# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_131219SuHfCl2CpMe5
_database_code_depnum_ccdc_archive 'CCDC 1893581'
loop_
_audit_author_name
_audit_author_address
'Toru Amaya'
;Osaka University
Japan
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C31 H26 Cl2 Hf'
_chemical_formula_moiety         'C31 H26 Cl2 Hf'
_chemical_formula_weight         647.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
_space_group_IT_number           11
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.1722(5)
_cell_length_b                   16.0848(7)
_cell_length_c                   9.1272(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.0903(16)
_cell_angle_gamma                90.0000
_cell_volume                     1195.02(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9342
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636.00
_exptl_absorpt_coefficient_mu    4.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.871

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11659
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         3.208
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2822
_reflns_number_gt                2442
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0619
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2822
_refine_ls_number_parameters     167
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0087P)²+5.3003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.71
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Hf Hf -0.5830 6.1852
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.70831(4) 0.2500 0.25500(4) 0.01412(11) Uani 1 2 d S T P . .
Cl1 Cl 0.52378(17) 0.13839(9) 0.17807(16) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.9810(7) 0.2052(4) 0.1893(6) 0.0206(12) Uani 1 1 d . . . . .
C2 C 0.8708(7) 0.1781(3) 0.0720(6) 0.0178(11) Uani 1 1 d . . . . .
C3 C 0.7970(9) 0.2500 0.0017(8) 0.0143(15) Uani 1 2 d DS T P . .
C4 C 1.0980(7) 0.1491(5) 0.2817(8) 0.0370(17) Uani 1 1 d . . . . .
H4A H 1.1620 0.1824 0.3563 0.044 Uiso 1 1 calc R U . . .
H4B H 1.0351 0.1069 0.3301 0.044 Uiso 1 1 calc R U . . .
H4C H 1.1725 0.1218 0.2184 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8456(8) 0.0903(3) 0.0197(7) 0.0275(14) Uani 1 1 d . . . . .
H5A H 0.7614 0.0891 -0.0637 0.033 Uiso 1 1 calc R U . . .
H5B H 0.9490 0.0684 -0.0111 0.033 Uiso 1 1 calc R U . . .
H5C H 0.8099 0.0561 0.0998 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6760(10) 0.2500 -0.1307(9) 0.0221(18) Uani 1 2 d DS T P . .
C7 C 0.8607(9) 0.2500 0.4954(9) 0.0189(17) Uani 1 2 d S T P . .
H7 H 0.9833 0.2500 0.5118 0.023 Uiso 1 2 calc R U P . .
C8 C 0.7581(7) 0.1770(3) 0.5112(6) 0.0178(11) Uani 1 1 d . . . . .
C9 C 0.7803(8) 0.0918(4) 0.5590(6) 0.0251(13) Uani 1 1 d . . . . .
H9 H 0.8819 0.0645 0.5500 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6526(7) 0.0500(3) 0.6180(6) 0.0223(13) Uani 1 1 d . . . . .
H10 H 0.6707 -0.0053 0.6521 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4959(7) 0.0868(3) 0.6293(6) 0.0189(12) Uani 1 1 d . . . . .
C12 C 0.3608(8) 0.0741(4) 0.7361(7) 0.0266(14) Uani 1 1 d . . . . .
H12A H 0.2806 0.0313 0.6988 0.032 Uiso 1 1 calc R U . . .
H12B H 0.4090 0.0578 0.8353 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2797(7) 0.1609(4) 0.7387(7) 0.0254(13) Uani 1 1 d . . . . .
C14 C 0.2048(7) 0.2062(4) 0.8436(7) 0.0295(14) Uani 1 1 d . . . . .
H14 H 0.1522 0.1774 0.9173 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5950(6) 0.2063(3) 0.5035(6) 0.0151(11) Uani 1 1 d . . . . .
C16 C 0.4671(6) 0.1613(3) 0.5617(6) 0.0160(11) Uani 1 1 d . . . . .
C17 C 0.3394(7) 0.2074(4) 0.6244(6) 0.0189(12) Uani 1 1 d . . . . .
H6A H 0.734(5) 0.2500 -0.220(2) 0.08(4) Uiso 1 2 d DS . P . .
H6B H 0.609(6) 0.198(4) -0.131(4) 0.08(3) Uiso 1 1 d D . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 Cl1 2.4087(13) . ?
