 0.262956 0.194 Uiso 1 1 calc R U . . .
C60 C 0.2853(7) 0.5209(6) 0.2442(3) 0.151(5) Uani 1 1 d . . . . .
H60A H 0.282116 0.558996 0.242525 0.226 Uiso 1 1 calc R U . . .
H60B H 0.237676 0.506114 0.246713 0.226 Uiso 1 1 calc R U . . .
H60C H 0.307410 0.507059 0.222649 0.226 Uiso 1 1 calc R U . . .
C61 C 0.3196(6) 0.3421(3) 0.4223(2) 0.110(3) Uani 1 1 d . . . . .
H61 H 0.361646 0.358976 0.410980 0.132 Uiso 1 1 calc R U . . .
C62 C 0.2923(10) 0.3014(5) 0.3969(4) 0.192(7) Uani 1 1 d . . . . .
H62A H 0.248999 0.285739 0.406469 0.288 Uiso 1 1 calc R U . . .
H62B H 0.328352 0.274250 0.393729 0.288 Uiso 1 1 calc R U . . .
H62C H 0.281980 0.317820 0.374105 0.288 Uiso 1 1 calc R U . . .
C63 C 0.3423(8) 0.3216(5) 0.4550(3) 0.168(6) Uani 1 1 d . . . . .
H63A H 0.362689 0.349696 0.469363 0.252 Uiso 1 1 calc R U . . .
H63B H 0.378170 0.294649 0.450864 0.252 Uiso 1 1 calc R U . . .
H63C H 0.301757 0.306310 0.467428 0.252 Uiso 1 1 calc R U . . .
C64 C 0.070(2) 0.5665(12) 0.3107(9) 0.127(7) Uani 0.38(2) 1 d D U P A 1
H64 H 0.044720 0.556631 0.332952 0.152 Uiso 0.38(2) 1 calc R U P A 1
C64A C 0.0958(8) 0.5718(6) 0.2936(5) 0.104(5) Uani 0.62(2) 1 d D U P A 2
H64A H 0.107733 0.553763 0.270913 0.125 Uiso 0.62(2) 1 calc R U P A 2
C65 C 0.059(2) 0.6213(13) 0.3005(12) 0.142(11) Uani 0.38(2) 1 d D U P A 1
H65A H 0.054196 0.642808 0.321820 0.213 Uiso 0.38(2) 1 calc R U P A 1
H65B H 0.015178 0.624115 0.286457 0.213 Uiso 0.38(2) 1 calc R U P A 1
H65C H 0.099024 0.633496 0.286470 0.213 Uiso 0.38(2) 1 calc R U P A 1
C65A C 0.0808(16) 0.6259(8) 0.2836(8) 0.157(9) Uani 0.62(2) 1 d D U P A 2
H65D H 0.031239 0.628919 0.276100 0.235 Uiso 0.62(2) 1 calc R U P A 2
H65E H 0.111985 0.636335 0.264183 0.235 Uiso 0.62(2) 1 calc R U P A 2
H65F H 0.088964 0.648832 0.304006 0.235 Uiso 0.62(2) 1 calc R U P A 2
C66 C 0.059(2) 0.5276(13) 0.2811(10) 0.153(12) Uani 0.38(2) 1 d D U P A 1
H66A H 0.096509 0.531707 0.263434 0.230 Uiso 0.38(2) 1 calc R U P A 1
H66B H 0.012758 0.533821 0.269931 0.230 Uiso 0.38(2) 1 calc R U P A 1
H66C H 0.060218 0.492040 0.290659 0.230 Uiso 0.38(2) 1 calc R U P A 1
C66A C 0.0386(10) 0.5389(11) 0.3101(7) 0.152(9) Uani 0.62(2) 1 d D U P A 2
H66D H 0.040343 0.503559 0.300241 0.229 Uiso 0.62(2) 1 calc R U P A 2
H66E H -0.007803 0.554507 0.305149 0.229 Uiso 0.62(2) 1 calc R U P A 2
H66F H 0.045901 0.537294 0.335744 0.229 Uiso 0.62(2) 1 calc R U P A 2
C67 C 0.1150(13) 0.6046(11) 0.4095(8) 0.107(6) Uani 0.48(2) 1 d . U P B 1
H67 H 0.120985 0.604912 0.383208 0.129 Uiso 0.48(2) 1 calc R U P B 1
C67A C 0.1123(9) 0.5876(11) 0.4213(7) 0.111(6) Uani 0.52(2) 1 d D U P B 2
H67A H 0.103769 0.559263 0.403611 0.133 Uiso 0.52(2) 1 calc R U P B 2
C68 C 0.0644(17) 0.5650(13) 0.4194(11) 0.172(12) Uani 0.48(2) 1 d . U P B 1
H68A H 0.050797 0.569832 0.444158 0.257 Uiso 0.48(2) 1 calc R U P B 1
H68B H 0.085732 0.530404 0.416340 0.257 Uiso 0.48(2) 1 calc R U P B 1
H68C H 0.022275 0.567895 0.404344 0.257 Uiso 0.48(2) 1 calc R U P B 1
C68A C 0.0669(15) 0.5750(11) 0.4530(8) 0.153(9) Uani 0.52(2) 1 d . U P B 2
H68D H 0.081094 0.541176 0.462824 0.229 Uiso 0.52(2) 1 calc R U P B 2
H68E H 0.017013 0.573554 0.445863 0.229 Uiso 0.52(2) 1 calc R U P B 2
H68F H 0.073032 0.602219 0.471009 0.229 Uiso 0.52(2) 1 calc R U P B 2
C69 C 0.1079(18) 0.6615(10) 0.4233(9) 0.144(10) Uani 0.48(2) 1 d . U P B 1
H69A H 0.082587 0.682630 0.405759 0.216 Uiso 0.48(2) 1 calc R U P B 1
H69B H 0.155145 0.676193 0.427219 0.216 Uiso 0.48(2) 1 calc R U P B 1
H69C H 0.081383 0.661439 0.445549 0.216 Uiso 0.48(2) 1 calc R U P B 1
C69A C 0.0879(15) 0.6396(14) 0.4038(9) 0.155(10) Uani 0.52(2) 1 d . U P B 2
H69D H 0.117151 0.668407 0.412613 0.233 Uiso 0.52(2) 1 calc R U P B 2
H69E H 0.038144 0.646115 0.409638 0.233 Uiso 0.52(2) 1 calc R U P B 2
H69F H 0.093224 0.636894 0.378085 0.233 Uiso 0.52(2) 1 calc R U P B 2
C70 C 0.0931(13) 0.4067(8) 0.4268(7) 0.130(6) Uani 0.550(17) 1 d D U P C 1
H70 H 0.068200 0.418354 0.448734 0.156 Uiso 0.550(17) 1 calc R U P C 1
C70A C 0.0694(12) 0.4141(14) 0.4251(8) 0.163(9) Uani 0.450(17) 1 d D U P C 2
H70A H 0.068477 0.378342 0.414498 0.196 Uiso 0.450(17) 1 calc R U P C 2
C71 C 0.0411(16) 0.4211(12) 0.3938(8) 0.171(9) Uani 0.550(17) 1 d . U P C 1
H71A H 0.052008 0.398456 0.373710 0.257 Uiso 0.550(17) 1 calc R U P C 1
H71B H 0.048235 0.457704 0.387068 0.257 Uiso 0.550(17) 1 calc R U P C 1
H71C H -0.008376 0.415928 0.400957 0.257 Uiso 0.550(17) 1 calc R U P C 1
C71A C 0.005(2) 0.4462(17) 0.4127(11) 0.219(14) Uani 0.450(17) 1 d D U P C 2
H71D H -0.022560 0.457214 0.433210 0.328 Uiso 0.450(17) 1 calc R U P C 2
H71E H -0.024316 0.424694 0.397095 0.328 Uiso 0.450(17) 1 calc R U P C 2
H71F H 0.021772 0.477024 0.399735 0.328 Uiso 0.450(17) 1 calc R U P C 2
C72 C 0.0963(11) 0.3505(7) 0.4282(6) 0.138(7) Uani 0.550(17) 1 d D U P C 1
H72A H 0.140601 0.339768 0.439555 0.206 Uiso 0.550(17) 1 calc R U P C 1
H72B H 0.094370 0.336361 0.404169 0.206 Uiso 0.550(17) 1 calc R U P C 1
H72C H 0.055990 0.337299 0.441883 0.206 Uiso 0.550(17) 1 calc R U P C 1
C72A C 0.0638(17) 0.4112(14) 0.4657(7) 0.196(12) Uani 0.450(17) 1 d D U P C 2
H72D H 0.056922 0.446370 0.475295 0.294 Uiso 0.450(17) 1 calc R U P C 2
H72E H 0.107562 0.396225 0.475341 0.294 Uiso 0.450(17) 1 calc R U P C 2
H72F H 0.023537 0.389079 0.472266 0.294 Uiso 0.450(17) 1 calc R U P C 2
Cl1 Cl 0.8541(11) 0.5197(4) 0.4328(4) 0.181(7) Uani 0.25 1 d . . P . .
Cl2 Cl 0.9265(10) 0.4492(6) 0.4765(5) 0.182(6) Uani 0.25 1 d . . P . .
C73 C 0.874(2) 0.4591(13) 0.4397(11) 0.116(13) Uani 0.25 1 d . . P . .
H73A H 0.899102 0.445330 0.418676 0.139 Uiso 0.25 1 calc R U P . .
H73B H 0.829714 0.438854 0.442510 0.139 Uiso 0.25 1 calc R U P . .


_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 C26 2.043(7) . ?
Fe1 C27 2.025(7) . ?
Fe1 C28 2.035(7) . ?
Fe1 C29 2.039(7) . ?
Fe1 C30 2.028(7) . ?
Fe1 C31 2.038(8) . ?
Fe1 C32 2.051(7) . ?
Fe1 C33 2.044(7) . ?
Fe1 C34 2.030(8) . ?
Fe1 C35 2.022(8) . ?
Fe2 C37 2.026(6) . ?
Fe2 C38 2.039(6) . ?
Fe2 C39 2.038(7) . ?
Fe2 C40 2.032(7) . ?
Fe2 C41 2.032(6) . ?
Fe2 C43 2.035(6) . ?
Fe2 C44 2.036(6) . ?
Fe2 C45 2.043(7) . ?
Fe2 C46 2.046(7) . ?
Fe2 C47 2.031(7) . ?
Ti1 Ti2 3.1340(14) . ?
Ti1 O1 2.007(4) . ?
Ti1 O2 1.800(4) . ?
Ti1 O3 1.815(5) . ?
Ti1 O8 1.984(4) . ?
Ti1 O9 2.053(4) . ?
Ti1 O13 2.137(4) . ?
Ti2 Ti3 3.0789(16) . ?
Ti2 O1 2.012(4) . ?
Ti2 O4 1.817(4) . ?
Ti2 O5 1.788(4) . ?
Ti2 O6 2.143(4) . ?
Ti2 O7 2.025(4) . ?
Ti2 O8 2.004(4) . ?
Ti3 O7 1.991(4) . ?
Ti3 O8 1.853(4) . ?
Ti3 O10 2.053(4) . ?
Ti3 O11 1.771(5) . ?
Ti3 O12 1.789(5) . ?
Ti4 Ti5 3.1380(16) . ?
Ti4 Ti6 3.0872(17) . ?
Ti4 O14 1.819(6) . ?
Ti4 O15 1.795(5) . ?
Ti4 O16 2.016(5) . ?
Ti4 O17 2.141(5) . ?
Ti4 O18 2.040(4) . ?
Ti4 O20 2.018(4) . ?
Ti5 O16 2.010(5) . ?
Ti5 O19 1.815(5) . ?
Ti5 O20 1.996(4) . ?
Ti5 O21 2.109(6) . ?
Ti5 O24 2.045(4) . ?
Ti5 O25 1.815(7) . ?
Ti6 O18 1.984(5) . ?
Ti6 O20 1.838(4) . ?
Ti6 O22 1.789(5) . ?
Ti6 O23 2.050(5) . ?
Ti6 O26 1.761(5) . ?
O1 C1 1.439(8) . ?
O2 C4 1.466(12) . ?
O3 C7 1.404(10) . ?
O4 C10 1.423(7) . ?
O5 C13 1.405(9) . ?
O6 C25 1.277(7) . ?
O7 C16 1.472(8) . ?
O9 C36 1.240(7) . ?
O10 C36 1.260(7) . ?
O11 C19 1.369(11) . ?
O12 C22 1.399(9) . ?
O13 C25 1.256(7) . ?
O14 C67 1.50(3) . ?
O14 C67A 1.366(16) . ?
O15 C49 1.405(9) . ?
O16 C52 1.453(9) . ?
O17 C42 1.277(8) . ?
O18 C55 1.432(9) . ?
O19 C61 1.434(11) . ?
O21 C42 1.271(8) . ?
O22 C58 1.406(11) . ?
O23 C48 1.263(8) . ?
O24 C48 1.250(7) . ?
O25 C70 1.28(2) . ?
O25 C70A 1.550(18) . ?
O26 C64 1.60(4) . ?
O26 C64A 1.367(15) . ?
C1 H1 1.0000 . ?
C1 C2 1.452(13) . ?
C1 C3 1.423(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.463(18) . ?
C4 C6 1.358(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.471(15) . ?
C7 C9 1.488(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.503(11) . ?
C10 C12 1.518(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.459(12) . ?
C13 C15 1.378(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.491(12) . ?
C16 C18 1.467(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.462(17) . ?
C19 C21 1.413(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.514(13) . ?
C22 C24 1.426(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.468(8) . ?
C26 C27 1.423(8) . ?
C26 C30 1.453(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.418(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.419(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.404(10) . ?
C31 C35 1.400(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.431(10) . ?
C33 C34 1.423(10) . ?
C33 C48 1.485(9) 4_655 ?
C34 H34 0.9500 . ?
C34 C35 1.404(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.493(8) . ?
C37 C38 1.405(9) . ?
C37 C41 1.437(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.408(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.415(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.454(10) . ?
C43 C44 1.411(10) . ?
C43 C47 1.458(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.419(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.417(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(11) . ?
C47 H47 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.484(12) . ?
C49 C51 1.514(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.496(17) . ?
C52 C54 1.485(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.516(12) . ?
C55 C57 1.411(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.450(14) . ?
C58 C60 1.483(14) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.508(15) . ?
C61 C63 1.409(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.470(19) . ?
C64 C66 1.513(19) . ?
C64A H64A 1.0000 . ?
C64A C65A 1.464(16) . ?
C64A C66A 1.505(17) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.44(3) . ?
C67 C69 1.55(4) . ?
C67A H67A 1.0000 . ?
C67A C68A 1.51(3) . ?
C67A C69A 1.56(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.63(3) . ?
C70 C72 1.441(17) . ?
C70A H70A 1.0000 . ?
C70A C71A 1.535(19) . ?
C70A C72A 1.542(19) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
Cl1 C73 1.62(3) . ?
Cl2 C73 1.73(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?

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
C26 Fe1 C32 158.9(3) . . ?
C26 Fe1 C33 158.2(3) . . ?
C27 Fe1 C26 40.9(2) . . ?
C27 Fe1 C28 40.4(3) . . ?
C27 Fe1 C29 68.6(3) . . ?
C27 Fe1 C30 69.6(3) . . ?
C27 Fe1 C31 159.8(3) . . ?
C27 Fe1 C32 158.9(3) . . ?
C27 Fe1 C33 122.8(3) . . ?
C27 Fe1 C34 107.7(3) . . ?
C28 Fe1 C26 68.5(3) . . ?
C28 Fe1 C29 40.7(3) . . ?
C28 Fe1 C31 157.8(3) . . ?
C28 Fe1 C32 123.2(3) . . ?
C28 Fe1 C33 108.5(3) . . ?
C29 Fe1 C26 69.0(3) . . ?
C29 Fe1 C32 107.5(3) . . ?
C29 Fe1 C33 123.8(3) . . ?
C30 Fe1 C26 41.8(3) . . ?
C30 Fe1 C28 68.9(3) . . ?
C30 Fe1 C29 40.8(3) . . ?
C30 Fe1 C31 105.6(3) . . ?
C30 Fe1 C32 121.9(3) . . ?
C30 Fe1 C33 159.1(3) . . ?
C30 Fe1 C34 157.6(3) . . ?
C31 Fe1 C26 122.7(3) . . ?
C31 Fe1 C29 121.3(4) . . ?
C31 Fe1 C32 40.1(3) . . ?
C31 Fe1 C33 68.5(3) . . ?
C33 Fe1 C32 40.9(3) . . ?
C34 Fe1 C26 121.6(3) . . ?
C34 Fe1 C28 124.3(3) . . ?
C34 Fe1 C29 160.6(3) . . ?
C34 Fe1 C31 68.8(4) . . ?
C34 Fe1 C32 68.6(3) . . ?
C34 Fe1 C33 40.9(3) . . ?
C35 Fe1 C26 107.5(3) . . ?
C35 Fe1 C27 124.3(3) . . ?
C35 Fe1 C28 160.8(4) . . ?
C35 Fe1 C29 157.2(4) . . ?
C35 Fe1 C30 121.4(3) . . ?
C35 Fe1 C31 40.3(3) . . ?
C35 Fe1 C32 67.3(3) . . ?
C35 Fe1 C33 67.8(3) . . ?
C35 Fe1 C34 40.5(3) . . ?
C37 Fe2 C38 40.4(3) . . ?
C37 Fe2 C39 67.9(3) . . ?
C37 Fe2 C40 68.2(2) . . ?
C37 Fe2 C41 41.5(2) . . ?
C37 Fe2 C43 159.1(3) . . ?
C37 Fe2 C44 159.7(3) . . ?
C37 Fe2 C45 124.6(3) . . ?
C37 Fe2 C46 109.3(3) . . ?
C37 Fe2 C47 123.3(3) . . ?
C38 Fe2 C45 160.1(3) . . ?
C38 Fe2 C46 123.6(3) . . ?
C39 Fe2 C38 40.4(3) . . ?
C39 Fe2 C45 158.6(3) . . ?
C39 Fe2 C46 158.6(3) . . ?
C40 Fe2 C38 67.7(3) . . ?
C40 Fe2 C39 39.8(3) . . ?
C40 Fe2 C41 40.7(3) . . ?
C40 Fe2 C43 120.6(3) . . ?
C40 Fe2 C44 106.8(3) . . ?
C40 Fe2 C45 124.0(3) . . ?
C40 Fe2 C46 160.9(3) . . ?
C41 Fe2 C38 69.0(3) . . ?
C41 Fe2 C39 68.3(3) . . ?
C41 Fe2 C43 156.7(3) . . ?
C41 Fe2 C44 121.9(3) . . ?
C41 Fe2 C45 108.4(3) . . ?
C41 Fe2 C46 124.7(3) . . ?
C43 Fe2 C38 122.0(3) . . ?
C43 Fe2 C39 105.8(3) . . ?
C43 Fe2 C44 40.6(3) . . ?
C43 Fe2 C45 68.4(3) . . ?
C43 Fe2 C46 68.8(3) . . ?
C44 Fe2 C38 157.7(3) . . ?
C44 Fe2 C39 121.7(3) . . ?
C44 Fe2 C45 40.7(3) . . ?
C44 Fe2 C46 68.6(3) . . ?
