# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_d8-2905_a
_database_code_depnum_ccdc_archive 'CCDC 1852310'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H36 Br Cu Fe2 Ti'
_chemical_formula_weight         831.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6947(6)
_cell_length_b                   18.5105(11)
_cell_length_c                   23.9218(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.907(3)
_cell_angle_gamma                90
_cell_volume                     3366.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9369
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      28.33

_exptl_crystal_description       tabular
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    2.913
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7571
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50253
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6630
_reflns_number_gt                5566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+4.2275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6630
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.80219(4) 0.41282(2) 0.27266(2) 0.03112(9) Uani 1 1 d . . . . .
Cu1 Cu 0.73512(4) 0.53192(2) 0.24761(2) 0.01992(9) Uani 1 1 d . . . . .
Fe1 Fe 0.29925(5) 0.51716(2) 0.39489(2) 0.01819(9) Uani 1 1 d . . . . .
Fe2 Fe 0.92022(5) 0.42637(2) 0.09970(2) 0.01970(10) Uani 1 1 d . . . . .
Ti1 Ti 0.61788(6) 0.67890(2) 0.22526(2) 0.01729(11) Uani 1 1 d . . . . .
C1 C 0.4051(4) 0.6174(2) 0.15880(16) 0.0445(9) Uani 1 1 d . . . . .
H1 H 0.4142 0.5668 0.1535 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3136(4) 0.65060(17) 0.19651(15) 0.0353(8) Uani 1 1 d . . . . .
H2 H 0.2466 0.6268 0.2212 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3355(4) 0.72461(17) 0.19260(16) 0.0380(8) Uani 1 1 d . . . . .
H3 H 0.2879 0.7602 0.2145 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4391(5) 0.7377(2) 0.15103(18) 0.0555(12) Uani 1 1 d . . . . .
H4 H 0.4744 0.7837 0.1392 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4822(5) 0.6705(3) 0.12968(15) 0.0602(13) Uani 1 1 d . . . . .
H5 H 0.5514 0.6627 0.1006 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8075(4) 0.71419(15) 0.31010(13) 0.0289(7) Uani 1 1 d . . . . .
H11 H 0.8430 0.6805 0.3397 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6566(4) 0.75808(15) 0.30454(13) 0.0296(7) Uani 1 1 d . . . . .
H12 H 0.5716 0.7588 0.3294 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6536(4) 0.80060(15) 0.25595(14) 0.0306(7) Uani 1 1 d . . . . .
H13 H 0.5677 0.8360 0.2426 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8001(4) 0.78164(15) 0.23050(14) 0.0303(7) Uani 1 1 d . . . . .
H14 H 0.8294 0.8010 0.1964 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8959(4) 0.72863(15) 0.26475(14) 0.0294(7) Uani 1 1 d . . . . .
H15 H 1.0023 0.7066 0.2580 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5693(4) 0.60067(14) 0.28294(12) 0.0227(6) Uani 1 1 d . . . . .
C22 C 0.5507(4) 0.54921(15) 0.31347(12) 0.0223(6) Uani 1 1 d . . . . .
C23 C 0.7946(4) 0.60992(14) 0.19222(11) 0.0198(6) Uani 1 1 d . . . . .
C24 C 0.8814(4) 0.55860(14) 0.17867(11) 0.0205(6) Uani 1 1 d . . . . .
C25 C 0.5031(4) 0.49718(14) 0.35230(11) 0.0201(6) Uani 1 1 d . . . . .
C26 C 0.3694(4) 0.44364(14) 0.33987(12) 0.0256(6) Uani 1 1 d . . . . .
H26 H 0.3061 0.4330 0.3035 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3470(4) 0.40887(15) 0.39114(13) 0.0279(7) Uani 1 1 d . . . . .
H27 H 0.2664 0.3710 0.3950 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4659(4) 0.44053(16) 0.43566(12) 0.0277(7) Uani 1 1 d . . . . .
H28 H 0.4786 0.4276 0.4745 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5623(4) 0.49475(15) 0.41219(12) 0.0246(6) Uani 1 1 d . . . . .
H29 H 0.6509 0.5245 0.4326 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2147(4) 0.62037(16) 0.37558(14) 0.0317(7) Uani 1 1 d . . . . .
H30 H 0.2714 0.6554 0.3556 0.038 Uiso 1 1 calc R U . . .
C31 C 0.0887(4) 0.56918(17) 0.35114(15) 0.0354(8) Uani 1 1 d . . . . .
H31 H 0.0467 0.5636 0.3119 0.042 Uiso 1 1 calc R U . . .
C32 C 0.0362(4) 0.52783(18) 0.39527(15) 0.0370(8) Uani 1 1 d . . . . .
H32 H -0.0484 0.4901 0.3910 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1320(4) 0.55270(18) 0.44706(14) 0.0348(7) Uani 1 1 d . . . . .
H33 H 0.1243 0.5340 0.4836 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2414(4) 0.61028(16) 0.43477(14) 0.0304(7) Uani 1 1 d . . . . .
H34 H 0.3190 0.6373 0.4616 0.036 Uiso 1 1 calc R U . . .
C35 C 0.9922(4) 0.51471(14) 0.14895(11) 0.0200(6) Uani 1 1 d . . . . .
C36 C 1.0177(4) 0.52736(14) 0.09157(12) 0.0228(6) Uani 1 1 d . . . . .
H36 H 0.9630 0.5642 0.0674 0.027 Uiso 1 1 calc R U . . .
C37 C 1.1385(4) 0.47525(15) 0.07737(13) 0.0284(7) Uani 1 1 d . . . . .
H37 H 1.1801 0.4716 0.0421 0.034 Uiso 1 1 calc R U . . .
C38 C 1.1868(4) 0.42939(15) 0.12490(13) 0.0279(7) Uani 1 1 d . . . . .
H38 H 1.2654 0.3896 0.1268 0.033 Uiso 1 1 calc R U . . .
C39 C 1.0971(4) 0.45345(15) 0.16923(12) 0.0232(6) Uani 1 1 d . . . . .
H39 H 1.1053 0.4326 0.2058 0.028 Uiso 1 1 calc R U . . .
C40 C 0.6718(4) 0.40048(17) 0.11115(14) 0.0339(7) Uani 1 1 d . . . . .
H40 H 0.6058 0.4237 0.1364 0.041 Uiso 1 1 calc R U . . .
C41 C 0.6746(4) 0.42000(18) 0.05414(15) 0.0385(8) Uani 1 1 d . . . . .
H41 H 0.6114 0.4587 0.0344 0.046 Uiso 1 1 calc R U . . .
C42 C 0.7879(5) 0.37174(18) 0.03192(14) 0.0397(8) Uani 1 1 d . . . . .
H42 H 0.8143 0.3723 -0.0056 0.048 Uiso 1 1 calc R U . . .
C43 C 0.8554(4) 0.32241(16) 0.07485(14) 0.0354(8) Uani 1 1 d . . . . .
H43 H 0.9346 0.2839 0.0713 0.042 Uiso 1 1 calc R U . . .
C44 C 0.7841(4) 0.34051(16) 0.12394(14) 0.0334(7) Uani 1 1 d . . . . .
H44 H 0.8075 0.3165 0.1594 0.040 Uiso 1 1 calc R U . . .
C45 C -0.0792(4) 0.71082(17) 0.53271(13) 0.0312(7) Uani 1 1 d . . . . .
C46 C -0.1697(4) 0.67155(16) 0.48829(13) 0.0298(7) Uani 1 1 d . . . . .
H46 H -0.1304 0.6243 0.4811 0.036 Uiso 1 1 calc R U . . .