Hf1 Cl1 2.4087(13) 4_565 ?
Hf1 C7 2.425(8) . ?
Hf1 C1 2.467(5) 4_565 ?
Hf1 C1 2.467(5) . ?
Hf1 C3 2.484(7) . ?
Hf1 C2 2.506(5) . ?
Hf1 C2 2.506(5) 4_565 ?
Hf1 C8 2.616(6) 4_565 ?
Hf1 C8 2.616(6) . ?
Hf1 C15 2.621(5) 4_565 ?
Hf1 C15 2.621(5) . ?
C1 C2 1.406(8) . ?
C1 C1 1.441(11) 4_565 ?
C1 C4 1.515(8) . ?
C2 C3 1.430(7) . ?
C2 C5 1.499(8) . ?
C3 C2 1.430(7) 4_565 ?
C3 C6 1.492(11) . ?
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 0.98(2) . ?
C6 H6B 1.00(4) . ?
C7 C8 1.458(7) 4_565 ?
C7 C8 1.458(7) . ?
C7 H7 1.0000 . ?
C8 C15 1.410(7) . ?
C8 C9 1.444(8) . ?
C9 C10 1.390(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.422(8) . ?
C10 H10 0.9500 . ?
C11 C16 1.359(7) . ?
C11 C12 1.550(8) . ?
C12 C13 1.547(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.388(9) . ?
C13 C17 1.405(8) . ?
C14 C14 1.409(13) 4_565 ?
C14 H14 0.9500 . ?
C15 C15 1.405(10) 4_565 ?
C15 C16 1.414(7) . ?
C16 C17 1.439(8) . ?
C17 C17 1.371(11) 4_565 ?

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
Cl1 Hf1 Cl1 96.37(7) . 4_565 ?
Cl1 Hf1 C7 121.45(9) . . ?
Cl1 Hf1 C7 121.45(9) 4_565 . ?
Cl1 Hf1 C1 134.64(13) . 4_565 ?
Cl1 Hf1 C1 105.50(14) 4_565 4_565 ?
C7 Hf1 C1 79.5(2) . 4_565 ?
Cl1 Hf1 C1 105.50(14) . . ?
Cl1 Hf1 C1 134.64(13) 4_565 . ?
C7 Hf1 C1 79.5(2) . . ?
C1 Hf1 C1 34.0(3) 4_565 . ?
Cl1 Hf1 C3 87.45(12) . . ?
Cl1 Hf1 C3 87.45(12) 4_565 . ?
C7 Hf1 C3 132.3(2) . . ?
C1 Hf1 C3 55.2(2) 4_565 . ?
C1 Hf1 C3 55.2(2) . . ?
Cl1 Hf1 C2 79.45(13) . . ?
Cl1 Hf1 C2 120.30(14) 4_565 . ?
C7 Hf1 C2 110.1(2) . . ?
C1 Hf1 C2 55.20(17) 4_565 . ?
C1 Hf1 C2 32.83(18) . . ?
C3 Hf1 C2 33.29(16) . . ?
Cl1 Hf1 C2 120.30(14) . 4_565 ?
Cl1 Hf1 C2 79.45(13) 4_565 4_565 ?
C7 Hf1 C2 110.1(2) . 4_565 ?
C1 Hf1 C2 32.83(18) 4_565 4_565 ?
C1 Hf1 C2 55.20(17) . 4_565 ?
C3 Hf1 C2 33.29(16) . 4_565 ?
C2 Hf1 C2 54.9(2) . 4_565 ?
Cl1 Hf1 C8 129.71(12) . 4_565 ?
Cl1 Hf1 C8 88.26(12) 4_565 4_565 ?
C7 Hf1 C8 33.34(15) . 4_565 ?
C1 Hf1 C8 90.80(17) 4_565 4_565 ?
C1 Hf1 C8 106.03(18) . 4_565 ?
C3 Hf1 C8 142.84(16) . 4_565 ?
C2 Hf1 C8 138.86(18) . 4_565 ?
C2 Hf1 C8 109.81(18) 4_565 4_565 ?
Cl1 Hf1 C8 88.26(12) . . ?
Cl1 Hf1 C8 129.71(12) 4_565 . ?
C7 Hf1 C8 33.34(15) . . ?
C1 Hf1 C8 106.03(18) 4_565 . ?
