# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_EAK148
_database_code_depnum_ccdc_archive 'CCDC 2497783'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 26 octobre 2023                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H43 Cl2 N Si Ti, C6 H6'
_chemical_formula_sum            'C43 H49 Cl2 N Si Ti'
_chemical_formula_weight         726.72
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

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

_cell_length_a                   9.5821(9)
_cell_length_b                   10.7801(11)
_cell_length_c                   19.711(2)
_cell_angle_alpha                78.277(4)
_cell_angle_beta                 84.843(4)
_cell_angle_gamma                76.382(3)
_cell_volume                     1935.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.4124
_cell_measurement_theta_max      27.4865
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0240693
_diffrn_orient_matrix_UB_21      -0.0511808
_diffrn_orient_matrix_UB_31      0.0914010
_diffrn_orient_matrix_UB_12      0.0929364
_diffrn_orient_matrix_UB_22      -0.0243553
_diffrn_orient_matrix_UB_32      -0.0146160
_diffrn_orient_matrix_UB_13      0.0055425
_diffrn_orient_matrix_UB_23      0.0455117
_diffrn_orient_matrix_UB_33      0.0242490


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             768
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.947

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        6                                        #
# Total length of scans  [*] :   388.00 (deg.)                                 #
# Total exposition time  [*] :           51 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    1.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  4 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  5 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7  288.0  -44.5 150.0 #
#  6 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7  144.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0322
_diffrn_reflns_av_r_equivalents  0.0343
_diffrn_reflns_number            30548
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.979
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             8844
_reflns_number_gt                7848
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

# start Validation Reply Form
_vrf_PLATxxx_job                 
;
PROBLEM:
RESPONSE:
blablabla
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+0.9795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8844
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.50452(3) 0.38880(2) 0.31024(2) 0.01466(7) Uani 1 1 d . . . . .
Cl1 Cl 0.60644(4) 0.28106(4) 0.41132(2) 0.02447(9) Uani 1 1 d . . . . .
Cl2 Cl 0.67632(4) 0.49046(4) 0.25532(2) 0.02592(9) Uani 1 1 d . . . . .
Si1 Si 0.30876(4) 0.26724(4) 0.26440(2) 0.01573(8) Uani 1 1 d . . . . .
C1 C 0.27067(14) 0.41982(13) 0.29928(7) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.20832(16) 0.29571(14) 0.18290(7) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.07184(19) 0.37790(17) 0.18187(9) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.037326 0.418311 0.220563 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0151(2) 0.4022(2) 0.12547(10) 0.0405(4) Uani 1 1 d . . . . .
H4 H -0.108247 0.457432 0.126348 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0339(2) 0.3462(2) 0.06866(9) 0.0410(5) Uani 1 1 d . . . . .
H5 H -0.024404 0.363614 0.029835 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1684(2) 0.2645(2) 0.06829(9) 0.0448(5) Uani 1 1 d . . . . .
H6 H 0.202445 0.225385 0.029110 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2543(2) 0.23898(19) 0.12480(9) 0.0341(4) Uani 1 1 d . . . . .
H7 H 0.346250 0.181766 0.123888 0.041 Uiso 1 1 calc R U . . .
C8A C 0.25857(17) 0.13025(14) 0.32818(8) 0.0241(3) Uani 0.5 1 d . . P A 1
C9A C 0.1336(10) 0.0882(8) 0.3193(5) 0.0364(16) Uani 0.5 1 d . . P A 1
H9A H 0.077192 0.127672 0.280126 0.044 Uiso 0.5 1 calc R U P A 1
C10A C 0.0942(8) -0.0103(7) 0.3678(4) 0.0552(18) Uani 0.5 1 d . . P A 1
H10A H 0.007295 -0.034909 0.362842 0.066 Uiso 0.5 1 calc R U P A 1
C11A C 0.1771(13) -0.0738(10) 0.4230(6) 0.046(2) Uani 0.5 1 d . . P A 1
H11A H 0.148701 -0.142795 0.455190 0.055 Uiso 0.5 1 calc R U P A 1
C12A C 0.3061(2) -0.03570(17) 0.43187(9) 0.0356(4) Uani 0.5 1 d . . P A 1
H12A H 0.361135 -0.073889 0.471628 0.043 Uiso 0.5 1 calc R U P A 1
C13A C 0.34886(18) 0.05836(15) 0.38094(8) 0.0264(3) Uani 0.5 1 d . . P A 1
H13A H 0.441903 0.074467 0.381880 0.032 Uiso 0.5 1 calc R U P A 1
C8B C 0.25857(17) 0.13025(14) 0.32818(8) 0.0241(3) Uani 0.5 1 d . . P A 2
C9B C 0.1145(10) 0.1192(8) 0.3369(4) 0.0320(14) Uani 0.5 1 d . . P A 2
H9B H 0.046460 0.173556 0.305214 0.038 Uiso 0.5 1 calc R U P A 2
C10B C 0.0695(8) 0.0298(7) 0.3912(3) 0.0449(15) Uani 0.5 1 d . . P A 2
H10B H -0.027087 0.020150 0.395020 0.054 Uiso 0.5 1 calc R U P A 2
C11B C 0.1675(15) -0.0447(10) 0.4396(6) 0.043(2) Uani 0.5 1 d . . P A 2
H11B H 0.136716 -0.102168 0.478118 0.051 Uiso 0.5 1 calc R U P A 2
C12B C 0.3061(2) -0.03570(17) 0.43187(9) 0.0356(4) Uani 0.5 1 d . . P A 2
H12B H 0.375001 -0.094396 0.461646 0.043 Uiso 0.5 1 calc R U P A 2
C13B C 0.34886(18) 0.05836(15) 0.38094(8) 0.0264(3) Uani 0.5 1 d . . P A 2
H13B H 0.441903 0.074467 0.381880 0.032 Uiso 0.5 1 calc R U P A 2
N14 N 0.49355(13) 0.25725(11) 0.26034(6) 0.0166(2) Uani 1 1 d . . . . .
C15 C 0.61337(16) 0.16762(14) 0.22886(7) 0.0214(3) Uani 1 1 d . . . . .
C16 C 0.64408(18) 0.23565(16) 0.15487(8) 0.0283(3) Uani 1 1 d . . . . .
H16A H 0.557539 0.254683 0.128201 0.042 Uiso 1 1 calc R U . . .
H16B H 0.722466 0.178880 0.132826 0.042 Uiso 1 1 calc R U . . .
H16C H 0.671891 0.316951 0.156189 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5709(2) 0.03994(15) 0.22770(9) 0.0315(4) Uani 1 1 d . . . . .
H17A H 0.558162 -0.005830 0.275359 0.047 Uiso 1 1 calc R U . . .
H17B H 0.646733 -0.014518 0.203026 0.047 Uiso 1 1 calc R U . . .
H17C H 0.480678 0.058336 0.203953 0.047 Uiso 1 1 calc R U . . .
C18 C 0.74865(18) 0.13666(18) 0.27044(9) 0.0333(4) Uani 1 1 d . . . . .
H18A H 0.778528 0.217340 0.271022 0.050 Uiso 1 1 calc R U . . .
H18B H 0.825913 0.078060 0.248864 0.050 Uiso 1 1 calc R U . . .
H18C H 0.728186 0.094748 0.318076 0.050 Uiso 1 1 calc R U . . .
C21 C 0.27112(14) 0.43507(13) 0.37094(7) 0.0160(3) Uani 1 1 d . . . . .
C22 C 0.31865(15) 0.54986(13) 0.37293(7) 0.0170(3) Uani 1 1 d . . . . .
C23 C 0.33349(17) 0.58274(14) 0.43717(7) 0.0219(3) Uani 1 1 d . . . . .
H23 H 0.366310 0.658495 0.439047 0.026 Uiso 1 1 calc R U . . .
C24 C 0.29968(16) 0.50341(15) 0.49664(7) 0.0227(3) Uani 1 1 d . . . . .
H24 H 0.309640 0.525540 0.539936 0.027 Uiso 1 1 calc R U . . .
C25 C 0.25033(15) 0.38933(15) 0.49644(7) 0.0210(3) Uani 1 1 d . . . . .
C26 C 0.23738(15) 0.35529(14) 0.43409(7) 0.0198(3) Uani 1 1 d . . . . .
H26 H 0.205855 0.278413 0.433272 0.024 Uiso 1 1 calc R U . . .
C27A C 0.20837(18) 0.31130(18) 0.56606(8) 0.0304(4) Uani 0.5 1 d . . P B 1
C28A C 0.1438(13) 0.2071(10) 0.5612(6) 0.069(3) Uani 0.5 1 d . . P B 1
H28A H 0.063033 0.239838 0.530421 0.104 Uiso 0.5 1 calc R U P B 1
H28B H 0.215061 0.139740 0.542523 0.104 Uiso 0.5 1 calc R U P B 1
H28C H 0.108780 0.170242 0.607431 0.104 Uiso 0.5 1 calc R U P B 1
C29A C 0.332(4) 0.270(3) 0.6119(18) 0.036(2) Uani 0.5 1 d . . P B 1
H29A H 0.372018 0.345582 0.613225 0.054 Uiso 0.5 1 calc R U P B 1
H29B H 0.300009 0.234425 0.658870 0.054 Uiso 0.5 1 calc R U P B 1
H29C H 0.406291 0.203923 0.593962 0.054 Uiso 0.5 1 calc R U P B 1
C30A C 0.0890(16) 0.4192(9) 0.6019(7) 0.058(2) Uani 0.5 1 d . . P B 1
H30A H 0.131772 0.491517 0.605610 0.088 Uiso 0.5 1 calc R U P B 1
H30B H 0.005009 0.451968 0.573145 0.088 Uiso 0.5 1 calc R U P B 1
H30C H 0.059221 0.378168 0.648283 0.088 Uiso 0.5 1 calc R U P B 1
C27B C 0.20837(18) 0.31130(18) 0.56606(8) 0.0304(4) Uani 0.5 1 d . . P B 2
C28B C 0.2063(13) 0.1640(10) 0.5548(6) 0.069(3) Uani 0.5 1 d . . P B 2
H28D H 0.299048 0.125301 0.534078 0.104 Uiso 0.5 1 calc R U P B 2
H28E H 0.189285 0.109900 0.599785 0.104 Uiso 0.5 1 calc R U P B 2
H28F H 0.129483 0.169451 0.524031 0.104 Uiso 0.5 1 calc R U P B 2
C29B C 0.332(4) 0.282(3) 0.6186(18) 0.036(2) Uani 0.5 1 d . . P B 2
H29D H 0.423104 0.240844 0.597146 0.054 Uiso 0.5 1 calc R U P B 2
H29E H 0.342054 0.363689 0.630332 0.054 Uiso 0.5 1 calc R U P B 2
H29F H 0.308920 0.223738 0.660836 0.054 Uiso 0.5 1 calc R U P B 2
C30B C 0.0747(15) 0.3717(9) 0.5964(7) 0.058(2) Uani 0.5 1 d . . P B 2
H30D H 0.054303 0.317007 0.640599 0.088 Uiso 0.5 1 calc R U P B 2
H30E H 0.080787 0.457007 0.604425 0.088 Uiso 0.5 1 calc R U P B 2
H30F H -0.002575 0.382466 0.564854 0.088 Uiso 0.5 1 calc R U P B 2
C31 C 0.30723(14) 0.53665(13) 0.25777(7) 0.0153(3) Uani 1 1 d . . . . .
C32 C 0.33916(15) 0.61488(13) 0.30221(7) 0.0168(3) Uani 1 1 d . . . . .
C33 C 0.38142(16) 0.73133(14) 0.27340(8) 0.0213(3) Uani 1 1 d . . . . .
H33 H 0.398647 0.786090 0.302398 0.026 Uiso 1 1 calc R U . . .
C34 C 0.39745(17) 0.76477(14) 0.20244(8) 0.0227(3) Uani 1 1 d . . . . .
H34 H 0.426234 0.843514 0.183024 0.027 Uiso 1 1 calc R U . . .
C35 C 0.37260(15) 0.68605(14) 0.15712(7) 0.0194(3) Uani 1 1 d . . . . .
C36 C 0.32885(15) 0.57271(13) 0.18529(7) 0.0172(3) Uani 1 1 d . . . . .
H36 H 0.313103 0.518394 0.155676 0.021 Uiso 1 1 calc R U . . .
C37 C 0.39710(17) 0.72035(15) 0.07831(7) 0.0238(3) Uani 1 1 d . . . . .
C38 C 0.4212(2) 0.85817(17) 0.05445(9) 0.0377(4) Uani 1 1 d . . . . .
H38A H 0.338754 0.920490 0.070069 0.057 Uiso 1 1 calc R U . . .
H38B H 0.431568 0.877343 0.003717 0.057 Uiso 1 1 calc R U . . .
H38C H 0.508668 0.864987 0.074280 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2667(2) 0.70940(19) 0.04189(8) 0.0338(4) Uani 1 1 d . . . . .
H39A H 0.180208 0.767375 0.057459 0.051 Uiso 1 1 calc R U . . .
H39B H 0.254754 0.619591 0.053346 0.051 Uiso 1 1 calc R U . . .
H39C H 0.281986 0.734254 -0.008411 0.051 Uiso 1 1 calc R U . . .
C40 C 0.53095(19) 0.62377(18) 0.05698(9) 0.0334(4) Uani 1 1 d . . . . .
H40A H 0.550234 0.645592 0.006813 0.050 Uiso 1 1 calc R U . . .
H40B H 0.514335 0.535484 0.069163 0.050 Uiso 1 1 calc R U . . .
H40C H 0.613704 0.628594 0.081357 0.050 Uiso 1 1 calc R U . . .
C101 C -0.1493(2) 0.7976(2) 0.12887(13) 0.0537(6) Uani 1 1 d . . . . .
H101 H -0.210953 0.748728 0.117029 0.064 Uiso 1 1 calc R U . . .
C102 C -0.0785(2) 0.7558(2) 0.19006(11) 0.0451(5) Uani 1 1 d . . . . .
H102 H -0.091760 0.678698 0.220593 0.054 Uiso 1 1 calc R U . . .
C103 C 0.0110(2) 0.8264(2) 0.20658(10) 0.0430(5) Uani 1 1 d . . . . .
H103 H 0.060566 0.797639 0.248533 0.052 Uiso 1 1 calc R U . . .
C104 C 0.0294(2) 0.9386(2) 0.16260(11) 0.0454(5) Uani 1 1 d . . . . .
H104 H 0.091315 0.987410 0.174266 0.054 Uiso 1 1 calc R U . . .
C105 C -0.0422(2) 0.9802(2) 0.10152(11) 0.0494(5) Uani 1 1 d . . . . .
H105 H -0.029852 1.057800 0.071126 0.059 Uiso 1 1 calc R U . . .
C106 C -0.1308(3) 0.9096(2) 0.08493(11) 0.0550(6) Uani 1 1 d . . . . .
H106 H -0.179873 0.938064 0.042842 0.066 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N14 1.9093(12) . ?
Ti1 C1 2.2101(14) . ?
Ti1 Cl2 2.2649(4) . ?
Ti1 Cl1 2.2688(5) . ?
Ti1 C31 2.3337(14) . ?
Ti1 C21 2.4327(14) . ?
Ti1 C32 2.5584(14) . ?
Ti1 C22 2.5949(14) . ?
Ti1 Si1 2.8276(5) . ?
Si1 N14 1.7440(12) . ?
Si1 C1 1.8555(14) . ?
Si1 C8B 1.8611(15) . ?
Si1 C8A 1.8611(15) . ?
Si1 C2 1.8814(15) . ?
C1 C31 1.4545(18) . ?
C1 C21 1.4554(18) . ?
C2 C7 1.395(2) . ?
C2 C3 1.395(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8A C13A 1.396(2) . ?
C8A C9A 1.412(9) . ?
C9A C10A 1.377(12) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.371(15) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.427(12) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.382(2) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C8B C13B 1.396(2) . ?
C8B C9B 1.405(10) . ?
C9B C10B 1.399(11) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.389(16) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.348(14) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.382(2) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9502 . ?
N14 C15 1.4933(18) . ?
C15 C17 1.529(2) . ?
C15 C18 1.530(2) . ?
C15 C16 1.530(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C26 1.4202(19) . ?
C21 C22 1.4243(19) . ?
C22 C23 1.4097(19) . ?
C22 C32 1.4462(18) . ?
C23 C24 1.366(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(2) . ?
C25 C27B 1.531(2) . ?
C25 C27A 1.531(2) . ?
C26 H26 0.9500 . ?
C27A C28A 1.427(12) . ?
C27A C29A 1.48(4) . ?
C27A C30A 1.650(13) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C27B C30B 1.432(13) . ?
C27B C29B 1.58(4) . ?
C27B C28B 1.652(10) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C36 1.4123(18) . ?
C31 C32 1.4290(19) . ?
C32 C33 1.4038(19) . ?
C33 C34 1.376(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.420(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3786(19) . ?
C35 C37 1.5320(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.530(2) . ?
C37 C39 1.535(2) . ?
C37 C40 1.536(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C101 C106 1.374(4) . ?
C101 C102 1.378(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.370(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.380(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.364(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Ti1 C1 77.55(5) . . ?
N14 Ti1 Cl2 107.24(4) . . ?
C1 Ti1 Cl2 133.92(4) . . ?
N14 Ti1 Cl1 105.53(4) . . ?
C1 Ti1 Cl1 120.59(4) . . ?
Cl2 Ti1 Cl1 102.604(18) . . ?
N14 Ti1 C31 93.81(5) . . ?
C1 Ti1 C31 37.21(5) . . ?
Cl2 Ti1 C31 97.24(4) . . ?
Cl1 Ti1 C31 146.48(4) . . ?
N14 Ti1 C21 104.62(5) . . ?
C1 Ti1 C21 36.14(5) . . ?
Cl2 Ti1 C21 140.68(4) . . ?
Cl1 Ti1 C21 90.30(3) . . ?
C31 Ti1 C21 57.97(5) . . ?
N14 Ti1 C32 127.38(5) . . ?
C1 Ti1 C32 58.74(5) . . ?
Cl2 Ti1 C32 86.74(3) . . ?
Cl1 Ti1 C32 120.81(3) . . ?
C31 Ti1 C32 33.57(4) . . ?
C21 Ti1 C32 55.36(4) . . ?
N14 Ti1 C22 134.88(5) . . ?
C1 Ti1 C22 57.97(5) . . ?
Cl2 Ti1 C22 108.90(3) . . ?
Cl1 Ti1 C22 92.02(3) . . ?
C31 Ti1 C22 55.78(4) . . ?
C21 Ti1 C22 32.71(4) . . ?
C32 Ti1 C22 32.59(4) . . ?
N14 Ti1 Si1 37.21(4) . . ?
C1 Ti1 Si1 40.97(4) . . ?
Cl2 Ti1 Si1 133.420(17) . . ?
Cl1 Ti1 Si1 114.210(16) . . ?
C31 Ti1 Si1 66.97(3) . . ?
C21 Ti1 Si1 68.69(3) . . ?
C32 Ti1 Si1 97.27(3) . . ?
C22 Ti1 Si1 97.67(3) . . ?
N14 Si1 C1 92.01(6) . . ?
N14 Si1 C8B 111.63(7) . . ?
C1 Si1 C8B 112.22(7) . . ?
N14 Si1 C8A 111.63(7) . . ?
C1 Si1 C8A 112.22(7) . . ?
N14 Si1 C2 120.69(6) . . ?
C1 Si1 C2 109.20(6) . . ?
C8B Si1 C2 109.85(7) . . ?
C8A Si1 C2 109.85(7) . . ?
N14 Si1 Ti1 41.46(4) . . ?
C1 Si1 Ti1 51.35(4) . . ?
C8B Si1 Ti1 115.50(5) . . ?
C8A Si1 Ti1 115.50(5) . . ?
C2 Si1 Ti1 134.61(5) . . ?
C31 C1 C21 105.17(11) . . ?
C31 C1 Si1 120.25(10) . . ?
C21 C1 Si1 128.37(10) . . ?
C31 C1 Ti1 76.01(8) . . ?
C21 C1 Ti1 80.29(8) . . ?
Si1 C1 Ti1 87.68(6) . . ?
C7 C2 C3 117.02(14) . . ?
C7 C2 Si1 126.51(12) . . ?
C3 C2 Si1 116.41(11) . . ?
C4 C3 C2 121.64(17) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.96(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.63(16) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.43(18) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 121.31(17) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C13A C8A C9A 118.3(4) . . ?
C13A C8A Si1 121.70(12) . . ?
C9A C8A Si1 119.7(4) . . ?
C10A C9A C8A 119.5(8) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C11A C10A C9A 121.7(8) . . ?
C11A C10A H10A 119.1 . . ?
C9A C10A H10A 119.1 . . ?
C10A C11A C12A 119.7(9) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C13A C12A C11A 118.1(5) . . ?
C13A C12A H12A 120.9 . . ?
C11A C12A H12A 120.9 . . ?
C12A C13A C8A 121.59(16) . . ?
C12A C13A H13A 119.2 . . ?
C8A C13A H13A 119.2 . . ?
C13B C8B C9B 116.1(4) . . ?
C13B C8B Si1 121.70(12) . . ?
C9B C8B Si1 119.9(4) . . ?
C10B C9B C8B 121.3(8) . . ?
C10B C9B H9B 119.4 . . ?
C8B C9B H9B 119.4 . . ?
C11B C10B C9B 119.3(9) . . ?
C11B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C12B C11B C10B 120.1(9) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 120.5(6) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.7 . . ?
C12B C13B C8B 121.59(16) . . ?
C12B C13B H13B 119.2 . . ?
C8B C13B H13B 119.2 . . ?
C15 N14 Si1 130.09(9) . . ?
C15 N14 Ti1 128.55(9) . . ?
Si1 N14 Ti1 101.33(6) . . ?
N14 C15 C17 110.40(12) . . ?
N14 C15 C18 110.79(12) . . ?
C17 C15 C18 108.32(13) . . ?
N14 C15 C16 107.64(12) . . ?
C17 C15 C16 110.09(13) . . ?
C18 C15 C16 109.60(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 119.41(12) . . ?
C26 C21 C1 131.01(13) . . ?
C22 C21 C1 109.56(11) . . ?
C26 C21 Ti1 121.99(10) . . ?
C22 C21 Ti1 79.91(8) . . ?
C1 C21 Ti1 63.57(7) . . ?
C23 C22 C21 120.07(12) . . ?
C23 C22 C32 131.99(13) . . ?
C21 C22 C32 107.91(12) . . ?
C23 C22 Ti1 126.68(10) . . ?
C21 C22 Ti1 67.37(7) . . ?
C32 C22 Ti1 72.32(8) . . ?
C24 C23 C22 118.61(13) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.73(13) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 119.17(13) . . ?
C26 C25 C27B 122.51(14) . . ?
C24 C25 C27B 118.29(13) . . ?
C26 C25 C27A 122.51(14) . . ?
C24 C25 C27A 118.29(13) . . ?
C25 C26 C21 120.01(13) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28A C27A C29A 113.1(13) . . ?
C28A C27A C25 115.0(4) . . ?
C29A C27A C25 110.0(13) . . ?
C28A C27A C30A 108.5(5) . . ?
C29A C27A C30A 105.5(12) . . ?
C25 C27A C30A 103.9(4) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C30B C27B C25 113.6(5) . . ?
C30B C27B C29B 110.4(12) . . ?
C25 C27B C29B 110.5(12) . . ?
C30B C27B C28B 111.4(5) . . ?
C25 C27B C28B 108.3(4) . . ?
C29B C27B C28B 102.0(11) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C36 C31 C32 119.37(12) . . ?
C36 C31 C1 130.50(12) . . ?
C32 C31 C1 109.74(11) . . ?
C36 C31 Ti1 113.03(9) . . ?
C32 C31 Ti1 81.87(8) . . ?
C1 C31 Ti1 66.77(7) . . ?
C33 C32 C31 119.84(12) . . ?
C33 C32 C22 132.78(13) . . ?
C31 C32 C22 107.37(11) . . ?
C33 C32 Ti1 124.33(10) . . ?
C31 C32 Ti1 64.56(7) . . ?
C22 C32 Ti1 75.09(8) . . ?
C34 C33 C32 118.85(13) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 122.50(13) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 118.73(13) . . ?
C36 C35 C37 118.85(13) . . ?
C34 C35 C37 122.40(13) . . ?
C35 C36 C31 120.57(13) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C35 112.32(13) . . ?
C38 C37 C39 108.30(14) . . ?
C35 C37 C39 110.04(12) . . ?
C38 C37 C40 108.66(14) . . ?
C35 C37 C40 108.14(12) . . ?
C39 C37 C40 109.34(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C106 C101 C102 120.2(2) . . ?
C106 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C103 C102 C101 119.6(2) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 120.22(19) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C105 120.0(2) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 119.8(2) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C105 C106 C101 120.3(2) . . ?
C105 C106 H106 119.9 . . ?
C101 C106 H106 119.9 . . ?