C45 Fe2 C46 40.5(3) . . ?
C47 Fe2 C38 107.8(3) . . ?
C47 Fe2 C39 122.8(3) . . ?
C47 Fe2 C40 158.0(3) . . ?
C47 Fe2 C41 159.9(3) . . ?
C47 Fe2 C43 42.0(3) . . ?
C47 Fe2 C44 68.8(3) . . ?
C47 Fe2 C45 67.5(3) . . ?
C47 Fe2 C46 39.5(3) . . ?
O1 Ti1 Ti2 38.81(12) . . ?
O1 Ti1 O9 162.19(17) . . ?
O1 Ti1 O13 87.75(17) . . ?
O2 Ti1 Ti2 136.45(18) . . ?
O2 Ti1 O1 101.1(2) . . ?
O2 Ti1 O3 97.4(2) . . ?
O2 Ti1 O8 167.6(2) . . ?
O2 Ti1 O9 94.5(2) . . ?
O2 Ti1 O13 85.0(2) . . ?
O3 Ti1 Ti2 100.94(14) . . ?
O3 Ti1 O1 93.94(19) . . ?
O3 Ti1 O8 94.86(18) . . ?
O3 Ti1 O9 92.4(2) . . ?
O3 Ti1 O13 176.7(2) . . ?
O8 Ti1 Ti2 38.42(11) . . ?
O8 Ti1 O1 76.60(16) . . ?
O8 Ti1 O9 86.32(16) . . ?
O8 Ti1 O13 82.74(15) . . ?
O9 Ti1 Ti2 123.52(12) . . ?
O9 Ti1 O13 85.11(17) . . ?
O13 Ti1 Ti2 78.62(10) . . ?
Ti3 Ti2 Ti1 71.42(3) . . ?
O1 Ti2 Ti1 38.70(12) . . ?
O1 Ti2 Ti3 110.11(12) . . ?
O1 Ti2 O6 83.66(17) . . ?
O1 Ti2 O7 148.68(17) . . ?
O4 Ti2 Ti1 103.68(14) . . ?
O4 Ti2 Ti3 98.57(15) . . ?
O4 Ti2 O1 98.53(19) . . ?
O4 Ti2 O6 177.5(2) . . ?
O4 Ti2 O7 94.87(19) . . ?
O4 Ti2 O8 94.75(18) . . ?
O5 Ti2 Ti1 140.52(16) . . ?
O5 Ti2 Ti3 139.27(16) . . ?
O5 Ti2 O1 105.1(2) . . ?
O5 Ti2 O4 95.76(19) . . ?
O5 Ti2 O6 84.84(18) . . ?
O5 Ti2 O7 101.5(2) . . ?
O5 Ti2 O8 169.12(18) . . ?
O6 Ti2 Ti1 77.23(11) . . ?
O6 Ti2 Ti3 79.45(12) . . ?
O7 Ti2 Ti1 110.50(12) . . ?
O7 Ti2 Ti3 39.53(11) . . ?
O7 Ti2 O6 82.60(17) . . ?
O8 Ti2 Ti1 37.97(11) . . ?
O8 Ti2 Ti3 35.36(11) . . ?
O8 Ti2 O1 76.04(17) . . ?
O8 Ti2 O6 84.54(15) . . ?
O8 Ti2 O7 74.74(16) . . ?
O7 Ti3 Ti2 40.34(12) . . ?
O7 Ti3 O10 164.89(18) . . ?
O8 Ti3 Ti2 38.75(11) . . ?
O8 Ti3 O7 78.93(16) . . ?
O8 Ti3 O10 86.69(16) . . ?
O10 Ti3 Ti2 124.89(12) . . ?
O11 Ti3 Ti2 119.42(17) . . ?
O11 Ti3 O7 100.1(2) . . ?
O11 Ti3 O8 121.0(2) . . ?
O11 Ti3 O10 91.2(2) . . ?
O11 Ti3 O12 114.4(3) . . ?
O12 Ti3 Ti2 113.58(18) . . ?
O12 Ti3 O7 96.0(2) . . ?
O12 Ti3 O8 124.5(2) . . ?
O12 Ti3 O10 88.27(19) . . ?
Ti6 Ti4 Ti5 71.43(4) . . ?
O14 Ti4 Ti5 103.22(18) . . ?
O14 Ti4 Ti6 100.16(17) . . ?
O14 Ti4 O16 96.7(2) . . ?
O14 Ti4 O17 178.1(2) . . ?
O14 Ti4 O18 95.0(2) . . ?
O14 Ti4 O20 95.8(2) . . ?
O15 Ti4 Ti5 139.46(16) . . ?
O15 Ti4 Ti6 138.92(18) . . ?
O15 Ti4 O14 96.7(2) . . ?
O15 Ti4 O16 104.6(2) . . ?
O15 Ti4 O17 84.7(2) . . ?
O15 Ti4 O18 102.4(2) . . ?
O15 Ti4 O20 167.1(2) . . ?
O16 Ti4 Ti5 38.73(13) . . ?
O16 Ti4 Ti6 110.15(13) . . ?
O16 Ti4 O17 84.2(2) . . ?
O16 Ti4 O18 148.97(19) . . ?
O16 Ti4 O20 76.44(17) . . ?
O17 Ti4 Ti5 76.36(12) . . ?
O17 Ti4 Ti6 77.95(13) . . ?
O18 Ti4 Ti5 110.46(13) . . ?
O18 Ti4 Ti6 39.24(13) . . ?
O18 Ti4 O17 83.45(18) . . ?
O20 Ti4 Ti5 38.32(11) . . ?
O20 Ti4 Ti6 34.85(12) . . ?
O20 Ti4 O17 82.68(18) . . ?
O20 Ti4 O18 73.83(17) . . ?
O16 Ti5 Ti4 38.87(13) . . ?
O16 Ti5 O21 89.8(2) . . ?
O16 Ti5 O24 162.24(19) . . ?
O19 Ti5 Ti4 138.24(17) . . ?
O19 Ti5 O16 103.6(2) . . ?
O19 Ti5 O20 166.2(3) . . ?
O19 Ti5 O21 84.0(2) . . ?
O19 Ti5 O24 92.0(2) . . ?
O19 Ti5 O25 97.6(3) . . ?
O20 Ti5 Ti4 38.84(12) . . ?
O20 Ti5 O16 77.09(17) . . ?
O20 Ti5 O21 82.15(18) . . ?
O20 Ti5 O24 85.71(17) . . ?
O21 Ti5 Ti4 79.55(12) . . ?
O24 Ti5 Ti4 123.45(13) . . ?
O24 Ti5 O21 83.49(19) . . ?
O25 Ti5 Ti4 102.26(19) . . ?
O25 Ti5 O16 94.7(2) . . ?
O25 Ti5 O20 96.1(2) . . ?
O25 Ti5 O21 174.8(2) . . ?
O25 Ti5 O24 91.4(2) . . ?
O18 Ti6 Ti4 40.57(13) . . ?
O18 Ti6 O23 165.68(18) . . ?
O20 Ti6 Ti4 38.87(13) . . ?
O20 Ti6 O18 79.15(18) . . ?
O20 Ti6 O23 86.94(18) . . ?
O22 Ti6 Ti4 113.03(18) . . ?
O22 Ti6 O18 96.6(2) . . ?
O22 Ti6 O20 124.3(2) . . ?
O22 Ti6 O23 88.4(2) . . ?
O23 Ti6 Ti4 125.23(13) . . ?
O26 Ti6 Ti4 120.0(2) . . ?
O26 Ti6 O18 99.1(2) . . ?
O26 Ti6 O20 121.5(3) . . ?
O26 Ti6 O22 114.1(3) . . ?
O26 Ti6 O23 91.0(2) . . ?
Ti1 O1 Ti2 102.50(19) . . ?
C1 O1 Ti1 120.7(4) . . ?
C1 O1 Ti2 134.1(4) . . ?
C4 O2 Ti1 139.7(6) . . ?
C7 O3 Ti1 139.3(5) . . ?
C10 O4 Ti2 139.0(4) . . ?
C13 O5 Ti2 163.5(5) . . ?
C25 O6 Ti2 129.9(4) . . ?
Ti3 O7 Ti2 100.13(16) . . ?
C16 O7 Ti2 128.5(4) . . ?
C16 O7 Ti3 129.8(4) . . ?
Ti1 O8 Ti2 103.62(19) . . ?
Ti3 O8 Ti1 141.9(2) . . ?
Ti3 O8 Ti2 105.89(18) . . ?
C36 O9 Ti1 136.2(4) . . ?
C36 O10 Ti3 136.3(4) . . ?
C19 O11 Ti3 157.8(7) . . ?
C22 O12 Ti3 140.3(6) . . ?
C25 O13 Ti1 128.8(4) . . ?
C67 O14 Ti4 135.2(12) . . ?
C67A O14 Ti4 142.6(11) . . ?
C49 O15 Ti4 149.5(5) . . ?
Ti5 O16 Ti4 102.40(19) . . ?
C52 O16 Ti4 123.7(4) . . ?
C52 O16 Ti5 129.9(5) . . ?
C42 O17 Ti4 130.5(5) . . ?
Ti6 O18 Ti4 100.20(18) . . ?
C55 O18 Ti4 125.6(5) . . ?
C55 O18 Ti6 133.6(5) . . ?
C61 O19 Ti5 141.8(6) . . ?
Ti5 O20 Ti4 102.84(18) . . ?
Ti6 O20 Ti4 106.3(2) . . ?
Ti6 O20 Ti5 142.8(2) . . ?
C42 O21 Ti5 128.1(5) . . ?
C58 O22 Ti6 142.4(6) . . ?
C48 O23 Ti6 135.6(4) . . ?
C48 O24 Ti5 136.9(4) . . ?
C70 O25 Ti5 142.5(11) . . ?
C70A O25 Ti5 155.2(14) . . ?
C64 O26 Ti6 147.0(14) . . ?
C64A O26 Ti6 160.1(8) . . ?
O1 C1 H1 106.0 . . ?
O1 C1 C2 109.2(7) . . ?
C2 C1 H1 106.0 . . ?
C3 C1 O1 115.2(7) . . ?
C3 C1 H1 106.0 . . ?
C3 C1 C2 113.6(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 H4 105.0 . . ?
C5 C4 O2 109.1(11) . . ?
C5 C4 H4 105.0 . . ?
C6 C4 O2 114.2(12) . . ?
C6 C4 H4 105.0 . . ?
C6 C4 C5 117.3(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 H7 107.7 . . ?
O3 C7 C8 108.9(10) . . ?
O3 C7 C9 110.2(8) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 114.5(10) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 H10 108.4 . . ?
O4 C10 C11 108.5(6) . . ?
O4 C10 C12 110.6(6) . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C12 112.4(7) . . ?
C12 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 C14 112.5(7) . . ?
C15 C13 O5 114.7(8) . . ?
C15 C13 C14 112.7(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 H16 107.7 . . ?
O7 C16 C17 109.3(7) . . ?
C17 C16 H16 107.7 . . ?
C18 C16 O7 111.8(7) . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 112.6(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O11 C19 H19 103.6 . . ?
O11 C19 C20 108.9(10) . . ?
O11 C19 C21 114.7(10) . . ?
C20 C19 H19 103.6 . . ?
C21 C19 H19 103.6 . . ?
C21 C19 C20 120.2(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C22 H22 106.0 . . ?
O12 C22 C23 111.0(8) . . ?
O12 C22 C24 111.4(9) . . ?
C23 C22 H22 106.0 . . ?
C24 C22 H22 106.0 . . ?
C24 C22 C23 115.8(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 117.1(5) . . ?
O13 C25 O6 124.9(6) . . ?
O13 C25 C26 118.0(5) . . ?
C25 C26 Fe1 123.3(5) . . ?
C27 C26 Fe1 68.9(4) . . ?
C27 C26 C25 127.3(6) . . ?
C27 C26 C30 107.1(6) . . ?
C30 C26 Fe1 68.5(4) . . ?
C30 C26 C25 125.3(6) . . ?
Fe1 C27 H27 125.5 . . ?
C26 C27 Fe1 70.2(4) . . ?
C26 C27 H27 125.7 . . ?
C28 C27 Fe1 70.2(4) . . ?
C28 C27 C26 108.6(6) . . ?
C28 C27 H27 125.7 . . ?
Fe1 C28 H28 126.7 . . ?
C27 C28 Fe1 69.4(4) . . ?
C27 C28 H28 125.6 . . ?
C27 C28 C29 108.7(6) . . ?
C29 C28 Fe1 69.8(4) . . ?
C29 C28 H28 125.6 . . ?
Fe1 C29 H29 127.1 . . ?
C28 C29 Fe1 69.5(4) . . ?
C28 C29 H29 125.8 . . ?
C28 C29 C30 108.3(6) . . ?
C30 C29 Fe1 69.2(4) . . ?
C30 C29 H29 125.8 . . ?
Fe1 C30 H30 125.5 . . ?
C26 C30 Fe1 69.7(4) . . ?
C26 C30 H30 126.4 . . ?
C29 C30 Fe1 70.0(4) . . ?
C29 C30 C26 107.2(6) . . ?
C29 C30 H30 126.4 . . ?
Fe1 C31 H31 125.6 . . ?
C32 C31 Fe1 70.4(4) . . ?
C32 C31 H31 126.4 . . ?
C35 C31 Fe1 69.2(4) . . ?
C35 C31 H31 126.4 . . ?
C35 C31 C32 107.3(7) . . ?
Fe1 C32 H32 127.0 . . ?
C31 C32 Fe1 69.4(4) . . ?
C31 C32 H32 125.8 . . ?
C31 C32 C33 108.3(7) . . ?
C33 C32 Fe1 69.3(4) . . ?
C33 C32 H32 125.8 . . ?
C32 C33 Fe1 69.8(4) . . ?
C32 C33 C48 125.4(6) . 4_655 ?
C34 C33 Fe1 69.0(4) . . ?
C34 C33 C32 107.5(6) . . ?
C34 C33 C48 127.0(7) . 4_655 ?
C48 C33 Fe1 123.7(5) 4_655 . ?
Fe1 C34 H34 125.4 . . ?
C33 C34 Fe1 70.1(4) . . ?
C33 C34 H34 126.6 . . ?
C35 C34 Fe1 69.4(5) . . ?
C35 C34 C33 106.8(8) . . ?
C35 C34 H34 126.6 . . ?
Fe1 C35 H35 126.2 . . ?
C31 C35 Fe1 70.5(5) . . ?
C31 C35 C34 110.2(7) . . ?
C31 C35 H35 124.9 . . ?
C34 C35 Fe1 70.0(4) . . ?
C34 C35 H35 124.9 . . ?
O9 C36 O10 126.3(6) . . ?
O9 C36 C37 118.6(5) . . ?
O10 C36 C37 115.2(6) . . ?
C36 C37 Fe2 124.0(4) . . ?
C38 C37 Fe2 70.3(3) . . ?
C38 C37 C36 127.3(5) . . ?
C38 C37 C41 108.5(5) . . ?
C41 C37 Fe2 69.5(3) . . ?
C41 C37 C36 124.2(6) . . ?
Fe2 C38 H38 126.4 . . ?
C37 C38 Fe2 69.3(3) . . ?
C37 C38 H38 126.2 . . ?
C37 C38 C39 107.6(6) . . ?
C39 C38 Fe2 69.7(4) . . ?
C39 C38 H38 126.2 . . ?
Fe2 C39 H39 126.1 . . ?
C38 C39 Fe2 69.8(4) . . ?
C38 C39 H39 125.7 . . ?
C40 C39 Fe2 69.9(4) . . ?
C40 C39 C38 108.6(6) . . ?
C40 C39 H39 125.7 . . ?
Fe2 C40 H40 126.4 . . ?
C39 C40 Fe2 70.3(4) . . ?
C39 C40 H40 125.2 . . ?
C39 C40 C41 109.5(6) . . ?
C41 C40 Fe2 69.6(4) . . ?
C41 C40 H40 125.2 . . ?
Fe2 C41 H41 125.8 . . ?
C37 C41 Fe2 69.0(3) . . ?
C37 C41 H41 127.1 . . ?
C40 C41 Fe2 69.6(4) . . ?
C40 C41 C37 105.8(6) . . ?
C40 C41 H41 127.1 . . ?
O17 C42 C43 117.3(6) . . ?
O21 C42 O17 124.8(7) . . ?
O21 C42 C43 117.9(6) . . ?
C42 C43 Fe2 122.8(5) . . ?
C42 C43 C47 127.4(7) . . ?
C44 C43 Fe2 69.8(4) . . ?
C44 C43 C42 126.2(6) . . ?
C44 C43 C47 106.3(7) . . ?
C47 C43 Fe2 68.9(4) . . ?
Fe2 C44 H44 126.1 . . ?
C43 C44 Fe2 69.7(4) . . ?
C43 C44 H44 125.9 . . ?
C43 C44 C45 108.2(6) . . ?
C45 C44 Fe2 69.9(4) . . ?
C45 C44 H44 125.9 . . ?
Fe2 C45 H45 126.6 . . ?
C44 C45 Fe2 69.4(4) . . ?
C44 C45 H45 125.8 . . ?
C46 C45 Fe2 69.8(4) . . ?
C46 C45 C44 108.3(7) . . ?
C46 C45 H45 125.8 . . ?
Fe2 C46 H46 126.4 . . ?
C45 C46 Fe2 69.6(4) . . ?
C45 C46 H46 125.8 . . ?
C47 C46 Fe2 69.7(4) . . ?
C47 C46 C45 108.3(7) . . ?
C47 C46 H46 125.8 . . ?
Fe2 C47 H47 126.1 . . ?
C43 C47 Fe2 69.1(4) . . ?
C43 C47 H47 125.6 . . ?
C46 C47 Fe2 70.8(4) . . ?
C46 C47 C43 108.8(7) . . ?
C46 C47 H47 125.6 . . ?
O23 C48 C33 117.2(6) . 4_655 ?
O24 C48 O23 126.7(6) . . ?
O24 C48 C33 116.1(6) . 4_655 ?
O15 C49 H49 108.8 . . ?
O15 C49 C50 108.9(7) . . ?
O15 C49 C51 108.8(8) . . ?
C50 C49 H49 108.8 . . ?
C50 C49 C51 112.6(9) . . ?
C51 C49 H49 108.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O16 C52 H52 106.1 . . ?
O16 C52 C53 119.3(10) . . ?
O16 C52 C54 107.9(8) . . ?
C53 C52 H52 106.1 . . ?
C54 C52 H52 106.1 . . ?
C54 C52 C53 110.6(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O18 C55 H55 105.4 . . ?
O18 C55 C56 109.4(6) . . ?
C56 C55 H55 105.4 . . ?
C57 C55 O18 113.8(8) . . ?
C57 C55 H55 105.4 . . ?
C57 C55 C56 116.5(9) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O22 C58 H58 106.7 . . ?
O22 C58 C59 110.9(9) . . ?
O22 C58 C60 111.3(9) . . ?
C59 C58 H58 106.7 . . ?
C59 C58 C60 114.1(9) . . ?
C60 C58 H58 106.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O19 C61 H61 107.2 . . ?
O19 C61 C62 108.5(9) . . ?
C62 C61 H61 107.2 . . ?
C63 C61 O19 112.6(9) . . ?
C63 C61 H61 107.2 . . ?
C63 C61 C62 113.9(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O26 C64 H64 113.1 . . ?