C1 Hf1 C8 90.80(17) . . ?
C3 Hf1 C8 142.84(16) . . ?
C2 Hf1 C8 109.81(18) . . ?
C2 Hf1 C8 138.86(18) 4_565 . ?
C8 Hf1 C8 53.4(2) 4_565 . ?
Cl1 Hf1 C15 101.07(12) . 4_565 ?
Cl1 Hf1 C15 78.02(12) 4_565 4_565 ?
C7 Hf1 C15 53.8(2) . 4_565 ?
C1 Hf1 C15 121.90(17) 4_565 4_565 ?
C1 Hf1 C15 133.23(18) . 4_565 ?
C3 Hf1 C15 163.83(12) . 4_565 ?
C2 Hf1 C15 161.63(17) . 4_565 ?
C2 Hf1 C15 134.57(17) 4_565 4_565 ?
C8 Hf1 C15 31.24(16) 4_565 4_565 ?
C8 Hf1 C15 52.09(16) . 4_565 ?
Cl1 Hf1 C15 78.02(12) . . ?
Cl1 Hf1 C15 101.07(12) 4_565 . ?
C7 Hf1 C15 53.8(2) . . ?
C1 Hf1 C15 133.23(18) 4_565 . ?
C1 Hf1 C15 121.90(17) . . ?
C3 Hf1 C15 163.83(12) . . ?
C2 Hf1 C15 134.57(17) . . ?
C2 Hf1 C15 161.63(17) 4_565 . ?
C8 Hf1 C15 52.09(16) 4_565 . ?
C8 Hf1 C15 31.24(16) . . ?
C15 Hf1 C15 31.1(2) 4_565 . ?
C2 C1 C1 108.1(3) . 4_565 ?
C2 C1 C4 124.7(6) . . ?
C1 C1 C4 126.6(4) 4_565 . ?
C2 C1 Hf1 75.1(3) . . ?
C1 C1 Hf1 73.01(14) 4_565 . ?
C4 C1 Hf1 125.3(4) . . ?
C1 C2 C3 107.9(5) . . ?
C1 C2 C5 126.5(5) . . ?
C3 C2 C5 125.4(5) . . ?
C1 C2 Hf1 72.0(3) . . ?
C3 C2 Hf1 72.5(4) . . ?
C5 C2 Hf1 125.5(4) . . ?
C2 C3 C2 108.0(7) . 4_565 ?
C2 C3 C6 125.9(3) . . ?
C2 C3 C6 125.9(3) 4_565 . ?
C2 C3 Hf1 74.2(4) . . ?
C2 C3 Hf1 74.2(4) 4_565 . ?
C6 C3 Hf1 121.8(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 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 110(2) . . ?
C3 C6 H6B 109(3) . . ?
H6A C6 H6B 108(3) . . ?
C8 C7 C8 107.4(6) 4_565 . ?
C8 C7 Hf1 80.6(4) 4_565 . ?
C8 C7 Hf1 80.6(4) . . ?
C8 C7 H7 124.2 4_565 . ?
C8 C7 H7 124.2 . . ?
Hf1 C7 H7 124.2 . . ?
C15 C8 C9 115.2(5) . . ?
C15 C8 C7 105.9(5) . . ?
C9 C8 C7 137.4(6) . . ?
C15 C8 Hf1 74.5(3) . . ?
C9 C8 Hf1 134.5(4) . . ?
C7 C8 Hf1 66.1(4) . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 122.6(5) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C16 C11 C10 117.0(5) . . ?
C16 C11 C12 107.2(5) . . ?
C10 C11 C12 133.5(5) . . ?
C13 C12 C11 102.8(4) . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C14 C13 C17 115.9(6) . . ?
C14 C13 C12 134.4(6) . . ?
C17 C13 C12 106.9(5) . . ?
C13 C14 C14 121.6(4) . 4_565 ?
C13 C14 H14 119.2 . . ?
C14 C14 H14 119.2 4_565 . ?
C15 C15 C8 109.6(3) 4_565 . ?
C15 C15 C16 120.8(3) 4_565 . ?
C8 C15 C16 122.5(5) . . ?
C15 C15 Hf1 74.46(11) 4_565 . ?
C8 C15 Hf1 74.2(3) . . ?
C16 C15 Hf1 142.4(4) . . ?
C11 C16 C15 121.2(5) . . ?
