# 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_cmpd1
_database_code_depnum_ccdc_archive 'CCDC 1810808'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
Bis(1,1'-ferrocenyldiselenolato)bis{bis(cyclopentadienyl)titanium}
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H52.50 Fe2 Se4 Ti2'
_chemical_formula_weight         1260.83

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.413(2)
_cell_length_b                   14.514(3)
_cell_length_c                   15.645(3)
_cell_angle_alpha                96.90(3)
_cell_angle_beta                 101.22(3)
_cell_angle_gamma                90.15(3)
_cell_volume                     2522.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8290
_cell_measurement_theta_min      2.925
_cell_measurement_theta_max      26.000

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1253
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.792
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7606
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34338
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9831
_reflns_number_gt                8290
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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)+(0.0705P)²+5.7538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0064(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9831
_refine_ls_number_parameters     584
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C11 C 0.4408(9) 0.8793(5) 0.9569(5) 0.069(2) Uani 1 1 d . . . . .
C12 C 0.3417(8) 0.9269(6) 0.9168(7) 0.076(2) Uani 1 1 d . . . . .
H12 H 0.284387 0.950680 0.949746 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3287(10) 0.9386(7) 0.8304(7) 0.088(3) Uani 1 1 d . . . . .
H13 H 0.262919 0.972110 0.803606 0.105 Uiso 1 1 calc R U . . .
C14 C 0.4090(14) 0.9029(7) 0.7816(7) 0.105(4) Uani 1 1 d . . . . .
H14 H 0.396880 0.909762 0.720954 0.125 Uiso 1 1 calc R U . . .
C15 C 0.5039(13) 0.8586(8) 0.8185(8) 0.108(4) Uani 1 1 d . . . . .
H15 H 0.560060 0.834573 0.784598 0.129 Uiso 1 1 calc R U . . .
C16 C 0.5201(9) 0.8476(5) 0.9080(8) 0.087(3) Uani 1 1 d . . . . .
H16 H 0.588769 0.817005 0.934532 0.104 Uiso 1 1 calc R U . . .
C17 C 0.4579(12) 0.8654(7) 1.0496(6) 0.125(5) Uani 1 1 d . . . . .
H17A H 0.519233 0.819207 1.062385 0.188 Uiso 1 1 calc R U . . .
H17B H 0.382482 0.843445 1.062194 0.188 Uiso 1 1 calc R U . . .
H17C H 0.483284 0.924307 1.086291 0.188 Uiso 1 1 calc R U . . .
C21 C 0.0990(9) 0.9109(6) 0.1431(6) 0.095(3) Uani 1 1 d . . . . .
C22 C 0.1253(8) 0.8185(6) 0.1432(5) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.206353 0.802558 0.160620 0.081 Uiso 1 1 calc R U . . .
C23 C 0.0408(9) 0.7484(6) 0.1195(5) 0.071(2) Uani 1 1 d . . . . .
H23 H 0.064278 0.685626 0.119351 0.085 Uiso 1 1 calc R U . . .
C24 C -0.0784(9) 0.7682(6) 0.0959(5) 0.079(2) Uani 1 1 d . . . . .
H24 H -0.138275 0.720150 0.082257 0.095 Uiso 1 1 calc R U . . .
C25 C -0.1078(9) 0.8596(7) 0.0926(7) 0.103(4) Uani 1 1 d . . . . .
H25 H -0.189082 0.875236 0.075604 0.124 Uiso 1 1 calc R U . . .
C26 C -0.0214(9) 0.9281(6) 0.1137(7) 0.102(4) Uani 1 1 d . . . . .
H26 H -0.044225 0.990359 0.107997 0.122 Uiso 1 1 calc R U . . .
C27 C 0.1886(11) 0.9851(7) 0.1711(11) 0.061(4) Uani 0.5 1 d . . P . .
H27A H 0.260190 0.961436 0.206309 0.091 Uiso 0.5 1 calc R U P . .
H27B H 0.156879 1.035752 0.206549 0.091 Uiso 0.5 1 calc R U P . .
H27C H 0.209241 1.008190 0.119453 0.091 Uiso 0.5 1 calc R U P . .
C111 C 0.7210(4) 0.5775(3) 0.8489(3) 0.0235(9) Uani 1 1 d . . . . .
C112 C 0.6552(4) 0.5685(3) 0.7600(3) 0.0251(10) Uani 1 1 d . . . . .
H112 H 0.686157 0.549073 0.708783 0.030 Uiso 1 1 calc R U . . .
C113 C 0.5351(4) 0.5939(3) 0.7624(3) 0.0301(11) Uani 1 1 d . . . . .
H113 H 0.471764 0.594346 0.713104 0.036 Uiso 1 1 calc R U . . .
C114 C 0.5270(4) 0.6185(3) 0.8523(3) 0.0311(11) Uani 1 1 d . . . . .
H114 H 0.457197 0.638281 0.873081 0.037 Uiso 1 1 calc R U . . .
C115 C 0.6407(4) 0.6084(3) 0.9049(3) 0.0259(10) Uani 1 1 d . . . . .
H115 H 0.660297 0.620141 0.967117 0.031 Uiso 1 1 calc R U . . .
C121 C 0.4861(4) 0.3693(3) 0.7667(3) 0.0214(9) Uani 1 1 d . . . . .
C122 C 0.4463(4) 0.3978(3) 0.8467(3) 0.0265(10) Uani 1 1 d . . . . .
H122 H 0.367360 0.414789 0.851654 0.032 Uiso 1 1 calc R U . . .
C123 C 0.5445(5) 0.3964(4) 0.9173(3) 0.0311(11) Uani 1 1 d . . . . .
H123 H 0.543167 0.412693 0.977732 0.037 Uiso 1 1 calc R U . . .
C124 C 0.6453(4) 0.3663(3) 0.8819(3) 0.0269(10) Uani 1 1 d . . . . .
H124 H 0.722982 0.358149 0.914788 0.032 Uiso 1 1 calc R U . . .
C125 C 0.6103(4) 0.3505(3) 0.7895(3) 0.0233(9) Uani 1 1 d . . . . .
H125 H 0.660705 0.330859 0.749491 0.028 Uiso 1 1 calc R U . . .
C211 C 0.9517(4) 0.4461(3) 0.6403(3) 0.0204(9) Uani 1 1 d . . . . .
C212 C 1.0139(4) 0.3974(3) 0.5781(3) 0.0275(10) Uani 1 1 d . . . . .
H212 H 1.051158 0.424230 0.537387 0.033 Uiso 1 1 calc R U . . .
C213 C 1.0094(4) 0.3010(4) 0.5884(4) 0.0329(11) Uani 1 1 d . . . . .
H213 H 1.044049 0.252550 0.556003 0.039 Uiso 1 1 calc R U . . .
C214 C 0.9446(4) 0.2899(3) 0.6552(3) 0.0285(10) Uani 1 1 d . . . . .
H214 H 0.927467 0.232708 0.674530 0.034 Uiso 1 1 calc R U . . .
C215 C 0.9097(4) 0.3788(3) 0.6883(3) 0.0234(9) Uani 1 1 d . . . . .
H215 H 0.866076 0.391594 0.734078 0.028 Uiso 1 1 calc R U . . .
C221 C 0.6776(4) 0.2809(3) 0.5222(3) 0.0261(10) Uani 1 1 d . . . . .
C222 C 0.6619(4) 0.3785(3) 0.5398(3) 0.0280(10) Uani 1 1 d . . . . .
H222 H 0.622666 0.408259 0.583414 0.034 Uiso 1 1 calc R U . . .
C223 C 0.7156(5) 0.4232(4) 0.4803(4) 0.0380(13) Uani 1 1 d . . . . .
H223 H 0.717583 0.488179 0.477178 0.046 Uiso 1 1 calc R U . . .
C224 C 0.7657(5) 0.3545(4) 0.4264(3) 0.0412(13) Uani 1 1 d . . . . .
H224 H 0.807717 0.365250 0.381616 0.049 Uiso 1 1 calc R U . . .
C225 C 0.7413(5) 0.2668(4) 0.4519(3) 0.0364(12) Uani 1 1 d . . . . .
H225 H 0.763753 0.208427 0.426291 0.044 Uiso 1 1 calc R U . . .
C311 C 1.2048(4) 0.6545(4) 0.8979(3) 0.0312(11) Uani 1 1 d . . . . .
C312 C 1.1513(4) 0.5734(4) 0.9146(3) 0.0320(11) Uani 1 1 d . . . . .
H312 H 1.130794 0.562755 0.968703 0.038 Uiso 1 1 calc R U . . .
C313 C 1.1333(4) 0.5103(4) 0.8372(3) 0.0294(11) Uani 1 1 d . . . . .
H313 H 1.098156 0.449717 0.829877 0.035 Uiso 1 1 calc R U . . .
C314 C 1.1758(4) 0.5520(4) 0.7732(3) 0.0297(11) Uani 1 1 d . . . . .
H314 H 1.176362 0.524262 0.715129 0.036 Uiso 1 1 calc R U . . .
C315 C 1.2178(4) 0.6422(4) 0.8091(3) 0.0311(11) Uani 1 1 d . . . . .
H315 H 1.249225 0.686858 0.779300 0.037 Uiso 1 1 calc R U . . .
C321 C 1.0507(5) 0.8023(3) 0.8069(4) 0.0342(12) Uani 1 1 d . . . . .
C322 C 1.0037(5) 0.7920(3) 0.8822(3) 0.0332(11) Uani 1 1 d . . . . .
H322 H 1.045892 0.804109 0.941221 0.040 Uiso 1 1 calc R U . . .
C323 C 0.8837(5) 0.7608(3) 0.8554(3) 0.0305(11) Uani 1 1 d . . . . .
H323 H 0.830621 0.749420 0.893054 0.037 Uiso 1 1 calc R U . . .
C324 C 0.8564(4) 0.7494(3) 0.7637(3) 0.0295(11) Uani 1 1 d . . . . .
H324 H 0.781903 0.728045 0.728026 0.035 Uiso 1 1 calc R U . . .
C325 C 0.9593(5) 0.7752(3) 0.7331(3) 0.0318(11) Uani 1 1 d . . . . .
H325 H 0.965681 0.774386 0.673329 0.038 Uiso 1 1 calc R U . . .
C411 C 0.4682(5) 0.1395(4) 0.7161(4) 0.0399(13) Uani 1 1 d . . . . .
H411 H 0.536674 0.166010 0.756257 0.048 Uiso 1 1 calc R U . . .
C412 C 0.4673(5) 0.0648(4) 0.6508(4) 0.0400(13) Uani 1 1 d . . . . .
H412 H 0.535163 0.031246 0.639702 0.048 Uiso 1 1 calc R U . . .
C413 C 0.3507(5) 0.0476(4) 0.6046(4) 0.0399(13) Uani 1 1 d . . . . .
H413 H 0.325090 0.000642 0.556701 0.048 Uiso 1 1 calc R U . . .
C414 C 0.2777(5) 0.1126(4) 0.6419(4) 0.0387(13) Uani 1 1 d . . . . .
H414 H 0.193914 0.117827 0.623112 0.046 Uiso 1 1 calc R U . . .
C415 C 0.3510(5) 0.1684(4) 0.7121(4) 0.0381(12) Uani 1 1 d . . . . .
H415 H 0.325243 0.216980 0.749886 0.046 Uiso 1 1 calc R U . . .
C421 C 0.3270(5) 0.1282(4) 0.4332(3) 0.0385(13) Uani 1 1 d . . . . .
H421 H 0.329044 0.062665 0.420067 0.046 Uiso 1 1 calc R U . . .
C422 C 0.2349(4) 0.1789(4) 0.4639(3) 0.0324(11) Uani 1 1 d . . . . .
H422 H 0.163220 0.152995 0.474282 0.039 Uiso 1 1 calc R U . . .
C423 C 0.2665(4) 0.2737(4) 0.4765(3) 0.0323(11) Uani 1 1 d . . . . .
H423 H 0.220532 0.322965 0.497115 0.039 Uiso 1 1 calc R U . . .
C424 C 0.3795(5) 0.2825(4) 0.4531(3) 0.0353(12) Uani 1 1 d . . . . .
H424 H 0.423342 0.338819 0.455455 0.042 Uiso 1 1 calc R U . . .
C425 C 0.4149(5) 0.1929(4) 0.4256(3) 0.0418(14) Uani 1 1 d . . . . .
H425 H 0.486657 0.178461 0.405180 0.050 Uiso 1 1 calc R U . . .
Ti1 Ti 1.01093(7) 0.64201(5) 0.80822(5) 0.01919(18) Uani 1 1 d . . . . .
Ti2 Ti 0.40615(7) 0.19730(6) 0.57760(5) 0.02183(19) Uani 1 1 d . . . . .
Fe1 Fe 0.58077(5) 0.48464(4) 0.83317(4) 0.02030(16) Uani 1 1 d . . . . .
Fe2 Fe 0.83926(6) 0.35071(5) 0.55652(4) 0.02235(16) Uani 1 1 d . . . . .
Se1 Se 0.88435(4) 0.54797(3) 0.88568(3) 0.02095(13) Uani 1 1 d . . . . .
Se2 Se 0.39569(4) 0.36268(3) 0.64994(3) 0.02272(13) Uani 1 1 d . . . . .
Se3 Se 0.92176(4) 0.57535(3) 0.65247(3) 0.02070(13) Uani 1 1 d . . . . .
Se4 Se 0.63142(4) 0.18840(3) 0.58668(3) 0.02469(13) Uani 1 1 d . . . . .
C31 C 0.0227(7) -0.0108(5) 0.4154(8) 0.102(2) Uani 1 1 d D . . . .
H31 H 0.045(4) -0.019(3) 0.3596(13) 0.122 Uiso 0.5 1 d D U P . .
C32 C 0.0785(7) -0.0654(5) 0.4796(8) 0.102(2) Uani 1 1 d D . . . .
H32 H 0.133824 -0.110132 0.464244 0.122 Uiso 1 1 calc R U . . .
C33 C 0.0565(7) -0.0568(5) 0.5625(8) 0.102(2) Uani 1 1 d . . . . .
H33 H 0.093883 -0.095622 0.604037 0.122 Uiso 1 1 calc R U . . .
C34 C 0.0518(13) -0.0246(10) 0.3446(16) 0.102(2) Uani 0.5 1 d . . P . .
H4A H 0.129888 -0.053661 0.351342 0.152 Uiso 0.5 1 calc R U P . .
H4B H 0.056694 0.034609 0.321060 0.152 Uiso 0.5 1 calc R U P . .
H4C H -0.007778 -0.065793 0.304108 0.152 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C16 1.342(12) . ?
C11 C12 1.409(12) . ?
C11 C17 1.464(11) . ?
C12 C13 1.362(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.330(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.375(11) . ?
C21 C26 1.395(12) . ?
C21 C27 1.451(15) . ?
C22 C23 1.367(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(14) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C111 C115 1.424(6) . ?
C111 C112 1.436(6) . ?
C111 Se1 1.907(4) . ?
C111 Fe1 2.048(5) . ?
C112 C113 1.427(7) . ?
C112 Fe1 2.055(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.429(7) . ?
C113 Fe1 2.052(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.413(7) . ?
C114 Fe1 2.044(5) . ?
C114 H114 0.9500 . ?
C115 Fe1 2.040(5) . ?
C115 H115 0.9500 . ?
C121 C125 1.428(6) . ?
C121 C122 1.429(6) . ?
C121 Se2 1.907(4) . ?
C121 Fe1 2.046(4) . ?
C122 C123 1.414(7) . ?
C122 Fe1 2.042(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.418(7) . ?
C123 Fe1 2.039(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.413(6) . ?
C124 Fe1 2.044(5) . ?
C124 H124 0.9500 . ?
C125 Fe1 2.035(5) . ?
C125 H125 0.9500 . ?
C211 C212 1.435(6) . ?
C211 C215 1.435(6) . ?
C211 Se3 1.902(4) . ?
C211 Fe2 2.045(4) . ?
C212 C213 1.429(7) . ?
C212 Fe2 2.054(5) . ?
C212 H212 0.9500 . ?
C213 C214 1.415(7) . ?
C213 Fe2 2.063(5) . ?
C213 H213 0.9500 . ?
C214 C215 1.420(7) . ?
C214 Fe2 2.053(5) . ?
C214 H214 0.9500 . ?
C215 Fe2 2.052(4) . ?
C215 H215 0.9500 . ?
C221 C222 1.429(7) . ?
C221 C225 1.429(7) . ?
C221 Se4 1.904(5) . ?
C221 Fe2 2.048(4) . ?
C222 C223 1.424(7) . ?
C222 Fe2 2.037(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.422(9) . ?
C223 Fe2 2.044(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.421(8) . ?
C224 Fe2 2.053(5) . ?
C224 H224 0.9500 . ?
C225 Fe2 2.053(5) . ?
C225 H225 0.9500 . ?
C311 C312 1.400(7) . ?
C311 C315 1.416(7) . ?
C311 Ti1 2.372(4) . ?
C312 C313 1.409(7) . ?
C312 Ti1 2.387(5) . ?
C312 H312 0.9500 . ?
C313 C314 1.392(7) . ?
C313 Ti1 2.405(5) . ?
C313 H313 0.9500 . ?
C314 C315 1.405(7) . ?
C314 Ti1 2.406(5) . ?
C314 H314 0.9500 . ?
C315 Ti1 2.358(5) . ?
C315 H315 0.9500 . ?
C321 C322 1.409(8) . ?
C321 C325 1.413(7) . ?
C321 Ti1 2.373(5) . ?
C322 C323 1.409(7) . ?
C322 Ti1 2.349(5) . ?
C322 H322 0.9500 . ?
C323 C324 1.397(7) . ?
C323 Ti1 2.398(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.417(7) . ?
C324 Ti1 2.413(5) . ?
C324 H324 0.9500 . ?
C325 Ti1 2.398(5) . ?
C325 H325 0.9500 . ?
C411 C415 1.394(8) . ?
C411 C412 1.396(8) . ?
C411 Ti2 2.396(5) . ?
C411 H411 0.9500 . ?
C412 C413 1.391(8) . ?
C412 Ti2 2.392(5) . ?
C412 H412 0.9500 . ?
C413 C414 1.410(8) . ?
C413 Ti2 2.370(5) . ?
C413 H413 0.9500 . ?
C414 C415 1.410(8) . ?
C414 Ti2 2.353(5) . ?
C414 H414 0.9500 . ?
C415 Ti2 2.393(5) . ?
C415 H415 0.9500 . ?
C421 C425 1.404(8) . ?
C421 C422 1.411(7) . ?
C421 Ti2 2.363(5) . ?
C421 H421 0.9500 . ?
C422 C423 1.402(7) . ?
C422 Ti2 2.363(5) . ?
C422 H422 0.9500 . ?
C423 C424 1.418(7) . ?
C423 Ti2 2.391(5) . ?
C423 H423 0.9500 . ?
C424 C425 1.406(8) . ?
C424 Ti2 2.402(5) . ?
C424 H424 0.9500 . ?
C425 Ti2 2.393(5) . ?
C425 H425 0.9500 . ?
Ti1 Se3 2.5243(12) . ?
Ti1 Se1 2.5471(11) . ?
Ti2 Se2 2.5412(11) . ?
Ti2 Se4 2.5517(10) . ?
C31 C34 1.21(2) . ?
C31 C33 1.395(10) 2_556 ?
C31 C32 1.409(15) . ?
C31 H31 0.9500(11) . ?
C32 C33 1.360(15) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H31 0.26(2) . ?
C34 H4A 0.9800 . ?
C34 H4B 0.9800 . ?
C34 H4C 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
C16 C11 C12 118.2(8) . . ?
C16 C11 C17 120.8(10) . . ?
C12 C11 C17 121.0(10) . . ?
C13 C12 C11 119.5(10) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.8(10) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.6(10) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.3(11) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 121.5(10) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 114.7(10) . . ?
C22 C21 C27 123.1(9) . . ?
C26 C21 C27 122.2(9) . . ?
C23 C22 C21 123.4(9) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C22 C23 C24 120.4(8) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 117.8(10) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C26 C25 C24 120.7(9) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 122.9(9) . . ?
C25 C26 H26 118.6 . . ?
C21 C26 H26 118.6 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C115 C111 C112 107.7(4) . . ?
C115 C111 Se1 126.1(3) . . ?
C112 C111 Se1 126.2(3) . . ?
C115 C111 Fe1 69.3(3) . . ?
C112 C111 Fe1 69.8(3) . . ?
Se1 C111 Fe1 124.2(2) . . ?
C113 C112 C111 107.7(4) . . ?
C113 C112 Fe1 69.6(3) . . ?
C111 C112 Fe1 69.3(3) . . ?
C113 C112 H112 126.1 . . ?
C111 C112 H112 126.1 . . ?
Fe1 C112 H112 126.6 . . ?
C112 C113 C114 107.9(4) . . ?
C112 C113 Fe1 69.8(3) . . ?
C114 C113 Fe1 69.3(3) . . ?
C112 C113 H113 126.1 . . ?
C114 C113 H113 126.1 . . ?
Fe1 C113 H113 126.5 . . ?
C115 C114 C113 108.2(4) . . ?
C115 C114 Fe1 69.6(3) . . ?
C113 C114 Fe1 69.9(3) . . ?
C115 C114 H114 125.9 . . ?
C113 C114 H114 125.9 . . ?
Fe1 C114 H114 126.2 . . ?
C114 C115 C111 108.5(4) . . ?
C114 C115 Fe1 69.9(3) . . ?
C111 C115 Fe1 69.9(3) . . ?
C114 C115 H115 125.7 . . ?
C111 C115 H115 125.7 . . ?
Fe1 C115 H115 126.0 . . ?
C125 C121 C122 107.2(4) . . ?
C125 C121 Se2 125.2(3) . . ?
C122 C121 Se2 127.6(3) . . ?
C125 C121 Fe1 69.1(2) . . ?
C122 C121 Fe1 69.4(3) . . ?
Se2 C121 Fe1 124.3(2) . . ?
C123 C122 C121 108.4(4) . . ?
C123 C122 Fe1 69.6(3) . . ?
C121 C122 Fe1 69.7(3) . . ?
C123 C122 H122 125.8 . . ?
C121 C122 H122 125.8 . . ?
Fe1 C122 H122 126.4 . . ?
C122 C123 C124 108.0(4) . . ?
C122 C123 Fe1 69.8(3) . . ?
C124 C123 Fe1 69.8(3) . . ?
C122 C123 H123 126.0 . . ?
C124 C123 H123 126.0 . . ?
Fe1 C123 H123 125.9 . . ?
C125 C124 C123 108.3(4) . . ?
C125 C124 Fe1 69.4(3) . . ?
C123 C124 Fe1 69.5(3) . . ?
C125 C124 H124 125.8 . . ?
C123 C124 H124 125.8 . . ?
Fe1 C124 H124 126.8 . . ?
C124 C125 C121 108.2(4) . . ?
C124 C125 Fe1 70.0(3) . . ?
C121 C125 Fe1 69.9(3) . . ?
C124 C125 H125 125.9 . . ?
C121 C125 H125 125.9 . . ?
Fe1 C125 H125 125.7 . . ?
C212 C211 C215 107.7(4) . . ?
C212 C211 Se3 126.2(3) . . ?
C215 C211 Se3 125.9(3) . . ?
C212 C211 Fe2 69.9(3) . . ?
C215 C211 Fe2 69.8(2) . . ?
Se3 C211 Fe2 122.9(2) . . ?
C213 C212 C211 107.4(4) . . ?
C213 C212 Fe2 70.0(3) . . ?
C211 C212 Fe2 69.2(2) . . ?
C213 C212 H212 126.3 . . ?
C211 C212 H212 126.3 . . ?
Fe2 C212 H212 126.1 . . ?
C214 C213 C212 108.5(4) . . ?
C214 C213 Fe2 69.5(3) . . ?
C212 C213 Fe2 69.4(3) . . ?
C214 C213 H213 125.7 . . ?
C212 C213 H213 125.7 . . ?
Fe2 C213 H213 126.9 . . ?
C213 C214 C215 108.4(4) . . ?
C213 C214 Fe2 70.3(3) . . ?
C215 C214 Fe2 69.7(3) . . ?
C213 C214 H214 125.8 . . ?
C215 C214 H214 125.8 . . ?
Fe2 C214 H214 125.8 . . ?
C214 C215 C211 107.9(4) . . ?
C214 C215 Fe2 69.8(3) . . ?
C211 C215 Fe2 69.2(2) . . ?
C214 C215 H215 126.0 . . ?
C211 C215 H215 126.0 . . ?
Fe2 C215 H215 126.5 . . ?
C222 C221 C225 107.3(4) . . ?
C222 C221 Se4 125.9(4) . . ?
C225 C221 Se4 126.7(4) . . ?
C222 C221 Fe2 69.1(3) . . ?
C225 C221 Fe2 69.8(3) . . ?
Se4 C221 Fe2 123.1(2) . . ?
C223 C222 C221 107.9(5) . . ?
C223 C222 Fe2 69.8(3) . . ?
C221 C222 Fe2 69.9(3) . . ?
C223 C222 H222 126.0 . . ?
C221 C222 H222 126.0 . . ?