C65 C64 O26 101(3) . . ?
C65 C64 H64 113.1 . . ?
C65 C64 C66 114(3) . . ?
C66 C64 O26 101(3) . . ?
C66 C64 H64 113.1 . . ?
O26 C64A H64A 105.1 . . ?
O26 C64A C65A 114.8(15) . . ?
O26 C64A C66A 105.7(14) . . ?
C65A C64A H64A 105.1 . . ?
C65A C64A C66A 119.8(19) . . ?
C66A C64A H64A 105.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64A C66A H66D 109.5 . . ?
C64A C66A H66E 109.5 . . ?
C64A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
O14 C67 H67 109.7 . . ?
O14 C67 C69 100(2) . . ?
C68 C67 O14 106(2) . . ?
C68 C67 H67 109.7 . . ?
C68 C67 C69 121(3) . . ?
C69 C67 H67 109.7 . . ?
O14 C67A H67A 106.7 . . ?
O14 C67A C68A 116.6(19) . . ?
O14 C67A C69A 109.0(19) . . ?
C68A C67A H67A 106.7 . . ?
C68A C67A C69A 111(2) . . ?
C69A C67A H67A 106.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
O25 C70 H70 106.6 . . ?
O25 C70 C71 101.6(18) . . ?
O25 C70 C72 128(2) . . ?
C71 C70 H70 106.6 . . ?
C72 C70 H70 106.6 . . ?
C72 C70 C71 106(2) . . ?
O25 C70A H70A 110.7 . . ?
C71A C70A O25 119(3) . . ?
C71A C70A H70A 110.7 . . ?
C71A C70A C72A 106.2(17) . . ?
C72A C70A O25 99.1(19) . . ?
C72A C70A H70A 110.7 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70A C72A H72D 109.5 . . ?
C70A C72A H72E 109.5 . . ?
C70A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
Cl1 C73 Cl2 114(2) . . ?
Cl1 C73 H73A 108.8 . . ?
Cl1 C73 H73B 108.8 . . ?
Cl2 C73 H73A 108.8 . . ?
Cl2 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C26 C27 C28 59.9(5) . . . . ?
Fe1 C26 C30 C29 -60.2(5) . . . . ?
Fe1 C27 C28 C29 58.9(5) . . . . ?
Fe1 C28 C29 C30 58.4(5) . . . . ?
Fe1 C29 C30 C26 60.0(5) . . . . ?
Fe1 C31 C32 C33 58.5(5) . . . . ?
Fe1 C31 C35 C34 -58.9(6) . . . . ?
Fe1 C32 C33 C34 59.0(5) . . . . ?
Fe1 C32 C33 C48 -117.7(7) . . . 4_655 ?
Fe1 C33 C34 C35 60.1(6) . . . . ?
Fe1 C34 C35 C31 59.2(6) . . . . ?
Fe2 C37 C38 C39 -59.4(4) . . . . ?
Fe2 C37 C41 C40 60.2(4) . . . . ?
Fe2 C38 C39 C40 -59.3(5) . . . . ?
Fe2 C39 C40 C41 -58.8(5) . . . . ?
Fe2 C40 C41 C37 -59.9(4) . . . . ?
Fe2 C43 C44 C45 59.5(5) . . . . ?
Fe2 C43 C47 C46 -59.9(5) . . . . ?
Fe2 C44 C45 C46 59.1(5) . . . . ?
Fe2 C45 C46 C47 59.2(5) . . . . ?
Fe2 C46 C47 C43 58.8(4) . . . . ?
Ti1 Ti2 O4 C10 -154.3(6) . . . . ?
Ti1 Ti2 O5 C13 -73(2) . . . . ?
Ti1 O1 C1 C2 -94.5(9) . . . . ?
Ti1 O1 C1 C3 136.2(7) . . . . ?
Ti1 O2 C4 C5 80.5(14) . . . . ?
Ti1 O2 C4 C6 -146.1(10) . . . . ?
Ti1 O3 C7 C8 -96.5(12) . . . . ?
Ti1 O3 C7 C9 137.0(7) . . . . ?
Ti1 O9 C36 O10 -15.1(10) . . . . ?
Ti1 O9 C36 C37 165.2(4) . . . . ?
Ti1 O13 C25 O6 3.6(10) . . . . ?
Ti1 O13 C25 C26 -178.4(4) . . . . ?
Ti2 Ti1 O2 C4 87.0(11) . . . . ?
Ti2 Ti1 O3 C7 -40.6(9) . . . . ?
Ti2 Ti3 O8 Ti1 139.5(5) . . . . ?
Ti2 Ti3 O11 C19 68.0(17) . . . . ?
Ti2 Ti3 O12 C22 -148.2(8) . . . . ?
Ti2 O1 C1 C2 107.8(9) . . . . ?
Ti2 O1 C1 C3 -21.5(12) . . . . ?
Ti2 O4 C10 C11 170.2(6) . . . . ?
Ti2 O4 C10 C12 -66.1(10) . . . . ?
Ti2 O5 C13 C14 162.6(16) . . . . ?
Ti2 O5 C13 C15 32(3) . . . . ?
Ti2 O6 C25 O13 5.1(10) . . . . ?
Ti2 O6 C25 C26 -173.0(4) . . . . ?
Ti2 O7 C16 C17 153.4(6) . . . . ?
Ti2 O7 C16 C18 -81.2(8) . . . . ?
Ti3 Ti2 O4 C10 132.9(7) . . . . ?
Ti3 Ti2 O5 C13 57(2) . . . . ?
Ti3 O7 C16 C17 -43.8(9) . . . . ?
Ti3 O7 C16 C18 81.5(8) . . . . ?
Ti3 O10 C36 O9 2.7(10) . . . . ?
Ti3 O10 C36 C37 -177.6(4) . . . . ?
Ti3 O11 C19 C20 -54(2) . . . . ?
Ti3 O11 C19 C21 84.2(19) . . . . ?
Ti3 O12 C22 C23 -66.2(12) . . . . ?
Ti3 O12 C22 C24 163.2(8) . . . . ?
Ti4 Ti5 O19 C61 -86.9(9) . . . . ?
Ti4 Ti5 O25 C70 177(2) . . . . ?
Ti4 Ti5 O25 C70A 156(3) . . . . ?
Ti4 Ti6 O20 Ti5 -140.2(5) . . . . ?
Ti4 Ti6 O22 C58 151.7(9) . . . . ?
Ti4 Ti6 O26 C64 -78(2) . . . . ?
Ti4 Ti6 O26 C64A -146(3) . . . . ?
Ti4 O14 C67 C68 106(2) . . . . ?
Ti4 O14 C67 C69 -127.4(17) . . . . ?
Ti4 O14 C67A C68A 124(2) . . . . ?
Ti4 O14 C67A C69A -110(2) . . . . ?
Ti4 O15 C49 C50 -97.1(12) . . . . ?
Ti4 O15 C49 C51 139.8(8) . . . . ?
Ti4 O16 C52 C53 101.2(11) . . . . ?
Ti4 O16 C52 C54 -131.6(7) . . . . ?
Ti4 O17 C42 O21 -8.5(9) . . . . ?
Ti4 O17 C42 C43 172.1(4) . . . . ?
Ti4 O18 C55 C56 86.1(9) . . . . ?
Ti4 O18 C55 C57 -141.6(9) . . . . ?
Ti5 Ti4 O14 C67 -81.3(16) . . . . ?
Ti5 Ti4 O14 C67A -45(2) . . . . ?
Ti5 Ti4 O15 C49 63.5(11) . . . . ?
Ti5 O16 C52 C53 -52.3(13) . . . . ?
Ti5 O16 C52 C54 75.0(10) . . . . ?
Ti5 O19 C61 C62 -86.8(12) . . . . ?
Ti5 O19 C61 C63 146.3(9) . . . . ?
Ti5 O21 C42 O17 -0.4(9) . . . . ?
Ti5 O21 C42 C43 179.0(4) . . . . ?
Ti5 O24 C48 O23 8.7(12) . . . . ?
Ti5 O24 C48 C33 -167.9(5) . . . 4_655 ?
Ti5 O25 C70 C71 -105(2) . . . . ?
Ti5 O25 C70 C72 16(4) . . . . ?
Ti5 O25 C70A C71A -120(3) . . . . ?
Ti5 O25 C70A C72A 126(3) . . . . ?
Ti6 Ti4 O14 C67 -8.2(16) . . . . ?
Ti6 Ti4 O14 C67A 28(2) . . . . ?
Ti6 Ti4 O15 C49 -63.0(10) . . . . ?
Ti6 O18 C55 C56 -83.2(8) . . . . ?
Ti6 O18 C55 C57 49.1(12) . . . . ?
Ti6 O22 C58 C59 -170.4(7) . . . . ?
Ti6 O22 C58 C60 61.5(13) . . . . ?
Ti6 O23 C48 O24 1.6(12) . . . . ?
Ti6 O23 C48 C33 178.2(4) . . . 4_655 ?
Ti6 O26 C64 C65 154(2) . . . . ?
Ti6 O26 C64 C66 -88(3) . . . . ?
Ti6 O26 C64A C65A -154(2) . . . . ?
Ti6 O26 C64A C66A 72(4) . . . . ?
O1 Ti1 O2 C4 106.0(11) . . . . ?
O1 Ti1 O3 C7 -79.2(9) . . . . ?
O1 Ti2 O4 C10 -115.2(7) . . . . ?
O1 Ti2 O5 C13 -92(2) . . . . ?
O2 Ti1 O3 C7 179.0(8) . . . . ?
O3 Ti1 O2 C4 -158.5(11) . . . . ?
O4 Ti2 O5 C13 167(2) . . . . ?
O5 Ti2 O4 C10 -8.9(7) . . . . ?
O6 Ti2 O5 C13 -10(2) . . . . ?
O6 C25 C26 Fe1 -86.7(7) . . . . ?
O6 C25 C26 C27 -174.3(6) . . . . ?
O6 C25 C26 C30 -0.8(10) . . . . ?
O7 Ti2 O4 C10 93.2(7) . . . . ?
O7 Ti2 O5 C13 71(2) . . . . ?
O7 Ti3 O8 Ti1 143.8(4) . . . . ?
O7 Ti3 O8 Ti2 4.36(17) . . . . ?
O7 Ti3 O11 C19 106.0(17) . . . . ?
O7 Ti3 O12 C22 174.0(8) . . . . ?
O8 Ti1 O2 C4 27.8(17) . . . . ?
O8 Ti1 O3 C7 -2.3(9) . . . . ?
O8 Ti2 O4 C10 168.3(7) . . . . ?
O8 Ti2 O5 C13 2(3) . . . . ?
O8 Ti3 O11 C19 22.9(17) . . . . ?
O8 Ti3 O12 C22 -105.3(8) . . . . ?
O9 Ti1 O2 C4 -65.4(11) . . . . ?
O9 Ti1 O3 C7 84.2(8) . . . . ?
O9 C36 C37 Fe2 83.9(7) . . . . ?
O9 C36 C37 C38 174.1(6) . . . . ?
O9 C36 C37 C41 -3.1(9) . . . . ?
O10 Ti3 O8 Ti1 -31.5(4) . . . . ?
O10 Ti3 O8 Ti2 -171.0(2) . . . . ?
O10 Ti3 O11 C19 -63.9(17) . . . . ?
O10 Ti3 O12 C22 -20.5(8) . . . . ?
O10 C36 C37 Fe2 -95.8(6) . . . . ?
O10 C36 C37 C38 -5.6(9) . . . . ?
O10 C36 C37 C41 177.2(5) . . . . ?
O11 Ti3 O8 Ti1 -120.9(4) . . . . ?
O11 Ti3 O8 Ti2 99.6(2) . . . . ?
O11 Ti3 O12 C22 70.0(8) . . . . ?
O12 Ti3 O8 Ti1 54.1(4) . . . . ?
O12 Ti3 O8 Ti2 -85.4(2) . . . . ?
O12 Ti3 O11 C19 -152.6(16) . . . . ?
O13 Ti1 O2 C4 19.3(11) . . . . ?
O13 C25 C26 Fe1 95.2(7) . . . . ?
O13 C25 C26 C27 7.5(10) . . . . ?
O13 C25 C26 C30 -178.9(6) . . . . ?
O14 Ti4 O15 C49 -177.0(10) . . . . ?
O15 Ti4 O14 C67 134.2(16) . . . . ?
O15 Ti4 O14 C67A 170(2) . . . . ?
O16 Ti4 O14 C67 -120.1(16) . . . . ?
O16 Ti4 O14 C67A -84(2) . . . . ?
O16 Ti4 O15 C49 84.3(10) . . . . ?
O16 Ti5 O19 C61 -108.2(9) . . . . ?
O16 Ti5 O25 C70 -144(2) . . . . ?
O16 Ti5 O25 C70A -166(3) . . . . ?
O17 Ti4 O15 C49 1.8(10) . . . . ?
O17 C42 C43 Fe2 95.8(6) . . . . ?
O17 C42 C43 C44 8.0(10) . . . . ?
O17 C42 C43 C47 -177.0(6) . . . . ?
O18 Ti4 O14 C67 31.1(16) . . . . ?
O18 Ti4 O14 C67A 67(2) . . . . ?
O18 Ti4 O15 C49 -80.3(10) . . . . ?
O18 Ti6 O20 Ti4 -5.9(2) . . . . ?
O18 Ti6 O20 Ti5 -146.1(4) . . . . ?
O18 Ti6 O22 C58 -169.7(9) . . . . ?
O18 Ti6 O26 C64 -115(2) . . . . ?
O18 Ti6 O26 C64A 177(3) . . . . ?
O19 Ti5 O25 C70 -40(2) . . . . ?
O19 Ti5 O25 C70A -61(3) . . . . ?
O20 Ti4 O14 C67 -43.1(16) . . . . ?
O20 Ti4 O14 C67A -7(2) . . . . ?
O20 Ti4 O15 C49 -8.9(16) . . . . ?
O20 Ti5 O19 C61 -16.9(14) . . . . ?
O20 Ti5 O25 C70 138(2) . . . . ?
O20 Ti5 O25 C70A 117(3) . . . . ?
O20 Ti6 O22 C58 108.9(9) . . . . ?
O20 Ti6 O26 C64 -32(2) . . . . ?
O20 Ti6 O26 C64A -100(3) . . . . ?
O21 Ti5 O19 C61 -19.9(9) . . . . ?
O21 C42 C43 Fe2 -83.7(7) . . . . ?
O21 C42 C43 C44 -171.5(6) . . . . ?
O21 C42 C43 C47 3.6(10) . . . . ?
O22 Ti6 O20 Ti4 84.8(3) . . . . ?
O22 Ti6 O20 Ti5 -55.4(5) . . . . ?
O22 Ti6 O26 C64 143(2) . . . . ?
O22 Ti6 O26 C64A 75(3) . . . . ?
O23 Ti6 O20 Ti4 170.7(2) . . . . ?
O23 Ti6 O20 Ti5 30.5(4) . . . . ?
O23 Ti6 O22 C58 23.7(9) . . . . ?
O23 Ti6 O26 C64 55(2) . . . . ?
O23 Ti6 O26 C64A -13(3) . . . . ?
O24 Ti5 O19 C61 63.3(9) . . . . ?
O24 Ti5 O25 C70 52(2) . . . . ?
O24 Ti5 O25 C70A 31(3) . . . . ?
O25 Ti5 O19 C61 155.1(9) . . . . ?
O26 Ti6 O20 Ti4 -100.0(3) . . . . ?
O26 Ti6 O20 Ti5 119.8(4) . . . . ?
O26 Ti6 O22 C58 -66.6(10) . . . . ?
C25 C26 C27 Fe1 116.5(7) . . . . ?
C25 C26 C27 C28 176.4(7) . . . . ?
C25 C26 C30 Fe1 -116.4(7) . . . . ?
C25 C26 C30 C29 -176.7(6) . . . . ?
C26 C27 C28 Fe1 -59.9(5) . . . . ?
C26 C27 C28 C29 -1.0(8) . . . . ?
C27 C26 C30 Fe1 58.2(5) . . . . ?
C27 C26 C30 C29 -2.0(8) . . . . ?
C27 C28 C29 Fe1 -58.7(5) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C28 C29 C30 Fe1 -58.6(5) . . . . ?
C28 C29 C30 C26 1.4(8) . . . . ?
C30 C26 C27 Fe1 -58.0(5) . . . . ?
C30 C26 C27 C28 1.9(8) . . . . ?
C31 C32 C33 Fe1 -58.6(5) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C31 C32 C33 C48 -176.3(7) . . . 4_655 ?
C32 C31 C35 Fe1 60.4(6) . . . . ?
C32 C31 C35 C34 1.5(10) . . . . ?
C32 C33 C34 Fe1 -59.5(5) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 Fe1 -60.5(5) . . . . ?
C33 C34 C35 C31 -1.3(9) . . . . ?
C35 C31 C32 Fe1 -59.7(6) . . . . ?
C35 C31 C32 C33 -1.1(9) . . . . ?
C36 C37 C38 Fe2 -118.3(6) . . . . ?
C36 C37 C38 C39 -177.7(6) . . . . ?
C36 C37 C41 Fe2 117.9(6) . . . . ?
C36 C37 C41 C40 178.2(6) . . . . ?
C37 C38 C39 Fe2 59.1(4) . . . . ?
C37 C38 C39 C40 -0.2(8) . . . . ?
C38 C37 C41 Fe2 -59.7(4) . . . . ?
C38 C37 C41 C40 0.5(7) . . . . ?
C38 C39 C40 Fe2 59.3(5) . . . . ?
C38 C39 C40 C41 0.6(8) . . . . ?
C39 C40 C41 Fe2 59.2(5) . . . . ?
C39 C40 C41 C37 -0.7(8) . . . . ?
C41 C37 C38 Fe2 59.2(4) . . . . ?
C41 C37 C38 C39 -0.2(7) . . . . ?
C42 C43 C44 Fe2 116.5(6) . . . . ?
C42 C43 C44 C45 176.0(6) . . . . ?
C42 C43 C47 Fe2 -115.8(6) . . . . ?
C42 C43 C47 C46 -175.7(6) . . . . ?
C43 C44 C45 Fe2 -59.4(5) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C44 C43 C47 Fe2 60.0(5) . . . . ?
C44 C43 C47 C46 0.1(8) . . . . ?
C44 C45 C46 Fe2 -58.8(5) . . . . ?
C44 C45 C46 C47 0.3(8) . . . . ?
C45 C46 C47 Fe2 -59.1(5) . . . . ?
C45 C46 C47 C43 -0.3(8) . . . . ?
C47 C43 C44 Fe2 -59.4(4) . . . . ?
C47 C43 C44 C45 0.1(8) . . . . ?
C48 C33 C34 Fe1 117.1(7) 4_655 . . . ?
