# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011


data_general
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_contact_author_name        'Simon J. Lancaster'
_publ_contact_author_address     
;
Wolfson Materials and Catalysis Centre
School of Chemistry
University of East Anglia
Norwich N4 7TJ
United Kingdom
;
_publ_contact_author_email       s.lancaster@uea.ac.uk
_publ_contact_author_phone       '+4 (0)1603 592009'
_publ_contact_author_fax         '+4 (0)1603 592003'

loop_
_publ_author_name
_publ_author_address
E.A.Jacobs
;
Energy Materials Laboratory
School of Chemistry
University of East Anglia
Norwich N4 7TJ
United Kingdom
;
A.-M.Fuller
;
Energy Materials Laboratory
School of Chemistry
University of East Anglia
Norwich N4 7TJ
United Kingdom
;
S.J.Lancaster
;
Energy Materials Laboratory
School of Chemistry
University of East Anglia
Norwich N4 7TJ
United Kingdom
;
J.A.Wright
;
Energy Materials Laboratory
School of Chemistry
University of East Anglia
Norwich N4 7TJ
United Kingdom
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 814619'
#TrackingRef '- Jacobs et al cif file.cif'

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '(C6F5)2HBNH3, C6D6'
_chemical_formula_moiety         'C12 H4 B F10 N, C6 D6'
_chemical_formula_sum            'C18 H4 B D6 F10 N '
_chemical_formula_weight         447.12

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   16.0167(2)
_cell_length_b                   6.25350(10)
_cell_length_c                   17.2985(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0750(10)
_cell_angle_gamma                90.00
_cell_volume                     1710.94(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    18689
_cell_measurement_theta_min      3.2146
_cell_measurement_theta_max      32.2307