Fe2 C222 H222 125.8 . . ?
C224 C223 C222 108.6(5) . . ?
C224 C223 Fe2 70.0(3) . . ?
C222 C223 Fe2 69.3(3) . . ?
C224 C223 H223 125.7 . . ?
C222 C223 H223 125.7 . . ?
Fe2 C223 H223 126.5 . . ?
C223 C224 C225 107.4(5) . . ?
C223 C224 Fe2 69.4(3) . . ?
C225 C224 Fe2 69.8(3) . . ?
C223 C224 H224 126.3 . . ?
C225 C224 H224 126.3 . . ?
Fe2 C224 H224 126.2 . . ?
C224 C225 C221 108.7(5) . . ?
C224 C225 Fe2 69.7(3) . . ?
C221 C225 Fe2 69.4(3) . . ?
C224 C225 H225 125.6 . . ?
C221 C225 H225 125.6 . . ?
Fe2 C225 H225 126.8 . . ?
C312 C311 C315 107.8(5) . . ?
C312 C311 Ti1 73.5(3) . . ?
C315 C311 Ti1 72.1(3) . . ?
C311 C312 C313 108.0(4) . . ?
C311 C312 Ti1 72.3(3) . . ?
C313 C312 Ti1 73.6(3) . . ?
C311 C312 H312 126.0 . . ?
C313 C312 H312 126.0 . . ?
Ti1 C312 H312 119.9 . . ?
C314 C313 C312 108.2(5) . . ?
C314 C313 Ti1 73.2(3) . . ?
C312 C313 Ti1 72.2(3) . . ?
C314 C313 H313 125.9 . . ?
C312 C313 H313 125.9 . . ?
Ti1 C313 H313 120.5 . . ?
C313 C314 C315 108.4(5) . . ?
C313 C314 Ti1 73.2(3) . . ?
C315 C314 Ti1 71.0(3) . . ?
C313 C314 H314 125.8 . . ?
C315 C314 H314 125.8 . . ?
Ti1 C314 H314 121.7 . . ?
C314 C315 C311 107.5(4) . . ?
C314 C315 Ti1 74.7(3) . . ?
C311 C315 Ti1 73.1(3) . . ?
C314 C315 H315 126.2 . . ?
C311 C315 H315 126.2 . . ?
Ti1 C315 H315 118.0 . . ?
C322 C321 C325 107.2(5) . . ?
C322 C321 Ti1 71.7(3) . . ?
C325 C321 Ti1 73.7(3) . . ?
C323 C322 C321 108.6(5) . . ?
C323 C322 Ti1 74.6(3) . . ?
C321 C322 Ti1 73.6(3) . . ?
C323 C322 H322 125.7 . . ?
C321 C322 H322 125.7 . . ?
Ti1 C322 H322 118.0 . . ?
C324 C323 C322 108.0(5) . . ?
C324 C323 Ti1 73.7(3) . . ?
C322 C323 Ti1 70.9(3) . . ?
C324 C323 H323 126.0 . . ?
C322 C323 H323 126.0 . . ?
Ti1 C323 H323 121.2 . . ?
C323 C324 C325 108.1(4) . . ?
C323 C324 Ti1 72.5(3) . . ?
C325 C324 Ti1 72.3(3) . . ?
C323 C324 H324 126.0 . . ?
C325 C324 H324 126.0 . . ?
Ti1 C324 H324 121.0 . . ?
C321 C325 C324 108.0(5) . . ?
C321 C325 Ti1 71.8(3) . . ?
C324 C325 Ti1 73.4(3) . . ?
C321 C325 H325 126.0 . . ?
C324 C325 H325 126.0 . . ?
Ti1 C325 H325 120.5 . . ?
C415 C411 C412 108.0(5) . . ?
C415 C411 Ti2 72.9(3) . . ?
C412 C411 Ti2 72.9(3) . . ?
C415 C411 H411 126.0 . . ?
C412 C411 H411 126.0 . . ?
Ti2 C411 H411 120.0 . . ?
C413 C412 C411 108.9(5) . . ?
C413 C412 Ti2 72.2(3) . . ?
C411 C412 Ti2 73.2(3) . . ?
C413 C412 H412 125.5 . . ?
C411 C412 H412 125.5 . . ?
Ti2 C412 H412 120.7 . . ?
C412 C413 C414 107.4(5) . . ?
C412 C413 Ti2 73.9(3) . . ?
C414 C413 Ti2 72.0(3) . . ?
C412 C413 H413 126.3 . . ?
C414 C413 H413 126.3 . . ?
Ti2 C413 H413 119.7 . . ?
C413 C414 C415 107.8(5) . . ?
C413 C414 Ti2 73.3(3) . . ?
C415 C414 Ti2 74.3(3) . . ?
C413 C414 H414 126.1 . . ?
C415 C414 H414 126.1 . . ?
Ti2 C414 H414 118.3 . . ?
C411 C415 C414 107.8(5) . . ?
C411 C415 Ti2 73.2(3) . . ?
C414 C415 Ti2 71.2(3) . . ?
C411 C415 H415 126.1 . . ?
C414 C415 H415 126.1 . . ?
Ti2 C415 H415 121.2 . . ?
C425 C421 C422 107.1(5) . . ?
C425 C421 Ti2 74.0(3) . . ?
C422 C421 Ti2 72.6(3) . . ?
C425 C421 H421 126.5 . . ?
C422 C421 H421 126.5 . . ?
Ti2 C421 H421 118.9 . . ?
C423 C422 C421 108.9(5) . . ?
C423 C422 Ti2 73.9(3) . . ?
C421 C422 Ti2 72.6(3) . . ?
C423 C422 H422 125.5 . . ?
C421 C422 H422 125.5 . . ?
Ti2 C422 H422 119.7 . . ?
C422 C423 C424 107.5(5) . . ?
C422 C423 Ti2 71.8(3) . . ?
C424 C423 Ti2 73.2(3) . . ?
C422 C423 H423 126.3 . . ?
C424 C423 H423 126.3 . . ?
Ti2 C423 H423 120.6 . . ?
C425 C424 C423 107.6(5) . . ?
C425 C424 Ti2 72.6(3) . . ?
C423 C424 Ti2 72.4(3) . . ?
C425 C424 H424 126.2 . . ?
C423 C424 H424 126.2 . . ?
Ti2 C424 H424 120.6 . . ?
C421 C425 C424 108.9(5) . . ?
C421 C425 Ti2 71.7(3) . . ?
C424 C425 Ti2 73.3(3) . . ?
C421 C425 H425 125.6 . . ?
C424 C425 H425 125.6 . . ?
Ti2 C425 H425 121.2 . . ?
C322 Ti1 C315 97.47(19) . . ?
C322 Ti1 C311 80.11(19) . . ?
C315 Ti1 C311 34.83(17) . . ?
C322 Ti1 C321 34.72(19) . . ?
C315 Ti1 C321 78.99(19) . . ?
C311 Ti1 C321 81.04(18) . . ?
C322 Ti1 C312 100.42(19) . . ?
C315 Ti1 C312 57.31(17) . . ?
C311 Ti1 C312 34.22(17) . . ?
C321 Ti1 C312 113.32(18) . . ?
C322 Ti1 C323 34.51(18) . . ?
C315 Ti1 C323 131.70(19) . . ?
C311 Ti1 C323 111.68(19) . . ?
C321 Ti1 C323 57.34(19) . . ?
C312 Ti1 C323 119.77(18) . . ?
C322 Ti1 C325 57.19(18) . . ?
C315 Ti1 C325 98.90(18) . . ?
C311 Ti1 C325 113.27(18) . . ?
C321 Ti1 C325 34.46(17) . . ?
C312 Ti1 C325 147.11(18) . . ?
C323 Ti1 C325 56.73(18) . . ?
C322 Ti1 C313 133.95(18) . . ?
C315 Ti1 C313 56.89(17) . . ?
C311 Ti1 C313 56.80(18) . . ?
C321 Ti1 C313 134.45(18) . . ?
C312 Ti1 C313 34.19(18) . . ?
C323 Ti1 C313 150.08(18) . . ?
C325 Ti1 C313 151.43(18) . . ?
C322 Ti1 C314 131.58(18) . . ?
C315 Ti1 C314 34.30(18) . . ?
C311 Ti1 C314 56.88(18) . . ?
C321 Ti1 C314 110.27(19) . . ?
C312 Ti1 C314 56.49(18) . . ?
C323 Ti1 C314 165.99(18) . . ?
C325 Ti1 C314 117.80(18) . . ?
C313 Ti1 C314 33.64(17) . . ?
C322 Ti1 C324 56.92(17) . . ?
C315 Ti1 C324 132.65(18) . . ?
C311 Ti1 C324 135.34(18) . . ?
C321 Ti1 C324 57.18(17) . . ?
C312 Ti1 C324 153.52(18) . . ?
C323 Ti1 C324 33.77(17) . . ?
C325 Ti1 C324 34.26(18) . . ?
C313 Ti1 C324 167.78(17) . . ?
C314 Ti1 C324 148.04(18) . . ?
C322 Ti1 Se3 130.80(13) . . ?
C315 Ti1 Se3 102.71(13) . . ?
C311 Ti1 Se3 135.87(14) . . ?
C321 Ti1 Se3 107.14(13) . . ?
C312 Ti1 Se3 128.25(14) . . ?
C323 Ti1 Se3 108.68(13) . . ?
C325 Ti1 Se3 75.50(13) . . ?
C313 Ti1 Se3 94.08(13) . . ?
C314 Ti1 Se3 80.31(12) . . ?
C324 Ti1 Se3 76.84(12) . . ?
C322 Ti1 Se1 101.80(14) . . ?
C315 Ti1 Se1 131.01(13) . . ?
C311 Ti1 Se1 105.94(13) . . ?
C321 Ti1 Se1 135.37(15) . . ?
C312 Ti1 Se1 75.01(12) . . ?
C323 Ti1 Se1 79.99(13) . . ?
C325 Ti1 Se1 129.35(13) . . ?
C313 Ti1 Se1 77.85(12) . . ?
C314 Ti1 Se1 110.00(13) . . ?
C324 Ti1 Se1 95.10(13) . . ?
Se3 Ti1 Se1 97.80(4) . . ?
C414 Ti2 C422 79.21(19) . . ?
C414 Ti2 C421 94.1(2) . . ?
C422 Ti2 C421 34.74(18) . . ?
C414 Ti2 C413 34.7(2) . . ?
C422 Ti2 C413 84.4(2) . . ?
C421 Ti2 C413 79.2(2) . . ?
C414 Ti2 C423 101.52(19) . . ?
C422 Ti2 C423 34.29(18) . . ?
C421 Ti2 C423 57.57(19) . . ?
C413 Ti2 C423 117.40(19) . . ?
C414 Ti2 C412 56.81(19) . . ?
C422 Ti2 C412 117.3(2) . . ?
C421 Ti2 C412 101.9(2) . . ?
C413 Ti2 C412 33.96(19) . . ?
C423 Ti2 C412 151.19(19) . . ?
C414 Ti2 C415 34.55(19) . . ?
C422 Ti2 C415 109.0(2) . . ?
C421 Ti2 C415 128.7(2) . . ?
C413 Ti2 C415 57.2(2) . . ?
C423 Ti2 C415 118.0(2) . . ?
C412 Ti2 C415 56.3(2) . . ?
C414 Ti2 C425 128.5(2) . . ?
C422 Ti2 C425 56.85(18) . . ?
C421 Ti2 C425 34.3(2) . . ?
C413 Ti2 C425 109.0(2) . . ?
C423 Ti2 C425 56.88(19) . . ?
C412 Ti2 C425 119.0(2) . . ?
C415 Ti2 C425 163.0(2) . . ?
C414 Ti2 C411 56.97(19) . . ?
C422 Ti2 C411 135.78(19) . . ?
C421 Ti2 C411 134.5(2) . . ?
C413 Ti2 C411 56.8(2) . . ?
C423 Ti2 C411 151.7(2) . . ?
C412 Ti2 C411 33.9(2) . . ?
C415 Ti2 C411 33.9(2) . . ?
C425 Ti2 C411 150.0(2) . . ?
C414 Ti2 C424 134.56(18) . . ?
C422 Ti2 C424 57.00(18) . . ?
C421 Ti2 C424 57.3(2) . . ?
C413 Ti2 C424 136.1(2) . . ?
C423 Ti2 C424 34.41(18) . . ?
C412 Ti2 C424 152.9(2) . . ?
C415 Ti2 C424 149.5(2) . . ?
C425 Ti2 C424 34.1(2) . . ?
C411 Ti2 C424 166.60(18) . . ?
C414 Ti2 Se2 103.60(15) . . ?
C422 Ti2 Se2 104.17(13) . . ?
C421 Ti2 Se2 130.71(15) . . ?
C413 Ti2 Se2 136.05(15) . . ?
C423 Ti2 Se2 73.83(13) . . ?
C412 Ti2 Se2 126.36(16) . . ?
C415 Ti2 Se2 79.67(14) . . ?
C425 Ti2 Se2 111.61(16) . . ?
C411 Ti2 Se2 92.52(15) . . ?
C424 Ti2 Se2 78.49(14) . . ?
C414 Ti2 Se4 130.34(14) . . ?
C422 Ti2 Se4 135.76(13) . . ?
C421 Ti2 Se4 103.14(14) . . ?
C413 Ti2 Se4 103.59(14) . . ?
C423 Ti2 Se4 127.12(14) . . ?
C412 Ti2 Se4 74.07(14) . . ?
C415 Ti2 Se4 111.70(15) . . ?
C425 Ti2 Se4 79.82(13) . . ?
C411 Ti2 Se4 78.81(14) . . ?
C424 Ti2 Se4 92.76(13) . . ?
Se2 Ti2 Se4 99.40(4) . . ?
C125 Fe1 C123 68.58(19) . . ?
C125 Fe1 C115 150.17(18) . . ?
C123 Fe1 C115 108.2(2) . . ?
C125 Fe1 C122 68.65(19) . . ?
C123 Fe1 C122 40.5(2) . . ?
C115 Fe1 C122 129.24(19) . . ?
C125 Fe1 C124 40.55(18) . . ?
C123 Fe1 C124 40.6(2) . . ?
C115 Fe1 C124 117.43(19) . . ?
C122 Fe1 C124 68.20(19) . . ?
C125 Fe1 C114 167.99(19) . . ?
C123 Fe1 C114 117.4(2) . . ?
C115 Fe1 C114 40.49(19) . . ?
C122 Fe1 C114 108.55(19) . . ?
C124 Fe1 C114 150.5(2) . . ?
C125 Fe1 C121 40.97(17) . . ?
C123 Fe1 C121 68.68(19) . . ?
C115 Fe1 C121 167.77(18) . . ?
C122 Fe1 C121 40.91(18) . . ?
C124 Fe1 C121 68.49(18) . . ?
C114 Fe1 C121 129.42(19) . . ?
C125 Fe1 C111 116.82(18) . . ?
C123 Fe1 C111 128.95(19) . . ?
C115 Fe1 C111 40.77(18) . . ?
C122 Fe1 C111 167.45(19) . . ?
C124 Fe1 C111 107.97(18) . . ?
C114 Fe1 C111 68.49(18) . . ?
C121 Fe1 C111 150.24(18) . . ?
C125 Fe1 C113 129.13(19) . . ?
C123 Fe1 C113 150.7(2) . . ?
C115 Fe1 C113 68.5(2) . . ?
C122 Fe1 C113 117.67(19) . . ?
C124 Fe1 C113 167.5(2) . . ?
C114 Fe1 C113 40.8(2) . . ?
C121 Fe1 C113 108.06(18) . . ?
C111 Fe1 C113 68.66(18) . . ?
C125 Fe1 C112 107.78(19) . . ?
C123 Fe1 C112 167.6(2) . . ?
C115 Fe1 C112 68.65(19) . . ?
C122 Fe1 C112 150.58(19) . . ?
C124 Fe1 C112 129.07(19) . . ?
C114 Fe1 C112 68.6(2) . . ?
C121 Fe1 C112 116.96(18) . . ?
C111 Fe1 C112 40.98(18) . . ?
C113 Fe1 C112 40.67(19) . . ?
C222 Fe2 C223 40.8(2) . . ?
C222 Fe2 C211 115.83(19) . . ?
C223 Fe2 C211 107.1(2) . . ?
C222 Fe2 C221 40.94(19) . . ?
C223 Fe2 C221 68.6(2) . . ?
C211 Fe2 C221 149.55(19) . . ?
C222 Fe2 C224 68.8(2) . . ?
C223 Fe2 C224 40.6(2) . . ?
C211 Fe2 C224 128.5(2) . . ?
C221 Fe2 C224 68.8(2) . . ?
C222 Fe2 C225 68.5(2) . . ?
C223 Fe2 C225 68.0(2) . . ?
C211 Fe2 C225 167.6(2) . . ?
C221 Fe2 C225 40.8(2) . . ?
C224 Fe2 C225 40.5(2) . . ?
C222 Fe2 C215 107.2(2) . . ?
C223 Fe2 C215 128.5(2) . . ?
C211 Fe2 C215 40.99(17) . . ?
C221 Fe2 C215 116.82(19) . . ?
C224 Fe2 C215 167.0(2) . . ?
C225 Fe2 C215 150.9(2) . . ?
C222 Fe2 C214 129.0(2) . . ?
C223 Fe2 C214 167.1(2) . . ?
C211 Fe2 C214 68.56(18) . . ?
C221 Fe2 C214 108.6(2) . . ?
C224 Fe2 C214 151.4(2) . . ?
C225 Fe2 C214 118.7(2) . . ?
C215 Fe2 C214 40.46(18) . . ?
C222 Fe2 C212 149.5(2) . . ?
C223 Fe2 C212 116.8(2) . . ?
C211 Fe2 C212 40.97(18) . . ?
C221 Fe2 C212 168.46(19) . . ?
C224 Fe2 C212 108.1(2) . . ?
C225 Fe2 C212 129.9(2) . . ?
C215 Fe2 C212 68.69(19) . . ?
C214 Fe2 C212 68.4(2) . . ?
C222 Fe2 C213 167.8(2) . . ?
C223 Fe2 C213 150.9(2) . . ?
C211 Fe2 C213 68.38(18) . . ?
C221 Fe2 C213 130.1(2) . . ?
C224 Fe2 C213 118.5(2) . . ?
C225 Fe2 C213 110.0(2) . . ?
C215 Fe2 C213 67.9(2) . . ?
C214 Fe2 C213 40.2(2) . . ?
C212 Fe2 C213 40.6(2) . . ?
C111 Se1 Ti1 108.32(14) . . ?
C121 Se2 Ti2 107.34(14) . . ?
C211 Se3 Ti1 107.94(13) . . ?
C221 Se4 Ti2 107.75(14) . . ?
C34 C31 C33 124.6(15) . 2_556 ?
C34 C31 C32 116.1(12) . . ?
C33 C31 C32 119.3(11) 2_556 . ?
C34 C31 H31 2(2) . . ?
C33 C31 H31 123(2) 2_556 . ?
C32 C31 H31 117.8(14) . . ?
C33 C32 C31 122.9(8) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C31 117.8(12) . 2_556 ?
C32 C33 H33 121.1 . . ?
C31 C33 H33 121.1 2_556 . ?
C31 C34 H31 7(9) . . ?
C31 C34 H4A 109.5 . . ?
H31 C34 H4A 113.8 . . ?
C31 C34 H4B 109.5 . . ?
H31 C34 H4B 102.4 . . ?
H4A C34 H4B 109.5 . . ?
C31 C34 H4C 109.5 . . ?
H31 C34 H4C 112.0 . . ?
H4A C34 H4C 109.5 . . ?
H4B C34 H4C 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
C16 C11 C12 C13 0.6(11) . . . . ?
C17 C11 C12 C13 179.9(7) . . . . ?
C11 C12 C13 C14 1.6(12) . . . . ?
C12 C13 C14 C15 -2.3(15) . . . . ?
C13 C14 C15 C16 0.9(16) . . . . ?
C12 C11 C16 C15 -2.0(12) . . . . ?
C17 C11 C16 C15 178.7(9) . . . . ?
C14 C15 C16 C11 1.3(16) . . . . ?
C26 C21 C22 C23 -2.2(14) . . . . ?
C27 C21 C22 C23 177.9(11) . . . . ?
C21 C22 C23 C24 -1.6(13) . . . . ?
C22 C23 C24 C25 3.3(12) . . . . ?
C23 C24 C25 C26 -1.1(15) . . . . ?
C24 C25 C26 C21 -3.0(19) . . . . ?
C22 C21 C26 C25 4.5(17) . . . . ?
C27 C21 C26 C25 -175.5(13) . . . . ?
C115 C111 C112 C113 0.0(5) . . . . ?
Se1 C111 C112 C113 177.3(3) . . . . ?
Fe1 C111 C112 C113 59.1(3) . . . . ?
C115 C111 C112 Fe1 -59.2(3) . . . . ?
Se1 C111 C112 Fe1 118.1(4) . . . . ?
C111 C112 C113 C114 0.1(5) . . . . ?
Fe1 C112 C113 C114 59.0(3) . . . . ?
C111 C112 C113 Fe1 -58.9(3) . . . . ?
C112 C113 C114 C115 -0.1(6) . . . . ?
Fe1 C113 C114 C115 59.2(3) . . . . ?
C112 C113 C114 Fe1 -59.3(3) . . . . ?
C113 C114 C115 C111 0.1(6) . . . . ?
Fe1 C114 C115 C111 59.5(3) . . . . ?
C113 C114 C115 Fe1 -59.4(3) . . . . ?
C112 C111 C115 C114 0.0(5) . . . . ?
Se1 C111 C115 C114 -177.3(3) . . . . ?
Fe1 C111 C115 C114 -59.5(3) . . . . ?
C112 C111 C115 Fe1 59.5(3) . . . . ?
Se1 C111 C115 Fe1 -117.9(4) . . . . ?
C125 C121 C122 C123 -0.1(5) . . . . ?
Se2 C121 C122 C123 -177.1(3) . . . . ?
Fe1 C121 C122 C123 -59.1(3) . . . . ?
C125 C121 C122 Fe1 59.0(3) . . . . ?
Se2 C121 C122 Fe1 -118.0(4) . . . . ?
C121 C122 C123 C124 -0.5(6) . . . . ?
Fe1 C122 C123 C124 -59.7(3) . . . . ?
C121 C122 C123 Fe1 59.1(3) . . . . ?
C122 C123 C124 C125 1.0(6) . . . . ?
Fe1 C123 C124 C125 -58.7(3) . . . . ?
C122 C123 C124 Fe1 59.7(3) . . . . ?
C123 C124 C125 C121 -1.0(5) . . . . ?
Fe1 C124 C125 C121 -59.8(3) . . . . ?
C123 C124 C125 Fe1 58.8(3) . . . . ?
C122 C121 C125 C124 0.7(5) . . . . ?
Se2 C121 C125 C124 177.8(3) . . . . ?
Fe1 C121 C125 C124 59.9(3) . . . . ?
C122 C121 C125 Fe1 -59.2(3) . . . . ?
Se2 C121 C125 Fe1 118.0(3) . . . . ?
C215 C211 C212 C213 -0.1(5) . . . . ?
Se3 C211 C212 C213 -176.5(3) . . . . ?
Fe2 C211 C212 C213 -59.8(3) . . . . ?
C215 C211 C212 Fe2 59.8(3) . . . . ?
Se3 C211 C212 Fe2 -116.7(3) . . . . ?
C211 C212 C213 C214 0.6(5) . . . . ?
Fe2 C212 C213 C214 -58.7(3) . . . . ?
C211 C212 C213 Fe2 59.3(3) . . . . ?
C212 C213 C214 C215 -1.0(5) . . . . ?
Fe2 C213 C214 C215 -59.5(3) . . . . ?
C212 C213 C214 Fe2 58.6(3) . . . . ?
C213 C214 C215 C211 0.9(5) . . . . ?
Fe2 C214 C215 C211 -58.9(3) . . . . ?
C213 C214 C215 Fe2 59.9(3) . . . . ?
C212 C211 C215 C214 -0.5(5) . . . . ?
Se3 C211 C215 C214 175.9(3) . . . . ?
Fe2 C211 C215 C214 59.3(3) . . . . ?
C212 C211 C215 Fe2 -59.8(3) . . . . ?
Se3 C211 C215 Fe2 116.6(3) . . . . ?
C225 C221 C222 C223 0.1(5) . . . . ?
Se4 C221 C222 C223 176.2(3) . . . . ?
Fe2 C221 C222 C223 59.7(3) . . . . ?
C225 C221 C222 Fe2 -59.6(3) . . . . ?
Se4 C221 C222 Fe2 116.4(3) . . . . ?
C221 C222 C223 C224 -0.6(5) . . . . ?
Fe2 C222 C223 C224 59.2(4) . . . . ?
C221 C222 C223 Fe2 -59.8(3) . . . . ?
C222 C223 C224 C225 0.8(6) . . . . ?
Fe2 C223 C224 C225 59.6(4) . . . . ?
C222 C223 C224 Fe2 -58.8(3) . . . . ?
C223 C224 C225 C221 -0.8(6) . . . . ?
Fe2 C224 C225 C221 58.6(3) . . . . ?
C223 C224 C225 Fe2 -59.4(4) . . . . ?
C222 C221 C225 C224 0.4(5) . . . . ?
Se4 C221 C225 C224 -175.6(4) . . . . ?
Fe2 C221 C225 C224 -58.8(4) . . . . ?
C222 C221 C225 Fe2 59.2(3) . . . . ?
Se4 C221 C225 Fe2 -116.8(4) . . . . ?
C315 C311 C312 C313 1.1(5) . . . . ?
Ti1 C311 C312 C313 65.5(3) . . . . ?
C315 C311 C312 Ti1 -64.4(3) . . . . ?
C311 C312 C313 C314 0.3(5) . . . . ?
Ti1 C312 C313 C314 64.9(3) . . . . ?
C311 C312 C313 Ti1 -64.6(3) . . . . ?
C312 C313 C314 C315 -1.5(5) . . . . ?
Ti1 C313 C314 C315 62.7(3) . . . . ?
C312 C313 C314 Ti1 -64.2(3) . . . . ?
C313 C314 C315 C311 2.2(5) . . . . ?
Ti1 C314 C315 C311 66.3(3) . . . . ?
C313 C314 C315 Ti1 -64.0(3) . . . . ?
C312 C311 C315 C314 -2.0(5) . . . . ?
Ti1 C311 C315 C314 -67.3(3) . . . . ?
C312 C311 C315 Ti1 65.3(3) . . . . ?
C325 C321 C322 C323 -1.3(6) . . . . ?
Ti1 C321 C322 C323 -67.0(4) . . . . ?
C325 C321 C322 Ti1 65.7(4) . . . . ?
C321 C322 C323 C324 1.4(6) . . . . ?
Ti1 C322 C323 C324 -64.9(3) . . . . ?
C321 C322 C323 Ti1 66.3(4) . . . . ?
C322 C323 C324 C325 -1.0(5) . . . . ?
Ti1 C323 C324 C325 -64.0(3) . . . . ?
C322 C323 C324 Ti1 63.0(3) . . . . ?
C322 C321 C325 C324 0.6(6) . . . . ?
Ti1 C321 C325 C324 65.0(3) . . . . ?
C322 C321 C325 Ti1 -64.4(3) . . . . ?
C323 C324 C325 C321 0.2(6) . . . . ?
Ti1 C324 C325 C321 -63.9(3) . . . . ?
C323 C324 C325 Ti1 64.2(3) . . . . ?
C415 C411 C412 C413 1.1(6) . . . . ?
Ti2 C411 C412 C413 -63.8(4) . . . . ?
C415 C411 C412 Ti2 64.9(4) . . . . ?
C411 C412 C413 C414 -0.1(6) . . . . ?
Ti2 C412 C413 C414 -64.6(4) . . . . ?
C411 C412 C413 Ti2 64.5(4) . . . . ?
C412 C413 C414 C415 -0.9(6) . . . . ?
Ti2 C413 C414 C415 -66.8(4) . . . . ?
C412 C413 C414 Ti2 65.9(4) . . . . ?
C412 C411 C415 C414 -1.7(6) . . . . ?
Ti2 C411 C415 C414 63.2(4) . . . . ?
C412 C411 C415 Ti2 -64.9(4) . . . . ?
C413 C414 C415 C411 1.6(6) . . . . ?
Ti2 C414 C415 C411 -64.6(4) . . . . ?
C413 C414 C415 Ti2 66.2(4) . . . . ?
C425 C421 C422 C423 -1.0(6) . . . . ?
Ti2 C421 C422 C423 65.6(4) . . . . ?
C425 C421 C422 Ti2 -66.5(4) . . . . ?
C421 C422 C423 C424 0.3(6) . . . . ?
Ti2 C422 C423 C424 65.0(3) . . . . ?
C421 C422 C423 Ti2 -64.7(4) . . . . ?
C422 C423 C424 C425 0.5(6) . . . . ?
Ti2 C423 C424 C425 64.6(4) . . . . ?
C422 C423 C424 Ti2 -64.0(3) . . . . ?
C422 C421 C425 C424 1.3(6) . . . . ?
Ti2 C421 C425 C424 -64.3(4) . . . . ?
C422 C421 C425 Ti2 65.6(4) . . . . ?
C423 C424 C425 C421 -1.1(6) . . . . ?
Ti2 C424 C425 C421 63.3(4) . . . . ?
C423 C424 C425 Ti2 -64.4(3) . . . . ?
C34 C31 C32 C33 178.9(9) . . . . ?
C33 C31 C32 C33 1.6(12) 2_556 . . . ?
C31 C32 C33 C31 -1.6(12) . . . 2_556 ?

