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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NEW
_database_code_depnum_ccdc_archive 'CCDC 1568096'
_audit_update_record             
;
2017-08-10 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H27 B9 Hf2, C7 H8'

_chemical_formula_sum            'C27 H35 B9 Hf2'
_chemical_formula_weight         813.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.2181(8)
_cell_length_b                   12.9003(7)
_cell_length_c                   14.6113(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.082(2)
_cell_angle_gamma                90
_cell_volume                     3048.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9034
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      72.60

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    12.444
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3970
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a

_diffrn_source                   'micro focus Cu'
_diffrn_measurement_device_type  'Bruker apex3 C-MOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50752
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         64.983
_diffrn_reflns_theta_full        64.983
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             50752
_reflns_number_gt                38138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'


_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'




_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1130P)²+16.5730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         50752
_refine_ls_number_parameters     360
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2342
_refine_ls_wR_factor_gt          0.2117
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.539(2) 0.669(3) 0.127(2) 0.093(7) Uani 1 1 d . U . . .
H1 H 0.581124 0.718866 0.145712 0.111 Uiso 1 1 calc R U . . .
C2 C 0.459(2) 0.683(3) 0.090(2) 0.102(8) Uani 1 1 d . U . . .
H2 H 0.434809 0.748065 0.079509 0.122 Uiso 1 1 calc R U . . .
C3 C 0.421(2) 0.604(3) 0.072(2) 0.088(7) Uani 1 1 d . U . . .
H3 H 0.363372 0.604032 0.045107 0.105 Uiso 1 1 calc R U . . .
C4 C 0.459(2) 0.524(3) 0.0885(19) 0.085(7) Uani 1 1 d . U . . .
H4 H 0.437429 0.457175 0.077351 0.101 Uiso 1 1 calc R U . . .
C5 C 0.547(2) 0.554(3) 0.131(2) 0.095(7) Uani 1 1 d . U . . .
H5 H 0.593864 0.512574 0.153189 0.114 Uiso 1 1 calc R U . . .
C6 C 0.6141(13) 0.684(2) 0.3609(16) 0.064(6) Uani 1 1 d . U . . .
H6 H 0.638402 0.736084 0.336468 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5595(16) 0.697(2) 0.4047(17) 0.072(6) Uani 1 1 d . U . . .
H7 H 0.539903 0.761291 0.416293 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5360(14) 0.604(2) 0.4306(15) 0.064(6) Uani 1 1 d . U . . .
H8 H 0.497389 0.594230 0.461313 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5806(13) 0.526(2) 0.4028(17) 0.069(6) Uani 1 1 d . U . . .
H9 H 0.578424 0.454541 0.412338 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6294(11) 0.579(2) 0.3570(15) 0.061(5) Uani 1 1 d . U . . .
H10 H 0.665281 0.549161 0.329411 0.073 Uiso 1 1 calc R U . . .
C11 C 0.054(2) 0.622(3) 0.089(2) 0.103(9) Uani 1 1 d . U . . .
H11 H 0.072426 0.679235 0.062845 0.124 Uiso 1 1 calc R U . . .
C12 C 0.0886(16) 0.523(3) 0.1020(18) 0.083(7) Uani 1 1 d . U . . .
H12 H 0.133109 0.502178 0.084097 0.100 Uiso 1 1 calc R U . . .
C13 C 0.0468(16) 0.459(2) 0.1459(19) 0.079(7) Uani 1 1 d . U . . .
H13 H 0.058866 0.390002 0.163829 0.094 Uiso 1 1 calc R U . . .
C14 C -0.0160(12) 0.517(2) 0.1579(19) 0.071(6) Uani 1 1 d . U . . .
H14 H -0.054042 0.493795 0.185540 0.085 Uiso 1 1 calc R U . . .
C15 C -0.0136(16) 0.619(3) 0.121(2) 0.100(9) Uani 1 1 d . U . . .
H15 H -0.049824 0.672925 0.119742 0.120 Uiso 1 1 calc R U . . .
C16 C 0.1160(18) 0.456(2) 0.388(2) 0.081(7) Uani 1 1 d . U . . .
H16 H 0.111027 0.387883 0.365742 0.097 Uiso 1 1 calc R U . . .
C17 C 0.0516(17) 0.525(3) 0.386(2) 0.086(7) Uani 1 1 d . U . . .
H17 H -0.004475 0.508648 0.363460 0.103 Uiso 1 1 calc R U . . .
C18 C 0.086(2) 0.622(3) 0.423(2) 0.095(8) Uani 1 1 d . U . . .
H18 H 0.057532 0.681780 0.427172 0.115 Uiso 1 1 calc R U . . .
C19 C 0.171(2) 0.610(3) 0.451(2) 0.091(7) Uani 1 1 d . U . . .
H19 H 0.210197 0.660632 0.479784 0.109 Uiso 1 1 calc R U . . .
C20 C 0.1876(16) 0.512(3) 0.4297(17) 0.075(6) Uani 1 1 d . U . . .
H20 H 0.240511 0.485357 0.441755 0.090 Uiso 1 1 calc R U . . .
C21 C -0.1605(19) 0.681(4) 0.3803(19) 0.16(2) Uani 1 1 d D . . . .
H21A H -0.135581 0.615820 0.404883 0.239 Uiso 1 1 calc R U . . .
H21B H -0.204833 0.694905 0.404459 0.239 Uiso 1 1 calc R U . . .
H21C H -0.119842 0.735218 0.401479 0.239 Uiso 1 1 calc R U . . .
C22 C -0.1929(12) 0.678(2) 0.2746(18) 0.113(12) Uani 1 1 d D U . . .
C23 C -0.2260(15) 0.7575(19) 0.213(2) 0.101(10) Uani 1 1 d D U . . .
H23 H -0.228784 0.823157 0.238120 0.121 Uiso 1 1 calc R U . . .
C24 C -0.256(2) 0.741(2) 0.112(2) 0.117(12) Uani 1 1 d D U . . .
H24 H -0.279019 0.795847 0.069418 0.140 Uiso 1 1 calc R U . . .
C25 C -0.2520(19) 0.642(3) 0.077(2) 0.121(12) Uani 1 1 d D U . . .
H25 H -0.268758 0.629881 0.009871 0.145 Uiso 1 1 calc R U . . .
C26 C -0.2225(18) 0.563(2) 0.141(2) 0.116(11) Uani 1 1 d D U . . .
H26 H -0.221557 0.495536 0.118515 0.139 Uiso 1 1 calc R U . . .
C27 C -0.1938(13) 0.5813(15) 0.2422(18) 0.058(6) Uani 1 1 d D U . . .
H27 H -0.175591 0.526762 0.285926 0.070 Uiso 1 1 calc R U . . .
B1 B 0.3485(10) 0.5957(12) 0.2605(12) 0.024(3) Uani 1 1 d . U . . .
B2 B 0.3726(12) 0.7174(15) 0.254(2) 0.046(4) Uani 1 1 d . U . . .
B3 B 0.2702(13) 0.6851(18) 0.176(2) 0.052(5) Uani 1 1 d . U . . .
H3A H 0.244179 0.685244 0.096284 0.062 Uiso 1 1 calc R U . . .
B4 B 0.2951(13) 0.7906(19) 0.256(2) 0.057(5) Uani 1 1 d . U . . .
H4A H 0.293484 0.875858 0.254344 0.069 Uiso 1 1 calc R U . . .
B5 B 0.2191(12) 0.7163(16) 0.262(2) 0.047(4) Uani 1 1 d . U . . .
B6 B 0.3256(12) 0.6874(16) 0.3426(18) 0.045(4) Uani 1 1 d . U . . .
H6A H 0.352147 0.690123 0.422619 0.054 Uiso 1 1 calc R U . . .
B7 B 0.2517(11) 0.6012(12) 0.2596(12) 0.023(3) Uani 1 1 d . U . . .
B8 B 0.3839(11) 0.4694(14) 0.2610(16) 0.036(4) Uani 1 1 d D U . . .
B9 B 0.1352(14) 0.786(2) 0.273(3) 0.080(8) Uani 1 1 d D U . . .
Hf1 Hf 0.48642(4) 0.60415(6) 0.25090(6) 0.0302(3) Uani 1 1 d . . . . .
Hf2 Hf 0.11358(5) 0.59483(7) 0.26868(7) 0.0430(3) Uani 1 1 d . . . . .
H8A H 0.346(11) 0.423(12) 0.194(8) 0.05(6) Uiso 1 1 d D . . . .
H8B H 0.395(13) 0.429(13) 0.333(7) 0.06(6) Uiso 1 1 d D . . . .
H9A H 0.104(10) 0.829(12) 0.204(7) 0.04(3) Uiso 1 1 d D . . . .
H9B H 0.150(10) 0.831(12) 0.344(7) 0.04(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.31(5) . ?
C1 C5 1.49(5) . ?
C1 Hf1 2.44(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.20(5) . ?
C2 Hf1 2.45(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.20(4) . ?
C3 Hf1 2.47(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.48(4) . ?
C4 Hf1 2.48(3) . ?
C4 H4 0.9300 . ?
C5 Hf1 2.42(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.32(3) . ?
C6 C10 1.38(3) . ?
C6 Hf1 2.457(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.36(4) . ?
C7 Hf1 2.48(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.41(4) . ?
C8 Hf1 2.47(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.42(3) . ?
C9 Hf1 2.47(2) . ?
C9 H9 0.9300 . ?
C10 Hf1 2.439(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(5) . ?
C11 C15 1.41(5) . ?
C11 Hf2 2.50(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(4) . ?
C12 Hf2 2.50(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.38(4) . ?
C13 Hf2 2.49(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.42(4) . ?
C14 Hf2 2.474(19) . ?
C14 H14 0.9300 . ?
C15 Hf2 2.51(2) . ?
C15 H15 0.9300 . ?
C16 C20 1.38(4) . ?
C16 C17 1.41(4) . ?
C16 Hf2 2.49(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.41(4) . ?
C17 Hf2 2.48(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.39(4) . ?
C18 Hf2 2.48(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.36(4) . ?
C19 Hf2 2.51(3) . ?
C19 H19 0.9300 . ?
C20 Hf2 2.50(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.45(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.34(2) . ?
C22 C23 1.35(2) . ?
C23 C24 1.41(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.39(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.37(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.40(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
B1 B2 1.64(2) . ?
B1 B7 1.66(2) . ?
B1 B8 1.74(2) . ?
B1 B6 1.82(3) . ?
B1 B3 1.88(3) . ?
B1 Hf1 2.428(15) . ?
B2 B4 1.65(3) . ?
B2 B3 1.79(3) . ?
B2 B6 1.79(3) . ?
B2 Hf1 2.46(2) . ?
B3 B7 1.74(3) . ?
B3 B4 1.75(4) . ?
B3 B5 1.81(3) . ?
B3 H3A 1.1000 . ?
B4 B5 1.65(3) . ?
B4 B6 1.78(4) . ?
B4 H4A 1.1000 . ?
B5 B7 1.59(3) . ?
B5 B9 1.75(3) . ?
B5 B6 1.84(3) . ?
B5 Hf2 2.42(2) . ?
B6 B7 1.81(2) . ?
B6 H6A 1.1000 . ?
B7 Hf2 2.428(15) . ?
B8 Hf1 2.517(17) . ?
B8 H8A 1.14(8) . ?
B8 H8B 1.14(8) . ?
B9 Hf2 2.49(3) . ?
B9 H9A 1.10(8) . ?
B9 H9B 1.14(8) . ?