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
N14 Si1 C1 C31 63.54(11) . . . . ?
C8B Si1 C1 C31 177.92(11) . . . . ?
C8A Si1 C1 C31 177.92(11) . . . . ?
C2 Si1 C1 C31 -60.04(12) . . . . ?
Ti1 Si1 C1 C31 72.33(10) . . . . ?
N14 Si1 C1 C21 -84.47(13) . . . . ?
C8B Si1 C1 C21 29.91(15) . . . . ?
C8A Si1 C1 C21 29.91(15) . . . . ?
C2 Si1 C1 C21 151.95(12) . . . . ?
Ti1 Si1 C1 C21 -75.69(12) . . . . ?
N14 Si1 C1 Ti1 -8.79(5) . . . . ?
C8B Si1 C1 Ti1 105.59(6) . . . . ?
C8A Si1 C1 Ti1 105.59(6) . . . . ?
C2 Si1 C1 Ti1 -132.36(6) . . . . ?
N14 Si1 C2 C7 41.45(16) . . . . ?
C1 Si1 C2 C7 145.92(14) . . . . ?
C8B Si1 C2 C7 -90.61(15) . . . . ?
C8A Si1 C2 C7 -90.61(15) . . . . ?
Ti1 Si1 C2 C7 91.76(15) . . . . ?
N14 Si1 C2 C3 -141.26(11) . . . . ?
C1 Si1 C2 C3 -36.80(13) . . . . ?
C8B Si1 C2 C3 86.67(13) . . . . ?
C8A Si1 C2 C3 86.67(13) . . . . ?
Ti1 Si1 C2 C3 -90.96(13) . . . . ?
C7 C2 C3 C4 0.2(2) . . . . ?
Si1 C2 C3 C4 -177.38(14) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C2 -0.6(3) . . . . ?
C3 C2 C7 C6 0.6(3) . . . . ?
Si1 C2 C7 C6 177.92(14) . . . . ?
N14 Si1 C8A C13A 20.14(16) . . . . ?
C1 Si1 C8A C13A -81.56(15) . . . . ?
C2 Si1 C8A C13A 156.77(13) . . . . ?
Ti1 Si1 C8A C13A -25.11(15) . . . . ?
N14 Si1 C8A C9A -153.1(3) . . . . ?
C1 Si1 C8A C9A 105.2(3) . . . . ?
C2 Si1 C8A C9A -16.5(3) . . . . ?
Ti1 Si1 C8A C9A 161.7(3) . . . . ?
C13A C8A C9A C10A 8.7(7) . . . . ?
Si1 C8A C9A C10A -177.9(5) . . . . ?
C8A C9A C10A C11A -3.4(10) . . . . ?
C9A C10A C11A C12A 1.4(12) . . . . ?
C10A C11A C12A C13A -4.9(9) . . . . ?
C11A C12A C13A C8A 10.5(5) . . . . ?
C9A C8A C13A C12A -12.5(4) . . . . ?
Si1 C8A C13A C12A 174.20(14) . . . . ?
N14 Si1 C8B C13B 20.14(16) . . . . ?
C1 Si1 C8B C13B -81.56(15) . . . . ?
C2 Si1 C8B C13B 156.77(13) . . . . ?
Ti1 Si1 C8B C13B -25.11(15) . . . . ?
N14 Si1 C8B C9B -177.7(3) . . . . ?
C1 Si1 C8B C9B 80.6(3) . . . . ?
C2 Si1 C8B C9B -41.1(3) . . . . ?
Ti1 Si1 C8B C9B 137.0(3) . . . . ?
C13B C8B C9B C10B -7.1(6) . . . . ?
Si1 C8B C9B C10B -170.2(4) . . . . ?
C8B C9B C10B C11B 3.4(9) . . . . ?
C9B C10B C11B C12B -3.6(10) . . . . ?
C10B C11B C12B C13B 7.8(8) . . . . ?
C11B C12B C13B C8B -12.2(4) . . . . ?
C9B C8B C13B C12B 11.4(3) . . . . ?
Si1 C8B C13B C12B 174.20(14) . . . . ?
C1 Si1 N14 C15 -171.58(12) . . . . ?
C8B Si1 N14 C15 73.52(13) . . . . ?
C8A Si1 N14 C15 73.52(13) . . . . ?
C2 Si1 N14 C15 -57.79(14) . . . . ?
Ti1 Si1 N14 C15 178.04(15) . . . . ?
C1 Si1 N14 Ti1 10.38(6) . . . . ?
C8B Si1 N14 Ti1 -104.52(7) . . . . ?
C8A Si1 N14 Ti1 -104.52(7) . . . . ?
C2 Si1 N14 Ti1 124.17(6) . . . . ?
Si1 N14 C15 C17 -26.60(18) . . . . ?
Ti1 N14 C15 C17 150.94(11) . . . . ?
Si1 N14 C15 C18 -146.59(12) . . . . ?
Ti1 N14 C15 C18 30.95(17) . . . . ?
Si1 N14 C15 C16 93.59(14) . . . . ?
Ti1 N14 C15 C16 -88.87(14) . . . . ?
C31 C1 C21 C26 176.88(14) . . . . ?
Si1 C1 C21 C26 -31.4(2) . . . . ?
Ti1 C1 C21 C26 -110.60(15) . . . . ?
C31 C1 C21 C22 -5.11(15) . . . . ?
Si1 C1 C21 C22 146.59(11) . . . . ?
Ti1 C1 C21 C22 67.41(10) . . . . ?
C31 C1 C21 Ti1 -72.52(9) . . . . ?
Si1 C1 C21 Ti1 79.18(10) . . . . ?
C26 C21 C22 C23 0.7(2) . . . . ?
C1 C21 C22 C23 -177.54(13) . . . . ?
Ti1 C21 C22 C23 -120.42(13) . . . . ?
C26 C21 C22 C32 -177.56(13) . . . . ?
C1 C21 C22 C32 4.17(16) . . . . ?
Ti1 C21 C22 C32 61.28(10) . . . . ?
C26 C21 C22 Ti1 121.16(13) . . . . ?
C1 C21 C22 Ti1 -57.11(9) . . . . ?
C21 C22 C23 C24 -0.8(2) . . . . ?
C32 C22 C23 C24 176.99(15) . . . . ?
Ti1 C22 C23 C24 -83.75(17) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C26 0.9(2) . . . . ?
C23 C24 C25 C27B -176.97(15) . . . . ?
C23 C24 C25 C27A -176.97(15) . . . . ?
C24 C25 C26 C21 -1.0(2) . . . . ?
C27B C25 C26 C21 176.80(14) . . . . ?
C27A C25 C26 C21 176.80(14) . . . . ?
C22 C21 C26 C25 0.2(2) . . . . ?
C1 C21 C26 C25 178.03(14) . . . . ?
Ti1 C21 C26 C25 96.79(15) . . . . ?
C26 C25 C27A C28A -5.0(5) . . . . ?
C24 C25 C27A C28A 172.8(5) . . . . ?
C26 C25 C27A C29A 124.1(11) . . . . ?
C24 C25 C27A C29A -58.1(11) . . . . ?
C26 C25 C27A C30A -123.3(5) . . . . ?
C24 C25 C27A C30A 54.5(5) . . . . ?
C26 C25 C27B C30B -104.1(6) . . . . ?
C24 C25 C27B C30B 73.7(6) . . . . ?
C26 C25 C27B C29B 131.2(10) . . . . ?
C24 C25 C27B C29B -51.0(10) . . . . ?
C26 C25 C27B C28B 20.3(5) . . . . ?
C24 C25 C27B C28B -161.9(5) . . . . ?
C21 C1 C31 C36 176.82(14) . . . . ?
Si1 C1 C31 C36 22.3(2) . . . . ?
Ti1 C1 C31 C36 101.15(15) . . . . ?
C21 C1 C31 C32 4.18(15) . . . . ?
Si1 C1 C31 C32 -150.33(10) . . . . ?
Ti1 C1 C31 C32 -71.49(10) . . . . ?
C21 C1 C31 Ti1 75.67(9) . . . . ?
Si1 C1 C31 Ti1 -78.84(9) . . . . ?
C36 C31 C32 C33 4.6(2) . . . . ?
C1 C31 C32 C33 178.22(13) . . . . ?
Ti1 C31 C32 C33 116.55(13) . . . . ?
C36 C31 C32 C22 -175.34(12) . . . . ?
C1 C31 C32 C22 -1.76(16) . . . . ?
Ti1 C31 C32 C22 -63.43(10) . . . . ?
C36 C31 C32 Ti1 -111.91(13) . . . . ?
C1 C31 C32 Ti1 61.67(9) . . . . ?
C23 C22 C32 C33 0.5(3) . . . . ?
C21 C22 C32 C33 178.55(15) . . . . ?
Ti1 C22 C32 C33 -123.28(17) . . . . ?
C23 C22 C32 C31 -179.49(15) . . . . ?
C21 C22 C32 C31 -1.47(15) . . . . ?
Ti1 C22 C32 C31 56.70(9) . . . . ?
C23 C22 C32 Ti1 123.82(16) . . . . ?
C21 C22 C32 Ti1 -58.17(9) . . . . ?
C31 C32 C33 C34 -2.9(2) . . . . ?
C22 C32 C33 C34 177.08(15) . . . . ?
Ti1 C32 C33 C34 75.10(17) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C33 C34 C35 C37 -177.16(15) . . . . ?
C34 C35 C36 C31 0.9(2) . . . . ?
C37 C35 C36 C31 179.03(13) . . . . ?
C32 C31 C36 C35 -3.6(2) . . . . ?
C1 C31 C36 C35 -175.67(14) . . . . ?
Ti1 C31 C36 C35 -97.23(14) . . . . ?
C36 C35 C37 C38 170.70(14) . . . . ?
C34 C35 C37 C38 -11.2(2) . . . . ?
C36 C35 C37 C39 49.96(19) . . . . ?
C34 C35 C37 C39 -131.97(16) . . . . ?
C36 C35 C37 C40 -69.41(18) . . . . ?
C34 C35 C37 C40 108.65(16) . . . . ?
C106 C101 C102 C103 -0.4(3) . . . . ?
C101 C102 C103 C104 0.5(3) . . . . ?
C102 C103 C104 C105 -0.2(3) . . . . ?
C103 C104 C105 C106 -0.1(3) . . . . ?
C104 C105 C106 C101 0.2(3) . . . . ?
C102 C101 C106 C105 0.1(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_EAK103
_database_code_depnum_ccdc_archive 'CCDC 2497782'
loop_
_audit_author_name
_audit_author_address
'CORDIER Marie'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 06 juin 2023                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H43 Cl2 Hf N Si, C6 H6'
_chemical_formula_sum            'C43 H49 Cl2 Hf N Si'
_chemical_formula_weight         857.31
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