C48 C33 C34 C35 177.2(7) 4_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2164046'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2022-08-24 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C166 H278 Fe2 N6 O68 Ti18, 2[C3H7OH]'
_chemical_formula_sum            'C172 H294 Fe2 N6 O70 Ti18'
_chemical_formula_weight         4540.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8214(4)
_cell_length_b                   20.1358(6)
_cell_length_c                   21.7220(5)
_cell_angle_alpha                95.208(2)
_cell_angle_beta                 96.328(2)
_cell_angle_gamma                96.811(2)
_cell_volume                     5503.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14988
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      75.8510
_cell_measurement_theta_min      3.4540
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    6.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56252
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      297.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -40.00   1.00    1.90    --  -48.20 -18.00 -47.00   60
  2  ω    -23.00   9.00   1.00    1.90    --  -48.20  18.00 120.00   32
  3  ω    -20.00  21.00   1.00    1.90    --   48.20 -18.00 -47.00   41
  4  ω     37.00 114.00   1.00    1.90    --   48.20  18.00 120.00   77
  5  ω    -27.00  27.00   1.00    1.90    --  -48.20  19.00 -90.00   54
  6  ω    -62.00  20.00   1.00    1.90    --  -48.20  57.00 150.00   82
  7  ω    -25.00  20.00   1.00    1.90    --   48.20 -19.00 -90.00   45
  8  ω   -161.00 -73.00   1.00   13.00    --  -86.25 -18.00 -47.00   88
  9  ω    -41.00 -15.00   1.00   13.00    --  -86.25  38.00 -90.00   26
 10  ω    -66.00 -17.00   1.00   13.00    --  -86.25  57.00 -60.00   49
 11  ω    -85.00 -15.00   1.00   13.00    --  -86.25 125.00   0.00   70
 12  ω    105.00 178.00   1.00   13.00    --  106.49  18.00 120.00   73
 13  ω     34.00  62.00   1.00   13.00    --  106.49 -57.00 150.00   28
 14  ω     40.00 104.00   1.00   13.00    --  106.49 -99.00-150.00   64
 15  ω     35.00 106.00   1.00   13.00    --  106.49 -99.00  30.00   71
 16  ω     45.00 111.00   1.00   13.00    --  106.49-125.00  30.00   66
 17  ω     34.00 106.00   1.00   13.00    --  106.49 -99.00-120.00   72
 18  ω     38.00 171.00   1.00   13.00    --  106.49   0.00 -90.00  133
 19  ω     40.00 110.00   1.00   13.00    --  106.49-125.00 -30.00   70
 20  ω     95.00 178.00   1.00   13.00    --  106.49  19.00  60.00   83
 21  ω     34.00 106.00   1.00   13.00    --  106.49 -99.00 150.00   72
 22  ω     41.00 103.00   1.00   13.00    --  106.49 -99.00 120.00   62
 23  ω     34.00 104.00   1.00   13.00    --  106.49 -99.00 -30.00   70
 24  ω     34.00 104.00   1.00   13.00    --  106.49 -99.00  90.00   70
 25  ω     39.00  66.00   1.00   13.00    --  106.49 -57.00 120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0671326000
_diffrn_orient_matrix_UB_12      -0.0642842000
_diffrn_orient_matrix_UB_13      0.0139814000
_diffrn_orient_matrix_UB_21      -0.0924768000
_diffrn_orient_matrix_UB_22      0.0404446000
_diffrn_orient_matrix_UB_23      0.0102811000
_diffrn_orient_matrix_UB_31      -0.0425111000
_diffrn_orient_matrix_UB_32      -0.0153395000
_diffrn_orient_matrix_UB_33      -0.0696246000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13137
_reflns_number_total             19247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         19247
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.038
_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)+(0.0762P)²+3.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-C82 = C82-C81
 1.5 with sigma of 0.02
 C81A-C82A = C82A-C83A
 1.5 with sigma of 0.02
 C81A-C83A
 2.5 with sigma of 0.02
 C83-C81
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C83) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C81A)
\\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C83A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O8, C81, C81A, C82, C82A, C83, C83A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O18, C20, C67, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=Sof(C82A)=Sof(H82A)=Sof(C83A)=
 Sof(H83D)=Sof(H83E)=Sof(H83F)=1-FVAR(1)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83A)=
 Sof(H83B)=Sof(H83C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C13(H13), C22(H22), C30(H30), C33(H33), C38(H38), C45(H45),
 C51(H51), C52(H52), C54(H54), C55(H55), C61(H61), C67(H67), C71(H71), C75(H75),
  C82(H82), C82A(H82A)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C21(H21), C23(H23), C25(H25), C27(H27), C29(H29), C35(H35),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48),
  C63(H63), C65(H65), C77(H77), C80(H80)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C),
 C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C81A(H81D,H81E,
 H81F), C83(H83A,H83B,H83C), C83A(H83D,H83E,H83F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55977(5) 0.47037(3) 0.74059(3) 0.04133(16) Uani 1 1 d . . . . .
Ti1 Ti 0.45712(6) 0.68862(4) 0.62054(4) 0.04402(19) Uani 1 1 d . . . . .
Ti2 Ti 0.73163(6) 0.72918(4) 0.68716(4) 0.0476(2) Uani 1 1 d . . . . .
Ti3 Ti 0.58502(7) 0.83326(4) 0.64875(4) 0.0527(2) Uani 1 1 d . . . . .
Ti4 Ti 0.14118(6) 0.32479(4) 0.71497(3) 0.03969(18) Uani 1 1 d . . . . .
Ti5 Ti 0.31597(6) 0.22927(4) 0.80906(4) 0.04572(19) Uani 1 1 d . . . . .
Ti6 Ti 0.09325(6) 0.17525(4) 0.74036(4) 0.04261(19) Uani 1 1 d . . . . .
Ti7 Ti 0.10676(7) 0.32146(4) 0.86645(4) 0.0472(2) Uani 1 1 d . . . . .
Ti8 Ti 0.29743(7) 0.24215(5) 0.94370(4) 0.0576(2) Uani 1 1 d . . . . .
Ti9 Ti -0.08648(7) 0.24002(5) 0.92395(4) 0.0595(2) Uani 1 1 d . . . . .
O1 O 0.2048(2) 0.24655(13) 0.74493(12) 0.0388(6) Uani 1 1 d . . . . .
O2 O 0.3795(2) 0.68408(17) 0.68446(15) 0.0554(8) Uani 1 1 d . . . . .
O3 O 0.3892(2) 0.32433(14) 0.80293(14) 0.0460(7) Uani 1 1 d . . . . .
O4 O -0.1334(3) 0.2856(2) 0.98662(17) 0.0803(12) Uani 1 1 d . . . . .
O5 O 0.0974(2) 0.34901(14) 0.78740(14) 0.0474(7) Uani 1 1 d . . . . .
O6 O -0.2141(3) 0.1864(2) 0.89384(16) 0.0658(9) Uani 1 1 d . . . . .
O7 O 0.0452(2) 0.22193(15) 0.81652(13) 0.0456(7) Uani 1 1 d . . . . .
O8 O 0.7976(3) 0.7302(2) 0.76264(18) 0.0793(11) Uani 1 1 d . . . . .
O9 O 0.5882(2) 0.73718(14) 0.66727(13) 0.0444(7) Uani 1 1 d . . . . .
O10 O -0.0245(3) 0.16989(18) 0.96909(15) 0.0620(9) Uani 1 1 d . . . . .
O11 O -0.0480(2) 0.12591(15) 0.74830(13) 0.0472(7) Uani 1 1 d . . . . .
O12 O 0.8126(3) 0.71190(17) 0.62783(17) 0.0618(9) Uani 1 1 d . . . . .
O13 O 0.7355(3) 0.82786(15) 0.68380(15) 0.0565(8) Uani 1 1 d . . . . .
O14 O 0.3011(3) 0.1702(2) 0.99311(17) 0.0704(10) Uani 1 1 d . . . . .
O15 O 0.4434(2) 0.78435(16) 0.60640(15) 0.0554(8) Uani 1 1 d . . . . .
O16 O 0.5205(2) 0.60216(14) 0.63674(13) 0.0457(7) Uani 1 1 d . . . . .
O17 O 0.0889(2) 0.38617(15) 0.66887(15) 0.0524(8) Uani 1 1 d . . . . .
O18 O 0.1010(3) 0.11392(16) 0.67572(15) 0.0567(8) Uani 1 1 d . . . . .
O19 O 0.6367(2) 0.79513(15) 0.56152(14) 0.0484(7) Uani 1 1 d . . . . .
O20 O 0.4050(2) 0.19740(16) 0.75958(16) 0.0568(8) Uani 1 1 d . . . . .
O21 O 0.1576(3) 0.39963(17) 0.91036(15) 0.0628(9) Uani 1 1 d . . . . .
O22 O 0.0702(3) 0.26955(16) 0.93881(14) 0.0543(8) Uani 1 1 d . . . . .
O23 O 0.5544(2) 0.68908(14) 0.54576(13) 0.0441(7) Uani 1 1 d . . . . .
O24 O 0.2859(2) 0.38015(14) 0.74134(13) 0.0422(6) Uani 1 1 d . . . . .
O25 O 0.3758(3) 0.20938(18) 0.88584(17) 0.0644(9) Uani 1 1 d . . . . .
O26 O -0.0504(3) 0.32147(17) 0.87805(15) 0.0587(8) Uani 1 1 d . . . . .
O27 O 0.2054(2) 0.14664(14) 0.79947(15) 0.0491(7) Uani 1 1 d . . . . .
O28 O 0.5385(3) 0.86264(18) 0.71915(17) 0.0689(10) Uani 1 1 d . . . . .
O29 O 0.6022(3) 0.91274(16) 0.61677(17) 0.0673(10) Uani 1 1 d . . . . .
O30 O 0.3714(3) 0.3112(2) 0.99226(18) 0.0828(12) Uani 1 1 d . . . . .
O31 O 0.2321(2) 0.28156(14) 0.87380(13) 0.0468(7) Uani 1 1 d . . . . .
O32 O 0.0349(2) 0.24431(15) 0.68649(13) 0.0448(7) Uani 1 1 d . . . . .
O33 O 0.3576(2) 0.64451(16) 0.56072(14) 0.0506(7) Uani 1 1 d . . . . .
O34 O 0.6836(2) 0.62792(15) 0.68721(15) 0.0528(8) Uani 1 1 d . . . . .
N1 N 0.7750(3) 0.70050(17) 0.37208(15) 0.0414(8) Uani 1 1 d . . . . .
N2 N -0.0495(3) 0.19413(19) 0.83592(17) 0.0487(9) Uani 1 1 d . . . . .
N3 N 0.1363(3) 0.2255(2) 0.96108(17) 0.0528(9) Uani 1 1 d . . . . .
C1 C 0.6719(3) 0.7252(2) 0.47680(18) 0.0400(9) Uani 1 1 d . . . . .
C2 C -0.1302(7) 0.3421(5) 1.0311(4) 0.118(3) Uani 1 1 d . . . . .
H2 H -0.182674 0.369892 1.015052 0.141 Uiso 1 1 calc R U . . .
C3 C 0.2286(6) 0.6091(4) 0.4725(3) 0.107(3) Uani 1 1 d . . . . .
H3A H 0.179874 0.591431 0.499321 0.160 Uiso 1 1 calc R U . . .
H3B H 0.215821 0.582659 0.432703 0.160 Uiso 1 1 calc R U . . .
H3C H 0.219016 0.654860 0.467180 0.160 Uiso 1 1 calc R U . . .
C4 C 0.5890(9) 1.0151(4) 0.5763(4) 0.138(4) Uani 1 1 d . . . . .
H4A H 0.631592 1.042522 0.610525 0.206 Uiso 1 1 calc R U . . .
H4B H 0.516952 1.008075 0.585006 0.206 Uiso 1 1 calc R U . . .
H4C H 0.592313 1.037256 0.539094 0.206 Uiso 1 1 calc R U . . .
C5 C 0.0672(5) 0.0740(3) 1.0384(3) 0.0744(16) Uani 1 1 d . . . . .
H5 H -0.006064 0.072308 1.034105 0.089 Uiso 1 1 calc R U . . .
C6 C 0.1154(6) 0.0279(3) 1.0708(3) 0.0824(18) Uani 1 1 d . . . . .
H6 H 0.074455 -0.005090 1.088137 0.099 Uiso 1 1 calc R U . . .
C7 C 0.4208(7) 0.1361(4) 0.6643(3) 0.106(2) Uani 1 1 d . . . . .
H7A H 0.450727 0.101587 0.685264 0.159 Uiso 1 1 calc R U . . .
H7B H 0.448732 0.139477 0.625290 0.159 Uiso 1 1 calc R U . . .
H7C H 0.345246 0.125157 0.656806 0.159 Uiso 1 1 calc R U . . .
C8 C 0.0313(8) 0.4863(4) 0.7106(4) 0.120(3) Uani 1 1 d . . . . .
H8A H 0.097750 0.510744 0.729393 0.180 Uiso 1 1 calc R U . . .
H8B H 0.001814 0.458832 0.739882 0.180 Uiso 1 1 calc R U . . .
H8C H -0.016574 0.517464 0.698778 0.180 Uiso 1 1 calc R U . . .
C9 C 0.3249(8) 0.8664(5) 0.5974(5) 0.156(4) Uani 1 1 d . . . . .
H9A H 0.306881 0.858568 0.638106 0.234 Uiso 1 1 calc R U . . .
H9B H 0.264553 0.878317 0.572657 0.234 Uiso 1 1 calc R U . . .
H9C H 0.382146 0.902489 0.601090 0.234 Uiso 1 1 calc R U . . .
C10 C 0.3964(8) 0.8686(6) 0.7776(5) 0.161(5) Uani 1 1 d . . . . .
H10A H 0.345051 0.832580 0.757135 0.242 Uiso 1 1 calc R U . . .
H10B H 0.389572 0.908570 0.757404 0.242 Uiso 1 1 calc R U . . .
H10C H 0.384866 0.876737 0.820437 0.242 Uiso 1 1 calc R U . . .
C11 C 0.0777(7) 0.4711(4) 0.6006(3) 0.103(2) Uani 1 1 d . . . . .
H11A H 0.035487 0.505716 0.590022 0.154 Uiso 1 1 calc R U . . .
H11B H 0.066438 0.435388 0.567215 0.154 Uiso 1 1 calc R U . . .
H11C H 0.151102 0.489494 0.607130 0.154 Uiso 1 1 calc R U . . .
C12 C -0.1188(5) 0.3629(3) 0.8454(3) 0.0846(19) Uani 1 1 d . . . . .
H12 H -0.103968 0.360807 0.802055 0.101 Uiso 1 1 calc R U . . .
C13 C 0.0474(8) 0.4450(4) 0.6572(4) 0.122(3) Uani 1 1 d . . . . .
H13 H -0.026101 0.426292 0.642474 0.147 Uiso 1 1 calc R U . . .
C14 C 0.8590(6) 0.6067(4) 0.5868(4) 0.103(2) Uani 1 1 d . . . . .
H14A H 0.835061 0.583378 0.620339 0.154 Uiso 1 1 calc R U . . .
H14B H 0.915391 0.585769 0.570905 0.154 Uiso 1 1 calc R U . . .
H14C H 0.801419 0.604920 0.554225 0.154 Uiso 1 1 calc R U . . .
C15 C 0.8285(7) 0.8976(4) 0.7759(4) 0.114(3) Uani 1 1 d . . . . .
H15A H 0.760021 0.903470 0.787818 0.171 Uiso 1 1 calc R U . . .
H15B H 0.876717 0.937797 0.789283 0.171 Uiso 1 1 calc R U . . .
H15C H 0.854089 0.860522 0.795074 0.171 Uiso 1 1 calc R U . . .
C16 C 0.6044(3) 0.5869(2) 0.6632(2) 0.0439(10) Uani 1 1 d . . . . .
C17 C 0.2596(8) 0.4659(4) 0.9971(4) 0.130(3) Uani 1 1 d . . . . .
H17A H 0.329664 0.487685 1.012168 0.194 Uiso 1 1 calc R U . . .
H17B H 0.244624 0.426785 1.018475 0.194 Uiso 1 1 calc R U . . .
H17C H 0.209169 0.496366 1.004623 0.194 Uiso 1 1 calc R U . . .
C18 C 0.2875(7) 0.0473(4) 0.8004(6) 0.167(5) Uani 1 1 d . . . . .
H18A H 0.261904 0.035157 0.757170 0.251 Uiso 1 1 calc R U . . .
H18B H 0.293608 0.007311 0.820745 0.251 Uiso 1 1 calc R U . . .
H18C H 0.355575 0.073929 0.804193 0.251 Uiso 1 1 calc R U . . .
C19 C -0.1418(4) 0.2747(3) 0.6821(3) 0.0808(17) Uani 1 1 d . . . . .
H19A H -0.144023 0.262489 0.723656 0.121 Uiso 1 1 calc R U . . .
H19B H -0.211537 0.265762 0.659543 0.121 Uiso 1 1 calc R U . . .
H19C H -0.116380 0.321699 0.683659 0.121 Uiso 1 1 calc R U . . .
C20 C 0.1342(9) 0.0090(5) 0.6280(6) 0.171(5) Uani 1 1 d . U . . .
H20A H 0.187348 0.030333 0.605841 0.256 Uiso 1 1 calc R U . . .
H20B H 0.100811 -0.031957 0.604089 0.256 Uiso 1 1 calc R U . . .
H20C H 0.166478 -0.001062 0.667498 0.256 Uiso 1 1 calc R U . . .
C21 C 0.6694(3) 0.6603(2) 0.44831(19) 0.0451(10) Uani 1 1 d . . . . .
H21 H 0.632671 0.624035 0.463791 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8201(5) 0.8831(3) 0.7050(4) 0.0863(19) Uani 1 1 d . . . . .
H22 H 0.801863 0.923305 0.686271 0.104 Uiso 1 1 calc R U . . .
C23 C 0.4298(4) 0.5022(2) 0.7735(2) 0.0475(10) Uani 1 1 d . . . . .
H23 H 0.370514 0.512319 0.749272 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6116(4) 0.5151(2) 0.6680(2) 0.0456(10) Uani 1 1 d . . . . .
C25 C 0.6954(4) 0.4863(2) 0.6997(2) 0.0525(11) Uani 1 1 d . . . . .
H25 H 0.759778 0.509206 0.718619 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5637(5) 0.2251(4) 0.7179(4) 0.112(3) Uani 1 1 d . . . . .
H26A H 0.575107 0.268019 0.742407 0.168 Uiso 1 1 calc R U . . .
H26B H 0.593470 0.229085 0.679498 0.168 Uiso 1 1 calc R U . . .
H26C H 0.597115 0.192967 0.740522 0.168 Uiso 1 1 calc R U . . .
C27 C 0.5461(4) 0.4439(2) 0.8285(2) 0.0485(10) Uani 1 1 d . . . . .
H27 H 0.576250 0.409377 0.846575 0.058 Uiso 1 1 calc R U . . .
C28 C 0.1907(5) 0.6718(4) 0.6665(4) 0.107(3) Uani 1 1 d . . . . .
H28A H 0.190307 0.718269 0.680732 0.161 Uiso 1 1 calc R U . . .
H28B H 0.127414 0.645904 0.675543 0.161 Uiso 1 1 calc R U . . .
H28C H 0.193688 0.667065 0.622368 0.161 Uiso 1 1 calc R U . . .
C29 C 0.5292(4) 0.4617(2) 0.6468(2) 0.0498(11) Uani 1 1 d . . . . .
H29 H 0.464556 0.466136 0.624504 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4724(7) 0.3463(5) 1.0188(4) 0.122(3) Uani 1 1 d . . . . .
H30 H 0.463171 0.393639 1.027772 0.146 Uiso 1 1 calc R U . . .