_refine_diff_density_max         0.904
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.152




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_cmpd2
_database_code_depnum_ccdc_archive 'CCDC 1810810'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
Bis(1,1'-ferrocenyldiselenolato)bis{bis(cyclopentadienyl)zirconium}
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H44 Fe2 O Se4 Zr2'
_chemical_formula_weight         1198.77

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.542(2)
_cell_length_b                   14.304(3)
_cell_length_c                   14.484(3)
_cell_angle_alpha                99.53(3)
_cell_angle_beta                 109.08(3)
_cell_angle_gamma                108.16(3)
_cell_volume                     2050.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6357
_cell_measurement_theta_min      3.015
_cell_measurement_theta_max      25.999

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    4.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9188
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21767
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             7696
_reflns_number_gt                6357
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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)+(0.0934P)²+5.6351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0140(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7696
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_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
C1 C -0.1127(10) 0.0789(8) -0.0326(9) 0.054(3) Uani 1 1 d . . . . .
H1A H -0.124367 0.012549 -0.020533 0.065 Uiso 1 1 calc R U . . .
H1B H -0.140865 0.068800 -0.105604 0.065 Uiso 1 1 calc R U . . .
C2 C -0.1952(9) 0.1241(7) 0.0059(7) 0.037(2) Uani 1 1 d . . . . .
H2A H -0.260433 0.072601 0.019098 0.044 Uiso 1 1 calc R U . . .
H2B H -0.240750 0.153491 -0.042557 0.044 Uiso 1 1 calc R U . . .
C3 C -0.0933(9) 0.2058(8) 0.1029(8) 0.046(3) Uani 1 1 d . . . . .
H3A H -0.082149 0.178505 0.160827 0.056 Uiso 1 1 calc R U . . .
H3B H -0.119003 0.263468 0.115568 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0349(9) 0.2386(7) 0.0848(7) 0.0312(19) Uani 1 1 d . . . . .
H4A H 0.040895 0.292813 0.052055 0.037 Uiso 1 1 calc R U . . .
H4B H 0.112733 0.262942 0.148797 0.037 Uiso 1 1 calc R U . . .
C111 C 0.2953(7) 0.1517(6) 0.3410(6) 0.0200(15) Uani 1 1 d . . . . .
C112 C 0.3301(8) 0.1061(6) 0.4202(6) 0.0223(16) Uani 1 1 d . . . . .
H112 H 0.412801 0.128893 0.474423 0.027 Uiso 1 1 calc R U . . .
C113 C 0.2139(8) 0.0185(6) 0.4008(6) 0.0262(17) Uani 1 1 d . . . . .
H113 H 0.208177 -0.026090 0.440687 0.031 Uiso 1 1 calc R U . . .
C114 C 0.1094(8) 0.0105(6) 0.3117(6) 0.0281(18) Uani 1 1 d . . . . .
H114 H 0.023265 -0.040047 0.282725 0.034 Uiso 1 1 calc R U . . .
C115 C 0.1582(8) 0.0927(6) 0.2739(6) 0.0247(17) Uani 1 1 d . . . . .
H115 H 0.109992 0.106047 0.215983 0.030 Uiso 1 1 calc R U . . .
C121 C 0.1756(7) 0.1885(5) 0.5613(5) 0.0177(15) Uani 1 1 d . . . . .
C122 C 0.2519(8) 0.2775(5) 0.5412(6) 0.0213(16) Uani 1 1 d . . . . .
H122 H 0.341595 0.319394 0.579198 0.026 Uiso 1 1 calc R U . . .
C123 C 0.1643(8) 0.2898(6) 0.4519(6) 0.0241(17) Uani 1 1 d . . . . .
H123 H 0.186466 0.341514 0.421781 0.029 Uiso 1 1 calc R U . . .
C124 C 0.0376(8) 0.2084(6) 0.4178(6) 0.0245(17) Uani 1 1 d . . . . .
H124 H -0.037422 0.197296 0.360450 0.029 Uiso 1 1 calc R U . . .
C125 C 0.0435(7) 0.1468(6) 0.4849(5) 0.0203(15) Uani 1 1 d . . . . .
H125 H -0.026685 0.089333 0.479933 0.024 Uiso 1 1 calc R U . . .
C211 C 0.7624(7) 0.3611(6) 0.6116(6) 0.0186(15) Uani 1 1 d . . . . .
C212 C 0.6697(8) 0.4053(6) 0.6160(6) 0.0201(15) Uani 1 1 d . . . . .
H212 H 0.578585 0.375564 0.575710 0.024 Uiso 1 1 calc R U . . .
C213 C 0.7392(9) 0.5033(6) 0.6925(7) 0.0307(19) Uani 1 1 d . . . . .
H213 H 0.702132 0.548527 0.711096 0.037 Uiso 1 1 calc R U . . .
C214 C 0.8770(9) 0.5186(6) 0.7352(7) 0.0300(19) Uani 1 1 d . . . . .
H214 H 0.945569 0.576134 0.786740 0.036 Uiso 1 1 calc R U . . .
C215 C 0.8910(8) 0.4318(6) 0.6861(6) 0.0226(16) Uani 1 1 d . . . . .
H215 H 0.970204 0.422127 0.699632 0.027 Uiso 1 1 calc R U . . .
C221 C 0.6490(7) 0.3630(6) 0.8379(6) 0.0176(15) Uani 1 1 d . . . . .
C222 C 0.7865(8) 0.4096(7) 0.9052(6) 0.0267(17) Uani 1 1 d . . . . .
H222 H 0.828153 0.471219 0.957975 0.032 Uiso 1 1 calc R U . . .
C223 C 0.8483(8) 0.3448(7) 0.8769(7) 0.0306(19) Uani 1 1 d . . . . .
H223 H 0.938662 0.358098 0.906782 0.037 Uiso 1 1 calc R U . . .
C224 C 0.7490(8) 0.2554(6) 0.7948(6) 0.0242(17) Uani 1 1 d . . . . .
H224 H 0.762575 0.200211 0.762988 0.029 Uiso 1 1 calc R U . . .
C225 C 0.6265(8) 0.2672(6) 0.7712(6) 0.0235(16) Uani 1 1 d . . . . .
H225 H 0.544779 0.220458 0.720771 0.028 Uiso 1 1 calc R U . . .
C311 C 0.5349(9) 0.0520(6) 0.3073(7) 0.0292(19) Uani 1 1 d . . . . .
H311 H 0.506875 0.025314 0.354265 0.035 Uiso 1 1 calc R U . . .
C312 C 0.4570(8) 0.0699(7) 0.2237(7) 0.036(2) Uani 1 1 d . . . . .
H312 H 0.366831 0.056723 0.203844 0.043 Uiso 1 1 calc R U . . .
C313 C 0.5364(9) 0.1116(6) 0.1729(6) 0.0305(19) Uani 1 1 d . . . . .
H313 H 0.508632 0.131797 0.114353 0.037 Uiso 1 1 calc R U . . .
C314 C 0.6636(8) 0.1172(6) 0.2260(6) 0.0242(17) Uani 1 1 d . . . . .
H314 H 0.736191 0.140963 0.208884 0.029 Uiso 1 1 calc R U . . .
C315 C 0.6638(9) 0.0806(6) 0.3102(7) 0.032(2) Uani 1 1 d . . . . .
H315 H 0.736372 0.076253 0.358974 0.039 Uiso 1 1 calc R U . . .
C321 C 0.7178(8) 0.3624(6) 0.2488(6) 0.0237(16) Uani 1 1 d . . . . .
H321 H 0.693640 0.334446 0.179266 0.028 Uiso 1 1 calc R U . . .
C322 C 0.8293(8) 0.3640(6) 0.3288(7) 0.0262(17) Uani 1 1 d . . . . .
H322 H 0.891151 0.337676 0.321798 0.031 Uiso 1 1 calc R U . . .
C323 C 0.8287(9) 0.4134(7) 0.4219(7) 0.035(2) Uani 1 1 d . . . . .
H323 H 0.891316 0.426451 0.487359 0.042 Uiso 1 1 calc R U . . .
C324 C 0.7168(9) 0.4390(6) 0.3975(7) 0.0295(19) Uani 1 1 d . . . . .
H324 H 0.691000 0.470502 0.444344 0.035 Uiso 1 1 calc R U . . .
C325 C 0.6503(8) 0.4092(6) 0.2907(6) 0.0254(17) Uani 1 1 d . . . . .
H325 H 0.574348 0.419083 0.254368 0.030 Uiso 1 1 calc R U . . .
C411 C 0.5060(8) 0.2495(6) 0.9711(6) 0.0231(16) Uani 1 1 d . . . . .
H411 H 0.592967 0.294246 0.987808 0.028 Uiso 1 1 calc R U . . .
C412 C 0.4373(8) 0.1535(6) 0.8957(6) 0.0220(16) Uani 1 1 d . . . . .
H412 H 0.470009 0.123709 0.853431 0.026 Uiso 1 1 calc R U . . .
C413 C 0.3094(8) 0.1103(6) 0.8957(6) 0.0231(16) Uani 1 1 d . . . . .
H413 H 0.242894 0.046995 0.852746 0.028 Uiso 1 1 calc R U . . .
C414 C 0.2993(8) 0.1784(6) 0.9709(6) 0.0239(17) Uani 1 1 d . . . . .
H414 H 0.225642 0.167526 0.987289 0.029 Uiso 1 1 calc R U . . .
C415 C 0.4208(8) 0.2672(7) 1.0180(6) 0.0273(18) Uani 1 1 d . . . . .
H415 H 0.440740 0.325431 1.069349 0.033 Uiso 1 1 calc R U . . .
C421 C 0.0946(7) 0.2760(6) 0.7473(6) 0.0189(15) Uani 1 1 d . . . . .
H421 H 0.034008 0.226233 0.685643 0.023 Uiso 1 1 calc R U . . .
C422 C 0.1907(7) 0.3708(6) 0.7578(6) 0.0228(16) Uani 1 1 d . . . . .
H422 H 0.206621 0.393899 0.705057 0.027 Uiso 1 1 calc R U . . .
C423 C 0.2594(7) 0.4251(6) 0.8650(6) 0.0215(16) Uani 1 1 d . . . . .
H423 H 0.327594 0.490401 0.894411 0.026 Uiso 1 1 calc R U . . .
C424 C 0.2056(8) 0.3622(6) 0.9175(6) 0.0242(17) Uani 1 1 d . . . . .
H424 H 0.231788 0.379135 0.988030 0.029 Uiso 1 1 calc R U . . .
C425 C 0.1048(7) 0.2685(6) 0.8456(6) 0.0205(15) Uani 1 1 d . . . . .
H425 H 0.054871 0.212647 0.860239 0.025 Uiso 1 1 calc R U . . .
Fe1 Fe 0.17650(10) 0.14876(8) 0.41963(8) 0.0161(2) Uani 1 1 d . . . . .
Fe2 Fe 0.76126(10) 0.38794(8) 0.75391(8) 0.0164(2) Uani 1 1 d . . . . .
O1 O 0.0239(6) 0.1475(5) 0.0197(5) 0.0381(15) Uani 1 1 d . . . . .
Se1 Se 0.40882(7) 0.27542(6) 0.32915(6) 0.0201(2) Uani 1 1 d . . . . .
Se2 Se 0.24221(7) 0.13045(5) 0.66608(5) 0.0178(2) Uani 1 1 d . . . . .
Se3 Se 0.72146(7) 0.22869(6) 0.52549(5) 0.0197(2) Uani 1 1 d . . . . .
Se4 Se 0.51801(7) 0.41968(5) 0.83569(6) 0.0179(2) Uani 1 1 d . . . . .
Zr1 Zr 0.62672(6) 0.24528(5) 0.33935(5) 0.01392(19) Uani 1 1 d . . . . .
Zr2 Zr 0.31706(6) 0.26961(5) 0.84018(5) 0.01372(19) Uani 1 1 d . . . . .