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

_cell_length_a                   9.6214(10)
_cell_length_b                   10.8140(11)
_cell_length_c                   19.814(2)
_cell_angle_alpha                78.369(4)
_cell_angle_beta                 85.156(4)
_cell_angle_gamma                76.250(3)
_cell_volume                     1959.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.5988
_cell_measurement_theta_max      27.4954
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0662342
_diffrn_orient_matrix_UB_21      0.0338002
_diffrn_orient_matrix_UB_31      0.0770501
_diffrn_orient_matrix_UB_12      0.0874111
_diffrn_orient_matrix_UB_22      0.0245471
_diffrn_orient_matrix_UB_32      0.0339184
_diffrn_orient_matrix_UB_13      -0.0106208
_diffrn_orient_matrix_UB_23      0.0407518
_diffrn_orient_matrix_UB_33      -0.0297583


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             868
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.819

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0294
_diffrn_reflns_av_r_equivalents  0.0313
_diffrn_reflns_number            30817
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             8940
_reflns_number_gt                8353
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+1.5950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8940
_refine_ls_number_parameters     421
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.078

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.51182(2) 0.39088(2) 0.31052(2) 0.01454(3) Uani 1 1 d . . . . .
Cl1 Cl 0.61608(6) 0.27619(5) 0.41555(3) 0.02619(12) Uani 1 1 d . . . . .
Cl2 Cl 0.68989(6) 0.49602(6) 0.25261(3) 0.02863(13) Uani 1 1 d . . . . .
Si1 Si 0.30613(6) 0.26864(5) 0.26122(3) 0.01542(12) Uani 1 1 d . . . . .
N1 N 0.49048(19) 0.25442(16) 0.25765(9) 0.0161(4) Uani 1 1 d . . . . .
C1 C 0.6073(2) 0.1637(2) 0.22620(12) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.7421(3) 0.1335(3) 0.26771(15) 0.0340(6) Uani 1 1 d . . . . .
H2A H 0.772454 0.213913 0.267411 0.051 Uiso 1 1 calc R U . . .
H2B H 0.818691 0.073565 0.247001 0.051 Uiso 1 1 calc R U . . .
H2C H 0.721574 0.093562 0.315328 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6395(3) 0.2286(2) 0.15254(13) 0.0285(5) Uani 1 1 d . . . . .
H3A H 0.552416 0.251626 0.126142 0.043 Uiso 1 1 calc R U . . .
H3B H 0.714127 0.168699 0.130783 0.043 Uiso 1 1 calc R U . . .
H3C H 0.672713 0.307206 0.153444 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5652(3) 0.0360(2) 0.22597(15) 0.0316(6) Uani 1 1 d . . . . .
H4A H 0.551219 -0.007794 0.273562 0.047 Uiso 1 1 calc R U . . .
H4B H 0.641474 -0.019726 0.202605 0.047 Uiso 1 1 calc R U . . .
H4C H 0.476081 0.053653 0.201597 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2071(2) 0.2973(2) 0.17963(12) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.2522(3) 0.2385(3) 0.12293(14) 0.0344(6) Uani 1 1 d . . . . .
H6 H 0.343061 0.179877 0.123020 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1678(3) 0.2633(3) 0.06609(15) 0.0443(7) Uani 1 1 d . . . . .
H7 H 0.202097 0.223013 0.027633 0.053 Uiso 1 1 calc R U . . .
C8 C 0.0350(3) 0.3458(3) 0.06525(15) 0.0403(7) Uani 1 1 d . . . . .
H8 H -0.022883 0.362331 0.026449 0.048 Uiso 1 1 calc R U . . .
C9 C -0.0139(3) 0.4045(3) 0.12109(16) 0.0423(7) Uani 1 1 d . . . . .
H9 H -0.106152 0.460971 0.121069 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0716(3) 0.3811(3) 0.17720(14) 0.0320(6) Uani 1 1 d . . . . .
H10 H 0.037241 0.423158 0.215045 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2520(10) 0.1335(8) 0.3243(5) 0.0251(4) Uani 0.348(3) 1 d G . P A -1
C12 C 0.1180(8) 0.1054(6) 0.3258(3) 0.0251(4) Uani 0.348(3) 1 d G . P A -1
H12 H 0.051985 0.151103 0.291304 0.030 Uiso 0.348(3) 1 calc R U P A -1
C13 C 0.0804(6) 0.0105(6) 0.3778(4) 0.0251(4) Uani 0.348(3) 1 d G . P A -1
H13 H -0.011162 -0.008715 0.378816 0.030 Uiso 0.348(3) 1 calc R U P A -1
C14 C 0.1770(6) -0.0564(6) 0.4283(3) 0.0251(4) Uani 0.348(3) 1 d G . P A -1
H14 H 0.151318 -0.121260 0.463819 0.030 Uiso 0.348(3) 1 calc R U P A -1
C15 C 0.3110(7) -0.0283(8) 0.4268(5) 0.0251(4) Uani 0.348(3) 1 d G . P A -1
H15 H 0.376947 -0.073989 0.461312 0.030 Uiso 0.348(3) 1 calc R U P A -1
C16 C 0.3485(8) 0.0666(10) 0.3748(6) 0.0251(4) Uani 0.348(3) 1 d G . P A -1
H16 H 0.440098 0.085830 0.373802 0.030 Uiso 0.348(3) 1 calc R U P A -1
C11B C 0.2462(9) 0.1348(7) 0.3284(5) 0.0251(4) Uani 0.289(3) 1 d G . P A -2
C12B C 0.1012(8) 0.1348(6) 0.3341(3) 0.0251(4) Uani 0.289(3) 1 d G . P A -2
H12B H 0.037490 0.192308 0.301531 0.030 Uiso 0.289(3) 1 calc R U P A -2
C13B C 0.0495(6) 0.0505(6) 0.3873(3) 0.0251(4) Uani 0.289(3) 1 d G . P A -2
H13B H -0.049626 0.050395 0.391212 0.030 Uiso 0.289(3) 1 calc R U P A -2
C14B C 0.1427(8) -0.0338(6) 0.4350(3) 0.0251(4) Uani 0.289(3) 1 d G . P A -2
H14B H 0.107297 -0.091373 0.471375 0.030 Uiso 0.289(3) 1 calc R U P A -2
C15B C 0.2876(7) -0.0337(8) 0.4293(5) 0.0251(4) Uani 0.289(3) 1 d G . P A -2
H15B H 0.351337 -0.091229 0.461857 0.030 Uiso 0.289(3) 1 calc R U P A -2
C16B C 0.3394(7) 0.0506(9) 0.3760(6) 0.0251(4) Uani 0.289(3) 1 d G . P A -2
H16B H 0.438456 0.050684 0.372177 0.030 Uiso 0.289(3) 1 calc R U P A -2
C11C C 0.2561(8) 0.1246(7) 0.3210(4) 0.0251(4) Uani 0.363(3) 1 d G . P A -3
C12C C 0.1312(7) 0.0904(5) 0.3090(3) 0.0251(4) Uani 0.363(3) 1 d G . P A -3
H12C H 0.075865 0.136722 0.270548 0.030 Uiso 0.363(3) 1 calc R U P A -3
C13C C 0.0873(5) -0.0115(5) 0.3533(3) 0.0251(4) Uani 0.363(3) 1 d G . P A -3
H13C H 0.001942 -0.034901 0.345064 0.030 Uiso 0.363(3) 1 calc R U P A -3
C14C C 0.1683(6) -0.0793(5) 0.4095(3) 0.0251(4) Uani 0.363(3) 1 d G . P A -3
H14C H 0.138285 -0.148961 0.439752 0.030 Uiso 0.363(3) 1 calc R U P A -3
C15C C 0.2932(6) -0.0451(7) 0.4215(4) 0.0251(4) Uani 0.363(3) 1 d G . P A -3
H15C H 0.348552 -0.091399 0.459925 0.030 Uiso 0.363(3) 1 calc R U P A -3
C16C C 0.3371(7) 0.0569(9) 0.3772(5) 0.0251(4) Uani 0.363(3) 1 d G . P A -3
H16C H 0.422477 0.080224 0.385409 0.030 Uiso 0.363(3) 1 calc R U P A -3
C17 C 0.2657(2) 0.42075(19) 0.29700(11) 0.0151(4) Uani 1 1 d . . . . .
C18 C 0.2668(2) 0.4346(2) 0.36843(11) 0.0156(4) Uani 1 1 d . . . . .
C19 C 0.3151(2) 0.5490(2) 0.37128(12) 0.0178(4) Uani 1 1 d . . . . .
C20 C 0.3357(2) 0.6148(2) 0.30130(11) 0.0168(4) Uani 1 1 d . . . . .
C21 C 0.3027(2) 0.53770(19) 0.25614(11) 0.0154(4) Uani 1 1 d . . . . .
C22 C 0.3267(2) 0.5739(2) 0.18459(11) 0.0170(4) Uani 1 1 d . . . . .
H22 H 0.312057 0.519931 0.154757 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3713(2) 0.6867(2) 0.15699(11) 0.0190(4) Uani 1 1 d . . . . .
C24 C 0.3950(3) 0.7648(2) 0.20278(12) 0.0222(5) Uani 1 1 d . . . . .
H24 H 0.423215 0.843489 0.183903 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3788(2) 0.7313(2) 0.27275(12) 0.0217(5) Uani 1 1 d . . . . .
H25 H 0.396260 0.785498 0.301821 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3973(3) 0.7209(2) 0.07893(12) 0.0236(5) Uani 1 1 d . . . . .
C27 C 0.2677(3) 0.7111(3) 0.04176(13) 0.0337(6) Uani 1 1 d . . . . .
H27A H 0.283630 0.735722 -0.008154 0.051 Uiso 1 1 calc R U . . .
H27B H 0.181468 0.769480 0.056801 0.051 Uiso 1 1 calc R U . . .
H27C H 0.255135 0.621793 0.052926 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5303(3) 0.6250(3) 0.05800(14) 0.0354(6) Uani 1 1 d . . . . .
H28A H 0.548728 0.646289 0.008093 0.053 Uiso 1 1 calc R U . . .
H28B H 0.514524 0.536875 0.070431 0.053 Uiso 1 1 calc R U . . .
H28C H 0.612890 0.630516 0.082077 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4213(3) 0.8592(3) 0.05556(14) 0.0380(7) Uani 1 1 d . . . . .
H29A H 0.506798 0.866278 0.076725 0.057 Uiso 1 1 calc R U . . .
H29B H 0.337840 0.921512 0.069832 0.057 Uiso 1 1 calc R U . . .
H29C H 0.434462 0.877682 0.005240 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2358(2) 0.3536(2) 0.43109(12) 0.0196(4) Uani 1 1 d . . . . .
H30 H 0.205572 0.276635 0.429877 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2494(2) 0.3861(2) 0.49342(12) 0.0214(5) Uani 1 1 d . . . . .
C32 C 0.2971(3) 0.5009(2) 0.49440(12) 0.0239(5) Uani 1 1 d . . . . .
H32 H 0.306633 0.522611 0.537638 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3295(3) 0.5806(2) 0.43562(12) 0.0221(5) Uani 1 1 d . . . . .
H33 H 0.361199 0.656287 0.437963 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2115(2) 0.3050(2) 0.56247(12) 0.0315(6) Uani 1 1 d D . . . .
C35 C 0.1872(8) 0.1732(5) 0.5568(4) 0.0327(7) Uani 0.432(3) 1 d D U P B 1
H35A H 0.112424 0.185204 0.523862 0.049 Uiso 0.432(3) 1 calc R U P B 1
H35B H 0.157294 0.129695 0.602041 0.049 Uiso 0.432(3) 1 calc R U P B 1
H35C H 0.276377 0.120127 0.540673 0.049 Uiso 0.432(3) 1 calc R U P B 1
C36 C 0.0827(5) 0.3818(6) 0.5980(3) 0.0327(7) Uani 0.432(3) 1 d D U P B 1
H36A H 0.108532 0.455886 0.611091 0.049 Uiso 0.432(3) 1 calc R U P B 1
H36B H 0.053174 0.325906 0.639346 0.049 Uiso 0.432(3) 1 calc R U P B 1
H36C H 0.003495 0.413043 0.566356 0.049 Uiso 0.432(3) 1 calc R U P B 1
C37 C 0.3431(5) 0.2794(8) 0.6061(3) 0.0327(7) Uani 0.432(3) 1 d D U P B 1
H37A H 0.425547 0.227736 0.584113 0.049 Uiso 0.432(3) 1 calc R U P B 1
H37B H 0.323902 0.231852 0.652239 0.049 Uiso 0.432(3) 1 calc R U P B 1
H37C H 0.363910 0.362049 0.609903 0.049 Uiso 0.432(3) 1 calc R U P B 1
C35B C 0.1297(10) 0.2067(8) 0.5546(5) 0.0327(7) Uani 0.267(3) 1 d D U P B 2
H35D H 0.178266 0.157799 0.519380 0.049 Uiso 0.267(3) 1 calc R U P B 2
