# 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. 
# 
#######################################################################

data_cluster-1
_database_code_depnum_ccdc_archive 'CCDC 2119700'
loop_
_audit_author_name
_audit_author_address
Chao
;Qilu University of Technology
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H71 Fe2 N O18 Ti4'
_chemical_formula_sum            'C48 H71 Fe2 N O18 Ti4'
_chemical_formula_weight         1253.35
_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'
Fe Fe -1.1336 3.1974 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9048(2)
_cell_length_b                   20.4727(3)
_cell_length_c                   18.7454(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.8146(13)
_cell_angle_gamma                90
_cell_volume                     6096.41(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14537
_cell_measurement_temperature    297
_cell_measurement_theta_max      73.0370
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94604
_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    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39474
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.533
_diffrn_reflns_theta_min         3.199
_diffrn_ambient_temperature      297
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  -2.00   1.00    1.50    --  -48.45 107.00 163.00   79
  2  ω     39.00  83.00   1.00    1.50    --   48.45-107.00  65.00   44
  3  ω    -26.00  17.00   1.00    1.50    --  -48.45  19.00-120.00   43
  4  ω   -120.00 -73.00   1.00    1.50    --  -48.45-125.00-180.00   47
  5  ω   -120.00 -73.00   1.00    1.50    --  -48.45-125.00-150.00   47
  6  ω    -21.00  27.00   1.00    1.50    --  -48.45  19.00  90.00   48
  7  ω    -80.00 -53.00   1.00   15.00    --  -86.25 107.00 163.00   27
  8  ω   -152.00-125.00   1.00   15.00    --  -86.25-107.00  65.00   27
  9  ω    -43.00 -13.00   1.00   15.00    --  -86.25  38.00 -90.00   30
 10  ω    -40.00 -13.00   1.00   15.00    --  -86.25  38.00   0.00   27
 11  ω    106.00 172.00   1.00   15.00    --  106.49 107.00 163.00   66
 12  ω     75.00 101.00   1.00   15.00    --  106.49-107.00  65.00   26
 13  ω     36.00  66.00   1.00   15.00    --  106.49 -57.00-120.00   30
 14  ω     36.00 103.00   1.00   15.00    --  106.49 -77.00-120.00   67
 15  ω     34.00  66.00   1.00   15.00    --  106.49 -57.00 -90.00   32
 16  ω     35.00 111.00   1.00   15.00    --  106.49-125.00 120.00   76
 17  ω     92.00 174.00   1.00   15.00    --  106.49  57.00 -30.00   82
 18  ω     34.00  65.00   1.00   15.00    --  106.49 -57.00  30.00   31
 19  ω     35.00 105.00   1.00   15.00    --  106.49 -77.00-180.00   70
 20  ω     36.00 106.00   1.00   15.00    --  106.49 -99.00 120.00   70
;
_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      0.0487142000
_diffrn_orient_matrix_UB_12      -0.0304786000
_diffrn_orient_matrix_UB_13      -0.0607755000
_diffrn_orient_matrix_UB_21      0.0424677000
_diffrn_orient_matrix_UB_22      0.0662676000
_diffrn_orient_matrix_UB_23      -0.0130015000
_diffrn_orient_matrix_UB_31      0.0723200000
_diffrn_orient_matrix_UB_32      -0.0184397000
_diffrn_orient_matrix_UB_33      0.0539311000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8513
_reflns_number_total             12166
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.040
_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)+(0.1266P)²+2.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21A-C37A = C37A-C23A
 1.5 with sigma of 0.02
 C19A-C31A = C31A-C15A
 1.5 with sigma of 0.02
 C23A-C21A
 2.5 with sigma of 0.02
 C2A-C43A
 1.5 with sigma of 0.02
 C21-C37 = C37-C23
 1.5 with sigma of 0.02
 C2-C43 = C43-C47
 1.5 with sigma of 0.02
 C46-C9 = C9-C11
 1.5 with sigma of 0.02
 C19-C31 = C31-C15
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C2A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O7, C2A, C43A, C47A, C47, C43, C2, C11A, C11, C9, C46, C46A, C9A, C37A, O13,
 C21, C37, C23, C23A, C21A, O10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C15A, C31A, C15, C31, C19, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C46A)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=FVAR(1)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C37A)=Sof(H37A)=Sof(C23A)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C37)=Sof(H37)=FVAR(2)
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C43A)=Sof(H43A)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(3)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C43)=Sof(H43)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(3)
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C31A)=Sof(H31A)=Sof(C19A)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(4)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C31)=Sof(H31)=FVAR(4)
6.a Riding coordinates:
 C11A(H11D,H11E,H11F), C23A(H23D,H23E,H23F), C19A(H19D,H19E,H19F)
6.b Ternary CH refined with riding coordinates:
 N1(H1), C5(H5), C9(H9), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38),
 C43(H43), C9A(H9A), C37A(H37A), C43A(H43A), C31A(H31A)
6.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C16(H16), C18(H18), C20(H20), C24(H24), C27(H27),
 C28(H28), C32(H32), C35(H35), C36(H36), C40(H40), C42(H42), C44(H44), C48(H48)
6.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C46A(H46D,H46E,H46F),
 C21A(H21D,H21E,H21F), C47A(H47D,H47E,H47F), C2A(H2AA,H2AB,H2AC), C15A(H15D,
 H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.74751(4) 0.45331(3) 0.53823(3) 0.05667(18) Uani 1 1 d . . . . .
Fe2 Fe 0.41692(6) 0.23321(4) 0.49825(4) 0.0741(2) Uani 1 1 d . . . . .
Ti1 Ti 0.39918(5) 0.31919(4) 0.78100(4) 0.0598(2) Uani 1 1 d . . . . .
Ti4 Ti 0.44603(5) 0.44042(4) 0.69895(4) 0.0552(2) Uani 1 1 d . . . . .
Ti2 Ti 0.23375(5) 0.38810(4) 0.70488(4) 0.0633(2) Uani 1 1 d . . . . .
Ti3 Ti 0.60070(5) 0.32235(4) 0.76573(4) 0.0649(2) Uani 1 1 d . . . . .
O1 O 0.35124(18) 0.40060(14) 0.73448(15) 0.0579(7) Uani 1 1 d . . . . .
O2 O 0.2693(2) 0.30823(17) 0.7591(2) 0.0797(10) Uani 1 1 d . . . . .
O3 O 0.6546(2) 0.38915(17) 0.70176(18) 0.0726(8) Uani 1 1 d . . . . .
O4 O 0.49588(19) 0.37304(14) 0.75384(15) 0.0594(7) Uani 1 1 d . . . . .
O5 O 0.6285(2) 0.49777(17) 0.36348(18) 0.0728(9) Uani 1 1 d . . . . .
O6 O 0.7640(2) 0.52784(17) 0.35631(18) 0.0706(8) Uani 1 1 d . . . . .
O7 O 0.6406(3) 0.3629(2) 0.8447(2) 0.0976(12) Uani 1 1 d . . . . .
O8 O 0.4257(3) 0.38553(17) 0.60585(18) 0.0786(9) Uani 1 1 d . . . . .
O9 O 0.6836(2) 0.2633(2) 0.7585(2) 0.0911(11) Uani 1 1 d . . . . .
O10 O 0.4634(2) 0.50765(15) 0.75830(17) 0.0679(8) Uani 1 1 d . . . . .
O11 O 0.5554(2) 0.2795(2) 0.66792(19) 0.0814(10) Uani 1 1 d . . . . .
O12 O 0.5121(2) 0.27025(17) 0.8106(2) 0.0783(9) Uani 1 1 d . . . . .
O13 O 0.3880(2) 0.34289(18) 0.87136(17) 0.0760(9) Uani 1 1 d . . . . .
O14 O 0.4127(3) 0.26509(16) 0.68762(18) 0.0796(10) Uani 1 1 d . . . . .
O15 O 0.2863(2) 0.3507(2) 0.60918(19) 0.0832(10) Uani 1 1 d . . . . .
O16 O 0.5572(2) 0.45736(17) 0.65377(18) 0.0731(9) Uani 1 1 d . . . . .
O17 O 0.1915(3) 0.4344(2) 0.7767(2) 0.0864(10) Uani 1 1 d . . . . .
O18 O 0.1349(2) 0.3614(2) 0.6638(2) 0.0871(10) Uani 1 1 d . . . . .
N1 N 0.3651(3) 0.2170(2) 0.8097(3) 0.0814(12) Uani 1 1 d . . . . .
H1 H 0.366722 0.192023 0.765234 0.098 Uiso 1 1 calc R U . . .
C1 C 0.3583(3) 0.3564(2) 0.5800(3) 0.0707(12) Uani 1 1 d . . . . .
C2 C 0.6789(17) 0.3935(15) 0.9623(11) 0.159(9) Uani 0.48(2) 1 d D U P A 1
H2A H 0.641160 0.390501 1.000543 0.238 Uiso 0.48(2) 1 calc R U P A 1
H2B H 0.719983 0.426928 0.973015 0.238 Uiso 0.48(2) 1 calc R U P A 1
H2C H 0.706879 0.352401 0.956795 0.238 Uiso 0.48(2) 1 calc R U P A 1
C3 C 0.2781(4) 0.2137(4) 0.8305(5) 0.121(3) Uani 1 1 d . . . . .
H3A H 0.273950 0.231544 0.878104 0.145 Uiso 1 1 calc R U . . .
H3B H 0.259892 0.168506 0.831230 0.145 Uiso 1 1 calc R U . . .
C4 C 0.7615(3) 0.5510(2) 0.5603(3) 0.0744(13) Uani 1 1 d . . . . .
H4 H 0.770162 0.584348 0.527761 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7245(6) 0.2207(6) 0.7106(6) 0.150(4) Uani 1 1 d . . . . .
H5 H 0.687886 0.215772 0.667321 0.180 Uiso 1 1 calc R U . . .
C6 C 0.7858(3) 0.4687(3) 0.6420(3) 0.0705(12) Uani 1 1 d . . . . .
H6 H 0.813027 0.438710 0.672305 0.085 Uiso 1 1 calc R U . . .
C7 C 0.0440(6) 0.4021(6) 0.5696(5) 0.154(4) Uani 1 1 d . . . . .
H7A H 0.025097 0.393752 0.521009 0.230 Uiso 1 1 calc R U . . .
H7B H 0.079733 0.439846 0.571410 0.230 Uiso 1 1 calc R U . . .
H7C H -0.003820 0.409681 0.597847 0.230 Uiso 1 1 calc R U . . .
C8 C 0.6825(3) 0.5284(2) 0.5810(3) 0.0671(11) Uani 1 1 d . . . . .
H8 H 0.630224 0.544122 0.564479 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4306(7) 0.3568(5) 0.9375(5) 0.087(3) Uani 0.577(11) 1 d D U P B 1
H9 H 0.485047 0.334289 0.939136 0.105 Uiso 0.577(11) 1 calc R U P B 1
C10 C 0.6967(3) 0.4774(2) 0.6315(2) 0.0634(11) Uani 1 1 d . . . . .
C11 C 0.4466(10) 0.4293(6) 0.9421(7) 0.114(4) Uani 0.577(11) 1 d D U P B 1
H11A H 0.394107 0.451851 0.946072 0.171 Uiso 0.577(11) 1 calc R U P B 1
H11B H 0.472906 0.443630 0.899815 0.171 Uiso 0.577(11) 1 calc R U P B 1
H11C H 0.482909 0.438579 0.983248 0.171 Uiso 0.577(11) 1 calc R U P B 1
C12 C 0.6316(3) 0.4383(2) 0.6650(2) 0.0610(10) Uani 1 1 d . . . . .
C13 C 0.4316(5) 0.1886(3) 0.8579(4) 0.110(2) Uani 1 1 d . . . . .
H13A H 0.427839 0.206773 0.905385 0.132 Uiso 1 1 calc R U . . .
H13B H 0.423672 0.141703 0.860942 0.132 Uiso 1 1 calc R U . . .
C14 C 0.7293(3) 0.4399(2) 0.4309(2) 0.0612(10) Uani 1 1 d . . . . .
C15 C 0.2202(13) 0.5453(7) 0.8104(10) 0.183(7) Uani 0.647(9) 1 d D U P C 1
H15A H 0.165256 0.550564 0.787633 0.274 Uiso 0.647(9) 1 calc R U P C 1
H15B H 0.262186 0.556773 0.777508 0.274 Uiso 0.647(9) 1 calc R U P C 1
H15C H 0.225556 0.573323 0.851504 0.274 Uiso 0.647(9) 1 calc R U P C 1
C16 C 0.8043(4) 0.3698(3) 0.5050(3) 0.0774(14) Uani 1 1 d . . . . .
H16 H 0.848507 0.347595 0.528386 0.093 Uiso 1 1 calc R U . . .
C17 C 0.1436(6) 0.2673(5) 0.8121(6) 0.159(4) Uani 1 1 d . . . . .
H17A H 0.116272 0.227629 0.825562 0.238 Uiso 1 1 calc R U . . .
H17B H 0.107364 0.290958 0.778789 0.238 Uiso 1 1 calc R U . . .
H17C H 0.155321 0.293590 0.853821 0.238 Uiso 1 1 calc R U . . .
C18 C 0.4381(4) 0.3255(3) 0.4670(3) 0.0884(16) Uani 1 1 d . . . . .
H18 H 0.487212 0.349089 0.477115 0.106 Uiso 1 1 calc R U . . .
C19 C 0.1965(11) 0.4528(9) 0.9054(6) 0.159(6) Uani 0.647(9) 1 d D U P C 1
H19A H 0.188586 0.490800 0.934424 0.238 Uiso 0.647(9) 1 calc R U P C 1
H19B H 0.235003 0.423474 0.930031 0.238 Uiso 0.647(9) 1 calc R U P C 1
H19C H 0.143387 0.431344 0.896343 0.238 Uiso 0.647(9) 1 calc R U P C 1
C20 C 0.8115(3) 0.4202(3) 0.4549(3) 0.0702(12) Uani 1 1 d . . . . .
H20 H 0.861635 0.437667 0.439956 0.084 Uiso 1 1 calc R U . . .
C21 C 0.4405(15) 0.5973(10) 0.8395(8) 0.165(7) Uani 0.657(16) 1 d D U P D 1
H21A H 0.490892 0.595384 0.869867 0.248 Uiso 0.657(16) 1 calc R U P D 1
H21B H 0.398367 0.569620 0.858645 0.248 Uiso 0.657(16) 1 calc R U P D 1
H21C H 0.420275 0.641413 0.837166 0.248 Uiso 0.657(16) 1 calc R U P D 1
C22 C 0.7064(3) 0.4929(2) 0.3805(2) 0.0638(11) Uani 1 1 d . . . . .
C23 C 0.5171(13) 0.6102(7) 0.7266(10) 0.184(8) Uani 0.657(16) 1 d D U P D 1
H23A H 0.487561 0.643270 0.699048 0.276 Uiso 0.657(16) 1 calc R U P D 1
H23B H 0.544240 0.580858 0.695031 0.276 Uiso 0.657(16) 1 calc R U P D 1
H23C H 0.558711 0.630382 0.758229 0.276 Uiso 0.657(16) 1 calc R U P D 1
C24 C 0.6714(3) 0.4015(2) 0.4674(3) 0.0692(12) Uani 1 1 d . . . . .
H24 H 0.613063 0.404014 0.461717 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4742(4) 0.2082(3) 0.5931(3) 0.0894(16) Uani 1 1 d . . . . .
C26 C 0.3665(4) 0.3229(3) 0.5101(3) 0.0807(14) Uani 1 1 d . . . . .
C27 C 0.4976(6) 0.1550(5) 0.4894(5) 0.134(3) Uani 1 1 d . . . . .
H27 H 0.523078 0.139437 0.449209 0.161 Uiso 1 1 calc R U . . .
C28 C 0.3038(5) 0.2784(3) 0.4786(3) 0.0971(18) Uani 1 1 d . . . . .
H28 H 0.252885 0.266446 0.497130 0.117 Uiso 1 1 calc R U . . .
C29 C 0.5829(6) 0.1900(4) 0.8877(5) 0.153(4) Uani 1 1 d . . . . .