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
C2 C1 C5 102(3) . . ?
C2 C1 Hf1 75.0(17) . . ?
C5 C1 Hf1 71.3(13) . . ?
C2 C1 H1 128.8 . . ?
C5 C1 H1 128.8 . . ?
Hf1 C1 H1 117.6 . . ?
C3 C2 C1 114(4) . . ?
C3 C2 Hf1 77(2) . . ?
C1 C2 Hf1 74.1(18) . . ?
C3 C2 H2 123.1 . . ?
C1 C2 H2 123.1 . . ?
Hf1 C2 H2 117.4 . . ?
C4 C3 C2 118(4) . . ?
C4 C3 Hf1 76(2) . . ?
C2 C3 Hf1 75(2) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
Hf1 C3 H3 118.4 . . ?
C3 C4 C5 106(3) . . ?
C3 C4 Hf1 75.6(19) . . ?
C5 C4 Hf1 70.2(13) . . ?
C3 C4 H4 127.1 . . ?
C5 C4 H4 127.1 . . ?
Hf1 C4 H4 119.2 . . ?
C4 C5 C1 100(3) . . ?
C4 C5 Hf1 74.7(13) . . ?
C1 C5 Hf1 73.0(12) . . ?
C4 C5 H5 129.7 . . ?
C1 C5 H5 129.8 . . ?
Hf1 C5 H5 115.8 . . ?
C7 C6 C10 109(2) . . ?
C7 C6 Hf1 75.3(13) . . ?
C10 C6 Hf1 72.9(11) . . ?
C7 C6 H6 125.4 . . ?
C10 C6 H6 125.4 . . ?
Hf1 C6 H6 118.2 . . ?
C6 C7 C8 110(2) . . ?
C6 C7 Hf1 73.7(13) . . ?
C8 C7 Hf1 73.6(13) . . ?
C6 C7 H7 124.8 . . ?
C8 C7 H7 124.8 . . ?
Hf1 C7 H7 119.5 . . ?
C7 C8 C9 108(2) . . ?
C7 C8 Hf1 74.4(13) . . ?
C9 C8 Hf1 73.6(12) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Hf1 C8 H8 118.0 . . ?
C8 C9 C10 105(2) . . ?
C8 C9 Hf1 73.2(12) . . ?
C10 C9 Hf1 71.9(11) . . ?
C8 C9 H9 127.6 . . ?
C10 C9 H9 127.6 . . ?
Hf1 C9 H9 119.4 . . ?
C6 C10 C9 108(2) . . ?
C6 C10 Hf1 74.4(11) . . ?
C9 C10 Hf1 74.5(11) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Hf1 C10 H10 117.1 . . ?
C12 C11 C15 107(3) . . ?
C12 C11 Hf2 73.9(16) . . ?
C15 C11 Hf2 74.0(18) . . ?
C12 C11 H11 126.7 . . ?
C15 C11 H11 126.7 . . ?
Hf2 C11 H11 117.6 . . ?
C13 C12 C11 110(3) . . ?
C13 C12 Hf2 73.4(15) . . ?
C11 C12 Hf2 73.7(17) . . ?
C13 C12 H12 124.8 . . ?
C11 C12 H12 124.8 . . ?
Hf2 C12 H12 119.8 . . ?
C14 C13 C12 107(3) . . ?
C14 C13 Hf2 73.3(14) . . ?
C12 C13 Hf2 74.4(15) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
Hf2 C13 H13 117.9 . . ?
C13 C14 C15 109(3) . . ?
C13 C14 Hf2 74.5(12) . . ?
C15 C14 Hf2 74.7(13) . . ?
C13 C14 H14 125.3 . . ?
C15 C14 H14 125.3 . . ?
Hf2 C14 H14 117.3 . . ?
C11 C15 C14 107(3) . . ?
C11 C15 Hf2 73.4(16) . . ?
C14 C15 Hf2 72.2(13) . . ?
C11 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
Hf2 C15 H15 119.8 . . ?
C20 C16 C17 105(3) . . ?
C20 C16 Hf2 74.5(16) . . ?
C17 C16 Hf2 73.0(16) . . ?
C20 C16 H16 127.5 . . ?
C17 C16 H16 127.5 . . ?
Hf2 C16 H16 117.4 . . ?
C16 C17 C18 109(3) . . ?
C16 C17 Hf2 73.9(14) . . ?
C18 C17 Hf2 73.5(15) . . ?
C16 C17 H17 125.5 . . ?
C18 C17 H17 125.5 . . ?
Hf2 C17 H17 118.8 . . ?
C19 C18 C17 106(3) . . ?
C19 C18 Hf2 75.2(16) . . ?
C17 C18 Hf2 73.4(14) . . ?
C19 C18 H18 127.0 . . ?
C17 C18 H18 127.0 . . ?
Hf2 C18 H18 116.8 . . ?
C20 C19 C18 109(3) . . ?
C20 C19 Hf2 73.8(15) . . ?
C18 C19 Hf2 72.6(17) . . ?
C20 C19 H19 125.7 . . ?
C18 C19 H19 125.7 . . ?
Hf2 C19 H19 119.7 . . ?
C19 C20 C16 111(3) . . ?
C19 C20 Hf2 74.7(17) . . ?
C16 C20 Hf2 73.5(16) . . ?
C19 C20 H20 124.4 . . ?
C16 C20 H20 124.4 . . ?
Hf2 C20 H20 119.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 121(2) . . ?
C27 C22 C21 111(3) . . ?
C23 C22 C21 127(3) . . ?
C22 C23 C24 121(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 C24 119(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.4(19) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
B2 B1 B7 103.4(13) . . ?
B2 B1 B8 143.5(13) . . ?
B7 B1 B8 112.9(11) . . ?
B2 B1 B6 62.2(12) . . ?
B7 B1 B6 62.3(9) . . ?
B8 B1 B6 139.5(15) . . ?
B2 B1 B3 60.7(12) . . ?
B7 B1 B3 58.4(10) . . ?
B8 B1 B3 138.7(14) . . ?
B6 B1 B3 76.3(13) . . ?
B2 B1 Hf1 71.4(9) . . ?
B7 B1 Hf1 173.9(11) . . ?
B8 B1 Hf1 72.2(8) . . ?
B6 B1 Hf1 116.5(9) . . ?
B3 B1 Hf1 115.6(10) . . ?
B1 B2 B4 109.0(15) . . ?
B1 B2 B3 66.4(12) . . ?
B4 B2 B3 61.1(14) . . ?
B1 B2 B6 64.0(11) . . ?
B4 B2 B6 62.3(14) . . ?
B3 B2 B6 79.3(13) . . ?
B1 B2 Hf1 69.5(9) . . ?
B4 B2 Hf1 178.5(14) . . ?
B3 B2 Hf1 118.1(13) . . ?
B6 B2 Hf1 116.4(13) . . ?
B7 B3 B4 94.6(17) . . ?
B7 B3 B2 94.7(16) . . ?
B4 B3 B2 55.5(13) . . ?
B7 B3 B5 53.3(11) . . ?
B4 B3 B5 55.2(12) . . ?
B2 B3 B5 96.9(17) . . ?
B7 B3 B1 54.7(10) . . ?
B4 B3 B1 94.9(16) . . ?
B2 B3 B1 53.0(10) . . ?
B5 B3 B1 95.4(15) . . ?
B7 B3 H3A 129.8 . . ?
B4 B3 H3A 128.8 . . ?
B2 B3 H3A 128.7 . . ?
B5 B3 H3A 128.4 . . ?
B1 B3 H3A 129.5 . . ?
B2 B4 B5 109.4(17) . . ?
B2 B4 B3 63.4(14) . . ?
B5 B4 B3 64.3(14) . . ?
B2 B4 B6 62.9(14) . . ?
B5 B4 B6 64.9(14) . . ?
B3 B4 B6 80.6(15) . . ?
B2 B4 H4A 125.9 . . ?
B5 B4 H4A 124.7 . . ?
B3 B4 H4A 139.7 . . ?
B6 B4 H4A 139.7 . . ?
B7 B5 B4 104.3(14) . . ?
B7 B5 B9 142.1(17) . . ?
B4 B5 B9 113.5(17) . . ?
B7 B5 B3 61.0(11) . . ?
B4 B5 B3 60.5(14) . . ?
B9 B5 B3 142(2) . . ?
B7 B5 B6 63.0(11) . . ?
B4 B5 B6 61.1(13) . . ?
B9 B5 B6 136(2) . . ?
B3 B5 B6 77.4(13) . . ?
B7 B5 Hf2 71.0(9) . . ?
B4 B5 Hf2 175.3(14) . . ?
B9 B5 Hf2 71.2(12) . . ?
B3 B5 Hf2 115.6(13) . . ?
B6 B5 Hf2 116.1(13) . . ?
B4 B6 B2 54.8(12) . . ?
B4 B6 B7 90.9(15) . . ?
B2 B6 B7 92.0(14) . . ?
B4 B6 B1 95.5(16) . . ?
B2 B6 B1 53.8(10) . . ?
B7 B6 B1 54.6(9) . . ?
B4 B6 B5 54.0(12) . . ?
B2 B6 B5 95.3(16) . . ?
B7 B6 B5 51.7(10) . . ?
B1 B6 B5 96.0(14) . . ?
B4 B6 H6A 129.9 . . ?
B2 B6 H6A 129.7 . . ?
B7 B6 H6A 132.2 . . ?
B1 B6 H6A 128.0 . . ?
B5 B6 H6A 129.0 . . ?
B5 B7 B1 113.6(12) . . ?
B5 B7 B3 65.7(13) . . ?
B1 B7 B3 66.9(10) . . ?
B5 B7 B6 65.4(12) . . ?
B1 B7 B6 63.1(10) . . ?
B3 B7 B6 80.2(13) . . ?
B5 B7 Hf2 70.7(9) . . ?
B1 B7 Hf2 174.5(11) . . ?
B3 B7 Hf2 118.6(11) . . ?
B6 B7 Hf2 117.5(10) . . ?
B1 B8 Hf1 66.7(7) . . ?
B1 B8 H8A 113(9) . . ?
Hf1 B8 H8A 121(9) . . ?
B1 B8 H8B 112(10) . . ?
Hf1 B8 H8B 119(10) . . ?
H8A B8 H8B 115(9) . . ?
B5 B9 Hf2 67.0(11) . . ?
B5 B9 H9A 110(9) . . ?
Hf2 B9 H9A 116(9) . . ?
B5 B9 H9B 114(9) . . ?
Hf2 B9 H9B 121(9) . . ?
H9A B9 H9B 117(9) . . ?
C5 Hf1 B1 134.7(9) . . ?
C5 Hf1 C10 80.4(10) . . ?
B1 Hf1 C10 138.7(7) . . ?
C5 Hf1 C1 35.7(11) . . ?
B1 Hf1 C1 132.9(9) . . ?
C10 Hf1 C1 88.0(10) . . ?
C5 Hf1 C2 53.3(12) . . ?
B1 Hf1 C2 101.9(10) . . ?
C10 Hf1 C2 118.8(11) . . ?
C1 Hf1 C2 31.0(11) . . ?
C5 Hf1 B2 135.7(10) . . ?
B1 Hf1 B2 39.1(6) . . ?
C10 Hf1 B2 134.9(8) . . ?
C1 Hf1 B2 108.1(10) . . ?
C2 Hf1 B2 83.1(11) . . ?
C5 Hf1 C6 94.3(11) . . ?
B1 Hf1 C6 130.8(7) . . ?
C10 Hf1 C6 32.7(8) . . ?
C1 Hf1 C6 82.2(10) . . ?
C2 Hf1 C6 106.6(11) . . ?
B2 Hf1 C6 106.3(8) . . ?
C5 Hf1 C8 134.1(10) . . ?
B1 Hf1 C8 85.8(7) . . ?
C10 Hf1 C8 54.4(8) . . ?
C1 Hf1 C8 135.2(10) . . ?
C2 Hf1 C8 154.4(11) . . ?
B2 Hf1 C8 88.2(9) . . ?
C6 Hf1 C8 53.0(8) . . ?
C5 Hf1 C3 51.9(11) . . ?
B1 Hf1 C3 87.7(9) . . ?
C10 Hf1 C3 131.9(10) . . ?
C1 Hf1 C3 50.6(11) . . ?
C2 Hf1 C3 28.2(11) . . ?
B2 Hf1 C3 86.6(10) . . ?
C6 Hf1 C3 132.5(10) . . ?
C8 Hf1 C3 173.5(9) . . ?
C5 Hf1 C9 103.3(10) . . ?
B1 Hf1 C9 106.4(7) . . ?
C10 Hf1 C9 33.6(7) . . ?
C1 Hf1 C9 120.7(10) . . ?
C2 Hf1 C9 151.6(11) . . ?
B2 Hf1 C9 120.7(9) . . ?
C6 Hf1 C9 54.5(8) . . ?
C8 Hf1 C9 33.3(9) . . ?
C3 Hf1 C9 150.6(11) . . ?
C5 Hf1 C7 125.3(11) . . ?
B1 Hf1 C7 99.9(7) . . ?
C10 Hf1 C7 53.1(8) . . ?
C1 Hf1 C7 107.7(11) . . ?
C2 Hf1 C7 122.6(12) . . ?
B2 Hf1 C7 81.8(9) . . ?
C6 Hf1 C7 31.0(8) . . ?
C8 Hf1 C7 31.9(8) . . ?
C3 Hf1 C7 150.2(10) . . ?
C9 Hf1 C7 54.0(9) . . ?
C5 Hf1 C4 35.1(10) . . ?
B1 Hf1 C4 99.6(8) . . ?
C10 Hf1 C4 111.9(10) . . ?
C1 Hf1 C4 55.3(11) . . ?
C2 Hf1 C4 49.1(12) . . ?
B2 Hf1 C4 111.8(10) . . ?
C6 Hf1 C4 129.3(10) . . ?
C8 Hf1 C4 154.3(10) . . ?
C3 Hf1 C4 28.0(9) . . ?
C9 Hf1 C4 122.6(11) . . ?
C7 Hf1 C4 160.2(10) . . ?
B5 Hf2 B7 38.3(6) . . ?
B5 Hf2 C14 139.1(9) . . ?
B7 Hf2 C14 131.2(7) . . ?
B5 Hf2 C17 140.2(10) . . ?
B7 Hf2 C17 135.4(8) . . ?
C14 Hf2 C17 78.4(10) . . ?
B5 Hf2 C18 108.8(11) . . ?
B7 Hf2 C18 122.7(9) . . ?
C14 Hf2 C18 103.9(10) . . ?
C17 Hf2 C18 33.1(11) . . ?
B5 Hf2 C16 131.3(9) . . ?
B7 Hf2 C16 106.4(8) . . ?
C14 Hf2 C16 87.8(10) . . ?
C17 Hf2 C16 33.0(9) . . ?
C18 Hf2 C16 55.1(11) . . ?
B5 Hf2 C13 126.5(9) . . ?
B7 Hf2 C13 101.7(7) . . ?
C14 Hf2 C13 32.2(9) . . ?
C17 Hf2 C13 92.2(10) . . ?
C18 Hf2 C13 124.6(11) . . ?
C16 Hf2 C13 83.7(10) . . ?
B5 Hf2 B9 41.8(7) . . ?
B7 Hf2 B9 80.1(6) . . ?
C14 Hf2 B9 120.7(10) . . ?
C17 Hf2 B9 116.1(12) . . ?
C18 Hf2 B9 84.9(13) . . ?
C16 Hf2 B9 136.8(12) . . ?
C13 Hf2 B9 138.0(12) . . ?
B5 Hf2 C11 84.8(10) . . ?
B7 Hf2 C11 89.6(9) . . ?
C14 Hf2 C11 54.3(10) . . ?
C17 Hf2 C11 131.3(11) . . ?
C18 Hf2 C11 143.1(12) . . ?
C16 Hf2 C11 137.8(11) . . ?
C13 Hf2 C11 54.5(11) . . ?
B9 Hf2 C11 83.7(13) . . ?
B5 Hf2 C20 99.6(9) . . ?
B7 Hf2 C20 82.7(7) . . ?
C14 Hf2 C20 119.7(9) . . ?
C17 Hf2 C20 52.8(9) . . ?
C18 Hf2 C20 53.2(10) . . ?
C16 Hf2 C20 32.0(9) . . ?
C13 Hf2 C20 109.6(10) . . ?
B9 Hf2 C20 112.2(12) . . ?
C11 Hf2 C20 160.6(12) . . ?
B5 Hf2 C12 94.8(9) . . ?
B7 Hf2 C12 78.7(7) . . ?
C14 Hf2 C12 53.0(8) . . ?
C17 Hf2 C12 124.4(11) . . ?
C18 Hf2 C12 156.0(11) . . ?
C16 Hf2 C12 111.6(11) . . ?
C13 Hf2 C12 32.2(9) . . ?
B9 Hf2 C12 111.5(13) . . ?
C11 Hf2 C12 32.5(11) . . ?
C20 Hf2 C12 128.1(11) . . ?
B5 Hf2 C15 109.4(10) . . ?
B7 Hf2 C15 122.2(9) . . ?
C14 Hf2 C15 33.2(9) . . ?
C17 Hf2 C15 100.4(11) . . ?
C18 Hf2 C15 112.3(11) . . ?
C16 Hf2 C15 119.3(11) . . ?
C13 Hf2 C15 54.4(11) . . ?
B9 Hf2 C15 88.7(11) . . ?
C11 Hf2 C15 32.6(11) . . ?
C20 Hf2 C15 150.9(10) . . ?
C12 Hf2 C15 53.4(11) . . ?