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9170
_exptl_absorpt_correction_T_max  0.9589
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2009)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41999
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         30.00
_reflns_number_total             4988
_reflns_number_gt                4107
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.5081P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4988
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.22274(9) 0.9080(2) 0.51350(8) 0.0162(3) Uani 1 1 d . . .
N2 N 0.22145(8) 0.6699(2) 0.54769(7) 0.0202(2) Uani 1 1 d . . .
F2 F 0.37253(5) 0.61263(13) 0.50475(5) 0.02335(18) Uani 1 1 d . . .
F3 F 0.50339(5) 0.70524(15) 0.43319(5) 0.0279(2) Uani 1 1 d . . .
F4 F 0.51229(5) 1.08518(15) 0.35965(5) 0.0297(2) Uani 1 1 d . . .
F5 F 0.38489(6) 1.37671(13) 0.35810(5) 0.0274(2) Uani 1 1 d . . .
F6 F 0.25199(5) 1.28716(13) 0.42843(5) 0.02368(18) Uani 1 1 d . . .
F12 F 0.13800(5) 0.62246(13) 0.38841(5) 0.02451(18) Uani 1 1 d . . .
F13 F -0.01176(6) 0.69358(17) 0.29795(5) 0.0352(2) Uani 1 1 d . . .
F14 F -0.09796(5) 1.06348(18) 0.31398(6) 0.0393(3) Uani 1 1 d . . .
F15 F -0.03289(6) 1.35704(15) 0.42226(6) 0.0364(2) Uani 1 1 d . . .
F16 F 0.11284(5) 1.28329(13) 0.51603(6) 0.0287(2) Uani 1 1 d . . .
C1 C 0.30423(7) 0.9437(2) 0.46908(7) 0.0147(2) Uani 1 1 d . . .
C2 C 0.37123(8) 0.8038(2) 0.46795(7) 0.0168(2) Uani 1 1 d . . .
C3 C 0.44063(8) 0.8480(2) 0.43167(8) 0.0190(3) Uani 1 1 d . . .
C4 C 0.44500(8) 1.0410(2) 0.39446(8) 0.0199(3) Uani 1 1 d . . .
C5 C 0.38081(8) 1.1876(2) 0.39382(8) 0.0187(3) Uani 1 1 d . . .
C6 C 0.31296(8) 1.1360(2) 0.43081(8) 0.0171(2) Uani 1 1 d . . .
C11 C 0.13300(8) 0.9490(2) 0.45621(7) 0.0160(2) Uani 1 1 d . . .
C12 C 0.09719(8) 0.8071(2) 0.39917(8) 0.0176(2) Uani 1 1 d . . .
C13 C 0.02026(8) 0.8394(2) 0.35118(8) 0.0227(3) Uani 1 1 d . . .
C14 C -0.02317(8) 1.0266(3) 0.35916(9) 0.0255(3) Uani 1 1 d . . .
C15 C 0.00977(8) 1.1746(2) 0.41412(9) 0.0240(3) Uani 1 1 d . . .
C16 C 0.08587(8) 1.1334(2) 0.46175(8) 0.0194(3) Uani 1 1 d . . .
C21 C 0.64830(9) 0.2049(2) 0.76756(8) 0.0246(3) Uani 1 1 d . . .
C22 C 0.61777(9) 0.0285(2) 0.80302(8) 0.0249(3) Uani 1 1 d . . .
C23 C 0.66625(10) -0.1555(2) 0.81561(9) 0.0271(3) Uani 1 1 d . . .
C24 C 0.74559(10) -0.1628(3) 0.79265(9) 0.0293(3) Uani 1 1 d . . .
C25 C 0.77587(10) 0.0132(3) 0.75730(9) 0.0293(3) Uani 1 1 d . . .
C26 C 0.72760(10) 0.1976(3) 0.74457(9) 0.0266(3) Uani 1 1 d . . .
H1 H 0.2273(10) 1.013(3) 0.5646(9) 0.017(4) Uiso 1 1 d . . .
H2A H 0.2201(12) 0.565(3) 0.5122(12) 0.037(5) Uiso 1 1 d . . .
H2B H 0.2640(12) 0.646(3) 0.5840(11) 0.031(5) Uiso 1 1 d . . .
H2C H 0.1765(12) 0.654(3) 0.5722(11) 0.033(5) Uiso 1 1 d . . .
D21 D 0.6158(11) 0.335(3) 0.7590(10) 0.027(4) Uiso 1 1 d . . .
D22 D 0.5619(11) 0.032(3) 0.8182(10) 0.027(4) Uiso 1 1 d . . .
D23 D 0.6447(11) -0.277(3) 0.8410(11) 0.031(5) Uiso 1 1 d . . .
D24 D 0.7778(12) -0.287(3) 0.8015(11) 0.036(5) Uiso 1 1 d . . .
D25 D 0.8298(12) 0.007(3) 0.7429(11) 0.039(5) Uiso 1 1 d . . .
D26 D 0.7476(11) 0.319(3) 0.7207(10) 0.024(4) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.0158(6) 0.0166(6) 0.0165(6) -0.0007(5) 0.0035(5) 0.0000(5)
N2 0.0170(5) 0.0235(6) 0.0201(6) 0.0054(5) 0.0026(4) 0.0004(4)
F2 0.0228(4) 0.0194(4) 0.0283(4) 0.0075(3) 0.0055(3) 0.0060(3)
F3 0.0169(4) 0.0313(5) 0.0362(5) -0.0014(4) 0.0061(3) 0.0073(3)
F4 0.0207(4) 0.0373(5) 0.0339(5) -0.0014(4) 0.0132(3) -0.0080(4)
F5 0.0337(5) 0.0195(4) 0.0301(4) 0.0045(3) 0.0089(4) -0.0065(3)
F6 0.0217(4) 0.0155(4) 0.0346(5) 0.0032(3) 0.0068(3) 0.0040(3)
F12 0.0253(4) 0.0215(4) 0.0260(4) -0.0067(3) 0.0016(3) 0.0061(3)
F13 0.0275(4) 0.0475(6) 0.0275(5) -0.0090(4) -0.0048(4) -0.0048(4)
F14 0.0153(4) 0.0535(6) 0.0464(6) 0.0186(5) -0.0031(4) 0.0058(4)
F15 0.0246(4) 0.0242(5) 0.0637(7) 0.0118(4) 0.0170(4) 0.0128(4)
F16 0.0281(4) 0.0180(4) 0.0421(5) -0.0085(4) 0.0122(4) 0.0001(3)
C1 0.0143(5) 0.0146(6) 0.0147(5) -0.0008(4) 0.0004(4) -0.0010(4)
C2 0.0168(5) 0.0165(6) 0.0162(6) 0.0000(5) 0.0004(4) -0.0003(5)
C3 0.0127(5) 0.0233(6) 0.0207(6) -0.0039(5) 0.0011(4) 0.0017(5)
C4 0.0147(5) 0.0261(7) 0.0196(6) -0.0040(5) 0.0048(4) -0.0062(5)
C5 0.0210(6) 0.0163(6) 0.0185(6) -0.0005(5) 0.0024(5) -0.0059(5)
C6 0.0154(5) 0.0153(6) 0.0203(6) -0.0017(5) 0.0018(4) 0.0009(5)
C11 0.0152(5) 0.0158(6) 0.0180(6) 0.0023(5) 0.0055(4) 0.0009(4)
C12 0.0163(5) 0.0183(6) 0.0189(6) 0.0017(5) 0.0048(5) 0.0033(5)
C13 0.0182(6) 0.0298(7) 0.0195(6) 0.0011(5) 0.0015(5) -0.0026(5)
C14 0.0128(5) 0.0345(8) 0.0293(7) 0.0137(6) 0.0037(5) 0.0032(5)
C15 0.0174(6) 0.0196(7) 0.0376(8) 0.0104(6) 0.0128(5) 0.0074(5)
C16 0.0178(6) 0.0151(6) 0.0273(7) 0.0012(5) 0.0098(5) -0.0006(5)
C21 0.0285(7) 0.0229(7) 0.0216(6) -0.0014(5) 0.0013(5) 0.0028(6)
C22 0.0226(6) 0.0304(8) 0.0215(6) -0.0033(6) 0.0027(5) -0.0026(6)
C23 0.0342(8) 0.0226(7) 0.0237(7) -0.0014(6) 0.0022(6) -0.0046(6)
C24 0.0344(8) 0.0267(8) 0.0256(7) -0.0042(6) 0.0003(6) 0.0078(6)
C25 0.0231(7) 0.0434(9) 0.0220(7) -0.0051(6) 0.0052(5) -0.0003(6)
C26 0.0299(7) 0.0291(8) 0.0204(6) 0.0001(6) 0.0029(5) -0.0074(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
B1 H1 1.093(16) . ?
B1 N2 1.6034(19) . ?
B1 C1 1.6309(18) . ?
B1 C11 1.6324(19) . ?
N2 H2B 0.86(2) . ?
N2 H2C 0.90(2) . ?
N2 H2A 0.90(2) . ?
F2 C2 1.3531(15) . ?
F3 C3 1.3416(15) . ?
F4 C4 1.3436(14) . ?
F5 C5 1.3406(15) . ?
F6 C6 1.3552(14) . ?
F12 C12 1.3542(15) . ?
F13 C13 1.3389(17) . ?
F14 C14 1.3429(15) . ?
F15 C15 1.3488(16) . ?
F16 C16 1.3485(16) . ?
C1 C2 1.3869(17) . ?
C1 C6 1.3906(18) . ?
C2 C3 1.3877(18) . ?
C3 C4 1.375(2) . ?
C4 C5 1.3763(19) . ?
C5 C6 1.3834(18) . ?
C11 C12 1.3827(18) . ?
C11 C16 1.3898(18) . ?
C12 C13 1.3876(18) . ?
C13 C14 1.380(2) . ?
C14 C15 1.371(2) . ?
C15 C16 1.3834(19) . ?
C21 C22 1.388(2) . ?
C21 C26 1.390(2) . ?
C21 D21 0.965(18) . ?
C22 C23 1.386(2) . ?
C22 D22 0.972(17) . ?
C23 C24 1.391(2) . ?
C23 D23 0.966(19) . ?
C24 C25 1.383(2) . ?
C24 D24 0.93(2) . ?
C25 C26 1.386(2) . ?
C25 D25 0.936(19) . ?
C26 D26 0.943(18) . ?