C11 C16 C17 112.1(5) . . ?
C15 C16 C17 118.1(5) . . ?
C17 C17 C13 122.1(3) 4_565 . ?
C17 C17 C16 121.0(3) 4_565 . ?
C13 C17 C16 109.5(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
C1 C1 C2 C3 -2.1(5) 4_565 . . . ?
C4 C1 C2 C3 -173.1(6) . . . . ?
Hf1 C1 C2 C3 64.1(4) . . . . ?
C1 C1 C2 C5 172.5(5) 4_565 . . . ?
C4 C1 C2 C5 1.6(9) . . . . ?
Hf1 C1 C2 C5 -121.3(5) . . . . ?
C1 C1 C2 Hf1 -66.15(13) 4_565 . . . ?
C4 C1 C2 Hf1 122.9(5) . . . . ?
C1 C2 C3 C2 3.4(8) . . . 4_565 ?
C5 C2 C3 C2 -171.3(4) . . . 4_565 ?
Hf1 C2 C3 C2 67.2(5) . . . 4_565 ?
C1 C2 C3 C6 178.1(7) . . . . ?
C5 C2 C3 C6 3.4(10) . . . . ?
Hf1 C2 C3 C6 -118.1(7) . . . . ?
C1 C2 C3 Hf1 -63.8(4) . . . . ?
C5 C2 C3 Hf1 121.5(5) . . . . ?
C8 C7 C8 C15 12.3(8) 4_565 . . . ?
Hf1 C7 C8 C15 -64.6(4) . . . . ?
C8 C7 C8 C9 -152.4(5) 4_565 . . . ?
Hf1 C7 C8 C9 130.6(7) . . . . ?
C8 C7 C8 Hf1 76.9(5) 4_565 . . . ?
C15 C8 C9 C10 -11.4(8) . . . . ?
C7 C8 C9 C10 152.4(7) . . . . ?
Hf1 C8 C9 C10 -104.2(6) . . . . ?
C8 C9 C10 C11 2.3(9) . . . . ?
C9 C10 C11 C16 8.7(8) . . . . ?
C9 C10 C11 C12 -151.6(6) . . . . ?
C16 C11 C12 C13 -11.6(6) . . . . ?
C10 C11 C12 C13 150.1(6) . . . . ?
C11 C12 C13 C14 -148.4(7) . . . . ?
C11 C12 C13 C17 11.3(6) . . . . ?
C17 C13 C14 C14 -6.6(7) . . . 4_565 ?
C12 C13 C14 C14 151.7(5) . . . 4_565 ?
C9 C8 C15 C15 161.0(4) . . . 4_565 ?
C7 C8 C15 C15 -7.7(5) . . . 4_565 ?
Hf1 C8 C15 C15 -66.67(14) . . . 4_565 ?
C9 C8 C15 C16 10.4(8) . . . . ?
C7 C8 C15 C16 -158.3(5) . . . . ?
Hf1 C8 C15 C16 142.7(5) . . . . ?
C9 C8 C15 Hf1 -132.4(5) . . . . ?
C7 C8 C15 Hf1 58.9(4) . . . . ?
C10 C11 C16 C15 -9.9(8) . . . . ?
C12 C11 C16 C15 155.2(5) . . . . ?
C10 C11 C16 C17 -157.2(5) . . . . ?
C12 C11 C16 C17 7.9(6) . . . . ?
C15 C15 C16 C11 -147.1(4) 4_565 . . . ?
C8 C15 C16 C11 0.3(8) . . . . ?
Hf1 C15 C16 C11 107.7(7) . . . . ?
C15 C15 C16 C17 -1.6(6) 4_565 . . . ?
C8 C15 C16 C17 145.8(5) . . . . ?
Hf1 C15 C16 C17 -106.9(6) . . . . ?
C14 C13 C17 C17 6.6(7) . . . 4_565 ?
C12 C13 C17 C17 -157.4(3) . . . 4_565 ?
C14 C13 C17 C16 156.7(5) . . . . ?
C12 C13 C17 C16 -7.3(6) . . . . ?
C11 C16 C17 C17 150.1(3) . . . 4_565 ?
C15 C16 C17 C17 1.6(6) . . . 4_565 ?
C11 C16 C17 C13 -0.4(7) . . . . ?
C15 C16 C17 C13 -148.8(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