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
C5 C1 C2 C3 -1(4) . . . . ?
Hf1 C1 C2 C3 -67(3) . . . . ?
C5 C1 C2 Hf1 66.4(16) . . . . ?
C1 C2 C3 C4 0(5) . . . . ?
Hf1 C2 C3 C4 -66(3) . . . . ?
C1 C2 C3 Hf1 66(3) . . . . ?
C2 C3 C4 C5 1(4) . . . . ?
Hf1 C3 C4 C5 -64.1(17) . . . . ?
C2 C3 C4 Hf1 65(3) . . . . ?
C3 C4 C5 C1 -1(3) . . . . ?
Hf1 C4 C5 C1 -69.0(14) . . . . ?
C3 C4 C5 Hf1 68(2) . . . . ?
C2 C1 C5 C4 1(3) . . . . ?
Hf1 C1 C5 C4 70.3(15) . . . . ?
C2 C1 C5 Hf1 -69(2) . . . . ?
C10 C6 C7 C8 -1(3) . . . . ?
Hf1 C6 C7 C8 65.1(17) . . . . ?
C10 C6 C7 Hf1 -65.6(15) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
Hf1 C7 C8 C9 66.4(16) . . . . ?
C6 C7 C8 Hf1 -65.1(17) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
Hf1 C8 C9 C10 65.5(14) . . . . ?
C7 C8 C9 Hf1 -67.0(16) . . . . ?
C7 C6 C10 C9 0(3) . . . . ?
Hf1 C6 C10 C9 -67.6(14) . . . . ?
C7 C6 C10 Hf1 67.2(17) . . . . ?
C8 C9 C10 C6 1(2) . . . . ?
Hf1 C9 C10 C6 67.6(15) . . . . ?
C8 C9 C10 Hf1 -66.4(14) . . . . ?
C15 C11 C12 C13 -3(3) . . . . ?
Hf2 C11 C12 C13 64.8(19) . . . . ?
C15 C11 C12 Hf2 -67(2) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
Hf2 C12 C13 C14 66.6(17) . . . . ?
C11 C12 C13 Hf2 -65(2) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
Hf2 C13 C14 C15 67.2(18) . . . . ?
C12 C13 C14 Hf2 -67.4(17) . . . . ?
C12 C11 C15 C14 2(3) . . . . ?
Hf2 C11 C15 C14 -64.9(19) . . . . ?
C12 C11 C15 Hf2 67(2) . . . . ?
C13 C14 C15 C11 -1(3) . . . . ?
Hf2 C14 C15 C11 66(2) . . . . ?
C13 C14 C15 Hf2 -67.1(17) . . . . ?
C20 C16 C17 C18 2(3) . . . . ?
Hf2 C16 C17 C18 -66(2) . . . . ?
C20 C16 C17 Hf2 68.2(18) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
Hf2 C17 C18 C19 -69(2) . . . . ?
C16 C17 C18 Hf2 66.0(19) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
Hf2 C18 C19 C20 -66(2) . . . . ?
C17 C18 C19 Hf2 67.4(19) . . . . ?
C18 C19 C20 C16 0(3) . . . . ?
Hf2 C19 C20 C16 -65.0(19) . . . . ?
C18 C19 C20 Hf2 65(2) . . . . ?
C17 C16 C20 C19 -1(3) . . . . ?
Hf2 C16 C20 C19 66(2) . . . . ?
C17 C16 C20 Hf2 -67.1(18) . . . . ?
C27 C22 C23 C24 -5(4) . . . . ?
C21 C22 C23 C24 -179(3) . . . . ?
C22 C23 C24 C25 0(5) . . . . ?
C23 C24 C25 C26 4(5) . . . . ?
C24 C25 C26 C27 -3(5) . . . . ?
C23 C22 C27 C26 6(4) . . . . ?
C21 C22 C27 C26 -180(2) . . . . ?
C25 C26 C27 C22 -2(4) . . . . ?
B7 B1 B2 B4 4(2) . . . . ?
B8 B1 B2 B4 178(2) . . . . ?
B6 B1 B2 B4 -44.5(18) . . . . ?
B3 B1 B2 B4 44.9(18) . . . . ?
Hf1 B1 B2 B4 -180(2) . . . . ?
B7 B1 B2 B3 -41.2(14) . . . . ?
B8 B1 B2 B3 134(3) . . . . ?
B6 B1 B2 B3 -89.4(13) . . . . ?
Hf1 B1 B2 B3 135.5(13) . . . . ?
B7 B1 B2 B6 48.2(13) . . . . ?
B8 B1 B2 B6 -137(3) . . . . ?
B3 B1 B2 B6 89.4(13) . . . . ?
Hf1 B1 B2 B6 -135.2(12) . . . . ?
B7 B1 B2 Hf1 -176.6(11) . . . . ?
B8 B1 B2 Hf1 -2(3) . . . . ?
B6 B1 B2 Hf1 135.2(12) . . . . ?
B3 B1 B2 Hf1 -135.5(13) . . . . ?
B1 B2 B3 B7 38.0(12) . . . . ?
B4 B2 B3 B7 -92.3(17) . . . . ?
B6 B2 B3 B7 -28.2(13) . . . . ?
Hf1 B2 B3 B7 86.2(15) . . . . ?
B1 B2 B3 B4 130.3(18) . . . . ?
B6 B2 B3 B4 64.2(15) . . . . ?
Hf1 B2 B3 B4 178.5(19) . . . . ?
B1 B2 B3 B5 91.6(15) . . . . ?
B4 B2 B3 B5 -38.8(15) . . . . ?
B6 B2 B3 B5 25.4(14) . . . . ?
Hf1 B2 B3 B5 139.7(14) . . . . ?
B4 B2 B3 B1 -130.3(18) . . . . ?
B6 B2 B3 B1 -66.2(11) . . . . ?
Hf1 B2 B3 B1 48.2(11) . . . . ?
B2 B1 B3 B7 -131.2(16) . . . . ?
B8 B1 B3 B7 89.5(19) . . . . ?
B6 B1 B3 B7 -65.7(11) . . . . ?
Hf1 B1 B3 B7 -178.7(11) . . . . ?
B2 B1 B3 B4 -39.1(14) . . . . ?
B7 B1 B3 B4 92.1(14) . . . . ?
B8 B1 B3 B4 -178.4(16) . . . . ?
B6 B1 B3 B4 26.5(12) . . . . ?
Hf1 B1 B3 B4 -86.6(14) . . . . ?
B7 B1 B3 B2 131.2(16) . . . . ?
B8 B1 B3 B2 -139(2) . . . . ?
B6 B1 B3 B2 65.6(13) . . . . ?
Hf1 B1 B3 B2 -47.5(13) . . . . ?
B2 B1 B3 B5 -94.6(16) . . . . ?
B7 B1 B3 B5 36.7(11) . . . . ?
B8 B1 B3 B5 126.2(18) . . . . ?
B6 B1 B3 B5 -29.0(12) . . . . ?
Hf1 B1 B3 B5 -142.0(10) . . . . ?
B1 B2 B4 B5 -1(3) . . . . ?
B3 B2 B4 B5 46.3(19) . . . . ?
B6 B2 B4 B5 -46.7(18) . . . . ?
B1 B2 B4 B3 -47.6(17) . . . . ?
B6 B2 B4 B3 -92.9(14) . . . . ?
B1 B2 B4 B6 45.3(16) . . . . ?
B3 B2 B4 B6 92.9(14) . . . . ?
B7 B3 B4 B2 92.6(16) . . . . ?
B5 B3 B4 B2 130.8(19) . . . . ?
B1 B3 B4 B2 37.7(13) . . . . ?
B7 B3 B4 B5 -38.3(14) . . . . ?
B2 B3 B4 B5 -130.8(19) . . . . ?
B1 B3 B4 B5 -93.2(15) . . . . ?
B7 B3 B4 B6 28.3(12) . . . . ?
B2 B3 B4 B6 -64.3(13) . . . . ?
B5 B3 B4 B6 66.5(14) . . . . ?
B1 B3 B4 B6 -26.6(12) . . . . ?
B2 B4 B5 B7 -2(3) . . . . ?
B3 B4 B5 B7 44.1(16) . . . . ?
B6 B4 B5 B7 -47.4(16) . . . . ?
B2 B4 B5 B9 176(2) . . . . ?
B3 B4 B5 B9 -138(2) . . . . ?
B6 B4 B5 B9 131(2) . . . . ?
B2 B4 B5 B3 -45.8(19) . . . . ?
B6 B4 B5 B3 -91.5(14) . . . . ?
B2 B4 B5 B6 45.6(18) . . . . ?
B3 B4 B5 B6 91.5(14) . . . . ?
B4 B3 B5 B7 -129.6(18) . . . . ?
B2 B3 B5 B7 -90.7(14) . . . . ?
B1 B3 B5 B7 -37.4(11) . . . . ?
B7 B3 B5 B4 129.6(18) . . . . ?
B2 B3 B5 B4 38.9(15) . . . . ?
B1 B3 B5 B4 92.2(16) . . . . ?
B7 B3 B5 B9 -139(3) . . . . ?
B4 B3 B5 B9 91(3) . . . . ?
B2 B3 B5 B9 130(3) . . . . ?
B1 B3 B5 B9 -177(2) . . . . ?
B7 B3 B5 B6 65.9(12) . . . . ?
B4 B3 B5 B6 -63.8(14) . . . . ?
B2 B3 B5 B6 -24.8(13) . . . . ?
B1 B3 B5 B6 28.4(12) . . . . ?
B7 B3 B5 Hf2 -47.2(13) . . . . ?
B4 B3 B5 Hf2 -176.9(19) . . . . ?
B2 B3 B5 Hf2 -137.9(13) . . . . ?
B1 B3 B5 Hf2 -84.7(14) . . . . ?
B5 B4 B6 B2 130.7(18) . . . . ?
B3 B4 B6 B2 64.8(13) . . . . ?
B2 B4 B6 B7 -91.8(14) . . . . ?
B5 B4 B6 B7 38.9(13) . . . . ?
B3 B4 B6 B7 -27.0(12) . . . . ?
B2 B4 B6 B1 -37.3(13) . . . . ?
B5 B4 B6 B1 93.4(14) . . . . ?
B3 B4 B6 B1 27.5(12) . . . . ?
B2 B4 B6 B5 -130.7(18) . . . . ?
B3 B4 B6 B5 -65.9(14) . . . . ?
B1 B2 B6 B4 -131.6(17) . . . . ?
B3 B2 B6 B4 -62.8(14) . . . . ?
Hf1 B2 B6 B4 -179.1(18) . . . . ?
B1 B2 B6 B7 -41.9(12) . . . . ?
B4 B2 B6 B7 89.7(15) . . . . ?
B3 B2 B6 B7 26.9(12) . . . . ?
Hf1 B2 B6 B7 -89.4(14) . . . . ?
B4 B2 B6 B1 131.6(17) . . . . ?
B3 B2 B6 B1 68.8(12) . . . . ?
Hf1 B2 B6 B1 -47.5(11) . . . . ?
B1 B2 B6 B5 -93.6(14) . . . . ?
B4 B2 B6 B5 38.0(14) . . . . ?
B3 B2 B6 B5 -24.8(13) . . . . ?
Hf1 B2 B6 B5 -141.1(12) . . . . ?
B2 B1 B6 B4 37.9(13) . . . . ?
B7 B1 B6 B4 -87.2(13) . . . . ?
B8 B1 B6 B4 179.3(17) . . . . ?
B3 B1 B6 B4 -25.9(12) . . . . ?
Hf1 B1 B6 B4 86.1(13) . . . . ?
B7 B1 B6 B2 -125.0(15) . . . . ?
B8 B1 B6 B2 141(2) . . . . ?
B3 B1 B6 B2 -63.8(12) . . . . ?
Hf1 B1 B6 B2 48.2(12) . . . . ?
B2 B1 B6 B7 125.0(15) . . . . ?
B8 B1 B6 B7 -93.5(19) . . . . ?
B3 B1 B6 B7 61.2(11) . . . . ?
Hf1 B1 B6 B7 173.3(13) . . . . ?
B2 B1 B6 B5 92.2(16) . . . . ?
B7 B1 B6 B5 -32.8(11) . . . . ?
B8 B1 B6 B5 -126.3(19) . . . . ?
B3 B1 B6 B5 28.4(12) . . . . ?
Hf1 B1 B6 B5 140.4(11) . . . . ?
B7 B5 B6 B4 126.8(17) . . . . ?
B9 B5 B6 B4 -95(3) . . . . ?
B3 B5 B6 B4 63.1(15) . . . . ?
Hf2 B5 B6 B4 175.7(19) . . . . ?
B7 B5 B6 B2 88.3(13) . . . . ?
B4 B5 B6 B2 -38.4(15) . . . . ?
B9 B5 B6 B2 -133(2) . . . . ?
B3 B5 B6 B2 24.6(13) . . . . ?
Hf2 B5 B6 B2 137.2(13) . . . . ?
B4 B5 B6 B7 -126.8(17) . . . . ?
B9 B5 B6 B7 138(3) . . . . ?
B3 B5 B6 B7 -63.7(11) . . . . ?
Hf2 B5 B6 B7 48.9(11) . . . . ?
B7 B5 B6 B1 34.3(11) . . . . ?
B4 B5 B6 B1 -92.5(16) . . . . ?
B9 B5 B6 B1 173(2) . . . . ?
B3 B5 B6 B1 -29.4(13) . . . . ?
Hf2 B5 B6 B1 83.2(15) . . . . ?
B4 B5 B7 B1 4(2) . . . . ?
B9 B5 B7 B1 -173(3) . . . . ?
B3 B5 B7 B1 48.1(15) . . . . ?
B6 B5 B7 B1 -42.0(15) . . . . ?
Hf2 B5 B7 B1 -176.3(13) . . . . ?
B4 B5 B7 B3 -43.8(18) . . . . ?
B9 B5 B7 B3 139(4) . . . . ?
B6 B5 B7 B3 -90.1(13) . . . . ?
Hf2 B5 B7 B3 135.6(12) . . . . ?
B4 B5 B7 B6 46.4(17) . . . . ?
B9 B5 B7 B6 -131(4) . . . . ?
B3 B5 B7 B6 90.1(13) . . . . ?
Hf2 B5 B7 B6 -134.3(12) . . . . ?
B4 B5 B7 Hf2 -179(2) . . . . ?
B9 B5 B7 Hf2 3(3) . . . . ?
B3 B5 B7 Hf2 -135.6(12) . . . . ?
B6 B5 B7 Hf2 134.3(12) . . . . ?
B2 B1 B7 B5 -5(2) . . . . ?
B8 B1 B7 B5 178.3(15) . . . . ?
B6 B1 B7 B5 43.0(16) . . . . ?
B3 B1 B7 B5 -47.5(16) . . . . ?
B2 B1 B7 B3 42.4(15) . . . . ?
B8 B1 B7 B3 -134.2(16) . . . . ?
B6 B1 B7 B3 90.5(14) . . . . ?
B2 B1 B7 B6 -48.1(15) . . . . ?
B8 B1 B7 B6 135.3(16) . . . . ?
B3 B1 B7 B6 -90.5(14) . . . . ?
B4 B3 B7 B5 39.4(13) . . . . ?
B2 B3 B7 B5 95.1(16) . . . . ?
B1 B3 B7 B5 132.1(14) . . . . ?
B4 B3 B7 B1 -92.8(13) . . . . ?
B2 B3 B7 B1 -37.0(11) . . . . ?
B5 B3 B7 B1 -132.1(14) . . . . ?
B4 B3 B7 B6 -27.9(12) . . . . ?
B2 B3 B7 B6 27.8(13) . . . . ?
B5 B3 B7 B6 -67.3(12) . . . . ?
B1 B3 B7 B6 64.9(10) . . . . ?
B4 B3 B7 Hf2 88.2(14) . . . . ?
B2 B3 B7 Hf2 143.9(11) . . . . ?
B5 B3 B7 Hf2 48.8(13) . . . . ?
B1 B3 B7 Hf2 -179.1(12) . . . . ?
B4 B6 B7 B5 -40.4(14) . . . . ?
B2 B6 B7 B5 -95.2(15) . . . . ?
B1 B6 B7 B5 -136.6(15) . . . . ?
B4 B6 B7 B1 96.2(14) . . . . ?
B2 B6 B7 B1 41.4(11) . . . . ?
B5 B6 B7 B1 136.6(15) . . . . ?
B4 B6 B7 B3 27.2(13) . . . . ?
B2 B6 B7 B3 -27.6(13) . . . . ?
B1 B6 B7 B3 -69.0(11) . . . . ?
B5 B6 B7 B3 67.6(13) . . . . ?
B4 B6 B7 Hf2 -90.0(13) . . . . ?
B2 B6 B7 Hf2 -144.8(11) . . . . ?
B1 B6 B7 Hf2 173.8(13) . . . . ?
B5 B6 B7 Hf2 -49.6(13) . . . . ?
B2 B1 B8 Hf1 2(3) . . . . ?
B7 B1 B8 Hf1 176.3(13) . . . . ?
B6 B1 B8 Hf1 -110.1(18) . . . . ?
B3 B1 B8 Hf1 108.8(17) . . . . ?
B7 B5 B9 Hf2 -3(3) . . . . ?
B4 B5 B9 Hf2 179(2) . . . . ?
B3 B5 B9 Hf2 108(3) . . . . ?
B6 B5 B9 Hf2 -108(2) . . . . ?