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
H1 B1 N2 105.1(8) . . ?
H1 B1 C1 110.0(8) . . ?
N2 B1 C1 111.02(10) . . ?
H1 B1 C11 109.7(8) . . ?
N2 B1 C11 107.97(10) . . ?
C1 B1 C11 112.70(10) . . ?
H2B N2 H2C 103.6(17) . . ?
H2B N2 H2A 107.7(17) . . ?
H2C N2 H2A 108.0(17) . . ?
H2B N2 B1 111.9(13) . . ?
H2C N2 B1 109.6(12) . . ?
H2A N2 B1 115.3(13) . . ?
C2 C1 C6 113.73(11) . . ?
C2 C1 B1 126.79(11) . . ?
C6 C1 B1 119.39(11) . . ?
F2 C2 C1 120.33(11) . . ?
F2 C2 C3 115.76(11) . . ?
C1 C2 C3 123.89(12) . . ?
F3 C3 C4 120.00(12) . . ?
F3 C3 C2 120.65(12) . . ?
C4 C3 C2 119.35(12) . . ?
F4 C4 C3 119.61(12) . . ?
F4 C4 C5 120.69(12) . . ?
C3 C4 C5 119.70(11) . . ?
F5 C5 C4 120.04(12) . . ?
F5 C5 C6 121.20(12) . . ?
C4 C5 C6 118.76(12) . . ?
F6 C6 C5 115.98(11) . . ?
F6 C6 C1 119.45(11) . . ?
C5 C6 C1 124.57(12) . . ?
C12 C11 C16 114.39(12) . . ?
C12 C11 B1 123.97(11) . . ?
C16 C11 B1 121.63(12) . . ?
F12 C12 C11 119.37(11) . . ?
F12 C12 C13 116.36(12) . . ?
C11 C12 C13 124.27(12) . . ?
F13 C13 C14 120.13(12) . . ?
F13 C13 C12 121.34(13) . . ?
C14 C13 C12 118.52(13) . . ?
F14 C14 C15 119.85(14) . . ?
F14 C14 C13 120.34(14) . . ?
C15 C14 C13 119.81(12) . . ?
F15 C15 C14 119.83(13) . . ?
F15 C15 C16 120.56(14) . . ?
C14 C15 C16 119.60(13) . . ?
F16 C16 C15 116.16(12) . . ?
F16 C16 C11 120.45(12) . . ?
C15 C16 C11 123.39(13) . . ?
C22 C21 C26 120.11(14) . . ?
C22 C21 D21 121.2(11) . . ?
C26 C21 D21 118.6(11) . . ?
C23 C22 C21 120.09(14) . . ?
C23 C22 D22 119.7(11) . . ?
C21 C22 D22 120.2(11) . . ?
C22 C23 C24 119.82(15) . . ?
C22 C23 D23 119.4(11) . . ?
C24 C23 D23 120.8(11) . . ?
C25 C24 C23 119.98(15) . . ?
C25 C24 D24 120.8(12) . . ?
C23 C24 D24 119.3(12) . . ?
C24 C25 C26 120.41(14) . . ?
C24 C25 D25 119.1(13) . . ?
C26 C25 D25 120.5(13) . . ?
C25 C26 C21 119.59(14) . . ?
C25 C26 D26 121.3(10) . . ?
C21 C26 D26 119.1(10) . . ?

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
H1 B1 N2 H2B -53.8(16) . . . . ?
C1 B1 N2 H2B 65.1(13) . . . . ?
C11 B1 N2 H2B -170.9(13) . . . . ?
H1 B1 N2 H2C 60.5(15) . . . . ?
C1 B1 N2 H2C 179.5(13) . . . . ?
C11 B1 N2 H2C -56.5(13) . . . . ?
H1 B1 N2 H2A -177.5(15) . . . . ?
C1 B1 N2 H2A -58.5(14) . . . . ?
C11 B1 N2 H2A 65.5(14) . . . . ?
H1 B1 C1 C2 107.8(9) . . . . ?
N2 B1 C1 C2 -8.11(17) . . . . ?
C11 B1 C1 C2 -129.37(13) . . . . ?
H1 B1 C1 C6 -68.5(9) . . . . ?
N2 B1 C1 C6 175.55(11) . . . . ?
C11 B1 C1 C6 54.28(15) . . . . ?
C6 C1 C2 F2 178.18(11) . . . . ?
B1 C1 C2 F2 1.66(19) . . . . ?
C6 C1 C2 C3 -0.60(18) . . . . ?
B1 C1 C2 C3 -177.12(12) . . . . ?
F2 C2 C3 F3 0.90(18) . . . . ?
C1 C2 C3 F3 179.73(12) . . . . ?
F2 C2 C3 C4 -178.57(11) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
F3 C3 C4 F4 0.12(19) . . . . ?
C2 C3 C4 F4 179.60(12) . . . . ?
F3 C3 C4 C5 -179.34(12) . . . . ?
C2 C3 C4 C5 0.14(19) . . . . ?
F4 C4 C5 F5 0.11(19) . . . . ?
C3 C4 C5 F5 179.56(12) . . . . ?
F4 C4 C5 C6 -179.60(12) . . . . ?
C3 C4 C5 C6 -0.15(19) . . . . ?
F5 C5 C6 F6 0.03(18) . . . . ?
C4 C5 C6 F6 179.74(11) . . . . ?
F5 C5 C6 C1 -179.95(12) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C2 C1 C6 F6 -179.39(11) . . . . ?
B1 C1 C6 F6 -2.59(17) . . . . ?
C2 C1 C6 C5 0.60(18) . . . . ?
B1 C1 C6 C5 177.40(12) . . . . ?
H1 B1 C11 C12 -161.5(9) . . . . ?
N2 B1 C11 C12 -47.46(16) . . . . ?
C1 B1 C11 C12 75.52(16) . . . . ?
H1 B1 C11 C16 18.2(9) . . . . ?
N2 B1 C11 C16 132.23(12) . . . . ?
C1 B1 C11 C16 -104.79(14) . . . . ?
C16 C11 C12 F12 179.67(11) . . . . ?
B1 C11 C12 F12 -0.62(19) . . . . ?
C16 C11 C12 C13 -0.85(19) . . . . ?
B1 C11 C12 C13 178.86(12) . . . . ?
F12 C12 C13 F13 0.76(19) . . . . ?
C11 C12 C13 F13 -178.73(12) . . . . ?
F12 C12 C13 C14 -179.10(12) . . . . ?
C11 C12 C13 C14 1.4(2) . . . . ?
F13 C13 C14 F14 0.4(2) . . . . ?
C12 C13 C14 F14 -179.79(12) . . . . ?
F13 C13 C14 C15 179.61(13) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
F14 C14 C15 F15 -0.4(2) . . . . ?
C13 C14 C15 F15 -179.62(12) . . . . ?
F14 C14 C15 C16 178.48(12) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
F15 C15 C16 F16 0.89(18) . . . . ?
C14 C15 C16 F16 -177.94(12) . . . . ?
F15 C15 C16 C11 -179.79(12) . . . . ?
C14 C15 C16 C11 1.4(2) . . . . ?
C12 C11 C16 F16 178.73(11) . . . . ?
B1 C11 C16 F16 -0.99(18) . . . . ?
C12 C11 C16 C15 -0.56(19) . . . . ?
B1 C11 C16 C15 179.72(12) . . . . ?
C26 C21 C22 C23 0.0(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C21 0.0(2) . . . . ?
C22 C21 C26 C25 0.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A F12 0.897(21) 2.356(19) 2.882(1) 117.5(16) .
N2 H2B F2 0.864(18) 2.388(21) 2.665(2) 99.1(15) .
N2 H2A F6 0.897(21) 2.369(21) 3.247(2) 166.2(18) 1_545
N2 H2C F15 0.897(21) 2.318(20) 3.149(2) 154.0(17) 3_576

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.046

data_2
_database_code_depnum_ccdc_archive 'CCDC 814620'
#TrackingRef '- Jacobs et al cif file.cif'

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     (C8H16O4)LiNH2BH(C6F5)2
_chemical_formula_moiety         'C20 H19 B F10 Li N O4'
_chemical_formula_sum            'C20 H19 B F10 Li N O4'
_chemical_formula_weight         545.11