C47 C -0.3157(4) 0.69924(18) 0.45404(14) 0.0360(8) Uani 1 1 d . . . . .
H47 H -0.3755 0.6712 0.4238 0.043 Uiso 1 1 calc R U . . .
C48 C -0.3739(5) 0.7672(2) 0.46388(16) 0.0508(10) Uani 1 1 d . . . . .
H48 H -0.4743 0.7867 0.4407 0.061 Uiso 1 1 calc R U . . .
C49 C -0.2851(7) 0.8070(2) 0.50777(18) 0.0617(13) Uani 1 1 d . . . . .
H49 H -0.3240 0.8545 0.5143 0.074 Uiso 1 1 calc R U . . .
C50 C -0.1409(6) 0.77929(18) 0.54257(15) 0.0497(10) Uani 1 1 d . . . . .
H50 H -0.0837 0.8072 0.5734 0.060 Uiso 1 1 calc R U . . .
C51 C 0.0816(5) 0.6799(2) 0.56900(17) 0.0564(11) Uani 1 1 d . . . . .
H51A H 0.1876 0.7018 0.5583 0.085 Uiso 1 1 calc R U . . .
H51B H 0.0850 0.6275 0.5634 0.085 Uiso 1 1 calc R U . . .
H51C H 0.0767 0.6903 0.6089 0.085 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
Br1 Cu1 2.3216(4) . ?
Cu1 C23 2.059(3) . ?
Cu1 C21 2.073(3) . ?
Cu1 C24 2.192(3) . ?
Cu1 C22 2.300(3) . ?
Cu1 Ti1 2.8901(6) . ?
Fe1 C26 2.024(3) . ?
Fe1 C31 2.030(3) . ?
Fe1 C25 2.032(3) . ?
Fe1 C32 2.035(3) . ?
Fe1 C33 2.035(3) . ?
Fe1 C27 2.042(3) . ?
Fe1 C29 2.044(3) . ?
Fe1 C30 2.048(3) . ?
Fe1 C34 2.052(3) . ?
Fe1 C28 2.054(3) . ?
Fe2 C40 2.030(3) . ?
Fe2 C41 2.034(3) . ?
Fe2 C36 2.035(3) . ?
Fe2 C44 2.037(3) . ?
Fe2 C35 2.041(3) . ?
Fe2 C39 2.042(3) . ?
Fe2 C42 2.044(3) . ?
Fe2 C38 2.047(3) . ?
Fe2 C37 2.050(3) . ?
Fe2 C43 2.053(3) . ?
Ti1 C21 2.074(3) . ?
Ti1 C23 2.106(3) . ?
Ti1 C4 2.340(3) . ?
Ti1 C3 2.350(3) . ?
Ti1 C14 2.355(3) . ?
Ti1 C5 2.367(3) . ?
Ti1 C13 2.372(3) . ?
Ti1 C12 2.379(3) . ?
Ti1 C15 2.386(3) . ?
Ti1 C1 2.387(3) . ?
Ti1 C2 2.394(3) . ?
Ti1 C11 2.400(3) . ?
C1 C2 1.372(5) . ?
C1 C5 1.389(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C11 C15 1.393(4) . ?
C11 C12 1.406(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.222(4) . ?
C22 C25 1.424(4) . ?
C23 C24 1.233(4) . ?
C24 C35 1.442(4) . ?
C25 C26 1.426(4) . ?
C25 C29 1.435(4) . ?
C26 C27 1.419(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.419(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C34 1.411(4) . ?
C30 C31 1.416(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.413(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.417(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.417(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.432(4) . ?
C35 C36 1.435(4) . ?
C36 C37 1.417(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.422(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.424(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C44 1.411(5) . ?
C40 C41 1.414(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.409(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.412(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 C50 1.386(5) . ?
C45 C51 1.510(5) . ?
C46 C47 1.383(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.374(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
C23 Cu1 C21 92.52(11) . . ?
C23 Cu1 C24 33.54(10) . . ?
C21 Cu1 C24 126.06(10) . . ?
C23 Cu1 C22 124.44(10) . . ?
C21 Cu1 C22 31.92(10) . . ?
C24 Cu1 C22 157.98(10) . . ?
C23 Cu1 Br1 140.30(8) . . ?
C21 Cu1 Br1 127.17(8) . . ?
C24 Cu1 Br1 106.77(7) . . ?
C22 Cu1 Br1 95.25(7) . . ?
C23 Cu1 Ti1 46.74(8) . . ?
C21 Cu1 Ti1 45.83(8) . . ?
C24 Cu1 Ti1 80.25(7) . . ?
C22 Cu1 Ti1 77.75(7) . . ?
Br1 Cu1 Ti1 172.86(2) . . ?
C26 Fe1 C31 104.80(13) . . ?
C26 Fe1 C25 41.18(11) . . ?
C31 Fe1 C25 116.36(13) . . ?
C26 Fe1 C32 115.70(13) . . ?
C31 Fe1 C32 40.66(14) . . ?
C25 Fe1 C32 149.91(13) . . ?
C26 Fe1 C33 150.88(13) . . ?
C31 Fe1 C33 68.47(14) . . ?
C25 Fe1 C33 167.54(13) . . ?
C32 Fe1 C33 40.74(13) . . ?
C26 Fe1 C27 40.85(11) . . ?
C31 Fe1 C27 125.26(13) . . ?
C25 Fe1 C27 68.98(11) . . ?
C32 Fe1 C27 106.33(13) . . ?
C33 Fe1 C27 118.63(13) . . ?
C26 Fe1 C29 68.89(12) . . ?
C31 Fe1 C29 152.44(13) . . ?
C25 Fe1 C29 41.23(11) . . ?
C32 Fe1 C29 166.61(13) . . ?
C33 Fe1 C29 129.90(13) . . ?
C27 Fe1 C29 68.33(12) . . ?
C26 Fe1 C30 126.02(12) . . ?
C31 Fe1 C30 40.63(12) . . ?
C25 Fe1 C30 107.43(12) . . ?
C32 Fe1 C30 68.23(13) . . ?
C33 Fe1 C30 68.16(13) . . ?
C27 Fe1 C30 163.48(13) . . ?
C29 Fe1 C30 120.33(12) . . ?
C26 Fe1 C34 165.04(12) . . ?
C31 Fe1 C34 68.16(13) . . ?
C25 Fe1 C34 128.74(12) . . ?
C32 Fe1 C34 68.21(13) . . ?
C33 Fe1 C34 40.56(13) . . ?
C27 Fe1 C34 153.94(12) . . ?
C29 Fe1 C34 110.83(12) . . ?
C30 Fe1 C34 40.27(12) . . ?
C26 Fe1 C28 68.57(12) . . ?
C31 Fe1 C28 164.11(13) . . ?
C25 Fe1 C28 68.83(11) . . ?
C32 Fe1 C28 127.81(13) . . ?
C33 Fe1 C28 109.85(13) . . ?
C27 Fe1 C28 40.53(12) . . ?
C29 Fe1 C28 40.38(12) . . ?
C30 Fe1 C28 154.75(13) . . ?
C34 Fe1 C28 121.59(12) . . ?
C40 Fe2 C41 40.73(13) . . ?
C40 Fe2 C36 126.75(12) . . ?
C41 Fe2 C36 109.12(12) . . ?
C40 Fe2 C44 40.60(13) . . ?
C41 Fe2 C44 68.34(13) . . ?
C36 Fe2 C44 163.25(12) . . ?
C40 Fe2 C35 106.75(12) . . ?
C41 Fe2 C35 120.15(13) . . ?
C36 Fe2 C35 41.24(11) . . ?
C44 Fe2 C35 124.50(12) . . ?