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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.425(11) . ?
C1 C2 1.497(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.497(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.531(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O1 1.421(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C111 C112 1.420(10) . ?
C111 C115 1.431(10) . ?
C111 Se1 1.918(7) . ?
C111 Fe1 2.044(7) . ?
C112 C113 1.427(11) . ?
C112 Fe1 2.046(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.409(12) . ?
C113 Fe1 2.035(7) . ?
C113 H113 0.9500 . ?
C114 C115 1.415(11) . ?
C114 Fe1 2.046(7) . ?
C114 H114 0.9500 . ?
C115 Fe1 2.045(8) . ?
C115 H115 0.9500 . ?
C121 C125 1.419(9) . ?
C121 C122 1.441(10) . ?
C121 Se2 1.907(7) . ?
C121 Fe1 2.042(7) . ?
C122 C123 1.434(10) . ?
C122 Fe1 2.044(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.419(11) . ?
C123 Fe1 2.054(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.417(11) . ?
C124 Fe1 2.032(7) . ?
C124 H124 0.9500 . ?
C125 Fe1 2.046(7) . ?
C125 H125 0.9500 . ?
C211 C212 1.414(10) . ?
C211 C215 1.430(10) . ?
C211 Se3 1.908(7) . ?
C211 Fe2 2.038(7) . ?
C212 C213 1.430(11) . ?
C212 Fe2 2.029(7) . ?
C212 H222 0.9500 . ?
C213 C214 1.433(12) . ?
C213 Fe2 2.045(8) . ?
C213 H223 0.9500 . ?
C214 C215 1.407(11) . ?
C214 Fe2 2.049(8) . ?
C214 H224 0.9500 . ?
C215 Fe2 2.044(7) . ?
C215 H225 0.9500 . ?
C221 C222 1.422(10) . ?
C221 C225 1.433(10) . ?
C221 Se4 1.921(7) . ?
C221 Fe2 2.041(7) . ?
C222 C223 1.421(11) . ?
C222 Fe2 2.070(8) . ?
C222 H212 0.9500 . ?
C223 C224 1.433(12) . ?
C223 Fe2 2.035(8) . ?
C223 H213 0.9500 . ?
C224 C225 1.412(11) . ?
C224 Fe2 2.055(7) . ?
C224 H214 0.9500 . ?
C225 Fe2 2.046(7) . ?
C225 H215 0.9500 . ?
C311 C312 1.370(12) . ?
C311 C315 1.399(12) . ?
C311 Zr1 2.532(7) . ?
C311 H311 0.9500 . ?
C312 C313 1.411(13) . ?
C312 Zr1 2.517(8) . ?
C312 H312 0.9500 . ?
C313 C314 1.387(11) . ?
C313 Zr1 2.478(8) . ?
C313 H313 0.9500 . ?
C314 C315 1.403(12) . ?
C314 Zr1 2.486(7) . ?
C314 H314 0.9500 . ?
C315 Zr1 2.515(7) . ?
C315 H315 0.9500 . ?
C321 C325 1.389(11) . ?
C321 C322 1.414(11) . ?
C321 Zr1 2.483(7) . ?
C321 H321 0.9500 . ?
C322 C323 1.417(12) . ?
C322 Zr1 2.494(8) . ?
C322 H322 0.9500 . ?
C323 C324 1.404(12) . ?
C323 Zr1 2.526(8) . ?
C323 H323 0.9500 . ?
C324 C325 1.402(12) . ?
C324 Zr1 2.516(8) . ?
C324 H324 0.9500 . ?
C325 Zr1 2.519(7) . ?
C325 H325 0.9500 . ?
C411 C412 1.402(11) . ?
C411 C415 1.423(11) . ?
C411 Zr2 2.512(7) . ?
C411 H411 0.9500 . ?
C412 C413 1.411(11) . ?
C412 Zr2 2.545(7) . ?
C412 H412 0.9500 . ?
C413 C414 1.398(11) . ?
C413 Zr2 2.525(7) . ?
C413 H413 0.9500 . ?
C414 C415 1.422(11) . ?
C414 Zr2 2.497(7) . ?
C414 H414 0.9500 . ?
C415 Zr2 2.471(7) . ?
C415 H415 0.9500 . ?
C421 C422 1.404(10) . ?
C421 C425 1.415(10) . ?
C421 Zr2 2.518(7) . ?
C421 H421 0.9500 . ?
C422 C423 1.433(11) . ?
C422 Zr2 2.528(7) . ?
C422 H422 0.9500 . ?
C423 C424 1.398(11) . ?
C423 Zr2 2.515(7) . ?
C423 H423 0.9500 . ?
C424 C425 1.419(11) . ?
C424 Zr2 2.485(7) . ?
C424 H424 0.9500 . ?
C425 Zr2 2.471(7) . ?
C425 H425 0.9500 . ?
Se1 Zr1 2.6434(11) . ?
Se2 Zr2 2.6284(15) . ?
Se3 Zr1 2.6396(12) . ?
Se4 Zr2 2.6521(14) . ?

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
O1 C1 C2 109.1(7) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 C1 102.7(7) . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C2 C3 C4 104.5(7) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
O1 C4 C3 104.0(7) . . ?
O1 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
O1 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C112 C111 C115 108.4(7) . . ?
C112 C111 Se1 126.0(5) . . ?
C115 C111 Se1 125.5(6) . . ?
C112 C111 Fe1 69.7(4) . . ?
C115 C111 Fe1 69.6(4) . . ?
Se1 C111 Fe1 124.0(4) . . ?
C111 C112 C113 106.8(7) . . ?
C111 C112 Fe1 69.6(4) . . ?
C113 C112 Fe1 69.1(4) . . ?
C111 C112 H112 126.6 . . ?
C113 C112 H112 126.6 . . ?
Fe1 C112 H112 126.2 . . ?
C114 C113 C112 109.1(7) . . ?
C114 C113 Fe1 70.2(4) . . ?
C112 C113 Fe1 69.9(4) . . ?
C114 C113 H113 125.5 . . ?
C112 C113 H113 125.5 . . ?
Fe1 C113 H113 126.0 . . ?
C113 C114 C115 107.9(7) . . ?
C113 C114 Fe1 69.4(4) . . ?
C115 C114 Fe1 69.8(4) . . ?
C113 C114 H114 126.0 . . ?
C115 C114 H114 126.0 . . ?
Fe1 C114 H114 126.4 . . ?
C114 C115 C111 107.8(7) . . ?
C114 C115 Fe1 69.8(4) . . ?
C111 C115 Fe1 69.5(4) . . ?
C114 C115 H115 126.1 . . ?
C111 C115 H115 126.1 . . ?
Fe1 C115 H115 126.2 . . ?
C125 C121 C122 108.0(6) . . ?
C125 C121 Se2 125.6(5) . . ?
C122 C121 Se2 126.2(5) . . ?
C125 C121 Fe1 69.8(4) . . ?
C122 C121 Fe1 69.4(4) . . ?
Se2 C121 Fe1 123.0(3) . . ?
C123 C122 C121 107.5(6) . . ?
C123 C122 Fe1 69.9(4) . . ?
C121 C122 Fe1 69.3(4) . . ?
C123 C122 H122 126.3 . . ?
C121 C122 H122 126.3 . . ?
Fe1 C122 H122 126.1 . . ?
C124 C123 C122 107.4(6) . . ?
C124 C123 Fe1 68.9(4) . . ?
C122 C123 Fe1 69.1(4) . . ?
C124 C123 H123 126.3 . . ?
C122 C123 H123 126.3 . . ?
Fe1 C123 H123 127.3 . . ?
C125 C124 C123 109.2(6) . . ?
C125 C124 Fe1 70.2(4) . . ?
C123 C124 Fe1 70.5(4) . . ?
C125 C124 H124 125.4 . . ?
C123 C124 H124 125.4 . . ?
Fe1 C124 H124 125.5 . . ?
C124 C125 C121 107.9(7) . . ?
C124 C125 Fe1 69.2(4) . . ?
C121 C125 Fe1 69.6(4) . . ?
C124 C125 H125 126.1 . . ?
C121 C125 H125 126.1 . . ?
Fe1 C125 H125 126.8 . . ?
C212 C211 C215 107.6(6) . . ?
C212 C211 Se3 126.0(6) . . ?
C215 C211 Se3 126.4(5) . . ?
C212 C211 Fe2 69.3(4) . . ?
C215 C211 Fe2 69.7(4) . . ?
Se3 C211 Fe2 124.5(4) . . ?
C211 C212 C213 108.7(7) . . ?
C211 C212 Fe2 70.0(4) . . ?
C213 C212 Fe2 70.0(4) . . ?
C211 C212 H222 125.7 . . ?
C213 C212 H222 125.7 . . ?
Fe2 C212 H222 125.9 . . ?
C212 C213 C214 106.9(7) . . ?
C212 C213 Fe2 68.9(4) . . ?
C214 C213 Fe2 69.7(4) . . ?
C212 C213 H223 126.5 . . ?
C214 C213 H223 126.5 . . ?
Fe2 C213 H223 126.5 . . ?
C215 C214 C213 108.4(7) . . ?
C215 C214 Fe2 69.7(4) . . ?
C213 C214 Fe2 69.3(4) . . ?
C215 C214 H224 125.8 . . ?
C213 C214 H224 125.8 . . ?
Fe2 C214 H224 126.7 . . ?
C214 C215 C211 108.4(7) . . ?
C214 C215 Fe2 70.1(4) . . ?
C211 C215 Fe2 69.3(4) . . ?
C214 C215 H225 125.8 . . ?
C211 C215 H225 125.8 . . ?
Fe2 C215 H225 126.4 . . ?
C222 C221 C225 107.9(6) . . ?
C222 C221 Se4 125.9(6) . . ?
C225 C221 Se4 126.2(5) . . ?
C222 C221 Fe2 70.8(4) . . ?
C225 C221 Fe2 69.7(4) . . ?
Se4 C221 Fe2 124.4(4) . . ?
C223 C222 C221 107.4(7) . . ?
C223 C222 Fe2 68.5(4) . . ?
C221 C222 Fe2 68.7(4) . . ?
C223 C222 H212 126.3 . . ?
C221 C222 H212 126.3 . . ?
Fe2 C222 H212 128.1 . . ?
C222 C223 C224 109.0(7) . . ?
C222 C223 Fe2 71.1(4) . . ?
C224 C223 Fe2 70.2(4) . . ?
C222 C223 H213 125.5 . . ?
C224 C223 H213 125.5 . . ?
Fe2 C223 H213 124.8 . . ?
C225 C224 C223 107.1(7) . . ?
C225 C224 Fe2 69.5(4) . . ?
C223 C224 Fe2 68.8(4) . . ?
C225 C224 H214 126.5 . . ?
C223 C224 H214 126.5 . . ?
Fe2 C224 H214 126.8 . . ?
C224 C225 C221 108.7(7) . . ?
C224 C225 Fe2 70.2(4) . . ?
C221 C225 Fe2 69.3(4) . . ?
C224 C225 H215 125.7 . . ?
C221 C225 H215 125.7 . . ?
Fe2 C225 H215 126.5 . . ?
C312 C311 C315 108.4(8) . . ?
C312 C311 Zr1 73.7(5) . . ?
C315 C311 Zr1 73.2(4) . . ?
C312 C311 H311 125.8 . . ?
C315 C311 H311 125.8 . . ?
Zr1 C311 H311 119.1 . . ?
C311 C312 C313 108.5(7) . . ?
C311 C312 Zr1 74.9(5) . . ?
C313 C312 Zr1 72.1(5) . . ?
C311 C312 H312 125.8 . . ?
C313 C312 H312 125.8 . . ?
Zr1 C312 H312 119.1 . . ?
C314 C313 C312 107.5(7) . . ?
C314 C313 Zr1 74.1(4) . . ?
C312 C313 Zr1 75.1(4) . . ?
C314 C313 H313 126.3 . . ?
C312 C313 H313 126.3 . . ?
Zr1 C313 H313 116.6 . . ?
C313 C314 C315 108.1(7) . . ?
C313 C314 Zr1 73.5(4) . . ?
C315 C314 Zr1 74.8(4) . . ?
C313 C314 H314 126.0 . . ?
C315 C314 H314 126.0 . . ?
Zr1 C314 H314 117.7 . . ?
C311 C315 C314 107.6(7) . . ?
C311 C315 Zr1 74.6(4) . . ?
C314 C315 Zr1 72.6(4) . . ?
C311 C315 H315 126.2 . . ?
C314 C315 H315 126.2 . . ?
Zr1 C315 H315 118.6 . . ?
C325 C321 C322 108.9(7) . . ?
C325 C321 Zr1 75.3(4) . . ?
C322 C321 Zr1 73.9(4) . . ?
C325 C321 H321 125.5 . . ?
C322 C321 H321 125.5 . . ?
Zr1 C321 H321 117.1 . . ?
C321 C322 C323 106.9(7) . . ?
C321 C322 Zr1 73.1(4) . . ?
C323 C322 Zr1 74.8(5) . . ?
C321 C322 H322 126.5 . . ?
C323 C322 H322 126.5 . . ?
Zr1 C322 H322 117.7 . . ?
C324 C323 C322 107.7(7) . . ?
C324 C323 Zr1 73.4(5) . . ?
C322 C323 Zr1 72.4(5) . . ?
C324 C323 H323 126.1 . . ?
C322 C323 H323 126.1 . . ?
Zr1 C323 H323 119.9 . . ?
C325 C324 C323 108.5(7) . . ?
C325 C324 Zr1 74.0(4) . . ?
C323 C324 Zr1 74.2(5) . . ?
C325 C324 H324 125.8 . . ?
C323 C324 H324 125.7 . . ?
Zr1 C324 H324 118.0 . . ?
C321 C325 C324 107.9(7) . . ?
C321 C325 Zr1 72.4(4) . . ?
C324 C325 Zr1 73.7(4) . . ?
C321 C325 H325 126.1 . . ?
C324 C325 H325 126.1 . . ?
Zr1 C325 H325 119.6 . . ?
C412 C411 C415 108.8(7) . . ?
C412 C411 Zr2 75.2(4) . . ?
C415 C411 Zr2 71.8(4) . . ?
C412 C411 H411 125.6 . . ?
C415 C411 H411 125.6 . . ?
Zr2 C411 H411 119.1 . . ?
C411 C412 C413 107.6(7) . . ?
C411 C412 Zr2 72.6(4) . . ?
C413 C412 Zr2 73.0(4) . . ?
C411 C412 H412 126.2 . . ?
C413 C412 H412 126.2 . . ?
Zr2 C412 H412 120.0 . . ?
C414 C413 C412 108.7(7) . . ?
C414 C413 Zr2 72.7(4) . . ?
C412 C413 Zr2 74.7(4) . . ?
C414 C413 H413 125.7 . . ?
C412 C413 H413 125.7 . . ?
Zr2 C413 H413 118.8 . . ?
C413 C414 C415 108.3(7) . . ?
C413 C414 Zr2 74.9(4) . . ?
C415 C414 Zr2 72.4(4) . . ?
C413 C414 H414 125.9 . . ?
C415 C414 H414 125.9 . . ?
Zr2 C414 H414 118.7 . . ?
C414 C415 C411 106.7(7) . . ?
C414 C415 Zr2 74.4(4) . . ?
C411 C415 Zr2 75.0(4) . . ?
C414 C415 H415 126.7 . . ?
C411 C415 H415 126.7 . . ?
Zr2 C415 H415 116.3 . . ?
C422 C421 C425 109.1(7) . . ?
C422 C421 Zr2 74.3(4) . . ?
C425 C421 Zr2 71.7(4) . . ?
C422 C421 H421 125.5 . . ?
C425 C421 H421 125.5 . . ?
Zr2 C421 H421 120.3 . . ?
C421 C422 C423 107.2(7) . . ?
C421 C422 Zr2 73.4(4) . . ?
C423 C422 Zr2 73.0(4) . . ?
C421 C422 H422 126.4 . . ?
C423 C422 H422 126.4 . . ?
Zr2 C422 H422 119.1 . . ?
C424 C423 C422 107.9(7) . . ?
C424 C423 Zr2 72.6(4) . . ?
C422 C423 Zr2 74.0(4) . . ?
C424 C423 H423 126.1 . . ?
C422 C423 H423 126.1 . . ?
Zr2 C423 H423 119.2 . . ?
C423 C424 C425 108.8(7) . . ?
C423 C424 Zr2 75.0(4) . . ?
C425 C424 Zr2 72.8(4) . . ?
C423 C424 H424 125.6 . . ?
C425 C424 H424 125.6 . . ?
Zr2 C424 H424 118.5 . . ?
C421 C425 C424 107.0(6) . . ?
C421 C425 Zr2 75.3(4) . . ?
C424 C425 Zr2 73.9(4) . . ?
C421 C425 H425 126.5 . . ?
C424 C425 H425 126.5 . . ?
Zr2 C425 H425 116.5 . . ?
C124 Fe1 C113 146.0(3) . . ?
C124 Fe1 C121 68.5(3) . . ?
C113 Fe1 C121 108.8(3) . . ?
C124 Fe1 C122 68.7(3) . . ?
C113 Fe1 C122 132.7(3) . . ?
C121 Fe1 C122 41.3(3) . . ?
C124 Fe1 C111 134.2(3) . . ?
C113 Fe1 C111 68.2(3) . . ?
C121 Fe1 C111 144.6(3) . . ?
C122 Fe1 C111 113.5(3) . . ?
C124 Fe1 C112 172.8(3) . . ?
C113 Fe1 C112 40.9(3) . . ?
C121 Fe1 C112 113.2(3) . . ?
C122 Fe1 C112 107.6(3) . . ?
C111 Fe1 C112 40.6(3) . . ?
C124 Fe1 C115 110.4(3) . . ?
C113 Fe1 C115 68.1(3) . . ?
C121 Fe1 C115 173.0(3) . . ?
C122 Fe1 C115 145.4(3) . . ?
C111 Fe1 C115 41.0(3) . . ?
C112 Fe1 C115 68.8(3) . . ?
C124 Fe1 C125 40.7(3) . . ?
C113 Fe1 C125 114.6(3) . . ?
C121 Fe1 C125 40.6(3) . . ?
C122 Fe1 C125 68.9(3) . . ?
C111 Fe1 C125 174.0(3) . . ?
C112 Fe1 C125 144.9(3) . . ?
C115 Fe1 C125 134.2(3) . . ?
C124 Fe1 C114 115.6(3) . . ?
C113 Fe1 C114 40.4(3) . . ?
C121 Fe1 C114 133.2(3) . . ?
C122 Fe1 C114 172.5(3) . . ?
C111 Fe1 C114 68.4(3) . . ?
C112 Fe1 C114 68.8(3) . . ?
C115 Fe1 C114 40.5(3) . . ?
C125 Fe1 C114 110.0(3) . . ?
C124 Fe1 C123 40.6(3) . . ?
C113 Fe1 C123 172.5(3) . . ?
C121 Fe1 C123 68.9(3) . . ?
C122 Fe1 C123 41.0(3) . . ?
C111 Fe1 C123 109.3(3) . . ?
C112 Fe1 C123 132.6(3) . . ?
C115 Fe1 C123 115.0(3) . . ?
C125 Fe1 C123 68.6(3) . . ?
C114 Fe1 C123 146.2(3) . . ?
C212 Fe2 C223 169.4(3) . . ?
C212 Fe2 C211 40.7(3) . . ?
C223 Fe2 C211 131.1(3) . . ?
C212 Fe2 C221 115.1(3) . . ?
C223 Fe2 C221 68.4(3) . . ?
C211 Fe2 C221 146.3(3) . . ?
C212 Fe2 C213 41.1(3) . . ?
C223 Fe2 C213 148.8(4) . . ?
C211 Fe2 C213 68.9(3) . . ?
C221 Fe2 C213 109.1(3) . . ?
C212 Fe2 C215 68.6(3) . . ?
C223 Fe2 C215 109.3(3) . . ?
C211 Fe2 C215 41.0(3) . . ?
C221 Fe2 C215 171.9(3) . . ?
C213 Fe2 C215 68.6(3) . . ?
C212 Fe2 C225 107.4(3) . . ?
C223 Fe2 C225 68.2(3) . . ?
C211 Fe2 C225 113.7(3) . . ?
C221 Fe2 C225 41.1(3) . . ?
C213 Fe2 C225 131.4(3) . . ?
C215 Fe2 C225 146.2(3) . . ?
C212 Fe2 C214 68.7(3) . . ?
C223 Fe2 C214 116.9(4) . . ?
C211 Fe2 C214 68.5(3) . . ?
C221 Fe2 C214 133.1(3) . . ?
C213 Fe2 C214 41.0(3) . . ?
C215 Fe2 C214 40.2(3) . . ?
C225 Fe2 C214 171.8(3) . . ?
C212 Fe2 C224 129.6(3) . . ?
C223 Fe2 C224 41.0(3) . . ?
C211 Fe2 C224 106.8(3) . . ?
C221 Fe2 C224 68.7(3) . . ?
C213 Fe2 C224 169.4(3) . . ?
C215 Fe2 C224 115.1(3) . . ?
C225 Fe2 C224 40.3(3) . . ?
C214 Fe2 C224 147.7(3) . . ?
C212 Fe2 C222 148.2(3) . . ?
C223 Fe2 C222 40.5(3) . . ?
C211 Fe2 C222 171.0(3) . . ?
C221 Fe2 C222 40.5(3) . . ?
C213 Fe2 C222 117.0(3) . . ?
C215 Fe2 C222 132.9(3) . . ?
C225 Fe2 C222 68.2(3) . . ?
C214 Fe2 C222 110.9(3) . . ?
C224 Fe2 C222 68.6(3) . . ?
C4 O1 C1 109.6(7) . . ?
C111 Se1 Zr1 105.1(2) . . ?
C121 Se2 Zr2 105.8(2) . . ?
C211 Se3 Zr1 103.3(2) . . ?
C221 Se4 Zr2 105.1(2) . . ?
C313 Zr1 C321 83.7(3) . . ?
C313 Zr1 C314 32.4(3) . . ?
C321 Zr1 C314 83.3(3) . . ?
C313 Zr1 C322 98.8(3) . . ?
C321 Zr1 C322 33.0(3) . . ?
C314 Zr1 C322 81.3(3) . . ?
C313 Zr1 C315 53.8(3) . . ?
C321 Zr1 C315 113.2(3) . . ?
C314 Zr1 C315 32.6(3) . . ?
C322 Zr1 C315 99.6(3) . . ?
C313 Zr1 C324 135.0(3) . . ?
C321 Zr1 C324 53.7(3) . . ?
C314 Zr1 C324 134.0(3) . . ?
C322 Zr1 C324 54.1(3) . . ?
C315 Zr1 C324 150.3(3) . . ?
C313 Zr1 C312 32.8(3) . . ?
C321 Zr1 C312 114.2(3) . . ?
C314 Zr1 C312 53.6(3) . . ?
C322 Zr1 C312 131.2(3) . . ?
C315 Zr1 C312 53.0(3) . . ?
C324 Zr1 C312 153.5(3) . . ?
C313 Zr1 C325 103.5(3) . . ?
C321 Zr1 C325 32.2(2) . . ?
C314 Zr1 C325 113.7(3) . . ?
C322 Zr1 C325 54.1(2) . . ?
C315 Zr1 C325 145.1(3) . . ?
C324 Zr1 C325 32.3(3) . . ?
C312 Zr1 C325 123.9(3) . . ?
C313 Zr1 C323 131.5(3) . . ?
C321 Zr1 C323 54.0(3) . . ?
C314 Zr1 C323 111.1(3) . . ?
C322 Zr1 C323 32.8(3) . . ?
C315 Zr1 C323 118.1(3) . . ?
C324 Zr1 C323 32.3(3) . . ?
C312 Zr1 C323 163.8(3) . . ?
C325 Zr1 C323 53.7(3) . . ?
C313 Zr1 C311 53.5(3) . . ?
C321 Zr1 C311 135.0(3) . . ?
C314 Zr1 C311 53.6(3) . . ?
C322 Zr1 C311 131.3(3) . . ?
C315 Zr1 C311 32.2(3) . . ?
C324 Zr1 C311 171.2(3) . . ?
C312 Zr1 C311 31.5(3) . . ?
C325 Zr1 C311 155.1(3) . . ?
C323 Zr1 C311 147.1(3) . . ?
C313 Zr1 Se3 128.53(19) . . ?
C321 Zr1 Se3 133.80(19) . . ?
C314 Zr1 Se3 106.86(19) . . ?
C322 Zr1 Se3 102.57(19) . . ?
C315 Zr1 Se3 76.7(2) . . ?
C324 Zr1 Se3 94.6(2) . . ?
C312 Zr1 Se3 107.3(2) . . ?
C325 Zr1 Se3 127.0(2) . . ?
C323 Zr1 Se3 81.0(2) . . ?
C311 Zr1 Se3 77.7(2) . . ?
C313 Zr1 Se1 99.8(2) . . ?
C321 Zr1 Se1 102.77(18) . . ?
C314 Zr1 Se1 131.69(19) . . ?
C322 Zr1 Se1 128.12(18) . . ?
C315 Zr1 Se1 130.2(2) . . ?
C324 Zr1 Se1 79.2(2) . . ?
C312 Zr1 Se1 81.56(19) . . ?
C325 Zr1 Se1 74.53(17) . . ?
C323 Zr1 Se1 110.7(2) . . ?
C311 Zr1 Se1 98.2(2) . . ?
Se3 Zr1 Se1 102.52(4) . . ?
C415 Zr2 C425 96.7(3) . . ?
C415 Zr2 C424 81.8(3) . . ?
C425 Zr2 C424 33.3(2) . . ?
C415 Zr2 C414 33.3(3) . . ?
C425 Zr2 C414 78.6(2) . . ?
C424 Zr2 C414 81.5(2) . . ?
C415 Zr2 C411 33.2(3) . . ?
C425 Zr2 C411 129.3(2) . . ?
C424 Zr2 C411 113.0(3) . . ?
C414 Zr2 C411 54.2(2) . . ?
C415 Zr2 C423 102.2(3) . . ?
C425 Zr2 C423 54.7(2) . . ?
C424 Zr2 C423 32.5(2) . . ?
C414 Zr2 C423 112.4(2) . . ?
C411 Zr2 C423 123.7(3) . . ?
C415 Zr2 C421 129.6(2) . . ?
C425 Zr2 C421 32.9(2) . . ?
C424 Zr2 C421 54.1(3) . . ?
C414 Zr2 C421 108.6(2) . . ?
C411 Zr2 C421 162.0(2) . . ?
C423 Zr2 C421 54.0(2) . . ?
C415 Zr2 C413 54.4(3) . . ?
C425 Zr2 C413 96.9(2) . . ?
C424 Zr2 C413 111.2(3) . . ?
C414 Zr2 C413 32.3(2) . . ?
C411 Zr2 C413 53.6(2) . . ?
C423 Zr2 C413 143.5(2) . . ?
C421 Zr2 C413 115.8(2) . . ?
C415 Zr2 C422 134.2(3) . . ?
C425 Zr2 C422 54.7(2) . . ?
C424 Zr2 C422 54.3(2) . . ?
C414 Zr2 C422 132.1(2) . . ?
C411 Zr2 C422 154.5(3) . . ?
C423 Zr2 C422 33.0(2) . . ?
C421 Zr2 C422 32.3(2) . . ?
C413 Zr2 C422 148.0(2) . . ?
C415 Zr2 C412 54.5(3) . . ?
C425 Zr2 C412 128.8(2) . . ?
C424 Zr2 C412 133.6(2) . . ?
C414 Zr2 C412 53.8(2) . . ?
C411 Zr2 C412 32.2(2) . . ?
C423 Zr2 C412 155.3(2) . . ?
C421 Zr2 C412 145.2(2) . . ?
C413 Zr2 C412 32.3(2) . . ?
C422 Zr2 C412 171.4(2) . . ?
C415 Zr2 Se2 130.0(2) . . ?
C425 Zr2 Se2 103.80(18) . . ?
C424 Zr2 Se2 134.93(19) . . ?
C414 Zr2 Se2 108.06(19) . . ?
C411 Zr2 Se2 107.46(18) . . ?
C423 Zr2 Se2 126.91(18) . . ?
C421 Zr2 Se2 81.67(18) . . ?
C413 Zr2 Se2 77.94(18) . . ?
C422 Zr2 Se2 93.94(18) . . ?
C412 Zr2 Se2 77.62(18) . . ?
C415 Zr2 Se4 99.5(2) . . ?
C425 Zr2 Se4 129.97(17) . . ?
C424 Zr2 Se4 103.75(19) . . ?
C414 Zr2 Se4 132.17(19) . . ?
C411 Zr2 Se4 81.39(18) . . ?
C423 Zr2 Se4 75.66(17) . . ?
C421 Zr2 Se4 112.66(16) . . ?
C413 Zr2 Se4 130.67(18) . . ?
C422 Zr2 Se4 81.06(17) . . ?
C412 Zr2 Se4 98.61(17) . . ?
Se2 Zr2 Se4 100.98(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
O1 C1 C2 C3 -16.0(12) . . . . ?
C1 C2 C3 C4 28.5(11) . . . . ?
C2 C3 C4 O1 -31.7(10) . . . . ?
C115 C111 C112 C113 0.3(8) . . . . ?
Se1 C111 C112 C113 177.3(5) . . . . ?
Fe1 C111 C112 C113 59.4(5) . . . . ?
C115 C111 C112 Fe1 -59.0(5) . . . . ?
Se1 C111 C112 Fe1 118.0(6) . . . . ?
C111 C112 C113 C114 -0.2(8) . . . . ?
Fe1 C112 C113 C114 59.4(5) . . . . ?
C111 C112 C113 Fe1 -59.7(5) . . . . ?
C112 C113 C114 C115 0.1(8) . . . . ?
Fe1 C113 C114 C115 59.3(5) . . . . ?
C112 C113 C114 Fe1 -59.3(5) . . . . ?
C113 C114 C115 C111 0.2(8) . . . . ?
Fe1 C114 C115 C111 59.3(5) . . . . ?
C113 C114 C115 Fe1 -59.1(5) . . . . ?
C112 C111 C115 C114 -0.3(9) . . . . ?
Se1 C111 C115 C114 -177.3(5) . . . . ?
Fe1 C111 C115 C114 -59.5(5) . . . . ?
C112 C111 C115 Fe1 59.2(5) . . . . ?
Se1 C111 C115 Fe1 -117.9(6) . . . . ?
C125 C121 C122 C123 0.4(8) . . . . ?
Se2 C121 C122 C123 176.2(5) . . . . ?
Fe1 C121 C122 C123 59.7(5) . . . . ?
C125 C121 C122 Fe1 -59.3(5) . . . . ?
Se2 C121 C122 Fe1 116.5(6) . . . . ?
C121 C122 C123 C124 -0.9(8) . . . . ?
Fe1 C122 C123 C124 58.4(5) . . . . ?
C121 C122 C123 Fe1 -59.3(5) . . . . ?
C122 C123 C124 C125 1.2(8) . . . . ?
Fe1 C123 C124 C125 59.7(5) . . . . ?
C122 C123 C124 Fe1 -58.6(5) . . . . ?
C123 C124 C125 C121 -1.0(8) . . . . ?
Fe1 C124 C125 C121 59.0(5) . . . . ?
C123 C124 C125 Fe1 -59.9(5) . . . . ?
C122 C121 C125 C124 0.4(8) . . . . ?
Se2 C121 C125 C124 -175.5(5) . . . . ?
Fe1 C121 C125 C124 -58.7(5) . . . . ?
C122 C121 C125 Fe1 59.1(5) . . . . ?
Se2 C121 C125 Fe1 -116.8(5) . . . . ?
C215 C211 C212 C213 0.1(8) . . . . ?
Se3 C211 C212 C213 177.9(5) . . . . ?
Fe2 C211 C212 C213 59.6(5) . . . . ?
C215 C211 C212 Fe2 -59.4(5) . . . . ?
Se3 C211 C212 Fe2 118.3(5) . . . . ?
C211 C212 C213 C214 0.0(8) . . . . ?
Fe2 C212 C213 C214 59.5(5) . . . . ?
C211 C212 C213 Fe2 -59.5(5) . . . . ?
C212 C213 C214 C215 -0.1(9) . . . . ?
Fe2 C213 C214 C215 58.9(6) . . . . ?
C212 C213 C214 Fe2 -59.0(5) . . . . ?
C213 C214 C215 C211 0.2(9) . . . . ?
Fe2 C214 C215 C211 58.9(5) . . . . ?
C213 C214 C215 Fe2 -58.7(5) . . . . ?
C212 C211 C215 C214 -0.2(8) . . . . ?
Se3 C211 C215 C214 -177.9(5) . . . . ?
Fe2 C211 C215 C214 -59.4(5) . . . . ?
C212 C211 C215 Fe2 59.2(5) . . . . ?
Se3 C211 C215 Fe2 -118.5(5) . . . . ?
C225 C221 C222 C223 2.4(8) . . . . ?
Se4 C221 C222 C223 -176.8(5) . . . . ?
Fe2 C221 C222 C223 -57.7(5) . . . . ?
C225 C221 C222 Fe2 60.1(5) . . . . ?
Se4 C221 C222 Fe2 -119.1(5) . . . . ?
C221 C222 C223 C224 -2.5(9) . . . . ?
Fe2 C222 C223 C224 -60.2(5) . . . . ?
C221 C222 C223 Fe2 57.8(5) . . . . ?
C222 C223 C224 C225 1.5(8) . . . . ?
Fe2 C223 C224 C225 -59.2(5) . . . . ?
C222 C223 C224 Fe2 60.8(5) . . . . ?
C223 C224 C225 C221 0.0(8) . . . . ?
Fe2 C224 C225 C221 -58.8(5) . . . . ?
C223 C224 C225 Fe2 58.7(5) . . . . ?
C222 C221 C225 C224 -1.5(8) . . . . ?
Se4 C221 C225 C224 177.7(5) . . . . ?
Fe2 C221 C225 C224 59.3(5) . . . . ?
C222 C221 C225 Fe2 -60.8(5) . . . . ?
Se4 C221 C225 Fe2 118.4(5) . . . . ?
C315 C311 C312 C313 -0.8(9) . . . . ?
Zr1 C311 C312 C313 64.7(6) . . . . ?
C315 C311 C312 Zr1 -65.5(5) . . . . ?
C311 C312 C313 C314 1.0(9) . . . . ?
Zr1 C312 C313 C314 67.6(5) . . . . ?
C311 C312 C313 Zr1 -66.6(6) . . . . ?
C312 C313 C314 C315 -0.9(9) . . . . ?
Zr1 C313 C314 C315 67.4(5) . . . . ?
C312 C313 C314 Zr1 -68.3(5) . . . . ?
C312 C311 C315 C314 0.2(9) . . . . ?
Zr1 C311 C315 C314 -65.6(5) . . . . ?
C312 C311 C315 Zr1 65.8(6) . . . . ?
C313 C314 C315 C311 0.4(9) . . . . ?
Zr1 C314 C315 C311 66.9(5) . . . . ?
C313 C314 C315 Zr1 -66.5(5) . . . . ?
C325 C321 C322 C323 0.1(9) . . . . ?
Zr1 C321 C322 C323 -67.8(5) . . . . ?
C325 C321 C322 Zr1 67.8(5) . . . . ?
C321 C322 C323 C324 1.1(9) . . . . ?
Zr1 C322 C323 C324 -65.5(5) . . . . ?
C321 C322 C323 Zr1 66.6(5) . . . . ?
C322 C323 C324 C325 -1.8(9) . . . . ?
Zr1 C323 C324 C325 -66.6(5) . . . . ?
C322 C323 C324 Zr1 64.7(6) . . . . ?
C322 C321 C325 C324 -1.2(9) . . . . ?
Zr1 C321 C325 C324 65.7(5) . . . . ?
C322 C321 C325 Zr1 -66.9(5) . . . . ?
C323 C324 C325 C321 1.9(9) . . . . ?
Zr1 C324 C325 C321 -64.9(5) . . . . ?
C323 C324 C325 Zr1 66.8(5) . . . . ?
C415 C411 C412 C413 -0.6(8) . . . . ?
Zr2 C411 C412 C413 -65.2(5) . . . . ?
C415 C411 C412 Zr2 64.5(5) . . . . ?
C411 C412 C413 C414 -0.5(8) . . . . ?
Zr2 C412 C413 C414 -65.3(5) . . . . ?
C411 C412 C413 Zr2 64.9(5) . . . . ?
C412 C413 C414 C415 1.3(8) . . . . ?
Zr2 C413 C414 C415 -65.2(5) . . . . ?
C412 C413 C414 Zr2 66.6(5) . . . . ?
C413 C414 C415 C411 -1.7(8) . . . . ?
Zr2 C414 C415 C411 -68.6(5) . . . . ?
C413 C414 C415 Zr2 66.9(5) . . . . ?
C412 C411 C415 C414 1.4(8) . . . . ?
Zr2 C411 C415 C414 68.2(5) . . . . ?
C412 C411 C415 Zr2 -66.8(5) . . . . ?
C425 C421 C422 C423 -1.9(8) . . . . ?
Zr2 C421 C422 C423 -65.7(5) . . . . ?
C425 C421 C422 Zr2 63.8(5) . . . . ?
C421 C422 C423 C424 0.8(8) . . . . ?
Zr2 C422 C423 C424 -65.2(5) . . . . ?
C421 C422 C423 Zr2 66.0(5) . . . . ?
C422 C423 C424 C425 0.6(8) . . . . ?
Zr2 C423 C424 C425 -65.5(5) . . . . ?
C422 C423 C424 Zr2 66.1(5) . . . . ?
C422 C421 C425 C424 2.3(8) . . . . ?
Zr2 C421 C425 C424 67.7(5) . . . . ?
C422 C421 C425 Zr2 -65.4(5) . . . . ?
C423 C424 C425 C421 -1.8(8) . . . . ?
Zr2 C424 C425 C421 -68.7(5) . . . . ?
C423 C424 C425 Zr2 66.9(5) . . . . ?
C3 C4 O1 C1 22.1(10) . . . . ?
C2 C1 O1 C4 -4.2(12) . . . . ?