H29A H 0.566468 0.207755 0.932284 0.229 Uiso 1 1 calc R U . . .
H29B H 0.634213 0.210399 0.874363 0.229 Uiso 1 1 calc R U . . .
H29C H 0.591627 0.143794 0.892592 0.229 Uiso 1 1 calc R U . . .
C30 C 0.4844(4) 0.2533(3) 0.6543(3) 0.0792(14) Uani 1 1 d . . . . .
C31 C 0.2325(8) 0.4736(7) 0.8340(6) 0.124(4) Uani 0.647(9) 1 d D U P C 1
H31 H 0.292934 0.463770 0.836017 0.148 Uiso 0.647(9) 1 calc R U P C 1
C32 C 0.8250(3) 0.5148(3) 0.5971(3) 0.0793(14) Uani 1 1 d . . . . .
H32 H 0.882653 0.519977 0.592939 0.095 Uiso 1 1 calc R U . . .
C33 C 0.5150(4) 0.2026(3) 0.8311(4) 0.0931(18) Uani 1 1 d . . . . .
H33 H 0.524315 0.175426 0.789179 0.112 Uiso 1 1 calc R U . . .
C34 C 0.0929(4) 0.3432(4) 0.5990(4) 0.113(2) Uani 1 1 d . . . . .
H34 H 0.134853 0.330794 0.564896 0.136 Uiso 1 1 calc R U . . .
C35 C 0.4210(7) 0.2855(4) 0.4061(4) 0.125(3) Uani 1 1 d . . . . .
H35 H 0.456408 0.278771 0.368713 0.150 Uiso 1 1 calc R U . . .
C36 C 0.4177(7) 0.1341(4) 0.5119(4) 0.122(3) Uani 1 1 d . . . . .
H36 H 0.383410 0.103284 0.488583 0.146 Uiso 1 1 calc R U . . .
C37 C 0.4590(9) 0.5748(5) 0.7673(6) 0.094(3) Uani 0.657(16) 1 d D U P D 1
H37 H 0.405808 0.584661 0.740925 0.113 Uiso 0.657(16) 1 calc R U P D 1
C38 C 0.2225(4) 0.2515(3) 0.7789(4) 0.0924(18) Uani 1 1 d . . . . .
H38 H 0.210101 0.224787 0.736270 0.111 Uiso 1 1 calc R U . . .
C39 C 0.0386(9) 0.2860(6) 0.6118(8) 0.228(8) Uani 1 1 d . . . . .
H39A H 0.000438 0.296380 0.648276 0.342 Uiso 1 1 calc R U . . .
H39B H 0.073042 0.249545 0.626972 0.342 Uiso 1 1 calc R U . . .
H39C H 0.007109 0.274877 0.568489 0.342 Uiso 1 1 calc R U . . .
C40 C 0.5328(5) 0.2026(4) 0.5366(4) 0.114(2) Uani 1 1 d . . . . .
H40 H 0.582882 0.225460 0.532369 0.137 Uiso 1 1 calc R U . . .
C41 C 0.7367(8) 0.1527(5) 0.7453(9) 0.206(6) Uani 1 1 d . . . . .
H41A H 0.773948 0.127144 0.717703 0.308 Uiso 1 1 calc R U . . .
H41B H 0.683275 0.131102 0.746649 0.308 Uiso 1 1 calc R U . . .
H41C H 0.760581 0.157657 0.793009 0.308 Uiso 1 1 calc R U . . .
C42 C 0.7166(4) 0.3589(2) 0.5135(3) 0.0786(14) Uani 1 1 d . . . . .
H42 H 0.693674 0.328859 0.544262 0.094 Uiso 1 1 calc R U . . .
C43 C 0.6271(15) 0.4114(9) 0.8901(8) 0.125(6) Uani 0.48(2) 1 d D U P A 1
H43 H 0.567530 0.421012 0.896117 0.151 Uiso 0.48(2) 1 calc R U P A 1
C44 C 0.3982(5) 0.1677(3) 0.5757(4) 0.102(2) Uani 1 1 d . . . . .
H44 H 0.349284 0.164891 0.600689 0.122 Uiso 1 1 calc R U . . .
C45 C 0.8034(8) 0.2527(6) 0.6905(7) 0.195(6) Uani 1 1 d . . . . .
H45A H 0.843835 0.251197 0.730235 0.292 Uiso 1 1 calc R U . . .
H45B H 0.792089 0.297347 0.677775 0.292 Uiso 1 1 calc R U . . .
H45C H 0.825450 0.230207 0.650566 0.292 Uiso 1 1 calc R U . . .
C46 C 0.3811(11) 0.3319(10) 0.9968(8) 0.115(5) Uani 0.577(11) 1 d D U P B 1
H46A H 0.406596 0.346186 1.041566 0.173 Uiso 0.577(11) 1 calc R U P B 1
H46B H 0.379968 0.285079 0.995391 0.173 Uiso 0.577(11) 1 calc R U P B 1
H46C H 0.324620 0.348462 0.991657 0.173 Uiso 0.577(11) 1 calc R U P B 1
C47 C 0.6801(19) 0.4701(11) 0.8787(16) 0.156(8) Uani 0.48(2) 1 d D U P A 1
H47A H 0.735996 0.462484 0.898606 0.234 Uiso 0.48(2) 1 calc R U P A 1
H47B H 0.656155 0.507104 0.901696 0.234 Uiso 0.48(2) 1 calc R U P A 1
H47C H 0.682267 0.478494 0.828434 0.234 Uiso 0.48(2) 1 calc R U P A 1
C48 C 0.3372(7) 0.2569(4) 0.4128(4) 0.119(3) Uani 1 1 d . . . . .
H48 H 0.310054 0.229169 0.379798 0.143 Uiso 1 1 calc R U . . .
C9A C 0.3385(13) 0.3716(10) 0.9172(9) 0.113(5) Uani 0.423(11) 1 d . U P B 2
H9A H 0.281498 0.370829 0.894915 0.136 Uiso 0.423(11) 1 calc R U P B 2
C11A C 0.367(2) 0.4433(11) 0.9176(13) 0.152(8) Uani 0.423(11) 1 d . U P B 2
H11D H 0.316762 0.469415 0.913135 0.228 Uiso 0.423(11) 1 d R U P B 2
H11E H 0.401192 0.451755 0.877905 0.228 Uiso 0.423(11) 1 d R U P B 2
H11F H 0.397812 0.454325 0.961295 0.228 Uiso 0.423(11) 1 d R U P B 2
C46A C 0.3340(19) 0.3329(19) 0.9912(16) 0.153(10) Uani 0.423(11) 1 d . U P B 2
H46D H 0.381903 0.304598 0.997346 0.229 Uiso 0.423(11) 1 calc R U P B 2
H46E H 0.283330 0.307367 0.990628 0.229 Uiso 0.423(11) 1 calc R U P B 2
H46F H 0.333980 0.363582 1.029916 0.229 Uiso 0.423(11) 1 calc R U P B 2
C21A C 0.5062(18) 0.5890(14) 0.8462(11) 0.124(8) Uani 0.343(16) 1 d D U P D 2
H21D H 0.453814 0.610221 0.854745 0.186 Uiso 0.343(16) 1 calc R U P D 2
H21E H 0.551963 0.618168 0.858130 0.186 Uiso 0.343(16) 1 calc R U P D 2
H21F H 0.511651 0.550402 0.875141 0.186 Uiso 0.343(16) 1 calc R U P D 2
C37A C 0.5079(17) 0.5708(13) 0.7702(11) 0.105(6) Uani 0.343(16) 1 d D U P D 2
H37A H 0.481810 0.605024 0.740017 0.126 Uiso 0.343(16) 1 calc R U P D 2
C23A C 0.5995(19) 0.560(2) 0.751(2) 0.209(13) Uani 0.343(16) 1 d D U P D 2
H23D H 0.630942 0.542999 0.792323 0.313 Uiso 0.343(16) 1 d R U P D 2
H23E H 0.623272 0.600739 0.737453 0.313 Uiso 0.343(16) 1 d R U P D 2
H23F H 0.601792 0.529269 0.712623 0.313 Uiso 0.343(16) 1 d R U P D 2
C47A C 0.732(2) 0.4512(15) 0.8683(17) 0.194(11) Uani 0.52(2) 1 d . U P A 2
H47D H 0.786704 0.438990 0.853253 0.292 Uiso 0.52(2) 1 calc R U P A 2
H47E H 0.738115 0.483384 0.905522 0.292 Uiso 0.52(2) 1 calc R U P A 2
H47F H 0.699443 0.469114 0.828564 0.292 Uiso 0.52(2) 1 calc R U P A 2
C43A C 0.6920(16) 0.3972(12) 0.8937(10) 0.143(6) Uani 0.52(2) 1 d D U P A 2
H43A H 0.739637 0.366886 0.899042 0.172 Uiso 0.52(2) 1 calc R U P A 2
C2A C 0.639(2) 0.3753(17) 0.9613(13) 0.198(11) Uani 0.52(2) 1 d D U P A 2
H2AA H 0.669324 0.342318 0.988104 0.297 Uiso 0.52(2) 1 calc R U P A 2
H2AB H 0.585209 0.358158 0.944432 0.297 Uiso 0.52(2) 1 calc R U P A 2
H2AC H 0.630208 0.412484 0.991245 0.297 Uiso 0.52(2) 1 calc R U P A 2
C15A C 0.0534(14) 0.5084(15) 0.7567(15) 0.154(9) Uani 0.353(9) 1 d D U P C 2
H15D H 0.002751 0.498800 0.780500 0.231 Uiso 0.353(9) 1 calc R U P C 2
H15E H 0.046672 0.495461 0.707528 0.231 Uiso 0.353(9) 1 calc R U P C 2
H15F H 0.064474 0.554472 0.759385 0.231 Uiso 0.353(9) 1 calc R U P C 2
C31A C 0.1232(14) 0.4730(13) 0.7909(12) 0.129(6) Uani 0.353(9) 1 d D U P C 2
H31A H 0.087894 0.434684 0.798836 0.155 Uiso 0.353(9) 1 calc R U P C 2
C19A C 0.132(2) 0.488(2) 0.8718(13) 0.186(11) Uani 0.353(9) 1 d D U P C 2
H19D H 0.110878 0.449648 0.894646 0.278 Uiso 0.353(9) 1 d R U P C 2
H19E H 0.099728 0.525238 0.884646 0.278 Uiso 0.353(9) 1 d R U P C 2
H19F H 0.189998 0.494318 0.886986 0.278 Uiso 0.353(9) 1 d R U P C 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 C4 2.053(5) . ?
Fe1 C6 2.034(5) . ?
Fe1 C8 2.039(5) . ?
Fe1 C10 2.023(5) . ?
Fe1 C14 2.038(4) . ?
Fe1 C16 2.044(5) . ?
Fe1 C20 2.023(5) . ?
Fe1 C24 2.049(5) . ?
Fe1 C32 2.047(5) . ?
Fe1 C42 2.042(5) . ?
Fe2 C18 2.011(6) . ?
Fe2 C25 2.024(6) . ?
Fe2 C26 2.020(6) . ?
Fe2 C27 2.063(8) . ?
Fe2 C28 2.040(7) . ?
Fe2 C35 2.037(7) . ?
Fe2 C36 2.045(8) . ?
Fe2 C40 2.044(7) . ?
Fe2 C44 2.010(7) . ?
Fe2 C48 2.051(8) . ?
Ti1 Ti4 3.0321(10) . ?
Ti1 Ti2 3.2528(12) . ?
Ti1 Ti3 3.2324(12) . ?
Ti1 O1 2.014(3) . ?
Ti1 O2 2.099(4) . ?
Ti1 O4 1.979(3) . ?
Ti1 O12 2.106(4) . ?
Ti1 O13 1.779(3) . ?
Ti1 O14 2.091(4) . ?
Ti1 N1 2.233(4) . ?
Ti4 O1 1.865(3) . ?
Ti4 O4 1.873(3) . ?
Ti4 O5 2.059(3) 3_666 ?
Ti4 O8 2.088(3) . ?
Ti4 O10 1.783(3) . ?
Ti4 O16 2.027(3) . ?
Ti2 O1 1.940(3) . ?
Ti2 O2 1.992(3) . ?
Ti2 O6 2.069(3) 3_666 ?
Ti2 O15 2.156(4) . ?
Ti2 O17 1.803(4) . ?
Ti2 O18 1.802(4) . ?
Ti3 O3 2.036(3) . ?
Ti3 O4 1.967(3) . ?
Ti3 O7 1.787(4) . ?
Ti3 O9 1.799(4) . ?
Ti3 O11 2.127(4) . ?
Ti3 O12 1.987(4) . ?
O2 C38 1.437(6) . ?
O3 C12 1.263(5) . ?
O5 C22 1.268(6) . ?
O6 C22 1.264(6) . ?
O7 C43 1.331(19) . ?
O7 C43A 1.389(19) . ?
O8 C1 1.299(6) . ?
O9 C5 1.430(9) . ?
O10 C37 1.386(10) . ?
O10 C37A 1.49(2) . ?
O11 C30 1.265(7) . ?
O12 C33 1.437(6) . ?
O13 C9 1.413(10) . ?
O13 C9A 1.331(16) . ?
O14 C30 1.349(7) . ?
O15 C1 1.298(6) . ?
O16 C12 1.255(6) . ?
O17 C31 1.468(13) . ?
O17 C31A 1.38(2) . ?
O18 C34 1.407(8) . ?
N1 H1 0.9800 . ?
N1 C3 1.458(8) . ?
N1 C13 1.475(8) . ?
C1 C26 1.491(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C43 1.592(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C38 1.494(9) . ?
C4 H4 0.9300 . ?
C4 C8 1.412(7) . ?
C4 C32 1.406(8) . ?
C5 H5 0.9800 . ?
C5 C41 1.545(15) . ?
C5 C45 1.480(15) . ?
C6 H6 0.9300 . ?
C6 C10 1.432(7) . ?
C6 C32 1.427(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C34 1.523(12) . ?
C8 H8 0.9300 . ?
C8 C10 1.420(7) . ?
C9 H9 0.9800 . ?
C9 C11 1.507(13) . ?
C9 C46 1.483(14) . ?
C10 C12 1.474(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C33 1.470(9) . ?
C14 C20 1.420(7) . ?
C14 C22 1.472(6) . ?
C14 C24 1.414(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C31 1.544(15) . ?
C16 H16 0.9300 . ?
C16 C20 1.403(7) . ?
C16 C42 1.428(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C38 1.465(11) . ?
C18 H18 0.9300 . ?
C18 C26 1.429(9) . ?
C18 C35 1.421(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C31 1.542(14) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C37 1.474(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C37 1.425(14) . ?
C24 H24 0.9300 . ?
C24 C42 1.402(7) . ?
C25 C30 1.476(8) . ?
C25 C40 1.449(9) . ?
C25 C44 1.488(10) . ?
C26 C28 1.454(9) . ?
C27 H27 0.9300 . ?
C27 C36 1.424(12) . ?
C27 C40 1.414(11) . ?
C28 H28 0.9300 . ?
C28 C48 1.435(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C33 1.499(10) . ?
C31 H31 0.9800 . ?
C32 H32 0.9300 . ?
C33 H33 0.9800 . ?
C34 H34 0.9800 . ?
C34 C39 1.482(12) . ?
C35 H35 0.9300 . ?
C35 C48 1.468(12) . ?
C36 H36 0.9300 . ?
C36 C44 1.425(10) . ?
C37 H37 0.9800 . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?
C43 H43 0.9800 . ?
C43 C47 1.489(17) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9300 . ?
C9A H9A 0.9800 . ?
C9A C11A 1.54(3) . ?
C9A C46A 1.60(3) . ?
C11A H11D 0.9604 . ?
C11A H11E 0.9598 . ?
C11A H11F 0.9600 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C21A C37A 1.473(17) . ?
C37A H37A 0.9800 . ?
C37A C23A 1.533(18) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9601 . ?
C23A H23F 0.9602 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C47A C43A 1.37(3) . ?
C43A H43A 0.9800 . ?
C43A C2A 1.621(18) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C15A C31A 1.450(17) . ?