C40 Fe2 C39 118.09(13) . . ?
C41 Fe2 C39 153.85(13) . . ?
C36 Fe2 C39 69.10(11) . . ?
C44 Fe2 C39 105.49(12) . . ?
C35 Fe2 C39 41.07(11) . . ?
C40 Fe2 C42 68.06(13) . . ?
C41 Fe2 C42 40.42(14) . . ?
C36 Fe2 C42 121.64(13) . . ?
C44 Fe2 C42 67.96(13) . . ?
C35 Fe2 C42 155.72(13) . . ?
C39 Fe2 C42 162.77(13) . . ?
C40 Fe2 C38 152.65(13) . . ?
C41 Fe2 C38 164.81(14) . . ?
C36 Fe2 C38 68.64(12) . . ?
C44 Fe2 C38 118.27(13) . . ?
C35 Fe2 C38 68.79(11) . . ?
C39 Fe2 C38 40.75(12) . . ?
C42 Fe2 C38 126.91(14) . . ?
C40 Fe2 C37 165.00(13) . . ?
C41 Fe2 C37 128.09(13) . . ?
C36 Fe2 C37 40.60(11) . . ?
C44 Fe2 C37 153.76(13) . . ?
C35 Fe2 C37 68.70(11) . . ?
C39 Fe2 C37 68.55(12) . . ?
C42 Fe2 C37 109.84(13) . . ?
C38 Fe2 C37 40.60(12) . . ?
C40 Fe2 C43 68.05(13) . . ?
C41 Fe2 C43 68.07(14) . . ?
C36 Fe2 C43 155.55(12) . . ?
C44 Fe2 C43 40.38(13) . . ?
C35 Fe2 C43 161.85(12) . . ?
C39 Fe2 C43 124.58(13) . . ?
C42 Fe2 C43 40.31(14) . . ?
C38 Fe2 C43 107.36(13) . . ?
C37 Fe2 C43 120.70(13) . . ?
C21 Ti1 C23 91.13(10) . . ?
C21 Ti1 C4 133.20(12) . . ?
C23 Ti1 C4 109.57(15) . . ?
C21 Ti1 C3 102.71(12) . . ?
C23 Ti1 C3 135.31(12) . . ?
C4 Ti1 C3 34.46(14) . . ?
C21 Ti1 C14 134.09(11) . . ?
C23 Ti1 C14 95.50(11) . . ?
C4 Ti1 C14 86.56(12) . . ?
C3 Ti1 C14 103.85(11) . . ?
C21 Ti1 C5 119.92(15) . . ?
C23 Ti1 C5 79.13(13) . . ?
C4 Ti1 C5 34.70(15) . . ?
C3 Ti1 C5 57.02(14) . . ?
C14 Ti1 C5 105.93(15) . . ?
C21 Ti1 C13 118.78(11) . . ?
C23 Ti1 C13 129.89(11) . . ?
C4 Ti1 C13 79.60(14) . . ?
C3 Ti1 C13 79.51(11) . . ?
C14 Ti1 C13 34.62(11) . . ?
C5 Ti1 C13 111.96(15) . . ?
C21 Ti1 C12 85.01(11) . . ?
C23 Ti1 C12 131.62(11) . . ?
C4 Ti1 C12 107.75(14) . . ?
C3 Ti1 C12 92.21(12) . . ?
C14 Ti1 C12 57.31(11) . . ?
C5 Ti1 C12 142.44(15) . . ?
C13 Ti1 C12 34.30(11) . . ?
C21 Ti1 C15 104.41(11) . . ?
C23 Ti1 C15 77.94(11) . . ?
C4 Ti1 C15 120.46(12) . . ?
C3 Ti1 C15 135.99(11) . . ?
C14 Ti1 C15 34.62(10) . . ?
C5 Ti1 C15 129.96(13) . . ?
C13 Ti1 C15 57.12(10) . . ?
C12 Ti1 C15 56.81(11) . . ?
C21 Ti1 C1 86.25(13) . . ?
C23 Ti1 C1 82.95(11) . . ?
C4 Ti1 C1 56.92(13) . . ?
C3 Ti1 C1 56.39(12) . . ?
C14 Ti1 C1 139.63(13) . . ?
C5 Ti1 C1 33.98(14) . . ?
C13 Ti1 C1 133.91(12) . . ?
C12 Ti1 C1 144.40(12) . . ?
C15 Ti1 C1 158.18(13) . . ?
C21 Ti1 C2 76.66(12) . . ?
C23 Ti1 C2 114.77(11) . . ?
C4 Ti1 C2 56.63(12) . . ?
C3 Ti1 C2 33.94(11) . . ?
C14 Ti1 C2 137.73(11) . . ?
C5 Ti1 C2 56.12(13) . . ?
C13 Ti1 C2 110.98(11) . . ?
C12 Ti1 C2 111.11(12) . . ?
C15 Ti1 C2 167.29(11) . . ?
C1 Ti1 C2 33.36(12) . . ?
C21 Ti1 C11 77.05(11) . . ?
C23 Ti1 C11 97.99(11) . . ?
C4 Ti1 C11 136.42(13) . . ?
C3 Ti1 C11 126.38(12) . . ?
C14 Ti1 C11 57.05(11) . . ?
C5 Ti1 C11 162.63(14) . . ?
C13 Ti1 C11 56.88(10) . . ?
C12 Ti1 C11 34.23(10) . . ?
C15 Ti1 C11 33.84(11) . . ?
C1 Ti1 C11 163.28(13) . . ?
C2 Ti1 C11 137.92(12) . . ?
C2 C1 C5 108.4(3) . . ?
C2 C1 Ti1 73.60(18) . . ?
C5 C1 Ti1 72.2(2) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 H1 125.8 . . ?
Ti1 C1 H1 120.1 . . ?
C1 C2 C3 108.5(3) . . ?
C1 C2 Ti1 73.04(19) . . ?
C3 C2 Ti1 71.30(18) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Ti1 C2 H2 121.6 . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 Ti1 74.75(18) . . ?
C4 C3 Ti1 72.36(19) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Ti1 C3 H3 118.8 . . ?
C3 C4 C5 107.4(3) . . ?
C3 C4 Ti1 73.18(19) . . ?
C5 C4 Ti1 73.7(2) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Ti1 C4 H4 118.8 . . ?
C1 C5 C4 107.5(3) . . ?
C1 C5 Ti1 73.8(2) . . ?
C4 C5 Ti1 71.6(2) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Ti1 C5 H5 120.2 . . ?
C15 C11 C12 108.1(3) . . ?
C15 C11 Ti1 72.53(17) . . ?
C12 C11 Ti1 72.07(16) . . ?
C15 C11 H11 125.9 . . ?
C12 C11 H11 125.9 . . ?
Ti1 C11 H11 121.2 . . ?
C13 C12 C11 108.1(3) . . ?
C13 C12 Ti1 72.59(17) . . ?
C11 C12 Ti1 73.70(16) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Ti1 C12 H12 119.6 . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 Ti1 73.11(16) . . ?
C14 C13 Ti1 72.02(16) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Ti1 C13 H13 120.6 . . ?
C13 C14 C15 107.7(3) . . ?
C13 C14 Ti1 73.36(16) . . ?
C15 C14 Ti1 73.89(16) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Ti1 C14 H14 118.5 . . ?
C11 C15 C14 108.2(3) . . ?
C11 C15 Ti1 73.63(17) . . ?
C14 C15 Ti1 71.49(16) . . ?
C11 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Ti1 C15 H15 120.7 . . ?
C22 C21 Cu1 84.36(19) . . ?
C22 C21 Ti1 172.7(2) . . ?