_refine_diff_density_max         2.619
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.276

####################################################################### 
# 
# 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_ZR
_database_code_depnum_ccdc_archive 'CCDC 1568097'
_audit_update_record             
;
2017-08-10 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H39 B9 Zr2'
_chemical_formula_weight         643.31

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.2544(6)
_cell_length_b                   12.8796(3)
_cell_length_c                   14.6295(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.855(2)
_cell_angle_gamma                90
_cell_volume                     3057.85(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4687
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22.9

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23741
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5391
_reflns_number_gt                3722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+1.6215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5391
_refine_ls_number_parameters     435
_refine_ls_number_restraints     458
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4836(7) 0.3106(5) 0.1006(5) 0.120(2) Uani 1 1 d . U . . .
H1 H 0.4765 0.2389 0.0980 0.144 Uiso 1 1 calc R U . . .
C2 C 0.4238(4) 0.3825(7) 0.0728(4) 0.0945(19) Uani 1 1 d . U . . .
H2 H 0.3675 0.3694 0.0465 0.113 Uiso 1 1 calc R U . . .
C3 C 0.4585(6) 0.4738(5) 0.0893(4) 0.098(2) Uani 1 1 d . U . . .
H3 H 0.4310 0.5371 0.0767 0.117 Uiso 1 1 calc R U . . .
C4 C 0.5410(6) 0.4611(7) 0.1278(4) 0.122(3) Uani 1 1 d . U . . .
H4 H 0.5808 0.5128 0.1474 0.146 Uiso 1 1 calc R U . . .
C5 C 0.5529(5) 0.3597(9) 0.1316(5) 0.122(3) Uani 1 1 d . U . . .
H5 H 0.6044 0.3279 0.1536 0.147 Uiso 1 1 calc R U . . .
C6 C 0.5598(3) 0.3030(4) 0.4068(3) 0.0745(14) Uani 1 1 d . U . . .
H6 H 0.5396 0.2393 0.4184 0.089 Uiso 1 1 calc R U . . .
C7 C 0.5385(3) 0.3966(4) 0.4325(3) 0.0666(13) Uani 1 1 d . U . . .
H7 H 0.5002 0.4076 0.4635 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5820(3) 0.4732(4) 0.4055(3) 0.0691(14) Uani 1 1 d . U . . .
H8 H 0.5791 0.5441 0.4156 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6316(3) 0.4239(4) 0.3598(3) 0.0655(13) Uani 1 1 d . U . . .
H9 H 0.6678 0.4559 0.3339 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6162(3) 0.3179(4) 0.3610(3) 0.0672(13) Uani 1 1 d . U . . .
H10 H 0.6400 0.2660 0.3351 0.081 Uiso 1 1 calc R U . . .
C11 C 0.0881(3) 0.4770(6) 0.1046(4) 0.0900(18) Uani 1 1 d . U . . .
H11 H 0.1332 0.4977 0.0879 0.108 Uiso 1 1 calc R U . . .
C12 C 0.0550(4) 0.3813(5) 0.0915(4) 0.102(2) Uani 1 1 d . U . . .
H12 H 0.0733 0.3245 0.0652 0.122 Uiso 1 1 calc R U . . .
C13 C -0.0134(3) 0.3828(5) 0.1255(4) 0.0927(18) Uani 1 1 d . U . . .
H13 H -0.0483 0.3280 0.1261 0.111 Uiso 1 1 calc R U . . .
C14 C -0.0168(3) 0.4823(4) 0.1571(3) 0.0732(14) Uani 1 1 d . U . . .
H14 H -0.0559 0.5074 0.1823 0.088 Uiso 1 1 calc R U . . .
C15 C 0.0457(3) 0.5385(4) 0.1457(4) 0.0811(15) Uani 1 1 d . U . . .
H15 H 0.0574 0.6077 0.1633 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0820(4) 0.3816(5) 0.4229(4) 0.0971(19) Uani 1 1 d . U . . .
H16 H 0.0525 0.3229 0.4287 0.117 Uiso 1 1 calc R U . . .
C17 C 0.0498(3) 0.4767(5) 0.3859(4) 0.0841(16) Uani 1 1 d . U . . .
H17 H -0.0058 0.4937 0.3623 0.101 Uiso 1 1 calc R U . . .
C18 C 0.1132(4) 0.5418(4) 0.3894(4) 0.0799(15) Uani 1 1 d . U . . .
H18 H 0.1080 0.6101 0.3675 0.096 Uiso 1 1 calc R U . . .
C19 C 0.1858(3) 0.4895(5) 0.4306(3) 0.0764(14) Uani 1 1 d . U . . .
H19 H 0.2383 0.5170 0.4431 0.092 Uiso 1 1 calc R U . . .
C20 C 0.1684(4) 0.3905(5) 0.4505(4) 0.0870(17) Uani 1 1 d . U . . .
H20 H 0.2066 0.3383 0.4774 0.104 Uiso 1 1 calc R U . . .
C21 C 0.8052(4) 0.3247(6) 0.2727(6) 0.075(2) Uani 0.703(6) 1 d D U P A 1
C22 C 0.7770(14) 0.2402(10) 0.2127(8) 0.080(4) Uani 0.703(6) 1 d D U P A 1
H22 H 0.7790 0.1735 0.2379 0.096 Uiso 0.703(6) 1 calc R U P A 1
C23 C 0.7455(5) 0.2584(6) 0.1135(7) 0.087(3) Uani 0.703(6) 1 d D U P A 1
H23 H 0.7231 0.2023 0.0732 0.104 Uiso 0.703(6) 1 calc R U P A 1
C24 C 0.7450(11) 0.3507(8) 0.0715(10) 0.088(3) Uani 0.703(6) 1 d D U P A 1
H24 H 0.7270 0.3590 0.0044 0.105 Uiso 0.703(6) 1 calc R U P A 1
C25 C 0.7734(5) 0.4336(7) 0.1355(8) 0.090(3) Uani 0.703(6) 1 d D U P A 1
H25 H 0.7719 0.4998 0.1096 0.108 Uiso 0.703(6) 1 calc R U P A 1
C26 C 0.8034(17) 0.4229(11) 0.2347(8) 0.070(3) Uani 0.703(6) 1 d D U P A 1
H26 H 0.8219 0.4801 0.2750 0.084 Uiso 0.703(6) 1 calc R U P A 1
C27 C 0.8395(17) 0.3088(12) 0.3789(10) 0.122(6) Uani 0.703(6) 1 d D U P A 1
H27A H 0.8564 0.3744 0.4106 0.183 Uiso 0.703(6) 1 calc R U P A 1
H27B H 0.7982 0.2785 0.4010 0.183 Uiso 0.703(6) 1 calc R U P A 1
H27C H 0.8862 0.2632 0.3940 0.183 Uiso 0.703(6) 1 calc R U P A 1
C21' C 0.7789(10) 0.3496(15) 0.1746(17) 0.078(4) Uani 0.297(6) 1 d D U P A 2
C22' C 0.768(4) 0.254(3) 0.210(2) 0.078(5) Uani 0.297(6) 1 d D U P A 2
H22' H 0.7391 0.2027 0.1667 0.094 Uiso 0.297(6) 1 calc R U P A 2
C23' C 0.7977(10) 0.2313(15) 0.3076(16) 0.085(4) Uani 0.297(6) 1 d D U P A 2
H23' H 0.7937 0.1638 0.3282 0.102 Uiso 0.297(6) 1 calc R U P A 2
C24' C 0.833(3) 0.3060(18) 0.375(3) 0.085(7) Uani 0.297(6) 1 d D U P A 2
H24' H 0.8532 0.2909 0.4409 0.102 Uiso 0.297(6) 1 calc R U P A 2
C25' C 0.8383(10) 0.4037(13) 0.3415(16) 0.077(4) Uani 0.297(6) 1 d D U P A 2
H25' H 0.8598 0.4571 0.3856 0.093 Uiso 0.297(6) 1 calc R U P A 2
C26' C 0.812(5) 0.424(3) 0.2436(16) 0.077(6) Uani 0.297(6) 1 d D U P A 2
H26' H 0.8170 0.4916 0.2233 0.093 Uiso 0.297(6) 1 calc R U P A 2
C27' C 0.752(3) 0.395(3) 0.073(2) 0.141(14) Uani 0.297(6) 1 d D U P A 2
H27D H 0.7289 0.3409 0.0262 0.212 Uiso 0.297(6) 1 calc R U P A 2
H27E H 0.7109 0.4474 0.0667 0.212 Uiso 0.297(6) 1 calc R U P A 2
H27F H 0.7984 0.4250 0.0609 0.212 Uiso 0.297(6) 1 calc R U P A 2
B1 B 0.3833(3) 0.5327(3) 0.2620(4) 0.0402(11) Uani 1 1 d . . . . .
B2 B 0.3487(2) 0.4037(3) 0.2592(3) 0.0323(9) Uani 1 1 d . . . . .
B3 B 0.3719(3) 0.2834(3) 0.2553(4) 0.0480(13) Uani 1 1 d . . . . .
H3A H 0.4203 0.2299 0.2514 0.058 Uiso 1 1 calc R U . . .
B4 B 0.2954(3) 0.2084(4) 0.2582(5) 0.0714(18) Uani 1 1 d . . . . .
B5 B 0.2194(3) 0.2826(3) 0.2640(4) 0.0546(14) Uani 1 1 d . . . . .
B6 B 0.2544(2) 0.3989(3) 0.2643(3) 0.0359(10) Uani 1 1 d . . . . .
H6A H 0.2407 0.4820 0.2673 0.043 Uiso 1 1 calc R U . . .
B7 B 0.3254(3) 0.3102(3) 0.3450(4) 0.0506(13) Uani 1 1 d . . . . .
H7A H 0.3512 0.3061 0.4247 0.061 Uiso 1 1 calc R U . . .
B8 B 0.2707(3) 0.3144(3) 0.1747(4) 0.0533(13) Uani 1 1 d . . . . .
H8A H 0.2452 0.3141 0.0948 0.064 Uiso 1 1 calc R U . . .
B9 B 0.1343(4) 0.2101(4) 0.2698(7) 0.083(2) Uani 1 1 d . . . . .
Zr1 Zr 0.48756(2) 0.39563(2) 0.25177(3) 0.03181(11) Uani 1 1 d . . . . .
Zr2 Zr 0.11292(2) 0.40601(3) 0.26983(3) 0.04213(13) Uani 1 1 d . . . . .
H1X H 0.346(2) 0.577(2) 0.197(2) 0.042(10) Uiso 1 1 d . . . . .
H2X H 0.451(2) 0.538(3) 0.257(3) 0.059(11) Uiso 1 1 d . . . . .
H3X H 0.388(2) 0.572(3) 0.329(3) 0.050(11) Uiso 1 1 d . . . . .
H5X H 0.077(3) 0.262(4) 0.273(3) 0.109(16) Uiso 1 1 d . . . . .
H6X H 0.104(3) 0.164(4) 0.200(3) 0.103(18) Uiso 1 1 d . . . . .
H7X H 0.154(2) 0.166(3) 0.340(3) 0.071(14) Uiso 1 1 d . . . . .
H8X H 0.298(3) 0.124(4) 0.259(3) 0.096(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.292(9) . ?
C1 C2 1.343(9) . ?
C1 Zr1 2.448(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.305(8) . ?
C2 Zr1 2.477(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(9) . ?
C3 Zr1 2.471(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.321(10) . ?
C4 Zr1 2.447(5) . ?
C4 H4 0.9300 . ?
C5 Zr1 2.434(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.350(6) . ?
C6 C10 1.369(6) . ?
C6 Zr1 2.490(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(6) . ?
C7 Zr1 2.486(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(6) . ?
C8 Zr1 2.494(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(6) . ?
C9 Zr1 2.479(4) . ?
C9 H9 0.9300 . ?
C10 Zr1 2.464(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.344(8) . ?
C11 C15 1.350(7) . ?
C11 Zr2 2.482(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.429(8) . ?
C12 Zr2 2.477(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(7) . ?
C13 Zr2 2.484(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(6) . ?
C14 Zr2 2.488(4) . ?
C14 H14 0.9300 . ?
C15 Zr2 2.475(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(7) . ?
C16 C20 1.411(7) . ?
C16 Zr2 2.492(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(7) . ?
C17 Zr2 2.480(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(7) . ?
C18 Zr2 2.472(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(7) . ?
C19 Zr2 2.503(5) . ?
C19 H19 0.9300 . ?
C20 Zr2 2.495(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(12) . ?
C21 C26 1.377(12) . ?
C21 C27 1.477(14) . ?
C22 C23 1.386(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.337(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C21' C26' 1.370(19) . ?
C21' C22' 1.379(19) . ?
C21' C27' 1.519(19) . ?
C22' C23' 1.372(18) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.364(19) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.362(19) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.373(18) . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
B1 B2 1.761(5) . ?
B1 Zr1 2.561(4) . ?
B1 H1X 1.10(3) . ?
B1 H2X 1.20(4) . ?
B1 H3X 1.09(4) . ?
B2 B3 1.606(5) . ?
B2 B6 1.656(6) . ?
B2 B7 1.879(6) . ?
B2 B8 1.880(6) . ?
B2 Zr1 2.437(4) . ?
B3 B4 1.648(6) . ?
B3 B7 1.788(7) . ?
B3 B8 1.788(7) . ?
B3 Zr1 2.479(4) . ?
B3 H3A 1.1000 . ?
B4 B5 1.647(6) . ?
B4 B7 1.775(8) . ?
B4 B8 1.784(8) . ?
B4 H8X 1.08(4) . ?
B5 B6 1.615(6) . ?
B5 B9 1.766(6) . ?
B5 B7 1.844(7) . ?
B5 B8 1.855(7) . ?
B5 Zr2 2.453(4) . ?
B6 B7 1.794(6) . ?
B6 B8 1.798(6) . ?
B6 Zr2 2.472(4) . ?
B6 H6A 1.1000 . ?
B7 H7A 1.1000 . ?
B8 H8A 1.1000 . ?
B9 Zr2 2.550(5) . ?
B9 H5X 1.22(5) . ?
B9 H6X 1.15(5) . ?
B9 H7X 1.12(4) . ?
Zr1 H2X 1.95(3) . ?
Zr2 H5X 1.97(5) . ?