C31A H31A 0.9800 . ?
C31A C19A 1.546(18) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9599 . ?

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
C6 Fe1 C4 68.4(2) . . ?
C6 Fe1 C8 68.9(2) . . ?
C6 Fe1 C14 170.6(2) . . ?
C6 Fe1 C16 107.8(2) . . ?
C6 Fe1 C24 147.1(2) . . ?
C6 Fe1 C32 40.9(2) . . ?
C6 Fe1 C42 114.9(2) . . ?
C8 Fe1 C4 40.4(2) . . ?
C8 Fe1 C16 172.0(2) . . ?
C8 Fe1 C24 110.5(2) . . ?
C8 Fe1 C32 68.2(2) . . ?
C8 Fe1 C42 133.0(2) . . ?
C10 Fe1 C4 68.4(2) . . ?
C10 Fe1 C6 41.3(2) . . ?
C10 Fe1 C8 40.91(19) . . ?
C10 Fe1 C14 147.50(19) . . ?
C10 Fe1 C16 132.0(2) . . ?
C10 Fe1 C24 116.0(2) . . ?
C10 Fe1 C32 68.9(2) . . ?
C10 Fe1 C42 109.0(2) . . ?
C14 Fe1 C4 109.8(2) . . ?
C14 Fe1 C8 116.10(19) . . ?
C14 Fe1 C16 68.26(19) . . ?
C14 Fe1 C24 40.48(19) . . ?
C14 Fe1 C32 131.9(2) . . ?
C14 Fe1 C42 68.1(2) . . ?
C16 Fe1 C4 146.2(2) . . ?
C16 Fe1 C24 68.0(2) . . ?
C16 Fe1 C32 114.5(2) . . ?
C20 Fe1 C4 115.4(2) . . ?
C20 Fe1 C6 130.7(2) . . ?
C20 Fe1 C8 147.2(2) . . ?
C20 Fe1 C10 170.6(2) . . ?
C20 Fe1 C14 40.92(19) . . ?
C20 Fe1 C16 40.3(2) . . ?
C20 Fe1 C24 68.2(2) . . ?
C20 Fe1 C32 108.1(2) . . ?
C20 Fe1 C42 68.4(2) . . ?
C24 Fe1 C4 133.7(2) . . ?
C32 Fe1 C4 40.1(2) . . ?
C32 Fe1 C24 171.6(2) . . ?
C42 Fe1 C4 172.2(2) . . ?
C42 Fe1 C16 40.9(2) . . ?
C42 Fe1 C24 40.1(2) . . ?
C42 Fe1 C32 146.8(2) . . ?
C18 Fe2 C25 114.8(3) . . ?
C18 Fe2 C26 41.5(2) . . ?
C18 Fe2 C27 126.3(4) . . ?
C18 Fe2 C28 71.4(3) . . ?
C18 Fe2 C35 41.1(3) . . ?
C18 Fe2 C36 165.6(3) . . ?
C18 Fe2 C40 103.2(3) . . ?
C18 Fe2 C48 69.9(3) . . ?
C25 Fe2 C27 67.6(3) . . ?
C25 Fe2 C28 128.9(3) . . ?
C25 Fe2 C35 147.9(4) . . ?
C25 Fe2 C36 68.8(3) . . ?
C25 Fe2 C40 41.7(3) . . ?
C25 Fe2 C48 168.6(4) . . ?
C26 Fe2 C25 107.3(2) . . ?
C26 Fe2 C27 165.0(4) . . ?
C26 Fe2 C28 42.0(3) . . ?
C26 Fe2 C35 69.2(3) . . ?
C26 Fe2 C36 152.6(3) . . ?
C26 Fe2 C40 126.6(3) . . ?
C26 Fe2 C48 68.8(3) . . ?
C28 Fe2 C27 152.1(3) . . ?
C28 Fe2 C36 118.2(4) . . ?
C28 Fe2 C40 167.0(2) . . ?
C28 Fe2 C48 41.1(3) . . ?
C35 Fe2 C27 107.1(4) . . ?
C35 Fe2 C28 70.9(4) . . ?
C35 Fe2 C36 128.9(3) . . ?
C35 Fe2 C40 113.2(4) . . ?
C35 Fe2 C48 42.1(4) . . ?
C36 Fe2 C27 40.6(4) . . ?
C36 Fe2 C48 109.4(3) . . ?
C40 Fe2 C27 40.3(3) . . ?
C40 Fe2 C36 69.6(4) . . ?
C40 Fe2 C48 149.3(3) . . ?
C44 Fe2 C18 150.5(2) . . ?
C44 Fe2 C25 43.3(3) . . ?
C44 Fe2 C26 117.0(3) . . ?
C44 Fe2 C27 69.8(4) . . ?
C44 Fe2 C28 105.8(3) . . ?
C44 Fe2 C35 167.4(3) . . ?
C44 Fe2 C36 41.2(3) . . ?
C44 Fe2 C40 72.8(3) . . ?
C44 Fe2 C48 127.9(4) . . ?
C48 Fe2 C27 118.9(3) . . ?
Ti4 Ti1 Ti2 68.66(3) . . ?
Ti4 Ti1 Ti3 70.69(3) . . ?
Ti3 Ti1 Ti2 137.45(3) . . ?
O1 Ti1 Ti4 36.87(9) . . ?
O1 Ti1 Ti2 33.91(9) . . ?
O1 Ti1 Ti3 107.53(9) . . ?
O1 Ti1 O2 69.85(13) . . ?
O1 Ti1 O12 143.84(13) . . ?
O1 Ti1 O14 97.36(13) . . ?
O1 Ti1 N1 142.06(15) . . ?
O2 Ti1 Ti4 104.62(10) . . ?
O2 Ti1 Ti2 36.22(9) . . ?
O2 Ti1 Ti3 162.90(12) . . ?
O2 Ti1 O12 144.98(14) . . ?
O2 Ti1 N1 72.49(15) . . ?
O4 Ti1 Ti4 36.88(9) . . ?
O4 Ti1 Ti2 105.52(9) . . ?
O4 Ti1 Ti3 34.88(9) . . ?
O4 Ti1 O1 73.14(12) . . ?
O4 Ti1 O2 141.20(13) . . ?
O4 Ti1 O12 70.70(13) . . ?
O4 Ti1 O14 88.10(14) . . ?
O4 Ti1 N1 141.68(16) . . ?
O12 Ti1 Ti4 107.17(10) . . ?
O12 Ti1 Ti2 169.24(11) . . ?
O12 Ti1 Ti3 36.56(9) . . ?
O12 Ti1 N1 72.82(16) . . ?
O13 Ti1 Ti4 107.34(12) . . ?
O13 Ti1 Ti2 100.56(12) . . ?
O13 Ti1 Ti3 102.96(13) . . ?
O13 Ti1 O1 97.66(15) . . ?
O13 Ti1 O2 94.14(17) . . ?
O13 Ti1 O4 102.00(15) . . ?
O13 Ti1 O12 90.14(16) . . ?
O13 Ti1 O14 163.82(15) . . ?
O13 Ti1 N1 89.38(18) . . ?
O14 Ti1 Ti4 88.34(10) . . ?
O14 Ti1 Ti2 88.65(12) . . ?
O14 Ti1 Ti3 78.09(12) . . ?
O14 Ti1 O2 85.42(17) . . ?
O14 Ti1 O12 81.22(16) . . ?
O14 Ti1 N1 75.04(16) . . ?
N1 Ti1 Ti4 163.26(14) . . ?
N1 Ti1 Ti2 108.16(13) . . ?
N1 Ti1 Ti3 107.05(13) . . ?
O1 Ti4 Ti1 40.37(9) . . ?
O1 Ti4 O4 79.03(13) . . ?
O1 Ti4 O5 91.07(13) . 3_666 ?
O1 Ti4 O8 88.19(14) . . ?
O1 Ti4 O16 163.86(14) . . ?
O4 Ti4 Ti1 39.34(9) . . ?
O4 Ti4 O5 168.78(14) . 3_666 ?
O4 Ti4 O8 96.13(14) . . ?
O4 Ti4 O16 90.08(13) . . ?
O5 Ti4 Ti1 129.97(10) 3_666 . ?
O5 Ti4 O8 78.14(15) 3_666 . ?
O8 Ti4 Ti1 87.22(10) . . ?
O10 Ti4 Ti1 110.48(11) . . ?
O10 Ti4 O1 102.59(15) . . ?
O10 Ti4 O4 100.20(14) . . ?
O10 Ti4 O5 87.00(15) . 3_666 ?
O10 Ti4 O8 161.85(14) . . ?
O10 Ti4 O16 90.96(16) . . ?
O16 Ti4 Ti1 126.38(10) . . ?
O16 Ti4 O5 98.45(14) . 3_666 ?
O16 Ti4 O8 81.10(15) . . ?
O1 Ti2 Ti1 35.38(9) . . ?
O1 Ti2 O2 73.58(13) . . ?
O1 Ti2 O6 90.36(13) . 3_666 ?
O1 Ti2 O15 82.96(13) . . ?
O2 Ti2 Ti1 38.49(10) . . ?
O2 Ti2 O6 162.39(14) . 3_666 ?
O2 Ti2 O15 91.24(16) . . ?
O6 Ti2 Ti1 124.63(10) 3_666 . ?
O6 Ti2 O15 79.40(15) 3_666 . ?
O15 Ti2 Ti1 82.69(10) . . ?
O17 Ti2 Ti1 102.92(13) . . ?
O17 Ti2 O1 96.08(16) . . ?
O17 Ti2 O2 99.06(18) . . ?
O17 Ti2 O6 89.62(16) . 3_666 ?
O17 Ti2 O15 168.96(18) . . ?
O18 Ti2 Ti1 136.55(14) . . ?
O18 Ti2 O1 166.06(17) . . ?
O18 Ti2 O2 100.87(17) . . ?
O18 Ti2 O6 93.09(16) . 3_666 ?
O18 Ti2 O15 84.41(17) . . ?
O18 Ti2 O17 97.5(2) . . ?
O3 Ti3 Ti1 120.91(10) . . ?
O3 Ti3 O11 84.51(16) . . ?
O4 Ti3 Ti1 35.13(9) . . ?
O4 Ti3 O3 87.59(13) . . ?
O4 Ti3 O11 82.57(13) . . ?
O4 Ti3 O12 73.52(13) . . ?
O7 Ti3 Ti1 104.42(16) . . ?
O7 Ti3 O3 91.93(18) . . ?
O7 Ti3 O4 96.50(18) . . ?
O7 Ti3 O9 98.3(2) . . ?
O7 Ti3 O11 176.35(19) . . ?
O7 Ti3 O12 97.41(19) . . ?
O9 Ti3 Ti1 136.59(15) . . ?
O9 Ti3 O3 94.34(17) . . ?
O9 Ti3 O4 165.04(17) . . ?
O9 Ti3 O11 82.85(18) . . ?
O9 Ti3 O12 102.05(18) . . ?
O11 Ti3 Ti1 76.85(10) . . ?
O12 Ti3 Ti1 39.16(10) . . ?
O12 Ti3 O3 159.71(14) . . ?
O12 Ti3 O11 85.73(17) . . ?
Ti4 O1 Ti1 102.76(14) . . ?
Ti4 O1 Ti2 137.69(15) . . ?
Ti2 O1 Ti1 110.71(14) . . ?
Ti2 O2 Ti1 105.30(15) . . ?
C38 O2 Ti1 123.6(3) . . ?
C38 O2 Ti2 131.1(3) . . ?
C12 O3 Ti3 137.5(3) . . ?
Ti4 O4 Ti1 103.78(14) . . ?
Ti4 O4 Ti3 141.64(16) . . ?
Ti3 O4 Ti1 109.99(14) . . ?
C22 O5 Ti4 136.0(3) . 3_666 ?
C22 O6 Ti2 134.6(3) . 3_666 ?
C43 O7 Ti3 144.5(9) . . ?
C43A O7 Ti3 162.9(10) . . ?
C1 O8 Ti4 130.5(3) . . ?
C5 O9 Ti3 144.6(5) . . ?
C37 O10 Ti4 146.4(5) . . ?
C37A O10 Ti4 145.5(9) . . ?
C30 O11 Ti3 127.6(4) . . ?
Ti3 O12 Ti1 104.28(14) . . ?
C33 O12 Ti1 123.0(3) . . ?
C33 O12 Ti3 128.0(3) . . ?
C9 O13 Ti1 145.6(5) . . ?
C9A O13 Ti1 145.6(9) . . ?
C30 O14 Ti1 127.3(4) . . ?
C1 O15 Ti2 134.8(3) . . ?
C12 O16 Ti4 135.4(3) . . ?
C31 O17 Ti2 131.7(5) . . ?
C31A O17 Ti2 140.5(10) . . ?
C34 O18 Ti2 144.7(4) . . ?
Ti1 N1 H1 105.5 . . ?
C3 N1 Ti1 110.6(4) . . ?
C3 N1 H1 105.5 . . ?
C3 N1 C13 118.7(5) . . ?
C13 N1 Ti1 110.0(4) . . ?
C13 N1 H1 105.5 . . ?
O8 C1 C26 115.7(5) . . ?
O15 C1 O8 127.8(5) . . ?
O15 C1 C26 116.5(5) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C43 C2 H2A 109.5 . . ?
C43 C2 H2B 109.5 . . ?
C43 C2 H2C 109.5 . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
N1 C3 C38 110.1(5) . . ?
H3A C3 H3B 108.2 . . ?
C38 C3 H3A 109.6 . . ?
C38 C3 H3B 109.6 . . ?
Fe1 C4 H4 126.9 . . ?
C8 C4 Fe1 69.3(3) . . ?
C8 C4 H4 125.7 . . ?
C32 C4 Fe1 69.7(3) . . ?
C32 C4 H4 125.7 . . ?
C32 C4 C8 108.7(5) . . ?
O9 C5 H5 108.2 . . ?
O9 C5 C41 109.7(9) . . ?
O9 C5 C45 108.0(9) . . ?
C41 C5 H5 108.2 . . ?
C45 C5 H5 108.2 . . ?
C45 C5 C41 114.5(8) . . ?
Fe1 C6 H6 126.2 . . ?
C10 C6 Fe1 68.9(3) . . ?
C10 C6 H6 126.4 . . ?
C32 C6 Fe1 70.0(3) . . ?
C32 C6 H6 126.4 . . ?
C32 C6 C10 107.2(4) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C34 C7 H7A 109.5 . . ?
C34 C7 H7B 109.5 . . ?
C34 C7 H7C 109.5 . . ?
Fe1 C8 H8 126.3 . . ?
C4 C8 Fe1 70.3(3) . . ?
C4 C8 H8 126.0 . . ?
C4 C8 C10 108.0(5) . . ?
C10 C8 Fe1 68.9(3) . . ?
C10 C8 H8 126.0 . . ?
O13 C9 H9 108.4 . . ?
O13 C9 C11 108.7(8) . . ?
O13 C9 C46 109.8(10) . . ?
C11 C9 H9 108.4 . . ?
C46 C9 H9 108.4 . . ?
C46 C9 C11 113.0(12) . . ?
C6 C10 Fe1 69.7(3) . . ?
C6 C10 C12 125.8(4) . . ?
C8 C10 Fe1 70.2(3) . . ?
C8 C10 C6 107.9(4) . . ?
C8 C10 C12 126.2(4) . . ?
C12 C10 Fe1 123.7(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C10 118.3(4) . . ?
O16 C12 O3 125.8(4) . . ?
O16 C12 C10 115.9(4) . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C33 C13 N1 110.2(5) . . ?
C33 C13 H13A 109.6 . . ?
C33 C13 H13B 109.6 . . ?
C20 C14 Fe1 69.0(3) . . ?
C20 C14 C22 127.5(4) . . ?
C22 C14 Fe1 123.5(3) . . ?
C24 C14 Fe1 70.2(3) . . ?
C24 C14 C20 107.4(4) . . ?
C24 C14 C22 125.0(4) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C31 C15 H15A 109.5 . . ?
C31 C15 H15B 109.5 . . ?
C31 C15 H15C 109.5 . . ?