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'
Li Li -0.0003 0.0001 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.9070(7)
_cell_length_b                   10.7113(8)
_cell_length_c                   12.1263(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.420(9)
_cell_angle_gamma                90.00
_cell_volume                     1125.33(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7310
_cell_measurement_theta_min      3.4428
_cell_measurement_theta_max      32.3944

_exptl_crystal_description       'long narrow plates'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9452
_exptl_absorpt_correction_T_max  1.0445
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2009)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19396
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5153
_reflns_number_gt                3972
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     410
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1004(2) 0.31415(18) 0.29201(17) 0.0221(4) Uani 1 1 d . . .
N2 N 0.07767(18) 0.45154(13) 0.32310(15) 0.0269(3) Uani 1 1 d . . .
F2 F -0.20872(10) 0.34578(9) 0.14607(8) 0.0308(2) Uani 1 1 d . . .
F3 F -0.44987(10) 0.19399(10) 0.12512(9) 0.0399(3) Uani 1 1 d . . .
F4 F -0.42739(11) -0.02028(10) 0.24993(9) 0.0407(3) Uani 1 1 d . . .
F5 F -0.16054(12) -0.07170(9) 0.40436(9) 0.0381(3) Uani 1 1 d . . .
F6 F 0.07805(10) 0.08373(9) 0.43490(8) 0.0326(2) Uani 1 1 d . . .
F12 F 0.03581(10) 0.49984(9) 0.09395(9) 0.0304(2) Uani 1 1 d . . .
F13 F 0.09630(12) 0.46343(10) -0.10691(9) 0.0456(3) Uani 1 1 d . . .
F14 F 0.22129(12) 0.24396(12) -0.15734(9) 0.0489(3) Uani 1 1 d . . .
F15 F 0.28722(11) 0.06161(10) 0.00411(9) 0.0396(3) Uani 1 1 d . . .
F16 F 0.23517(10) 0.09851(8) 0.20927(9) 0.0335(3) Uani 1 1 d . . .
C1 C -0.05095(17) 0.22288(14) 0.28985(13) 0.0197(3) Uani 1 1 d . . .
C2 C -0.19136(17) 0.24363(16) 0.21444(14) 0.0216(4) Uani 1 1 d . . .
C3 C -0.31720(18) 0.16660(16) 0.20140(15) 0.0251(4) Uani 1 1 d . . .
C4 C -0.30727(17) 0.05939(16) 0.26389(15) 0.0260(4) Uani 1 1 d . . .
C5 C -0.17162(19) 0.03383(15) 0.34186(14) 0.0248(4) Uani 1 1 d . . .
C6 C -0.04988(17) 0.11580(15) 0.35374(14) 0.0218(4) Uani 1 1 d . . .
C11 C 0.13461(17) 0.30141(15) 0.16458(14) 0.0192(4) Uani 1 1 d . . .
C12 C 0.10256(17) 0.38900(16) 0.07818(15) 0.0222(4) Uani 1 1 d . . .
C13 C 0.13122(18) 0.37306(18) -0.02756(16) 0.0295(4) Uani 1 1 d . . .
C14 C 0.19405(18) 0.26278(18) -0.05394(15) 0.0309(4) Uani 1 1 d . . .
C15 C 0.22664(18) 0.17067(16) 0.02768(16) 0.0268(4) Uani 1 1 d . . .
C16 C 0.19784(17) 0.19298(15) 0.13317(14) 0.0225(4) Uani 1 1 d . . .
Li1 Li 0.2526(3) 0.5657(3) 0.3102(3) 0.0287(6) Uani 1 1 d . . .
O31 O 0.49531(12) 0.51677(11) 0.39933(10) 0.0305(3) Uani 1 1 d . . .
C32 C 0.5986(2) 0.5473(2) 0.32856(16) 0.0344(5) Uani 1 1 d . . .
C33 C 0.5163(2) 0.51424(18) 0.20957(17) 0.0332(5) Uani 1 1 d . . .
O34 O 0.37039(11) 0.57755(11) 0.17876(9) 0.0262(3) Uani 1 1 d . . .
C35 C 0.3807(2) 0.70543(17) 0.14673(17) 0.0285(4) Uani 1 1 d . . .
C36 C 0.2218(2) 0.75811(18) 0.13133(16) 0.0282(4) Uani 1 1 d . . .
O37 O 0.16689(12) 0.73831(10) 0.23282(9) 0.0265(3) Uani 1 1 d . . .
C38 C 0.2040(3) 0.83750(18) 0.31440(17) 0.0316(4) Uani 1 1 d . . .
C39 C 0.1931(2) 0.78453(17) 0.42634(17) 0.0321(4) Uani 1 1 d . . .
O40 O 0.28838(12) 0.67588(10) 0.45416(10) 0.0274(3) Uani 1 1 d . . .
C41 C 0.4482(2) 0.70063(18) 0.49991(19) 0.0344(4) Uani 1 1 d . . .
C42 C 0.5288(2) 0.57741(19) 0.50773(16) 0.0345(4) Uani 1 1 d . . .
H1A H 0.2041(17) 0.2689(14) 0.3585(13) 0.021(4) Uiso 1 1 d . . .
H2A H -0.008(3) 0.486(2) 0.284(2) 0.062(7) Uiso 1 1 d . . .
H2B H 0.065(2) 0.4565(18) 0.3944(19) 0.047(6) Uiso 1 1 d . . .
H32A H 0.6254(18) 0.6363(17) 0.3346(14) 0.021(4) Uiso 1 1 d . . .
H32B H 0.699(2) 0.4978(18) 0.3518(15) 0.040(5) Uiso 1 1 d . . .
H33A H 0.577(2) 0.5304(17) 0.1567(15) 0.039(5) Uiso 1 1 d . . .
H33B H 0.4883(19) 0.4212(17) 0.2044(15) 0.033(5) Uiso 1 1 d . . .
H35A H 0.4534(19) 0.7529(17) 0.2102(16) 0.031(5) Uiso 1 1 d . . .
H35B H 0.4196(19) 0.7090(17) 0.0827(16) 0.035(5) Uiso 1 1 d . . .
H36A H 0.1541(18) 0.7113(14) 0.0732(14) 0.016(4) Uiso 1 1 d . . .
H36B H 0.219(2) 0.845(2) 0.1164(16) 0.044(6) Uiso 1 1 d . . .
H38A H 0.308(2) 0.8690(16) 0.3187(14) 0.032(5) Uiso 1 1 d . . .