_refine_diff_density_max         1.271
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.281








_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1810809'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
Bis(1,1'-ferrocenyldiselenolato)bis{bis(tert-butylcyclopentadienyl)hafnium}
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H68 Fe2 Hf2 Se4'
_chemical_formula_weight         1525.62

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 '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                   13.866(3)
_cell_length_b                   20.452(4)
_cell_length_c                   18.464(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.62(3)
_cell_angle_gamma                90
_cell_volume                     5235.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8550
_cell_measurement_theta_min      2.938
_cell_measurement_theta_max      26.000

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    7.312
_shelx_estimated_absorpt_T_min   0.296
_shelx_estimated_absorpt_T_max   0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2648
_exptl_absorpt_correction_T_max  0.8354
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34621
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10147
_reflns_number_gt                8528
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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)+(0.0779P)²+22.3057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00298(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10147
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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
C111 C 0.7359(6) 0.0694(4) 0.3937(4) 0.0226(17) Uani 1 1 d . . . . .
C112 C 0.7894(7) 0.0652(4) 0.4604(4) 0.0266(19) Uani 1 1 d . . . . .
H112 H 0.807729 0.100801 0.490557 0.032 Uiso 1 1 calc R U . . .
C113 C 0.8102(7) -0.0020(5) 0.4732(5) 0.032(2) Uani 1 1 d . . . . .
H113 H 0.844481 -0.019396 0.513667 0.039 Uiso 1 1 calc R U . . .
C114 C 0.7706(6) -0.0382(5) 0.4149(5) 0.029(2) Uani 1 1 d . . . . .
H114 H 0.773864 -0.084336 0.409513 0.035 Uiso 1 1 calc R U . . .
C115 C 0.7249(6) 0.0058(4) 0.3656(5) 0.0241(18) Uani 1 1 d . . . . .
H115 H 0.692872 -0.005734 0.321639 0.029 Uiso 1 1 calc R U . . .
C121 C 0.9603(6) -0.0216(4) 0.3100(5) 0.0257(18) Uani 1 1 d . . . . .
C122 C 0.9233(7) 0.0359(4) 0.2758(5) 0.031(2) Uani 1 1 d . . . . .
H122 H 0.887289 0.036914 0.231757 0.037 Uiso 1 1 calc R U . . .
C123 C 0.9488(8) 0.0909(5) 0.3181(6) 0.043(3) Uani 1 1 d . . . . .
H123 H 0.933129 0.135069 0.307426 0.052 Uiso 1 1 calc R U . . .
C124 C 1.0017(7) 0.0685(6) 0.3790(7) 0.049(3) Uani 1 1 d . . . . .
H124 H 1.028356 0.095160 0.416222 0.059 Uiso 1 1 calc R U . . .
C125 C 1.0084(7) -0.0005(5) 0.3751(6) 0.037(2) Uani 1 1 d . . . . .
H125 H 1.039346 -0.028027 0.409630 0.044 Uiso 1 1 calc R U . . .
C211 C 0.5670(6) 0.0547(4) 0.1650(5) 0.0244(18) Uani 1 1 d . . . . .
C212 C 0.6632(7) 0.0784(4) 0.1629(5) 0.0259(18) Uani 1 1 d . . . . .
H212 H 0.703871 0.085571 0.203849 0.031 Uiso 1 1 calc R U . . .
C213 C 0.6889(7) 0.0898(4) 0.0896(5) 0.032(2) Uani 1 1 d . . . . .
H213 H 0.749074 0.105937 0.073230 0.038 Uiso 1 1 calc R U . . .
C214 C 0.6090(8) 0.0729(5) 0.0455(5) 0.038(2) Uani 1 1 d . . . . .
H214 H 0.606209 0.075451 -0.005811 0.046 Uiso 1 1 calc R U . . .
C215 C 0.5324(6) 0.0511(4) 0.0915(4) 0.0250(18) Uani 1 1 d . . . . .
H215 H 0.470275 0.036824 0.076095 0.030 Uiso 1 1 calc R U . . .
C221 C 0.7761(7) -0.0616(4) 0.0935(4) 0.0254(18) Uani 1 1 d . . . . .
C222 C 0.7069(7) -0.0746(5) 0.0363(5) 0.034(2) Uani 1 1 d . . . . .
H222 H 0.717763 -0.068794 -0.014023 0.041 Uiso 1 1 calc R U . . .
C223 C 0.6202(7) -0.0975(4) 0.0674(5) 0.033(2) Uani 1 1 d . . . . .
H223 H 0.563442 -0.109850 0.041563 0.040 Uiso 1 1 calc R U . . .
C224 C 0.6326(7) -0.0987(4) 0.1439(5) 0.030(2) Uani 1 1 d . . . . .
H224 H 0.586030 -0.112164 0.178197 0.036 Uiso 1 1 calc R U . . .
C225 C 0.7273(7) -0.0761(4) 0.1599(5) 0.0284(19) Uani 1 1 d . . . . .
H225 H 0.754157 -0.071319 0.207132 0.034 Uiso 1 1 calc R U . . .
C311 C 0.4603(6) 0.1336(4) 0.4721(4) 0.0234(17) Uani 1 1 d . . . . .
C312 C 0.5286(7) 0.0831(4) 0.4618(5) 0.033(2) Uani 1 1 d . . . . .
H312 H 0.592719 0.083207 0.480488 0.039 Uiso 1 1 calc R U . . .
C313 C 0.4881(7) 0.0332(4) 0.4204(4) 0.029(2) Uani 1 1 d . . . . .
H313 H 0.519003 -0.006508 0.407531 0.034 Uiso 1 1 calc R U . . .
C314 C 0.3936(7) 0.0515(4) 0.4007(4) 0.0272(19) Uani 1 1 d . . . . .
H314 H 0.350085 0.026789 0.371581 0.033 Uiso 1 1 calc R U . . .
C315 C 0.3744(6) 0.1140(4) 0.4324(4) 0.0237(18) Uani 1 1 d . . . . .
H315 H 0.316104 0.138142 0.428259 0.028 Uiso 1 1 calc R U . . .
C316 C 0.4687(7) 0.1888(4) 0.5261(5) 0.030(2) Uani 1 1 d . . . . .
C317 C 0.3933(8) 0.2422(5) 0.5116(5) 0.037(2) Uani 1 1 d . . . . .
H31A H 0.407956 0.264529 0.466087 0.055 Uiso 1 1 calc R U . . .
H31B H 0.394609 0.273916 0.551442 0.055 Uiso 1 1 calc R U . . .
H31C H 0.329049 0.222381 0.508127 0.055 Uiso 1 1 calc R U . . .
C318 C 0.4482(8) 0.1589(4) 0.5994(5) 0.033(2) Uani 1 1 d . . . . .
H31D H 0.383183 0.140073 0.599051 0.050 Uiso 1 1 calc R U . . .
H31E H 0.452627 0.192780 0.636826 0.050 Uiso 1 1 calc R U . . .
H31F H 0.495520 0.124461 0.609824 0.050 Uiso 1 1 calc R U . . .
C319 C 0.5716(8) 0.2190(5) 0.5269(6) 0.043(3) Uani 1 1 d . . . . .
H31G H 0.619383 0.184316 0.534537 0.064 Uiso 1 1 calc R U . . .
H31H H 0.576763 0.251052 0.566184 0.064 Uiso 1 1 calc R U . . .
H31I H 0.583377 0.240628 0.480479 0.064 Uiso 1 1 calc R U . . .
C321 C 0.3785(6) 0.1885(4) 0.2541(4) 0.0230(17) Uani 1 1 d . . . . .
C322 C 0.3929(7) 0.2263(4) 0.3174(4) 0.0243(18) Uani 1 1 d . . . . .
H322 H 0.344840 0.236198 0.352052 0.029 Uiso 1 1 calc R U . . .
C323 C 0.4901(6) 0.2472(4) 0.3211(5) 0.0256(18) Uani 1 1 d . . . . .
H323 H 0.519115 0.272156 0.358919 0.031 Uiso 1 1 calc R U . . .
C324 C 0.5367(6) 0.2238(4) 0.2572(5) 0.029(2) Uani 1 1 d . . . . .
H324 H 0.601504 0.231939 0.243776 0.035 Uiso 1 1 calc R U . . .
C325 C 0.4690(6) 0.1869(4) 0.2184(4) 0.0252(18) Uani 1 1 d . . . . .
H325 H 0.481553 0.164042 0.174726 0.030 Uiso 1 1 calc R U . . .
C326 C 0.2816(7) 0.1662(5) 0.2229(5) 0.032(2) Uani 1 1 d . . . . .
C327 C 0.2159(7) 0.1380(5) 0.2809(6) 0.035(2) Uani 1 1 d . . . . .
H32A H 0.245874 0.098882 0.301950 0.053 Uiso 1 1 calc R U . . .
H32B H 0.153526 0.126418 0.259090 0.053 Uiso 1 1 calc R U . . .
H32C H 0.206292 0.170693 0.318995 0.053 Uiso 1 1 calc R U . . .
C328 C 0.2343(7) 0.2271(5) 0.1890(5) 0.035(2) Uani 1 1 d . . . . .
H32D H 0.168538 0.216504 0.173069 0.053 Uiso 1 1 calc R U . . .
H32E H 0.272036 0.241452 0.147298 0.053 Uiso 1 1 calc R U . . .
H32F H 0.232340 0.262286 0.225021 0.053 Uiso 1 1 calc R U . . .
C329 C 0.2922(8) 0.1160(5) 0.1622(6) 0.039(2) Uani 1 1 d . . . . .
H32G H 0.323714 0.076649 0.181326 0.059 Uiso 1 1 calc R U . . .
H32H H 0.331473 0.134610 0.123454 0.059 Uiso 1 1 calc R U . . .
H32I H 0.228330 0.104600 0.142820 0.059 Uiso 1 1 calc R U . . .
C411 C 1.1829(6) -0.0995(4) 0.1985(5) 0.0252(18) Uani 1 1 d . . . . .
C412 C 1.1356(6) -0.0376(4) 0.1949(5) 0.0266(18) Uani 1 1 d . . . . .
H412 H 1.118526 -0.011503 0.235290 0.032 Uiso 1 1 calc R U . . .
C413 C 1.1184(6) -0.0216(4) 0.1225(5) 0.028(2) Uani 1 1 d . . . . .
H413 H 1.089780 0.017638 0.105079 0.033 Uiso 1 1 calc R U . . .
C414 C 1.1512(6) -0.0740(4) 0.0800(5) 0.030(2) Uani 1 1 d . . . . .
H414 H 1.147717 -0.076516 0.028628 0.036 Uiso 1 1 calc R U . . .
C415 C 1.1900(6) -0.1223(4) 0.1266(5) 0.029(2) Uani 1 1 d . . . . .
H415 H 1.216344 -0.163025 0.112093 0.035 Uiso 1 1 calc R U . . .
C416 C 1.2313(7) -0.1320(4) 0.2627(5) 0.030(2) Uani 1 1 d . . . . .
C417 C 1.2057(7) -0.0973(5) 0.3343(5) 0.037(2) Uani 1 1 d . . . . .
H41A H 1.223980 -0.051109 0.331384 0.055 Uiso 1 1 calc R U . . .
H41B H 1.240758 -0.118081 0.374536 0.055 Uiso 1 1 calc R U . . .
H41C H 1.136178 -0.100780 0.342414 0.055 Uiso 1 1 calc R U . . .
C418 C 1.2060(6) -0.2040(4) 0.2700(5) 0.0265(18) Uani 1 1 d . . . . .
H41G H 1.136061 -0.208705 0.274901 0.040 Uiso 1 1 calc R U . . .
H41H H 1.238392 -0.222060 0.313000 0.040 Uiso 1 1 calc R U . . .
H41I H 1.227302 -0.227586 0.226853 0.040 Uiso 1 1 calc R U . . .
C419 C 1.3403(7) -0.1250(5) 0.2512(6) 0.038(2) Uani 1 1 d . . . . .
H41D H 1.357097 -0.142789 0.203641 0.057 Uiso 1 1 calc R U . . .
H41E H 1.375218 -0.149170 0.289096 0.057 Uiso 1 1 calc R U . . .
H41F H 1.358307 -0.078730 0.253416 0.057 Uiso 1 1 calc R U . . .
C421 C 0.9977(7) -0.2128(4) 0.0571(4) 0.0267(19) Uani 1 1 d . . . . .
C422 C 0.9052(7) -0.1909(4) 0.0719(5) 0.033(2) Uani 1 1 d . . . . .
H422 H 0.862512 -0.171180 0.037780 0.040 Uiso 1 1 calc R U . . .
C423 C 0.8847(6) -0.2024(4) 0.1449(5) 0.0258(18) Uani 1 1 d . . . . .
H423 H 0.825894 -0.192930 0.168673 0.031 Uiso 1 1 calc R U . . .
C424 C 0.9689(7) -0.2310(4) 0.1768(5) 0.0257(19) Uani 1 1 d . . . . .
H424 H 0.976633 -0.243495 0.226025 0.031 Uiso 1 1 calc R U . . .
C425 C 1.0380(6) -0.2373(4) 0.1227(5) 0.0246(18) Uani 1 1 d . . . . .
H425 H 1.100952 -0.254977 0.128745 0.030 Uiso 1 1 calc R U . . .
C426 C 1.0386(8) -0.2230(4) -0.0186(5) 0.033(2) Uani 1 1 d . . . . .
C427 C 1.0108(9) -0.1671(5) -0.0702(5) 0.041(2) Uani 1 1 d . . . . .
H42A H 0.940635 -0.161457 -0.070443 0.062 Uiso 1 1 calc R U . . .
H42B H 1.032305 -0.177629 -0.119221 0.062 Uiso 1 1 calc R U . . .
H42C H 1.041800 -0.126584 -0.053839 0.062 Uiso 1 1 calc R U . . .
C428 C 1.1487(8) -0.2338(5) -0.0180(5) 0.038(2) Uani 1 1 d . . . . .
H42D H 1.181184 -0.193163 -0.003621 0.058 Uiso 1 1 calc R U . . .
H42E H 1.169575 -0.246443 -0.066593 0.058 Uiso 1 1 calc R U . . .
H42F H 1.165343 -0.268489 0.016475 0.058 Uiso 1 1 calc R U . . .
C429 C 0.9918(10) -0.2868(5) -0.0471(6) 0.050(3) Uani 1 1 d . . . . .
H42G H 1.014912 -0.323878 -0.018039 0.075 Uiso 1 1 calc R U . . .
H42H H 1.009435 -0.293418 -0.097816 0.075 Uiso 1 1 calc R U . . .
H42I H 0.921537 -0.283607 -0.043418 0.075 Uiso 1 1 calc R U . . .
Fe1 Fe 0.86778(9) 0.02805(6) 0.37673(6) 0.0241(3) Uani 1 1 d . . . . .
Fe2 Fe 0.65262(9) -0.00615(6) 0.10467(6) 0.0234(3) Uani 1 1 d . . . . .
Se1 Se 0.68732(6) 0.14842(4) 0.35024(4) 0.0237(2) Uani 1 1 d . . . . .
Se2 Se 0.94262(6) -0.10925(4) 0.27820(4) 0.0234(2) Uani 1 1 d . . . . .
Se3 Se 0.50356(6) 0.02726(4) 0.25087(4) 0.0236(2) Uani 1 1 d . . . . .
Se4 Se 0.90338(6) -0.02942(4) 0.08336(5) 0.0253(2) Uani 1 1 d . . . . .
Hf1 Hf 0.49948(2) 0.12879(2) 0.33713(2) 0.01979(13) Uani 1 1 d . . . . .
Hf2 Hf 1.01272(2) -0.11796(2) 0.14636(2) 0.01956(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C111 C115 1.410(12) . ?
C111 C112 1.433(11) . ?
C111 Se1 1.923(8) . ?
C112 C113 1.424(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.412(13) . ?
C113 H113 0.9500 . ?
C114 C115 1.424(12) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C121 C122 1.426(13) . ?
C121 C125 1.435(12) . ?
C121 Se2 1.902(8) . ?
C122 C123 1.412(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.413(17) . ?
C123 H123 0.9500 . ?
C124 C125 1.414(15) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C211 C212 1.420(12) . ?
C211 C215 1.437(11) . ?
C211 Se3 1.906(9) . ?
C212 C213 1.422(13) . ?
C212 H212 0.9500 . ?
C213 C214 1.411(14) . ?
C213 H213 0.9500 . ?
C214 C215 1.437(14) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C221 C225 1.438(13) . ?
C221 C222 1.445(12) . ?
C221 Se4 1.894(9) . ?
C222 C223 1.418(15) . ?
C222 H222 0.9500 . ?
C223 C224 1.422(14) . ?
C223 H223 0.9500 . ?
C224 C225 1.419(13) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C311 C312 1.417(13) . ?
C311 C315 1.447(12) . ?
C311 C316 1.509(12) . ?
C312 C313 1.389(13) . ?
C312 H312 0.9500 . ?
C313 C314 1.407(13) . ?
C313 H313 0.9500 . ?
C314 C315 1.431(12) . ?
C314 H314 0.9500 . ?
C315 H315 0.9500 . ?
C316 C318 1.515(12) . ?
C316 C317 1.534(13) . ?
C316 C319 1.555(13) . ?
C317 H31A 0.9800 . ?
C317 H31B 0.9800 . ?
C317 H31C 0.9800 . ?
C318 H31D 0.9800 . ?
C318 H31E 0.9800 . ?
C318 H31F 0.9800 . ?
C319 H31G 0.9800 . ?
C319 H31H 0.9800 . ?
C319 H31I 0.9800 . ?
C321 C322 1.415(11) . ?
C321 C325 1.424(12) . ?
C321 C326 1.526(12) . ?
C322 C323 1.415(12) . ?
C322 H322 0.9500 . ?
C323 C324 1.433(13) . ?
C323 H323 0.9500 . ?
C324 C325 1.396(12) . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C326 C327 1.526(13) . ?
C326 C329 1.528(14) . ?
C326 C328 1.538(13) . ?
C327 H32A 0.9800 . ?
C327 H32B 0.9800 . ?
C327 H32C 0.9800 . ?
C328 H32D 0.9800 . ?
C328 H32E 0.9800 . ?
C328 H32F 0.9800 . ?
C329 H32G 0.9800 . ?
C329 H32H 0.9800 . ?
C329 H32I 0.9800 . ?
C411 C415 1.412(13) . ?
C411 C412 1.426(12) . ?
C411 C416 1.510(12) . ?
C412 C413 1.393(12) . ?
C412 H412 0.9500 . ?
C413 C414 1.407(13) . ?
C413 H413 0.9500 . ?
C414 C415 1.413(12) . ?
C414 H414 0.9500 . ?
C415 H415 0.9500 . ?
C416 C418 1.521(12) . ?
C416 C419 1.535(14) . ?
C416 C417 1.545(13) . ?
C417 H41A 0.9800 . ?
C417 H41B 0.9800 . ?
C417 H41C 0.9800 . ?
C418 H41G 0.9800 . ?
C418 H41H 0.9800 . ?
C418 H41I 0.9800 . ?
C419 H41D 0.9800 . ?
C419 H41E 0.9800 . ?
C419 H41F 0.9800 . ?
C421 C422 1.388(14) . ?
C421 C425 1.420(11) . ?
C421 C426 1.528(13) . ?
C422 C423 1.400(13) . ?
C422 H422 0.9500 . ?
C423 C424 1.427(12) . ?
C423 H423 0.9500 . ?
C424 C425 1.397(13) . ?
C424 H424 0.9500 . ?
C425 H425 0.9500 . ?
C426 C427 1.535(13) . ?
C426 C428 1.543(15) . ?
C426 C429 1.546(13) . ?
C427 H42A 0.9800 . ?
C427 H42B 0.9800 . ?
C427 H42C 0.9800 . ?
C428 H42D 0.9800 . ?
C428 H42E 0.9800 . ?
C428 H42F 0.9800 . ?
C429 H42G 0.9800 . ?
C429 H42H 0.9800 . ?
C429 H42I 0.9800 . ?
Se1 Hf1 2.6438(11) . ?
Se2 Hf2 2.6368(11) . ?
Se3 Hf1 2.6180(9) . ?
Se4 Hf2 2.6253(10) . ?

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
C115 C111 C112 108.3(7) . . ?
C115 C111 Se1 125.9(6) . . ?
C112 C111 Se1 125.8(6) . . ?
C113 C112 C111 107.7(7) . . ?
C113 C112 H112 126.2 . . ?
C111 C112 H112 126.2 . . ?
C114 C113 C112 107.6(8) . . ?
C114 C113 H113 126.2 . . ?
C112 C113 H113 126.2 . . ?
C113 C114 C115 108.9(8) . . ?
C113 C114 H114 125.6 . . ?
C115 C114 H114 125.6 . . ?
C111 C115 C114 107.6(7) . . ?
C111 C115 H115 126.2 . . ?
C114 C115 H115 126.2 . . ?
C122 C121 C125 106.6(8) . . ?
C122 C121 Se2 126.5(6) . . ?
C125 C121 Se2 126.8(7) . . ?
C123 C122 C121 109.0(9) . . ?
C123 C122 H122 125.5 . . ?
C121 C122 H122 125.5 . . ?
C122 C123 C124 107.8(9) . . ?
C122 C123 H123 126.1 . . ?
C124 C123 H123 126.1 . . ?
C125 C124 C123 108.5(9) . . ?
C125 C124 H124 125.8 . . ?
C123 C124 H124 125.8 . . ?
C124 C125 C121 108.2(9) . . ?
C124 C125 H125 125.9 . . ?
C121 C125 H125 125.9 . . ?
C212 C211 C215 107.2(8) . . ?
C212 C211 Se3 124.5(6) . . ?
C215 C211 Se3 128.1(7) . . ?
C211 C212 C213 109.1(8) . . ?
C211 C212 H212 125.4 . . ?
C213 C212 H212 125.4 . . ?
C214 C213 C212 107.8(9) . . ?
C214 C213 H213 126.1 . . ?
C212 C213 H213 126.1 . . ?
C213 C214 C215 108.4(8) . . ?
C213 C214 H214 125.8 . . ?
C215 C214 H214 125.8 . . ?
C211 C215 C214 107.5(8) . . ?
C211 C215 H215 126.3 . . ?
C214 C215 H215 126.3 . . ?
C225 C221 C222 105.7(8) . . ?
C225 C221 Se4 127.2(6) . . ?
C222 C221 Se4 127.1(7) . . ?
C223 C222 C221 108.9(8) . . ?
C223 C222 H222 125.5 . . ?
C221 C222 H222 125.5 . . ?
C222 C223 C224 108.3(8) . . ?
C222 C223 H223 125.8 . . ?
C224 C223 H223 125.8 . . ?
C225 C224 C223 107.6(9) . . ?
C225 C224 H224 126.2 . . ?
C223 C224 H224 126.2 . . ?
C224 C225 C221 109.5(8) . . ?
C224 C225 H225 125.2 . . ?
C221 C225 H225 125.2 . . ?
C312 C311 C315 106.1(8) . . ?
C312 C311 C316 125.9(8) . . ?
C315 C311 C316 126.8(8) . . ?
C313 C312 C311 110.0(8) . . ?
C313 C312 H312 125.0 . . ?
C311 C312 H312 125.0 . . ?
C312 C313 C314 108.5(8) . . ?
C312 C313 H313 125.8 . . ?
C314 C313 H313 125.8 . . ?
C313 C314 C315 108.0(8) . . ?
C313 C314 H314 126.0 . . ?
C315 C314 H314 126.0 . . ?
C314 C315 C311 107.4(8) . . ?
C314 C315 H315 126.3 . . ?
C311 C315 H315 126.3 . . ?
C311 C316 C318 106.0(7) . . ?
C311 C316 C317 111.7(8) . . ?
C318 C316 C317 108.0(8) . . ?
C311 C316 C319 111.6(8) . . ?
C318 C316 C319 109.4(8) . . ?
C317 C316 C319 110.0(8) . . ?
C316 C317 H31A 109.5 . . ?
C316 C317 H31B 109.5 . . ?
H31A C317 H31B 109.5 . . ?
C316 C317 H31C 109.5 . . ?
H31A C317 H31C 109.5 . . ?
H31B C317 H31C 109.5 . . ?
C316 C318 H31D 109.5 . . ?
C316 C318 H31E 109.5 . . ?
H31D C318 H31E 109.5 . . ?
C316 C318 H31F 109.5 . . ?
H31D C318 H31F 109.5 . . ?
H31E C318 H31F 109.5 . . ?
C316 C319 H31G 109.5 . . ?
C316 C319 H31H 109.5 . . ?
H31G C319 H31H 109.5 . . ?
C316 C319 H31I 109.5 . . ?
H31G C319 H31I 109.5 . . ?
H31H C319 H31I 109.5 . . ?
C322 C321 C325 106.1(7) . . ?
C322 C321 C326 126.2(8) . . ?
C325 C321 C326 126.6(7) . . ?
C321 C322 C323 109.3(8) . . ?
C321 C322 H322 125.3 . . ?
C323 C322 H322 125.3 . . ?
C322 C323 C324 107.3(7) . . ?
C322 C323 H323 126.4 . . ?
C324 C323 H323 126.4 . . ?
C325 C324 C323 107.3(8) . . ?
C325 C324 H324 126.4 . . ?
C323 C324 H324 126.4 . . ?
C324 C325 C321 109.9(8) . . ?
C324 C325 H325 125.0 . . ?
C321 C325 H325 125.0 . . ?
C321 C326 C327 112.2(7) . . ?
C321 C326 C329 112.7(8) . . ?
C327 C326 C329 108.9(8) . . ?
C321 C326 C328 106.3(8) . . ?
C327 C326 C328 109.7(8) . . ?
C329 C326 C328 106.9(8) . . ?
C326 C327 H32A 109.5 . . ?
C326 C327 H32B 109.5 . . ?
H32A C327 H32B 109.5 . . ?
C326 C327 H32C 109.5 . . ?
H32A C327 H32C 109.5 . . ?
H32B C327 H32C 109.5 . . ?
C326 C328 H32D 109.5 . . ?
C326 C328 H32E 109.5 . . ?
H32D C328 H32E 109.5 . . ?
C326 C328 H32F 109.5 . . ?
H32D C328 H32F 109.5 . . ?
H32E C328 H32F 109.5 . . ?
C326 C329 H32G 109.5 . . ?
C326 C329 H32H 109.5 . . ?
H32G C329 H32H 109.5 . . ?
C326 C329 H32I 109.5 . . ?
H32G C329 H32I 109.5 . . ?
H32H C329 H32I 109.5 . . ?
C415 C411 C412 106.6(7) . . ?
C415 C411 C416 123.9(8) . . ?
C412 C411 C416 128.9(8) . . ?
C413 C412 C411 109.1(8) . . ?
C413 C412 H412 125.4 . . ?
C411 C412 H412 125.4 . . ?
C412 C413 C414 107.7(7) . . ?
C412 C413 H413 126.2 . . ?
C414 C413 H413 126.2 . . ?
C413 C414 C415 108.4(8) . . ?
C413 C414 H414 125.8 . . ?
C415 C414 H414 125.8 . . ?
C411 C415 C414 108.2(8) . . ?
C411 C415 H415 125.9 . . ?
C414 C415 H415 125.9 . . ?
C411 C416 C418 113.3(7) . . ?
C411 C416 C419 106.3(8) . . ?
C418 C416 C419 109.3(8) . . ?
C411 C416 C417 111.4(7) . . ?
C418 C416 C417 108.2(8) . . ?
C419 C416 C417 108.2(8) . . ?
C416 C417 H41A 109.5 . . ?
C416 C417 H41B 109.5 . . ?
H41A C417 H41B 109.5 . . ?
C416 C417 H41C 109.5 . . ?
H41A C417 H41C 109.5 . . ?
H41B C417 H41C 109.5 . . ?
C416 C418 H41G 109.5 . . ?
C416 C418 H41H 109.5 . . ?
H41G C418 H41H 109.5 . . ?
C416 C418 H41I 109.5 . . ?
H41G C418 H41I 109.5 . . ?
H41H C418 H41I 109.5 . . ?
C416 C419 H41D 109.5 . . ?
C416 C419 H41E 109.5 . . ?
H41D C419 H41E 109.5 . . ?
C416 C419 H41F 109.5 . . ?
H41D C419 H41F 109.5 . . ?
H41E C419 H41F 109.5 . . ?
C422 C421 C425 107.6(8) . . ?
C422 C421 C426 125.2(8) . . ?
C425 C421 C426 125.8(8) . . ?
C421 C422 C423 109.5(8) . . ?
C421 C422 H422 125.3 . . ?
C423 C422 H422 125.3 . . ?
C422 C423 C424 106.9(8) . . ?
C422 C423 H423 126.5 . . ?
C424 C423 H423 126.5 . . ?
C425 C424 C423 107.9(7) . . ?
C425 C424 H424 126.0 . . ?
C423 C424 H424 126.0 . . ?
C424 C425 C421 108.1(8) . . ?
C424 C425 H425 126.0 . . ?
C421 C425 H425 126.0 . . ?
C421 C426 C427 111.9(8) . . ?
C421 C426 C428 113.0(8) . . ?
C427 C426 C428 110.6(9) . . ?
C421 C426 C429 105.6(8) . . ?
C427 C426 C429 108.5(8) . . ?
C428 C426 C429 107.1(9) . . ?
C426 C427 H42A 109.5 . . ?
C426 C427 H42B 109.5 . . ?
H42A C427 H42B 109.5 . . ?
C426 C427 H42C 109.5 . . ?
H42A C427 H42C 109.5 . . ?
H42B C427 H42C 109.5 . . ?
C426 C428 H42D 109.5 . . ?
C426 C428 H42E 109.5 . . ?
H42D C428 H42E 109.5 . . ?
C426 C428 H42F 109.5 . . ?
H42D C428 H42F 109.5 . . ?
H42E C428 H42F 109.5 . . ?
C426 C429 H42G 109.5 . . ?
C426 C429 H42H 109.5 . . ?
H42G C429 H42H 109.5 . . ?
C426 C429 H42I 109.5 . . ?
H42G C429 H42I 109.5 . . ?
H42H C429 H42I 109.5 . . ?
C111 Se1 Hf1 104.5(3) . . ?
C121 Se2 Hf2 107.5(3) . . ?
C211 Se3 Hf1 106.6(3) . . ?
C221 Se4 Hf2 104.5(2) . . ?
Se3 Hf1 Se1 98.53(3) . . ?
Se4 Hf2 Se2 98.37(3) . . ?