Fe1 C16 H16 126.9 . . ?
C20 C16 Fe1 69.0(3) . . ?
C20 C16 H16 126.2 . . ?
C20 C16 C42 107.6(5) . . ?
C42 C16 Fe1 69.4(3) . . ?
C42 C16 H16 126.2 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 C17 H17A 109.5 . . ?
C38 C17 H17B 109.5 . . ?
C38 C17 H17C 109.5 . . ?
Fe2 C18 H18 125.5 . . ?
C26 C18 Fe2 69.6(3) . . ?
C26 C18 H18 126.1 . . ?
C35 C18 Fe2 70.4(4) . . ?
C35 C18 H18 126.1 . . ?
C35 C18 C26 107.9(6) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C19 H19A 109.5 . . ?
C31 C19 H19B 109.5 . . ?
C31 C19 H19C 109.5 . . ?
Fe1 C20 H20 125.1 . . ?
C14 C20 Fe1 70.1(3) . . ?
C14 C20 H20 125.8 . . ?
C16 C20 Fe1 70.6(3) . . ?
C16 C20 C14 108.5(5) . . ?
C16 C20 H20 125.8 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C21 H21A 109.5 . . ?
C37 C21 H21B 109.5 . . ?
C37 C21 H21C 109.5 . . ?
O5 C22 C14 115.3(4) . . ?
O6 C22 O5 125.6(4) . . ?
O6 C22 C14 119.0(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C37 C23 H23A 109.5 . . ?
C37 C23 H23B 109.5 . . ?
C37 C23 H23C 109.5 . . ?
Fe1 C24 H24 126.8 . . ?
C14 C24 Fe1 69.3(3) . . ?
C14 C24 H24 125.7 . . ?
C42 C24 Fe1 69.7(3) . . ?
C42 C24 C14 108.5(5) . . ?
C42 C24 H24 125.7 . . ?
C30 C25 Fe2 123.5(4) . . ?
C30 C25 C44 125.2(6) . . ?
C40 C25 Fe2 69.9(4) . . ?
C40 C25 C30 124.5(6) . . ?
C40 C25 C44 109.9(6) . . ?
C44 C25 Fe2 67.8(3) . . ?
C1 C26 Fe2 124.5(4) . . ?
C18 C26 Fe2 68.9(3) . . ?
C18 C26 C1 125.9(5) . . ?
C18 C26 C28 110.1(5) . . ?
C28 C26 Fe2 69.7(3) . . ?
C28 C26 C1 123.9(6) . . ?
Fe2 C27 H27 128.9 . . ?
C36 C27 Fe2 69.0(5) . . ?
C36 C27 H27 124.6 . . ?
C40 C27 Fe2 69.1(4) . . ?
C40 C27 H27 124.6 . . ?
C40 C27 C36 110.7(7) . . ?
Fe2 C28 H28 126.1 . . ?
C26 C28 Fe2 68.3(4) . . ?
C26 C28 H28 127.3 . . ?
C48 C28 Fe2 69.9(4) . . ?
C48 C28 C26 105.4(7) . . ?
C48 C28 H28 127.3 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C29 H29A 109.5 . . ?
C33 C29 H29B 109.5 . . ?
C33 C29 H29C 109.5 . . ?
O11 C30 O14 126.7(5) . . ?
O11 C30 C25 119.0(5) . . ?
O14 C30 C25 114.2(5) . . ?
O17 C31 C15 105.3(11) . . ?
O17 C31 C19 108.4(10) . . ?
O17 C31 H31 108.4 . . ?
C15 C31 H31 108.4 . . ?
C19 C31 C15 117.6(13) . . ?
C19 C31 H31 108.4 . . ?
Fe1 C32 H32 126.5 . . ?
C4 C32 Fe1 70.2(3) . . ?
C4 C32 C6 108.3(5) . . ?
C4 C32 H32 125.9 . . ?
C6 C32 Fe1 69.0(3) . . ?
C6 C32 H32 125.9 . . ?
O12 C33 C13 105.2(5) . . ?
O12 C33 C29 111.6(6) . . ?
O12 C33 H33 109.7 . . ?
C13 C33 C29 110.9(6) . . ?
C13 C33 H33 109.7 . . ?
C29 C33 H33 109.7 . . ?
O18 C34 C7 108.4(7) . . ?
O18 C34 H34 108.8 . . ?
O18 C34 C39 108.9(8) . . ?
C7 C34 H34 108.8 . . ?
C39 C34 C7 113.1(9) . . ?
C39 C34 H34 108.8 . . ?
Fe2 C35 H35 127.3 . . ?
C18 C35 Fe2 68.5(4) . . ?
C18 C35 H35 126.3 . . ?
C18 C35 C48 107.4(6) . . ?
C48 C35 Fe2 69.5(4) . . ?
C48 C35 H35 126.3 . . ?
Fe2 C36 H36 127.9 . . ?
C27 C36 Fe2 70.4(5) . . ?
C27 C36 H36 125.1 . . ?
C27 C36 C44 109.7(7) . . ?
C44 C36 Fe2 68.1(4) . . ?
C44 C36 H36 125.1 . . ?
O10 C37 C21 115.8(11) . . ?
O10 C37 C23 113.7(10) . . ?
O10 C37 H37 101.1 . . ?
C21 C37 H37 101.1 . . ?
C23 C37 C21 119.8(12) . . ?
C23 C37 H37 101.1 . . ?
O2 C38 C3 106.7(5) . . ?
O2 C38 C17 113.4(6) . . ?
O2 C38 H38 109.1 . . ?
C3 C38 H38 109.1 . . ?
C17 C38 C3 109.3(7) . . ?
C17 C38 H38 109.1 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Fe2 C40 H40 125.2 . . ?
C25 C40 Fe2 68.4(4) . . ?
C25 C40 H40 127.4 . . ?
C27 C40 Fe2 70.6(4) . . ?
C27 C40 C25 105.1(8) . . ?
C27 C40 H40 127.4 . . ?
C5 C41 H41A 109.5 . . ?
C5 C41 H41B 109.5 . . ?
C5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Fe1 C42 H42 125.7 . . ?
C16 C42 Fe1 69.6(3) . . ?
C16 C42 H42 126.0 . . ?
C24 C42 Fe1 70.2(3) . . ?
C24 C42 C16 107.9(5) . . ?
C24 C42 H42 126.0 . . ?
O7 C43 C2 106.2(16) . . ?
O7 C43 H43 114.3 . . ?
O7 C43 C47 113.6(17) . . ?
C2 C43 H43 114.3 . . ?
C47 C43 C2 92(2) . . ?
C47 C43 H43 114.3 . . ?
Fe2 C44 H44 124.2 . . ?
C25 C44 Fe2 68.9(4) . . ?
C25 C44 H44 127.9 . . ?
C36 C44 Fe2 70.7(4) . . ?
C36 C44 C25 104.2(7) . . ?
C36 C44 H44 127.9 . . ?
C5 C45 H45A 109.5 . . ?
C5 C45 H45B 109.5 . . ?
C5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C46 H46A 109.5 . . ?
C9 C46 H46B 109.5 . . ?
C9 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Fe2 C48 H48 128.7 . . ?
C28 C48 Fe2 69.1(4) . . ?
C28 C48 C35 109.1(6) . . ?
C28 C48 H48 125.5 . . ?
C35 C48 Fe2 68.4(5) . . ?
C35 C48 H48 125.5 . . ?
O13 C9A H9A 106.4 . . ?
O13 C9A C11A 104.0(15) . . ?
O13 C9A C46A 113.3(18) . . ?
C11A C9A H9A 106.4 . . ?
C11A C9A C46A 120(2) . . ?
C46A C9A H9A 106.4 . . ?
C9A C11A H11D 106.7 . . ?
C9A C11A H11E 110.2 . . ?
C9A C11A H11F 111.5 . . ?
H11D C11A H11E 109.4 . . ?
H11D C11A H11F 109.4 . . ?
H11E C11A H11F 109.5 . . ?
C9A C46A H46D 109.5 . . ?
C9A C46A H46E 109.5 . . ?
C9A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C37A C21A H21D 109.5 . . ?
C37A C21A H21E 109.5 . . ?
C37A C21A H21F 109.5 . . ?
O10 C37A H37A 110.5 . . ?
O10 C37A C23A 107(2) . . ?
C21A C37A O10 109.5(18) . . ?
C21A C37A H37A 110.5 . . ?
C21A C37A C23A 108.8(16) . . ?
C23A C37A H37A 110.5 . . ?
C37A C23A H23D 109.4 . . ?
C37A C23A H23E 109.0 . . ?
C37A C23A H23F 110.0 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C43A C47A H47D 109.5 . . ?
C43A C47A H47E 109.5 . . ?
C43A C47A H47F 109.5 . . ?
O7 C43A H43A 100.1 . . ?
O7 C43A C2A 93.6(17) . . ?
C47A C43A O7 117(2) . . ?
C47A C43A H43A 100.1 . . ?
C47A C43A C2A 140(2) . . ?
C2A C43A H43A 100.1 . . ?
C43A C2A H2AA 109.5 . . ?
C43A C2A H2AB 109.5 . . ?
C43A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C31A C15A H15D 109.5 . . ?
C31A C15A H15E 109.5 . . ?
C31A C15A H15F 109.5 . . ?
O17 C31A C15A 143(2) . . ?
O17 C31A H31A 92.0 . . ?
O17 C31A C19A 105.6(18) . . ?
C15A C31A H31A 92.0 . . ?
C15A C31A C19A 112(2) . . ?
C19A C31A H31A 92.0 . . ?
C31A C19A H19D 105.1 . . ?
C31A C19A H19E 112.2 . . ?
C31A C19A H19F 111.0 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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 C4 C8 C10 58.8(3) . . . . ?
Fe1 C4 C32 C6 -58.7(4) . . . . ?
Fe1 C6 C10 C8 -60.0(3) . . . . ?
Fe1 C6 C10 C12 117.5(5) . . . . ?
Fe1 C6 C32 C4 59.4(4) . . . . ?
Fe1 C8 C10 C6 59.8(3) . . . . ?
Fe1 C8 C10 C12 -117.8(5) . . . . ?
Fe1 C10 C12 O3 81.9(5) . . . . ?
Fe1 C10 C12 O16 -97.8(5) . . . . ?
Fe1 C14 C20 C16 60.5(4) . . . . ?
Fe1 C14 C22 O5 -97.0(5) . . . . ?
Fe1 C14 C22 O6 85.3(5) . . . . ?
Fe1 C14 C24 C42 -58.8(4) . . . . ?
Fe1 C16 C20 C14 -60.1(3) . . . . ?
Fe1 C16 C42 C24 60.1(4) . . . . ?
Fe1 C24 C42 C16 -59.7(4) . . . . ?
Fe2 C18 C26 C1 118.0(6) . . . . ?
Fe2 C18 C26 C28 -57.6(4) . . . . ?
Fe2 C18 C35 C48 58.7(5) . . . . ?
Fe2 C25 C30 O11 -102.8(6) . . . . ?
Fe2 C25 C30 O14 73.3(6) . . . . ?
Fe2 C25 C40 C27 -61.5(6) . . . . ?
Fe2 C25 C44 C36 62.5(5) . . . . ?
Fe2 C26 C28 C48 -60.4(5) . . . . ?
Fe2 C27 C36 C44 -56.8(6) . . . . ?
Fe2 C27 C40 C25 60.0(5) . . . . ?
Fe2 C28 C48 C35 -56.7(6) . . . . ?
Fe2 C35 C48 C28 57.1(5) . . . . ?
Fe2 C36 C44 C25 -61.2(4) . . . . ?
Ti1 Ti4 O1 Ti2 -141.9(3) . . . . ?
Ti1 Ti4 O4 Ti3 151.3(4) . . . . ?
Ti1 Ti4 O10 C37 -148.9(10) . . . . ?
Ti1 Ti4 O10 C37A 153.5(19) . . . . ?
Ti1 Ti2 O17 C31 40.4(8) . . . . ?
Ti1 Ti2 O17 C31A -175.5(19) . . . . ?
Ti1 Ti2 O18 C34 -91.5(8) . . . . ?
Ti1 Ti3 O7 C43 -39.2(16) . . . . ?
Ti1 Ti3 O7 C43A -160(4) . . . . ?
Ti1 Ti3 O9 C5 80.7(10) . . . . ?
Ti1 O2 C38 C3 13.4(8) . . . . ?
Ti1 O2 C38 C17 133.9(6) . . . . ?
Ti1 O12 C33 C13 -25.3(7) . . . . ?
Ti1 O12 C33 C29 -145.6(5) . . . . ?
Ti1 O13 C9 C11 93.6(12) . . . . ?
Ti1 O13 C9 C46 -142.4(10) . . . . ?
Ti1 O13 C9A C11A -92(2) . . . . ?
Ti1 O13 C9A C46A 136.2(17) . . . . ?
Ti1 O14 C30 O11 -9.7(8) . . . . ?
Ti1 O14 C30 C25 174.5(3) . . . . ?
Ti1 N1 C3 C38 45.2(8) . . . . ?
Ti1 N1 C13 C33 -45.6(7) . . . . ?
Ti4 Ti1 O13 C9 -80.9(9) . . . . ?
Ti4 Ti1 O13 C9A 78.1(16) . . . . ?
Ti4 O5 C22 O6 -4.9(8) 3_666 . . . ?
Ti4 O5 C22 C14 177.6(3) 3_666 . . . ?
Ti4 O8 C1 O15 -4.9(8) . . . . ?
Ti4 O8 C1 C26 178.2(3) . . . . ?
Ti4 O10 C37 C21 147.7(11) . . . . ?
Ti4 O10 C37 C23 -67.8(17) . . . . ?
Ti4 O10 C37A C21A -164.0(13) . . . . ?
Ti4 O10 C37A C23A -46(3) . . . . ?
Ti4 O16 C12 O3 16.9(8) . . . . ?
Ti4 O16 C12 C10 -163.4(3) . . . . ?
Ti2 Ti1 O13 C9 -151.7(8) . . . . ?
Ti2 Ti1 O13 C9A 7.3(16) . . . . ?
Ti2 O2 C38 C3 -169.7(5) . . . . ?
Ti2 O2 C38 C17 -49.2(9) . . . . ?
Ti2 O6 C22 O5 10.4(8) 3_666 . . . ?
Ti2 O6 C22 C14 -172.2(3) 3_666 . . . ?
Ti2 O15 C1 O8 5.2(9) . . . . ?
Ti2 O15 C1 C26 -177.9(4) . . . . ?
Ti2 O17 C31 C15 102.7(11) . . . . ?
Ti2 O17 C31 C19 -130.7(9) . . . . ?
Ti2 O17 C31A C15A -15(5) . . . . ?
Ti2 O17 C31A C19A 173.8(18) . . . . ?
Ti2 O18 C34 C7 -98.0(9) . . . . ?
Ti2 O18 C34 C39 138.5(9) . . . . ?
Ti3 Ti1 O13 C9 -7.4(9) . . . . ?
Ti3 Ti1 O13 C9A 151.6(16) . . . . ?
Ti3 O3 C12 O16 -6.5(8) . . . . ?
Ti3 O3 C12 C10 173.8(3) . . . . ?
Ti3 O7 C43 C2 158.5(14) . . . . ?
Ti3 O7 C43 C47 -102(2) . . . . ?
Ti3 O7 C43A C47A 45(5) . . . . ?
Ti3 O7 C43A C2A -163(3) . . . . ?
Ti3 O9 C5 C41 -133.8(9) . . . . ?
Ti3 O9 C5 C45 100.9(10) . . . . ?
Ti3 O11 C30 O14 24.1(8) . . . . ?
Ti3 O11 C30 C25 -160.3(4) . . . . ?
Ti3 O12 C33 C13 -177.1(4) . . . . ?
Ti3 O12 C33 C29 62.6(8) . . . . ?
O1 Ti1 O13 C9 -117.4(9) . . . . ?
O1 Ti1 O13 C9A 41.6(16) . . . . ?
O1 Ti4 O4 Ti1 8.96(14) . . . . ?
O1 Ti4 O4 Ti3 160.3(3) . . . . ?