H38B H 0.132(2) 0.9077(19) 0.2884(15) 0.036(5) Uiso 1 1 d . . .
H39A H 0.092(2) 0.7526(16) 0.4236(14) 0.027(5) Uiso 1 1 d . . .
H39B H 0.2237(17) 0.8496(17) 0.4860(15) 0.025(4) Uiso 1 1 d . . .
H41A H 0.4909(19) 0.7561(17) 0.4527(15) 0.027(5) Uiso 1 1 d . . .
H41B H 0.4659(19) 0.7412(17) 0.5749(17) 0.036(5) Uiso 1 1 d . . .
H42A H 0.644(2) 0.5868(17) 0.5385(15) 0.035(5) Uiso 1 1 d . . .
H42B H 0.4842(18) 0.5217(16) 0.5562(15) 0.029(5) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.0198(9) 0.0243(11) 0.0215(11) -0.0017(8) 0.0036(8) -0.0035(8)
N2 0.0293(8) 0.0269(9) 0.0249(9) -0.0050(7) 0.0075(7) -0.0048(7)
F2 0.0246(5) 0.0288(6) 0.0367(6) 0.0105(5) 0.0025(4) 0.0014(4)
F3 0.0185(5) 0.0528(7) 0.0441(7) 0.0044(5) -0.0013(5) -0.0050(5)
F4 0.0342(5) 0.0406(6) 0.0494(7) -0.0087(5) 0.0143(5) -0.0215(5)
F5 0.0502(7) 0.0267(6) 0.0396(7) 0.0081(5) 0.0150(5) -0.0072(5)
F6 0.0316(5) 0.0344(6) 0.0279(6) 0.0087(5) -0.0010(4) -0.0021(5)
F12 0.0303(5) 0.0225(5) 0.0382(6) 0.0051(4) 0.0073(4) 0.0027(4)
F13 0.0472(6) 0.0567(8) 0.0332(7) 0.0196(6) 0.0097(5) 0.0001(6)
F14 0.0437(6) 0.0797(9) 0.0272(6) -0.0069(6) 0.0164(5) -0.0008(6)
F15 0.0322(5) 0.0389(6) 0.0506(7) -0.0195(5) 0.0154(5) 0.0008(5)
F16 0.0361(5) 0.0233(6) 0.0426(7) 0.0052(5) 0.0119(5) 0.0051(5)
C1 0.0208(8) 0.0193(8) 0.0212(9) -0.0041(7) 0.0091(7) -0.0009(7)
C2 0.0222(8) 0.0222(9) 0.0221(9) 0.0013(7) 0.0090(7) 0.0011(7)
C3 0.0170(8) 0.0330(10) 0.0257(10) -0.0019(8) 0.0060(7) -0.0019(8)
C4 0.0232(8) 0.0269(9) 0.0314(10) -0.0067(8) 0.0133(7) -0.0087(8)
C5 0.0348(9) 0.0215(9) 0.0224(9) 0.0011(7) 0.0154(8) -0.0043(7)
C6 0.0221(8) 0.0270(9) 0.0165(9) -0.0015(7) 0.0050(7) 0.0027(7)
C11 0.0129(7) 0.0214(9) 0.0229(9) -0.0007(7) 0.0035(7) -0.0054(6)
C12 0.0153(8) 0.0250(9) 0.0262(10) -0.0023(7) 0.0044(7) -0.0056(7)
C13 0.0204(8) 0.0391(11) 0.0274(11) 0.0095(9) 0.0024(8) -0.0074(8)
C14 0.0230(9) 0.0512(13) 0.0200(10) -0.0092(9) 0.0083(8) -0.0077(9)
C15 0.0182(8) 0.0280(9) 0.0362(11) -0.0098(8) 0.0102(8) -0.0026(8)
C16 0.0166(7) 0.0218(9) 0.0290(10) 0.0025(8) 0.0049(7) -0.0038(7)
Li1 0.0331(14) 0.0220(15) 0.0340(17) -0.0019(13) 0.0141(13) -0.0039(13)
O31 0.0302(6) 0.0309(7) 0.0327(8) 0.0021(6) 0.0122(5) 0.0005(5)
C32 0.0242(9) 0.0390(12) 0.0418(12) 0.0097(10) 0.0112(8) 0.0043(9)
C33 0.0314(9) 0.0352(12) 0.0380(13) 0.0020(9) 0.0183(9) 0.0070(9)
O34 0.0253(6) 0.0233(6) 0.0304(7) 0.0017(5) 0.0076(5) -0.0002(5)
C35 0.0304(9) 0.0297(11) 0.0264(11) 0.0069(8) 0.0087(8) -0.0022(8)
C36 0.0345(10) 0.0238(10) 0.0259(11) 0.0046(8) 0.0061(8) 0.0000(8)
O37 0.0316(6) 0.0235(6) 0.0257(7) -0.0009(5) 0.0092(5) -0.0003(5)
C38 0.0413(11) 0.0183(9) 0.0345(12) -0.0016(8) 0.0071(9) 0.0035(9)
C39 0.0408(11) 0.0245(10) 0.0321(12) -0.0035(8) 0.0109(9) 0.0087(9)
O40 0.0304(6) 0.0218(6) 0.0292(7) 0.0003(5) 0.0050(5) 0.0016(5)
C41 0.0348(10) 0.0337(12) 0.0310(12) -0.0063(9) 0.0001(9) -0.0075(9)
C42 0.0312(10) 0.0417(12) 0.0276(11) 0.0035(9) 0.0009(8) 0.0004(10)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
B1 N2 1.544(2) . ?
B1 C11 1.648(3) . ?
B1 C1 1.661(2) . ?
B1 H1A 1.180(15) . ?
N2 Li1 2.015(3) . ?
N2 H2A 0.88(2) . ?
N2 H2B 0.90(2) . ?
F2 C2 1.3598(19) . ?
F3 C3 1.3530(19) . ?
F4 C4 1.3481(18) . ?
F5 C5 1.3517(18) . ?
F6 C6 1.3655(18) . ?
F12 C12 1.3610(19) . ?
F13 C13 1.349(2) . ?
F14 C14 1.346(2) . ?
F15 C15 1.3450(19) . ?
F16 C16 1.3577(19) . ?
C1 C6 1.383(2) . ?
C1 C2 1.385(2) . ?
C2 C3 1.371(2) . ?
C3 C4 1.367(2) . ?
C4 C5 1.378(2) . ?
C5 C6 1.377(2) . ?
C11 C16 1.382(2) . ?
C11 C12 1.386(2) . ?
C12 C13 1.375(2) . ?
C13 C14 1.376(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.383(2) . ?
Li1 O40 2.070(3) . ?
Li1 O34 2.106(3) . ?
Li1 O37 2.133(3) . ?
Li1 O31 2.243(3) . ?
O31 C32 1.434(2) . ?
O31 C42 1.434(2) . ?
C32 C33 1.501(3) . ?
C32 H32A 0.981(17) . ?
C32 H32B 1.019(19) . ?
C33 O34 1.436(2) . ?
C33 H33A 0.950(18) . ?
C33 H33B 1.026(18) . ?
O34 C35 1.433(2) . ?
C35 C36 1.495(2) . ?
C35 H35A 1.019(19) . ?
C35 H35B 0.921(18) . ?
C36 O37 1.441(2) . ?
C36 H36A 0.956(17) . ?
C36 H36B 0.95(2) . ?
O37 C38 1.437(2) . ?
C38 C39 1.495(3) . ?
C38 H38A 0.979(17) . ?
C38 H38B 0.993(19) . ?
C39 O40 1.434(2) . ?
C39 H39A 0.959(17) . ?
C39 H39B 0.997(18) . ?
O40 C41 1.428(2) . ?
C41 C42 1.495(3) . ?
C41 H41A 0.962(18) . ?
C41 H41B 0.99(2) . ?
C42 H42A 1.009(17) . ?
C42 H42B 0.984(18) . ?