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
C115 C111 C112 C113 -0.6(10) . . . . ?
Se1 C111 C112 C113 179.2(7) . . . . ?
C111 C112 C113 C114 0.4(11) . . . . ?
C112 C113 C114 C115 -0.1(11) . . . . ?
C112 C111 C115 C114 0.6(10) . . . . ?
Se1 C111 C115 C114 -179.3(6) . . . . ?
C113 C114 C115 C111 -0.3(10) . . . . ?
C125 C121 C122 C123 0.7(11) . . . . ?
Se2 C121 C122 C123 177.3(7) . . . . ?
C121 C122 C123 C124 -0.1(12) . . . . ?
C122 C123 C124 C125 -0.6(12) . . . . ?
C123 C124 C125 C121 1.1(12) . . . . ?
C122 C121 C125 C124 -1.1(11) . . . . ?
Se2 C121 C125 C124 -177.7(7) . . . . ?
C215 C211 C212 C213 0.2(9) . . . . ?
Se3 C211 C212 C213 175.8(6) . . . . ?
C211 C212 C213 C214 -0.3(10) . . . . ?
C212 C213 C214 C215 0.3(10) . . . . ?
C212 C211 C215 C214 0.0(9) . . . . ?
Se3 C211 C215 C214 -175.4(6) . . . . ?
C213 C214 C215 C211 -0.2(10) . . . . ?
C225 C221 C222 C223 -1.2(10) . . . . ?
Se4 C221 C222 C223 -179.3(6) . . . . ?
C221 C222 C223 C224 0.5(10) . . . . ?
C222 C223 C224 C225 0.3(10) . . . . ?
C223 C224 C225 C221 -1.1(10) . . . . ?
C222 C221 C225 C224 1.4(10) . . . . ?
Se4 C221 C225 C224 179.6(6) . . . . ?
C315 C311 C312 C313 -1.9(10) . . . . ?
C316 C311 C312 C313 166.2(8) . . . . ?
C311 C312 C313 C314 2.1(10) . . . . ?
C312 C313 C314 C315 -1.3(9) . . . . ?
C313 C314 C315 C311 0.2(9) . . . . ?
C312 C311 C315 C314 1.0(9) . . . . ?
C316 C311 C315 C314 -167.0(8) . . . . ?
C312 C311 C316 C318 -74.7(11) . . . . ?
C315 C311 C316 C318 91.0(10) . . . . ?
C312 C311 C316 C317 167.9(9) . . . . ?
C315 C311 C316 C317 -26.4(12) . . . . ?
C312 C311 C316 C319 44.3(12) . . . . ?
C315 C311 C316 C319 -150.0(9) . . . . ?
C325 C321 C322 C323 -0.4(9) . . . . ?
C326 C321 C322 C323 -169.1(8) . . . . ?
C321 C322 C323 C324 2.1(9) . . . . ?
C322 C323 C324 C325 -2.9(9) . . . . ?
C323 C324 C325 C321 2.8(9) . . . . ?
C322 C321 C325 C324 -1.5(9) . . . . ?
C326 C321 C325 C324 167.1(8) . . . . ?
C322 C321 C326 C327 -46.2(12) . . . . ?
C325 C321 C326 C327 147.4(9) . . . . ?
C322 C321 C326 C329 -169.6(8) . . . . ?
C325 C321 C326 C329 24.0(13) . . . . ?
C322 C321 C326 C328 73.7(11) . . . . ?
C325 C321 C326 C328 -92.7(10) . . . . ?
C415 C411 C412 C413 -2.7(10) . . . . ?
C416 C411 C412 C413 168.3(9) . . . . ?
C411 C412 C413 C414 2.2(10) . . . . ?
C412 C413 C414 C415 -0.8(10) . . . . ?
C412 C411 C415 C414 2.2(10) . . . . ?
C416 C411 C415 C414 -169.4(8) . . . . ?
C413 C414 C415 C411 -0.9(10) . . . . ?
C415 C411 C416 C418 -54.9(12) . . . . ?
C412 C411 C416 C418 135.4(9) . . . . ?
C415 C411 C416 C419 65.1(11) . . . . ?
C412 C411 C416 C419 -104.6(11) . . . . ?
C415 C411 C416 C417 -177.2(8) . . . . ?
C412 C411 C416 C417 13.1(13) . . . . ?
C425 C421 C422 C423 -1.5(10) . . . . ?
C426 C421 C422 C423 165.7(8) . . . . ?
C421 C422 C423 C424 1.5(10) . . . . ?
C422 C423 C424 C425 -1.0(9) . . . . ?
C423 C424 C425 C421 0.1(9) . . . . ?
C422 C421 C425 C424 0.9(9) . . . . ?
C426 C421 C425 C424 -166.2(8) . . . . ?
C422 C421 C426 C427 42.5(13) . . . . ?
C425 C421 C426 C427 -152.6(9) . . . . ?
C422 C421 C426 C428 168.0(9) . . . . ?
C425 C421 C426 C428 -27.1(12) . . . . ?
C422 C421 C426 C429 -75.3(11) . . . . ?
C425 C421 C426 C429 89.6(11) . . . . ?
C225 C221 Se4 Hf2 59.1(8) . . . . ?
C222 C221 Se4 Hf2 -123.1(7) . . . . ?

_refine_diff_density_max         2.336
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.311




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: carbon disulfide'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_cmpd3
_database_code_depnum_ccdc_archive 'CCDC 1810811'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
Bis(1,1'-ferrocenyldiselenolato)bis{bis(cyclopentadienyl)hafnium}
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.91 H39.81 Cl3.81 Fe2 Hf2 Se4'
_chemical_formula_weight         1462.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   11.648(2)
_cell_length_b                   23.329(5)
_cell_length_c                   15.788(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.37(3)
_cell_angle_gamma                90
_cell_volume                     4277.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    8227
_cell_measurement_theta_min      3.3650
_cell_measurement_theta_max      73.4250