O1 Ti4 O10 C37 -107.4(11) . . . . ?
O1 Ti4 O10 C37A -165.0(19) . . . . ?
O1 Ti2 O17 C31 5.1(8) . . . . ?
O1 Ti2 O17 C31A 149.3(19) . . . . ?
O1 Ti2 O18 C34 -43.4(12) . . . . ?
O2 Ti1 O13 C9 172.4(9) . . . . ?
O2 Ti1 O13 C9A -28.6(16) . . . . ?
O2 Ti2 O17 C31 79.4(8) . . . . ?
O2 Ti2 O17 C31A -136.4(19) . . . . ?
O2 Ti2 O18 C34 -108.5(8) . . . . ?
O3 Ti3 O7 C43 83.4(16) . . . . ?
O3 Ti3 O7 C43A -37(4) . . . . ?
O3 Ti3 O9 C5 -65.4(10) . . . . ?
O4 Ti1 O13 C9 -43.1(9) . . . . ?
O4 Ti1 O13 C9A 115.9(16) . . . . ?
O4 Ti4 O1 Ti1 -8.77(13) . . . . ?
O4 Ti4 O1 Ti2 -150.7(3) . . . . ?
O4 Ti4 O10 C37 171.6(11) . . . . ?
O4 Ti4 O10 C37A 114.0(19) . . . . ?
O4 Ti3 O7 C43 -4.4(16) . . . . ?
O4 Ti3 O7 C43A -125(4) . . . . ?
O4 Ti3 O9 C5 31.5(14) . . . . ?
O5 Ti4 O1 Ti1 165.93(15) 3_666 . . . ?
O5 Ti4 O1 Ti2 24.0(3) 3_666 . . . ?
O5 Ti4 O4 Ti1 -19.4(8) 3_666 . . . ?
O5 Ti4 O4 Ti3 131.9(7) 3_666 . . . ?
O5 Ti4 O10 C37 -17.0(11) 3_666 . . . ?
O5 Ti4 O10 C37A -75(2) 3_666 . . . ?
O6 Ti2 O17 C31 -85.2(8) 3_666 . . . ?
O6 Ti2 O17 C31A 59.0(19) 3_666 . . . ?
O6 Ti2 O18 C34 60.7(8) 3_666 . . . ?
O7 Ti3 O9 C5 -158.0(10) . . . . ?
O8 Ti4 O1 Ti1 87.83(15) . . . . ?
O8 Ti4 O1 Ti2 -54.1(3) . . . . ?
O8 Ti4 O4 Ti1 -78.00(16) . . . . ?
O8 Ti4 O4 Ti3 73.3(3) . . . . ?
O8 Ti4 O10 C37 17.8(13) . . . . ?
O8 Ti4 O10 C37A -40(2) . . . . ?
O8 C1 C26 Fe2 81.4(6) . . . . ?
O8 C1 C26 C18 -6.2(8) . . . . ?
O8 C1 C26 C28 168.8(5) . . . . ?
O9 Ti3 O7 C43 178.1(16) . . . . ?
O9 Ti3 O7 C43A 57(4) . . . . ?
O10 Ti4 O1 Ti1 -106.90(15) . . . . ?
O10 Ti4 O1 Ti2 111.2(3) . . . . ?
O10 Ti4 O4 Ti1 109.95(16) . . . . ?
O10 Ti4 O4 Ti3 -98.8(3) . . . . ?
O11 Ti3 O9 C5 18.5(10) . . . . ?
O12 Ti1 O13 C9 27.2(9) . . . . ?
O12 Ti1 O13 C9A -173.8(16) . . . . ?
O12 Ti3 O7 C43 -78.5(16) . . . . ?
O12 Ti3 O7 C43A 161(4) . . . . ?
O12 Ti3 O9 C5 102.5(10) . . . . ?
O14 Ti1 O13 C9 84.5(11) . . . . ?
O14 Ti1 O13 C9A -116.5(17) . . . . ?
O15 Ti2 O17 C31 -79.2(12) . . . . ?
O15 Ti2 O17 C31A 65(2) . . . . ?
O15 Ti2 O18 C34 -18.3(8) . . . . ?
O15 C1 C26 Fe2 -95.9(6) . . . . ?
O15 C1 C26 C18 176.5(5) . . . . ?
O15 C1 C26 C28 -8.5(8) . . . . ?
O16 Ti4 O1 Ti1 39.6(5) . . . . ?
O16 Ti4 O1 Ti2 -102.4(5) . . . . ?
O16 Ti4 O4 Ti1 -159.06(16) . . . . ?
O16 Ti4 O4 Ti3 -7.8(3) . . . . ?
O16 Ti4 O10 C37 81.4(11) . . . . ?
O16 Ti4 O10 C37A 24(2) . . . . ?
O17 Ti2 O18 C34 150.7(8) . . . . ?
O18 Ti2 O17 C31 -178.2(8) . . . . ?
O18 Ti2 O17 C31A -34.1(19) . . . . ?
N1 Ti1 O13 C9 100.0(9) . . . . ?
N1 Ti1 O13 C9A -101.0(16) . . . . ?
N1 C3 C38 O2 -37.3(9) . . . . ?
N1 C3 C38 C17 -160.3(7) . . . . ?
N1 C13 C33 O12 44.4(8) . . . . ?
N1 C13 C33 C29 165.2(7) . . . . ?
C1 C26 C28 Fe2 -118.6(5) . . . . ?
C1 C26 C28 C48 -179.0(5) . . . . ?
C3 N1 C13 C33 -174.4(7) . . . . ?
C4 C8 C10 Fe1 -59.7(4) . . . . ?
C4 C8 C10 C6 0.1(6) . . . . ?
C4 C8 C10 C12 -177.5(5) . . . . ?
C6 C10 C12 O3 -6.3(7) . . . . ?
C6 C10 C12 O16 174.0(5) . . . . ?
C8 C4 C32 Fe1 58.5(4) . . . . ?
C8 C4 C32 C6 -0.2(6) . . . . ?
C8 C10 C12 O3 170.9(5) . . . . ?
C8 C10 C12 O16 -8.8(7) . . . . ?
C10 C6 C32 Fe1 -59.1(3) . . . . ?
C10 C6 C32 C4 0.3(6) . . . . ?
C13 N1 C3 C38 173.7(6) . . . . ?
C14 C24 C42 Fe1 58.6(3) . . . . ?
C14 C24 C42 C16 -1.1(6) . . . . ?
C18 C26 C28 Fe2 57.1(4) . . . . ?
C18 C26 C28 C48 -3.3(7) . . . . ?
C18 C35 C48 Fe2 -58.1(5) . . . . ?
C18 C35 C48 C28 -1.0(9) . . . . ?
C20 C14 C22 O5 175.0(4) . . . . ?
C20 C14 C22 O6 -2.7(7) . . . . ?
C20 C14 C24 Fe1 59.1(3) . . . . ?
C20 C14 C24 C42 0.3(5) . . . . ?
C20 C16 C42 Fe1 -58.6(4) . . . . ?
C20 C16 C42 C24 1.4(6) . . . . ?
C22 C14 C20 Fe1 116.8(5) . . . . ?
C22 C14 C20 C16 177.3(5) . . . . ?
C22 C14 C24 Fe1 -117.7(4) . . . . ?
C22 C14 C24 C42 -176.5(4) . . . . ?
C24 C14 C20 Fe1 -59.9(3) . . . . ?
C24 C14 C20 C16 0.6(5) . . . . ?
C24 C14 C22 O5 -8.9(7) . . . . ?
C24 C14 C22 O6 173.4(4) . . . . ?
C26 C18 C35 Fe2 -59.8(5) . . . . ?
C26 C18 C35 C48 -1.0(9) . . . . ?
C26 C28 C48 Fe2 59.3(4) . . . . ?
C26 C28 C48 C35 2.6(8) . . . . ?
C27 C36 C44 Fe2 58.2(6) . . . . ?
C27 C36 C44 C25 -3.0(9) . . . . ?
C30 C25 C40 Fe2 -117.5(6) . . . . ?
C30 C25 C40 C27 -178.9(6) . . . . ?
C30 C25 C44 Fe2 116.2(6) . . . . ?
C30 C25 C44 C36 178.7(6) . . . . ?
C32 C4 C8 Fe1 -58.7(4) . . . . ?
C32 C4 C8 C10 0.1(6) . . . . ?
C32 C6 C10 Fe1 59.8(4) . . . . ?
C32 C6 C10 C8 -0.2(6) . . . . ?
C32 C6 C10 C12 177.4(5) . . . . ?
C35 C18 C26 Fe2 60.3(5) . . . . ?
C35 C18 C26 C1 178.4(6) . . . . ?
C35 C18 C26 C28 2.8(8) . . . . ?
C36 C27 C40 Fe2 -56.4(7) . . . . ?
C36 C27 C40 C25 3.6(10) . . . . ?
C40 C25 C30 O11 -15.4(9) . . . . ?
C40 C25 C30 O14 160.7(6) . . . . ?
C40 C25 C44 Fe2 -57.1(5) . . . . ?
C40 C25 C44 C36 5.3(8) . . . . ?
C40 C27 C36 Fe2 56.4(7) . . . . ?
C40 C27 C36 C44 -0.3(11) . . . . ?
C42 C16 C20 Fe1 58.9(4) . . . . ?
C42 C16 C20 C14 -1.2(6) . . . . ?
C44 C25 C30 O11 172.2(6) . . . . ?
C44 C25 C30 O14 -11.7(8) . . . . ?
C44 C25 C40 Fe2 55.9(5) . . . . ?
C44 C25 C40 C27 -5.5(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.000 0.000 0.000 26 -1 ' '
2 0.000 0.500 0.000 363 32 ' '
3 0.208 0.198 0.617 22 0 ' '
4 0.292 0.698 0.883 22 0 ' '
5 0.500 1.000 0.500 363 32 ' '
6 0.500 0.500 0.500 26 -1 ' '
7 0.708 0.302 0.117 21 0 ' '
8 0.792 0.802 0.383 21 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 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# 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_cluster-2
_database_code_depnum_ccdc_archive 'CCDC 2119701'
loop_
_audit_author_name
_audit_author_address
Chao
;Qilu University of Technology
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H68 Fe O19 Ti5'
_chemical_formula_sum            'C36 H68 Fe O19 Ti5'
_chemical_formula_weight         1100.25
_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'
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      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                   11.7193(5)
_cell_length_b                   12.4105(5)
_cell_length_c                   19.4298(8)
_cell_angle_alpha                89.007(3)
_cell_angle_beta                 72.474(3)
_cell_angle_gamma                68.293(3)
_cell_volume                     2489.50(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.57
_cell_measurement_theta_min      4.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.364
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.0722.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18679
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.068
_diffrn_reflns_theta_min         4.754
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6954
_reflns_number_total             9201
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9201
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.001
_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)+(0.1471P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2032
_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
 C18-C12
 1.5 with sigma of 0.02
 C12-O16
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13A) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C22)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O18, C13, C13A, C22, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(2)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C13(H13A,
 H13B), C13A(H13C,H13D), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C18A(H18C,H18D), C20(H20A,H20B), C26(H26A,H26B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C19(H19), C21(H21), C24(H24), C31(H31), C32(H32), C34(H34)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F), C22(H22A,H22B,H22C), C22A(H22D,H22E,
 H22F), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.08548(7) 0.97509(6) 0.16941(4) 0.0781(2) Uani 1 1 d . . . . .
Ti1 Ti 0.38139(7) 0.49715(6) 0.15898(4) 0.0599(2) Uani 1 1 d . . . . .
Ti2 Ti 0.56352(6) 0.56898(5) 0.03398(3) 0.05653(19) Uani 1 1 d . . . . .
Ti3 Ti 0.50736(7) 0.62272(6) 0.23162(4) 0.0653(2) Uani 1 1 d . . . . .
Ti4 Ti 0.47418(9) 0.38294(7) 0.28852(4) 0.0752(2) Uani 1 1 d . . . . .
Ti5 Ti 0.26465(9) 0.63562(8) 0.36309(4) 0.0813(3) Uani 1 1 d . . . . .
O1 O 0.7224(2) 0.4547(2) 0.01835(15) 0.0647(6) Uani 1 1 d . . . . .
O2 O 0.3651(4) 0.3108(3) 0.30714(18) 0.0871(9) Uani 1 1 d . . . . .
O3 O 0.3827(4) 0.4841(3) 0.38360(16) 0.0869(9) Uani 1 1 d . . . . .
O4 O 0.3661(3) 0.7798(2) 0.22311(15) 0.0703(7) Uani 1 1 d . . . . .
O5 O 0.3709(3) 0.5457(2) 0.26145(14) 0.0657(6) Uani 1 1 d . . . . .
O6 O 0.5151(3) 0.5760(2) 0.13943(14) 0.0600(6) Uani 1 1 d . . . . .
O7 O 0.1235(4) 0.6058(4) 0.3701(2) 0.0990(11) Uani 1 1 d . . . . .
O8 O 0.4541(2) 0.4650(2) 0.05973(13) 0.0570(5) Uani 1 1 d . . . . .
O9 O 0.6078(4) 0.2653(3) 0.3066(2) 0.0970(11) Uani 1 1 d . . . . .
O10 O 0.6032(3) 0.4711(2) 0.25886(16) 0.0725(7) Uani 1 1 d . . . . .
O11 O 0.2120(5) 0.7048(4) 0.45419(19) 0.1071(12) Uani 1 1 d . . . . .
O12 O 0.3751(2) 0.7059(2) 0.05389(14) 0.0609(6) Uani 1 1 d . . . . .
O13 O 0.6182(3) 0.6896(2) 0.02057(15) 0.0639(6) Uani 1 1 d . . . . .
O14 O 0.2514(3) 0.6549(2) 0.15120(14) 0.0625(6) Uani 1 1 d . . . . .
O15 O 0.1918(3) 0.7810(3) 0.31266(17) 0.0806(8) Uani 1 1 d . . . . .
O16 O 0.4200(3) 0.6834(3) 0.33674(16) 0.0774(8) Uani 1 1 d D . . . .
O17 O 0.5115(3) 0.3550(2) 0.18127(15) 0.0692(7) Uani 1 1 d . . . . .
O18 O 0.2554(3) 0.4416(3) 0.17541(16) 0.0717(7) Uani 1 1 d . . . . .
O19 O 0.6302(3) 0.6790(3) 0.21407(18) 0.0766(7) Uani 1 1 d . . . . .
C1 C 0.5636(5) 0.8107(4) 0.0387(3) 0.0844(13) Uani 1 1 d . . . . .
H1A H 0.539247 0.828345 0.091866 0.101 Uiso 1 1 calc R U . . .
H1B H 0.484056 0.844579 0.024621 0.101 Uiso 1 1 calc R U . . .
C2 C 0.0225(11) 0.6264(15) 0.3434(6) 0.199(6) Uani 1 1 d . . . . .
H2A H -0.009106 0.562300 0.354595 0.239 Uiso 1 1 calc R U . . .
H2B H 0.056044 0.622934 0.289875 0.239 Uiso 1 1 calc R U . . .
C3 C 0.2891(11) 0.1552(8) 0.3360(5) 0.156(4) Uani 1 1 d . . . . .
H3A H 0.368975 0.096098 0.303770 0.233 Uiso 1 1 calc R U . . .
H3B H 0.215582 0.133936 0.338064 0.233 Uiso 1 1 calc R U . . .
H3C H 0.296106 0.159456 0.384768 0.233 Uiso 1 1 calc R U . . .
C4 C 0.6362(8) 0.1443(6) 0.3199(5) 0.135(3) Uani 1 1 d . . . . .
H4A H 0.714300 0.093233 0.281060 0.161 Uiso 1 1 calc R U . . .
H4B H 0.562816 0.122941 0.319792 0.161 Uiso 1 1 calc R U . . .
C5 C 0.0372(13) 0.8614(13) 0.5204(8) 0.221(6) Uani 1 1 d . . . . .
H5A H 0.014473 0.884005 0.476214 0.332 Uiso 1 1 calc R U . . .
H5B H 0.094601 0.898609 0.526646 0.332 Uiso 1 1 calc R U . . .