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
C5 C1 C2 107.1(7) . . ?
C5 C1 Zr1 74.1(4) . . ?
C2 C1 Zr1 75.4(3) . . ?
C5 C1 H1 126.5 . . ?
C2 C1 H1 126.5 . . ?
Zr1 C1 H1 116.3 . . ?
C3 C2 C1 108.0(6) . . ?
C3 C2 Zr1 74.4(3) . . ?
C1 C2 Zr1 73.0(3) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Zr1 C2 H2 118.5 . . ?
C2 C3 C4 108.7(6) . . ?
C2 C3 Zr1 75.0(3) . . ?
C4 C3 Zr1 73.1(3) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Zr1 C3 H3 118.2 . . ?
C5 C4 C3 105.3(6) . . ?
C5 C4 Zr1 73.8(4) . . ?
C3 C4 Zr1 75.0(3) . . ?
C5 C4 H4 127.3 . . ?
C3 C4 H4 127.3 . . ?
Zr1 C4 H4 116.3 . . ?
C1 C5 C4 110.9(7) . . ?
C1 C5 Zr1 75.3(4) . . ?
C4 C5 Zr1 74.8(4) . . ?
C1 C5 H5 124.6 . . ?
C4 C5 H5 124.6 . . ?
Zr1 C5 H5 117.1 . . ?
C7 C6 C10 108.5(5) . . ?
C7 C6 Zr1 74.1(3) . . ?
C10 C6 Zr1 72.9(3) . . ?
C7 C6 H6 125.7 . . ?
C10 C6 H6 125.7 . . ?
Zr1 C6 H6 119.1 . . ?
C6 C7 C8 109.5(4) . . ?
C6 C7 Zr1 74.4(3) . . ?
C8 C7 Zr1 74.3(3) . . ?
C6 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
Zr1 C7 H7 117.8 . . ?
C7 C8 C9 107.1(4) . . ?
C7 C8 Zr1 73.7(2) . . ?
C9 C8 Zr1 73.0(2) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
Zr1 C8 H8 118.9 . . ?
C10 C9 C8 106.6(4) . . ?
C10 C9 Zr1 73.1(2) . . ?
C8 C9 Zr1 74.2(2) . . ?
C10 C9 H9 126.7 . . ?
C8 C9 H9 126.7 . . ?
Zr1 C9 H9 118.1 . . ?
C6 C10 C9 108.3(4) . . ?
C6 C10 Zr1 75.0(3) . . ?
C9 C10 Zr1 74.2(2) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Zr1 C10 H10 117.0 . . ?
C12 C11 C15 109.5(5) . . ?
C12 C11 Zr2 74.1(3) . . ?
C15 C11 Zr2 73.9(3) . . ?
C12 C11 H11 125.3 . . ?
C15 C11 H11 125.3 . . ?
Zr2 C11 H11 118.6 . . ?
C11 C12 C13 107.4(5) . . ?
C11 C12 Zr2 74.5(3) . . ?
C13 C12 Zr2 73.6(3) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 H12 126.3 . . ?
Zr2 C12 H12 117.7 . . ?
C14 C13 C12 105.4(5) . . ?
C14 C13 Zr2 74.1(3) . . ?
C12 C13 Zr2 73.0(3) . . ?
C14 C13 H13 127.3 . . ?
C12 C13 H13 127.3 . . ?
Zr2 C13 H13 117.8 . . ?
C15 C14 C13 109.4(5) . . ?
C15 C14 Zr2 73.6(3) . . ?
C13 C14 Zr2 73.9(3) . . ?
C15 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
Zr2 C14 H14 119.0 . . ?
C11 C15 C14 108.4(5) . . ?
C11 C15 Zr2 74.5(3) . . ?
C14 C15 Zr2 74.7(3) . . ?
C11 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
Zr2 C15 H15 117.0 . . ?
C17 C16 C20 106.6(5) . . ?
C17 C16 Zr2 73.4(3) . . ?
C20 C16 Zr2 73.7(3) . . ?
C17 C16 H16 126.7 . . ?
C20 C16 H16 126.7 . . ?
Zr2 C16 H16 118.3 . . ?
C18 C17 C16 108.7(5) . . ?
C18 C17 Zr2 73.7(3) . . ?
C16 C17 Zr2 74.4(3) . . ?
C18 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
Zr2 C17 H17 118.1 . . ?
C17 C18 C19 108.4(5) . . ?
C17 C18 Zr2 74.3(3) . . ?
C19 C18 Zr2 75.3(3) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
Zr2 C18 H18 116.7 . . ?
C20 C19 C18 108.6(5) . . ?
C20 C19 Zr2 73.8(3) . . ?
C18 C19 Zr2 72.8(3) . . ?
C20 C19 H19 125.7 . . ?
C18 C19 H19 125.7 . . ?
Zr2 C19 H19 119.5 . . ?
C19 C20 C16 107.7(5) . . ?
C19 C20 Zr2 74.5(3) . . ?
C16 C20 Zr2 73.5(3) . . ?
C19 C20 H20 126.2 . . ?
C16 C20 H20 126.2 . . ?
Zr2 C20 H20 117.9 . . ?
C22 C21 C26 120.9(10) . . ?
C22 C21 C27 119.2(10) . . ?
C26 C21 C27 119.9(9) . . ?
C21 C22 C23 117.4(10) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C24 C23 C22 124.8(9) . . ?
C24 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
C23 C24 C25 115.2(11) . . ?
C23 C24 H24 122.4 . . ?
C25 C24 H24 122.4 . . ?
C26 C25 C24 123.6(11) . . ?
C26 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C25 C26 C21 117.9(10) . . ?
C25 C26 H26 121.1 . . ?
C21 C26 H26 121.1 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26' C21' C22' 115(3) . . ?
C26' C21' C27' 111(2) . . ?
C22' C21' C27' 133(3) . . ?
C23' C22' C21' 122(3) . . ?
C23' C22' H22' 119.1 . . ?
C21' C22' H22' 119.1 . . ?
C24' C23' C22' 121(3) . . ?
C24' C23' H23' 119.3 . . ?
C22' C23' H23' 119.3 . . ?
C23' C24' C25' 117(3) . . ?
C23' C24' H24' 121.3 . . ?
C25' C24' H24' 121.3 . . ?
C24' C25' C26' 121(3) . . ?
C24' C25' H25' 119.6 . . ?
C26' C25' H25' 119.6 . . ?
C21' C26' C25' 123(3) . . ?
C21' C26' H26' 118.6 . . ?
C25' C26' H26' 118.6 . . ?
C21' C27' H27D 109.5 . . ?
C21' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C21' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
B2 B1 Zr1 65.63(18) . . ?
B2 B1 H1X 111.8(16) . . ?
Zr1 B1 H1X 121.1(17) . . ?
B2 B1 H2X 112.5(16) . . ?
Zr1 B1 H2X 46.9(16) . . ?
H1X B1 H2X 102(2) . . ?
B2 B1 H3X 112.2(18) . . ?
Zr1 B1 H3X 122.8(19) . . ?
H1X B1 H3X 112(2) . . ?
H2X B1 H3X 105(2) . . ?
B3 B2 B6 103.0(3) . . ?
B3 B2 B1 145.6(3) . . ?
B6 B2 B1 111.4(3) . . ?
B3 B2 B7 61.1(3) . . ?
B6 B2 B7 60.6(2) . . ?
B1 B2 B7 137.5(3) . . ?
B3 B2 B8 61.1(3) . . ?
B6 B2 B8 60.8(2) . . ?
B1 B2 B8 138.9(3) . . ?
B7 B2 B8 77.2(3) . . ?
B3 B2 Zr1 72.4(2) . . ?
B6 B2 Zr1 175.4(2) . . ?
B1 B2 Zr1 73.2(2) . . ?
B7 B2 Zr1 116.1(2) . . ?
B8 B2 Zr1 116.1(2) . . ?
B2 B3 B4 110.7(3) . . ?
B2 B3 B7 67.0(3) . . ?
B4 B3 B7 62.1(3) . . ?
B2 B3 B8 67.0(3) . . ?
B4 B3 B8 62.4(3) . . ?
B7 B3 B8 82.0(3) . . ?
B2 B3 Zr1 69.5(2) . . ?
B4 B3 Zr1 179.6(4) . . ?
B7 B3 Zr1 117.9(3) . . ?
B8 B3 Zr1 118.0(3) . . ?
B2 B3 H3A 144.0 . . ?
B4 B3 H3A 105.3 . . ?
B7 B3 H3A 134.2 . . ?
B8 B3 H3A 134.0 . . ?
Zr1 B3 H3A 74.5 . . ?
B3 B4 B5 108.6(3) . . ?
B3 B4 B7 62.8(3) . . ?
B5 B4 B7 65.1(3) . . ?
B3 B4 B8 62.6(3) . . ?
B5 B4 B8 65.3(3) . . ?
B7 B4 B8 82.4(3) . . ?
B3 B4 H8X 123(2) . . ?
B5 B4 H8X 128(2) . . ?
B7 B4 H8X 137(2) . . ?
B8 B4 H8X 140(2) . . ?
B6 B5 B4 103.6(3) . . ?
B6 B5 B9 143.8(4) . . ?
B4 B5 B9 112.6(4) . . ?
B6 B5 B7 62.1(2) . . ?
B4 B5 B7 60.8(3) . . ?
B9 B5 B7 136.9(5) . . ?
B6 B5 B8 62.0(3) . . ?
B4 B5 B8 60.9(3) . . ?
B9 B5 B8 138.9(5) . . ?
B7 B5 B8 78.7(3) . . ?
B6 B5 Zr2 71.5(2) . . ?
B4 B5 Zr2 175.0(3) . . ?
B9 B5 Zr2 72.3(2) . . ?
B7 B5 Zr2 116.3(3) . . ?
B8 B5 Zr2 115.1(3) . . ?
B5 B6 B2 114.0(3) . . ?
B5 B6 B7 65.3(3) . . ?
B2 B6 B7 65.9(2) . . ?
B5 B6 B8 65.6(3) . . ?
B2 B6 B8 65.8(2) . . ?
B7 B6 B8 81.5(3) . . ?
B5 B6 Zr2 70.2(2) . . ?
B2 B6 Zr2 175.7(2) . . ?
B7 B6 Zr2 117.6(2) . . ?
B8 B6 Zr2 116.6(2) . . ?
B5 B6 H6A 144.9 . . ?
B2 B6 H6A 101.1 . . ?
B7 B6 H6A 134.5 . . ?
B8 B6 H6A 135.0 . . ?
Zr2 B6 H6A 74.7 . . ?
B4 B7 B3 55.1(3) . . ?
B4 B7 B6 91.8(3) . . ?
B3 B7 B6 90.9(3) . . ?
B4 B7 B5 54.1(3) . . ?
B3 B7 B5 94.9(3) . . ?
B6 B7 B5 52.7(2) . . ?
B4 B7 B2 94.2(3) . . ?
B3 B7 B2 51.9(2) . . ?
B6 B7 B2 53.5(2) . . ?
B5 B7 B2 94.9(3) . . ?
B4 B7 H7A 129.6 . . ?
B3 B7 H7A 130.4 . . ?
B6 B7 H7A 131.9 . . ?
B5 B7 H7A 128.9 . . ?
B2 B7 H7A 129.6 . . ?
B4 B8 B3 55.0(3) . . ?
B4 B8 B6 91.4(3) . . ?
B3 B8 B6 90.8(3) . . ?
B4 B8 B5 53.8(3) . . ?
B3 B8 B5 94.5(3) . . ?
B6 B8 B5 52.4(2) . . ?
B4 B8 B2 93.9(3) . . ?
B3 B8 B2 51.9(2) . . ?
B6 B8 B2 53.5(2) . . ?
B5 B8 B2 94.5(3) . . ?
B4 B8 H8A 129.9 . . ?
B3 B8 H8A 130.5 . . ?
B6 B8 H8A 132.1 . . ?
B5 B8 H8A 129.2 . . ?
B2 B8 H8A 129.8 . . ?
B5 B9 Zr2 66.4(2) . . ?
B5 B9 H5X 115(2) . . ?
Zr2 B9 H5X 48(2) . . ?
B5 B9 H6X 111(3) . . ?
Zr2 B9 H6X 119(2) . . ?
H5X B9 H6X 101(3) . . ?
B5 B9 H7X 108(2) . . ?
Zr2 B9 H7X 120(2) . . ?
H5X B9 H7X 104(3) . . ?
H6X B9 H7X 118(3) . . ?
C5 Zr1 B2 138.1(2) . . ?
C5 Zr1 C4 31.4(2) . . ?
B2 Zr1 C4 129.9(3) . . ?
C5 Zr1 C1 30.7(2) . . ?
B2 Zr1 C1 109.5(3) . . ?
C4 Zr1 C1 52.1(2) . . ?
C5 Zr1 C10 81.67(19) . . ?
B2 Zr1 C10 132.12(16) . . ?
C4 Zr1 C10 97.9(3) . . ?
C1 Zr1 C10 98.4(3) . . ?
C5 Zr1 C3 51.3(2) . . ?
B2 Zr1 C3 98.3(2) . . ?
C4 Zr1 C3 31.9(2) . . ?
C1 Zr1 C3 51.6(2) . . ?
C10 Zr1 C3 129.3(2) . . ?
C5 Zr1 C2 51.1(2) . . ?
B2 Zr1 C2 87.67(17) . . ?
C4 Zr1 C2 52.0(2) . . ?
C1 Zr1 C2 31.6(2) . . ?
C10 Zr1 C2 129.5(2) . . ?
C3 Zr1 C2 30.58(19) . . ?
C5 Zr1 C9 83.0(2) . . ?
B2 Zr1 C9 138.90(15) . . ?
C4 Zr1 C9 82.7(2) . . ?
C1 Zr1 C9 110.9(3) . . ?
C10 Zr1 C9 32.75(15) . . ?
C3 Zr1 C9 112.7(3) . . ?
C2 Zr1 C9 132.34(17) . . ?
C5 Zr1 B3 118.6(3) . . ?
B2 Zr1 B3 38.12(13) . . ?
C4 Zr1 B3 136.5(2) . . ?
C1 Zr1 B3 89.0(2) . . ?
C10 Zr1 B3 107.67(17) . . ?
C3 Zr1 B3 110.8(3) . . ?
C2 Zr1 B3 84.85(19) . . ?
C9 Zr1 B3 135.46(16) . . ?
C5 Zr1 C7 133.3(2) . . ?
B2 Zr1 C7 87.13(15) . . ?
C4 Zr1 C7 134.5(2) . . ?
C1 Zr1 C7 148.7(3) . . ?
C10 Zr1 C7 52.95(15) . . ?
C3 Zr1 C7 154.6(2) . . ?
C2 Zr1 C7 173.53(19) . . ?
C9 Zr1 C7 53.53(15) . . ?
B3 Zr1 C7 88.68(17) . . ?
C5 Zr1 C6 110.8(2) . . ?
B2 Zr1 C6 100.09(16) . . ?
C4 Zr1 C6 130.0(3) . . ?
C1 Zr1 C6 117.4(3) . . ?
C10 Zr1 C6 32.08(15) . . ?
C3 Zr1 C6 161.2(2) . . ?
C2 Zr1 C6 146.6(3) . . ?
C9 Zr1 C6 53.57(16) . . ?
B3 Zr1 C6 81.91(16) . . ?
C7 Zr1 C6 31.48(15) . . ?
C5 Zr1 C8 114.0(3) . . ?
B2 Zr1 C8 107.07(16) . . ?
C4 Zr1 C8 103.6(2) . . ?
C1 Zr1 C8 143.4(3) . . ?
C10 Zr1 C8 53.80(15) . . ?
C3 Zr1 C8 124.2(3) . . ?
C2 Zr1 C8 154.2(2) . . ?
C9 Zr1 C8 32.81(14) . . ?
B3 Zr1 C8 119.90(18) . . ?
C7 Zr1 C8 32.06(14) . . ?
C6 Zr1 C8 53.03(16) . . ?
C5 Zr1 H2X 116.3(11) . . ?
B2 Zr1 H2X 67.8(11) . . ?
C4 Zr1 H2X 85.1(11) . . ?
C1 Zr1 H2X 123.2(10) . . ?
C10 Zr1 H2X 126.0(11) . . ?
C3 Zr1 H2X 72.1(10) . . ?
C2 Zr1 H2X 94.3(10) . . ?
C9 Zr1 H2X 95.9(11) . . ?
B3 Zr1 H2X 105.9(11) . . ?
C7 Zr1 H2X 87.4(10) . . ?
C6 Zr1 H2X 118.8(10) . . ?
C8 Zr1 H2X 73.0(10) . . ?
B5 Zr2 B6 38.28(13) . . ?
B5 Zr2 C18 131.41(18) . . ?
B6 Zr2 C18 106.53(17) . . ?
B5 Zr2 C15 126.25(19) . . ?
B6 Zr2 C15 102.92(17) . . ?
C18 Zr2 C15 85.36(19) . . ?
B5 Zr2 C12 85.35(18) . . ?
B6 Zr2 C12 90.58(19) . . ?
C18 Zr2 C12 137.67(19) . . ?
C15 Zr2 C12 52.77(19) . . ?
B5 Zr2 C17 140.35(19) . . ?
B6 Zr2 C17 134.76(17) . . ?
C18 Zr2 C17 32.01(16) . . ?
C15 Zr2 C17 92.5(2) . . ?
C12 Zr2 C17 130.87(19) . . ?
B5 Zr2 C11 95.07(19) . . ?
B6 Zr2 C11 80.06(16) . . ?
C18 Zr2 C11 112.7(2) . . ?
C15 Zr2 C11 31.62(16) . . ?
C12 Zr2 C11 31.46(18) . . ?
C17 Zr2 C11 124.1(2) . . ?
B5 Zr2 C13 110.1(2) . . ?
B6 Zr2 C13 123.98(19) . . ?
C18 Zr2 C13 118.5(2) . . ?
C15 Zr2 C13 53.26(18) . . ?
C12 Zr2 C13 33.47(19) . . ?
C17 Zr2 C13 99.4(2) . . ?
C11 Zr2 C13 53.49(19) . . ?
B5 Zr2 C14 138.48(18) . . ?
B6 Zr2 C14 131.99(15) . . ?
C18 Zr2 C14 88.56(19) . . ?
C15 Zr2 C14 31.68(15) . . ?
C12 Zr2 C14 53.28(17) . . ?
C17 Zr2 C14 78.67(18) . . ?
C11 Zr2 C14 52.39(17) . . ?
C13 Zr2 C14 31.99(16) . . ?
B5 Zr2 C16 109.9(2) . . ?
B6 Zr2 C16 122.69(18) . . ?
C18 Zr2 C16 53.37(18) . . ?
C15 Zr2 C16 123.8(2) . . ?
C12 Zr2 C16 142.9(2) . . ?
C17 Zr2 C16 32.19(17) . . ?
C11 Zr2 C16 154.6(2) . . ?
C13 Zr2 C16 110.8(2) . . ?
C14 Zr2 C16 103.1(2) . . ?
B5 Zr2 C20 87.85(18) . . ?
B6 Zr2 C20 90.22(17) . . ?
C18 Zr2 C20 53.08(17) . . ?
C15 Zr2 C20 138.44(19) . . ?
C12 Zr2 C20 168.0(2) . . ?
C17 Zr2 C20 53.42(17) . . ?
C11 Zr2 C20 159.8(2) . . ?
C13 Zr2 C20 143.2(2) . . ?
C14 Zr2 C20 132.02(17) . . ?
C16 Zr2 C20 32.87(17) . . ?
B5 Zr2 C19 99.67(17) . . ?
B6 Zr2 C19 81.95(15) . . ?
C18 Zr2 C19 31.93(15) . . ?
C15 Zr2 C19 110.73(19) . . ?
C12 Zr2 C19 160.0(2) . . ?
C17 Zr2 C19 52.86(17) . . ?
C11 Zr2 C19 128.5(2) . . ?
C13 Zr2 C19 150.0(2) . . ?
C14 Zr2 C19 120.35(18) . . ?
C16 Zr2 C19 53.30(18) . . ?
C20 Zr2 C19 31.68(15) . . ?
B5 Zr2 H5X 68.8(15) . . ?
B6 Zr2 H5X 107.1(15) . . ?
C18 Zr2 H5X 125.0(14) . . ?
C15 Zr2 H5X 126.6(14) . . ?
C12 Zr2 H5X 83.6(14) . . ?
C17 Zr2 H5X 96.3(14) . . ?
C11 Zr2 H5X 115.0(14) . . ?
C13 Zr2 H5X 73.3(14) . . ?
C14 Zr2 H5X 99.6(14) . . ?
C16 Zr2 H5X 71.9(14) . . ?
C20 Zr2 H5X 84.7(14) . . ?
C19 Zr2 H5X 116.4(14) . . ?