Cu1 C21 Ti1 88.38(11) . . ?
C21 C22 C25 169.2(3) . . ?
C21 C22 Cu1 63.71(17) . . ?
C25 C22 Cu1 126.91(19) . . ?
C24 C23 Cu1 79.18(18) . . ?
C24 C23 Ti1 166.7(2) . . ?
Cu1 C23 Ti1 87.87(10) . . ?
C23 C24 C35 161.6(3) . . ?
C23 C24 Cu1 67.28(17) . . ?
C35 C24 Cu1 130.96(19) . . ?
C22 C25 C26 125.7(3) . . ?
C22 C25 C29 126.7(3) . . ?
C26 C25 C29 107.1(2) . . ?
C22 C25 Fe1 120.00(19) . . ?
C26 C25 Fe1 69.10(16) . . ?
C29 C25 Fe1 69.84(16) . . ?
C27 C26 C25 108.4(3) . . ?
C27 C26 Fe1 70.27(16) . . ?
C25 C26 Fe1 69.72(15) . . ?
C27 C26 H26 125.8 . . ?
C25 C26 H26 125.8 . . ?
Fe1 C26 H26 125.8 . . ?
C28 C27 C26 108.1(3) . . ?
C28 C27 Fe1 70.19(16) . . ?
C26 C27 Fe1 68.88(16) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe1 C27 H27 126.6 . . ?
C29 C28 C27 108.2(3) . . ?
C29 C28 Fe1 69.44(16) . . ?
C27 C28 Fe1 69.28(16) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
Fe1 C28 H28 126.9 . . ?
C28 C29 C25 108.3(3) . . ?
C28 C29 Fe1 70.19(17) . . ?
C25 C29 Fe1 68.93(16) . . ?
C28 C29 H29 125.9 . . ?
C25 C29 H29 125.9 . . ?
Fe1 C29 H29 126.6 . . ?
C34 C30 C31 108.0(3) . . ?
C34 C30 Fe1 70.03(17) . . ?
C31 C30 Fe1 69.03(17) . . ?
C34 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
Fe1 C30 H30 126.5 . . ?
C32 C31 C30 108.1(3) . . ?
C32 C31 Fe1 69.85(18) . . ?
C30 C31 Fe1 70.34(17) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Fe1 C31 H31 125.4 . . ?
C31 C32 C33 107.9(3) . . ?
C31 C32 Fe1 69.48(18) . . ?
C33 C32 Fe1 69.63(18) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 H32 126.1 . . ?
Fe1 C32 H32 126.4 . . ?
C34 C33 C32 108.0(3) . . ?
C34 C33 Fe1 70.35(17) . . ?
C32 C33 Fe1 69.63(18) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe1 C33 H33 125.6 . . ?
C30 C34 C33 108.0(3) . . ?
C30 C34 Fe1 69.70(17) . . ?
C33 C34 Fe1 69.09(17) . . ?
C30 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Fe1 C34 H34 126.8 . . ?
C39 C35 C36 107.5(2) . . ?
C39 C35 C24 128.6(3) . . ?
C36 C35 C24 123.9(2) . . ?
C39 C35 Fe2 69.49(15) . . ?
C36 C35 Fe2 69.14(15) . . ?
C24 C35 Fe2 127.40(19) . . ?
C37 C36 C35 108.1(2) . . ?
C37 C36 Fe2 70.29(16) . . ?
C35 C36 Fe2 69.63(15) . . ?
C37 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
Fe2 C36 H36 125.7 . . ?
C36 C37 C38 108.3(3) . . ?
C36 C37 Fe2 69.12(16) . . ?
C38 C37 Fe2 69.59(17) . . ?
C36 C37 H37 125.8 . . ?
C38 C37 H37 125.8 . . ?
Fe2 C37 H37 127.0 . . ?
C37 C38 C39 108.2(3) . . ?
C37 C38 Fe2 69.81(17) . . ?
C39 C38 Fe2 69.42(16) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 H38 125.9 . . ?
Fe2 C38 H38 126.4 . . ?
C38 C39 C35 108.0(3) . . ?
C38 C39 Fe2 69.83(16) . . ?
C35 C39 Fe2 69.45(15) . . ?
C38 C39 H39 126.0 . . ?
C35 C39 H39 126.0 . . ?
Fe2 C39 H39 126.3 . . ?
C44 C40 C41 108.1(3) . . ?
C44 C40 Fe2 69.95(18) . . ?
C41 C40 Fe2 69.78(18) . . ?
C44 C40 H40 126.0 . . ?
C41 C40 H40 126.0 . . ?
Fe2 C40 H40 125.9 . . ?
C42 C41 C40 107.7(3) . . ?
C42 C41 Fe2 70.17(19) . . ?
C40 C41 Fe2 69.49(18) . . ?
C42 C41 H41 126.1 . . ?
C40 C41 H41 126.1 . . ?
Fe2 C41 H41 125.8 . . ?
C41 C42 C43 108.4(3) . . ?
C41 C42 Fe2 69.41(18) . . ?
C43 C42 Fe2 70.18(18) . . ?
C41 C42 H42 125.8 . . ?
C43 C42 H42 125.8 . . ?
Fe2 C42 H42 126.2 . . ?
C44 C43 C42 107.7(3) . . ?
C44 C43 Fe2 69.19(17) . . ?
C42 C43 Fe2 69.50(17) . . ?
C44 C43 H43 126.1 . . ?
C42 C43 H43 126.1 . . ?
Fe2 C43 H43 126.7 . . ?
C40 C44 C43 108.1(3) . . ?
C40 C44 Fe2 69.45(17) . . ?
C43 C44 Fe2 70.42(17) . . ?
C40 C44 H44 126.0 . . ?
C43 C44 H44 126.0 . . ?
Fe2 C44 H44 125.7 . . ?
C46 C45 C50 117.8(3) . . ?
C46 C45 C51 120.9(3) . . ?
C50 C45 C51 121.4(3) . . ?
C47 C46 C45 121.8(3) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 119.1(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C45 120.1(3) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_d8-2902_a
_database_code_depnum_ccdc_archive 'CCDC 1852311'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 Br Cu Fe2 Ti'
_chemical_formula_weight         879.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9631(19)
_cell_length_b                   11.5467(13)
_cell_length_c                   23.644(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.371(5)
_cell_angle_gamma                90
_cell_volume                     3771.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.55

_exptl_crystal_description       tabular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    2.604
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115324
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8224
_reflns_number_gt                7167
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+6.9795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8224
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74502(2) 0.46039(2) 0.51542(2) 0.01416(8) Uani 1 1 d . . . . .
Br1 Br 0.76767(2) 0.65764(2) 0.52320(2) 0.03110(9) Uani 1 1 d . . . . .
Fe1 Fe 0.81306(3) 0.56000(4) 0.70504(2) 0.03025(11) Uani 1 1 d . . . . .
Fe2 Fe 0.68490(3) 0.56067(3) 0.29975(2) 0.02495(10) Uani 1 1 d . . . . .
Ti1 Ti 0.74569(3) 0.20931(3) 0.49725(2) 0.01078(9) Uani 1 1 d . . . . .
C1 C 0.91317(19) 0.2490(2) 0.49234(17) 0.0347(8) Uani 1 1 d . . . . .
C2 C 0.90938(19) 0.2023(3) 0.54675(15) 0.0330(7) Uani 1 1 d . . . . .
C3 C 0.87656(19) 0.0883(3) 0.54018(13) 0.0258(6) Uani 1 1 d . . . . .
C4 C 0.86323(18) 0.0609(2) 0.48145(13) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.88234(19) 0.1614(2) 0.45094(13) 0.0259(6) Uani 1 1 d . . . . .