H5C H -0.041734 0.886637 0.562404 0.332 Uiso 1 1 calc R U . . .
C6 C 0.7391(6) 0.4265(5) 0.2538(4) 0.1026(17) Uani 1 1 d . . . . .
H6A H 0.784169 0.466664 0.217675 0.123 Uiso 1 1 calc R U . . .
H6B H 0.778822 0.342230 0.236648 0.123 Uiso 1 1 calc R U . . .
C7 C 0.7239(7) 0.7264(6) 0.1842(5) 0.131(3) Uani 1 1 d . . . . .
H7A H 0.749216 0.716983 0.130575 0.157 Uiso 1 1 calc R U . . .
H7B H 0.802038 0.685076 0.198523 0.157 Uiso 1 1 calc R U . . .
C8 C 0.1549(4) 0.8265(4) 0.1021(2) 0.0693(9) Uani 1 1 d . . . . .
C9 C -0.0846(10) 0.7337(13) 0.3696(9) 0.227(7) Uani 1 1 d . . . . .
H9A H -0.061569 0.797443 0.347479 0.340 Uiso 1 1 calc R U . . .
H9B H -0.107642 0.746489 0.422467 0.340 Uiso 1 1 calc R U . . .
H9C H -0.158538 0.731197 0.356960 0.340 Uiso 1 1 calc R U . . .
C10 C 0.7571(10) 0.4434(8) 0.3237(5) 0.138(3) Uani 1 1 d . . . . .
H10A H 0.846374 0.436479 0.315645 0.208 Uiso 1 1 calc R U . . .
H10B H 0.740050 0.384027 0.354382 0.208 Uiso 1 1 calc R U . . .
H10C H 0.697055 0.521123 0.347919 0.208 Uiso 1 1 calc R U . . .
C11 C 0.1116(7) 1.1194(4) 0.2002(4) 0.1035(18) Uani 1 1 d . . . . .
H11 H 0.114778 1.183074 0.172828 0.124 Uiso 1 1 calc R U . . .
C12 C 0.3822(12) 0.8682(9) 0.3893(7) 0.119(4) Uani 0.689(18) 1 d D . P A 1
H12A H 0.416042 0.910124 0.415082 0.179 Uiso 0.689(18) 1 calc R U P A 1
H12B H 0.290460 0.886622 0.415518 0.179 Uiso 0.689(18) 1 calc R U P A 1
H12C H 0.391636 0.891855 0.340183 0.179 Uiso 0.689(18) 1 calc R U P A 1
C12A C 0.500(4) 0.781(2) 0.4074(14) 0.150(13) Uani 0.311(18) 1 d . . P A 2
H12D H 0.589717 0.740708 0.376682 0.226 Uiso 0.311(18) 1 calc R U P A 2
H12E H 0.477464 0.732119 0.445275 0.226 Uiso 0.311(18) 1 calc R U P A 2
H12F H 0.489223 0.855338 0.430004 0.226 Uiso 0.311(18) 1 calc R U P A 2
C13 C 0.1706(10) 0.4123(10) 0.1488(5) 0.088(3) Uani 0.62(2) 1 d . U P B 1
H13A H 0.137549 0.360424 0.180961 0.105 Uiso 0.62(2) 1 calc R U P B 1
H13B H 0.218245 0.369371 0.099816 0.105 Uiso 0.62(2) 1 calc R U P B 1
C13A C 0.131(2) 0.486(3) 0.1636(15) 0.121(6) Uani 0.38(2) 1 d . U P B 2
H13C H 0.069023 0.537809 0.207941 0.145 Uiso 0.38(2) 1 calc R U P B 2
H13D H 0.138423 0.536821 0.123956 0.145 Uiso 0.38(2) 1 calc R U P B 2
C14 C 0.1592(5) 0.9209(4) 0.0602(2) 0.0755(11) Uani 1 1 d . . . . .
H14 H 0.234095 0.927116 0.026808 0.091 Uiso 1 1 calc R U . . .
C15 C 0.2693(4) 0.7221(3) 0.1021(2) 0.0627(8) Uani 1 1 d . . . . .
C16 C 0.6080(6) 0.2546(4) 0.1336(3) 0.0968(16) Uani 1 1 d . . . . .
H16A H 0.684307 0.223376 0.150784 0.116 Uiso 1 1 calc R U . . .
H16B H 0.636450 0.277482 0.084194 0.116 Uiso 1 1 calc R U . . .
C17 C 0.8234(5) 0.4457(5) 0.0465(3) 0.0941(15) Uani 1 1 d . . . . .
H17A H 0.787085 0.464121 0.099857 0.113 Uiso 1 1 calc R U . . .
H17B H 0.859705 0.504417 0.026673 0.113 Uiso 1 1 calc R U . . .
C18 C 0.4564(11) 0.7396(9) 0.3849(5) 0.096(3) Uani 0.689(18) 1 d D . P A 1
H18A H 0.550664 0.721584 0.366482 0.115 Uiso 0.689(18) 1 calc R U P A 1
H18B H 0.435651 0.712248 0.433584 0.115 Uiso 0.689(18) 1 calc R U P A 1
C18A C 0.4108(17) 0.8031(17) 0.3614(11) 0.078(5) Uani 0.311(18) 1 d . . P A 2
H18C H 0.439062 0.843272 0.318994 0.094 Uiso 0.311(18) 1 calc R U P A 2
H18D H 0.320593 0.852120 0.390201 0.094 Uiso 0.311(18) 1 calc R U P A 2
C19 C 0.0284(6) 1.0051(4) 0.0781(3) 0.0919(14) Uani 1 1 d . . . . .
H19 H 0.001336 1.077181 0.058191 0.110 Uiso 1 1 calc R U . . .
C20 C 0.0989(10) 0.7433(9) 0.5147(4) 0.154(3) Uani 1 1 d . . . . .
H20A H 0.040200 0.705712 0.509616 0.184 Uiso 1 1 calc R U . . .
H20B H 0.121692 0.720398 0.559333 0.184 Uiso 1 1 calc R U . . .
C21 C 0.0006(7) 1.1117(5) 0.2495(3) 0.1049(18) Uani 1 1 d . . . . .
H21 H -0.084737 1.168940 0.260403 0.126 Uiso 1 1 calc R U . . .
C22 C 0.0599(12) 0.5181(12) 0.1450(8) 0.115(4) Uani 0.62(2) 1 d . U P B 1
H22A H 0.029393 0.572443 0.188660 0.172 Uiso 0.62(2) 1 calc R U P B 1
H22B H -0.010486 0.495804 0.141947 0.172 Uiso 0.62(2) 1 calc R U P B 1
H22C H 0.087889 0.555755 0.101979 0.172 Uiso 0.62(2) 1 calc R U P B 1
C22A C 0.082(3) 0.425(3) 0.1495(18) 0.163(11) Uani 0.38(2) 1 d . U P B 2
H22D H 0.147615 0.345730 0.132931 0.245 Uiso 0.38(2) 1 calc R U P B 2
H22E H 0.044708 0.455326 0.111031 0.245 Uiso 0.38(2) 1 calc R U P B 2
H22F H 0.013813 0.422928 0.192889 0.245 Uiso 0.38(2) 1 calc R U P B 2
C23 C 0.1732(5) 0.9448(4) 0.2476(3) 0.0835(13) Uani 1 1 d . . . . .
C24 C -0.0529(5) 0.9621(4) 0.1304(3) 0.0922(14) Uani 1 1 d . . . . .
H24 H -0.143834 1.001280 0.151862 0.111 Uiso 1 1 calc R U . . .
C25 C 0.9277(6) 0.3305(5) 0.0292(5) 0.121(2) Uani 1 1 d . . . . .
H25A H 0.963950 0.311406 -0.023579 0.182 Uiso 1 1 calc R U . . .
H25B H 0.893447 0.272328 0.050836 0.182 Uiso 1 1 calc R U . . .
H25C H 0.995619 0.330311 0.048806 0.182 Uiso 1 1 calc R U . . .
C26 C 0.3898(7) 0.4476(6) 0.4539(3) 0.1059(18) Uani 1 1 d . . . . .
H26A H 0.376745 0.515151 0.485935 0.127 Uiso 1 1 calc R U . . .
H26B H 0.476807 0.387621 0.448211 0.127 Uiso 1 1 calc R U . . .
C27 C 0.2902(10) 0.3993(8) 0.4878(4) 0.142(3) Uani 1 1 d . . . . .
H27A H 0.308443 0.327664 0.458717 0.213 Uiso 1 1 calc R U . . .
H27B H 0.204553 0.456579 0.490239 0.213 Uiso 1 1 calc R U . . .
H27C H 0.291839 0.381745 0.536978 0.213 Uiso 1 1 calc R U . . .
C28 C 0.5574(13) 0.1645(6) 0.1308(5) 0.172(5) Uani 1 1 d . . . . .
H28A H 0.625591 0.095986 0.099098 0.258 Uiso 1 1 calc R U . . .
H28B H 0.484292 0.194252 0.111758 0.258 Uiso 1 1 calc R U . . .
H28C H 0.528222 0.142551 0.179807 0.258 Uiso 1 1 calc R U . . .
C29 C 0.2693(8) 0.2687(7) 0.3080(5) 0.129(3) Uani 1 1 d . . . . .
H29A H 0.265966 0.262482 0.257983 0.155 Uiso 1 1 calc R U . . .
H29B H 0.184330 0.326087 0.338210 0.155 Uiso 1 1 calc R U . . .
C30 C 0.2482(5) 0.8264(4) 0.2621(2) 0.0760(11) Uani 1 1 d . . . . .
C31 C 0.2192(6) 1.0146(4) 0.1982(3) 0.0876(13) Uani 1 1 d . . . . .
H31 H 0.306410 0.995640 0.168623 0.105 Uiso 1 1 calc R U . . .
C32 C 0.0354(6) 1.0053(4) 0.2806(3) 0.0970(16) Uani 1 1 d . . . . .
H32 H -0.021016 0.978764 0.316316 0.116 Uiso 1 1 calc R U . . .
C33 C 0.6586(6) 0.8648(5) 0.0004(5) 0.114(2) Uani 1 1 d . . . . .
H33A H 0.679591 0.850249 -0.052250 0.171 Uiso 1 1 calc R U . . .
H33B H 0.737845 0.830197 0.013717 0.171 Uiso 1 1 calc R U . . .
H33C H 0.619995 0.949063 0.014763 0.171 Uiso 1 1 calc R U . . .
C34 C 0.0226(4) 0.8517(4) 0.1457(3) 0.0817(12) Uani 1 1 d . . . . .
H34 H -0.008030 0.803296 0.178410 0.098 Uiso 1 1 calc R U . . .
C35 C 0.6680(10) 0.8545(7) 0.2116(7) 0.166(4) Uani 1 1 d . . . . .
H35A H 0.590855 0.894938 0.197190 0.249 Uiso 1 1 calc R U . . .
H35B H 0.732696 0.888391 0.190782 0.249 Uiso 1 1 calc R U . . .
H35C H 0.644292 0.863183 0.264679 0.249 Uiso 1 1 calc R U . . .
C36 C 0.6580(11) 0.1280(8) 0.3900(5) 0.178(5) Uani 1 1 d . . . . .
H36A H 0.724246 0.157375 0.391745 0.268 Uiso 1 1 calc R U . . .
H36B H 0.687439 0.044859 0.396709 0.268 Uiso 1 1 calc R U . . .
H36C H 0.577122 0.170964 0.428795 0.268 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C8 2.027(4) . ?
Fe1 C11 2.052(6) . ?
Fe1 C14 2.054(5) . ?
Fe1 C19 2.059(6) . ?
Fe1 C21 2.048(5) . ?
Fe1 C23 2.035(5) . ?
Fe1 C24 2.041(6) . ?
Fe1 C31 2.029(6) . ?
Fe1 C32 2.063(5) . ?
Fe1 C34 2.041(5) . ?
Ti1 Ti2 3.0757(9) . ?
Ti1 Ti3 3.1037(10) . ?
Ti1 Ti4 3.1481(10) . ?
Ti1 O5 2.045(3) . ?
Ti1 O6 2.078(3) . ?
Ti1 O8 1.841(3) . ?
Ti1 O14 2.024(3) . ?
Ti1 O17 2.001(3) . ?
Ti1 O18 1.794(3) . ?
Ti2 Ti2 3.1687(13) 2_665 ?
Ti2 O1 1.814(3) . ?
Ti2 O6 1.949(3) . ?
Ti2 O8 2.092(2) . ?
Ti2 O8 1.963(3) 2_665 ?
Ti2 O12 2.156(3) . ?
Ti2 O13 1.822(2) . ?
Ti3 Ti4 3.2729(10) . ?
Ti3 Ti5 3.1532(11) . ?
Ti3 O4 2.082(3) . ?
Ti3 O5 2.088(3) . ?
Ti3 O6 1.858(3) . ?
Ti3 O10 1.960(3) . ?
Ti3 O16 2.002(3) . ?
Ti3 O19 1.766(3) . ?
Ti4 Ti5 3.2064(12) . ?
Ti4 O2 1.767(3) . ?
Ti4 O3 2.007(3) . ?
Ti4 O5 2.088(3) . ?
Ti4 O9 1.824(4) . ?
Ti4 O10 2.120(3) . ?
Ti4 O17 2.004(3) . ?
Ti5 O3 1.998(4) . ?
Ti5 O5 2.065(3) . ?
Ti5 O7 1.791(4) . ?
Ti5 O11 1.804(4) . ?
Ti5 O15 2.061(3) . ?
Ti5 O16 2.038(3) . ?
O1 C17 1.415(6) . ?
O2 C29 1.399(8) . ?
O3 C26 1.448(6) . ?
O4 C30 1.268(6) . ?
O7 C2 1.370(12) . ?
O9 C4 1.449(7) . ?
O10 C6 1.452(7) . ?
O11 C20 1.407(9) . ?
O12 C15 1.256(5) . ?
O13 C1 1.401(5) . ?
O14 C15 1.277(5) . ?
O15 C30 1.259(6) . ?
O16 C18 1.424(10) . ?
O16 C18A 1.524(19) . ?
O17 C16 1.435(6) . ?
O18 C13 1.403(10) . ?
O18 C13A 1.44(2) . ?
O19 C7 1.404(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C33 1.511(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C9 1.417(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C29 1.464(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C36 1.458(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C20 1.363(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C10 1.466(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C35 1.513(10) . ?
C8 C14 1.423(6) . ?
C8 C15 1.480(6) . ?
C8 C34 1.442(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C21 1.399(10) . ?
C11 C31 1.429(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C18 1.498(13) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C12A C18A 1.52(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C22 1.48(2) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C22A 1.19(4) . ?
C14 H14 0.9500 . ?
C14 C19 1.439(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C28 1.455(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C25 1.459(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19 H19 0.9500 . ?
C19 C24 1.414(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C32 1.413(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C30 1.480(6) . ?
C23 C31 1.404(7) . ?
C23 C32 1.442(8) . ?
C24 H24 0.9500 . ?
C24 C34 1.413(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.481(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
C8 Fe1 C11 148.3(2) . . ?
C8 Fe1 C14 40.81(17) . . ?
C8 Fe1 C19 68.43(19) . . ?
C8 Fe1 C21 170.8(2) . . ?
C8 Fe1 C23 109.02(17) . . ?
C8 Fe1 C24 68.64(19) . . ?
C8 Fe1 C31 115.83(19) . . ?
C8 Fe1 C32 132.0(2) . . ?
C8 Fe1 C34 41.53(18) . . ?
C11 Fe1 C14 115.7(2) . . ?
C11 Fe1 C19 108.4(2) . . ?
C11 Fe1 C32 67.8(3) . . ?
C14 Fe1 C19 40.9(2) . . ?
C14 Fe1 C32 170.67(19) . . ?
C19 Fe1 C32 147.8(2) . . ?
C21 Fe1 C11 39.9(3) . . ?
C21 Fe1 C14 147.6(2) . . ?
C21 Fe1 C19 115.9(2) . . ?
C21 Fe1 C32 40.2(2) . . ?
C23 Fe1 C11 68.1(2) . . ?
C23 Fe1 C14 130.69(19) . . ?