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
C5 C1 C2 C3 -1.0(7) . . . . ?
Zr1 C1 C2 C3 66.8(4) . . . . ?
C5 C1 C2 Zr1 -67.8(5) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
Zr1 C2 C3 C4 65.9(4) . . . . ?
C1 C2 C3 Zr1 -65.8(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
Zr1 C3 C4 C5 68.1(4) . . . . ?
C2 C3 C4 Zr1 -67.1(4) . . . . ?
C2 C1 C5 C4 1.7(8) . . . . ?
Zr1 C1 C5 C4 -67.0(5) . . . . ?
C2 C1 C5 Zr1 68.7(5) . . . . ?
C3 C4 C5 C1 -1.6(8) . . . . ?
Zr1 C4 C5 C1 67.3(5) . . . . ?
C3 C4 C5 Zr1 -69.0(4) . . . . ?
C10 C6 C7 C8 -1.3(6) . . . . ?
Zr1 C6 C7 C8 -66.6(3) . . . . ?
C10 C6 C7 Zr1 65.3(3) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
Zr1 C7 C8 C9 -65.9(3) . . . . ?
C6 C7 C8 Zr1 66.7(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
Zr1 C8 C9 C10 -66.4(3) . . . . ?
C7 C8 C9 Zr1 66.3(3) . . . . ?
C7 C6 C10 C9 1.2(5) . . . . ?
Zr1 C6 C10 C9 67.3(3) . . . . ?
C7 C6 C10 Zr1 -66.1(3) . . . . ?
C8 C9 C10 C6 -0.7(5) . . . . ?
Zr1 C9 C10 C6 -67.9(3) . . . . ?
C8 C9 C10 Zr1 67.2(3) . . . . ?
C15 C11 C12 C13 0.8(7) . . . . ?
Zr2 C11 C12 C13 66.8(4) . . . . ?
C15 C11 C12 Zr2 -66.0(4) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
Zr2 C12 C13 C14 67.6(4) . . . . ?
C11 C12 C13 Zr2 -67.4(4) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
Zr2 C13 C14 C15 65.6(4) . . . . ?
C12 C13 C14 Zr2 -66.8(4) . . . . ?
C12 C11 C15 C14 -1.5(6) . . . . ?
Zr2 C11 C15 C14 -67.6(4) . . . . ?
C12 C11 C15 Zr2 66.1(4) . . . . ?
C13 C14 C15 C11 1.7(6) . . . . ?
Zr2 C14 C15 C11 67.5(4) . . . . ?
C13 C14 C15 Zr2 -65.8(4) . . . . ?
C20 C16 C17 C18 0.4(6) . . . . ?
Zr2 C16 C17 C18 -66.3(4) . . . . ?
C20 C16 C17 Zr2 66.7(4) . . . . ?
C16 C17 C18 C19 -1.4(6) . . . . ?
Zr2 C17 C18 C19 -68.1(4) . . . . ?
C16 C17 C18 Zr2 66.8(4) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
Zr2 C18 C19 C20 -65.7(4) . . . . ?
C17 C18 C19 Zr2 67.5(4) . . . . ?
C18 C19 C20 C16 -1.5(6) . . . . ?
Zr2 C19 C20 C16 -66.5(4) . . . . ?
C18 C19 C20 Zr2 65.0(4) . . . . ?
C17 C16 C20 C19 0.7(6) . . . . ?
Zr2 C16 C20 C19 67.2(4) . . . . ?
C17 C16 C20 Zr2 -66.6(4) . . . . ?
C26 C21 C22 C23 -1(3) . . . . ?
C27 C21 C22 C23 -179.8(17) . . . . ?
C21 C22 C23 C24 4(3) . . . . ?
C22 C23 C24 C25 -5(2) . . . . ?
C23 C24 C25 C26 3(3) . . . . ?
C24 C25 C26 C21 0(3) . . . . ?
C22 C21 C26 C25 -1(3) . . . . ?
C27 C21 C26 C25 178(2) . . . . ?
C26' C21' C22' C23' -8(7) . . . . ?
C27' C21' C22' C23' -179(4) . . . . ?
C21' C22' C23' C24' 6(7) . . . . ?
C22' C23' C24' C25' 0(6) . . . . ?
C23' C24' C25' C26' -3(7) . . . . ?
C22' C21' C26' C25' 5(9) . . . . ?
C27' C21' C26' C25' 177(5) . . . . ?
C24' C25' C26' C21' 1(9) . . . . ?
Zr1 B1 B2 B3 1.3(6) . . . . ?
Zr1 B1 B2 B6 179.8(3) . . . . ?
Zr1 B1 B2 B7 110.5(4) . . . . ?
Zr1 B1 B2 B8 -110.6(4) . . . . ?
B6 B2 B3 B4 -0.2(5) . . . . ?
B1 B2 B3 B4 178.4(6) . . . . ?
B7 B2 B3 B4 45.2(4) . . . . ?
B8 B2 B3 B4 -45.7(4) . . . . ?
Zr1 B2 B3 B4 179.7(4) . . . . ?
B6 B2 B3 B7 -45.3(3) . . . . ?
B1 B2 B3 B7 133.2(6) . . . . ?
B8 B2 B3 B7 -90.9(3) . . . . ?
Zr1 B2 B3 B7 134.5(2) . . . . ?
B6 B2 B3 B8 45.5(3) . . . . ?
B1 B2 B3 B8 -135.9(6) . . . . ?
B7 B2 B3 B8 90.9(3) . . . . ?
Zr1 B2 B3 B8 -134.6(3) . . . . ?
B6 B2 B3 Zr1 -179.9(3) . . . . ?
B1 B2 B3 Zr1 -1.3(6) . . . . ?
B7 B2 B3 Zr1 -134.5(2) . . . . ?
B8 B2 B3 Zr1 134.6(3) . . . . ?
B2 B3 B4 B5 0.1(6) . . . . ?
B7 B3 B4 B5 47.7(4) . . . . ?
B8 B3 B4 B5 -47.9(4) . . . . ?
B2 B3 B4 B7 -47.6(4) . . . . ?
B8 B3 B4 B7 -95.7(3) . . . . ?
B2 B3 B4 B8 48.0(4) . . . . ?
B7 B3 B4 B8 95.7(3) . . . . ?
B3 B4 B5 B6 0.0(6) . . . . ?
B7 B4 B5 B6 46.6(3) . . . . ?
B8 B4 B5 B6 -46.5(3) . . . . ?
B3 B4 B5 B9 -178.9(5) . . . . ?
B7 B4 B5 B9 -132.3(5) . . . . ?
B8 B4 B5 B9 134.7(5) . . . . ?
B3 B4 B5 B7 -46.6(4) . . . . ?
B8 B4 B5 B7 -93.1(3) . . . . ?
B3 B4 B5 B8 46.5(4) . . . . ?
B7 B4 B5 B8 93.1(3) . . . . ?
B4 B5 B6 B2 -0.1(5) . . . . ?
B9 B5 B6 B2 178.1(7) . . . . ?
B7 B5 B6 B2 45.8(3) . . . . ?
B8 B5 B6 B2 -46.0(3) . . . . ?
Zr2 B5 B6 B2 -179.2(3) . . . . ?
B4 B5 B6 B7 -45.9(4) . . . . ?
B9 B5 B6 B7 132.3(9) . . . . ?
B8 B5 B6 B7 -91.8(3) . . . . ?
Zr2 B5 B6 B7 135.0(3) . . . . ?
B4 B5 B6 B8 45.9(4) . . . . ?
B9 B5 B6 B8 -135.9(9) . . . . ?
B7 B5 B6 B8 91.8(3) . . . . ?
Zr2 B5 B6 B8 -133.2(3) . . . . ?
B4 B5 B6 Zr2 179.1(4) . . . . ?
B9 B5 B6 Zr2 -2.7(8) . . . . ?
B7 B5 B6 Zr2 -135.0(3) . . . . ?
B8 B5 B6 Zr2 133.2(3) . . . . ?
B3 B2 B6 B5 0.2(5) . . . . ?
B1 B2 B6 B5 -179.0(4) . . . . ?
B7 B2 B6 B5 -45.5(4) . . . . ?
B8 B2 B6 B5 45.9(4) . . . . ?
B3 B2 B6 B7 45.6(3) . . . . ?
B1 B2 B6 B7 -133.5(4) . . . . ?
B8 B2 B6 B7 91.4(3) . . . . ?
B3 B2 B6 B8 -45.7(3) . . . . ?
B1 B2 B6 B8 135.1(4) . . . . ?
B7 B2 B6 B8 -91.4(3) . . . . ?
B5 B4 B7 B3 -129.3(4) . . . . ?
B8 B4 B7 B3 -63.1(3) . . . . ?
B3 B4 B7 B6 89.9(3) . . . . ?
B5 B4 B7 B6 -39.5(3) . . . . ?
B8 B4 B7 B6 26.8(3) . . . . ?
B3 B4 B7 B5 129.3(4) . . . . ?
B8 B4 B7 B5 66.3(3) . . . . ?
B3 B4 B7 B2 36.3(3) . . . . ?
B5 B4 B7 B2 -93.0(3) . . . . ?
B8 B4 B7 B2 -26.8(3) . . . . ?
B2 B3 B7 B4 131.3(4) . . . . ?
B8 B3 B7 B4 63.0(3) . . . . ?
Zr1 B3 B7 B4 -179.6(4) . . . . ?
B2 B3 B7 B6 39.8(3) . . . . ?
B4 B3 B7 B6 -91.6(3) . . . . ?
B8 B3 B7 B6 -28.6(3) . . . . ?
Zr1 B3 B7 B6 88.8(3) . . . . ?
B2 B3 B7 B5 92.4(3) . . . . ?
B4 B3 B7 B5 -39.0(3) . . . . ?
B8 B3 B7 B5 24.0(3) . . . . ?
Zr1 B3 B7 B5 141.4(2) . . . . ?
B4 B3 B7 B2 -131.3(4) . . . . ?
B8 B3 B7 B2 -68.4(3) . . . . ?
Zr1 B3 B7 B2 49.1(2) . . . . ?
B5 B6 B7 B4 40.4(3) . . . . ?
B2 B6 B7 B4 -93.8(3) . . . . ?
B8 B6 B7 B4 -26.6(3) . . . . ?
Zr2 B6 B7 B4 89.0(3) . . . . ?
B5 B6 B7 B3 95.5(3) . . . . ?
B2 B6 B7 B3 -38.7(2) . . . . ?
B8 B6 B7 B3 28.5(3) . . . . ?
Zr2 B6 B7 B3 144.1(2) . . . . ?
B2 B6 B7 B5 -134.2(3) . . . . ?
B8 B6 B7 B5 -67.0(3) . . . . ?
Zr2 B6 B7 B5 48.6(3) . . . . ?
B5 B6 B7 B2 134.2(3) . . . . ?
B8 B6 B7 B2 67.2(2) . . . . ?
Zr2 B6 B7 B2 -177.2(3) . . . . ?
B6 B5 B7 B4 -127.0(4) . . . . ?
B9 B5 B7 B4 92.8(6) . . . . ?
B8 B5 B7 B4 -62.9(3) . . . . ?
Zr2 B5 B7 B4 -175.4(4) . . . . ?
B6 B5 B7 B3 -87.4(3) . . . . ?
B4 B5 B7 B3 39.5(3) . . . . ?
B9 B5 B7 B3 132.3(5) . . . . ?
B8 B5 B7 B3 -23.3(3) . . . . ?
Zr2 B5 B7 B3 -135.8(3) . . . . ?
B4 B5 B7 B6 127.0(4) . . . . ?
B9 B5 B7 B6 -140.3(6) . . . . ?
B8 B5 B7 B6 64.1(3) . . . . ?
Zr2 B5 B7 B6 -48.4(3) . . . . ?
B6 B5 B7 B2 -35.4(3) . . . . ?
B4 B5 B7 B2 91.6(3) . . . . ?
B9 B5 B7 B2 -175.6(5) . . . . ?
B8 B5 B7 B2 28.8(3) . . . . ?
Zr2 B5 B7 B2 -83.8(3) . . . . ?
B3 B2 B7 B4 -38.1(3) . . . . ?
B6 B2 B7 B4 89.2(3) . . . . ?
B1 B2 B7 B4 179.5(4) . . . . ?
B8 B2 B7 B4 25.8(3) . . . . ?
Zr1 B2 B7 B4 -87.2(3) . . . . ?
B6 B2 B7 B3 127.3(3) . . . . ?
B1 B2 B7 B3 -142.4(5) . . . . ?
B8 B2 B7 B3 63.9(3) . . . . ?
Zr1 B2 B7 B3 -49.1(3) . . . . ?
B3 B2 B7 B6 -127.3(3) . . . . ?
B1 B2 B7 B6 90.3(5) . . . . ?
B8 B2 B7 B6 -63.4(2) . . . . ?
Zr1 B2 B7 B6 -176.4(3) . . . . ?
B3 B2 B7 B5 -92.4(3) . . . . ?
B6 B2 B7 B5 34.9(3) . . . . ?
B1 B2 B7 B5 125.2(4) . . . . ?
B8 B2 B7 B5 -28.5(3) . . . . ?
Zr1 B2 B7 B5 -141.5(2) . . . . ?
B5 B4 B8 B3 129.3(4) . . . . ?
B7 B4 B8 B3 63.3(3) . . . . ?
B3 B4 B8 B6 -90.0(3) . . . . ?
B5 B4 B8 B6 39.3(3) . . . . ?
B7 B4 B8 B6 -26.7(3) . . . . ?
B3 B4 B8 B5 -129.3(4) . . . . ?
B7 B4 B8 B5 -66.0(3) . . . . ?
B3 B4 B8 B2 -36.5(3) . . . . ?
B5 B4 B8 B2 92.8(3) . . . . ?
B7 B4 B8 B2 26.8(3) . . . . ?
B2 B3 B8 B4 -131.0(4) . . . . ?
B7 B3 B8 B4 -62.6(3) . . . . ?
Zr1 B3 B8 B4 180.0(4) . . . . ?
B2 B3 B8 B6 -39.8(3) . . . . ?
B4 B3 B8 B6 91.2(3) . . . . ?
B7 B3 B8 B6 28.5(3) . . . . ?
Zr1 B3 B8 B6 -88.9(3) . . . . ?
B2 B3 B8 B5 -92.2(3) . . . . ?
B4 B3 B8 B5 38.8(3) . . . . ?
B7 B3 B8 B5 -23.8(3) . . . . ?
Zr1 B3 B8 B5 -141.2(3) . . . . ?
B4 B3 B8 B2 131.0(4) . . . . ?
B7 B3 B8 B2 68.4(3) . . . . ?
Zr1 B3 B8 B2 -49.0(2) . . . . ?
B5 B6 B8 B4 -40.1(3) . . . . ?
B2 B6 B8 B4 93.8(3) . . . . ?
B7 B6 B8 B4 26.5(3) . . . . ?
Zr2 B6 B8 B4 -90.2(3) . . . . ?
B5 B6 B8 B3 -95.1(3) . . . . ?
B2 B6 B8 B3 38.8(2) . . . . ?
B7 B6 B8 B3 -28.5(3) . . . . ?
Zr2 B6 B8 B3 -145.2(2) . . . . ?
B2 B6 B8 B5 133.9(3) . . . . ?
B7 B6 B8 B5 66.6(3) . . . . ?
Zr2 B6 B8 B5 -50.1(3) . . . . ?
B5 B6 B8 B2 -133.9(3) . . . . ?
B7 B6 B8 B2 -67.3(2) . . . . ?
Zr2 B6 B8 B2 176.0(3) . . . . ?
B6 B5 B8 B4 127.0(4) . . . . ?
B9 B5 B8 B4 -91.8(6) . . . . ?
B7 B5 B8 B4 62.8(3) . . . . ?
Zr2 B5 B8 B4 176.7(4) . . . . ?
B6 B5 B8 B3 87.5(3) . . . . ?
B4 B5 B8 B3 -39.5(3) . . . . ?
B9 B5 B8 B3 -131.3(5) . . . . ?
B7 B5 B8 B3 23.3(3) . . . . ?
Zr2 B5 B8 B3 137.2(3) . . . . ?
B4 B5 B8 B6 -127.0(4) . . . . ?
B9 B5 B8 B6 141.2(6) . . . . ?
B7 B5 B8 B6 -64.2(3) . . . . ?
Zr2 B5 B8 B6 49.7(3) . . . . ?
B6 B5 B8 B2 35.5(2) . . . . ?
B4 B5 B8 B2 -91.5(3) . . . . ?
B9 B5 B8 B2 176.7(5) . . . . ?
B7 B5 B8 B2 -28.7(3) . . . . ?
Zr2 B5 B8 B2 85.2(3) . . . . ?
B3 B2 B8 B4 38.3(3) . . . . ?
B6 B2 B8 B4 -88.9(3) . . . . ?
B1 B2 B8 B4 -178.5(4) . . . . ?
B7 B2 B8 B4 -25.6(3) . . . . ?
Zr1 B2 B8 B4 87.4(3) . . . . ?
B6 B2 B8 B3 -127.2(3) . . . . ?
B1 B2 B8 B3 143.2(5) . . . . ?
B7 B2 B8 B3 -63.9(3) . . . . ?
Zr1 B2 B8 B3 49.1(3) . . . . ?
B3 B2 B8 B6 127.2(3) . . . . ?
B1 B2 B8 B6 -89.6(5) . . . . ?
B7 B2 B8 B6 63.3(2) . . . . ?
Zr1 B2 B8 B6 176.3(3) . . . . ?
B3 B2 B8 B5 92.2(3) . . . . ?
B6 B2 B8 B5 -34.9(2) . . . . ?
B1 B2 B8 B5 -124.6(5) . . . . ?
B7 B2 B8 B5 28.3(3) . . . . ?
Zr1 B2 B8 B5 141.3(2) . . . . ?
B6 B5 B9 Zr2 2.7(8) . . . . ?
B4 B5 B9 Zr2 -179.2(5) . . . . ?
B7 B5 B9 Zr2 109.9(5) . . . . ?
B8 B5 B9 Zr2 -108.1(5) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_HF1
_database_code_depnum_ccdc_archive 'CCDC 1568098'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 B5 Hf2'
_chemical_formula_weight         675.42