C6 C 0.9556(2) 0.3650(3) 0.4814(3) 0.0664(15) Uani 1 1 d . . . . .
H6A H 0.9303 0.4237 0.5053 0.100 Uiso 1 1 calc R U . . .
H6B H 0.9379 0.3855 0.4410 0.100 Uiso 1 1 calc R U . . .
H6C H 1.0262 0.3615 0.4908 0.100 Uiso 1 1 calc R U . . .
C7 C 0.9496(3) 0.2552(4) 0.6035(2) 0.0681(15) Uani 1 1 d . . . . .
H7A H 1.0140 0.2230 0.6166 0.102 Uiso 1 1 calc R U . . .
H7B H 0.9065 0.2376 0.6316 0.102 Uiso 1 1 calc R U . . .
H7C H 0.9546 0.3393 0.5993 0.102 Uiso 1 1 calc R U . . .
C8 C 0.8757(3) 0.0017(4) 0.58835(17) 0.0501(10) Uani 1 1 d . . . . .
H8A H 0.9417 -0.0086 0.6084 0.075 Uiso 1 1 calc R U . . .
H8B H 0.8509 -0.0728 0.5726 0.075 Uiso 1 1 calc R U . . .
H8C H 0.8339 0.0304 0.6152 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8562(2) -0.0597(2) 0.45724(18) 0.0395(8) Uani 1 1 d . . . . .
H9A H 0.9192 -0.0981 0.4659 0.059 Uiso 1 1 calc R U . . .
H9B H 0.8371 -0.0560 0.4157 0.059 Uiso 1 1 calc R U . . .
H9C H 0.8077 -0.1037 0.4744 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8811(3) 0.1735(4) 0.38769(17) 0.0534(11) Uani 1 1 d . . . . .
H10A H 0.9473 0.1680 0.3788 0.080 Uiso 1 1 calc R U . . .
H10B H 0.8535 0.2489 0.3751 0.080 Uiso 1 1 calc R U . . .
H10C H 0.8415 0.1116 0.3679 0.080 Uiso 1 1 calc R U . . .
C11 C 0.57294(17) 0.2395(2) 0.49336(13) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.60138(18) 0.1543(2) 0.53519(12) 0.0217(5) Uani 1 1 d . . . . .
C13 C 0.63334(18) 0.0563(2) 0.50782(13) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.62651(18) 0.0814(2) 0.44865(12) 0.0221(5) Uani 1 1 d . . . . .
C15 C 0.58773(18) 0.1943(2) 0.43988(12) 0.0214(5) Uani 1 1 d . . . . .
C16 C 0.5246(2) 0.3532(3) 0.50171(18) 0.0391(8) Uani 1 1 d . . . . .
H16A H 0.4544 0.3420 0.4975 0.059 Uiso 1 1 calc R U . . .
H16B H 0.5400 0.4088 0.4730 0.059 Uiso 1 1 calc R U . . .
H16C H 0.5480 0.3831 0.5400 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5878(3) 0.1629(3) 0.59712(15) 0.0446(9) Uani 1 1 d . . . . .
H17A H 0.5274 0.1241 0.6027 0.067 Uiso 1 1 calc R U . . .
H17B H 0.5846 0.2446 0.6079 0.067 Uiso 1 1 calc R U . . .
H17C H 0.6423 0.1255 0.6210 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6477(2) -0.0605(3) 0.53589(18) 0.0397(8) Uani 1 1 d . . . . .
H18A H 0.6810 -0.0512 0.5751 0.060 Uiso 1 1 calc R U . . .
H18B H 0.6869 -0.1093 0.5142 0.060 Uiso 1 1 calc R U . . .
H18C H 0.5846 -0.0972 0.5367 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6386(2) -0.0017(3) 0.40136(16) 0.0413(8) Uani 1 1 d . . . . .
H19A H 0.6558 -0.0783 0.4176 0.062 Uiso 1 1 calc R U . . .
H19B H 0.6901 0.0260 0.3807 0.062 Uiso 1 1 calc R U . . .
H19C H 0.5778 -0.0070 0.3749 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5537(3) 0.2460(3) 0.38249(15) 0.0440(9) Uani 1 1 d . . . . .
H20A H 0.4889 0.2168 0.3681 0.066 Uiso 1 1 calc R U . . .
H20B H 0.5985 0.2246 0.3559 0.066 Uiso 1 1 calc R U . . .
H20C H 0.5516 0.3305 0.3859 0.066 Uiso 1 1 calc R U . . .
C21 C 0.74644(17) 0.3187(2) 0.56749(10) 0.0149(5) Uani 1 1 d . . . . .
C22 C 0.73737(18) 0.4000(2) 0.60027(11) 0.0171(5) Uani 1 1 d . . . . .
C23 C 0.73562(17) 0.3537(2) 0.44349(10) 0.0157(5) Uani 1 1 d . . . . .
C24 C 0.72435(19) 0.4496(2) 0.42070(11) 0.0188(5) Uani 1 1 d . . . . .
C25 C 0.7189(2) 0.4635(2) 0.64978(11) 0.0225(5) Uani 1 1 d . . . . .
C26 C 0.6838(2) 0.5794(3) 0.65289(13) 0.0277(6) Uani 1 1 d . . . . .
H26 H 0.6707 0.6319 0.6218 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6720(3) 0.6021(3) 0.71000(14) 0.0400(8) Uani 1 1 d . . . . .
H27 H 0.6494 0.6726 0.7241 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6994(3) 0.5024(3) 0.74267(15) 0.0496(10) Uani 1 1 d . . . . .
H28 H 0.6985 0.4943 0.7826 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7287(3) 0.4160(3) 0.70621(13) 0.0368(7) Uani 1 1 d . . . . .
H29 H 0.7508 0.3404 0.7172 0.044 Uiso 1 1 calc R U . . .
C30 C 0.9365(3) 0.5686(4) 0.6689(2) 0.0591(12) Uani 1 1 d . . . . .
H30 H 0.9450 0.5382 0.6326 0.071 Uiso 1 1 calc R U . . .
C31 C 0.9053(3) 0.6804(4) 0.67951(18) 0.0525(10) Uani 1 1 d . . . . .
H31 H 0.8890 0.7390 0.6516 0.063 Uiso 1 1 calc R U . . .
C32 C 0.9020(3) 0.6916(4) 0.73860(18) 0.0584(11) Uani 1 1 d . . . . .
H32 H 0.8834 0.7590 0.7573 0.070 Uiso 1 1 calc R U . . .
C33 C 0.9310(4) 0.5859(5) 0.7649(2) 0.0795(16) Uani 1 1 d . . . . .
H33 H 0.9353 0.5683 0.8045 0.095 Uiso 1 1 calc R U . . .
C34 C 0.9529(3) 0.5095(4) 0.7208(3) 0.0807(18) Uani 1 1 d . . . . .
H34 H 0.9749 0.4318 0.7260 0.097 Uiso 1 1 calc R U . . .
C35 C 0.7059(2) 0.5522(2) 0.38669(11) 0.0248(6) Uani 1 1 d . . . . .
C36 C 0.7761(3) 0.6265(3) 0.36759(12) 0.0351(7) Uani 1 1 d . . . . .
H36 H 0.8443 0.6168 0.3748 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7257(3) 0.7180(3) 0.33573(13) 0.0457(10) Uani 1 1 d . . . . .
H37 H 0.7547 0.7800 0.3179 0.055 Uiso 1 1 calc R U . . .
C38 C 0.6269(3) 0.7014(3) 0.33505(14) 0.0494(11) Uani 1 1 d . . . . .