C23 Fe1 C19 169.6(2) . . ?
C23 Fe1 C21 68.2(2) . . ?
C23 Fe1 C24 149.2(2) . . ?
C23 Fe1 C32 41.2(2) . . ?
C23 Fe1 C34 116.9(2) . . ?
C24 Fe1 C11 130.4(2) . . ?
C24 Fe1 C14 68.7(2) . . ?
C24 Fe1 C19 40.3(2) . . ?
C24 Fe1 C21 108.9(3) . . ?
C24 Fe1 C32 116.3(3) . . ?
C31 Fe1 C11 41.0(2) . . ?
C31 Fe1 C14 107.8(2) . . ?
C31 Fe1 C19 130.7(2) . . ?
C31 Fe1 C21 68.2(3) . . ?
C31 Fe1 C23 40.4(2) . . ?
C31 Fe1 C24 169.4(2) . . ?
C31 Fe1 C32 68.6(3) . . ?
C31 Fe1 C34 148.9(2) . . ?
C34 Fe1 C11 169.0(2) . . ?
C34 Fe1 C14 69.3(2) . . ?
C34 Fe1 C19 68.4(2) . . ?
C34 Fe1 C21 131.0(3) . . ?
C34 Fe1 C24 40.5(2) . . ?
C34 Fe1 C32 108.9(2) . . ?
Ti2 Ti1 Ti3 74.11(2) . . ?
Ti2 Ti1 Ti4 120.37(3) . . ?
Ti3 Ti1 Ti4 63.13(2) . . ?
O5 Ti1 Ti2 115.93(8) . . ?
O5 Ti1 Ti3 41.86(8) . . ?
O5 Ti1 Ti4 40.90(8) . . ?
O5 Ti1 O6 77.38(11) . . ?
O6 Ti1 Ti2 38.66(7) . . ?
O6 Ti1 Ti3 35.52(7) . . ?
O6 Ti1 Ti4 89.57(7) . . ?
O8 Ti1 Ti2 41.58(8) . . ?
O8 Ti1 Ti3 114.51(8) . . ?
O8 Ti1 Ti4 132.62(8) . . ?
O8 Ti1 O5 155.60(12) . . ?
O8 Ti1 O6 79.22(11) . . ?
O8 Ti1 O14 92.53(11) . . ?
O8 Ti1 O17 95.16(11) . . ?
O14 Ti1 Ti2 82.29(8) . . ?
O14 Ti1 Ti3 89.02(8) . . ?
O14 Ti1 Ti4 132.93(8) . . ?
O14 Ti1 O5 92.84(11) . . ?
O14 Ti1 O6 86.52(10) . . ?
O17 Ti1 Ti2 99.50(9) . . ?
O17 Ti1 Ti3 82.26(9) . . ?
O17 Ti1 Ti4 38.23(8) . . ?
O17 Ti1 O5 77.68(11) . . ?
O17 Ti1 O6 88.95(11) . . ?
O17 Ti1 O14 170.20(12) . . ?
O18 Ti1 Ti2 140.43(10) . . ?
O18 Ti1 Ti3 144.35(10) . . ?
O18 Ti1 Ti4 93.87(10) . . ?
O18 Ti1 O5 102.81(13) . . ?
O18 Ti1 O6 174.86(12) . . ?
O18 Ti1 O8 101.12(13) . . ?
O18 Ti1 O14 88.34(13) . . ?
O18 Ti1 O17 96.12(13) . . ?
Ti1 Ti2 Ti2 71.78(3) . 2_665 ?
O1 Ti2 Ti1 104.95(9) . . ?
O1 Ti2 Ti2 99.03(9) . 2_665 ?
O1 Ti2 O6 94.78(12) . . ?
O1 Ti2 O8 98.07(11) . . ?
O1 Ti2 O8 95.96(12) . 2_665 ?
O1 Ti2 O12 179.16(12) . . ?
O1 Ti2 O13 96.30(12) . . ?
O6 Ti2 Ti1 41.78(8) . . ?
O6 Ti2 Ti2 113.41(8) . 2_665 ?
O6 Ti2 O8 76.54(10) . . ?
O6 Ti2 O8 152.81(12) . 2_665 ?
O6 Ti2 O12 84.56(11) . . ?
O8 Ti2 Ti1 111.13(8) 2_665 . ?
O8 Ti2 Ti1 35.73(7) . . ?
O8 Ti2 Ti2 37.17(7) . 2_665 ?
O8 Ti2 Ti2 40.10(7) 2_665 2_665 ?
O8 Ti2 O8 77.27(11) 2_665 . ?
O8 Ti2 O12 84.86(10) 2_665 . ?
O8 Ti2 O12 82.30(10) . . ?
O12 Ti2 Ti1 74.91(7) . . ?
O12 Ti2 Ti2 81.72(7) . 2_665 ?
O13 Ti2 Ti1 135.95(9) . . ?
O13 Ti2 Ti2 142.36(10) . 2_665 ?
O13 Ti2 O6 99.23(12) . . ?
O13 Ti2 O8 104.31(12) . 2_665 ?
O13 Ti2 O8 165.30(11) . . ?
O13 Ti2 O12 83.29(11) . . ?
Ti1 Ti3 Ti4 59.10(2) . . ?
Ti1 Ti3 Ti5 78.82(3) . . ?
Ti5 Ti3 Ti4 59.83(3) . . ?
O4 Ti3 Ti1 87.66(8) . . ?
O4 Ti3 Ti4 128.95(9) . . ?
O4 Ti3 Ti5 77.65(9) . . ?
O4 Ti3 O5 90.87(12) . . ?
O5 Ti3 Ti1 40.80(7) . . ?
O5 Ti3 Ti4 38.40(8) . . ?
O5 Ti3 Ti5 40.32(8) . . ?
O6 Ti3 Ti1 40.53(8) . . ?
O6 Ti3 Ti4 89.84(8) . . ?
O6 Ti3 Ti5 117.85(9) . . ?
O6 Ti3 O4 86.07(11) . . ?
O6 Ti3 O5 81.32(11) . . ?
O6 Ti3 O10 99.43(12) . . ?
O6 Ti3 O16 155.25(14) . . ?
O10 Ti3 Ti1 87.87(9) . . ?
O10 Ti3 Ti4 38.36(9) . . ?
O10 Ti3 Ti5 87.86(10) . . ?
O10 Ti3 O4 165.41(13) . . ?
O10 Ti3 O5 76.75(12) . . ?
O10 Ti3 O16 89.88(13) . . ?
O16 Ti3 Ti1 117.94(10) . . ?
O16 Ti3 Ti4 83.31(9) . . ?
O16 Ti3 Ti5 39.12(10) . . ?
O16 Ti3 O4 79.99(13) . . ?
O16 Ti3 O5 78.56(12) . . ?
O19 Ti3 Ti1 143.63(11) . . ?
O19 Ti3 Ti4 135.91(11) . . ?
O19 Ti3 Ti5 137.05(11) . . ?
O19 Ti3 O4 94.23(13) . . ?
O19 Ti3 O5 173.33(13) . . ?
O19 Ti3 O6 103.29(14) . . ?
O19 Ti3 O10 97.59(14) . . ?
O19 Ti3 O16 98.08(14) . . ?
Ti1 Ti4 Ti3 57.77(2) . . ?
Ti1 Ti4 Ti5 77.38(3) . . ?
Ti5 Ti4 Ti3 58.23(2) . . ?
O2 Ti4 Ti1 92.08(11) . . ?
O2 Ti4 Ti3 142.58(12) . . ?
O2 Ti4 Ti5 96.51(13) . . ?
O2 Ti4 O3 92.78(16) . . ?
O2 Ti4 O5 104.36(15) . . ?
O2 Ti4 O9 96.65(17) . . ?
O2 Ti4 O10 175.95(14) . . ?
O2 Ti4 O17 91.67(14) . . ?
O3 Ti4 Ti1 114.03(11) . . ?
O3 Ti4 Ti3 81.94(10) . . ?
O3 Ti4 Ti5 36.71(10) . . ?
O3 Ti4 O5 75.52(12) . . ?
O3 Ti4 O10 89.92(14) . . ?
O5 Ti4 Ti1 39.88(7) . . ?
O5 Ti4 Ti3 38.40(8) . . ?
O5 Ti4 Ti5 39.19(8) . . ?
O5 Ti4 O10 73.41(11) . . ?
O9 Ti4 Ti1 141.19(14) . . ?
O9 Ti4 Ti3 120.67(13) . . ?
O9 Ti4 Ti5 138.30(13) . . ?
O9 Ti4 O3 103.25(17) . . ?
O9 Ti4 O5 158.98(15) . . ?
O9 Ti4 O10 85.65(15) . . ?
O9 Ti4 O17 103.63(16) . . ?
O10 Ti4 Ti1 84.06(8) . . ?
O10 Ti4 Ti3 35.02(8) . . ?
O10 Ti4 Ti5 83.87(9) . . ?
O17 Ti4 Ti1 38.17(8) . . ?
O17 Ti4 Ti3 77.84(8) . . ?
O17 Ti4 Ti5 115.32(8) . . ?
O17 Ti4 O3 152.02(13) . . ?
O17 Ti4 O5 76.62(11) . . ?
O17 Ti4 O10 84.54(12) . . ?
Ti3 Ti5 Ti4 61.94(3) . . ?
O3 Ti5 Ti3 85.29(10) . . ?
O3 Ti5 Ti4 36.92(9) . . ?
O3 Ti5 O5 76.25(12) . . ?
O3 Ti5 O15 161.92(14) . . ?
O3 Ti5 O16 86.29(15) . . ?
O5 Ti5 Ti3 40.88(8) . . ?
O5 Ti5 Ti4 39.72(8) . . ?
O7 Ti5 Ti3 133.39(13) . . ?
O7 Ti5 Ti4 96.91(14) . . ?
O7 Ti5 O3 101.71(18) . . ?
O7 Ti5 O5 95.55(16) . . ?
O7 Ti5 O11 97.4(2) . . ?
O7 Ti5 O15 88.63(17) . . ?
O7 Ti5 O16 168.59(16) . . ?
O11 Ti5 Ti3 128.32(16) . . ?
O11 Ti5 Ti4 131.28(15) . . ?
O11 Ti5 O3 94.50(18) . . ?
O11 Ti5 O5 165.43(18) . . ?
O11 Ti5 O15 98.88(17) . . ?
O11 Ti5 O16 90.03(18) . . ?
O15 Ti5 Ti3 76.89(9) . . ?
O15 Ti5 Ti4 127.80(9) . . ?
O15 Ti5 O5 88.12(12) . . ?
O16 Ti5 Ti3 38.30(8) . . ?
O16 Ti5 Ti4 84.55(9) . . ?
O16 Ti5 O5 78.30(12) . . ?
O16 Ti5 O15 81.62(14) . . ?
C17 O1 Ti2 131.0(3) . . ?
C29 O2 Ti4 165.7(4) . . ?
Ti5 O3 Ti4 106.37(14) . . ?
C26 O3 Ti4 125.9(4) . . ?
C26 O3 Ti5 127.3(4) . . ?
C30 O4 Ti3 128.8(3) . . ?
Ti1 O5 Ti3 97.35(11) . . ?
Ti1 O5 Ti4 99.23(12) . . ?
Ti1 O5 Ti5 150.33(16) . . ?
Ti3 O5 Ti4 103.20(13) . . ?
Ti5 O5 Ti3 98.80(12) . . ?
Ti5 O5 Ti4 101.09(12) . . ?
Ti2 O6 Ti1 99.56(11) . . ?
Ti3 O6 Ti1 103.95(12) . . ?
Ti3 O6 Ti2 156.01(15) . . ?
C2 O7 Ti5 145.1(7) . . ?
Ti1 O8 Ti2 148.51(15) . 2_665 ?
Ti1 O8 Ti2 102.69(11) . . ?
Ti2 O8 Ti2 102.73(11) 2_665 . ?
C4 O9 Ti4 135.9(4) . . ?
Ti3 O10 Ti4 106.61(14) . . ?
C6 O10 Ti3 125.7(3) . . ?
C6 O10 Ti4 127.6(3) . . ?
C20 O11 Ti5 138.0(6) . . ?
C15 O12 Ti2 130.5(2) . . ?
C1 O13 Ti2 137.1(3) . . ?
C15 O14 Ti1 126.3(2) . . ?
C30 O15 Ti5 130.8(3) . . ?
Ti3 O16 Ti5 102.57(13) . . ?
C18 O16 Ti3 130.9(4) . . ?
C18 O16 Ti5 126.5(4) . . ?
C18A O16 Ti3 118.6(7) . . ?
C18A O16 Ti5 122.9(7) . . ?
Ti1 O17 Ti4 103.60(13) . . ?
C16 O17 Ti1 129.4(3) . . ?
C16 O17 Ti4 127.0(3) . . ?
C13 O18 Ti1 148.3(5) . . ?
C13A O18 Ti1 132.0(10) . . ?
C7 O19 Ti3 166.7(5) . . ?
O13 C1 H1A 109.6 . . ?
O13 C1 H1B 109.6 . . ?
O13 C1 C33 110.4(4) . . ?
H1A C1 H1B 108.1 . . ?
C33 C1 H1A 109.6 . . ?
C33 C1 H1B 109.6 . . ?
O7 C2 H2A 108.2 . . ?
O7 C2 H2B 108.2 . . ?
O7 C2 C9 116.4(11) . . ?
H2A C2 H2B 107.3 . . ?
C9 C2 H2A 108.2 . . ?
C9 C2 H2B 108.2 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C29 C3 H3A 109.5 . . ?
C29 C3 H3B 109.5 . . ?
C29 C3 H3C 109.5 . . ?
O9 C4 H4A 109.8 . . ?
O9 C4 H4B 109.8 . . ?
O9 C4 C36 109.2(8) . . ?
H4A C4 H4B 108.3 . . ?
C36 C4 H4A 109.8 . . ?
C36 C4 H4B 109.8 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C20 C5 H5A 109.5 . . ?
C20 C5 H5B 109.5 . . ?
C20 C5 H5C 109.5 . . ?
O10 C6 H6A 109.2 . . ?
O10 C6 H6B 109.2 . . ?
O10 C6 C10 112.1(6) . . ?
H6A C6 H6B 107.9 . . ?
C10 C6 H6A 109.2 . . ?
C10 C6 H6B 109.2 . . ?
O19 C7 H7A 109.9 . . ?
O19 C7 H7B 109.9 . . ?
O19 C7 C35 109.0(6) . . ?
H7A C7 H7B 108.3 . . ?
C35 C7 H7A 109.9 . . ?
C35 C7 H7B 109.9 . . ?
C14 C8 Fe1 70.6(2) . . ?
C14 C8 C15 124.9(4) . . ?
C14 C8 C34 108.8(4) . . ?
C15 C8 Fe1 124.0(3) . . ?
C34 C8 Fe1 69.8(3) . . ?
C34 C8 C15 126.3(4) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Fe1 C11 H11 127.0 . . ?
C21 C11 Fe1 69.9(4) . . ?
C21 C11 H11 126.1 . . ?
C21 C11 C31 107.9(5) . . ?
C31 C11 Fe1 68.6(3) . . ?
C31 C11 H11 126.1 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C12 H12A 109.5 . . ?
C18 C12 H12B 109.5 . . ?
C18 C12 H12C 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C18A C12A H12D 109.5 . . ?
C18A C12A H12E 109.5 . . ?
C18A C12A H12F 109.5 . . ?
O18 C13 H13A 109.4 . . ?
O18 C13 H13B 109.4 . . ?
O18 C13 C22 111.2(10) . . ?
H13A C13 H13B 108.0 . . ?
C22 C13 H13A 109.4 . . ?
C22 C13 H13B 109.4 . . ?
O18 C13A H13C 106.6 . . ?
O18 C13A H13D 106.6 . . ?
H13C C13A H13D 106.5 . . ?
C22A C13A O18 123(3) . . ?
C22A C13A H13C 106.6 . . ?
C22A C13A H13D 106.6 . . ?
Fe1 C14 H14 126.6 . . ?
C8 C14 Fe1 68.6(3) . . ?