C31 C 0.0772(4) 0.1725(3) 0.9794(2) 0.0551(12) Uani 1 1 d . . . . .
C32 C 0.6164(3) 0.7373(2) 0.53278(19) 0.0418(9) Uani 1 1 d . . . . .
C33 C 0.3404(4) 0.6064(3) 0.5012(2) 0.0591(13) Uani 1 1 d . . . . .
H33 H 0.389307 0.626763 0.474543 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7454(8) 0.9565(4) 0.5629(4) 0.131(3) Uani 1 1 d . . . . .
H34A H 0.759545 0.975819 0.525417 0.197 Uiso 1 1 calc R U . . .
H34B H 0.768982 0.912968 0.562312 0.197 Uiso 1 1 calc R U . . .
H34C H 0.782436 0.985151 0.598289 0.197 Uiso 1 1 calc R U . . .
C35 C 0.5607(4) 0.4013(2) 0.6646(2) 0.0525(11) Uani 1 1 d . . . . .
H35 H 0.521103 0.359035 0.656473 0.063 Uiso 1 1 calc R U . . .
C36 C -0.1654(8) 0.3161(6) 1.0881(4) 0.161(5) Uani 1 1 d . . . . .
H36A H -0.130235 0.278020 1.097224 0.241 Uiso 1 1 calc R U . . .
H36B H -0.240542 0.302828 1.081588 0.241 Uiso 1 1 calc R U . . .
H36C H -0.148298 0.350697 1.122417 0.241 Uiso 1 1 calc R U . . .
C37 C 0.5929(4) 0.5116(3) 0.8316(2) 0.0551(12) Uani 1 1 d . . . . .
H37 H 0.659036 0.529472 0.852298 0.066 Uiso 1 1 calc R U . . .
C38 C 0.4982(9) 0.8509(5) 0.7746(4) 0.149(5) Uani 1 1 d . . . . .
H38 H 0.535925 0.891760 0.799022 0.179 Uiso 1 1 calc R U . . .
C39 C -0.2022(4) 0.1124(2) 0.8024(2) 0.0517(11) Uani 1 1 d . . . . .
C40 C 0.7272(3) 0.7770(2) 0.4515(2) 0.0454(10) Uani 1 1 d . . . . .
H40 H 0.731224 0.821043 0.469640 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6628(4) 0.4163(2) 0.6970(2) 0.0587(13) Uani 1 1 d . . . . .
H41 H 0.702695 0.385263 0.714012 0.070 Uiso 1 1 calc R U . . .
C42 C 0.2232(6) 0.0302(3) 1.0776(3) 0.0834(18) Uani 1 1 d . . . . .
H42 H 0.254878 -0.001068 1.099679 0.100 Uiso 1 1 calc R U . . .
C43 C -0.2515(4) 0.0609(3) 0.7592(3) 0.0620(13) Uani 1 1 d . . . . .
H43 H -0.214942 0.044810 0.727481 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9502(5) 0.7145(4) 0.5627(3) 0.094(2) Uani 1 1 d . . . . .
H44A H 0.901712 0.711918 0.525311 0.140 Uiso 1 1 calc R U . . .
H44B H 1.011652 0.694257 0.553552 0.140 Uiso 1 1 calc R U . . .
H44C H 0.970994 0.760756 0.578649 0.140 Uiso 1 1 calc R U . . .
C45 C -0.0691(4) 0.2344(3) 0.6499(2) 0.0587(12) Uani 1 1 d . . . . .
H45 H -0.097498 0.186741 0.647610 0.070 Uiso 1 1 calc R U . . .
C46 C -0.4078(4) 0.0563(3) 0.8076(3) 0.0781(17) Uani 1 1 d . . . . .
H46 H -0.476844 0.036981 0.809486 0.094 Uiso 1 1 calc R U . . .
C47 C 0.5209(4) 0.5476(2) 0.7975(2) 0.0547(12) Uani 1 1 d . . . . .
H47 H 0.531978 0.593097 0.791962 0.066 Uiso 1 1 calc R U . . .
C48 C 0.7218(3) 0.6502(2) 0.3969(2) 0.0467(10) Uani 1 1 d . . . . .
H48 H 0.720286 0.606438 0.378601 0.056 Uiso 1 1 calc R U . . .
C49 C -0.2574(4) 0.1364(3) 0.8497(2) 0.0581(12) Uani 1 1 d . . . . .
C50 C 0.3824(5) 0.8077(4) 0.5018(3) 0.0871(19) Uani 1 1 d . . . . .
H50A H 0.444071 0.839640 0.501107 0.131 Uiso 1 1 calc R U . . .
H50B H 0.323660 0.820651 0.476411 0.131 Uiso 1 1 calc R U . . .
H50C H 0.395834 0.763887 0.485986 0.131 Uiso 1 1 calc R U . . .
C51 C 0.2851(4) 0.6469(3) 0.6989(2) 0.0607(13) Uani 1 1 d . . . . .
H51 H 0.284572 0.599572 0.683588 0.073 Uiso 1 1 calc R U . . .
C52 C 0.6291(6) 0.9497(3) 0.5673(3) 0.090(2) Uani 1 1 d . . . . .
H52 H 0.592264 0.925372 0.528345 0.109 Uiso 1 1 calc R U . . .
C53 C -0.0580(4) 0.2519(3) 0.5841(2) 0.0690(15) Uani 1 1 d . . . . .
H53A H -0.031831 0.298785 0.585312 0.103 Uiso 1 1 calc R U . . .
H53B H -0.125779 0.242710 0.559232 0.103 Uiso 1 1 calc R U . . .
H53C H -0.009328 0.225365 0.566181 0.103 Uiso 1 1 calc R U . . .
C54 C 0.2525(6) 0.4450(3) 0.9279(3) 0.090(2) Uani 1 1 d . . . . .
H54 H 0.312463 0.420643 0.920580 0.108 Uiso 1 1 calc R U . . .
C55 C 0.4485(4) 0.2023(3) 0.7042(3) 0.0708(15) Uani 1 1 d . . . . .
H55 H 0.415864 0.236517 0.682300 0.085 Uiso 1 1 calc R U . . .
C56 C 0.4452(3) 0.4379(2) 0.79302(19) 0.0407(9) Uani 1 1 d . . . . .
C57 C 0.1295(4) 0.1239(3) 1.0117(2) 0.0603(13) Uani 1 1 d . . . . .
C58 C -0.2319(6) 0.3340(5) 0.8455(4) 0.126(3) Uani 1 1 d . . . . .
H58A H -0.250802 0.339901 0.886995 0.189 Uiso 1 1 calc R U . . .
H58B H -0.240675 0.286916 0.831184 0.189 Uiso 1 1 calc R U . . .
H58C H -0.276633 0.356631 0.818315 0.189 Uiso 1 1 calc R U . . .
C59 C 0.2385(4) 0.1254(3) 1.0186(2) 0.0614(13) Uani 1 1 d . . . . .
C60 C 0.2541(7) 0.5010(4) 0.8881(4) 0.117(3) Uani 1 1 d . . . . .
H60A H 0.199026 0.527630 0.896835 0.175 Uiso 1 1 calc R U . . .
H60B H 0.242867 0.483137 0.845096 0.175 Uiso 1 1 calc R U . . .
H60C H 0.321453 0.528659 0.896706 0.175 Uiso 1 1 calc R U . . .
C61 C 0.8978(4) 0.6780(3) 0.6101(3) 0.0729(16) Uani 1 1 d . . . . .
H61 H 0.949624 0.678807 0.646950 0.087 Uiso 1 1 calc R U . . .
C62 C 0.5443(8) 0.8056(5) 0.8107(4) 0.130(3) Uani 1 1 d . . . . .
H62A H 0.519972 0.808547 0.850924 0.195 Uiso 1 1 calc R U . . .
H62B H 0.619938 0.816471 0.815349 0.195 Uiso 1 1 calc R U . . .
H62C H 0.524811 0.760784 0.790442 0.195 Uiso 1 1 calc R U . . .
C63 C 0.2849(5) 0.0781(3) 1.0522(3) 0.0749(16) Uani 1 1 d . . . . .
H63 H 0.358097 0.079213 1.057387 0.090 Uiso 1 1 calc R U . . .
C64 C 0.3688(3) 0.3764(2) 0.77804(19) 0.0392(9) Uani 1 1 d . . . . .
C65 C -0.3631(4) 0.1081(3) 0.8512(3) 0.0735(16) Uani 1 1 d . . . . .
H65 H -0.401977 0.124483 0.881569 0.088 Uiso 1 1 calc R U . . .
C66 C -0.0959(8) 0.4337(4) 0.8721(4) 0.134(3) Uani 1 1 d . . . . .
H66A H -0.147192 0.459090 0.853080 0.201 Uiso 1 1 calc R U . . .
H66B H -0.026399 0.451782 0.864451 0.201 Uiso 1 1 calc R U . . .
H66C H -0.099301 0.436467 0.916183 0.201 Uiso 1 1 calc R U . . .
C67 C 0.0543(5) 0.0544(3) 0.6380(3) 0.0740(16) Uani 1 1 d . . . . .
H67 H -0.001008 0.031459 0.659227 0.089 Uiso 1 1 calc R U . . .
C68 C 0.5105(7) 0.3240(5) 1.0747(3) 0.131(3) Uani 1 1 d . . . . .
H68A H 0.522835 0.278001 1.067364 0.196 Uiso 1 1 calc R U . . .
H68B H 0.459301 0.327302 1.103532 0.196 Uiso 1 1 calc R U . . .
H68C H 0.575551 0.351303 1.091685 0.196 Uiso 1 1 calc R U . . .
C69 C 0.3618(5) 0.5361(3) 0.5074(3) 0.0798(17) Uani 1 1 d . . . . .
H69A H 0.433364 0.536494 0.526035 0.120 Uiso 1 1 calc R U . . .
H69B H 0.351885 0.511113 0.466968 0.120 Uiso 1 1 calc R U . . .
H69C H 0.313993 0.515447 0.533243 0.120 Uiso 1 1 calc R U . . .
C70 C 0.9229(6) 0.8659(4) 0.6838(6) 0.158(5) Uani 1 1 d . . . . .
H70A H 0.942756 0.827161 0.702641 0.237 Uiso 1 1 calc R U . . .
H70B H 0.977246 0.903258 0.696005 0.237 Uiso 1 1 calc R U . . .
H70C H 0.913975 0.856236 0.639299 0.237 Uiso 1 1 calc R U . . .
C71 C 0.2140(5) 0.0859(3) 0.8294(4) 0.0803(18) Uani 1 1 d . . . . .
H71 H 0.247557 0.100658 0.871930 0.096 Uiso 1 1 calc R U . . .
C72 C -0.0958(3) 0.1445(2) 0.7959(2) 0.0466(10) Uani 1 1 d . . . . .
C73 C 0.1126(5) 0.0493(3) 0.8357(3) 0.0867(19) Uani 1 1 d . . . . .
H73A H 0.068984 0.079497 0.853749 0.130 Uiso 1 1 calc R U . . .
H73B H 0.122536 0.014303 0.862140 0.130 Uiso 1 1 calc R U . . .
H73C H 0.078770 0.029800 0.795411 0.130 Uiso 1 1 calc R U . . .
C74 C -0.0239(7) 0.3839(4) 1.0382(4) 0.116(3) Uani 1 1 d . . . . .
H74A H -0.024622 0.423827 1.065840 0.173 Uiso 1 1 calc R U . . .
H74B H -0.008067 0.396176 0.998272 0.173 Uiso 1 1 calc R U . . .
H74C H 0.029148 0.358443 1.055145 0.173 Uiso 1 1 calc R U . . .
C75 C 0.3569(5) 0.8062(3) 0.5680(3) 0.0826(18) Uani 1 1 d . . . . .
H75 H 0.296630 0.771011 0.566411 0.099 Uiso 1 1 calc R U . . .
C76 C 0.5479(7) 0.3429(7) 0.9691(4) 0.170(5) Uani 1 1 d . . . . .
H76A H 0.615515 0.367635 0.985460 0.255 Uiso 1 1 calc R U . . .
H76B H 0.519470 0.362230 0.933130 0.255 Uiso 1 1 calc R U . . .
H76C H 0.556298 0.296874 0.957646 0.255 Uiso 1 1 calc R U . . .
C77 C -0.3542(4) 0.0326(3) 0.7619(3) 0.0741(16) Uani 1 1 d . . . . .
H77 H -0.386228 -0.002535 0.732627 0.089 Uiso 1 1 calc R U . . .
C78 C 0.0066(9) 0.0703(5) 0.5776(4) 0.143(3) Uani 1 1 d . U . . .
H78A H -0.056727 0.090213 0.582909 0.215 Uiso 1 1 calc R U . . .
H78B H -0.010546 0.029864 0.549553 0.215 Uiso 1 1 calc R U . . .
H78C H 0.055751 0.101412 0.560759 0.215 Uiso 1 1 calc R U . . .
C79 C 0.2857(5) 0.6520(3) 0.7675(3) 0.0750(16) Uani 1 1 d . . . . .
H79A H 0.347262 0.634992 0.786035 0.113 Uiso 1 1 calc R U . . .
H79B H 0.223207 0.625960 0.777464 0.113 Uiso 1 1 calc R U . . .
H79C H 0.286868 0.698153 0.783340 0.113 Uiso 1 1 calc R U . . .
C80 C 0.7764(3) 0.7633(2) 0.39953(19) 0.0453(10) Uani 1 1 d . . . . .
H80 H 0.812055 0.798940 0.382640 0.054 Uiso 1 1 calc R U . . .
C81 C 0.8931(10) 0.6423(6) 0.8010(5) 0.123(5) Uani 0.701(9) 1 d D U P A 1
H81A H 0.852196 0.606972 0.772637 0.184 Uiso 0.701(9) 1 calc R U P A 1
H81B H 0.914796 0.624859 0.839409 0.184 Uiso 0.701(9) 1 calc R U P A 1
H81C H 0.954444 0.659690 0.783049 0.184 Uiso 0.701(9) 1 calc R U P A 1
C81A C 0.766(2) 0.6828(15) 0.8502(15) 0.108(9) Uani 0.299(9) 1 d D U P A 2
H81D H 0.690880 0.684688 0.844099 0.162 Uiso 0.299(9) 1 calc R U P A 2
H81E H 0.788130 0.681061 0.893626 0.162 Uiso 0.299(9) 1 calc R U P A 2
H81F H 0.781633 0.643431 0.826621 0.162 Uiso 0.299(9) 1 calc R U P A 2
C82 C 0.8304(12) 0.6948(7) 0.8128(5) 0.111(4) Uani 0.701(9) 1 d D U P A 1
H82 H 0.764859 0.663250 0.805538 0.133 Uiso 0.701(9) 1 calc R U P A 1
C82A C 0.8235(16) 0.7449(12) 0.8286(12) 0.088(5) Uani 0.299(9) 1 d D U P A 2
H82A H 0.792102 0.784740 0.842974 0.106 Uiso 0.299(9) 1 calc R U P A 2
C83 C 0.8052(15) 0.7215(9) 0.8710(5) 0.145(6) Uani 0.701(9) 1 d D U P A 1
H83A H 0.730893 0.725203 0.867935 0.218 Uiso 0.701(9) 1 calc R U P A 1
H83B H 0.844880 0.765205 0.882561 0.218 Uiso 0.701(9) 1 calc R U P A 1
H83C H 0.822730 0.692259 0.902043 0.218 Uiso 0.701(9) 1 calc R U P A 1
C83A C 0.9370(14) 0.7559(12) 0.8470(11) 0.093(7) Uani 0.299(9) 1 d D U P A 2
H83D H 0.963917 0.801384 0.841911 0.139 Uiso 0.299(9) 1 calc R U P A 2
H83E H 0.970440 0.725475 0.821333 0.139 Uiso 0.299(9) 1 calc R U P A 2
H83F H 0.951885 0.748081 0.889818 0.139 Uiso 0.299(9) 1 calc R U P A 2


_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 C23 2.032(5) . ?
Fe1 C24 2.020(4) . ?
Fe1 C25 2.043(5) . ?
Fe1 C27 2.050(4) . ?
Fe1 C29 2.020(4) . ?
Fe1 C35 2.061(5) . ?
Fe1 C37 2.052(5) . ?
Fe1 C41 2.063(5) . ?
Fe1 C47 2.041(5) . ?
Fe1 C56 2.039(4) . ?
Ti1 Ti3 3.1415(12) . ?
Ti1 O2 1.798(3) . ?
Ti1 O9 1.966(3) . ?
Ti1 O15 2.004(3) . ?
Ti1 O16 2.049(3) . ?
Ti1 O23 2.154(3) . ?
Ti1 O33 1.806(3) . ?
Ti2 Ti3 3.0867(12) . ?
Ti2 O8 1.757(4) . ?
Ti2 O9 1.871(3) . ?
Ti2 O12 1.778(3) . ?
Ti2 O13 1.990(3) . ?
Ti2 O34 2.059(3) . ?
Ti3 O9 2.016(3) . ?
Ti3 O13 2.013(4) . ?
Ti3 O15 2.039(4) . ?
Ti3 O19 2.180(3) . ?
Ti3 O28 1.779(3) . ?
Ti3 O29 1.801(3) . ?
Ti4 Ti6 3.1123(10) . ?
Ti4 Ti7 3.3735(11) . ?
Ti4 O1 1.986(3) . ?
Ti4 O5 1.775(3) . ?
Ti4 O17 1.803(3) . ?
Ti4 O24 2.043(3) . ?
Ti4 O32 1.994(3) . ?
Ti4 N1 2.322(3) 2_666 ?
Ti5 Ti6 3.0974(11) . ?
Ti5 Ti8 2.9508(12) . ?
Ti5 O1 1.965(3) . ?
Ti5 O3 2.052(3) . ?
Ti5 O20 1.786(3) . ?
Ti5 O25 1.855(3) . ?
Ti5 O27 2.033(3) . ?
Ti5 O31 2.139(3) . ?
Ti6 O1 1.890(3) . ?
Ti6 O7 2.020(3) . ?
Ti6 O11 1.993(3) . ?
Ti6 O18 1.803(3) . ?
Ti6 O27 1.993(3) . ?
Ti6 O32 2.052(3) . ?
Ti7 Ti9 3.2368(12) . ?
Ti7 O5 1.848(3) . ?
Ti7 O7 2.204(3) . ?
Ti7 O21 1.777(3) . ?
Ti7 O22 2.031(3) . ?
Ti7 O26 2.058(3) . ?
Ti7 O31 1.878(3) . ?
Ti8 O14 1.881(4) . ?
Ti8 O25 1.819(4) . ?
Ti8 O30 1.774(4) . ?
Ti8 O31 1.932(3) . ?
Ti8 N3 2.134(4) . ?
Ti9 O4 1.773(4) . ?
Ti9 O6 1.867(4) . ?
Ti9 O10 1.983(4) . ?
Ti9 O22 2.008(3) . ?
Ti9 O26 2.029(4) . ?
Ti9 N2 2.172(4) . ?
O2 C51 1.426(6) . ?
O3 C64 1.264(5) . ?
O4 C2 1.419(9) . ?
O6 C49 1.348(6) . ?
O7 N2 1.400(4) . ?
O8 C82 1.410(11) . ?
O8 C82A 1.43(3) . ?
O10 C31 1.292(6) . ?
O11 C72 1.307(5) . ?