H35E H 0.032450 0.251113 0.540563 0.049 Uiso 0.267(3) 1 calc R U P B 2
H35F H 0.125170 0.147056 0.598658 0.049 Uiso 0.267(3) 1 calc R U P B 2
C36B C 0.1042(9) 0.4134(7) 0.5938(5) 0.0327(7) Uani 0.267(3) 1 d D U P B 2
H36D H 0.011857 0.432652 0.572057 0.049 Uiso 0.267(3) 1 calc R U P B 2
H36E H 0.142205 0.491807 0.585578 0.049 Uiso 0.267(3) 1 calc R U P B 2
H36F H 0.091314 0.383768 0.643581 0.049 Uiso 0.267(3) 1 calc R U P B 2
C37B C 0.3300(9) 0.2475(9) 0.6126(5) 0.0327(7) Uani 0.267(3) 1 d D U P B 2
H37D H 0.291422 0.202779 0.655491 0.049 Uiso 0.267(3) 1 calc R U P B 2
H37E H 0.370326 0.316813 0.622460 0.049 Uiso 0.267(3) 1 calc R U P B 2
H37F H 0.405156 0.185624 0.592390 0.049 Uiso 0.267(3) 1 calc R U P B 2
C35C C 0.2309(9) 0.1637(5) 0.5497(5) 0.0327(7) Uani 0.301(3) 1 d D U P B 3
H35G H 0.209781 0.107256 0.592715 0.049 Uiso 0.301(3) 1 calc R U P B 3
H35H H 0.329809 0.131865 0.533781 0.049 Uiso 0.301(3) 1 calc R U P B 3
H35I H 0.165275 0.163312 0.514524 0.049 Uiso 0.301(3) 1 calc R U P B 3
C36C C 0.0594(5) 0.3472(8) 0.5886(5) 0.0327(7) Uani 0.301(3) 1 d D U P B 3
H36G H 0.031310 0.442054 0.580320 0.049 Uiso 0.301(3) 1 calc R U P B 3
H36H H 0.051988 0.313068 0.638172 0.049 Uiso 0.301(3) 1 calc R U P B 3
H36I H -0.004214 0.313833 0.564308 0.049 Uiso 0.301(3) 1 calc R U P B 3
C37C C 0.3179(8) 0.2895(11) 0.6182(4) 0.0327(7) Uani 0.301(3) 1 d D U P B 3
H37G H 0.318627 0.374920 0.627601 0.049 Uiso 0.301(3) 1 calc R U P B 3
H37H H 0.413841 0.248517 0.602351 0.049 Uiso 0.301(3) 1 calc R U P B 3
H37I H 0.289440 0.235157 0.660449 0.049 Uiso 0.301(3) 1 calc R U P B 3
C38 C 0.8545(4) 0.7983(3) 0.1296(2) 0.0540(9) Uani 1 1 d . . . . .
H38 H 0.793806 0.748829 0.117828 0.065 Uiso 1 1 calc R U . . .
C39 C 0.9249(3) 0.7577(3) 0.19051(19) 0.0473(8) Uani 1 1 d . . . . .
H39 H 0.912418 0.681063 0.221197 0.057 Uiso 1 1 calc R U . . .
C40 C 1.0134(3) 0.8295(3) 0.20634(16) 0.0427(7) Uani 1 1 d . . . . .
H40 H 1.063305 0.801851 0.248079 0.051 Uiso 1 1 calc R U . . .
C41 C 1.0306(3) 0.9413(3) 0.16224(18) 0.0442(7) Uani 1 1 d . . . . .
H41 H 1.091454 0.990816 0.173701 0.053 Uiso 1 1 calc R U . . .
C42 C 0.9594(4) 0.9810(3) 0.10162(17) 0.0481(8) Uani 1 1 d . . . . .
H42 H 0.971356 1.057713 0.070901 0.058 Uiso 1 1 calc R U . . .
C43 C 0.8712(4) 0.9095(3) 0.08567(17) 0.0527(9) Uani 1 1 d . . . . .
H43 H 0.821357 0.937173 0.043939 0.063 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 N1 2.0300(17) . ?
Hf1 C17 2.343(2) . ?
Hf1 Cl1 2.3656(6) . ?
Hf1 Cl2 2.3691(6) . ?
Hf1 C21 2.426(2) . ?
Hf1 C18 2.516(2) . ?
Hf1 C20 2.587(2) . ?
Hf1 C19 2.619(2) . ?
Hf1 Si1 2.9510(6) . ?
Si1 N1 1.7402(18) . ?
Si1 C17 1.865(2) . ?
Si1 C11 1.867(5) . ?
Si1 C5 1.880(2) . ?
Si1 C11C 1.891(5) . ?
Si1 C11B 1.921(6) . ?
N1 C1 1.489(3) . ?
C1 C3 1.527(3) . ?
C1 C2 1.528(3) . ?
C1 C4 1.530(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.389(3) . ?
C5 C10 1.399(3) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C11C C12C 1.3900 . ?
C11C C16C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17 C18 1.454(3) . ?
C17 C21 1.461(3) . ?
C18 C30 1.422(3) . ?
C18 C19 1.434(3) . ?
C19 C33 1.410(3) . ?
C19 C20 1.446(3) . ?
C20 C25 1.415(3) . ?
C20 C21 1.439(3) . ?
C21 C22 1.407(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(3) . ?
C23 C26 1.530(3) . ?
C24 C25 1.366(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.529(4) . ?
C26 C27 1.536(3) . ?
C26 C29 1.540(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.375(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.426(3) . ?
C31 C34 1.536(3) . ?
C32 C33 1.363(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35B 1.503(4) . ?
C34 C36C 1.506(4) . ?
C34 C37B 1.509(4) . ?
C34 C36 1.523(3) . ?
C34 C35 1.525(3) . ?
C34 C37C 1.526(4) . ?
C34 C37 1.532(3) . ?
C34 C36B 1.560(4) . ?
C34 C35C 1.565(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C35C H35G 0.9800 . ?
C35C H35H 0.9800 . ?
C35C H35I 0.9800 . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C37C H37G 0.9800 . ?
C37C H37H 0.9800 . ?
C37C H37I 0.9800 . ?
C38 C43 1.369(5) . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hf1 C17 73.76(7) . . ?
N1 Hf1 Cl1 106.07(5) . . ?
C17 Hf1 Cl1 120.28(5) . . ?
N1 Hf1 Cl2 108.36(5) . . ?
C17 Hf1 Cl2 133.71(5) . . ?
Cl1 Hf1 Cl2 103.89(2) . . ?
N1 Hf1 C21 89.90(7) . . ?
C17 Hf1 C21 35.62(7) . . ?
Cl1 Hf1 C21 146.16(5) . . ?
Cl2 Hf1 C21 98.78(5) . . ?
N1 Hf1 C18 99.76(7) . . ?
C17 Hf1 C18 34.60(7) . . ?
Cl1 Hf1 C18 91.55(5) . . ?
Cl2 Hf1 C18 142.27(5) . . ?
C21 Hf1 C18 55.86(7) . . ?
N1 Hf1 C20 123.02(7) . . ?
C17 Hf1 C20 57.21(7) . . ?
Cl1 Hf1 C20 122.17(5) . . ?
Cl2 Hf1 C20 88.85(5) . . ?
C21 Hf1 C20 33.17(6) . . ?
C18 Hf1 C20 54.29(7) . . ?
N1 Hf1 C19 129.59(7) . . ?
C17 Hf1 C19 56.46(7) . . ?
Cl1 Hf1 C19 93.35(5) . . ?
Cl2 Hf1 C19 111.32(5) . . ?
C21 Hf1 C19 54.68(7) . . ?
C18 Hf1 C19 32.34(6) . . ?
C20 Hf1 C19 32.24(7) . . ?
N1 Hf1 Si1 35.11(5) . . ?
C17 Hf1 Si1 39.18(5) . . ?
Cl1 Hf1 Si1 114.106(19) . . ?
Cl2 Hf1 Si1 132.40(2) . . ?
C21 Hf1 Si1 63.98(5) . . ?
C18 Hf1 Si1 65.82(5) . . ?
C20 Hf1 Si1 94.01(5) . . ?
C19 Hf1 Si1 94.48(5) . . ?
N1 Si1 C17 93.92(9) . . ?
N1 Si1 C11 111.9(3) . . ?
C17 Si1 C11 111.0(4) . . ?
N1 Si1 C5 120.24(10) . . ?
C17 Si1 C5 109.38(10) . . ?
C11 Si1 C5 109.3(3) . . ?
N1 Si1 C11C 110.8(2) . . ?
C17 Si1 C11C 114.8(3) . . ?
C5 Si1 C11C 107.5(3) . . ?
N1 Si1 C11B 112.9(3) . . ?
C17 Si1 C11B 108.7(3) . . ?
C5 Si1 C11B 110.1(3) . . ?
N1 Si1 Hf1 42.14(6) . . ?
C17 Si1 Hf1 52.53(6) . . ?
C11 Si1 Hf1 115.6(3) . . ?
C5 Si1 Hf1 135.06(7) . . ?
C11C Si1 Hf1 117.4(2) . . ?
C11B Si1 Hf1 114.7(3) . . ?
C1 N1 Si1 130.04(14) . . ?
C1 N1 Hf1 127.19(14) . . ?
Si1 N1 Hf1 102.75(9) . . ?
N1 C1 C3 108.74(18) . . ?
N1 C1 C2 109.63(18) . . ?
C3 C1 C2 109.0(2) . . ?
N1 C1 C4 111.20(19) . . ?
C3 C1 C4 110.1(2) . . ?
C2 C1 C4 108.2(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 116.7(2) . . ?
C6 C5 Si1 126.44(19) . . ?
C10 C5 Si1 116.73(18) . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 Si1 123.1(5) . . ?
C16 C11 Si1 116.7(5) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C12B C11B C16B 120.0 . . ?
C12B C11B Si1 117.7(5) . . ?
C16B C11B Si1 121.8(5) . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C11B C16B H16B 120.0 . . ?
C12C C11C C16C 120.0 . . ?
C12C C11C Si1 118.1(4) . . ?
C16C C11C Si1 121.9(4) . . ?
C11C C12C C13C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C15C C16C C11C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C11C C16C H16C 120.0 . . ?
C18 C17 C21 105.24(17) . . ?
C18 C17 Si1 128.30(15) . . ?
C21 C17 Si1 119.71(15) . . ?
C18 C17 Hf1 79.20(12) . . ?
C21 C17 Hf1 75.30(11) . . ?
Si1 C17 Hf1 88.29(8) . . ?
C30 C18 C19 119.06(19) . . ?
C30 C18 C17 131.23(19) . . ?
C19 C18 C17 109.63(18) . . ?
C30 C18 Hf1 120.41(14) . . ?
C19 C18 Hf1 77.82(12) . . ?
C17 C18 Hf1 66.20(11) . . ?
C33 C19 C18 119.9(2) . . ?
C33 C19 C20 132.1(2) . . ?
C18 C19 C20 107.96(18) . . ?
C33 C19 Hf1 124.51(15) . . ?
C18 C19 Hf1 69.84(12) . . ?
C20 C19 Hf1 72.63(12) . . ?
C25 C20 C21 119.5(2) . . ?
C25 C20 C19 133.2(2) . . ?
C21 C20 C19 107.31(18) . . ?
C25 C20 Hf1 121.92(15) . . ?
C21 C20 Hf1 67.28(11) . . ?
C19 C20 Hf1 75.13(12) . . ?
C22 C21 C20 119.00(19) . . ?
C22 C21 C17 130.83(19) . . ?
C20 C21 C17 109.62(18) . . ?
C22 C21 Hf1 111.75(14) . . ?
C20 C21 Hf1 79.55(12) . . ?
C17 C21 Hf1 69.09(11) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 118.4(2) . . ?
C22 C23 C26 119.0(2) . . ?
C24 C23 C26 122.6(2) . . ?
C25 C24 C23 122.7(2) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C20 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
C28 C26 C23 108.59(19) . . ?
C28 C26 C27 109.4(2) . . ?
C23 C26 C27 109.86(19) . . ?
C28 C26 C29 108.6(2) . . ?
C23 C26 C29 112.3(2) . . ?
C27 C26 C29 108.0(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C18 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C18 C30 H30 119.8 . . ?
C30 C31 C32 119.2(2) . . ?
C30 C31 C34 122.4(2) . . ?
C32 C31 C34 118.4(2) . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C19 119.0(2) . . ?
C32 C33 H33 120.5 . . ?
C19 C33 H33 120.5 . . ?
C35B C34 C37B 111.7(5) . . ?
C36 C34 C35 110.7(4) . . ?
C36C C34 C37C 111.5(4) . . ?
C36 C34 C37 109.2(3) . . ?
C35 C34 C37 107.0(4) . . ?
C35B C34 C31 113.2(4) . . ?
C36C C34 C31 114.5(4) . . ?
C37B C34 C31 117.2(5) . . ?
C36 C34 C31 110.3(3) . . ?
C35 C34 C31 114.1(3) . . ?
C37C C34 C31 113.3(5) . . ?
C37 C34 C31 105.2(3) . . ?
C35B C34 C36B 107.0(5) . . ?
C37B C34 C36B 107.0(4) . . ?
C31 C34 C36B 99.3(4) . . ?
C36C C34 C35C 107.1(4) . . ?
C37C C34 C35C 103.3(4) . . ?
C31 C34 C35C 106.2(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34 C37B H37D 109.5 . . ?
C34 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C34 C35C H35G 109.5 . . ?
C34 C35C H35H 109.5 . . ?
H35G C35C H35H 109.5 . . ?
C34 C35C H35I 109.5 . . ?
H35G C35C H35I 109.5 . . ?
H35H C35C H35I 109.5 . . ?
C34 C36C H36G 109.5 . . ?
C34 C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C34 C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C34 C37C H37G 109.5 . . ?
C34 C37C H37H 109.5 . . ?
H37G C37C H37H 109.5 . . ?
C34 C37C H37I 109.5 . . ?
H37G C37C H37I 109.5 . . ?
H37H C37C H37I 109.5 . . ?
C43 C38 C39 120.5(3) . . ?
C43 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.0(3) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C38 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?