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
N2 B1 C11 111.78(14) . . ?
N2 B1 C1 114.38(13) . . ?
C11 B1 C1 105.21(13) . . ?
N2 B1 H1A 110.5(8) . . ?
C11 B1 H1A 108.7(7) . . ?
C1 B1 H1A 105.8(7) . . ?
B1 N2 Li1 114.32(13) . . ?
B1 N2 H2A 114.4(15) . . ?
Li1 N2 H2A 107.3(14) . . ?
B1 N2 H2B 110.1(13) . . ?
Li1 N2 H2B 108.2(13) . . ?
H2A N2 H2B 101.8(18) . . ?
C6 C1 C2 113.00(14) . . ?
C6 C1 B1 125.41(14) . . ?
C2 C1 B1 121.42(14) . . ?
F2 C2 C3 116.09(14) . . ?
F2 C2 C1 119.28(14) . . ?
C3 C2 C1 124.63(16) . . ?
F3 C3 C4 119.66(14) . . ?
F3 C3 C2 120.61(15) . . ?
C4 C3 C2 119.70(16) . . ?
F4 C4 C3 120.98(15) . . ?
F4 C4 C5 120.29(15) . . ?
C3 C4 C5 118.73(15) . . ?
F5 C5 C6 121.43(15) . . ?
F5 C5 C4 119.29(14) . . ?
C6 C5 C4 119.28(15) . . ?
F6 C6 C5 114.85(14) . . ?
F6 C6 C1 120.57(14) . . ?
C5 C6 C1 124.58(15) . . ?
C16 C11 C12 112.71(15) . . ?
C16 C11 B1 120.23(14) . . ?
C12 C11 B1 127.03(14) . . ?
F12 C12 C13 114.90(15) . . ?
F12 C12 C11 120.29(14) . . ?
C13 C12 C11 124.80(16) . . ?
F13 C13 C12 120.93(17) . . ?
F13 C13 C14 119.27(16) . . ?
C12 C13 C14 119.79(16) . . ?
F14 C14 C13 121.05(17) . . ?
F14 C14 C15 120.50(16) . . ?
C13 C14 C15 118.44(15) . . ?
F15 C15 C14 119.78(15) . . ?
F15 C15 C16 121.09(16) . . ?
C14 C15 C16 119.13(15) . . ?
F16 C16 C11 119.35(14) . . ?
F16 C16 C15 115.55(14) . . ?
C11 C16 C15 125.10(15) . . ?
N2 Li1 O40 104.54(13) . . ?
N2 Li1 O34 128.72(16) . . ?
O40 Li1 O34 126.71(14) . . ?
N2 Li1 O37 110.87(14) . . ?
O40 Li1 O37 81.15(11) . . ?
O34 Li1 O37 78.76(11) . . ?
N2 Li1 O31 119.79(15) . . ?
O40 Li1 O31 77.54(11) . . ?
O34 Li1 O31 77.58(9) . . ?
O37 Li1 O31 128.38(14) . . ?
C32 O31 C42 114.80(14) . . ?
C32 O31 Li1 109.80(13) . . ?
C42 O31 Li1 107.93(12) . . ?
O31 C32 C33 106.45(15) . . ?
O31 C32 H32A 110.9(9) . . ?
C33 C32 H32A 110.9(10) . . ?
O31 C32 H32B 110.9(10) . . ?
C33 C32 H32B 110.1(11) . . ?
H32A C32 H32B 107.6(14) . . ?
O34 C33 C32 110.44(14) . . ?
O34 C33 H33A 111.4(11) . . ?
C32 C33 H33A 112.2(11) . . ?
O34 C33 H33B 104.5(10) . . ?
C32 C33 H33B 110.2(10) . . ?
H33A C33 H33B 107.8(14) . . ?
C35 O34 C33 114.27(13) . . ?
C35 O34 Li1 109.73(13) . . ?
C33 O34 Li1 110.76(13) . . ?
O34 C35 C36 106.03(14) . . ?
O34 C35 H35A 110.0(10) . . ?
C36 C35 H35A 108.8(9) . . ?
O34 C35 H35B 109.2(11) . . ?
C36 C35 H35B 114.2(11) . . ?
H35A C35 H35B 108.6(14) . . ?
O37 C36 C35 109.68(14) . . ?
O37 C36 H36A 105.8(9) . . ?
C35 C36 H36A 108.1(9) . . ?
O37 C36 H36B 108.1(11) . . ?
C35 C36 H36B 111.9(11) . . ?
H36A C36 H36B 113.1(15) . . ?
C38 O37 C36 114.18(14) . . ?
C38 O37 Li1 109.66(13) . . ?
C36 O37 Li1 110.21(12) . . ?
O37 C38 C39 106.94(15) . . ?
O37 C38 H38A 110.8(10) . . ?
C39 C38 H38A 110.1(10) . . ?
O37 C38 H38B 108.3(11) . . ?
C39 C38 H38B 113.6(10) . . ?
H38A C38 H38B 107.1(14) . . ?
O40 C39 C38 111.20(14) . . ?
O40 C39 H39A 102.7(10) . . ?
C38 C39 H39A 111.3(10) . . ?
O40 C39 H39B 110.5(10) . . ?
C38 C39 H39B 109.2(10) . . ?
H39A C39 H39B 111.9(14) . . ?
C41 O40 C39 115.05(14) . . ?
C41 O40 Li1 112.22(13) . . ?
C39 O40 Li1 107.30(13) . . ?
O40 C41 C42 106.34(15) . . ?
O40 C41 H41A 112.3(10) . . ?
C42 C41 H41A 109.5(10) . . ?
O40 C41 H41B 111.8(10) . . ?
C42 C41 H41B 111.0(11) . . ?
H41A C41 H41B 106.0(15) . . ?
O31 C42 C41 110.32(15) . . ?
O31 C42 H42A 111.2(10) . . ?
C41 C42 H42A 111.5(11) . . ?
O31 C42 H42B 104.3(11) . . ?
C41 C42 H42B 108.6(10) . . ?
H42A C42 H42B 110.7(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
C11 B1 N2 Li1 -54.64(19) . . . . ?
C1 B1 N2 Li1 -174.07(15) . . . . ?
N2 B1 C1 C6 -122.48(18) . . . . ?
C11 B1 C1 C6 114.47(17) . . . . ?
N2 B1 C1 C2 62.7(2) . . . . ?
C11 B1 C1 C2 -60.35(18) . . . . ?
C6 C1 C2 F2 -179.97(14) . . . . ?
B1 C1 C2 F2 -4.6(2) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