O12 C61 1.424(6) . ?
O13 C22 1.461(6) . ?
O14 C59 1.334(6) . ?
O15 C75 1.449(6) . ?
O16 C16 1.248(5) . ?
O17 C13 1.388(7) . ?
O18 C67 1.418(6) . ?
O19 C32 1.255(5) . ?
O20 C55 1.387(6) . ?
O21 C54 1.426(8) . ?
O22 N3 1.379(5) . ?
O23 C32 1.253(5) . ?
O24 C64 1.270(5) . ?
O26 C12 1.454(6) . ?
O27 C71 1.447(6) . ?
O28 C38 1.392(7) . ?
O29 C52 1.411(7) . ?
O30 C30 1.432(8) . ?
O32 C45 1.457(5) . ?
O33 C33 1.423(6) . ?
O34 C16 1.262(5) . ?
N1 C48 1.342(5) . ?
N1 C80 1.346(5) . ?
N2 C72 1.302(6) . ?
N3 C31 1.351(6) . ?
C1 C21 1.390(6) . ?
C1 C32 1.491(6) . ?
C1 C40 1.381(6) . ?
C2 H2 0.9800 . ?
C2 C36 1.482(12) . ?
C2 C74 1.499(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C33 1.507(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C52 1.475(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(8) . ?
C5 C57 1.414(7) . ?
C6 H6 0.9300 . ?
C6 C42 1.368(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C55 1.504(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C13 1.414(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C75 1.443(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C38 1.399(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C13 1.454(9) . ?
C12 H12 0.9800 . ?
C12 C58 1.497(10) . ?
C12 C66 1.472(11) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C61 1.485(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C22 1.531(10) . ?
C16 C24 1.472(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C54 1.514(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C71 1.449(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C45 1.494(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C67 1.472(10) . ?
C21 H21 0.9300 . ?
C21 C48 1.377(6) . ?
C22 H22 0.9800 . ?
C22 C70 1.511(10) . ?
C23 H23 0.9300 . ?
C23 C47 1.414(7) . ?
C23 C56 1.426(6) . ?
C24 C25 1.421(6) . ?
C24 C29 1.421(6) . ?
C25 H25 0.9300 . ?
C25 C41 1.415(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C55 1.482(8) . ?
C27 H27 0.9300 . ?
C27 C37 1.416(7) . ?
C27 C56 1.418(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C51 1.494(8) . ?
C29 H29 0.9300 . ?
C29 C35 1.399(6) . ?
C30 H30 0.9800 . ?
C30 C68 1.391(10) . ?
C30 C76 1.529(13) . ?
C31 C57 1.442(7) . ?
C33 H33 0.9800 . ?
C33 C69 1.487(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C52 1.496(11) . ?
C35 H35 0.9300 . ?
C35 C41 1.402(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C47 1.426(7) . ?
C38 H38 0.9800 . ?
C38 C62 1.396(11) . ?
C39 C43 1.376(7) . ?
C39 C49 1.393(7) . ?
C39 C72 1.465(6) . ?
C40 H40 0.9300 . ?
C40 C80 1.375(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C63 1.367(8) . ?
C43 H43 0.9300 . ?
C43 C77 1.382(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C61 1.492(9) . ?
C45 H45 0.9800 . ?
C45 C53 1.522(7) . ?
C46 H46 0.9300 . ?
C46 C65 1.367(9) . ?
C46 C77 1.352(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C65 1.412(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C75 1.510(9) . ?
C51 H51 0.9800 . ?
C51 C79 1.483(7) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C60 1.481(10) . ?
C55 H55 0.9800 . ?
C56 C64 1.472(6) . ?
C57 C59 1.386(8) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C63 1.401(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63 0.9300 . ?
C65 H65 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67 0.9800 . ?
C67 C78 1.466(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71 0.9800 . ?
C71 C73 1.443(8) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75 0.9800 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C82 1.422(12) . ?
C81A H81D 0.9600 . ?
C81A H81E 0.9600 . ?
C81A H81F 0.9600 . ?
C81A C82A 1.514(18) . ?
C82 H82 0.9800 . ?
C82 C83 1.414(12) . ?
C82A H82A 0.9800 . ?
C82A C83A 1.452(17) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C83A H83D 0.9600 . ?
C83A H83E 0.9600 . ?
C83A H83F 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
C23 Fe1 C25 151.96(18) . . ?
C23 Fe1 C27 68.73(19) . . ?
C23 Fe1 C35 126.3(2) . . ?
C23 Fe1 C37 68.49(19) . . ?
C23 Fe1 C41 164.6(2) . . ?
C23 Fe1 C47 40.64(18) . . ?
C23 Fe1 C56 41.01(17) . . ?
C24 Fe1 C23 116.60(18) . . ?
C24 Fe1 C25 40.92(18) . . ?
C24 Fe1 C27 162.49(18) . . ?
C24 Fe1 C29 41.18(18) . . ?
C24 Fe1 C35 68.52(18) . . ?
C24 Fe1 C37 123.87(19) . . ?
C24 Fe1 C41 68.09(18) . . ?
C24 Fe1 C47 104.07(19) . . ?
C24 Fe1 C56 153.16(18) . . ?
C25 Fe1 C27 127.31(19) . . ?
C25 Fe1 C35 67.9(2) . . ?
C25 Fe1 C37 107.6(2) . . ?
C25 Fe1 C41 40.32(19) . . ?
C27 Fe1 C35 123.21(19) . . ?
C27 Fe1 C37 40.39(19) . . ?
C27 Fe1 C41 111.52(19) . . ?
C29 Fe1 C23 106.02(19) . . ?
C29 Fe1 C25 68.4(2) . . ?
C29 Fe1 C27 156.06(18) . . ?
C29 Fe1 C35 40.08(18) . . ?
C29 Fe1 C37 161.34(19) . . ?
C29 Fe1 C41 67.2(2) . . ?
C29 Fe1 C47 123.64(19) . . ?
C29 Fe1 C56 120.24(18) . . ?
C35 Fe1 C41 39.7(2) . . ?
C37 Fe1 C35 157.0(2) . . ?
C37 Fe1 C41 122.4(2) . . ?
C47 Fe1 C25 118.1(2) . . ?
C47 Fe1 C27 68.45(19) . . ?
C47 Fe1 C35 161.8(2) . . ?
C47 Fe1 C37 40.8(2) . . ?
C47 Fe1 C41 154.7(2) . . ?
C56 Fe1 C25 165.44(17) . . ?
C56 Fe1 C27 40.57(17) . . ?
C56 Fe1 C35 110.22(18) . . ?
C56 Fe1 C37 68.10(18) . . ?
C56 Fe1 C41 129.17(18) . . ?
C56 Fe1 C47 68.44(18) . . ?
O2 Ti1 Ti3 102.60(11) . . ?
O2 Ti1 O9 97.81(14) . . ?
O2 Ti1 O15 97.23(14) . . ?
O2 Ti1 O16 93.44(14) . . ?
O2 Ti1 O23 176.63(14) . . ?
O2 Ti1 O33 97.38(15) . . ?
O9 Ti1 Ti3 38.47(8) . . ?
O9 Ti1 O15 77.71(13) . . ?
O9 Ti1 O16 86.49(12) . . ?
O9 Ti1 O23 81.67(12) . . ?
O15 Ti1 Ti3 39.42(10) . . ?
O15 Ti1 O16 161.97(13) . . ?
O15 Ti1 O23 85.93(12) . . ?
O16 Ti1 Ti3 123.78(9) . . ?
O16 Ti1 O23 83.21(11) . . ?
O23 Ti1 Ti3 79.08(8) . . ?
O33 Ti1 Ti3 136.98(10) . . ?
O33 Ti1 O9 164.80(13) . . ?
O33 Ti1 O15 100.84(14) . . ?
O33 Ti1 O16 92.12(13) . . ?
O33 Ti1 O23 83.14(13) . . ?
O8 Ti2 Ti3 123.74(15) . . ?
O8 Ti2 O9 125.80(18) . . ?
O8 Ti2 O12 113.0(2) . . ?
O8 Ti2 O13 98.77(17) . . ?
O8 Ti2 O34 89.09(16) . . ?
O9 Ti2 Ti3 39.09(9) . . ?
O9 Ti2 O13 78.22(13) . . ?
O9 Ti2 O34 86.09(12) . . ?
O12 Ti2 Ti3 110.19(12) . . ?
O12 Ti2 O9 120.95(15) . . ?
O12 Ti2 O13 98.84(15) . . ?
O12 Ti2 O34 90.50(14) . . ?
O13 Ti2 Ti3 39.83(10) . . ?
O13 Ti2 O34 164.24(14) . . ?
O34 Ti2 Ti3 124.81(9) . . ?
Ti2 Ti3 Ti1 71.15(3) . . ?
O9 Ti3 Ti1 37.36(9) . . ?
O9 Ti3 Ti2 35.82(8) . . ?
O9 Ti3 O15 75.80(12) . . ?
O9 Ti3 O19 82.41(11) . . ?
O13 Ti3 Ti1 110.40(9) . . ?
O13 Ti3 Ti2 39.28(9) . . ?
O13 Ti3 O9 74.46(12) . . ?
O13 Ti3 O15 148.17(13) . . ?
O13 Ti3 O19 83.67(13) . . ?
O15 Ti3 Ti1 38.62(9) . . ?
O15 Ti3 Ti2 109.42(9) . . ?
O15 Ti3 O19 81.43(12) . . ?
O19 Ti3 Ti1 76.92(8) . . ?
O19 Ti3 Ti2 75.91(8) . . ?
O28 Ti3 Ti1 101.36(13) . . ?
O28 Ti3 Ti2 104.55(13) . . ?
O28 Ti3 O9 96.83(14) . . ?
O28 Ti3 O13 97.92(17) . . ?
O28 Ti3 O15 96.60(16) . . ?
O28 Ti3 O19 178.01(17) . . ?
O28 Ti3 O29 97.47(16) . . ?
O29 Ti3 Ti1 141.28(14) . . ?
O29 Ti3 Ti2 135.29(13) . . ?
O29 Ti3 O9 165.25(14) . . ?
O29 Ti3 O13 99.99(16) . . ?
O29 Ti3 O15 106.00(16) . . ?
O29 Ti3 O19 83.40(13) . . ?
Ti6 Ti4 Ti7 71.81(2) . . ?
O1 Ti4 Ti6 35.56(8) . . ?
O1 Ti4 Ti7 72.44(8) . . ?
O1 Ti4 O24 87.15(11) . . ?
O1 Ti4 O32 73.86(12) . . ?
O1 Ti4 N1 83.13(11) . 2_666 ?
O5 Ti4 Ti6 88.69(10) . . ?
O5 Ti4 Ti7 21.82(9) . . ?
O5 Ti4 O1 94.23(12) . . ?
O5 Ti4 O17 99.95(14) . . ?
O5 Ti4 O24 91.61(13) . . ?
O5 Ti4 O32 99.27(13) . . ?
O5 Ti4 N1 170.99(14) . 2_666 ?
O17 Ti4 Ti6 141.19(11) . . ?
O17 Ti4 Ti7 121.78(11) . . ?
O17 Ti4 O1 165.53(13) . . ?
O17 Ti4 O24 95.28(13) . . ?
O17 Ti4 O32 100.79(14) . . ?
O17 Ti4 N1 83.27(13) . 2_666 ?
O24 Ti4 Ti6 122.44(8) . . ?
O24 Ti4 Ti7 89.26(8) . . ?
O24 Ti4 N1 79.68(12) . 2_666 ?
O32 Ti4 Ti6 40.41(8) . . ?
O32 Ti4 Ti7 94.06(8) . . ?
O32 Ti4 O24 158.67(12) . . ?
O32 Ti4 N1 88.31(12) . 2_666 ?
N1 Ti4 Ti6 94.03(9) 2_666 . ?
N1 Ti4 Ti7 153.67(9) 2_666 . ?
Ti8 Ti5 Ti6 107.22(3) . . ?
O1 Ti5 Ti6 35.73(8) . . ?
O1 Ti5 Ti8 123.83(8) . . ?
O1 Ti5 O3 87.60(11) . . ?
O1 Ti5 O27 74.70(12) . . ?
O1 Ti5 O31 85.82(11) . . ?
O3 Ti5 Ti6 122.72(9) . . ?
O3 Ti5 Ti8 98.56(9) . . ?
O3 Ti5 O31 82.75(12) . . ?
O20 Ti5 Ti6 104.36(12) . . ?
O20 Ti5 Ti8 136.70(12) . . ?
O20 Ti5 O1 99.00(14) . . ?
O20 Ti5 O3 88.35(13) . . ?
O20 Ti5 O25 100.59(16) . . ?
O20 Ti5 O27 98.33(14) . . ?
O20 Ti5 O31 169.71(14) . . ?
O25 Ti5 Ti6 127.75(11) . . ?
O25 Ti5 Ti8 36.15(11) . . ?
O25 Ti5 O1 157.93(14) . . ?
O25 Ti5 O3 102.97(14) . . ?
O25 Ti5 O27 92.45(14) . . ?
O25 Ti5 O31 76.54(14) . . ?
O27 Ti5 Ti6 39.23(9) . . ?
O27 Ti5 Ti8 88.17(9) . . ?
O27 Ti5 O3 161.82(12) . . ?
O27 Ti5 O31 91.69(12) . . ?
O31 Ti5 Ti6 84.88(8) . . ?
O31 Ti5 Ti8 40.83(8) . . ?
Ti5 Ti6 Ti4 72.95(3) . . ?
O1 Ti6 Ti4 37.67(8) . . ?
O1 Ti6 Ti5 37.36(8) . . ?
O1 Ti6 O7 88.51(12) . . ?
O1 Ti6 O11 160.22(12) . . ?
O1 Ti6 O27 77.27(12) . . ?
O1 Ti6 O32 74.55(11) . . ?
O7 Ti6 Ti4 79.59(9) . . ?
O7 Ti6 Ti5 82.82(9) . . ?
O7 Ti6 O32 90.47(12) . . ?
O11 Ti6 Ti4 126.62(9) . . ?
O11 Ti6 Ti5 145.13(9) . . ?
O11 Ti6 O7 74.52(12) . . ?
O11 Ti6 O27 110.81(12) . . ?
O11 Ti6 O32 95.10(12) . . ?
O18 Ti6 Ti4 115.38(11) . . ?
O18 Ti6 Ti5 111.18(11) . . ?
O18 Ti6 O1 109.96(13) . . ?
O18 Ti6 O7 161.51(13) . . ?
O18 Ti6 O11 87.42(13) . . ?
O18 Ti6 O27 97.23(15) . . ?
O18 Ti6 O32 95.14(14) . . ?
O27 Ti6 Ti4 112.86(9) . . ?
O27 Ti6 Ti5 40.18(8) . . ?
O27 Ti6 O7 85.78(12) . . ?
O27 Ti6 O32 151.65(12) . . ?
O32 Ti6 Ti4 39.03(8) . . ?
O32 Ti6 Ti5 111.47(8) . . ?
Ti9 Ti7 Ti4 127.61(3) . . ?
O5 Ti7 Ti4 20.92(9) . . ?
O5 Ti7 Ti9 124.49(10) . . ?
O5 Ti7 O7 83.69(12) . . ?
O5 Ti7 O22 159.52(14) . . ?
O5 Ti7 O26 96.76(13) . . ?
O5 Ti7 O31 104.30(13) . . ?
O7 Ti7 Ti4 71.40(8) . . ?
O7 Ti7 Ti9 64.92(7) . . ?
O21 Ti7 Ti4 111.31(12) . . ?
O21 Ti7 Ti9 113.35(12) . . ?
O21 Ti7 O5 99.29(15) . . ?
O21 Ti7 O7 176.99(14) . . ?
O21 Ti7 O22 97.65(15) . . ?
O21 Ti7 O26 98.45(16) . . ?
O21 Ti7 O31 97.53(15) . . ?
O22 Ti7 Ti4 150.39(10) . . ?
O22 Ti7 Ti9 36.51(10) . . ?
O22 Ti7 O7 79.51(12) . . ?
O22 Ti7 O26 69.33(13) . . ?
O26 Ti7 Ti4 110.64(10) . . ?
O26 Ti7 Ti9 37.31(10) . . ?
O26 Ti7 O7 81.56(12) . . ?
O31 Ti7 Ti4 85.53(9) . . ?
O31 Ti7 Ti9 113.79(9) . . ?
O31 Ti7 O7 81.24(12) . . ?
O31 Ti7 O22 84.71(13) . . ?
O31 Ti7 O26 151.03(14) . . ?
O14 Ti8 Ti5 123.72(13) . . ?
O14 Ti8 O31 149.67(15) . . ?
O14 Ti8 N3 79.05(16) . . ?
O25 Ti8 Ti5 36.99(10) . . ?
O25 Ti8 O14 96.41(16) . . ?
O25 Ti8 O31 82.88(14) . . ?
O25 Ti8 N3 136.04(16) . . ?
O30 Ti8 Ti5 119.26(14) . . ?
O30 Ti8 O14 103.81(18) . . ?
O30 Ti8 O25 110.80(19) . . ?
O30 Ti8 O31 104.73(17) . . ?
O30 Ti8 N3 112.73(19) . . ?
O31 Ti8 Ti5 46.38(9) . . ?
O31 Ti8 N3 80.68(14) . . ?
N3 Ti8 Ti5 111.61(10) . . ?
O4 Ti9 Ti7 114.65(15) . . ?
O4 Ti9 O6 97.03(18) . . ?
O4 Ti9 O10 99.63(18) . . ?
O4 Ti9 O22 102.68(17) . . ?
O4 Ti9 O26 95.09(17) . . ?
O4 Ti9 N2 168.90(18) . . ?
O6 Ti9 Ti7 137.32(11) . . ?
O6 Ti9 O10 95.29(16) . . ?
O6 Ti9 O22 158.83(15) . . ?
O6 Ti9 O26 115.75(16) . . ?
O6 Ti9 N2 78.60(14) . . ?
O10 Ti9 Ti7 106.06(10) . . ?
O10 Ti9 O22 74.01(14) . . ?
O10 Ti9 O26 143.62(14) . . ?
O10 Ti9 N2 90.97(14) . . ?
O22 Ti9 Ti7 37.00(9) . . ?
O22 Ti9 O26 70.36(13) . . ?
O22 Ti9 N2 83.30(13) . . ?
O26 Ti9 Ti7 37.94(9) . . ?
O26 Ti9 N2 77.97(13) . . ?
N2 Ti9 Ti7 64.80(10) . . ?
Ti5 O1 Ti4 138.22(15) . . ?
Ti6 O1 Ti4 106.77(13) . . ?
Ti6 O1 Ti5 106.91(13) . . ?
C51 O2 Ti1 138.6(3) . . ?
C64 O3 Ti5 138.3(3) . . ?
C2 O4 Ti9 153.4(5) . . ?
Ti4 O5 Ti7 137.26(17) . . ?
C49 O6 Ti9 142.2(3) . . ?
Ti6 O7 Ti7 128.74(14) . . ?
N2 O7 Ti6 117.6(2) . . ?
N2 O7 Ti7 112.8(2) . . ?
C82 O8 Ti2 149.1(7) . . ?
C82A O8 Ti2 160.2(10) . . ?
Ti1 O9 Ti3 104.17(13) . . ?
Ti2 O9 Ti1 141.56(16) . . ?