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
C17 Si1 N1 C1 -171.61(19) . . . . ?
C11 Si1 N1 C1 73.8(4) . . . . ?
C5 Si1 N1 C1 -56.5(2) . . . . ?
C11C Si1 N1 C1 70.0(4) . . . . ?
C11B Si1 N1 C1 76.2(4) . . . . ?
Hf1 Si1 N1 C1 178.3(2) . . . . ?
C17 Si1 N1 Hf1 10.08(10) . . . . ?
C11 Si1 N1 Hf1 -104.5(4) . . . . ?
C5 Si1 N1 Hf1 125.23(10) . . . . ?
C11C Si1 N1 Hf1 -108.3(3) . . . . ?
C11B Si1 N1 Hf1 -102.1(3) . . . . ?
Si1 N1 C1 C3 92.8(2) . . . . ?
Hf1 N1 C1 C3 -89.2(2) . . . . ?
Si1 N1 C1 C2 -148.05(18) . . . . ?
Hf1 N1 C1 C2 29.9(3) . . . . ?
Si1 N1 C1 C4 -28.5(3) . . . . ?
Hf1 N1 C1 C4 149.42(16) . . . . ?
N1 Si1 C5 C6 41.5(3) . . . . ?
C17 Si1 C5 C6 148.3(2) . . . . ?
C11 Si1 C5 C6 -90.0(4) . . . . ?
C11C Si1 C5 C6 -86.5(4) . . . . ?
C11B Si1 C5 C6 -92.4(4) . . . . ?
Hf1 Si1 C5 C6 92.3(2) . . . . ?
N1 Si1 C5 C10 -141.95(18) . . . . ?
C17 Si1 C5 C10 -35.2(2) . . . . ?
C11 Si1 C5 C10 86.6(4) . . . . ?
C11C Si1 C5 C10 90.1(3) . . . . ?
C11B Si1 C5 C10 84.2(3) . . . . ?
Hf1 Si1 C5 C10 -91.1(2) . . . . ?
C10 C5 C6 C7 1.0(4) . . . . ?
Si1 C5 C6 C7 177.6(2) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C5 -0.9(4) . . . . ?
C6 C5 C10 C9 0.1(4) . . . . ?
Si1 C5 C10 C9 -176.8(2) . . . . ?
N1 Si1 C11 C12 -164.9(5) . . . . ?
C17 Si1 C11 C12 91.6(7) . . . . ?
C5 Si1 C11 C12 -29.1(7) . . . . ?
Hf1 Si1 C11 C12 149.1(5) . . . . ?
N1 Si1 C11 C16 20.4(4) . . . . ?
C17 Si1 C11 C16 -83.1(3) . . . . ?
C5 Si1 C11 C16 156.1(3) . . . . ?
Hf1 Si1 C11 C16 -25.7(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
Si1 C11 C12 C13 -174.6(8) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
Si1 C11 C16 C15 174.9(7) . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
Si1 C11B C12B C13B -172.0(6) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
Si1 C11B C16B C15B 171.7(6) . . . . ?
N1 Si1 C11C C12C -153.2(4) . . . . ?
C17 Si1 C11C C12C 101.9(4) . . . . ?
C5 Si1 C11C C12C -20.0(5) . . . . ?
Hf1 Si1 C11C C12C 160.9(3) . . . . ?
N1 Si1 C11C C16C 29.4(3) . . . . ?
C17 Si1 C11C C16C -75.4(3) . . . . ?
C5 Si1 C11C C16C 162.7(2) . . . . ?
Hf1 Si1 C11C C16C -16.4(4) . . . . ?
C16C C11C C12C C13C 0.0 . . . . ?
Si1 C11C C12C C13C -177.4(5) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C C11C 0.0 . . . . ?
C12C C11C C16C C15C 0.0 . . . . ?
Si1 C11C C16C C15C 177.3(6) . . . . ?
N1 Si1 C17 C18 -83.29(19) . . . . ?
C11 Si1 C17 C18 32.0(4) . . . . ?
C5 Si1 C17 C18 152.70(18) . . . . ?
C11C Si1 C17 C18 31.8(3) . . . . ?
C11B Si1 C17 C18 32.5(3) . . . . ?
Hf1 Si1 C17 C18 -74.78(18) . . . . ?
N1 Si1 C17 C21 63.47(17) . . . . ?
C11 Si1 C17 C21 178.8(3) . . . . ?
C5 Si1 C17 C21 -60.54(18) . . . . ?
C11C Si1 C17 C21 178.6(3) . . . . ?
C11B Si1 C17 C21 179.3(3) . . . . ?
Hf1 Si1 C17 C21 71.98(15) . . . . ?
N1 Si1 C17 Hf1 -8.51(8) . . . . ?
C11 Si1 C17 Hf1 106.8(3) . . . . ?
C5 Si1 C17 Hf1 -132.51(9) . . . . ?
C11C Si1 C17 Hf1 106.6(3) . . . . ?
C11B Si1 C17 Hf1 107.3(3) . . . . ?
C21 C17 C18 C30 178.2(2) . . . . ?
Si1 C17 C18 C30 -31.3(3) . . . . ?
Hf1 C17 C18 C30 -110.4(2) . . . . ?
C21 C17 C18 C19 -5.1(2) . . . . ?
Si1 C17 C18 C19 145.38(17) . . . . ?
Hf1 C17 C18 C19 66.29(15) . . . . ?
C21 C17 C18 Hf1 -71.35(13) . . . . ?
Si1 C17 C18 Hf1 79.08(16) . . . . ?
C30 C18 C19 C33 -0.8(3) . . . . ?
C17 C18 C19 C33 -178.00(19) . . . . ?
Hf1 C18 C19 C33 -119.02(19) . . . . ?
C30 C18 C19 C20 -178.76(19) . . . . ?
C17 C18 C19 C20 4.1(2) . . . . ?
Hf1 C18 C19 C20 63.04(15) . . . . ?
C30 C18 C19 Hf1 118.20(19) . . . . ?
C17 C18 C19 Hf1 -58.99(14) . . . . ?
C33 C19 C20 C25 1.1(4) . . . . ?
C18 C19 C20 C25 178.7(2) . . . . ?
Hf1 C19 C20 C25 -120.1(3) . . . . ?
C33 C19 C20 C21 -178.9(2) . . . . ?
C18 C19 C20 C21 -1.3(2) . . . . ?
Hf1 C19 C20 C21 59.92(14) . . . . ?
C33 C19 C20 Hf1 121.2(2) . . . . ?
C18 C19 C20 Hf1 -61.25(14) . . . . ?
C25 C20 C21 C22 5.8(3) . . . . ?
C19 C20 C21 C22 -174.23(19) . . . . ?
Hf1 C20 C21 C22 -109.19(19) . . . . ?
C25 C20 C21 C17 178.14(19) . . . . ?
C19 C20 C21 C17 -1.9(2) . . . . ?
Hf1 C20 C21 C17 63.19(14) . . . . ?
C25 C20 C21 Hf1 114.95(19) . . . . ?
C19 C20 C21 Hf1 -65.05(15) . . . . ?
C18 C17 C21 C22 175.4(2) . . . . ?
Si1 C17 C21 C22 21.9(3) . . . . ?
Hf1 C17 C21 C22 101.2(2) . . . . ?
C18 C17 C21 C20 4.2(2) . . . . ?
Si1 C17 C21 C20 -149.30(15) . . . . ?
Hf1 C17 C21 C20 -69.98(15) . . . . ?
C18 C17 C21 Hf1 74.20(13) . . . . ?
Si1 C17 C21 Hf1 -79.32(13) . . . . ?
C20 C21 C22 C23 -4.7(3) . . . . ?
C17 C21 C22 C23 -175.2(2) . . . . ?
Hf1 C21 C22 C23 -94.6(2) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C21 C22 C23 C26 179.4(2) . . . . ?
C22 C23 C24 C25 1.6(3) . . . . ?
C26 C23 C24 C25 -176.6(2) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C21 C20 C25 C24 -3.2(3) . . . . ?
C19 C20 C25 C24 176.8(2) . . . . ?
Hf1 C20 C25 C24 77.0(2) . . . . ?
C22 C23 C26 C28 -69.6(3) . . . . ?
C24 C23 C26 C28 108.7(2) . . . . ?
C22 C23 C26 C27 50.0(3) . . . . ?
C24 C23 C26 C27 -131.7(2) . . . . ?
C22 C23 C26 C29 170.3(2) . . . . ?
C24 C23 C26 C29 -11.5(3) . . . . ?
C19 C18 C30 C31 1.2(3) . . . . ?
C17 C18 C30 C31 177.7(2) . . . . ?
Hf1 C18 C30 C31 93.9(2) . . . . ?
C18 C30 C31 C32 -1.0(3) . . . . ?
C18 C30 C31 C34 177.5(2) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C34 C31 C32 C33 -178.2(2) . . . . ?
C31 C32 C33 C19 0.2(4) . . . . ?
C18 C19 C33 C32 0.1(3) . . . . ?
C20 C19 C33 C32 177.5(2) . . . . ?
Hf1 C19 C33 C32 -84.9(3) . . . . ?
C30 C31 C34 C35B -12.6(5) . . . . ?
C32 C31 C34 C35B 165.9(5) . . . . ?
C30 C31 C34 C36C -91.6(5) . . . . ?
C32 C31 C34 C36C 86.9(5) . . . . ?
C30 C31 C34 C37B 119.6(5) . . . . ?
C32 C31 C34 C37B -61.9(5) . . . . ?
C30 C31 C34 C36 -113.7(4) . . . . ?
C32 C31 C34 C36 64.8(4) . . . . ?
C30 C31 C34 C35 11.7(4) . . . . ?
C32 C31 C34 C35 -169.8(4) . . . . ?
C30 C31 C34 C37C 139.1(5) . . . . ?
C32 C31 C34 C37C -42.5(5) . . . . ?
C30 C31 C34 C37 128.6(4) . . . . ?
C32 C31 C34 C37 -52.9(4) . . . . ?
C30 C31 C34 C36B -125.7(4) . . . . ?
C32 C31 C34 C36B 52.7(4) . . . . ?
C30 C31 C34 C35C 26.4(4) . . . . ?
C32 C31 C34 C35C -155.2(4) . . . . ?
C43 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C41 C42 C43 C38 -0.5(5) . . . . ?
C39 C38 C43 C42 0.6(5) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_EAK97
_database_code_depnum_ccdc_archive 'CCDC 2497781'
loop_
_audit_author_name
_audit_author_address
'CORDIER Marie'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 07 juin 2023                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H39 Cl2 Hf N Si'
_chemical_formula_sum            'C27 H39 Cl2 Hf N Si'
_chemical_formula_weight         655.07
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   13.1859(14)
_cell_length_b                   20.6732(19)
_cell_length_c                   22.013(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.640(4)
_cell_angle_gamma                90
_cell_volume                     5805.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9151
_cell_measurement_theta_min      2.3735
_cell_measurement_theta_max      27.4554
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0374818
_diffrn_orient_matrix_UB_21      -0.0680849
_diffrn_orient_matrix_UB_31      -0.0101746
_diffrn_orient_matrix_UB_12      0.0207946
_diffrn_orient_matrix_UB_22      -0.0049634
_diffrn_orient_matrix_UB_32      -0.0433909
_diffrn_orient_matrix_UB_13      0.0291168
_diffrn_orient_matrix_UB_23      -0.0323295
_diffrn_orient_matrix_UB_33      0.0176519