B1 C1 C2 C3 174.40(15) . . . . ?
F2 C2 C3 F3 -0.7(2) . . . . ?
C1 C2 C3 F3 -179.72(15) . . . . ?
F2 C2 C3 C4 177.51(15) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
F3 C3 C4 F4 0.6(2) . . . . ?
C2 C3 C4 F4 -177.63(14) . . . . ?
F3 C3 C4 C5 -179.40(14) . . . . ?
C2 C3 C4 C5 2.3(2) . . . . ?
F4 C4 C5 F5 -0.2(2) . . . . ?
C3 C4 C5 F5 179.82(15) . . . . ?
F4 C4 C5 C6 179.25(14) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
F5 C5 C6 F6 -2.0(2) . . . . ?
C4 C5 C6 F6 178.56(14) . . . . ?
F5 C5 C6 C1 177.45(14) . . . . ?
C4 C5 C6 C1 -2.0(2) . . . . ?
C2 C1 C6 F6 -177.83(13) . . . . ?
B1 C1 C6 F6 7.0(2) . . . . ?
C2 C1 C6 C5 2.8(2) . . . . ?
B1 C1 C6 C5 -172.44(14) . . . . ?
N2 B1 C11 C16 162.74(14) . . . . ?
C1 B1 C11 C16 -72.56(18) . . . . ?
N2 B1 C11 C12 -19.3(2) . . . . ?
C1 B1 C11 C12 105.40(17) . . . . ?
C16 C11 C12 F12 178.16(13) . . . . ?
B1 C11 C12 F12 0.1(2) . . . . ?
C16 C11 C12 C13 -0.8(2) . . . . ?
B1 C11 C12 C13 -178.93(15) . . . . ?
F12 C12 C13 F13 1.0(2) . . . . ?
C11 C12 C13 F13 180.00(14) . . . . ?
F12 C12 C13 C14 -177.98(13) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
F13 C13 C14 F14 0.1(2) . . . . ?
C12 C13 C14 F14 179.05(14) . . . . ?
F13 C13 C14 C15 -178.95(14) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
F14 C14 C15 F15 0.5(2) . . . . ?
C13 C14 C15 F15 179.59(14) . . . . ?
F14 C14 C15 C16 179.80(14) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C12 C11 C16 F16 -179.95(13) . . . . ?
B1 C11 C16 F16 -1.7(2) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
B1 C11 C16 C15 177.82(14) . . . . ?
F15 C15 C16 F16 0.2(2) . . . . ?
C14 C15 C16 F16 -179.04(14) . . . . ?
F15 C15 C16 C11 -179.33(14) . . . . ?
C14 C15 C16 C11 1.4(2) . . . . ?
B1 N2 Li1 O40 -136.77(15) . . . . ?
B1 N2 Li1 O34 45.1(3) . . . . ?
B1 N2 Li1 O37 137.32(15) . . . . ?
B1 N2 Li1 O31 -53.0(2) . . . . ?
N2 Li1 O31 C32 140.68(16) . . . . ?
O40 Li1 O31 C32 -119.55(13) . . . . ?
O34 Li1 O31 C32 12.94(14) . . . . ?
O37 Li1 O31 C32 -51.6(2) . . . . ?
N2 Li1 O31 C42 -93.52(18) . . . . ?
O40 Li1 O31 C42 6.26(14) . . . . ?
O34 Li1 O31 C42 138.75(12) . . . . ?
O37 Li1 O31 C42 74.2(2) . . . . ?
C42 O31 C32 C33 -160.41(14) . . . . ?
Li1 O31 C32 C33 -38.62(18) . . . . ?
O31 C32 C33 O34 55.98(19) . . . . ?
C32 C33 O34 C35 79.45(19) . . . . ?
C32 C33 O34 Li1 -45.07(19) . . . . ?
N2 Li1 O34 C35 131.82(19) . . . . ?
O40 Li1 O34 C35 -45.9(2) . . . . ?
O37 Li1 O34 C35 24.00(13) . . . . ?
O31 Li1 O34 C35 -109.79(12) . . . . ?
N2 Li1 O34 C33 -101.1(2) . . . . ?
O40 Li1 O34 C33 81.2(2) . . . . ?
O37 Li1 O34 C33 151.06(12) . . . . ?
O31 Li1 O34 C33 17.28(13) . . . . ?
C33 O34 C35 C36 -173.54(15) . . . . ?
Li1 O34 C35 C36 -48.47(18) . . . . ?
O34 C35 C36 O37 54.8(2) . . . . ?
C35 C36 O37 C38 89.67(18) . . . . ?
C35 C36 O37 Li1 -34.26(19) . . . . ?
N2 Li1 O37 C38 112.31(16) . . . . ?
O40 Li1 O37 C38 10.03(14) . . . . ?
O34 Li1 O37 C38 -120.34(12) . . . . ?
O31 Li1 O37 C38 -56.3(2) . . . . ?
N2 Li1 O37 C36 -121.18(15) . . . . ?
O40 Li1 O37 C36 136.54(12) . . . . ?
O34 Li1 O37 C36 6.17(14) . . . . ?
O31 Li1 O37 C36 70.2(2) . . . . ?
C36 O37 C38 C39 -159.65(15) . . . . ?
Li1 O37 C38 C39 -35.41(18) . . . . ?
O37 C38 C39 O40 54.8(2) . . . . ?
C38 C39 O40 C41 80.4(2) . . . . ?
C38 C39 O40 Li1 -45.20(19) . . . . ?
N2 Li1 O40 C41 142.07(14) . . . . ?
O34 Li1 O40 C41 -39.8(2) . . . . ?
O37 Li1 O40 C41 -108.54(13) . . . . ?
O31 Li1 O40 C41 24.14(15) . . . . ?
N2 Li1 O40 C39 -90.61(16) . . . . ?
O34 Li1 O40 C39 87.54(19) . . . . ?
O37 Li1 O40 C39 18.78(13) . . . . ?
O31 Li1 O40 C39 151.46(11) . . . . ?
C39 O40 C41 C42 -172.41(15) . . . . ?
Li1 O40 C41 C42 -49.4(2) . . . . ?
C32 O31 C42 C41 88.65(18) . . . . ?
Li1 O31 C42 C41 -34.15(18) . . . . ?
O40 C41 C42 O31 55.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.032