H38 H 0.5770 0.7504 0.3168 0.059 Uiso 1 1 calc R U . . .
C39 C 0.6129(3) 0.5988(3) 0.36622(13) 0.0360(7) Uani 1 1 d . . . . .
H39 H 0.5524 0.5671 0.3723 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7065(4) 0.5606(3) 0.21638(15) 0.0617(13) Uani 1 1 d . . . . .
H40 H 0.7295 0.6241 0.1967 0.074 Uiso 1 1 calc R U . . .
C41 C 0.6104(4) 0.5349(4) 0.22052(16) 0.0617(12) Uani 1 1 d . . . . .
H41 H 0.5559 0.5783 0.2035 0.074 Uiso 1 1 calc R U . . .
C42 C 0.6068(3) 0.4352(4) 0.25363(16) 0.0518(10) Uani 1 1 d . . . . .
H42 H 0.5497 0.3998 0.2631 0.062 Uiso 1 1 calc R U . . .
C43 C 0.7003(3) 0.3970(3) 0.27031(14) 0.0442(9) Uani 1 1 d . . . . .
H43 H 0.7189 0.3309 0.2932 0.053 Uiso 1 1 calc R U . . .
C44 C 0.7633(3) 0.4735(4) 0.24726(18) 0.0576(11) Uani 1 1 d . . . . .
H44 H 0.8318 0.4676 0.2517 0.069 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
Cu1 C21 2.046(2) . ?
Cu1 C23 2.088(2) . ?
Cu1 C22 2.141(2) . ?
Cu1 C24 2.219(3) . ?
Cu1 Br1 2.3031(5) . ?
Cu1 Ti1 2.9310(6) . ?
Fe1 C34 2.020(4) . ?
Fe1 C33 2.031(4) . ?
Fe1 C30 2.034(4) . ?
Fe1 C29 2.040(3) . ?
Fe1 C28 2.040(4) . ?
Fe1 C25 2.044(3) . ?
Fe1 C31 2.044(4) . ?
Fe1 C26 2.045(3) . ?
Fe1 C32 2.047(4) . ?
Fe1 C27 2.049(4) . ?
Fe2 C41 2.028(4) . ?
Fe2 C42 2.033(4) . ?
Fe2 C39 2.034(3) . ?
Fe2 C35 2.036(3) . ?
Fe2 C44 2.036(4) . ?
Fe2 C43 2.037(3) . ?
Fe2 C40 2.037(4) . ?
Fe2 C36 2.044(3) . ?
Fe2 C38 2.047(3) . ?
Fe2 C37 2.051(3) . ?
Ti1 C21 2.085(2) . ?
Ti1 C23 2.089(3) . ?
Ti1 C14 2.390(3) . ?
Ti1 C5 2.399(3) . ?
Ti1 C13 2.400(2) . ?
Ti1 C1 2.402(3) . ?
Ti1 C3 2.404(3) . ?
Ti1 C12 2.407(2) . ?
Ti1 C2 2.413(3) . ?
Ti1 C15 2.421(2) . ?
Ti1 C11 2.426(2) . ?
Ti1 C4 2.439(2) . ?
C1 C2 1.403(5) . ?
C1 C5 1.429(4) . ?
C1 C6 1.502(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.507(5) . ?
C3 C4 1.410(4) . ?
C3 C8 1.517(4) . ?
C4 C5 1.412(4) . ?
C4 C9 1.504(4) . ?
C5 C10 1.500(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.410(4) . ?
C11 C15 1.411(4) . ?
C11 C16 1.503(4) . ?
C12 C13 1.408(4) . ?
C12 C17 1.507(4) . ?
C13 C14 1.418(4) . ?
C13 C18 1.504(4) . ?
C14 C15 1.415(4) . ?
C14 C19 1.502(4) . ?
C15 C20 1.495(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.235(4) . ?
C22 C25 1.436(4) . ?
C23 C24 1.231(4) . ?
C24 C35 1.434(4) . ?
C25 C26 1.431(4) . ?
C25 C29 1.431(4) . ?
C26 C27 1.409(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C34 1.393(8) . ?
C30 C31 1.396(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.410(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.433(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.424(4) . ?
C35 C36 1.424(4) . ?
C36 C37 1.422(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.424(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.391(7) . ?
C40 C44 1.415(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.411(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

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
C21 Cu1 C23 90.72(10) . . ?
C21 Cu1 C22 34.22(10) . . ?
C23 Cu1 C22 124.41(10) . . ?
C21 Cu1 C24 123.43(9) . . ?
C23 Cu1 C24 33.04(9) . . ?
C22 Cu1 C24 155.54(9) . . ?
C21 Cu1 Br1 138.90(7) . . ?
C23 Cu1 Br1 129.78(7) . . ?
C22 Cu1 Br1 105.81(7) . . ?
C24 Cu1 Br1 97.59(6) . . ?
C21 Cu1 Ti1 45.36(7) . . ?
C23 Cu1 Ti1 45.45(7) . . ?
C22 Cu1 Ti1 79.44(7) . . ?
C24 Cu1 Ti1 78.43(6) . . ?
Br1 Cu1 Ti1 170.582(17) . . ?
C34 Fe1 C33 41.4(2) . . ?
C34 Fe1 C30 40.2(2) . . ?
C33 Fe1 C30 68.6(2) . . ?
C34 Fe1 C29 107.88(19) . . ?
C33 Fe1 C29 121.45(19) . . ?
C30 Fe1 C29 124.87(16) . . ?
C34 Fe1 C28 128.2(2) . . ?
C33 Fe1 C28 110.3(2) . . ?
C30 Fe1 C28 163.57(18) . . ?
C29 Fe1 C28 40.62(14) . . ?
C34 Fe1 C25 118.35(17) . . ?
C33 Fe1 C25 155.04(19) . . ?
C30 Fe1 C25 105.27(14) . . ?
C29 Fe1 C25 41.01(12) . . ?
C28 Fe1 C25 68.43(13) . . ?
C34 Fe1 C31 67.5(2) . . ?
C33 Fe1 C31 67.9(2) . . ?
C30 Fe1 C31 40.04(17) . . ?
C29 Fe1 C31 161.39(14) . . ?
C28 Fe1 C31 156.01(17) . . ?
C25 Fe1 C31 123.78(14) . . ?
C34 Fe1 C26 152.6(2) . . ?
C33 Fe1 C26 163.55(19) . . ?
C30 Fe1 C26 117.94(17) . . ?
C29 Fe1 C26 68.69(14) . . ?
C28 Fe1 C26 67.94(15) . . ?
C25 Fe1 C26 40.96(11) . . ?
C31 Fe1 C26 106.63(16) . . ?
C34 Fe1 C32 68.13(19) . . ?
C33 Fe1 C32 40.2(2) . . ?
C30 Fe1 C32 67.89(17) . . ?
C29 Fe1 C32 156.66(16) . . ?
C28 Fe1 C32 122.63(16) . . ?
C25 Fe1 C32 161.73(16) . . ?
C31 Fe1 C32 40.33(17) . . ?
C26 Fe1 C32 125.79(17) . . ?
C34 Fe1 C27 165.9(2) . . ?
C33 Fe1 C27 127.9(2) . . ?
C30 Fe1 C27 153.21(19) . . ?
C29 Fe1 C27 68.32(15) . . ?
C28 Fe1 C27 40.29(16) . . ?
C25 Fe1 C27 68.38(12) . . ?
C31 Fe1 C27 120.51(17) . . ?
C26 Fe1 C27 40.26(12) . . ?
C32 Fe1 C27 109.61(17) . . ?
C41 Fe2 C42 40.25(17) . . ?