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2624
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.682

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0293
_diffrn_reflns_av_r_equivalents  0.0386
_diffrn_reflns_number            64401
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             13220
_reflns_number_gt                11631
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0058P)²+7.5767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13220
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0499
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.088

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1.04865(2) 0.22934(2) 0.27402(2) 0.01911(3) Uani 1 1 d . . . . .
Cl1 Cl 1.18629(6) 0.25536(4) 0.36251(4) 0.03273(17) Uani 1 1 d . . . . .
Cl2 Cl 1.11836(6) 0.25712(4) 0.18827(4) 0.03216(17) Uani 1 1 d . . . . .
Si1 Si 0.82137(6) 0.23875(4) 0.26531(4) 0.02031(16) Uani 1 1 d . . . . .
N1 N 0.92768(18) 0.29049(11) 0.26855(12) 0.0216(5) Uani 1 1 d . . . . .
C1 C 0.9241(2) 0.36270(14) 0.26341(17) 0.0297(7) Uani 1 1 d . . . . .
C2 C 1.0330(3) 0.39047(17) 0.2901(3) 0.0585(13) Uani 1 1 d . . . . .
H2A H 1.058328 0.377716 0.334242 0.088 Uiso 1 1 calc R U . . .
H2B H 1.030100 0.437764 0.287105 0.088 Uiso 1 1 calc R U . . .
H2C H 1.080878 0.373844 0.266234 0.088 Uiso 1 1 calc R U . . .
C3 C 0.8870(4) 0.38122(19) 0.1937(2) 0.0575(11) Uani 1 1 d . . . . .
H3A H 0.932795 0.360953 0.170393 0.086 Uiso 1 1 calc R U . . .
H3B H 0.889604 0.428334 0.189433 0.086 Uiso 1 1 calc R U . . .
H3C H 0.814863 0.366180 0.176821 0.086 Uiso 1 1 calc R U . . .
C4 C 0.8495(3) 0.39044(16) 0.2990(2) 0.0457(10) Uani 1 1 d . . . . .
H4A H 0.778236 0.375135 0.279852 0.069 Uiso 1 1 calc R U . . .
H4B H 0.851129 0.437780 0.297163 0.069 Uiso 1 1 calc R U . . .
H4C H 0.870940 0.376323 0.342850 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7603(2) 0.24560(15) 0.33288(16) 0.0298(7) Uani 1 1 d . . . . .
H5A H 0.814527 0.255524 0.371196 0.045 Uiso 1 1 calc R U . . .
H5B H 0.726320 0.204580 0.338277 0.045 Uiso 1 1 calc R U . . .
H5C H 0.707899 0.280272 0.324620 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7159(2) 0.24608(16) 0.19144(16) 0.0324(7) Uani 1 1 d . . . . .
H6A H 0.675456 0.285601 0.192813 0.049 Uiso 1 1 calc R U . . .
H6B H 0.669362 0.208457 0.187005 0.049 Uiso 1 1 calc R U . . .
H6C H 0.747195 0.248057 0.155576 0.049 Uiso 1 1 calc R U . . .
C7 C 0.9019(2) 0.16325(13) 0.26982(13) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.9765(2) 0.14134(13) 0.32674(14) 0.0213(6) Uani 1 1 d . . . . .
C9 C 1.0627(2) 0.10898(13) 0.31103(15) 0.0249(6) Uani 1 1 d . . . . .
C10 C 1.0420(2) 0.10690(14) 0.24383(15) 0.0258(6) Uani 1 1 d . . . . .
C11 C 0.9426(2) 0.13804(13) 0.21858(14) 0.0229(6) Uani 1 1 d . . . . .
C12 C 0.9798(2) 0.15110(13) 0.39109(14) 0.0236(6) Uani 1 1 d . . . . .
H12 H 0.924004 0.173345 0.402122 0.028 Uiso 1 1 calc R U . . .
C13 C 1.0629(2) 0.12875(14) 0.43775(15) 0.0274(7) Uani 1 1 d . . . . .
C14 C 1.1459(3) 0.09494(15) 0.42023(16) 0.0338(7) Uani 1 1 d . . . . .
H14 H 1.202537 0.078748 0.452353 0.041 Uiso 1 1 calc R U . . .
C15 C 1.1466(3) 0.08517(15) 0.35935(16) 0.0321(7) Uani 1 1 d . . . . .
H15 H 1.202967 0.062570 0.349267 0.039 Uiso 1 1 calc R U . . .
C16 C 1.0728(3) 0.14209(16) 0.50722(15) 0.0313(7) Uani 1 1 d . . . . .
C17 C 1.1663(3) 0.1877(2) 0.53066(18) 0.0475(9) Uani 1 1 d . . . . .
H17A H 1.230717 0.166289 0.526765 0.071 Uiso 1 1 calc R U . . .
H17B H 1.172560 0.198603 0.574777 0.071 Uiso 1 1 calc R U . . .
H17C H 1.155509 0.227328 0.505414 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9747(3) 0.17428(19) 0.51857(16) 0.0404(8) Uani 1 1 d . . . . .
H18A H 0.960949 0.214744 0.494719 0.061 Uiso 1 1 calc R U . . .
H18B H 0.985733 0.183540 0.563434 0.061 Uiso 1 1 calc R U . . .
H18C H 0.914632 0.145155 0.504840 0.061 Uiso 1 1 calc R U . . .
C19 C 1.0909(4) 0.0794(2) 0.5457(2) 0.0579(11) Uani 1 1 d . . . . .
H19A H 1.030451 0.050674 0.531251 0.087 Uiso 1 1 calc R U . . .
H19B H 1.099556 0.089549 0.590173 0.087 Uiso 1 1 calc R U . . .
H19C H 1.154184 0.057893 0.540142 0.087 Uiso 1 1 calc R U . . .
C20 C 0.9039(2) 0.14218(14) 0.15212(14) 0.0250(6) Uani 1 1 d . . . . .
H20 H 0.840128 0.164425 0.134623 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9582(3) 0.11416(14) 0.11298(15) 0.0294(7) Uani 1 1 d . . . . .
C22 C 1.0555(3) 0.08268(15) 0.13986(16) 0.0332(7) Uani 1 1 d . . . . .
H22 H 1.092282 0.063186 0.112665 0.040 Uiso 1 1 calc R U . . .
C23 C 1.0976(3) 0.07950(15) 0.20285(16) 0.0321(7) Uani 1 1 d . . . . .
H23 H 1.163483 0.059180 0.219195 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9155(3) 0.11328(17) 0.04159(16) 0.0368(8) Uani 1 1 d . . . . .
C25 C 0.8212(3) 0.1585(2) 0.01977(18) 0.0513(10) Uani 1 1 d . . . . .
H25A H 0.764173 0.144176 0.037707 0.077 Uiso 1 1 calc R U . . .
H25B H 0.797580 0.157627 -0.026161 0.077 Uiso 1 1 calc R U . . .
H25C H 0.841697 0.202710 0.033799 0.077 Uiso 1 1 calc R U . . .
C26 C 1.0011(3) 0.1335(2) 0.00946(19) 0.0481(10) Uani 1 1 d . . . . .
H26A H 1.028423 0.176124 0.024952 0.072 Uiso 1 1 calc R U . . .
H26B H 0.971458 0.135553 -0.036051 0.072 Uiso 1 1 calc R U . . .
H26C H 1.058107 0.101744 0.018963 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8803(4) 0.0434(2) 0.0222(2) 0.0582(12) Uani 1 1 d . . . . .
H27A H 0.939019 0.013753 0.037758 0.087 Uiso 1 1 calc R U . . .
H27B H 0.857335 0.040631 -0.023669 0.087 Uiso 1 1 calc R U . . .
H27C H 0.822042 0.031619 0.040235 0.087 Uiso 1 1 calc R U . . .
Hf2 Hf 0.45312(2) 0.02036(2) 0.23923(2) 0.02080(3) Uani 1 1 d . . . . .
Cl3 Cl 0.37252(6) -0.00895(4) 0.32022(4) 0.03415(18) Uani 1 1 d . . . . .
Cl4 Cl 0.32299(6) -0.00378(4) 0.14620(4) 0.03357(17) Uani 1 1 d . . . . .
Si2 Si 0.67810(6) 0.01144(4) 0.24071(4) 0.02132(16) Uani 1 1 d . . . . .
N2 N 0.57468(17) -0.04040(11) 0.24432(12) 0.0206(5) Uani 1 1 d . . . . .
C28 C 0.5800(2) -0.11215(14) 0.25258(16) 0.0272(7) Uani 1 1 d . . . . .
C29 C 0.6195(3) -0.12796(17) 0.32226(19) 0.0458(9) Uani 1 1 d . . . . .
H29A H 0.691164 -0.111639 0.337911 0.069 Uiso 1 1 calc R U . . .
H29B H 0.618989 -0.174940 0.328146 0.069 Uiso 1 1 calc R U . . .
H29C H 0.573788 -0.107476 0.345486 0.069 Uiso 1 1 calc R U . . .
C30 C 0.4715(3) -0.14155(16) 0.2274(2) 0.0444(10) Uani 1 1 d . . . . .
H30A H 0.423509 -0.124009 0.250789 0.067 Uiso 1 1 calc R U . . .
H30B H 0.475724 -0.188642 0.232522 0.067 Uiso 1 1 calc R U . . .
H30C H 0.445440 -0.130889 0.182822 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6535(3) -0.14153(16) 0.2161(2) 0.0423(9) Uani 1 1 d . . . . .
H31A H 0.627607 -0.131087 0.171395 0.063 Uiso 1 1 calc R U . . .
H31B H 0.655722 -0.188603 0.221499 0.063 Uiso 1 1 calc R U . . .
H31C H 0.724090 -0.123701 0.231941 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7972(2) 0.00355(15) 0.30681(16) 0.0309(7) Uani 1 1 d . . . . .
H32A H 0.776616 0.001437 0.346549 0.046 Uiso 1 1 calc R U . . .
H32B H 0.842764 0.041076 0.307272 0.046 Uiso 1 1 calc R U . . .
H32C H 0.834899 -0.036026 0.301461 0.046 Uiso 1 1 calc R U . . .
C33 C 0.7208(2) 0.00555(16) 0.16636(16) 0.0316(7) Uani 1 1 d . . . . .
H33A H 0.770349 -0.030372 0.169406 0.047 Uiso 1 1 calc R U . . .
H33B H 0.754933 0.046020 0.159424 0.047 Uiso 1 1 calc R U . . .
H33C H 0.659611 -0.002098 0.131166 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5999(2) 0.08651(13) 0.24330(15) 0.0234(6) Uani 1 1 d . . . . .
C35 C 0.5655(2) 0.10623(14) 0.29863(16) 0.0260(6) Uani 1 1 d . . . . .
C36 C 0.4672(2) 0.13917(14) 0.27972(16) 0.0299(7) Uani 1 1 d . . . . .
C37 C 0.4396(2) 0.14300(14) 0.21222(16) 0.0291(7) Uani 1 1 d . . . . .
C38 C 0.5220(2) 0.11331(13) 0.19035(15) 0.0257(6) Uani 1 1 d . . . . .
C39 C 0.6088(2) 0.09488(14) 0.36330(16) 0.0283(7) Uani 1 1 d . . . . .
H39 H 0.672101 0.070902 0.376280 0.034 Uiso 1 1 calc R U . . .
C40 C 0.5611(3) 0.11792(15) 0.40791(16) 0.0316(7) Uani 1 1 d . . . . .
C41 C 0.4644(3) 0.15258(16) 0.38740(18) 0.0383(8) Uani 1 1 d . . . . .
H41 H 0.431590 0.168995 0.417968 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4181(3) 0.16276(15) 0.32553(18) 0.0365(8) Uani 1 1 d . . . . .
H42 H 0.353490 0.185462 0.313219 0.044 Uiso 1 1 calc R U . . .
C43 C 0.6103(3) 0.11067(18) 0.47834(17) 0.0408(8) Uani 1 1 d . . . . .
C44 C 0.6905(3) 0.0546(2) 0.49250(19) 0.0554(11) Uani 1 1 d . . . . .
H44A H 0.657557 0.014912 0.472325 0.083 Uiso 1 1 calc R U . . .
H44B H 0.713786 0.047859 0.537986 0.083 Uiso 1 1 calc R U . . .
H44C H 0.751018 0.065366 0.476174 0.083 Uiso 1 1 calc R U . . .
C45 C 0.5264(4) 0.0981(2) 0.5143(2) 0.0667(13) Uani 1 1 d . . . . .
H45A H 0.481777 0.136435 0.511692 0.100 Uiso 1 1 calc R U . . .
H45B H 0.560528 0.088912 0.558403 0.100 Uiso 1 1 calc R U . . .