Ti2 O9 Ti3 105.08(14) . . ?
C31 O10 Ti9 119.4(3) . . ?
C72 O11 Ti6 118.2(3) . . ?
C61 O12 Ti2 146.2(3) . . ?
Ti2 O13 Ti3 100.90(14) . . ?
C22 O13 Ti2 130.7(4) . . ?
C22 O13 Ti3 128.2(3) . . ?
C59 O14 Ti8 142.1(3) . . ?
Ti1 O15 Ti3 101.96(13) . . ?
C75 O15 Ti1 125.1(4) . . ?
C75 O15 Ti3 132.5(3) . . ?
C16 O16 Ti1 137.1(3) . . ?
C13 O17 Ti4 157.1(4) . . ?
C67 O18 Ti6 148.0(3) . . ?
C32 O19 Ti3 129.0(3) . . ?
C55 O20 Ti5 145.9(3) . . ?
C54 O21 Ti7 142.4(4) . . ?
Ti9 O22 Ti7 106.50(15) . . ?
N3 O22 Ti7 119.9(2) . . ?
N3 O22 Ti9 119.1(3) . . ?
C32 O23 Ti1 127.4(3) . . ?
C64 O24 Ti4 137.5(3) . . ?
Ti8 O25 Ti5 106.86(17) . . ?
Ti9 O26 Ti7 104.75(15) . . ?
C12 O26 Ti7 123.2(3) . . ?
C12 O26 Ti9 130.5(4) . . ?
Ti6 O27 Ti5 100.58(12) . . ?
C71 O27 Ti5 126.3(3) . . ?
C71 O27 Ti6 133.2(3) . . ?
C38 O28 Ti3 151.1(5) . . ?
C52 O29 Ti3 149.2(4) . . ?
C30 O30 Ti8 148.8(6) . . ?
Ti7 O31 Ti5 134.10(15) . . ?
Ti7 O31 Ti8 129.23(16) . . ?
Ti8 O31 Ti5 92.79(13) . . ?
Ti4 O32 Ti6 100.55(12) . . ?
C45 O32 Ti4 133.6(3) . . ?
C45 O32 Ti6 124.5(3) . . ?
C33 O33 Ti1 144.6(3) . . ?
C16 O34 Ti2 136.2(3) . . ?
C48 N1 Ti4 118.9(3) . 2_666 ?
C48 N1 C80 117.4(4) . . ?
C80 N1 Ti4 123.7(3) . 2_666 ?
O7 N2 Ti9 115.4(3) . . ?
C72 N2 Ti9 134.1(3) . . ?
C72 N2 O7 110.4(3) . . ?
O22 N3 Ti8 117.0(3) . . ?
C31 N3 Ti8 132.6(4) . . ?
C31 N3 O22 109.0(4) . . ?
C21 C1 C32 120.2(4) . . ?
C40 C1 C21 117.8(4) . . ?
C40 C1 C32 122.0(4) . . ?
O4 C2 H2 107.5 . . ?
O4 C2 C36 106.7(9) . . ?
O4 C2 C74 110.4(7) . . ?
C36 C2 H2 107.5 . . ?
C36 C2 C74 116.8(8) . . ?
C74 C2 H2 107.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C3 H3A 109.5 . . ?
C33 C3 H3B 109.5 . . ?
C33 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C52 C4 H4A 109.5 . . ?
C52 C4 H4B 109.5 . . ?
C52 C4 H4C 109.5 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C57 119.8(6) . . ?
C57 C5 H5 120.1 . . ?
C5 C6 H6 119.8 . . ?
C42 C6 C5 120.4(6) . . ?
C42 C6 H6 119.8 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C55 C7 H7A 109.5 . . ?
C55 C7 H7B 109.5 . . ?
C55 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C8 H8A 109.5 . . ?
C13 C8 H8B 109.5 . . ?
C13 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C75 C9 H9A 109.5 . . ?
C75 C9 H9B 109.5 . . ?
C75 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C38 C10 H10A 109.5 . . ?
C38 C10 H10B 109.5 . . ?
C38 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
O26 C12 H12 107.7 . . ?
O26 C12 C58 109.2(5) . . ?
O26 C12 C66 111.0(6) . . ?
C58 C12 H12 107.7 . . ?
C66 C12 H12 107.7 . . ?
C66 C12 C58 113.2(7) . . ?
O17 C13 C8 115.3(6) . . ?
O17 C13 C11 113.0(6) . . ?
O17 C13 H13 99.5 . . ?
C8 C13 C11 123.5(7) . . ?
C8 C13 H13 99.5 . . ?
C11 C13 H13 99.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C61 C14 H14A 109.5 . . ?
C61 C14 H14B 109.5 . . ?
C61 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C15 H15A 109.5 . . ?
C22 C15 H15B 109.5 . . ?
C22 C15 H15C 109.5 . . ?
O16 C16 O34 125.5(4) . . ?
O16 C16 C24 117.7(4) . . ?
O34 C16 C24 116.9(4) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C54 C17 H17A 109.5 . . ?
C54 C17 H17B 109.5 . . ?
C54 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C71 C18 H18A 109.5 . . ?
C71 C18 H18B 109.5 . . ?
C71 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C45 C19 H19A 109.5 . . ?
C45 C19 H19B 109.5 . . ?
C45 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
C1 C21 H21 120.4 . . ?
C48 C21 C1 119.3(4) . . ?
C48 C21 H21 120.4 . . ?
O13 C22 C15 109.4(5) . . ?
O13 C22 H22 108.5 . . ?
O13 C22 C70 109.9(5) . . ?
C15 C22 H22 108.5 . . ?
C70 C22 C15 112.0(8) . . ?
C70 C22 H22 108.5 . . ?
Fe1 C23 H23 125.6 . . ?
C47 C23 Fe1 70.0(3) . . ?
C47 C23 H23 126.1 . . ?
C47 C23 C56 107.8(4) . . ?
C56 C23 Fe1 69.8(2) . . ?
C56 C23 H23 126.1 . . ?
C16 C24 Fe1 120.5(3) . . ?
C25 C24 Fe1 70.4(2) . . ?
C25 C24 C16 127.6(4) . . ?
C25 C24 C29 106.9(4) . . ?
C29 C24 Fe1 69.4(2) . . ?
C29 C24 C16 125.2(4) . . ?
Fe1 C25 H25 126.0 . . ?
C24 C25 Fe1 68.7(2) . . ?
C24 C25 H25 126.3 . . ?
C41 C25 Fe1 70.6(3) . . ?
C41 C25 C24 107.4(4) . . ?
C41 C25 H25 126.3 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C55 C26 H26A 109.5 . . ?
C55 C26 H26B 109.5 . . ?
C55 C26 H26C 109.5 . . ?
Fe1 C27 H27 126.3 . . ?
C37 C27 Fe1 69.9(3) . . ?
C37 C27 H27 126.1 . . ?
C37 C27 C56 107.9(4) . . ?
C56 C27 Fe1 69.3(2) . . ?
C56 C27 H27 126.1 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C51 C28 H28A 109.5 . . ?
C51 C28 H28B 109.5 . . ?
C51 C28 H28C 109.5 . . ?
Fe1 C29 H29 125.2 . . ?
C24 C29 Fe1 69.4(2) . . ?
C24 C29 H29 125.4 . . ?
C35 C29 Fe1 71.5(3) . . ?
C35 C29 C24 109.1(4) . . ?
C35 C29 H29 125.4 . . ?
O30 C30 H30 107.1 . . ?
O30 C30 C76 108.1(7) . . ?
C68 C30 O30 113.2(7) . . ?
C68 C30 H30 107.1 . . ?
C68 C30 C76 113.8(9) . . ?
C76 C30 H30 107.1 . . ?
O10 C31 N3 117.4(5) . . ?
O10 C31 C57 123.4(5) . . ?
N3 C31 C57 119.1(5) . . ?
O19 C32 C1 116.0(4) . . ?
O23 C32 O19 127.2(4) . . ?
O23 C32 C1 116.8(4) . . ?
O33 C33 C3 108.9(5) . . ?
O33 C33 H33 108.6 . . ?
O33 C33 C69 110.0(4) . . ?
C3 C33 H33 108.6 . . ?
C69 C33 C3 111.9(5) . . ?
C69 C33 H33 108.6 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C52 C34 H34A 109.5 . . ?
C52 C34 H34B 109.5 . . ?
C52 C34 H34C 109.5 . . ?
Fe1 C35 H35 126.7 . . ?
C29 C35 Fe1 68.4(3) . . ?
C29 C35 H35 126.2 . . ?
C29 C35 C41 107.5(4) . . ?
C41 C35 Fe1 70.2(3) . . ?
C41 C35 H35 126.2 . . ?
C2 C36 H36A 109.5 . . ?
C2 C36 H36B 109.5 . . ?
C2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Fe1 C37 H37 126.7 . . ?
C27 C37 Fe1 69.7(3) . . ?
C27 C37 H37 125.9 . . ?
C27 C37 C47 108.1(4) . . ?
C47 C37 Fe1 69.2(3) . . ?
C47 C37 H37 125.9 . . ?
O28 C38 C10 114.1(8) . . ?
O28 C38 H38 96.1 . . ?
O28 C38 C62 117.5(7) . . ?
C10 C38 H38 96.1 . . ?
C62 C38 C10 125.1(8) . . ?
C62 C38 H38 96.1 . . ?
C43 C39 C49 119.1(4) . . ?
C43 C39 C72 120.1(4) . . ?
C49 C39 C72 120.6(5) . . ?
C1 C40 H40 120.1 . . ?
C80 C40 C1 119.8(4) . . ?
C80 C40 H40 120.1 . . ?
Fe1 C41 H41 126.9 . . ?
C25 C41 Fe1 69.1(3) . . ?
C25 C41 H41 125.5 . . ?
C35 C41 Fe1 70.0(3) . . ?
C35 C41 C25 109.0(4) . . ?
C35 C41 H41 125.5 . . ?
C6 C42 H42 119.6 . . ?
C63 C42 C6 120.7(6) . . ?
C63 C42 H42 119.6 . . ?
C39 C43 H43 119.3 . . ?
C39 C43 C77 121.3(5) . . ?
C77 C43 H43 119.3 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C61 C44 H44A 109.5 . . ?
C61 C44 H44B 109.5 . . ?
C61 C44 H44C 109.5 . . ?
O32 C45 C19 109.4(4) . . ?
O32 C45 H45 108.2 . . ?
O32 C45 C53 109.4(4) . . ?
C19 C45 H45 108.2 . . ?
C19 C45 C53 113.2(5) . . ?
C53 C45 H45 108.2 . . ?
C65 C46 H46 119.2 . . ?
C77 C46 H46 119.2 . . ?
C77 C46 C65 121.6(5) . . ?
Fe1 C47 H47 126.2 . . ?
C23 C47 Fe1 69.3(3) . . ?
C23 C47 C37 108.0(4) . . ?
C23 C47 H47 126.0 . . ?
C37 C47 Fe1 70.0(3) . . ?
C37 C47 H47 126.0 . . ?
N1 C48 C21 123.0(4) . . ?
N1 C48 H48 118.5 . . ?
C21 C48 H48 118.5 . . ?
O6 C49 C39 122.4(4) . . ?
O6 C49 C65 118.5(5) . . ?
C39 C49 C65 119.1(5) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C75 C50 H50A 109.5 . . ?
C75 C50 H50B 109.5 . . ?
C75 C50 H50C 109.5 . . ?
O2 C51 C28 109.7(5) . . ?
O2 C51 H51 108.4 . . ?
O2 C51 C79 109.2(4) . . ?
C28 C51 H51 108.4 . . ?
C79 C51 C28 112.7(5) . . ?
C79 C51 H51 108.4 . . ?
O29 C52 C4 107.7(6) . . ?
O29 C52 C34 111.7(6) . . ?
O29 C52 H52 108.1 . . ?
C4 C52 C34 112.8(7) . . ?
C4 C52 H52 108.1 . . ?
C34 C52 H52 108.1 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O21 C54 C17 107.6(6) . . ?
O21 C54 H54 108.1 . . ?
O21 C54 C60 109.6(6) . . ?
C17 C54 H54 108.1 . . ?
C60 C54 C17 115.1(6) . . ?
C60 C54 H54 108.1 . . ?
O20 C55 C7 108.9(5) . . ?
O20 C55 C26 109.6(5) . . ?
O20 C55 H55 108.0 . . ?
C7 C55 H55 108.0 . . ?
C26 C55 C7 114.2(6) . . ?
C26 C55 H55 108.0 . . ?
C23 C56 Fe1 69.2(2) . . ?
C23 C56 C64 125.2(4) . . ?
C27 C56 Fe1 70.1(2) . . ?
C27 C56 C23 108.2(4) . . ?
C27 C56 C64 126.5(4) . . ?
C64 C56 Fe1 126.0(3) . . ?
C5 C57 C31 118.6(5) . . ?
C59 C57 C5 119.2(5) . . ?
C59 C57 C31 122.1(5) . . ?
C12 C58 H58A 109.5 . . ?
C12 C58 H58B 109.5 . . ?
C12 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O14 C59 C57 121.9(5) . . ?
O14 C59 C63 118.6(5) . . ?
C57 C59 C63 119.4(5) . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O12 C61 C14 110.3(5) . . ?
O12 C61 C44 109.3(5) . . ?
O12 C61 H61 108.4 . . ?
C14 C61 C44 112.0(6) . . ?
C14 C61 H61 108.4 . . ?
C44 C61 H61 108.4 . . ?
C38 C62 H62A 109.5 . . ?
C38 C62 H62B 109.5 . . ?
C38 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C42 C63 C59 120.4(6) . . ?
C42 C63 H63 119.8 . . ?
C59 C63 H63 119.8 . . ?
O3 C64 O24 124.8(4) . . ?
O3 C64 C56 118.2(4) . . ?
O24 C64 C56 117.0(4) . . ?
C46 C65 C49 119.4(5) . . ?
C46 C65 H65 120.3 . . ?
C49 C65 H65 120.3 . . ?
C12 C66 H66A 109.5 . . ?
C12 C66 H66B 109.5 . . ?
C12 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O18 C67 C20 110.5(6) . . ?
O18 C67 H67 108.9 . . ?
O18 C67 C78 110.6(5) . . ?
C20 C67 H67 108.9 . . ?
C78 C67 C20 109.2(7) . . ?
C78 C67 H67 108.9 . . ?
C30 C68 H68A 109.5 . . ?
C30 C68 H68B 109.5 . . ?
C30 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C33 C69 H69A 109.5 . . ?
C33 C69 H69B 109.5 . . ?
C33 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C22 C70 H70A 109.5 . . ?
C22 C70 H70B 109.5 . . ?
C22 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O27 C71 C18 109.8(5) . . ?
O27 C71 H71 105.7 . . ?
C18 C71 H71 105.7 . . ?
C73 C71 O27 113.0(5) . . ?
C73 C71 C18 115.9(6) . . ?
C73 C71 H71 105.7 . . ?
O11 C72 C39 120.5(4) . . ?
N2 C72 O11 118.9(4) . . ?
N2 C72 C39 120.5(4) . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C2 C74 H74A 109.5 . . ?
C2 C74 H74B 109.5 . . ?
C2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O15 C75 C50 110.1(5) . . ?
O15 C75 H75 106.0 . . ?
C9 C75 O15 110.8(6) . . ?
C9 C75 C50 117.1(7) . . ?
C9 C75 H75 106.0 . . ?
C50 C75 H75 106.0 . . ?
C30 C76 H76A 109.5 . . ?
C30 C76 H76B 109.5 . . ?
C30 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C43 C77 H77 120.3 . . ?
C46 C77 C43 119.4(6) . . ?
C46 C77 H77 120.3 . . ?
C67 C78 H78A 109.5 . . ?
C67 C78 H78B 109.5 . . ?
C67 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C51 C79 H79A 109.5 . . ?
C51 C79 H79B 109.5 . . ?
C51 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N1 C80 C40 122.7(4) . . ?
N1 C80 H80 118.7 . . ?
C40 C80 H80 118.7 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C82A C81A H81D 109.5 . . ?
C82A C81A H81E 109.5 . . ?
C82A C81A H81F 109.5 . . ?
O8 C82 C81 117.8(9) . . ?
O8 C82 H82 92.0 . . ?
O8 C82 C83 114.0(10) . . ?
C81 C82 H82 92.0 . . ?
C83 C82 C81 127.8(10) . . ?
C83 C82 H82 92.0 . . ?
O8 C82A C81A 100(2) . . ?
O8 C82A H82A 109.7 . . ?
O8 C82A C83A 111.9(19) . . ?
C81A C82A H82A 109.7 . . ?
C83A C82A C81A 115.3(17) . . ?
C83A C82A H82A 109.7 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82A C83A H83D 109.5 . . ?
C82A C83A H83E 109.5 . . ?
C82A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C23 C47 C37 -59.6(3) . . . . ?
Fe1 C23 C56 C27 59.5(3) . . . . ?
Fe1 C23 C56 C64 -120.1(4) . . . . ?
Fe1 C24 C25 C41 60.2(3) . . . . ?
Fe1 C24 C29 C35 -60.7(3) . . . . ?
Fe1 C25 C41 C35 58.8(3) . . . . ?
Fe1 C27 C37 C47 58.7(3) . . . . ?
Fe1 C27 C56 C23 -58.9(3) . . . . ?
Fe1 C27 C56 C64 120.7(4) . . . . ?
Fe1 C29 C35 C41 -59.5(3) . . . . ?
Fe1 C35 C41 C25 -58.2(3) . . . . ?
Fe1 C37 C47 C23 59.1(3) . . . . ?
Fe1 C56 C64 O3 97.3(4) . . . . ?
Fe1 C56 C64 O24 -83.6(4) . . . . ?
Ti1 Ti3 O28 C38 29.0(12) . . . . ?
Ti1 Ti3 O29 C52 -58.2(9) . . . . ?
Ti1 O2 C51 C28 -75.7(7) . . . . ?
Ti1 O2 C51 C79 160.4(4) . . . . ?
Ti1 O15 C75 C9 138.7(6) . . . . ?
Ti1 O15 C75 C50 -90.2(6) . . . . ?
Ti1 O16 C16 O34 -4.2(7) . . . . ?
Ti1 O16 C16 C24 174.6(3) . . . . ?
Ti1 O23 C32 O19 1.7(6) . . . . ?
Ti1 O23 C32 C1 -177.8(3) . . . . ?
Ti1 O33 C33 C3 -158.9(5) . . . . ?
Ti1 O33 C33 C69 78.1(6) . . . . ?
Ti2 Ti3 O28 C38 -44.2(12) . . . . ?
Ti2 Ti3 O29 C52 63.5(9) . . . . ?
Ti2 O8 C82 C81 57(2) . . . . ?
Ti2 O8 C82 C83 -129.8(13) . . . . ?
Ti2 O8 C82A C81A 95(3) . . . . ?
Ti2 O8 C82A C83A -142.4(19) . . . . ?
Ti2 O12 C61 C14 83.0(8) . . . . ?
Ti2 O12 C61 C44 -153.4(5) . . . . ?
Ti2 O13 C22 C15 -76.8(6) . . . . ?
Ti2 O13 C22 C70 46.6(9) . . . . ?
Ti2 O34 C16 O16 -10.7(7) . . . . ?