C41 Fe2 C39 120.06(19) . . ?
C42 Fe2 C39 106.35(17) . . ?
C41 Fe2 C35 154.80(18) . . ?
C42 Fe2 C35 119.66(14) . . ?
C39 Fe2 C35 40.96(13) . . ?
C41 Fe2 C44 67.25(19) . . ?
C42 Fe2 C44 67.35(18) . . ?
C39 Fe2 C44 161.47(17) . . ?
C35 Fe2 C44 125.49(16) . . ?
C41 Fe2 C43 67.26(16) . . ?
C42 Fe2 C43 39.67(17) . . ?
C39 Fe2 C43 123.62(15) . . ?
C35 Fe2 C43 107.09(12) . . ?
C44 Fe2 C43 40.54(17) . . ?
C41 Fe2 C40 40.0(2) . . ?
C42 Fe2 C40 67.91(18) . . ?
C39 Fe2 C40 155.17(18) . . ?
C35 Fe2 C40 163.15(19) . . ?
C44 Fe2 C40 40.67(19) . . ?
C43 Fe2 C40 68.33(15) . . ?
C41 Fe2 C36 163.07(17) . . ?
C42 Fe2 C36 155.59(15) . . ?
C39 Fe2 C36 68.56(15) . . ?
C35 Fe2 C36 40.86(12) . . ?
C44 Fe2 C36 109.50(17) . . ?
C43 Fe2 C36 121.94(15) . . ?
C40 Fe2 C36 126.63(18) . . ?
C41 Fe2 C38 108.23(17) . . ?
C42 Fe2 C38 124.82(19) . . ?
C39 Fe2 C38 40.85(13) . . ?
C35 Fe2 C38 68.52(12) . . ?
C44 Fe2 C38 157.01(18) . . ?
C43 Fe2 C38 160.71(18) . . ?
C40 Fe2 C38 121.21(16) . . ?
C36 Fe2 C38 67.85(16) . . ?
C41 Fe2 C37 125.96(16) . . ?
C42 Fe2 C37 161.56(18) . . ?
C39 Fe2 C37 68.08(15) . . ?
C35 Fe2 C37 68.48(11) . . ?
C44 Fe2 C37 123.31(18) . . ?
C43 Fe2 C37 157.98(18) . . ?
C40 Fe2 C37 109.30(15) . . ?
C36 Fe2 C37 40.65(13) . . ?
C38 Fe2 C37 39.68(17) . . ?
C21 Ti1 C23 89.60(9) . . ?
C21 Ti1 C14 132.81(9) . . ?
C23 Ti1 C14 102.72(10) . . ?
C21 Ti1 C5 126.23(10) . . ?
C23 Ti1 C5 83.91(9) . . ?
C14 Ti1 C5 100.52(10) . . ?
C21 Ti1 C13 106.89(10) . . ?
C23 Ti1 C13 131.60(9) . . ?
C14 Ti1 C13 34.45(10) . . ?
C5 Ti1 C13 116.97(10) . . ?
C21 Ti1 C1 91.76(11) . . ?
C23 Ti1 C1 78.35(10) . . ?
C14 Ti1 C1 135.16(10) . . ?
C5 Ti1 C1 34.64(11) . . ?
C13 Ti1 C1 143.25(9) . . ?
C21 Ti1 C3 95.77(10) . . ?
C23 Ti1 C3 134.46(10) . . ?
C14 Ti1 C3 106.08(10) . . ?
C5 Ti1 C3 56.81(10) . . ?
C13 Ti1 C3 89.79(10) . . ?
C1 Ti1 C3 56.36(10) . . ?
C21 Ti1 C12 76.73(9) . . ?
C23 Ti1 C12 116.83(9) . . ?
C14 Ti1 C12 56.92(9) . . ?
C5 Ti1 C12 150.93(10) . . ?
C13 Ti1 C12 34.07(9) . . ?
C1 Ti1 C12 160.37(12) . . ?
C3 Ti1 C12 108.38(10) . . ?
C21 Ti1 C2 74.89(10) . . ?
C23 Ti1 C2 107.27(11) . . ?
C14 Ti1 C2 139.17(10) . . ?
C5 Ti1 C2 56.87(11) . . ?
C13 Ti1 C2 120.83(11) . . ?
C1 Ti1 C2 33.87(12) . . ?
C3 Ti1 C2 33.68(10) . . ?
C12 Ti1 C2 126.56(11) . . ?
C21 Ti1 C15 112.83(10) . . ?
C23 Ti1 C15 75.00(9) . . ?
C14 Ti1 C15 34.19(9) . . ?
C5 Ti1 C15 116.62(10) . . ?
C13 Ti1 C15 56.60(9) . . ?
C1 Ti1 C15 143.16(12) . . ?
C3 Ti1 C15 140.27(10) . . ?
C12 Ti1 C15 56.37(9) . . ?
C2 Ti1 C15 172.14(10) . . ?
C21 Ti1 C11 80.38(9) . . ?
C23 Ti1 C11 83.32(9) . . ?
C14 Ti1 C11 56.74(9) . . ?
C5 Ti1 C11 150.29(10) . . ?
C13 Ti1 C11 56.50(9) . . ?
C1 Ti1 C11 160.12(10) . . ?
C3 Ti1 C11 142.17(10) . . ?
C12 Ti1 C11 33.93(9) . . ?
C2 Ti1 C11 152.84(11) . . ?
C15 Ti1 C11 33.84(9) . . ?
C21 Ti1 C4 128.47(10) . . ?
C23 Ti1 C4 117.06(9) . . ?
C14 Ti1 C4 85.94(9) . . ?
C5 Ti1 C4 33.94(9) . . ?
C13 Ti1 C4 87.91(9) . . ?
C1 Ti1 C4 56.30(9) . . ?
C3 Ti1 C4 33.84(10) . . ?
C12 Ti1 C4 119.36(9) . . ?
C2 Ti1 C4 55.93(9) . . ?
C15 Ti1 C4 116.25(9) . . ?
C11 Ti1 C4 141.52(9) . . ?
C2 C1 C5 108.0(2) . . ?
C2 C1 C6 124.7(4) . . ?
C5 C1 C6 126.9(4) . . ?
C2 C1 Ti1 73.47(16) . . ?
C5 C1 Ti1 72.53(15) . . ?
C6 C1 Ti1 126.1(2) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 C7 123.7(4) . . ?
C1 C2 C7 127.0(4) . . ?
C3 C2 Ti1 72.83(15) . . ?
C1 C2 Ti1 72.65(16) . . ?
C7 C2 Ti1 128.5(2) . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 C8 125.2(3) . . ?
C4 C3 C8 125.3(3) . . ?
C2 C3 Ti1 73.49(16) . . ?
C4 C3 Ti1 74.41(15) . . ?
C8 C3 Ti1 127.7(2) . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 C9 125.1(3) . . ?
C5 C4 C9 125.0(3) . . ?
C3 C4 Ti1 71.75(14) . . ?
C5 C4 Ti1 71.47(14) . . ?
C9 C4 Ti1 134.50(19) . . ?
C4 C5 C1 107.0(3) . . ?
C4 C5 C10 127.6(3) . . ?
C1 C5 C10 125.2(3) . . ?
C4 C5 Ti1 74.59(15) . . ?
C1 C5 Ti1 72.83(15) . . ?
C10 C5 Ti1 122.6(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 107.9(2) . . ?
C12 C11 C16 127.1(3) . . ?
C15 C11 C16 124.6(3) . . ?
C12 C11 Ti1 72.32(14) . . ?
C15 C11 Ti1 72.92(14) . . ?
C16 C11 Ti1 125.71(18) . . ?