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   9.3061(8)
_cell_length_b                   7.8838(7)
_cell_length_c                   14.9171(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.720(2)
_cell_angle_gamma                90
_cell_volume                     1075.33(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9015
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      30.0

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_F_000             626
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.649
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18545
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18545
_reflns_number_gt                16245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18545
_refine_ls_number_parameters     259
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.300(3) -0.327(3) -0.0699(14) 0.040(6) Uani 1 1 d . U . . .
H1 H -0.3793 -0.3958 -0.0929 0.048 Uiso 1 1 calc R U . . .
C2 C -0.302(3) -0.198(3) -0.0033(17) 0.042(6) Uani 1 1 d . U . . .
H2 H -0.3799 -0.1655 0.0239 0.051 Uiso 1 1 calc R U . . .
C3 C -0.160(3) -0.130(3) 0.0122(17) 0.044(6) Uani 1 1 d . U . . .
H3 H -0.1259 -0.0426 0.0527 0.053 Uiso 1 1 calc R U . . .
C4 C -0.080(2) -0.215(3) -0.0433(16) 0.036(6) Uani 1 1 d . U . . .
H4 H 0.0174 -0.1944 -0.0456 0.043 Uiso 1 1 calc R U . . .
C5 C -0.169(3) -0.336(3) -0.0954(15) 0.034(6) Uani 1 1 d . U . . .
H5 H -0.1431 -0.4084 -0.1389 0.041 Uiso 1 1 calc R U . . .
C6 C -0.218(3) 0.235(3) -0.0837(17) 0.042(6) Uani 1 1 d . U . . .
H6 H -0.2362 0.2600 -0.0259 0.050 Uiso 1 1 calc R U . . .
C7 C -0.087(3) 0.174(3) -0.1026(17) 0.045(6) Uani 1 1 d . U . . .
H7 H -0.0032 0.1490 -0.0603 0.054 Uiso 1 1 calc R U . . .
C8 C -0.106(4) 0.157(4) -0.195(2) 0.060(9) Uani 1 1 d . U . . .
H8 H -0.0352 0.1175 -0.2272 0.072 Uiso 1 1 calc R U . . .
C9 C -0.245(4) 0.206(3) -0.233(2) 0.052(8) Uani 1 1 d . U . . .
H9 H -0.2843 0.2088 -0.2955 0.062 Uiso 1 1 calc R U . . .
C10 C -0.316(3) 0.253(3) -0.163(2) 0.051(7) Uani 1 1 d . U . . .
H10 H -0.4122 0.2893 -0.1686 0.061 Uiso 1 1 calc R U . . .
C11 C -0.766(4) -0.571(4) -0.268(2) 0.063(10) Uani 1 1 d . U . . .
H11 H -0.7114 -0.6692 -0.2709 0.075 Uiso 1 1 calc R U . . .
C12 C -0.894(3) -0.524(3) -0.328(2) 0.050(7) Uani 1 1 d . U . . .
H12 H -0.9401 -0.5899 -0.3764 0.060 Uiso 1 1 calc R U . . .
C13 C -0.940(3) -0.373(3) -0.3065(18) 0.049(6) Uani 1 1 d . U . . .
H13 H -1.0224 -0.3168 -0.3371 0.059 Uiso 1 1 calc R U . . .
C14 C -0.844(3) -0.314(3) -0.2302(16) 0.042(6) Uani 1 1 d . U . . .
H14 H -0.8494 -0.2108 -0.2011 0.050 Uiso 1 1 calc R U . . .
C15 C -0.735(3) -0.441(3) -0.2048(17) 0.045(6) Uani 1 1 d . U . . .
H15 H -0.6587 -0.4372 -0.1550 0.054 Uiso 1 1 calc R U . . .
C16 C -0.662(3) -0.550(3) -0.4551(15) 0.041(6) Uani 1 1 d . U . . .
H16 H -0.6784 -0.6610 -0.4378 0.050 Uiso 1 1 calc R U . . .
C17 C -0.527(2) -0.457(3) -0.4352(14) 0.041(6) Uani 1 1 d . U . . .
H17 H -0.4395 -0.4989 -0.4018 0.050 Uiso 1 1 calc R U . . .
C18 C -0.546(3) -0.295(3) -0.4737(14) 0.037(6) Uani 1 1 d . U . . .
H18 H -0.4739 -0.2119 -0.4707 0.045 Uiso 1 1 calc R U . . .
C19 C -0.692(3) -0.279(3) -0.5173(15) 0.039(5) Uani 1 1 d . U . . .
H19 H -0.7328 -0.1818 -0.5473 0.047 Uiso 1 1 calc R U . . .
C20 C -0.768(3) -0.433(3) -0.5091(17) 0.037(6) Uani 1 1 d . U . . .
H20 H -0.8661 -0.4550 -0.5329 0.044 Uiso 1 1 calc R U . . .
B1 B -0.472(2) -0.175(4) -0.2602(14) 0.023(5) Uani 1 1 d . . . . .
B2 B -0.604(3) -0.030(3) -0.2999(19) 0.036(6) Uani 1 1 d . . . . .
B3 B -0.542(2) -0.070(3) -0.1758(16) 0.028(5) Uani 1 1 d . . . . .
B4 B -0.304(3) -0.186(3) -0.3014(16) 0.031(5) Uani 1 1 d D . . . .
B5 B -0.787(3) -0.016(3) -0.3730(17) 0.029(6) Uani 1 1 d D . . . .
Hf1 Hf -0.27022(8) -0.05492(8) -0.14500(7) 0.02260(19) Uani 1 1 d . . . . .
Hf2 Hf -0.69774(8) -0.31623(9) -0.35038(6) 0.02086(18) Uani 1 1 d . . . . .
H4A H -0.281(19) -0.101(14) -0.360(8) 0.03(4) Uiso 1 1 d D . . . .
H4B H -0.257(19) -0.302(11) -0.326(10) 0.03(4) Uiso 1 1 d D . . . .
H5A H -0.888(12) 0.047(18) -0.358(9) 0.02(4) Uiso 1 1 d D . . . .
H5B H -0.795(17) 0.04(2) -0.444(6) 0.02(4) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.34(3) . ?
C1 C2 1.43(3) . ?
C1 Hf1 2.46(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.40(4) . ?
C2 Hf1 2.46(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(4) . ?
C3 Hf1 2.45(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(3) . ?
C4 Hf1 2.45(2) . ?
C4 H4 0.9300 . ?
C5 Hf1 2.47(2) . ?
C5 H5 0.9300 . ?
C6 C10 1.35(3) . ?
C6 C7 1.39(3) . ?
C6 Hf1 2.48(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.37(4) . ?
C7 Hf1 2.48(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(4) . ?
C8 Hf1 2.47(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(4) . ?
C9 Hf1 2.48(2) . ?
C9 H9 0.9300 . ?
C10 Hf1 2.47(2) . ?
C10 H10 0.9300 . ?
C11 C15 1.39(4) . ?
C11 C12 1.40(4) . ?
C11 Hf2 2.49(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.32(3) . ?
C12 Hf2 2.52(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(3) . ?
C13 Hf2 2.50(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.42(3) . ?
C14 Hf2 2.44(2) . ?
C14 H14 0.9300 . ?
C15 Hf2 2.47(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.44(3) . ?
C16 C20 1.48(4) . ?
C16 Hf2 2.48(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.40(3) . ?
C17 Hf2 2.475(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(3) . ?
C18 Hf2 2.53(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.42(3) . ?
C19 Hf2 2.52(2) . ?
C19 H19 0.9300 . ?
C20 Hf2 2.51(2) . ?
C20 H20 0.9300 . ?
B1 B2 1.70(4) . ?
B1 B3 1.73(3) . ?
B1 B4 1.79(3) . ?
B1 Hf1 2.49(2) . ?
B1 Hf2 2.53(2) . ?
B2 B5 1.85(4) . ?
B2 B3 1.86(4) . ?
B2 Hf2 2.49(2) . ?
B3 Hf1 2.49(2) . ?
B4 Hf1 2.52(2) . ?
B4 H4A 1.15(5) . ?
B4 H4B 1.11(5) . ?
B5 Hf2 2.51(3) . ?
B5 H5A 1.12(5) . ?
B5 H5B 1.13(5) . ?