H45C H 0.483438 0.060980 0.495732 0.100 Uiso 1 1 calc R U . . .
C46 C 0.6684(3) 0.1742(2) 0.5018(2) 0.0550(11) Uani 1 1 d . . . . .
H46A H 0.725318 0.180630 0.481096 0.083 Uiso 1 1 calc R U . . .
H46B H 0.697530 0.171918 0.547309 0.083 Uiso 1 1 calc R U . . .
H46C H 0.619228 0.210564 0.491766 0.083 Uiso 1 1 calc R U . . .
C47 C 0.5126(2) 0.11104(14) 0.12457(15) 0.0274(7) Uani 1 1 d . . . . .
H47 H 0.565815 0.090434 0.109438 0.033 Uiso 1 1 calc R U . . .
C48 C 0.4280(2) 0.13811(15) 0.08236(16) 0.0314(7) Uani 1 1 d . . . . .
C49 C 0.3483(3) 0.16827(15) 0.10656(17) 0.0355(8) Uani 1 1 d . . . . .
H49 H 0.289905 0.187288 0.077745 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3526(3) 0.17085(15) 0.16861(18) 0.0358(8) Uani 1 1 d . . . . .
H50 H 0.298032 0.191047 0.182775 0.043 Uiso 1 1 calc R U . . .
C51 C 0.4158(3) 0.13759(17) 0.01149(17) 0.0356(8) Uani 1 1 d . . . . .
C52 C 0.5044(3) 0.1016(2) -0.0068(2) 0.0632(13) Uani 1 1 d . . . . .
H52A H 0.570749 0.124159 0.010721 0.095 Uiso 1 1 calc R U . . .
H52B H 0.490678 0.100121 -0.052607 0.095 Uiso 1 1 calc R U . . .
H52C H 0.508790 0.057469 0.009889 0.095 Uiso 1 1 calc R U . . .
C53 C 0.3115(3) 0.1049(2) -0.0206(2) 0.0506(10) Uani 1 1 d . . . . .
H53A H 0.312388 0.059964 -0.006411 0.076 Uiso 1 1 calc R U . . .
H53B H 0.301710 0.105891 -0.066222 0.076 Uiso 1 1 calc R U . . .
H53C H 0.253738 0.128127 -0.009640 0.076 Uiso 1 1 calc R U . . .
C54 C 0.4142(3) 0.20760(19) -0.0116(2) 0.0563(12) Uani 1 1 d . . . . .
H54A H 0.353434 0.230149 -0.003672 0.084 Uiso 1 1 calc R U . . .
H54B H 0.409504 0.207844 -0.056749 0.084 Uiso 1 1 calc R U . . .
H54C H 0.478636 0.229580 0.010842 0.084 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 N1 2.015(2) . ?
Hf1 C7 2.351(3) . ?
Hf1 Cl1 2.3645(8) . ?
Hf1 Cl2 2.3696(8) . ?
Hf1 C8 2.474(3) . ?
Hf1 C11 2.479(3) . ?
Hf1 C9 2.610(3) . ?
Hf1 C10 2.613(3) . ?
Hf1 Si1 2.9607(8) . ?
Si1 N1 1.750(2) . ?
Si1 C6 1.860(3) . ?
Si1 C5 1.867(3) . ?
Si1 C7 1.876(3) . ?
N1 C1 1.497(4) . ?
C1 C4 1.516(4) . ?
C1 C2 1.520(5) . ?
C1 C3 1.537(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.455(4) . ?
C7 C11 1.462(4) . ?
C8 C12 1.420(4) . ?
C8 C9 1.435(4) . ?
C9 C15 1.416(4) . ?
C9 C10 1.436(4) . ?
C10 C23 1.417(4) . ?
C10 C11 1.440(4) . ?
C11 C20 1.425(4) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.431(4) . ?
C13 C16 1.527(4) . ?
C14 C15 1.358(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C18 1.530(4) . ?
C16 C19 1.533(5) . ?
C16 C17 1.534(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(5) . ?
C21 C24 1.530(5) . ?
C22 C23 1.359(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.532(5) . ?
C24 C26 1.534(5) . ?
C24 C27 1.543(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Hf2 N2 2.017(2) . ?
Hf2 C34 2.353(3) . ?
Hf2 Cl4 2.3688(8) . ?
Hf2 Cl3 2.3733(8) . ?
Hf2 C35 2.465(3) . ?
Hf2 C38 2.484(3) . ?
Hf2 C37 2.600(3) . ?
Hf2 C36 2.603(3) . ?
Hf2 Si2 2.9643(8) . ?
Si2 N2 1.752(2) . ?
Si2 C32 1.858(3) . ?
Si2 C33 1.865(3) . ?
Si2 C34 1.872(3) . ?
N2 C28 1.494(3) . ?
C28 C30 1.525(4) . ?
C28 C29 1.525(5) . ?
C28 C31 1.532(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C38 1.455(4) . ?
C34 C35 1.461(4) . ?
C35 C39 1.413(5) . ?
C35 C36 1.430(4) . ?
C36 C42 1.416(5) . ?
C36 C37 1.440(5) . ?
C37 C50 1.418(4) . ?
C37 C38 1.433(4) . ?
C38 C47 1.423(5) . ?
C39 C40 1.379(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.432(5) . ?
C40 C43 1.529(5) . ?
C41 C42 1.361(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C45 1.536(5) . ?
C43 C46 1.543(5) . ?
C43 C44 1.547(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.378(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.435(5) . ?
C48 C51 1.527(5) . ?
C49 C50 1.354(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.522(5) . ?
C51 C54 1.532(5) . ?
C51 C53 1.534(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
N1 Hf1 C7 74.40(9) . . ?
N1 Hf1 Cl1 109.73(7) . . ?
C7 Hf1 Cl1 128.11(7) . . ?
N1 Hf1 Cl2 105.13(7) . . ?
C7 Hf1 Cl2 126.20(7) . . ?
Cl1 Hf1 Cl2 103.27(3) . . ?
N1 Hf1 C8 95.55(9) . . ?
C7 Hf1 C8 34.99(9) . . ?
Cl1 Hf1 C8 95.00(7) . . ?
Cl2 Hf1 C8 145.55(7) . . ?
N1 Hf1 C11 96.23(9) . . ?
C7 Hf1 C11 35.11(9) . . ?
Cl1 Hf1 C11 143.03(7) . . ?
Cl2 Hf1 C11 94.40(7) . . ?
C8 Hf1 C11 55.59(10) . . ?
N1 Hf1 C9 127.54(9) . . ?
C7 Hf1 C9 56.71(9) . . ?
Cl1 Hf1 C9 88.89(7) . . ?
Cl2 Hf1 C9 117.94(7) . . ?
C8 Hf1 C9 32.64(9) . . ?
C11 Hf1 C9 54.17(9) . . ?
N1 Hf1 C10 128.12(9) . . ?
C7 Hf1 C10 56.81(9) . . ?
Cl1 Hf1 C10 113.54(7) . . ?
Cl2 Hf1 C10 91.56(7) . . ?
C8 Hf1 C10 54.18(9) . . ?
C11 Hf1 C10 32.72(9) . . ?
C9 Hf1 C10 31.91(9) . . ?
N1 Hf1 Si1 35.09(7) . . ?
C7 Hf1 Si1 39.30(7) . . ?
Cl1 Hf1 Si1 126.30(3) . . ?
Cl2 Hf1 Si1 121.51(3) . . ?
C8 Hf1 Si1 64.88(7) . . ?
C11 Hf1 Si1 65.30(7) . . ?
C9 Hf1 Si1 94.22(7) . . ?
C10 Hf1 Si1 94.51(7) . . ?
N1 Si1 C6 113.59(14) . . ?
N1 Si1 C5 115.07(13) . . ?
C6 Si1 C5 108.20(15) . . ?
N1 Si1 C7 93.97(11) . . ?
C6 Si1 C7 113.72(14) . . ?
C5 Si1 C7 111.92(14) . . ?
N1 Si1 Hf1 41.44(7) . . ?
C6 Si1 Hf1 125.67(11) . . ?
C5 Si1 Hf1 125.94(10) . . ?
C7 Si1 Hf1 52.53(8) . . ?
C1 N1 Si1 126.64(18) . . ?
C1 N1 Hf1 129.75(18) . . ?
Si1 N1 Hf1 103.47(11) . . ?
N1 C1 C4 110.5(3) . . ?
N1 C1 C2 109.8(3) . . ?
C4 C1 C2 109.3(3) . . ?
N1 C1 C3 108.7(3) . . ?
C4 C1 C3 109.7(3) . . ?
C2 C1 C3 108.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C11 104.7(2) . . ?
C8 C7 Si1 123.7(2) . . ?
C11 C7 Si1 124.7(2) . . ?
C8 C7 Hf1 77.13(16) . . ?
C11 C7 Hf1 77.23(16) . . ?
Si1 C7 Hf1 88.16(11) . . ?
C12 C8 C9 118.7(3) . . ?
C12 C8 C7 131.2(3) . . ?
C9 C8 C7 110.0(3) . . ?
C12 C8 Hf1 116.40(19) . . ?
C9 C8 Hf1 78.90(17) . . ?
C7 C8 Hf1 67.88(15) . . ?
C15 C9 C8 119.9(3) . . ?
C15 C9 C10 132.3(3) . . ?
C8 C9 C10 107.8(3) . . ?
C15 C9 Hf1 123.1(2) . . ?
C8 C9 Hf1 68.46(15) . . ?
C10 C9 Hf1 74.15(16) . . ?
C23 C10 C9 132.4(3) . . ?
C23 C10 C11 120.0(3) . . ?
C9 C10 C11 107.6(3) . . ?
C23 C10 Hf1 124.0(2) . . ?
C9 C10 Hf1 73.94(16) . . ?
C11 C10 Hf1 68.52(16) . . ?
C20 C11 C10 118.6(3) . . ?
C20 C11 C7 131.7(3) . . ?
C10 C11 C7 109.7(3) . . ?
C20 C11 Hf1 118.08(19) . . ?
C10 C11 Hf1 78.76(17) . . ?
C7 C11 Hf1 67.67(15) . . ?
C13 C12 C8 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C8 C12 H12 119.5 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 C16 122.5(3) . . ?
C14 C13 C16 118.7(3) . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C9 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C9 C15 H15 120.3 . . ?
C13 C16 C18 112.3(3) . . ?
C13 C16 C19 111.2(3) . . ?
C18 C16 C19 107.3(3) . . ?
C13 C16 C17 107.8(3) . . ?
C18 C16 C17 108.6(3) . . ?
C19 C16 C17 109.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C11 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C11 C20 H20 119.7 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 C24 122.1(3) . . ?
C22 C21 C24 118.7(3) . . ?
C23 C22 C21 122.5(3) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C10 119.1(3) . . ?
C22 C23 H23 120.4 . . ?
C10 C23 H23 120.4 . . ?
C21 C24 C25 112.0(3) . . ?
C21 C24 C26 110.3(3) . . ?
C25 C24 C26 108.8(3) . . ?
C21 C24 C27 107.6(3) . . ?
C25 C24 C27 108.7(3) . . ?
C26 C24 C27 109.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 Hf2 C34 74.05(9) . . ?
N2 Hf2 Cl4 107.98(7) . . ?
C34 Hf2 Cl4 124.37(8) . . ?
N2 Hf2 Cl3 107.44(7) . . ?
C34 Hf2 Cl3 129.79(8) . . ?
Cl4 Hf2 Cl3 103.39(3) . . ?
N2 Hf2 C35 93.22(9) . . ?
C34 Hf2 C35 35.20(10) . . ?
Cl4 Hf2 C35 144.81(7) . . ?
Cl3 Hf2 C35 96.24(8) . . ?
N2 Hf2 C38 97.67(9) . . ?
C34 Hf2 C38 34.88(10) . . ?
Cl4 Hf2 C38 93.02(8) . . ?
Cl3 Hf2 C38 143.62(8) . . ?
C35 Hf2 C38 55.67(11) . . ?
N2 Hf2 C37 128.88(9) . . ?
C34 Hf2 C37 56.66(9) . . ?
Cl4 Hf2 C37 90.85(7) . . ?
Cl3 Hf2 C37 113.75(8) . . ?
C35 Hf2 C37 54.30(10) . . ?
C38 Hf2 C37 32.64(9) . . ?
N2 Hf2 C36 125.57(9) . . ?
C34 Hf2 C36 56.78(10) . . ?
Cl4 Hf2 C36 117.91(7) . . ?
Cl3 Hf2 C36 89.44(8) . . ?
C35 Hf2 C36 32.64(9) . . ?
C38 Hf2 C36 54.28(10) . . ?
C37 Hf2 C36 32.12(10) . . ?
N2 Hf2 Si2 35.08(6) . . ?
C34 Hf2 Si2 39.14(7) . . ?
Cl4 Hf2 Si2 120.05(3) . . ?
Cl3 Hf2 Si2 127.79(3) . . ?
C35 Hf2 Si2 64.73(7) . . ?
C38 Hf2 Si2 65.07(7) . . ?
C37 Hf2 Si2 94.24(7) . . ?
C36 Hf2 Si2 94.04(7) . . ?
N2 Si2 C32 115.09(13) . . ?
N2 Si2 C33 114.27(14) . . ?
C32 Si2 C33 107.38(15) . . ?
N2 Si2 C34 93.72(12) . . ?
C32 Si2 C34 114.31(14) . . ?
C33 Si2 C34 111.82(14) . . ?
N2 Si2 Hf2 41.43(7) . . ?
C32 Si2 Hf2 131.23(11) . . ?
C33 Si2 Hf2 121.19(10) . . ?
C34 Si2 Hf2 52.52(8) . . ?
C28 N2 Si2 126.83(18) . . ?
C28 N2 Hf2 129.61(17) . . ?
Si2 N2 Hf2 103.49(11) . . ?
N2 C28 C30 109.9(2) . . ?
N2 C28 C29 109.2(3) . . ?
C30 C28 C29 109.3(3) . . ?
N2 C28 C31 110.3(2) . . ?
C30 C28 C31 108.1(3) . . ?