C13 C12 C11 108.3(2) . . ?
C13 C12 C17 126.3(3) . . ?
C11 C12 C17 125.0(3) . . ?
C13 C12 Ti1 72.68(14) . . ?
C11 C12 Ti1 73.76(14) . . ?
C17 C12 Ti1 125.2(2) . . ?
C12 C13 C14 108.0(2) . . ?
C12 C13 C18 123.3(3) . . ?
C14 C13 C18 127.2(3) . . ?
C12 C13 Ti1 73.26(14) . . ?
C14 C13 Ti1 72.41(14) . . ?
C18 C13 Ti1 131.22(19) . . ?
C15 C14 C13 107.6(2) . . ?
C15 C14 C19 124.2(3) . . ?
C13 C14 C19 127.2(3) . . ?
C15 C14 Ti1 74.11(14) . . ?
C13 C14 Ti1 73.14(15) . . ?
C19 C14 Ti1 127.36(19) . . ?
C11 C15 C14 108.2(2) . . ?
C11 C15 C20 126.7(3) . . ?
C14 C15 C20 124.4(3) . . ?
C11 C15 Ti1 73.25(14) . . ?
C14 C15 Ti1 71.70(14) . . ?
C20 C15 Ti1 128.51(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Cu1 77.14(16) . . ?
C22 C21 Ti1 166.1(2) . . ?
Cu1 C21 Ti1 90.39(10) . . ?
C21 C22 C25 161.2(3) . . ?
C21 C22 Cu1 68.64(15) . . ?
C25 C22 Cu1 129.52(19) . . ?
C24 C23 Cu1 79.34(16) . . ?
C24 C23 Ti1 167.7(2) . . ?
Cu1 C23 Ti1 89.11(10) . . ?
C23 C24 C35 171.6(3) . . ?
C23 C24 Cu1 67.62(16) . . ?
C35 C24 Cu1 120.40(18) . . ?
C26 C25 C29 107.3(3) . . ?
C26 C25 C22 128.6(3) . . ?
C29 C25 C22 124.1(3) . . ?
C26 C25 Fe1 69.55(16) . . ?
C29 C25 Fe1 69.35(17) . . ?
C22 C25 Fe1 128.64(19) . . ?
C27 C26 C25 108.2(3) . . ?
C27 C26 Fe1 70.02(19) . . ?
C25 C26 Fe1 69.48(16) . . ?
C27 C26 H26 125.9 . . ?
C25 C26 H26 125.9 . . ?
Fe1 C26 H26 126.2 . . ?
C28 C27 C26 108.3(3) . . ?
C28 C27 Fe1 69.5(2) . . ?
C26 C27 Fe1 69.72(18) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe1 C27 H27 126.4 . . ?
C27 C28 C29 108.7(3) . . ?
C27 C28 Fe1 70.2(2) . . ?
C29 C28 Fe1 69.7(2) . . ?
C27 C28 H28 125.6 . . ?
C29 C28 H28 125.6 . . ?
Fe1 C28 H28 126.1 . . ?
C28 C29 C25 107.5(3) . . ?
C28 C29 Fe1 69.7(2) . . ?
C25 C29 Fe1 69.64(17) . . ?
C28 C29 H29 126.2 . . ?
C25 C29 H29 126.2 . . ?
Fe1 C29 H29 126.0 . . ?
C34 C30 C31 108.1(4) . . ?
C34 C30 Fe1 69.3(3) . . ?
C31 C30 Fe1 70.4(2) . . ?
C34 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
Fe1 C30 H30 125.9 . . ?
C30 C31 C32 108.6(4) . . ?
C30 C31 Fe1 69.6(2) . . ?
C32 C31 Fe1 70.0(2) . . ?
C30 C31 H31 125.7 . . ?
C32 C31 H31 125.7 . . ?
Fe1 C31 H31 126.3 . . ?
C33 C32 C31 108.1(4) . . ?
C33 C32 Fe1 69.3(2) . . ?
C31 C32 Fe1 69.7(2) . . ?
C33 C32 H32 125.9 . . ?
C31 C32 H32 125.9 . . ?
Fe1 C32 H32 126.6 . . ?
C32 C33 C34 106.9(5) . . ?
C32 C33 Fe1 70.5(2) . . ?
C34 C33 Fe1 68.8(2) . . ?
C32 C33 H33 126.5 . . ?
C34 C33 H33 126.5 . . ?
Fe1 C33 H33 125.7 . . ?
C30 C34 C33 108.3(4) . . ?
C30 C34 Fe1 70.5(2) . . ?
C33 C34 Fe1 69.7(3) . . ?
C30 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Fe1 C34 H34 125.6 . . ?
C39 C35 C36 107.5(3) . . ?
C39 C35 C24 125.6(3) . . ?
C36 C35 C24 126.9(3) . . ?
C39 C35 Fe2 69.42(16) . . ?
C36 C35 Fe2 69.86(16) . . ?
C24 C35 Fe2 126.40(19) . . ?
C37 C36 C35 107.8(3) . . ?
C37 C36 Fe2 69.95(19) . . ?
C35 C36 Fe2 69.28(17) . . ?
C37 C36 H36 126.1 . . ?
C35 C36 H36 126.1 . . ?
Fe2 C36 H36 126.2 . . ?
C38 C37 C36 108.5(3) . . ?
C38 C37 Fe2 70.0(2) . . ?
C36 C37 Fe2 69.40(17) . . ?
C38 C37 H37 125.8 . . ?
C36 C37 H37 125.8 . . ?
Fe2 C37 H37 126.4 . . ?
C37 C38 C39 108.6(3) . . ?
C37 C38 Fe2 70.3(2) . . ?
C39 C38 Fe2 69.07(17) . . ?
C37 C38 H38 125.7 . . ?
C39 C38 H38 125.7 . . ?
Fe2 C38 H38 126.5 . . ?
C35 C39 C38 107.6(3) . . ?
C35 C39 Fe2 69.61(17) . . ?
C38 C39 Fe2 70.08(18) . . ?
C35 C39 H39 126.2 . . ?
C38 C39 H39 126.2 . . ?
Fe2 C39 H39 125.7 . . ?
C41 C40 C44 106.6(4) . . ?
C41 C40 Fe2 69.6(2) . . ?
C44 C40 Fe2 69.6(2) . . ?
C41 C40 H40 126.7 . . ?
C44 C40 H40 126.7 . . ?
Fe2 C40 H40 125.6 . . ?
C40 C41 C42 109.2(4) . . ?
C40 C41 Fe2 70.3(2) . . ?
C42 C41 Fe2 70.1(2) . . ?
C40 C41 H41 125.4 . . ?
C42 C41 H41 125.4 . . ?
Fe2 C41 H41 125.8 . . ?
C43 C42 C41 108.3(4) . . ?
C43 C42 Fe2 70.3(2) . . ?
C41 C42 Fe2 69.7(2) . . ?
C43 C42 H42 125.9 . . ?
C41 C42 H42 125.9 . . ?
Fe2 C42 H42 125.7 . . ?
C42 C43 C44 107.8(4) . . ?
C42 C43 Fe2 70.0(2) . . ?
C44 C43 Fe2 69.7(2) . . ?
C42 C43 H43 126.1 . . ?
C44 C43 H43 126.1 . . ?
Fe2 C43 H43 125.8 . . ?
C43 C44 C40 108.1(4) . . ?
C43 C44 Fe2 69.7(2) . . ?
C40 C44 Fe2 69.7(2) . . ?
C43 C44 H44 126.0 . . ?
C40 C44 H44 126.0 . . ?
Fe2 C44 H44 126.2 . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.087