C8 C14 H14 126.6 . . ?
C8 C14 C19 106.8(4) . . ?
C19 C14 Fe1 69.7(3) . . ?
C19 C14 H14 126.6 . . ?
O12 C15 O14 125.3(3) . . ?
O12 C15 C8 117.9(4) . . ?
O14 C15 C8 116.7(4) . . ?
O17 C16 H16A 109.5 . . ?
O17 C16 H16B 109.5 . . ?
O17 C16 C28 110.9(6) . . ?
H16A C16 H16B 108.1 . . ?
C28 C16 H16A 109.5 . . ?
C28 C16 H16B 109.5 . . ?
O1 C17 H17A 108.9 . . ?
O1 C17 H17B 108.9 . . ?
O1 C17 C25 113.2(5) . . ?
H17A C17 H17B 107.7 . . ?
C25 C17 H17A 108.9 . . ?
C25 C17 H17B 108.9 . . ?
O16 C18 C12 107.5(9) . . ?
O16 C18 H18A 110.2 . . ?
O16 C18 H18B 110.2 . . ?
C12 C18 H18A 110.2 . . ?
C12 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O16 C18A H18C 110.6 . . ?
O16 C18A H18D 110.6 . . ?
C12A C18A O16 105.8(17) . . ?
C12A C18A H18C 110.6 . . ?
C12A C18A H18D 110.6 . . ?
H18C C18A H18D 108.7 . . ?
Fe1 C19 H19 127.2 . . ?
C14 C19 Fe1 69.3(3) . . ?
C14 C19 H19 125.9 . . ?
C24 C19 Fe1 69.1(3) . . ?
C24 C19 C14 108.2(4) . . ?
C24 C19 H19 125.9 . . ?
O11 C20 H20A 109.5 . . ?
O11 C20 H20B 109.5 . . ?
C5 C20 O11 110.6(9) . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
Fe1 C21 H21 125.6 . . ?
C11 C21 Fe1 70.2(3) . . ?
C11 C21 H21 125.3 . . ?
C11 C21 C32 109.4(5) . . ?
C32 C21 Fe1 70.4(3) . . ?
C32 C21 H21 125.3 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13A C22A H22D 109.5 . . ?
C13A C22A H22E 109.5 . . ?
C13A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C30 C23 Fe1 123.2(3) . . ?
C31 C23 Fe1 69.6(3) . . ?
C31 C23 C30 127.3(5) . . ?
C31 C23 C32 108.4(5) . . ?
C32 C23 Fe1 70.5(3) . . ?
C32 C23 C30 124.2(5) . . ?
Fe1 C24 H24 125.9 . . ?
C19 C24 Fe1 70.5(3) . . ?
C19 C24 H24 125.4 . . ?
C34 C24 Fe1 69.7(3) . . ?
C34 C24 C19 109.2(5) . . ?
C34 C24 H24 125.4 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 H26A 109.4 . . ?
O3 C26 H26B 109.4 . . ?
O3 C26 C27 111.0(6) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C3 114.1(7) . . ?
O2 C29 H29A 108.7 . . ?
O2 C29 H29B 108.7 . . ?
C3 C29 H29A 108.7 . . ?
C3 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
O4 C30 C23 116.8(4) . . ?
O15 C30 O4 125.2(4) . . ?
O15 C30 C23 118.0(5) . . ?
Fe1 C31 H31 125.1 . . ?
C11 C31 Fe1 70.4(3) . . ?
C11 C31 H31 126.1 . . ?
C23 C31 Fe1 70.0(3) . . ?
C23 C31 C11 107.8(5) . . ?
C23 C31 H31 126.1 . . ?
Fe1 C32 H32 127.1 . . ?
C21 C32 Fe1 69.3(3) . . ?
C21 C32 C23 106.6(6) . . ?
C21 C32 H32 126.7 . . ?
C23 C32 Fe1 68.4(3) . . ?
C23 C32 H32 126.7 . . ?
C1 C33 H33A 109.5 . . ?
C1 C33 H33B 109.5 . . ?
C1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Fe1 C34 H34 126.5 . . ?
C8 C34 Fe1 68.7(3) . . ?
C8 C34 H34 126.5 . . ?
C24 C34 Fe1 69.8(3) . . ?
C24 C34 C8 106.9(4) . . ?
C24 C34 H34 126.5 . . ?
C7 C35 H35A 109.5 . . ?
C7 C35 H35B 109.5 . . ?
C7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C4 C36 H36A 109.5 . . ?
C4 C36 H36B 109.5 . . ?
C4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C8 C14 C19 -59.5(3) . . . . ?
Fe1 C8 C15 O12 -100.7(4) . . . . ?
Fe1 C8 C15 O14 79.9(4) . . . . ?
Fe1 C8 C34 C24 59.6(4) . . . . ?
Fe1 C11 C21 C32 59.8(4) . . . . ?
Fe1 C11 C31 C23 -60.3(4) . . . . ?
Fe1 C14 C19 C24 -58.3(4) . . . . ?
Fe1 C19 C24 C34 -59.2(4) . . . . ?
Fe1 C21 C32 C23 58.4(4) . . . . ?
Fe1 C23 C30 O4 84.8(5) . . . . ?
Fe1 C23 C30 O15 -96.8(5) . . . . ?
Fe1 C23 C31 C11 60.5(4) . . . . ?
Fe1 C23 C32 C21 -59.1(4) . . . . ?
Fe1 C24 C34 C8 -58.9(3) . . . . ?
Ti1 Ti2 O1 C17 -93.0(4) . . . . ?
Ti1 Ti2 O13 C1 -40.9(5) . . . . ?
Ti1 Ti3 O6 Ti2 168.3(5) . . . . ?
Ti1 Ti3 O19 C7 26.4(17) . . . . ?
Ti1 Ti4 O2 C29 -3(2) . . . . ?
Ti1 Ti4 O9 C4 -92.3(7) . . . . ?
Ti1 O14 C15 O12 -6.8(6) . . . . ?
Ti1 O14 C15 C8 172.5(3) . . . . ?
Ti1 O17 C16 C28 -91.0(6) . . . . ?
Ti1 O18 C13 C22 -76.5(12) . . . . ?
Ti1 O18 C13A C22A 149(2) . . . . ?
Ti2 Ti1 O8 Ti2 -143.1(3) . . . 2_665 ?
Ti2 Ti1 O18 C13 -7.9(11) . . . . ?
Ti2 Ti1 O18 C13A -59.1(16) . . . . ?
Ti2 Ti2 O1 C17 -166.4(4) 2_665 . . . ?
Ti2 Ti2 O13 C1 86.2(5) 2_665 . . . ?
Ti2 O1 C17 C25 170.5(4) . . . . ?
Ti2 O12 C15 O14 -1.2(6) . . . . ?
Ti2 O12 C15 C8 179.5(3) . . . . ?
Ti2 O13 C1 C33 -170.8(4) . . . . ?
Ti3 Ti1 O8 Ti2 -157.8(2) . . . 2_665 ?
Ti3 Ti1 O8 Ti2 -14.68(12) . . . . ?
Ti3 Ti1 O18 C13 153.9(10) . . . . ?
Ti3 Ti1 O18 C13A 102.7(16) . . . . ?
Ti3 Ti4 O2 C29 31(2) . . . . ?
Ti3 Ti4 O9 C4 -167.7(7) . . . . ?
Ti3 Ti5 O7 C2 -50.3(12) . . . . ?
Ti3 Ti5 O11 C20 162.5(7) . . . . ?
Ti3 O4 C30 O15 -4.0(7) . . . . ?
Ti3 O4 C30 C23 174.3(3) . . . . ?
Ti3 O10 C6 C10 98.6(6) . . . . ?
Ti3 O16 C18 C12 98.6(8) . . . . ?
Ti3 O16 C18A C12A -111.0(17) . . . . ?
Ti3 O19 C7 C35 101.2(18) . . . . ?
Ti4 Ti1 O8 Ti2 -89.88(11) . . . . ?
Ti4 Ti1 O8 Ti2 127.0(2) . . . 2_665 ?
Ti4 Ti1 O18 C13 -159.2(10) . . . . ?
Ti4 Ti1 O18 C13A 149.6(16) . . . . ?
Ti4 Ti3 O6 Ti1 38.07(10) . . . . ?
Ti4 Ti3 O6 Ti2 -153.7(4) . . . . ?
Ti4 Ti3 O19 C7 125.4(16) . . . . ?
Ti4 Ti5 O7 C2 -107.8(11) . . . . ?
Ti4 Ti5 O11 C20 -113.4(8) . . . . ?
Ti4 O2 C29 C3 154.5(15) . . . . ?
Ti4 O3 C26 C27 -88.0(7) . . . . ?
Ti4 O9 C4 C36 -121.9(7) . . . . ?
Ti4 O10 C6 C10 -86.6(6) . . . . ?
Ti4 O17 C16 C28 87.8(6) . . . . ?
Ti5 Ti3 O6 Ti1 -17.19(14) . . . . ?
Ti5 Ti3 O6 Ti2 151.1(3) . . . . ?
Ti5 Ti3 O19 C7 -141.8(16) . . . . ?
Ti5 Ti4 O2 C29 74(2) . . . . ?
Ti5 Ti4 O9 C4 117.1(7) . . . . ?
Ti5 O3 C26 C27 83.4(7) . . . . ?
Ti5 O7 C2 C9 -80.1(13) . . . . ?
Ti5 O11 C20 C5 -102.6(12) . . . . ?
Ti5 O15 C30 O4 11.0(7) . . . . ?
Ti5 O15 C30 C23 -167.3(3) . . . . ?
Ti5 O16 C18 C12 -85.7(8) . . . . ?
Ti5 O16 C18A C12A 118.8(16) . . . . ?
O1 Ti2 O13 C1 -160.1(5) . . . . ?
O2 Ti4 O9 C4 9.5(7) . . . . ?
O3 Ti4 O2 C29 111(2) . . . . ?
O3 Ti4 O9 C4 103.9(7) . . . . ?
O3 Ti5 O7 C2 -144.9(11) . . . . ?
O3 Ti5 O11 C20 -109.9(8) . . . . ?
O4 Ti3 O6 Ti1 -91.00(13) . . . . ?
O4 Ti3 O6 Ti2 77.3(4) . . . . ?
O4 Ti3 O19 C7 -65.4(17) . . . . ?
O5 Ti1 O8 Ti2 -27.1(3) . . . . ?
O5 Ti1 O8 Ti2 -170.3(2) . . . 2_665 ?
O5 Ti1 O18 C13 160.4(10) . . . . ?
O5 Ti1 O18 C13A 109.2(16) . . . . ?
O5 Ti3 O6 Ti1 0.48(11) . . . . ?
O5 Ti3 O6 Ti2 168.8(4) . . . . ?
O5 Ti4 O2 C29 35(2) . . . . ?
O5 Ti4 O9 C4 -172.0(6) . . . . ?
O5 Ti5 O7 C2 -67.9(11) . . . . ?
O5 Ti5 O11 C20 -159.7(8) . . . . ?
O6 Ti1 O8 Ti2 -10.57(10) . . . . ?
O6 Ti1 O8 Ti2 -153.7(3) . . . 2_665 ?
O6 Ti2 O1 C17 -51.8(4) . . . . ?
O6 Ti2 O13 C1 -64.2(5) . . . . ?
O6 Ti3 O19 C7 21.6(17) . . . . ?
O7 Ti5 O11 C20 -7.5(8) . . . . ?
O8 Ti1 O18 C13 -24.4(10) . . . . ?
O8 Ti1 O18 C13A -75.6(16) . . . . ?
O8 Ti2 O1 C17 -128.8(4) . . . . ?
O8 Ti2 O1 C17 153.2(4) 2_665 . . . ?
O8 Ti2 O13 C1 7.8(8) . . . . ?
O8 Ti2 O13 C1 102.1(5) 2_665 . . . ?
O9 Ti4 O2 C29 -145(2) . . . . ?
O10 Ti3 O6 Ti1 75.39(14) . . . . ?
O10 Ti3 O6 Ti2 -116.3(4) . . . . ?
O10 Ti3 O19 C7 123.2(17) . . . . ?
O10 Ti4 O9 C4 -167.2(7) . . . . ?
O11 Ti5 O7 C2 118.9(11) . . . . ?
O12 Ti2 O13 C1 19.2(5) . . . . ?
O13 Ti2 O1 C17 48.1(4) . . . . ?
O14 Ti1 O8 Ti2 -67.7(3) . . . 2_665 ?
O14 Ti1 O8 Ti2 75.40(12) . . . . ?
O14 Ti1 O18 C13 67.9(10) . . . . ?
O14 Ti1 O18 C13A 16.7(16) . . . . ?
O15 Ti5 O7 C2 20.1(11) . . . . ?
O15 Ti5 O11 C20 82.3(8) . . . . ?
O16 Ti3 O6 Ti1 -35.4(3) . . . . ?
O16 Ti3 O6 Ti2 132.9(4) . . . . ?
O16 Ti3 O19 C7 -145.9(17) . . . . ?
O16 Ti5 O7 C2 -11.1(16) . . . . ?
O16 Ti5 O11 C20 163.8(8) . . . . ?
O17 Ti1 O8 Ti2 118.4(3) . . . 2_665 ?
O17 Ti1 O8 Ti2 -98.51(12) . . . . ?
O17 Ti1 O18 C13 -120.9(10) . . . . ?
O17 Ti1 O18 C13A -172.1(16) . . . . ?
O17 Ti4 O2 C29 -41(2) . . . . ?
O17 Ti4 O9 C4 -83.9(7) . . . . ?
O18 Ti1 O8 Ti2 21.1(3) . . . 2_665 ?
O18 Ti1 O8 Ti2 164.20(12) . . . . ?
O19 Ti3 O6 Ti1 175.58(13) . . . . ?
O19 Ti3 O6 Ti2 -16.2(4) . . . . ?
C8 C14 C19 Fe1 58.8(3) . . . . ?
C8 C14 C19 C24 0.5(6) . . . . ?
C11 C21 C32 Fe1 -59.6(4) . . . . ?
C11 C21 C32 C23 -1.2(7) . . . . ?
C14 C8 C15 O12 -11.7(6) . . . . ?
C14 C8 C15 O14 168.9(4) . . . . ?
C14 C8 C34 Fe1 -60.1(3) . . . . ?
C14 C8 C34 C24 -0.5(6) . . . . ?
C14 C19 C24 Fe1 58.4(4) . . . . ?
C14 C19 C24 C34 -0.8(7) . . . . ?
C15 C8 C14 Fe1 -118.5(4) . . . . ?
C15 C8 C14 C19 -178.1(4) . . . . ?
C15 C8 C34 Fe1 118.0(4) . . . . ?
C15 C8 C34 C24 177.6(5) . . . . ?
C19 C24 C34 Fe1 59.7(4) . . . . ?
C19 C24 C34 C8 0.8(7) . . . . ?
C21 C11 C31 Fe1 59.1(4) . . . . ?
C21 C11 C31 C23 -1.2(6) . . . . ?
C30 C23 C31 Fe1 116.8(5) . . . . ?
C30 C23 C31 C11 177.4(5) . . . . ?
C30 C23 C32 Fe1 -117.5(5) . . . . ?
C30 C23 C32 C21 -176.6(5) . . . . ?
C31 C11 C21 Fe1 -58.3(4) . . . . ?
C31 C11 C21 C32 1.5(7) . . . . ?
C31 C23 C30 O4 -3.8(7) . . . . ?
C31 C23 C30 O15 174.6(5) . . . . ?
C31 C23 C32 Fe1 59.5(4) . . . . ?
C31 C23 C32 C21 0.4(6) . . . . ?
C32 C23 C30 O4 172.6(5) . . . . ?
C32 C23 C30 O15 -9.0(7) . . . . ?
C32 C23 C31 Fe1 -60.0(4) . . . . ?
C32 C23 C31 C11 0.5(6) . . . . ?
C34 C8 C14 Fe1 59.5(3) . . . . ?
C34 C8 C14 C19 0.0(5) . . . . ?
C34 C8 C15 O12 170.6(4) . . . . ?
C34 C8 C15 O14 -8.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