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    20.344
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71499
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.387
_diffrn_reflns_theta_max         73.730
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8598
_reflns_number_gt                8227
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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)+(0.0488P)²+17.4514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         8598
_refine_ls_number_parameters     496
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_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
Hf1 Hf 1.00873(2) 0.76382(2) 0.77524(2) 0.01074(6) Uani 1 1 d . . . . .
Hf2 Hf 0.46321(2) 0.46939(2) 0.74406(2) 0.01350(7) Uani 1 1 d . . . . .
Se1 Se 1.04462(4) 0.65375(2) 0.75643(3) 0.01767(11) Uani 1 1 d . . . . .
Se2 Se 0.58850(4) 0.50944(2) 0.62646(3) 0.01758(10) Uani 1 1 d . . . . .
Se3 Se 0.78459(4) 0.77030(2) 0.77470(3) 0.01720(10) Uani 1 1 d . . . . .
Se4 Se 0.52256(4) 0.53748(2) 0.87280(3) 0.01760(10) Uani 1 1 d . . . . .
Fe1 Fe 0.87632(6) 0.55435(3) 0.64168(4) 0.01263(14) Uani 1 1 d . . . . .
Fe2 Fe 0.59507(6) 0.68250(3) 0.87437(5) 0.01441(14) Uani 1 1 d . . . . .
Cl3 Cl 0.4107(2) 0.64160(10) 0.50307(13) 0.0726(6) Uani 1 1 d . . . . .
Cl4 Cl 0.37891(15) 0.75892(7) 0.56245(11) 0.0493(4) Uani 1 1 d . . . . .
C111 C 0.9625(4) 0.63032(18) 0.6522(3) 0.0179(9) Uani 1 1 d . . . . .
C112 C 1.0079(5) 0.5960(2) 0.5885(3) 0.0243(10) Uani 1 1 d . . . . .
H112 H 1.085345 0.583420 0.587426 0.029 Uiso 1 1 calc R U . . .
C113 C 0.9155(5) 0.5839(2) 0.5261(3) 0.0273(11) Uani 1 1 d . . . . .
H113 H 0.920640 0.561265 0.476517 0.033 Uiso 1 1 calc R U . . .
C114 C 0.8156(5) 0.6113(2) 0.5509(3) 0.0266(11) Uani 1 1 d . . . . .
H114 H 0.742028 0.610604 0.520537 0.032 Uiso 1 1 calc R U . . .
C115 C 0.8434(4) 0.64032(18) 0.6292(3) 0.0210(10) Uani 1 1 d . . . . .
H115 H 0.792154 0.662224 0.660288 0.025 Uiso 1 1 calc R U . . .
C121 C 0.7453(4) 0.49988(18) 0.6696(3) 0.0155(8) Uani 1 1 d . . . . .
C122 C 0.7979(4) 0.52489(19) 0.7455(3) 0.0181(9) Uani 1 1 d . . . . .
H122 H 0.760572 0.547544 0.785170 0.022 Uiso 1 1 calc R U . . .
C123 C 0.9174(4) 0.5096(2) 0.7509(3) 0.0214(10) Uani 1 1 d . . . . .
H123 H 0.973001 0.520060 0.795362 0.026 Uiso 1 1 calc R U . . .
C124 C 0.9389(4) 0.47602(19) 0.6787(3) 0.0225(10) Uani 1 1 d . . . . .
H124 H 1.010966 0.460321 0.666319 0.027 Uiso 1 1 calc R U . . .
C125 C 0.8323(4) 0.47013(17) 0.6279(3) 0.0189(9) Uani 1 1 d . . . . .
H125 H 0.821424 0.449978 0.575573 0.023 Uiso 1 1 calc R U . . .
C211 C 0.7442(4) 0.72834(18) 0.8721(3) 0.0154(8) Uani 1 1 d . . . . .
C212 C 0.7688(4) 0.6694(2) 0.8903(3) 0.0205(9) Uani 1 1 d . . . . .
H212 H 0.812264 0.644468 0.857517 0.025 Uiso 1 1 calc R U . . .
C213 C 0.7170(4) 0.6548(2) 0.9655(3) 0.0267(11) Uani 1 1 d . . . . .
H213 H 0.719509 0.618137 0.991832 0.032 Uiso 1 1 calc R U . . .
C214 C 0.6605(4) 0.7042(2) 0.9952(3) 0.0263(11) Uani 1 1 d . . . . .
H214 H 0.619279 0.706403 1.044754 0.032 Uiso 1 1 calc R U . . .
C215 C 0.6769(4) 0.7498(2) 0.9371(3) 0.0215(9) Uani 1 1 d . . . . .
H215 H 0.648160 0.787737 0.940970 0.026 Uiso 1 1 calc R U . . .
C221 C 0.4927(4) 0.61451(19) 0.8353(3) 0.0180(9) Uani 1 1 d . . . . .
C222 C 0.4283(4) 0.6558(2) 0.8789(3) 0.0213(9) Uani 1 1 d . . . . .
H222 H 0.389166 0.649171 0.928658 0.026 Uiso 1 1 calc R U . . .
C223 C 0.4335(4) 0.7087(2) 0.8341(4) 0.0276(11) Uani 1 1 d . . . . .
H223 H 0.398330 0.743722 0.848890 0.033 Uiso 1 1 calc R U . . .
C224 C 0.5003(4) 0.7001(2) 0.7636(3) 0.0262(11) Uani 1 1 d . . . . .
H224 H 0.517317 0.728303 0.723010 0.031 Uiso 1 1 calc R U . . .
C225 C 0.5373(4) 0.6422(2) 0.7643(3) 0.0196(9) Uani 1 1 d . . . . .
H225 H 0.583723 0.624906 0.724445 0.024 Uiso 1 1 calc R U . . .
C311 C 0.9926(4) 0.7854(2) 0.9282(3) 0.0196(9) Uani 1 1 d . . . . .
H311 H 0.919974 0.794715 0.948190 0.023 Uiso 1 1 calc R U . . .
C312 C 1.0702(4) 0.82418(19) 0.8965(3) 0.0219(10) Uani 1 1 d . . . . .
H312 H 1.058702 0.864312 0.890182 0.026 Uiso 1 1 calc R U . . .
C313 C 1.1683(4) 0.7935(2) 0.8755(3) 0.0222(10) Uani 1 1 d . . . . .
H313 H 1.234810 0.809316 0.853102 0.027 Uiso 1 1 calc R U . . .
C314 C 1.1502(4) 0.7355(2) 0.8938(3) 0.0208(10) Uani 1 1 d . . . . .
H314 H 1.202672 0.705130 0.886111 0.025 Uiso 1 1 calc R U . . .
C315 C 1.0410(4) 0.73003(19) 0.9254(3) 0.0191(9) Uani 1 1 d . . . . .
H315 H 1.006157 0.695351 0.941772 0.023 Uiso 1 1 calc R U . . .
C321 C 1.0613(4) 0.7648(2) 0.6268(3) 0.0224(10) Uani 1 1 d . . . . .
H321 H 1.082999 0.729821 0.601531 0.027 Uiso 1 1 calc R U . . .
C322 C 0.9507(5) 0.7870(2) 0.6236(3) 0.0279(11) Uani 1 1 d . . . . .
H322 H 0.883570 0.769831 0.596549 0.033 Uiso 1 1 calc R U . . .
C323 C 0.9558(6) 0.8396(2) 0.6676(4) 0.0369(14) Uani 1 1 d . . . . .
H323 H 0.892446 0.864281 0.674965 0.044 Uiso 1 1 calc R U . . .
C324 C 1.0701(6) 0.8493(2) 0.6985(4) 0.0340(13) Uani 1 1 d . . . . .
H324 H 1.097806 0.881642 0.730478 0.041 Uiso 1 1 calc R U . . .
C325 C 1.1366(4) 0.8026(2) 0.6737(3) 0.0247(10) Uani 1 1 d . . . . .
H325 H 1.216999 0.797458 0.686244 0.030 Uiso 1 1 calc R U . . .
C411 C 0.6233(4) 0.4130(2) 0.8184(4) 0.0270(11) Uani 1 1 d . . . . .
H411 H 0.692466 0.432101 0.837644 0.032 Uiso 1 1 calc R U . . .
C412 C 0.5264(5) 0.4048(2) 0.8656(3) 0.0275(11) Uani 1 1 d . . . . .
H412 H 0.518892 0.417011 0.922313 0.033 Uiso 1 1 calc R U . . .
C413 C 0.4436(5) 0.3755(2) 0.8138(4) 0.0275(11) Uani 1 1 d . . . . .
H413 H 0.369590 0.364465 0.829246 0.033 Uiso 1 1 calc R U . . .
C414 C 0.4876(5) 0.36513(19) 0.7353(3) 0.0271(11) Uani 1 1 d . . . . .
H414 H 0.448720 0.345931 0.688455 0.033 Uiso 1 1 calc R U . . .
C415 C 0.5995(5) 0.3880(2) 0.7379(4) 0.0278(11) Uani 1 1 d . . . . .
H415 H 0.649886 0.386843 0.693304 0.033 Uiso 1 1 calc R U . . .
C421 C 0.3273(4) 0.5353(2) 0.6628(5) 0.0392(16) Uani 1 1 d . . . . .
H421 H 0.356364 0.570237 0.642246 0.047 Uiso 1 1 calc R U . . .
C422 C 0.2838(5) 0.5279(2) 0.7403(4) 0.0370(14) Uani 1 1 d . . . . .
H422 H 0.276013 0.556672 0.782116 0.044 Uiso 1 1 calc R U . . .
C423 C 0.2530(4) 0.4700(3) 0.7466(4) 0.0320(12) Uani 1 1 d . . . . .
H423 H 0.221955 0.452536 0.794139 0.038 Uiso 1 1 calc R U . . .
C424 C 0.2757(4) 0.4422(2) 0.6705(4) 0.0289(11) Uani 1 1 d . . . . .
H424 H 0.261690 0.402952 0.657213 0.035 Uiso 1 1 calc R U . . .
C425 C 0.3222(4) 0.4826(3) 0.6183(4) 0.0326(12) Uani 1 1 d . . . . .
H425 H 0.346239 0.476137 0.562984 0.039 Uiso 1 1 calc R U . . .
Cl1A Cl 0.8408(5) 0.4032(3) 0.9894(4) 0.0467(7) Uani 0.404(9) 1 d D . P A 1
C1A C 0.7733(10) 0.4670(5) 1.0254(11) 0.0467(7) Uani 0.404(9) 1 d D . P A 1
H1AA H 0.716327 0.480577 0.980056 0.056 Uiso 0.404(9) 1 calc R U P A 1
H1BA H 0.730903 0.457389 1.075534 0.056 Uiso 0.404(9) 1 calc R U P A 1
Cl2A Cl 0.8719(8) 0.5241(3) 1.0533(7) 0.0467(7) Uani 0.404(9) 1 d D . P A 1
Cl1B Cl 0.8391(13) 0.4187(5) 1.0482(12) 0.0467(7) Uani 0.146(7) 1 d D . P B 2
C1B C 0.792(2) 0.4884(8) 1.011(3) 0.0467(7) Uani 0.146(7) 1 d D . P B 2
H1AB H 0.721119 0.498551 1.038915 0.056 Uiso 0.146(7) 1 calc R U P B 2
H1BB H 0.769845 0.485663 0.949106 0.056 Uiso 0.146(7) 1 calc R U P B 2
Cl2B Cl 0.8936(13) 0.5461(5) 1.0281(11) 0.0467(7) Uani 0.146(7) 1 d D . P B 2
Cl1C Cl 0.8201(7) 0.4116(3) 1.0154(7) 0.0467(7) Uani 0.355(9) 1 d D . P C 3
C1C C 0.8124(17) 0.4843(4) 0.9820(10) 0.0467(7) Uani 0.355(9) 1 d D . P C 3
H1AC H 0.843366 0.486968 0.925435 0.056 Uiso 0.355(9) 1 calc R U P C 3
H1BC H 0.730304 0.495638 0.975102 0.056 Uiso 0.355(9) 1 calc R U P C 3
Cl2C Cl 0.8869(9) 0.5342(4) 1.0507(9) 0.0467(7) Uani 0.355(9) 1 d D . P C 3
C2 C 0.3300(6) 0.6885(3) 0.5674(4) 0.0410(14) Uani 1 1 d . . . . .
H2A H 0.247473 0.687002 0.547313 0.049 Uiso 1 1 calc R U . . .
H2B H 0.337734 0.675215 0.627120 0.049 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
Hf1 C312 2.440(4) . ?
Hf1 C325 2.443(5) . ?
Hf1 C313 2.449(5) . ?
Hf1 C321 2.468(5) . ?
Hf1 C324 2.468(5) . ?
Hf1 C314 2.486(4) . ?
Hf1 C311 2.488(4) . ?
Hf1 C323 2.497(5) . ?
Hf1 C322 2.497(5) . ?
Hf1 C315 2.499(4) . ?
Hf1 Se3 2.6145(5) . ?
Hf1 Se1 2.6219(5) . ?
Hf2 C423 2.452(5) . ?
Hf2 C414 2.454(5) . ?
Hf2 C413 2.469(5) . ?
Hf2 C424 2.478(5) . ?
Hf2 C415 2.481(5) . ?
Hf2 C421 2.490(5) . ?
Hf2 C422 2.493(5) . ?
Hf2 C425 2.497(5) . ?
Hf2 C411 2.500(5) . ?
Hf2 C412 2.505(5) . ?
Hf2 Se2 2.6197(5) . ?
Hf2 Se4 2.6301(5) . ?
Se1 C111 1.918(4) . ?
Se2 C121 1.913(4) . ?
Se3 C211 1.912(5) . ?
Se4 C221 1.916(5) . ?
Fe1 C113 2.035(5) . ?
Fe1 C124 2.036(5) . ?
Fe1 C111 2.037(4) . ?
Fe1 C125 2.038(4) . ?
Fe1 C114 2.041(5) . ?
Fe1 C123 2.042(5) . ?
Fe1 C112 2.048(5) . ?
Fe1 C115 2.049(4) . ?
Fe1 C122 2.055(5) . ?
Fe1 C121 2.059(4) . ?
Fe2 C223 2.034(5) . ?
Fe2 C224 2.037(5) . ?
Fe2 C211 2.042(4) . ?
Fe2 C212 2.043(4) . ?
Fe2 C225 2.044(4) . ?
Fe2 C222 2.047(5) . ?
Fe2 C213 2.048(5) . ?
Fe2 C221 2.051(4) . ?
Fe2 C215 2.052(5) . ?
Fe2 C214 2.063(5) . ?
Cl3 C2 1.805(7) . ?
Cl4 C2 1.742(7) . ?
C111 C112 1.419(7) . ?
C111 C115 1.427(6) . ?
C112 C113 1.430(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.410(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.424(7) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C121 C122 1.429(6) . ?
C121 C125 1.430(6) . ?
C122 C123 1.433(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.420(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.432(7) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C211 C215 1.428(7) . ?
C211 C212 1.428(6) . ?
C212 C213 1.415(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.425(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.427(7) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C221 C225 1.426(7) . ?
C221 C222 1.429(6) . ?
C222 C223 1.427(7) . ?
C222 H222 0.9500 . ?
C223 C224 1.420(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.418(7) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C311 C312 1.398(7) . ?
C311 C315 1.412(6) . ?
C311 H311 0.9500 . ?
C312 C313 1.409(7) . ?
C312 H312 0.9500 . ?
C313 C314 1.403(7) . ?
C313 H313 0.9500 . ?
C314 C315 1.407(7) . ?
C314 H314 0.9500 . ?
C315 H315 0.9500 . ?
C321 C322 1.386(7) . ?
C321 C325 1.413(7) . ?
C321 H321 0.9500 . ?
C322 C323 1.409(8) . ?
C322 H322 0.9500 . ?
C323 C324 1.401(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.410(8) . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C411 C415 1.407(8) . ?
C411 C412 1.413(8) . ?
C411 H411 0.9500 . ?
C412 C413 1.394(7) . ?
C412 H412 0.9500 . ?
C413 C414 1.397(8) . ?
C413 H413 0.9500 . ?
C414 C415 1.407(7) . ?
C414 H414 0.9500 . ?
C415 H415 0.9500 . ?
C421 C422 1.371(10) . ?
C421 C425 1.413(9) . ?
C421 H421 0.9500 . ?
C422 C423 1.403(8) . ?
C422 H422 0.9500 . ?
C423 C424 1.408(8) . ?
C423 H423 0.9500 . ?
C424 C425 1.389(8) . ?
C424 H424 0.9500 . ?
C425 H425 0.9500 . ?
Cl1A C1A 1.796(9) . ?
C1A Cl2A 1.792(9) . ?
C1A H1AA 0.9900 . ?
C1A H1BA 0.9900 . ?
Cl1B C1B 1.802(10) . ?
C1B Cl2B 1.803(10) . ?
C1B H1AB 0.9900 . ?
C1B H1BB 0.9900 . ?
Cl1C C1C 1.777(9) . ?
C1C Cl2C 1.772(9) . ?
C1C H1AC 0.9900 . ?
C1C H1BC 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C312 Hf1 C325 98.29(17) . . ?
C312 Hf1 C313 33.50(17) . . ?
C325 Hf1 C313 81.30(17) . . ?
C312 Hf1 C321 131.38(17) . . ?
C325 Hf1 C321 33.44(16) . . ?
C313 Hf1 C321 112.37(17) . . ?
C312 Hf1 C324 80.80(17) . . ?
C325 Hf1 C324 33.38(18) . . ?
C313 Hf1 C324 81.64(19) . . ?
C321 Hf1 C324 54.85(17) . . ?
C312 Hf1 C314 54.87(15) . . ?
C325 Hf1 C314 100.95(17) . . ?
C313 Hf1 C314 33.02(16) . . ?
C321 Hf1 C314 121.27(17) . . ?
C324 Hf1 C314 112.58(19) . . ?
C312 Hf1 C311 32.94(16) . . ?
C325 Hf1 C311 131.06(16) . . ?
C313 Hf1 C311 54.88(16) . . ?
C321 Hf1 C311 164.32(16) . . ?
C324 Hf1 C311 111.03(17) . . ?
C314 Hf1 C311 54.41(16) . . ?
C312 Hf1 C323 99.68(19) . . ?
C325 Hf1 C323 54.73(19) . . ?
C313 Hf1 C323 112.1(2) . . ?
C321 Hf1 C323 54.07(17) . . ?
C324 Hf1 C323 32.8(2) . . ?
C314 Hf1 C323 144.6(2) . . ?
C311 Hf1 C323 118.97(18) . . ?
C312 Hf1 C322 132.02(17) . . ?
C325 Hf1 C322 54.88(17) . . ?
C313 Hf1 C322 134.07(17) . . ?
C321 Hf1 C322 32.41(17) . . ?
C324 Hf1 C322 54.67(19) . . ?
C314 Hf1 C322 153.45(17) . . ?
C311 Hf1 C322 148.42(17) . . ?
C323 Hf1 C322 32.8(2) . . ?
C312 Hf1 C315 54.82(15) . . ?
C325 Hf1 C315 133.15(17) . . ?
C313 Hf1 C315 54.83(16) . . ?
C321 Hf1 C315 150.87(16) . . ?
C324 Hf1 C315 133.82(18) . . ?
C314 Hf1 C315 32.78(17) . . ?
C311 Hf1 C315 32.89(15) . . ?
C323 Hf1 C315 151.70(17) . . ?
C322 Hf1 C315 171.08(17) . . ?
C312 Hf1 Se3 101.68(12) . . ?
C325 Hf1 Se3 129.42(13) . . ?
C313 Hf1 Se3 133.98(12) . . ?
C321 Hf1 Se3 108.45(12) . . ?
C324 Hf1 Se3 106.15(16) . . ?
C314 Hf1 Se3 128.47(12) . . ?
C311 Hf1 Se3 80.92(11) . . ?
C323 Hf1 Se3 76.24(15) . . ?