Ti2 O34 C16 C24 170.4(3) . . . . ?
Ti3 Ti1 O2 C51 158.5(4) . . . . ?
Ti3 Ti1 O33 C33 85.7(5) . . . . ?
Ti3 Ti2 O8 C82 138.1(12) . . . . ?
Ti3 Ti2 O8 C82A 20(3) . . . . ?
Ti3 Ti2 O9 Ti1 138.4(3) . . . . ?
Ti3 Ti2 O12 C61 174.0(6) . . . . ?
Ti3 O13 C22 C15 97.8(6) . . . . ?
Ti3 O13 C22 C70 -138.8(6) . . . . ?
Ti3 O15 C75 C9 -50.6(8) . . . . ?
Ti3 O15 C75 C50 80.5(6) . . . . ?
Ti3 O19 C32 O23 5.9(6) . . . . ?
Ti3 O19 C32 C1 -174.7(3) . . . . ?
Ti3 O28 C38 C10 -116.3(10) . . . . ?
Ti3 O28 C38 C62 44(2) . . . . ?
Ti3 O29 C52 C4 163.2(7) . . . . ?
Ti3 O29 C52 C34 -72.4(10) . . . . ?
Ti4 Ti6 O1 Ti5 154.9(2) . . . . ?
Ti4 Ti6 O18 C67 -133.0(7) . . . . ?
Ti4 Ti7 O21 C54 -60.0(6) . . . . ?
Ti4 Ti7 O31 Ti5 -20.51(19) . . . . ?
Ti4 Ti7 O31 Ti8 -171.96(19) . . . . ?
Ti4 O17 C13 C8 -2(2) . . . . ?
Ti4 O17 C13 C11 148.3(8) . . . . ?
Ti4 O24 C64 O3 13.8(6) . . . . ?
Ti4 O24 C64 C56 -165.2(3) . . . . ?
Ti4 O32 C45 C19 -59.9(5) . . . . ?
Ti4 O32 C45 C53 64.6(5) . . . . ?
Ti4 N1 C48 C21 -179.7(3) 2_666 . . . ?
Ti4 N1 C80 C40 -179.2(3) 2_666 . . . ?
Ti5 Ti6 O1 Ti4 -154.9(2) . . . . ?
Ti5 Ti6 O18 C67 146.4(7) . . . . ?
Ti5 Ti8 O14 C59 -99.9(6) . . . . ?
Ti5 Ti8 O30 C30 -64.2(9) . . . . ?
Ti5 O3 C64 O24 -6.0(7) . . . . ?
Ti5 O3 C64 C56 173.0(3) . . . . ?
Ti5 O20 C55 C7 -119.5(6) . . . . ?
Ti5 O20 C55 C26 114.8(6) . . . . ?
Ti5 O27 C71 C18 -73.5(8) . . . . ?
Ti5 O27 C71 C73 155.3(5) . . . . ?
Ti6 Ti4 O5 Ti7 38.5(2) . . . . ?
Ti6 Ti4 O17 C13 118.2(13) . . . . ?
Ti6 Ti5 O20 C55 72.8(6) . . . . ?
Ti6 Ti5 O25 Ti8 -64.8(2) . . . . ?
Ti6 O7 N2 Ti9 173.13(15) . . . . ?
Ti6 O7 N2 C72 -6.1(4) . . . . ?
Ti6 O11 C72 N2 -0.1(5) . . . . ?
Ti6 O11 C72 C39 176.8(3) . . . . ?
Ti6 O18 C67 C20 -135.0(8) . . . . ?
Ti6 O18 C67 C78 104.0(8) . . . . ?
Ti6 O27 C71 C18 106.0(7) . . . . ?
Ti6 O27 C71 C73 -25.1(8) . . . . ?
Ti6 O32 C45 C19 104.4(4) . . . . ?
Ti6 O32 C45 C53 -131.1(4) . . . . ?
Ti7 Ti4 O17 C13 17.6(14) . . . . ?
Ti7 Ti9 O4 C2 -5.3(11) . . . . ?
Ti7 Ti9 O6 C49 42.9(6) . . . . ?
Ti7 O7 N2 Ti9 -16.3(3) . . . . ?
Ti7 O7 N2 C72 164.5(3) . . . . ?
Ti7 O21 C54 C17 -134.2(6) . . . . ?
Ti7 O21 C54 C60 99.8(7) . . . . ?
Ti7 O22 N3 Ti8 23.3(4) . . . . ?
Ti7 O22 N3 C31 -144.9(3) . . . . ?
Ti7 O26 C12 C58 159.5(5) . . . . ?
Ti7 O26 C12 C66 -75.0(7) . . . . ?
Ti8 Ti5 O20 C55 -151.4(6) . . . . ?
Ti8 O14 C59 C57 -0.9(9) . . . . ?
Ti8 O14 C59 C63 178.1(4) . . . . ?
Ti8 O30 C30 C68 -88.3(11) . . . . ?
Ti8 O30 C30 C76 38.7(13) . . . . ?
Ti8 N3 C31 O10 -160.7(3) . . . . ?
Ti8 N3 C31 C57 22.2(6) . . . . ?
Ti9 Ti7 O5 Ti4 -106.0(2) . . . . ?
Ti9 Ti7 O21 C54 148.1(6) . . . . ?
Ti9 Ti7 O31 Ti5 108.87(18) . . . . ?
Ti9 Ti7 O31 Ti8 -42.6(2) . . . . ?
Ti9 O4 C2 C36 -145.1(9) . . . . ?
Ti9 O4 C2 C74 -17.2(15) . . . . ?
Ti9 O6 C49 C39 -7.0(9) . . . . ?
Ti9 O6 C49 C65 173.8(4) . . . . ?
Ti9 O10 C31 N3 3.1(6) . . . . ?
Ti9 O10 C31 C57 -180.0(4) . . . . ?
Ti9 O22 N3 Ti8 157.26(17) . . . . ?
Ti9 O22 N3 C31 -10.9(4) . . . . ?
Ti9 O26 C12 C58 -3.9(8) . . . . ?
Ti9 O26 C12 C66 121.6(6) . . . . ?
Ti9 N2 C72 O11 -175.1(3) . . . . ?
Ti9 N2 C72 C39 8.0(7) . . . . ?
O1 Ti4 O5 Ti7 3.3(3) . . . . ?
O1 Ti4 O17 C13 -173.9(12) . . . . ?
O1 Ti5 O20 C55 36.7(6) . . . . ?
O1 Ti5 O25 Ti8 -30.2(5) . . . . ?
O1 Ti6 O18 C67 -173.6(7) . . . . ?
O2 Ti1 O33 C33 -156.8(5) . . . . ?
O3 Ti5 O20 C55 -50.6(6) . . . . ?
O3 Ti5 O25 Ti8 86.78(18) . . . . ?
O4 Ti9 O6 C49 -178.1(5) . . . . ?
O5 Ti4 O17 C13 17.8(13) . . . . ?
O5 Ti7 O21 C54 -77.8(6) . . . . ?
O5 Ti7 O31 Ti5 -29.8(2) . . . . ?
O5 Ti7 O31 Ti8 178.74(19) . . . . ?
O6 Ti9 O4 C2 -155.9(11) . . . . ?
O6 C49 C65 C46 -178.6(5) . . . . ?
O7 Ti6 O1 Ti4 -74.80(14) . . . . ?
O7 Ti6 O1 Ti5 80.10(14) . . . . ?
O7 Ti6 O18 C67 9.0(10) . . . . ?
O7 Ti7 O5 Ti4 -52.5(3) . . . . ?
O7 Ti7 O31 Ti5 51.3(2) . . . . ?
O7 Ti7 O31 Ti8 -100.1(2) . . . . ?
O7 N2 C72 O11 3.9(5) . . . . ?
O7 N2 C72 C39 -172.9(4) . . . . ?
O8 Ti2 O9 Ti1 -120.2(3) . . . . ?
O8 Ti2 O9 Ti3 101.4(2) . . . . ?
O8 Ti2 O12 C61 30.9(7) . . . . ?
O9 Ti1 O2 C51 -162.6(5) . . . . ?
O9 Ti1 O33 C33 21.3(9) . . . . ?
O9 Ti2 O8 C82 90.1(12) . . . . ?
O9 Ti2 O8 C82A -28(3) . . . . ?
O9 Ti2 O12 C61 -144.1(6) . . . . ?
O9 Ti3 O28 C38 -8.6(12) . . . . ?
O9 Ti3 O29 C52 17.1(13) . . . . ?
O10 Ti9 O4 C2 107.4(11) . . . . ?
O10 Ti9 O6 C49 -77.7(5) . . . . ?
O10 C31 C57 C5 -5.7(8) . . . . ?
O10 C31 C57 C59 175.7(5) . . . . ?
O11 Ti6 O1 Ti4 -44.2(4) . . . . ?
O11 Ti6 O1 Ti5 110.7(4) . . . . ?
O11 Ti6 O18 C67 -3.3(7) . . . . ?
O12 Ti2 O8 C82 -84.6(12) . . . . ?
O12 Ti2 O8 C82A 157(3) . . . . ?
O12 Ti2 O9 Ti1 54.1(3) . . . . ?
O12 Ti2 O9 Ti3 -84.27(18) . . . . ?
O13 Ti2 O8 C82 171.9(12) . . . . ?
O13 Ti2 O8 C82A 54(3) . . . . ?
O13 Ti2 O9 Ti1 147.4(3) . . . . ?
O13 Ti2 O9 Ti3 9.05(13) . . . . ?
O13 Ti2 O12 C61 134.4(6) . . . . ?
O13 Ti3 O28 C38 -83.7(12) . . . . ?
O13 Ti3 O29 C52 83.5(9) . . . . ?
O14 Ti8 O25 Ti5 141.18(18) . . . . ?
O14 Ti8 O30 C30 78.2(8) . . . . ?
O14 C59 C63 C42 -178.2(5) . . . . ?
O15 Ti1 O2 C51 118.9(5) . . . . ?
O15 Ti1 O33 C33 104.3(5) . . . . ?
O15 Ti3 O28 C38 67.9(12) . . . . ?
O15 Ti3 O29 C52 -77.9(9) . . . . ?
O16 Ti1 O2 C51 -75.7(5) . . . . ?
O16 Ti1 O33 C33 -63.1(5) . . . . ?
O16 C16 C24 Fe1 -87.4(4) . . . . ?
O16 C16 C24 C25 -175.2(4) . . . . ?
O16 C16 C24 C29 -2.2(6) . . . . ?
O17 Ti4 O5 Ti7 -179.6(3) . . . . ?
O18 Ti6 O1 Ti4 106.02(16) . . . . ?
O18 Ti6 O1 Ti5 -99.08(16) . . . . ?
O19 Ti3 O29 C52 1.2(8) . . . . ?
O20 Ti5 O25 Ti8 177.53(17) . . . . ?
O21 Ti7 O5 Ti4 127.1(3) . . . . ?
O21 Ti7 O31 Ti5 -131.4(2) . . . . ?
O21 Ti7 O31 Ti8 77.1(2) . . . . ?
O22 Ti7 O5 Ti4 -87.4(4) . . . . ?
O22 Ti7 O21 C54 113.7(6) . . . . ?
O22 Ti7 O31 Ti5 131.5(2) . . . . ?
O22 Ti7 O31 Ti8 -19.9(2) . . . . ?
O22 Ti9 O4 C2 31.8(11) . . . . ?
O22 Ti9 O6 C49 -19.5(8) . . . . ?
O22 N3 C31 O10 4.9(5) . . . . ?
O22 N3 C31 C57 -172.2(4) . . . . ?
O23 Ti1 O33 C33 19.8(5) . . . . ?
O24 Ti4 O5 Ti7 -84.0(3) . . . . ?
O24 Ti4 O17 C13 -74.8(13) . . . . ?
O25 Ti5 O20 C55 -153.5(6) . . . . ?
O25 Ti8 O14 C59 -126.9(6) . . . . ?
O25 Ti8 O30 C30 -24.3(9) . . . . ?
O26 Ti7 O5 Ti4 -133.1(3) . . . . ?
O26 Ti7 O21 C54 -176.1(6) . . . . ?
O26 Ti7 O31 Ti5 105.5(3) . . . . ?
O26 Ti7 O31 Ti8 -45.9(4) . . . . ?
O26 Ti9 O4 C2 -39.2(11) . . . . ?
O26 Ti9 O6 C49 82.7(6) . . . . ?
O27 Ti5 O20 C55 112.4(6) . . . . ?
O27 Ti5 O25 Ti8 -83.53(17) . . . . ?
O27 Ti6 O1 Ti4 -160.82(15) . . . . ?
O27 Ti6 O1 Ti5 -5.91(13) . . . . ?
O27 Ti6 O18 C67 107.4(7) . . . . ?
O28 Ti3 O29 C52 -177.0(8) . . . . ?
O29 Ti3 O28 C38 175.0(12) . . . . ?
O30 Ti8 O14 C59 119.8(6) . . . . ?
O30 Ti8 O25 Ti5 -111.4(2) . . . . ?
O31 Ti5 O20 C55 -80.7(10) . . . . ?
O31 Ti5 O25 Ti8 7.63(15) . . . . ?
O31 Ti7 O5 Ti4 26.8(3) . . . . ?
O31 Ti7 O21 C54 28.1(6) . . . . ?
O31 Ti8 O14 C59 -40.0(8) . . . . ?
O31 Ti8 O25 Ti5 -8.28(16) . . . . ?
O31 Ti8 O30 C30 -112.1(8) . . . . ?
O32 Ti4 O5 Ti7 77.6(3) . . . . ?
O32 Ti4 O17 C13 119.3(13) . . . . ?
O32 Ti6 O1 Ti4 16.10(12) . . . . ?
O32 Ti6 O1 Ti5 171.00(15) . . . . ?
O32 Ti6 O18 C67 -98.2(7) . . . . ?
O33 Ti1 O2 C51 16.9(5) . . . . ?
O34 Ti2 O8 C82 5.6(12) . . . . ?
O34 Ti2 O8 C82A -113(3) . . . . ?
O34 Ti2 O9 Ti1 -34.2(3) . . . . ?
O34 Ti2 O9 Ti3 -172.51(15) . . . . ?
O34 Ti2 O12 C61 -58.3(6) . . . . ?
O34 C16 C24 Fe1 91.6(4) . . . . ?
O34 C16 C24 C25 3.7(7) . . . . ?
O34 C16 C24 C29 176.7(4) . . . . ?
N1 Ti4 O17 C13 -153.7(13) 2_666 . . . ?
N2 Ti9 O4 C2 -89.9(14) . . . . ?
N2 Ti9 O6 C49 12.2(5) . . . . ?
N3 Ti8 O14 C59 8.8(6) . . . . ?
N3 Ti8 O25 Ti5 60.3(3) . . . . ?
N3 Ti8 O30 C30 162.0(8) . . . . ?
N3 C31 C57 C5 171.2(5) . . . . ?
N3 C31 C57 C59 -7.4(7) . . . . ?
C1 C21 C48 N1 -0.8(7) . . . . ?
C1 C40 C80 N1 -1.3(7) . . . . ?
C5 C6 C42 C63 -0.3(10) . . . . ?
C5 C57 C59 O14 178.3(5) . . . . ?
C5 C57 C59 C63 -0.7(8) . . . . ?
C6 C5 C57 C31 -178.5(5) . . . . ?
C6 C5 C57 C59 0.1(8) . . . . ?
C6 C42 C63 C59 -0.3(10) . . . . ?
C16 C24 C25 Fe1 113.9(5) . . . . ?
C16 C24 C25 C41 174.1(4) . . . . ?
C16 C24 C29 Fe1 -113.4(4) . . . . ?
C16 C24 C29 C35 -174.2(4) . . . . ?
C21 C1 C32 O19 168.8(4) . . . . ?
C21 C1 C32 O23 -11.7(6) . . . . ?
C21 C1 C40 C80 0.7(6) . . . . ?
C23 C56 C64 O3 -174.1(4) . . . . ?
C23 C56 C64 O24 5.0(6) . . . . ?
C24 C25 C41 Fe1 -59.0(3) . . . . ?
C24 C25 C41 C35 -0.2(5) . . . . ?
C24 C29 C35 Fe1 59.4(3) . . . . ?
C24 C29 C35 C41 -0.1(5) . . . . ?
C25 C24 C29 Fe1 60.7(3) . . . . ?
C25 C24 C29 C35 0.0(5) . . . . ?
C27 C37 C47 Fe1 -59.0(3) . . . . ?
C27 C37 C47 C23 0.1(5) . . . . ?
C27 C56 C64 O3 6.4(6) . . . . ?
C27 C56 C64 O24 -174.5(4) . . . . ?
C29 C24 C25 Fe1 -60.1(3) . . . . ?
C29 C24 C25 C41 0.1(5) . . . . ?
C29 C35 C41 Fe1 58.4(3) . . . . ?
C29 C35 C41 C25 0.2(5) . . . . ?
C31 C57 C59 O14 -3.1(8) . . . . ?
C31 C57 C59 C63 177.9(5) . . . . ?
C32 C1 C21 C48 -179.5(4) . . . . ?
C32 C1 C40 C80 -179.5(4) . . . . ?
C37 C27 C56 Fe1 59.5(3) . . . . ?
C37 C27 C56 C23 0.6(5) . . . . ?
C37 C27 C56 C64 -179.8(4) . . . . ?
C39 C43 C77 C46 0.6(9) . . . . ?
C39 C49 C65 C46 2.2(8) . . . . ?
C40 C1 C21 C48 0.3(6) . . . . ?
C40 C1 C32 O19 -11.1(6) . . . . ?
C40 C1 C32 O23 168.4(4) . . . . ?
C43 C39 C49 O6 179.5(5) . . . . ?
C43 C39 C49 C65 -1.3(7) . . . . ?
C43 C39 C72 O11 1.9(7) . . . . ?
C43 C39 C72 N2 178.7(4) . . . . ?
C47 C23 C56 Fe1 -60.0(3) . . . . ?
C47 C23 C56 C27 -0.5(5) . . . . ?
C47 C23 C56 C64 179.9(4) . . . . ?
C48 N1 C80 C40 0.9(6) . . . . ?
C49 C39 C43 C77 -0.1(8) . . . . ?
C49 C39 C72 O11 -173.8(4) . . . . ?
C49 C39 C72 N2 3.0(7) . . . . ?
C56 C23 C47 Fe1 59.8(3) . . . . ?
C56 C23 C47 C37 0.3(5) . . . . ?
C56 C27 C37 Fe1 -59.1(3) . . . . ?
C56 C27 C37 C47 -0.4(5) . . . . ?
C57 C5 C6 C42 0.3(9) . . . . ?
C57 C59 C63 C42 0.8(9) . . . . ?
C65 C46 C77 C43 0.3(10) . . . . ?
C72 C39 C43 C77 -175.9(5) . . . . ?
C72 C39 C49 O6 -4.7(7) . . . . ?
C72 C39 C49 C65 174.5(5) . . . . ?
C77 C46 C65 C49 -1.7(9) . . . . ?
C80 N1 C48 C21 0.2(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 62 electrons were 
found in a volume of 409Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[], 2[C3H7OH] per Asymmetric Unit 
which account for 68 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.060 0.860 0.532 12 0 ' '
2 0.500 1.000 1.000 385 62 '2 C3H7OH'
3 0.939 0.140 0.468 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.702