C29 C28 C31 110.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C34 C35 104.8(2) . . ?
C38 C34 Si2 125.1(2) . . ?
C35 C34 Si2 123.1(2) . . ?
C38 C34 Hf2 77.46(16) . . ?
C35 C34 Hf2 76.59(16) . . ?
Si2 C34 Hf2 88.34(11) . . ?
C39 C35 C36 118.6(3) . . ?
C39 C35 C34 131.4(3) . . ?
C36 C35 C34 109.9(3) . . ?
C39 C35 Hf2 116.8(2) . . ?
C36 C35 Hf2 79.00(18) . . ?
C34 C35 Hf2 68.21(15) . . ?
C42 C36 C35 120.1(3) . . ?
C42 C36 C37 132.4(3) . . ?
C35 C36 C37 107.5(3) . . ?
C42 C36 Hf2 124.3(2) . . ?
C35 C36 Hf2 68.37(17) . . ?
C37 C36 Hf2 73.81(17) . . ?
C50 C37 C38 119.9(3) . . ?
C50 C37 C36 132.1(3) . . ?
C38 C37 C36 107.9(3) . . ?
C50 C37 Hf2 123.2(2) . . ?
C38 C37 Hf2 69.20(16) . . ?
C36 C37 Hf2 74.07(17) . . ?
C47 C38 C37 118.6(3) . . ?
C47 C38 C34 131.7(3) . . ?
C37 C38 C34 109.6(3) . . ?
C47 C38 Hf2 117.9(2) . . ?
C37 C38 Hf2 78.15(17) . . ?
C34 C38 Hf2 67.66(15) . . ?
C40 C39 C35 121.3(3) . . ?
C40 C39 H39 119.4 . . ?
C35 C39 H39 119.4 . . ?
C39 C40 C41 118.6(3) . . ?
C39 C40 C43 122.4(3) . . ?
C41 C40 C43 119.0(3) . . ?
C42 C41 C40 122.1(3) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C36 119.3(3) . . ?
C41 C42 H42 120.4 . . ?
C36 C42 H42 120.4 . . ?
C40 C43 C45 111.3(3) . . ?
C40 C43 C46 107.6(3) . . ?
C45 C43 C46 109.4(3) . . ?
C40 C43 C44 111.8(3) . . ?
C45 C43 C44 108.3(3) . . ?
C46 C43 C44 108.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C38 121.3(3) . . ?
C48 C47 H47 119.3 . . ?
C38 C47 H47 119.3 . . ?
C47 C48 C49 118.1(3) . . ?
C47 C48 C51 123.0(3) . . ?
C49 C48 C51 119.0(3) . . ?
C50 C49 C48 122.9(3) . . ?
C50 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C49 C50 C37 119.2(3) . . ?
C49 C50 H50 120.4 . . ?
C37 C50 H50 120.4 . . ?
C52 C51 C48 112.5(3) . . ?
C52 C51 C54 108.7(3) . . ?
C48 C51 C54 108.7(3) . . ?
C52 C51 C53 108.8(3) . . ?
C48 C51 C53 108.9(3) . . ?
C54 C51 C53 109.1(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C6 Si1 N1 C1 58.1(3) . . . . ?
C5 Si1 N1 C1 -67.4(3) . . . . ?
C7 Si1 N1 C1 176.2(3) . . . . ?
Hf1 Si1 N1 C1 175.9(3) . . . . ?
C6 Si1 N1 Hf1 -117.83(15) . . . . ?
C5 Si1 N1 Hf1 116.69(14) . . . . ?
C7 Si1 N1 Hf1 0.23(13) . . . . ?
Si1 N1 C1 C4 40.2(4) . . . . ?
Hf1 N1 C1 C4 -145.0(3) . . . . ?
Si1 N1 C1 C2 160.8(3) . . . . ?
Hf1 N1 C1 C2 -24.3(4) . . . . ?
Si1 N1 C1 C3 -80.2(3) . . . . ?
Hf1 N1 C1 C3 94.6(3) . . . . ?
N1 Si1 C7 C8 73.0(2) . . . . ?
C6 Si1 C7 C8 -169.1(2) . . . . ?
C5 Si1 C7 C8 -46.1(3) . . . . ?
Hf1 Si1 C7 C8 73.2(2) . . . . ?
N1 Si1 C7 C11 -73.3(2) . . . . ?
C6 Si1 C7 C11 44.7(3) . . . . ?
C5 Si1 C7 C11 167.7(2) . . . . ?
Hf1 Si1 C7 C11 -73.1(2) . . . . ?
N1 Si1 C7 Hf1 -0.19(11) . . . . ?
C6 Si1 C7 Hf1 117.75(13) . . . . ?
C5 Si1 C7 Hf1 -119.25(13) . . . . ?
C11 C7 C8 C12 179.3(3) . . . . ?
Si1 C7 C8 C12 27.4(4) . . . . ?
Hf1 C7 C8 C12 106.4(3) . . . . ?
C11 C7 C8 C9 4.5(3) . . . . ?
Si1 C7 C8 C9 -147.3(2) . . . . ?
Hf1 C7 C8 C9 -68.4(2) . . . . ?
C11 C7 C8 Hf1 72.88(18) . . . . ?
Si1 C7 C8 Hf1 -78.94(19) . . . . ?
C12 C8 C9 C15 2.6(4) . . . . ?
C7 C8 C9 C15 178.1(3) . . . . ?
Hf1 C8 C9 C15 116.8(3) . . . . ?
C12 C8 C9 C10 -178.3(2) . . . . ?
C7 C8 C9 C10 -2.8(3) . . . . ?
Hf1 C8 C9 C10 -64.2(2) . . . . ?
C12 C8 C9 Hf1 -114.2(2) . . . . ?
C7 C8 C9 Hf1 61.34(19) . . . . ?
C15 C9 C10 C23 1.1(6) . . . . ?
C8 C9 C10 C23 -177.8(3) . . . . ?
Hf1 C9 C10 C23 121.7(3) . . . . ?
C15 C9 C10 C11 178.8(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
Hf1 C9 C10 C11 -60.6(2) . . . . ?
C15 C9 C10 Hf1 -120.6(4) . . . . ?
C8 C9 C10 Hf1 60.51(19) . . . . ?
C23 C10 C11 C20 -1.9(4) . . . . ?
C9 C10 C11 C20 -179.9(2) . . . . ?
Hf1 C10 C11 C20 116.0(3) . . . . ?
C23 C10 C11 C7 -179.0(3) . . . . ?
C9 C10 C11 C7 3.0(3) . . . . ?
Hf1 C10 C11 C7 -61.14(19) . . . . ?
C23 C10 C11 Hf1 -117.8(3) . . . . ?
C9 C10 C11 Hf1 64.1(2) . . . . ?
C8 C7 C11 C20 178.8(3) . . . . ?
Si1 C7 C11 C20 -29.7(4) . . . . ?
Hf1 C7 C11 C20 -108.4(3) . . . . ?
C8 C7 C11 C10 -4.6(3) . . . . ?
Si1 C7 C11 C10 146.9(2) . . . . ?
Hf1 C7 C11 C10 68.2(2) . . . . ?
C8 C7 C11 Hf1 -72.80(18) . . . . ?
Si1 C7 C11 Hf1 78.65(19) . . . . ?
C9 C8 C12 C13 -1.5(4) . . . . ?
C7 C8 C12 C13 -175.8(3) . . . . ?
Hf1 C8 C12 C13 -93.0(3) . . . . ?
C8 C12 C13 C14 -0.4(4) . . . . ?
C8 C12 C13 C16 175.9(3) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C16 C13 C14 C15 -175.2(3) . . . . ?
C13 C14 C15 C9 -0.1(5) . . . . ?
C8 C9 C15 C14 -1.9(5) . . . . ?
C10 C9 C15 C14 179.4(3) . . . . ?
Hf1 C9 C15 C14 80.6(4) . . . . ?
C12 C13 C16 C18 7.6(4) . . . . ?
C14 C13 C16 C18 -176.0(3) . . . . ?
C12 C13 C16 C19 127.9(3) . . . . ?
C14 C13 C16 C19 -55.7(4) . . . . ?
C12 C13 C16 C17 -112.0(3) . . . . ?
C14 C13 C16 C17 64.4(4) . . . . ?
C10 C11 C20 C21 3.1(4) . . . . ?
C7 C11 C20 C21 179.5(3) . . . . ?
Hf1 C11 C20 C21 95.3(3) . . . . ?
C11 C20 C21 C22 -2.0(4) . . . . ?
C11 C20 C21 C24 175.5(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C24 C21 C22 C23 -178.0(3) . . . . ?
C21 C22 C23 C10 1.7(5) . . . . ?
C9 C10 C23 C22 177.0(3) . . . . ?
C11 C10 C23 C22 -0.5(5) . . . . ?
Hf1 C10 C23 C22 -83.6(4) . . . . ?
C20 C21 C24 C25 12.3(4) . . . . ?
C22 C21 C24 C25 -170.2(3) . . . . ?
C20 C21 C24 C26 133.6(3) . . . . ?
C22 C21 C24 C26 -48.9(4) . . . . ?
C20 C21 C24 C27 -107.1(4) . . . . ?
C22 C21 C24 C27 70.4(4) . . . . ?
C32 Si2 N2 C28 -52.5(3) . . . . ?
C33 Si2 N2 C28 72.5(3) . . . . ?
C34 Si2 N2 C28 -171.6(3) . . . . ?
Hf2 Si2 N2 C28 -177.2(3) . . . . ?
C32 Si2 N2 Hf2 124.71(14) . . . . ?
C33 Si2 N2 Hf2 -110.34(14) . . . . ?
C34 Si2 N2 Hf2 5.63(14) . . . . ?
Si2 N2 C28 C30 -157.1(2) . . . . ?
Hf2 N2 C28 C30 26.4(4) . . . . ?
Si2 N2 C28 C29 83.0(3) . . . . ?
Hf2 N2 C28 C29 -93.5(3) . . . . ?
Si2 N2 C28 C31 -38.0(4) . . . . ?
Hf2 N2 C28 C31 145.5(2) . . . . ?
N2 Si2 C34 C38 -78.1(3) . . . . ?
C32 Si2 C34 C38 162.2(2) . . . . ?
C33 Si2 C34 C38 39.9(3) . . . . ?
Hf2 Si2 C34 C38 -73.4(2) . . . . ?
N2 Si2 C34 C35 68.1(2) . . . . ?
C32 Si2 C34 C35 -51.6(3) . . . . ?
C33 Si2 C34 C35 -173.9(2) . . . . ?
Hf2 Si2 C34 C35 72.8(2) . . . . ?
N2 Si2 C34 Hf2 -4.69(12) . . . . ?
C32 Si2 C34 Hf2 -124.41(13) . . . . ?
C33 Si2 C34 Hf2 113.32(13) . . . . ?
C38 C34 C35 C39 180.0(3) . . . . ?
Si2 C34 C35 C39 28.1(4) . . . . ?
Hf2 C34 C35 C39 107.1(3) . . . . ?
C38 C34 C35 C36 4.2(3) . . . . ?
Si2 C34 C35 C36 -147.7(2) . . . . ?
Hf2 C34 C35 C36 -68.7(2) . . . . ?
C38 C34 C35 Hf2 72.90(18) . . . . ?
Si2 C34 C35 Hf2 -78.99(19) . . . . ?
C39 C35 C36 C42 3.4(4) . . . . ?
C34 C35 C36 C42 179.9(3) . . . . ?
Hf2 C35 C36 C42 118.1(3) . . . . ?
C39 C35 C36 C37 -178.5(3) . . . . ?
C34 C35 C36 C37 -2.1(3) . . . . ?
Hf2 C35 C36 C37 -63.9(2) . . . . ?
C39 C35 C36 Hf2 -114.6(3) . . . . ?
C34 C35 C36 Hf2 61.80(19) . . . . ?
C42 C36 C37 C50 -1.3(6) . . . . ?
C35 C36 C37 C50 -179.0(3) . . . . ?
Hf2 C36 C37 C50 120.6(4) . . . . ?
C42 C36 C37 C38 176.8(3) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
Hf2 C36 C37 C38 -61.3(2) . . . . ?
C42 C36 C37 Hf2 -121.9(4) . . . . ?
C35 C36 C37 Hf2 60.4(2) . . . . ?
C50 C37 C38 C47 -1.7(4) . . . . ?
C36 C37 C38 C47 179.9(3) . . . . ?
Hf2 C37 C38 C47 115.5(3) . . . . ?
C50 C37 C38 C34 -178.0(3) . . . . ?
C36 C37 C38 C34 3.6(3) . . . . ?
Hf2 C37 C38 C34 -60.84(19) . . . . ?
C50 C37 C38 Hf2 -117.2(3) . . . . ?
C36 C37 C38 Hf2 64.4(2) . . . . ?
C35 C34 C38 C47 179.6(3) . . . . ?
Si2 C34 C38 C47 -29.3(4) . . . . ?
Hf2 C34 C38 C47 -108.2(3) . . . . ?
C35 C34 C38 C37 -4.7(3) . . . . ?
Si2 C34 C38 C37 146.4(2) . . . . ?
Hf2 C34 C38 C37 67.5(2) . . . . ?
C35 C34 C38 Hf2 -72.26(18) . . . . ?
Si2 C34 C38 Hf2 78.9(2) . . . . ?
C36 C35 C39 C40 -3.6(4) . . . . ?
C34 C35 C39 C40 -179.1(3) . . . . ?
Hf2 C35 C39 C40 -95.3(3) . . . . ?
C35 C39 C40 C41 1.5(5) . . . . ?
C35 C39 C40 C43 -175.4(3) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C43 C40 C41 C42 177.7(3) . . . . ?
C40 C41 C42 C36 -0.8(5) . . . . ?
C35 C36 C42 C41 -1.3(5) . . . . ?
C37 C36 C42 C41 -178.7(3) . . . . ?
Hf2 C36 C42 C41 81.7(4) . . . . ?
C39 C40 C43 C45 -143.5(3) . . . . ?
C41 C40 C43 C45 39.6(5) . . . . ?
C39 C40 C43 C46 96.6(4) . . . . ?
C41 C40 C43 C46 -80.3(4) . . . . ?
C39 C40 C43 C44 -22.3(5) . . . . ?
C41 C40 C43 C44 160.8(3) . . . . ?
C37 C38 C47 C48 1.7(4) . . . . ?
C34 C38 C47 C48 177.1(3) . . . . ?
Hf2 C38 C47 C48 93.1(3) . . . . ?
C38 C47 C48 C49 -0.7(4) . . . . ?
C38 C47 C48 C51 179.1(3) . . . . ?
C47 C48 C49 C50 -0.4(5) . . . . ?
C51 C48 C49 C50 179.9(3) . . . . ?
C48 C49 C50 C37 0.4(5) . . . . ?
C38 C37 C50 C49 0.7(5) . . . . ?
C36 C37 C50 C49 178.6(3) . . . . ?
Hf2 C37 C50 C49 -82.8(4) . . . . ?
C47 C48 C51 C52 2.5(5) . . . . ?
C49 C48 C51 C52 -177.8(3) . . . . ?
C47 C48 C51 C54 -118.0(3) . . . . ?
C49 C48 C51 C54 61.7(4) . . . . ?
C47 C48 C51 C53 123.2(3) . . . . ?
C49 C48 C51 C53 -57.1(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