C322 Hf1 Se3 77.71(12) . . ?
C315 Hf1 Se3 95.70(12) . . ?
C312 Hf1 Se1 127.91(11) . . ?
C325 Hf1 Se1 100.24(13) . . ?
C313 Hf1 Se1 103.35(12) . . ?
C321 Hf1 Se1 81.25(11) . . ?
C324 Hf1 Se1 132.95(13) . . ?
C314 Hf1 Se1 73.92(11) . . ?
C311 Hf1 Se1 109.44(11) . . ?
C323 Hf1 Se1 130.49(15) . . ?
C322 Hf1 Se1 97.88(13) . . ?
C315 Hf1 Se1 77.57(10) . . ?
Se3 Hf1 Se1 102.947(16) . . ?
C423 Hf2 C414 97.30(19) . . ?
C423 Hf2 C413 82.64(19) . . ?
C414 Hf2 C413 32.96(19) . . ?
C423 Hf2 C424 33.20(19) . . ?
C414 Hf2 C424 79.72(17) . . ?
C413 Hf2 C424 82.75(17) . . ?
C423 Hf2 C415 130.40(19) . . ?
C414 Hf2 C415 33.11(17) . . ?
C413 Hf2 C415 54.57(18) . . ?
C424 Hf2 C415 109.24(18) . . ?
C423 Hf2 C421 53.72(19) . . ?
C414 Hf2 C421 130.88(19) . . ?
C413 Hf2 C421 134.44(18) . . ?
C424 Hf2 C421 54.10(18) . . ?
C415 Hf2 C421 146.6(2) . . ?
C423 Hf2 C422 32.9(2) . . ?
C414 Hf2 C422 129.94(19) . . ?
C413 Hf2 C422 113.0(2) . . ?
C424 Hf2 C422 54.67(18) . . ?
C415 Hf2 C422 162.88(18) . . ?
C421 Hf2 C422 31.9(2) . . ?
C423 Hf2 C425 54.20(19) . . ?
C414 Hf2 C425 98.63(19) . . ?
C413 Hf2 C425 112.75(19) . . ?
C424 Hf2 C425 32.44(19) . . ?
C415 Hf2 C425 116.6(2) . . ?
C421 Hf2 C425 32.9(2) . . ?
C422 Hf2 C425 54.1(2) . . ?
C423 Hf2 C411 134.89(19) . . ?
C414 Hf2 C411 54.51(16) . . ?
C413 Hf2 C411 54.21(17) . . ?
C424 Hf2 C411 133.22(17) . . ?
C415 Hf2 C411 32.81(18) . . ?
C421 Hf2 C411 171.24(18) . . ?
C422 Hf2 C411 153.3(2) . . ?
C425 Hf2 C411 149.32(19) . . ?
C423 Hf2 C412 103.10(19) . . ?
C414 Hf2 C412 54.44(17) . . ?
C413 Hf2 C412 32.55(17) . . ?
C424 Hf2 C412 113.70(18) . . ?
C415 Hf2 C412 54.47(18) . . ?
C421 Hf2 C412 154.6(2) . . ?
C422 Hf2 C412 123.0(2) . . ?
C425 Hf2 C412 145.09(18) . . ?
C411 Hf2 C412 32.78(19) . . ?
C423 Hf2 Se2 128.33(14) . . ?
C414 Hf2 Se2 103.91(14) . . ?
C413 Hf2 Se2 135.03(14) . . ?
C424 Hf2 Se2 106.14(14) . . ?
C415 Hf2 Se2 81.49(13) . . ?
C421 Hf2 Se2 77.38(16) . . ?
C422 Hf2 Se2 107.41(17) . . ?
C425 Hf2 Se2 76.15(13) . . ?
C411 Hf2 Se2 94.84(13) . . ?
C412 Hf2 Se2 127.61(13) . . ?
C423 Hf2 Se4 100.83(14) . . ?
C414 Hf2 Se4 128.11(12) . . ?
C413 Hf2 Se4 102.65(13) . . ?
C424 Hf2 Se4 133.44(13) . . ?
C415 Hf2 Se4 111.17(13) . . ?
C421 Hf2 Se4 98.31(16) . . ?
C422 Hf2 Se4 81.83(14) . . ?
C425 Hf2 Se4 131.12(15) . . ?
C411 Hf2 Se4 79.18(12) . . ?
C412 Hf2 Se4 74.15(12) . . ?
Se2 Hf2 Se4 101.800(16) . . ?
C111 Se1 Hf1 107.63(13) . . ?
C121 Se2 Hf2 105.94(13) . . ?
C211 Se3 Hf1 105.95(13) . . ?
C221 Se4 Hf2 107.28(13) . . ?
C113 Fe1 C124 117.5(2) . . ?
C113 Fe1 C111 68.64(18) . . ?
C124 Fe1 C111 126.42(19) . . ?
C113 Fe1 C125 107.6(2) . . ?
C124 Fe1 C125 41.15(19) . . ?
C111 Fe1 C125 164.93(19) . . ?
C113 Fe1 C114 40.5(2) . . ?
C124 Fe1 C114 152.0(2) . . ?
C111 Fe1 C114 68.48(18) . . ?
C125 Fe1 C114 118.82(19) . . ?
C113 Fe1 C123 151.2(2) . . ?
C124 Fe1 C123 40.8(2) . . ?
C111 Fe1 C123 107.08(18) . . ?
C125 Fe1 C123 68.76(19) . . ?
C114 Fe1 C123 166.6(2) . . ?
C113 Fe1 C112 41.0(2) . . ?
C124 Fe1 C112 106.3(2) . . ?
C111 Fe1 C112 40.65(19) . . ?
C125 Fe1 C112 127.1(2) . . ?
C114 Fe1 C112 68.5(2) . . ?
C123 Fe1 C112 117.0(2) . . ?
C113 Fe1 C115 68.6(2) . . ?
C124 Fe1 C115 165.11(19) . . ?
C111 Fe1 C115 40.88(18) . . ?
C125 Fe1 C115 152.85(19) . . ?
C114 Fe1 C115 40.76(19) . . ?
C123 Fe1 C115 127.8(2) . . ?
C112 Fe1 C115 68.7(2) . . ?
C113 Fe1 C122 166.6(2) . . ?
C124 Fe1 C122 69.0(2) . . ?
C111 Fe1 C122 118.16(18) . . ?
C125 Fe1 C122 68.87(19) . . ?
C114 Fe1 C122 128.8(2) . . ?
C123 Fe1 C122 40.96(18) . . ?
C112 Fe1 C122 151.38(19) . . ?
C115 Fe1 C122 108.2(2) . . ?
C113 Fe1 C121 128.42(19) . . ?
C124 Fe1 C121 68.88(18) . . ?
C111 Fe1 C121 152.62(19) . . ?
C125 Fe1 C121 40.85(18) . . ?
C114 Fe1 C121 109.21(19) . . ?
C123 Fe1 C121 68.50(18) . . ?
C112 Fe1 C121 166.03(19) . . ?
C115 Fe1 C121 119.22(19) . . ?
C122 Fe1 C121 40.65(17) . . ?
C223 Fe2 C224 40.8(2) . . ?
C223 Fe2 C211 127.21(19) . . ?
C224 Fe2 C211 106.59(19) . . ?
C223 Fe2 C212 165.3(2) . . ?
C224 Fe2 C212 127.0(2) . . ?
C211 Fe2 C212 40.94(17) . . ?
C223 Fe2 C225 68.7(2) . . ?
C224 Fe2 C225 40.66(19) . . ?
C211 Fe2 C225 116.83(19) . . ?
C212 Fe2 C225 107.1(2) . . ?
C223 Fe2 C222 40.9(2) . . ?
C224 Fe2 C222 68.8(2) . . ?
C211 Fe2 C222 166.12(18) . . ?
C212 Fe2 C222 152.15(19) . . ?
C225 Fe2 C222 68.8(2) . . ?
C223 Fe2 C213 152.9(2) . . ?
C224 Fe2 C213 165.5(2) . . ?
C211 Fe2 C213 68.43(18) . . ?
C212 Fe2 C213 40.5(2) . . ?
C225 Fe2 C213 128.2(2) . . ?
C222 Fe2 C213 119.2(2) . . ?
C223 Fe2 C221 68.65(19) . . ?
C224 Fe2 C221 68.49(19) . . ?
C211 Fe2 C221 151.13(19) . . ?
C212 Fe2 C221 117.99(19) . . ?
C225 Fe2 C221 40.77(19) . . ?
C222 Fe2 C221 40.82(18) . . ?
C213 Fe2 C221 108.86(19) . . ?
C223 Fe2 C215 107.8(2) . . ?
C224 Fe2 C215 117.5(2) . . ?
C211 Fe2 C215 40.82(19) . . ?
C212 Fe2 C215 68.63(19) . . ?
C225 Fe2 C215 150.8(2) . . ?
C222 Fe2 C215 128.6(2) . . ?
C213 Fe2 C215 68.3(2) . . ?
C221 Fe2 C215 167.1(2) . . ?
C223 Fe2 C214 118.9(2) . . ?
C224 Fe2 C214 151.9(2) . . ?
C211 Fe2 C214 68.45(19) . . ?
C212 Fe2 C214 68.3(2) . . ?
C225 Fe2 C214 166.8(2) . . ?
C222 Fe2 C214 109.1(2) . . ?
C213 Fe2 C214 40.6(2) . . ?
C221 Fe2 C214 129.3(2) . . ?
C215 Fe2 C214 40.6(2) . . ?
C112 C111 C115 108.6(4) . . ?
C112 C111 Se1 125.5(4) . . ?
C115 C111 Se1 125.7(4) . . ?
C112 C111 Fe1 70.1(3) . . ?
C115 C111 Fe1 70.0(2) . . ?
Se1 C111 Fe1 121.9(2) . . ?
C111 C112 C113 107.4(5) . . ?
C111 C112 Fe1 69.3(3) . . ?
C113 C112 Fe1 69.0(3) . . ?
C111 C112 H112 126.3 . . ?
C113 C112 H112 126.3 . . ?
Fe1 C112 H112 127.0 . . ?
C114 C113 C112 108.2(4) . . ?
C114 C113 Fe1 70.0(3) . . ?
C112 C113 Fe1 70.0(3) . . ?
C114 C113 H113 125.9 . . ?
C112 C113 H113 125.9 . . ?
Fe1 C113 H113 125.7 . . ?
C113 C114 C115 108.6(4) . . ?
C113 C114 Fe1 69.5(3) . . ?
C115 C114 Fe1 69.9(3) . . ?
C113 C114 H114 125.7 . . ?
C115 C114 H114 125.7 . . ?
Fe1 C114 H114 126.4 . . ?
C114 C115 C111 107.2(4) . . ?
C114 C115 Fe1 69.3(3) . . ?
C111 C115 Fe1 69.1(2) . . ?
C114 C115 H115 126.4 . . ?
C111 C115 H115 126.4 . . ?
Fe1 C115 H115 126.7 . . ?
C122 C121 C125 108.1(4) . . ?
C122 C121 Se2 126.0(3) . . ?
C125 C121 Se2 125.7(3) . . ?
C122 C121 Fe1 69.5(2) . . ?
C125 C121 Fe1 68.8(2) . . ?
Se2 C121 Fe1 123.7(2) . . ?
C121 C122 C123 107.5(4) . . ?
C121 C122 Fe1 69.9(3) . . ?
C123 C122 Fe1 69.0(3) . . ?
C121 C122 H122 126.2 . . ?
C123 C122 H122 126.2 . . ?
Fe1 C122 H122 126.4 . . ?
C124 C123 C122 108.6(4) . . ?
C124 C123 Fe1 69.4(3) . . ?
C122 C123 Fe1 70.0(3) . . ?
C124 C123 H123 125.7 . . ?
C122 C123 H123 125.7 . . ?
Fe1 C123 H123 126.5 . . ?
C123 C124 C125 107.7(4) . . ?
C123 C124 Fe1 69.8(3) . . ?
C125 C124 Fe1 69.5(2) . . ?
C123 C124 H124 126.1 . . ?
C125 C124 H124 126.1 . . ?
Fe1 C124 H124 126.1 . . ?
C121 C125 C124 108.1(4) . . ?
C121 C125 Fe1 70.4(2) . . ?
C124 C125 Fe1 69.4(2) . . ?
C121 C125 H125 126.0 . . ?
C124 C125 H125 126.0 . . ?
Fe1 C125 H125 125.9 . . ?
C215 C211 C212 107.8(4) . . ?
C215 C211 Se3 125.5(3) . . ?
C212 C211 Se3 126.6(4) . . ?
C215 C211 Fe2 70.0(3) . . ?
C212 C211 Fe2 69.6(2) . . ?
Se3 C211 Fe2 122.9(2) . . ?
C213 C212 C211 108.0(4) . . ?
C213 C212 Fe2 70.0(3) . . ?
C211 C212 Fe2 69.5(2) . . ?
C213 C212 H212 126.0 . . ?
C211 C212 H212 126.0 . . ?
Fe2 C212 H212 126.1 . . ?
C212 C213 C214 108.6(4) . . ?
C212 C213 Fe2 69.6(3) . . ?
C214 C213 Fe2 70.3(3) . . ?
C212 C213 H213 125.7 . . ?
C214 C213 H213 125.7 . . ?
Fe2 C213 H213 126.0 . . ?
C213 C214 C215 107.7(4) . . ?
C213 C214 Fe2 69.2(3) . . ?
C215 C214 Fe2 69.3(3) . . ?
C213 C214 H214 126.2 . . ?
C215 C214 H214 126.2 . . ?
Fe2 C214 H214 126.9 . . ?
C214 C215 C211 107.9(4) . . ?
C214 C215 Fe2 70.1(3) . . ?
C211 C215 Fe2 69.2(3) . . ?
C214 C215 H215 126.0 . . ?
C211 C215 H215 126.0 . . ?
Fe2 C215 H215 126.2 . . ?
C225 C221 C222 108.0(4) . . ?
C225 C221 Se4 126.8(4) . . ?
C222 C221 Se4 125.0(4) . . ?
C225 C221 Fe2 69.3(2) . . ?
C222 C221 Fe2 69.4(3) . . ?
Se4 C221 Fe2 123.0(2) . . ?
C223 C222 C221 107.5(4) . . ?
C223 C222 Fe2 69.1(3) . . ?
C221 C222 Fe2 69.7(3) . . ?
C223 C222 H222 126.2 . . ?
C221 C222 H222 126.2 . . ?
Fe2 C222 H222 126.5 . . ?
C224 C223 C222 108.2(4) . . ?
C224 C223 Fe2 69.7(3) . . ?
C222 C223 Fe2 70.0(3) . . ?
C224 C223 H223 125.9 . . ?
C222 C223 H223 125.9 . . ?
Fe2 C223 H223 126.0 . . ?
C225 C224 C223 108.3(4) . . ?
C225 C224 Fe2 69.9(3) . . ?
C223 C224 Fe2 69.5(3) . . ?
C225 C224 H224 125.9 . . ?
C223 C224 H224 125.9 . . ?
Fe2 C224 H224 126.3 . . ?
C224 C225 C221 108.0(4) . . ?
C224 C225 Fe2 69.4(3) . . ?
C221 C225 Fe2 69.9(3) . . ?
C224 C225 H225 126.0 . . ?
C221 C225 H225 126.0 . . ?
Fe2 C225 H225 126.3 . . ?
C312 C311 C315 108.0(4) . . ?
C312 C311 Hf1 71.6(3) . . ?
C315 C311 Hf1 74.0(3) . . ?
C312 C311 H311 126.0 . . ?
C315 C311 H311 126.0 . . ?
Hf1 C311 H311 120.2 . . ?
C311 C312 C313 108.3(4) . . ?
C311 C312 Hf1 75.4(3) . . ?
C313 C312 Hf1 73.6(3) . . ?
C311 C312 H312 125.8 . . ?
C313 C312 H312 125.8 . . ?
Hf1 C312 H312 117.1 . . ?
C314 C313 C312 107.7(4) . . ?
C314 C313 Hf1 75.0(3) . . ?
C312 C313 Hf1 72.9(3) . . ?
C314 C313 H313 126.2 . . ?
C312 C313 H313 126.2 . . ?
Hf1 C313 H313 118.0 . . ?
C313 C314 C315 108.4(4) . . ?
C313 C314 Hf1 72.0(3) . . ?
C315 C314 Hf1 74.1(3) . . ?
C313 C314 H314 125.8 . . ?
C315 C314 H314 125.8 . . ?
Hf1 C314 H314 119.9 . . ?
C314 C315 C311 107.6(4) . . ?
C314 C315 Hf1 73.1(3) . . ?
C311 C315 Hf1 73.1(3) . . ?
C314 C315 H315 126.2 . . ?
C311 C315 H315 126.2 . . ?
Hf1 C315 H315 119.4 . . ?
C322 C321 C325 108.9(5) . . ?
C322 C321 Hf1 75.0(3) . . ?
C325 C321 Hf1 72.3(3) . . ?
C322 C321 H321 125.6 . . ?
C325 C321 H321 125.6 . . ?
Hf1 C321 H321 118.9 . . ?
C321 C322 C323 107.7(5) . . ?
C321 C322 Hf1 72.6(3) . . ?
C323 C322 Hf1 73.6(3) . . ?
C321 C322 H322 126.2 . . ?
C323 C322 H322 126.2 . . ?
Hf1 C322 H322 119.5 . . ?
C324 C323 C322 108.4(5) . . ?
C324 C323 Hf1 72.4(3) . . ?
C322 C323 Hf1 73.6(3) . . ?
C324 C323 H323 125.8 . . ?
C322 C323 H323 125.8 . . ?
Hf1 C323 H323 119.9 . . ?
C323 C324 C325 107.8(5) . . ?
C323 C324 Hf1 74.8(3) . . ?
C325 C324 Hf1 72.4(3) . . ?
C323 C324 H324 126.1 . . ?
C325 C324 H324 126.1 . . ?
Hf1 C324 H324 118.7 . . ?
C324 C325 C321 107.2(5) . . ?
C324 C325 Hf1 74.3(3) . . ?
C321 C325 Hf1 74.2(3) . . ?
C324 C325 H325 126.4 . . ?
C321 C325 H325 126.4 . . ?
Hf1 C325 H325 117.2 . . ?
C415 C411 C412 108.1(5) . . ?
C415 C411 Hf2 72.9(3) . . ?
C412 C411 Hf2 73.8(3) . . ?
C415 C411 H411 126.0 . . ?
C412 C411 H411 126.0 . . ?
Hf2 C411 H411 119.2 . . ?
C413 C412 C411 107.5(5) . . ?
C413 C412 Hf2 72.3(3) . . ?
C411 C412 Hf2 73.4(3) . . ?
C413 C412 H412 126.2 . . ?
C411 C412 H412 126.2 . . ?
Hf2 C412 H412 119.9 . . ?
C412 C413 C414 108.8(5) . . ?
C412 C413 Hf2 75.2(3) . . ?
C414 C413 Hf2 72.9(3) . . ?
C412 C413 H413 125.6 . . ?
C414 C413 H413 125.6 . . ?
Hf2 C413 H413 118.2 . . ?
C413 C414 C415 108.1(4) . . ?
C413 C414 Hf2 74.1(3) . . ?
C415 C414 Hf2 74.5(3) . . ?
C413 C414 H414 126.0 . . ?
C415 C414 H414 126.0 . . ?
Hf2 C414 H414 117.4 . . ?
C414 C415 C411 107.5(5) . . ?
C414 C415 Hf2 72.4(3) . . ?
C411 C415 Hf2 74.3(3) . . ?
C414 C415 H415 126.2 . . ?
C411 C415 H415 126.2 . . ?
Hf2 C415 H415 119.0 . . ?
C422 C421 C425 109.3(5) . . ?
C422 C421 Hf2 74.1(3) . . ?
C425 C421 Hf2 73.8(3) . . ?
C422 C421 H421 125.3 . . ?
C425 C421 H421 125.3 . . ?
Hf2 C421 H421 118.5 . . ?
C421 C422 C423 107.3(5) . . ?
C421 C422 Hf2 73.9(3) . . ?
C423 C422 Hf2 71.9(3) . . ?
C421 C422 H422 126.4 . . ?
C423 C422 H422 126.4 . . ?
Hf2 C422 H422 119.7 . . ?
C422 C423 C424 108.6(5) . . ?
C422 C423 Hf2 75.1(3) . . ?
C424 C423 Hf2 74.4(3) . . ?
C422 C423 H423 125.7 . . ?
C424 C423 H423 125.7 . . ?
Hf2 C423 H423 116.8 . . ?
C425 C424 C423 107.4(5) . . ?
C425 C424 Hf2 74.5(3) . . ?
C423 C424 Hf2 72.4(3) . . ?
C425 C424 H424 126.3 . . ?
C423 C424 H424 126.3 . . ?
Hf2 C424 H424 118.7 . . ?
C424 C425 C421 107.4(5) . . ?
C424 C425 Hf2 73.0(3) . . ?
C421 C425 Hf2 73.3(3) . . ?
C424 C425 H425 126.3 . . ?
C421 C425 H425 126.3 . . ?
Hf2 C425 H425 119.3 . . ?
Cl2A C1A Cl1A 114.0(7) . . ?
Cl2A C1A H1AA 108.8 . . ?
Cl1A C1A H1AA 108.8 . . ?
Cl2A C1A H1BA 108.8 . . ?
Cl1A C1A H1BA 108.8 . . ?
H1AA C1A H1BA 107.7 . . ?
Cl1B C1B Cl2B 116.1(9) . . ?
Cl1B C1B H1AB 108.2 . . ?
Cl2B C1B H1AB 108.2 . . ?
Cl1B C1B H1BB 108.2 . . ?
Cl2B C1B H1BB 108.2 . . ?
H1AB C1B H1BB 107.4 . . ?
Cl2C C1C Cl1C 115.7(7) . . ?
Cl2C C1C H1AC 108.4 . . ?
Cl1C C1C H1AC 108.4 . . ?
Cl2C C1C H1BC 108.4 . . ?
Cl1C C1C H1BC 108.4 . . ?
H1AC C1C H1BC 107.4 . . ?
Cl4 C2 Cl3 111.1(4) . . ?
Cl4 C2 H2A 109.4 . . ?
Cl3 C2 H2A 109.4 . . ?
Cl4 C2 H2B 109.4 . . ?
Cl3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?

_refine_diff_density_max         1.893
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.168






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