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
C5 C1 C2 111(2) . . ?
C5 C1 Hf1 74.5(12) . . ?
C2 C1 Hf1 73.3(12) . . ?
C5 C1 H1 124.3 . . ?
C2 C1 H1 124.3 . . ?
Hf1 C1 H1 119.5 . . ?
C3 C2 C1 105(2) . . ?
C3 C2 Hf1 73.0(14) . . ?
C1 C2 Hf1 73.0(13) . . ?
C3 C2 H2 127.6 . . ?
C1 C2 H2 127.6 . . ?
Hf1 C2 H2 118.6 . . ?
C4 C3 C2 108(2) . . ?
C4 C3 Hf1 73.7(14) . . ?
C2 C3 Hf1 73.8(14) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Hf1 C3 H3 118.4 . . ?
C3 C4 C5 110(2) . . ?
C3 C4 Hf1 73.5(13) . . ?
C5 C4 Hf1 74.0(12) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
Hf1 C4 H4 119.0 . . ?
C1 C5 C4 106(2) . . ?
C1 C5 Hf1 73.8(12) . . ?
C4 C5 Hf1 72.9(12) . . ?
C1 C5 H5 126.9 . . ?
C4 C5 H5 126.9 . . ?
Hf1 C5 H5 118.5 . . ?
C10 C6 C7 109(3) . . ?
C10 C6 Hf1 73.8(14) . . ?
C7 C6 Hf1 73.9(13) . . ?
C10 C6 H6 125.3 . . ?
C7 C6 H6 125.3 . . ?
Hf1 C6 H6 118.8 . . ?
C8 C7 C6 107(2) . . ?
C8 C7 Hf1 73.7(15) . . ?
C6 C7 Hf1 73.6(13) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
Hf1 C7 H7 118.2 . . ?
C9 C8 C7 109(3) . . ?
C9 C8 Hf1 74.3(16) . . ?
C7 C8 Hf1 74.2(14) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Hf1 C8 H8 117.8 . . ?
C8 C9 C10 108(3) . . ?
C8 C9 Hf1 73.6(15) . . ?
C10 C9 Hf1 73.1(14) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Hf1 C9 H9 119.1 . . ?
C6 C10 C9 107(2) . . ?
C6 C10 Hf1 74.4(15) . . ?
C9 C10 Hf1 74.1(13) . . ?
C6 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
Hf1 C10 H10 117.2 . . ?
C15 C11 C12 106(3) . . ?
C15 C11 Hf2 72.7(14) . . ?
C12 C11 Hf2 74.9(15) . . ?
C15 C11 H11 126.9 . . ?
C12 C11 H11 126.9 . . ?
Hf2 C11 H11 117.7 . . ?
C13 C12 C11 111(3) . . ?
C13 C12 Hf2 74.1(14) . . ?
C11 C12 Hf2 72.8(15) . . ?
C13 C12 H12 124.4 . . ?
C11 C12 H12 124.4 . . ?
Hf2 C12 H12 120.3 . . ?
C12 C13 C14 108(3) . . ?
C12 C13 Hf2 75.4(14) . . ?
C14 C13 Hf2 71.4(13) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Hf2 C13 H13 119.1 . . ?
C13 C14 C15 107(2) . . ?
C13 C14 Hf2 76.0(14) . . ?
C15 C14 Hf2 74.1(13) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
Hf2 C14 H14 115.8 . . ?
C11 C15 C14 107(3) . . ?
C11 C15 Hf2 74.7(15) . . ?
C14 C15 Hf2 72.3(13) . . ?
C11 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
Hf2 C15 H15 118.5 . . ?
C17 C16 C20 105(2) . . ?
C17 C16 Hf2 72.9(12) . . ?
C20 C16 Hf2 73.8(12) . . ?
C17 C16 H16 127.4 . . ?
C20 C16 H16 127.4 . . ?
Hf2 C16 H16 118.2 . . ?
C18 C17 C16 110(2) . . ?
C18 C17 Hf2 75.7(12) . . ?
C16 C17 Hf2 73.4(12) . . ?
C18 C17 H17 125.0 . . ?
C16 C17 H17 125.0 . . ?
Hf2 C17 H17 117.6 . . ?
C19 C18 C17 108(2) . . ?
C19 C18 Hf2 73.6(12) . . ?
C17 C18 Hf2 71.7(12) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Hf2 C18 H18 120.5 . . ?
C18 C19 C20 110(2) . . ?
C18 C19 Hf2 74.2(12) . . ?
C20 C19 Hf2 73.2(13) . . ?
C18 C19 H19 125.0 . . ?
C20 C19 H19 125.0 . . ?
Hf2 C19 H19 119.3 . . ?
C19 C20 C16 107(2) . . ?
C19 C20 Hf2 73.9(13) . . ?
C16 C20 Hf2 71.7(13) . . ?
C19 C20 H20 126.7 . . ?
C16 C20 H20 126.7 . . ?
Hf2 C20 H20 119.7 . . ?
B2 B1 B3 65.6(15) . . ?
B2 B1 B4 122.0(18) . . ?
B3 B1 B4 137.8(18) . . ?
B2 B1 Hf1 112.6(15) . . ?
B3 B1 Hf1 69.6(11) . . ?
B4 B1 Hf1 69.9(11) . . ?
B2 B1 Hf2 68.9(11) . . ?
B3 B1 Hf2 102.3(12) . . ?
B4 B1 Hf2 119.4(14) . . ?
Hf1 B1 Hf2 168.8(9) . . ?
B1 B2 B5 140.1(19) . . ?
B1 B2 B3 57.8(13) . . ?
B5 B2 B3 132.8(19) . . ?
B1 B2 Hf2 71.4(12) . . ?
B5 B2 Hf2 68.9(12) . . ?
B3 B2 Hf2 99.9(13) . . ?
B1 B3 B2 56.5(13) . . ?
B1 B3 Hf1 69.7(10) . . ?
B2 B3 Hf1 107.1(13) . . ?
B1 B4 Hf1 68.2(11) . . ?
B1 B4 H4A 122(9) . . ?
Hf1 B4 H4A 117(8) . . ?
B1 B4 H4B 125(9) . . ?
Hf1 B4 H4B 131(9) . . ?
H4A B4 H4B 95(5) . . ?
B2 B5 Hf2 67.8(12) . . ?
B2 B5 H5A 129(8) . . ?
Hf2 B5 H5A 131(8) . . ?
B2 B5 H5B 118(8) . . ?
Hf2 B5 H5B 116(8) . . ?
H5A B5 H5B 96(5) . . ?
C3 Hf1 C4 32.8(8) . . ?
C3 Hf1 C1 54.3(8) . . ?
C4 Hf1 C1 53.1(8) . . ?
C3 Hf1 C2 33.2(8) . . ?
C4 Hf1 C2 54.7(9) . . ?
C1 Hf1 C2 33.7(7) . . ?
C3 Hf1 C5 55.2(8) . . ?
C4 Hf1 C5 33.1(7) . . ?
C1 Hf1 C5 31.6(8) . . ?
C2 Hf1 C5 55.3(8) . . ?
C3 Hf1 C10 111.8(9) . . ?
C4 Hf1 C10 131.3(9) . . ?
C1 Hf1 C10 150.9(9) . . ?
C2 Hf1 C10 119.7(9) . . ?
C5 Hf1 C10 164.5(8) . . ?
C3 Hf1 C8 106.3(11) . . ?
C4 Hf1 C8 96.8(10) . . ?
C1 Hf1 C8 148.7(10) . . ?
C2 Hf1 C8 138.5(12) . . ?
C5 Hf1 C8 118.3(10) . . ?
C10 Hf1 C8 53.8(10) . . ?
C3 Hf1 C9 130.1(10) . . ?
C4 Hf1 C9 128.7(9) . . ?
C1 Hf1 C9 175.1(8) . . ?
C2 Hf1 C9 151.1(9) . . ?
C5 Hf1 C9 146.8(10) . . ?
C10 Hf1 C9 32.8(9) . . ?
C8 Hf1 C9 32.1(10) . . ?
C3 Hf1 C6 81.4(9) . . ?
C4 Hf1 C6 100.2(8) . . ?
C1 Hf1 C6 131.9(8) . . ?
C2 Hf1 C6 98.7(8) . . ?
C5 Hf1 C6 133.0(8) . . ?
C10 Hf1 C6 31.8(8) . . ?
C8 Hf1 C6 53.2(9) . . ?
C9 Hf1 C6 53.0(8) . . ?
C3 Hf1 C7 77.6(8) . . ?
C4 Hf1 C7 80.4(7) . . ?
C1 Hf1 C7 130.4(7) . . ?
C2 Hf1 C7 107.4(9) . . ?
C5 Hf1 C7 111.8(8) . . ?
C10 Hf1 C7 53.8(8) . . ?
C8 Hf1 C7 32.1(9) . . ?
C9 Hf1 C7 53.3(8) . . ?
C6 Hf1 C7 32.5(7) . . ?
C3 Hf1 B3 113.2(9) . . ?
C4 Hf1 B3 132.9(8) . . ?
C1 Hf1 B3 81.1(8) . . ?
C2 Hf1 B3 81.7(9) . . ?
C5 Hf1 B3 109.2(8) . . ?
C10 Hf1 B3 83.0(8) . . ?
C8 Hf1 B3 129.9(10) . . ?
C9 Hf1 B3 97.9(9) . . ?
C6 Hf1 B3 103.6(8) . . ?
C7 Hf1 B3 135.1(8) . . ?
C3 Hf1 B1 134.2(8) . . ?
C4 Hf1 B1 126.6(7) . . ?
C1 Hf1 B1 81.2(8) . . ?
C2 Hf1 B1 102.9(8) . . ?
C5 Hf1 B1 93.5(8) . . ?
C10 Hf1 B1 102.0(9) . . ?
C8 Hf1 B1 118.6(10) . . ?
C9 Hf1 B1 94.9(9) . . ?
C6 Hf1 B1 132.7(9) . . ?
C7 Hf1 B1 148.1(8) . . ?
B3 Hf1 B1 40.7(7) . . ?
C14 Hf2 C15 33.6(8) . . ?
C14 Hf2 C17 151.3(8) . . ?
C15 Hf2 C17 118.8(8) . . ?
C14 Hf2 C16 128.8(8) . . ?
C15 Hf2 C16 108.5(8) . . ?
C17 Hf2 C16 33.7(7) . . ?
C14 Hf2 B2 89.0(8) . . ?
C15 Hf2 B2 101.2(9) . . ?
C17 Hf2 B2 109.9(8) . . ?
C16 Hf2 B2 141.8(8) . . ?
C14 Hf2 C11 54.5(10) . . ?
C15 Hf2 C11 32.6(9) . . ?
C17 Hf2 C11 97.7(10) . . ?
C16 Hf2 C11 77.6(10) . . ?
B2 Hf2 C11 133.6(11) . . ?
C14 Hf2 C13 32.6(8) . . ?
C15 Hf2 C13 54.2(9) . . ?
C17 Hf2 C13 138.5(8) . . ?
C16 Hf2 C13 105.4(8) . . ?
B2 Hf2 C13 111.5(9) . . ?
C11 Hf2 C13 53.4(10) . . ?
C14 Hf2 B5 82.9(8) . . ?
C15 Hf2 B5 113.3(8) . . ?
C17 Hf2 B5 125.7(8) . . ?
C16 Hf2 B5 134.2(8) . . ?
B2 Hf2 B5 43.4(8) . . ?
C11 Hf2 B5 135.9(10) . . ?
C13 Hf2 B5 85.0(8) . . ?
C14 Hf2 C20 127.7(9) . . ?
C15 Hf2 C20 129.0(8) . . ?
C17 Hf2 C20 55.5(8) . . ?
C16 Hf2 C20 34.6(8) . . ?
B2 Hf2 C20 129.3(8) . . ?
C11 Hf2 C20 97.0(10) . . ?
C13 Hf2 C20 95.2(9) . . ?
B5 Hf2 C20 101.3(8) . . ?
C14 Hf2 C12 52.5(8) . . ?
C15 Hf2 C12 53.1(9) . . ?
C17 Hf2 C12 109.0(9) . . ?
C16 Hf2 C12 77.7(8) . . ?
B2 Hf2 C12 140.5(9) . . ?
C11 Hf2 C12 32.4(10) . . ?
C13 Hf2 C12 30.5(8) . . ?
B5 Hf2 C12 113.6(9) . . ?
C20 Hf2 C12 79.6(9) . . ?
C14 Hf2 C19 147.4(8) . . ?
C15 Hf2 C19 161.8(7) . . ?
C17 Hf2 C19 54.0(7) . . ?
C16 Hf2 C19 55.6(8) . . ?
B2 Hf2 C19 97.0(8) . . ?
C11 Hf2 C19 129.3(10) . . ?
C13 Hf2 C19 117.8(8) . . ?
B5 Hf2 C19 79.8(8) . . ?
C20 Hf2 C19 32.9(7) . . ?
C12 Hf2 C19 111.0(8) . . ?
C14 Hf2 C18 175.8(7) . . ?
C15 Hf2 C18 149.2(8) . . ?
C17 Hf2 C18 32.6(7) . . ?
C16 Hf2 C18 55.4(7) . . ?
B2 Hf2 C18 87.0(8) . . ?
C11 Hf2 C18 129.7(10) . . ?
C13 Hf2 C18 148.9(8) . . ?
B5 Hf2 C18 93.1(7) . . ?
C20 Hf2 C18 54.7(8) . . ?
C12 Hf2 C18 131.1(8) . . ?
C19 Hf2 C18 32.2(7) . . ?

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
C5 C1 C2 C3 -1(3) . . . . ?
Hf1 C1 C2 C3 -66.6(16) . . . . ?
C5 C1 C2 Hf1 65.3(16) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
Hf1 C2 C3 C4 -66.3(16) . . . . ?
C1 C2 C3 Hf1 66.6(15) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
Hf1 C3 C4 C5 -65.8(16) . . . . ?
C2 C3 C4 Hf1 66.4(17) . . . . ?
C2 C1 C5 C4 2(3) . . . . ?
Hf1 C1 C5 C4 66.2(15) . . . . ?
C2 C1 C5 Hf1 -64.6(16) . . . . ?
C3 C4 C5 C1 -1(3) . . . . ?
Hf1 C4 C5 C1 -66.9(15) . . . . ?
C3 C4 C5 Hf1 65.4(16) . . . . ?
C10 C6 C7 C8 1(3) . . . . ?
Hf1 C6 C7 C8 66.8(17) . . . . ?
C10 C6 C7 Hf1 -65.9(18) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
Hf1 C7 C8 C9 66.8(19) . . . . ?
C6 C7 C8 Hf1 -66.7(16) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
Hf1 C8 C9 C10 65.7(17) . . . . ?
C7 C8 C9 Hf1 -66.8(18) . . . . ?
C7 C6 C10 C9 -2(3) . . . . ?
Hf1 C6 C10 C9 -67.4(16) . . . . ?
C7 C6 C10 Hf1 65.9(17) . . . . ?
C8 C9 C10 C6 2(3) . . . . ?
Hf1 C9 C10 C6 67.6(17) . . . . ?
C8 C9 C10 Hf1 -66.0(18) . . . . ?
C15 C11 C12 C13 2(3) . . . . ?
Hf2 C11 C12 C13 -64.6(19) . . . . ?
C15 C11 C12 Hf2 66.5(17) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
Hf2 C12 C13 C14 -64.4(16) . . . . ?
C11 C12 C13 Hf2 63.8(19) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
Hf2 C13 C14 C15 -68.0(16) . . . . ?
C12 C13 C14 Hf2 67.1(17) . . . . ?
C12 C11 C15 C14 -2(3) . . . . ?
Hf2 C11 C15 C14 65.6(16) . . . . ?
C12 C11 C15 Hf2 -68.0(18) . . . . ?
C13 C14 C15 C11 2(3) . . . . ?
Hf2 C14 C15 C11 -67.2(17) . . . . ?
C13 C14 C15 Hf2 69.3(16) . . . . ?
C20 C16 C17 C18 0(2) . . . . ?
Hf2 C16 C17 C18 -67.5(14) . . . . ?
C20 C16 C17 Hf2 67.2(14) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
Hf2 C17 C18 C19 -65.1(15) . . . . ?
C16 C17 C18 Hf2 66.0(14) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
Hf2 C18 C19 C20 -65.0(16) . . . . ?
C17 C18 C19 Hf2 63.9(14) . . . . ?
C18 C19 C20 C16 1(2) . . . . ?
Hf2 C19 C20 C16 -64.7(15) . . . . ?
C18 C19 C20 Hf2 65.7(15) . . . . ?
C17 C16 C20 C19 0(2) . . . . ?
Hf2 C16 C20 C19 66.2(15) . . . . ?
C17 C16 C20 Hf2 -66.6(13) . . . . ?
B3 B1 B2 B5 -120(3) . . . . ?
B4 B1 B2 B5 108(3) . . . . ?
Hf1 B1 B2 B5 -173(2) . . . . ?
Hf2 B1 B2 B5 -5(3) . . . . ?
B4 B1 B2 B3 -133(2) . . . . ?
Hf1 B1 B2 B3 -52.9(13) . . . . ?
Hf2 B1 B2 B3 115.2(12) . . . . ?
B3 B1 B2 Hf2 -115.2(12) . . . . ?
B4 B1 B2 Hf2 112.3(19) . . . . ?
Hf1 B1 B2 Hf2 -168.1(10) . . . . ?
B4 B1 B3 B2 112(3) . . . . ?
Hf1 B1 B3 B2 128.3(14) . . . . ?
Hf2 B1 B3 B2 -59.8(13) . . . . ?
B2 B1 B3 Hf1 -128.3(14) . . . . ?
B4 B1 B3 Hf1 -17(3) . . . . ?
Hf2 B1 B3 Hf1 172.0(11) . . . . ?
B5 B2 B3 B1 131(3) . . . . ?
Hf2 B2 B3 B1 60.5(13) . . . . ?
B1 B2 B3 Hf1 50.4(13) . . . . ?
B5 B2 B3 Hf1 -178.8(19) . . . . ?
Hf2 B2 B3 Hf1 110.9(10) . . . . ?
B2 B1 B4 Hf1 105(2) . . . . ?
B3 B1 B4 Hf1 17(3) . . . . ?
Hf2 B1 B4 Hf1 -173.1(16) . . . . ?
B1 B2 B5 Hf2 5(3) . . . . ?
B3 B2 B5 Hf2 -84(2) . . . . ?

_refine_diff_density_max         1.381
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.198