data_3
_database_code_depnum_ccdc_archive 'CCDC 814621'
#TrackingRef '- Jacobs et al cif file.cif'

_chemical_formula_structural     {(C6F5)2HBNH2}2Hf(C5H5)2.4(C4H8O)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H16 B2 F20 Hf N2, 4(C4 H8 O)'
_chemical_formula_sum            'C50 H48 B2 F20 Hf N2 O4'
_chemical_formula_weight         1321.01

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.4352(3)
_cell_length_b                   16.4726(3)
_cell_length_c                   23.8938(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.440(2)
_cell_angle_gamma                90.00
_cell_volume                     5200.46(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    43391
_cell_measurement_theta_min      3.1171
_cell_measurement_theta_max      32.2313

_exptl_crystal_description       'large blocks'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9494
_exptl_absorpt_correction_T_max  1.0483
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2009)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            107874
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         30.00
_reflns_number_total             15140
_reflns_number_gt                11611
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15140
_refine_ls_number_parameters     746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.272048(9) 0.851330(6) 0.502651(4) 0.01842(4) Uani 1 1 d . . .
C1 C 0.3600(2) 0.93213(18) 0.43883(13) 0.0321(7) Uani 1 1 d . . .
H1 H 0.4214 0.9557 0.4550 0.039 Uiso 1 1 calc R . .
C2 C 0.3469(2) 0.85368(18) 0.41444(11) 0.0288(6) Uani 1 1 d . . .
H2 H 0.3981 0.8168 0.4113 0.035 Uiso 1 1 calc R . .
C3 C 0.2435(3) 0.84171(19) 0.39599(11) 0.0324(7) Uani 1 1 d . . .
H3 H 0.2134 0.7954 0.3782 0.039 Uiso 1 1 calc R . .
C4 C 0.1923(2) 0.9123(2) 0.40908(13) 0.0360(8) Uani 1 1 d . . .
H4 H 0.1226 0.9201 0.4020 0.043 Uiso 1 1 calc R . .
C5 C 0.2644(3) 0.96796(19) 0.43439(14) 0.0364(7) Uani 1 1 d . . .
H5 H 0.2514 1.0200 0.4463 0.044 Uiso 1 1 calc R . .
C6 C 0.1730(2) 0.86915(17) 0.58120(11) 0.0254(6) Uani 1 1 d . . .
H6 H 0.1160 0.8374 0.5819 0.030 Uiso 1 1 calc R . .
C7 C 0.1743(2) 0.94454(18) 0.55409(12) 0.0288(6) Uani 1 1 d . . .
H7 H 0.1187 0.9708 0.5328 0.035 Uiso 1 1 calc R . .
C8 C 0.2748(3) 0.97361(18) 0.56490(13) 0.0337(7) Uani 1 1 d . . .
H8 H 0.2970 1.0229 0.5526 0.040 Uiso 1 1 calc R . .
C9 C 0.3353(3) 0.9150(2) 0.59749(13) 0.0366(8) Uani 1 1 d . . .
H9 H 0.4047 0.9187 0.6105 0.044 Uiso 1 1 calc R . .
C10 C 0.2729(2) 0.84986(19) 0.60711(11) 0.0310(6) Uani 1 1 d . . .
H10 H 0.2938 0.8025 0.6270 0.037 Uiso 1 1 calc R . .
N11 N 0.13517(18) 0.76739(14) 0.48167(11) 0.0213(5) Uani 1 1 d . . .
B12 B 0.0234(2) 0.80144(19) 0.46186(12) 0.0212(6) Uani 1 1 d . . .
F22 F -0.12548(14) 0.89567(11) 0.38743(8) 0.0376(4) Uani 1 1 d . . .
F23 F -0.2183(2) 0.85923(17) 0.28167(10) 0.0730(8) Uani 1 1 d . . .
F24 F -0.1663(2) 0.7235(2) 0.22909(9) 0.0847(9) Uani 1 1 d . . .
F25 F -0.0221(2) 0.62230(17) 0.28494(10) 0.0710(8) Uani 1 1 d . . .
F26 F 0.06933(16) 0.65446(11) 0.39078(9) 0.0473(5) Uani 1 1 d . . .
F32 F -0.08259(15) 0.90012(10) 0.53826(8) 0.0386(4) Uani 1 1 d . . .
F33 F -0.20033(18) 0.84370(13) 0.60806(9) 0.0562(6) Uani 1 1 d . . .
F34 F -0.24016(17) 0.68235(15) 0.61334(10) 0.0618(6) Uani 1 1 d . . .
F35 F -0.15677(18) 0.57646(12) 0.54681(10) 0.0594(6) Uani 1 1 d . . .
F36 F -0.03489(16) 0.63053(11) 0.47778(8) 0.0413(5) Uani 1 1 d . . .
N41 N 0.34166(18) 0.72730(14) 0.51791(10) 0.0201(4) Uani 1 1 d . . .
B42 B 0.4470(2) 0.76484(19) 0.53782(13) 0.0211(6) Uani 1 1 d . . .
F52 F 0.49271(14) 0.59896(10) 0.51159(8) 0.0350(4) Uani 1 1 d . . .
F53 F 0.62423(16) 0.54796(11) 0.44692(9) 0.0475(5) Uani 1 1 d . . .
F54 F 0.73766(16) 0.65799(13) 0.40013(9) 0.0492(5) Uani 1 1 d . . .
F55 F 0.71444(14) 0.81969(12) 0.41867(9) 0.0426(5) Uani 1 1 d . . .
F56 F 0.58344(13) 0.87174(10) 0.48199(8) 0.0324(4) Uani 1 1 d . . .
F62 F 0.41383(16) 0.62701(12) 0.61635(8) 0.0434(5) Uani 1 1 d . . .
F63 F 0.5120(2) 0.60944(16) 0.72310(9) 0.0650(7) Uani 1 1 d . . .
F64 F 0.64852(19) 0.72310(18) 0.77198(8) 0.0731(8) Uani 1 1 d . . .
F65 F 0.68643(17) 0.85627(15) 0.71079(9) 0.0615(7) Uani 1 1 d . . .
F66 F 0.58799(14) 0.87563(12) 0.60331(8) 0.0389(4) Uani 1 1 d . . .
C21 C -0.0239(2) 0.77677(17) 0.39573(11) 0.0239(6) Uani 1 1 d . . .
C22 C -0.0972(2) 0.8266(2) 0.36415(12) 0.0302(6) Uani 1 1 d . . .
C23 C -0.1462(3) 0.8095(3) 0.30936(14) 0.0446(9) Uani 1 1 d . . .
C24 C -0.1205(3) 0.7410(3) 0.28324(14) 0.0513(10) Uani 1 1 d . . .
C25 C -0.0485(3) 0.6897(3) 0.31117(15) 0.0460(9) Uani 1 1 d . . .
C26 C -0.0019(2) 0.7083(2) 0.36619(13) 0.0330(7) Uani 1 1 d . . .
C31 C -0.05140(19) 0.76750(16) 0.50447(11) 0.0220(5) Uani 1 1 d . . .
C32 C -0.0979(2) 0.81808(18) 0.53859(12) 0.0263(6) Uani 1 1 d . . .
C33 C -0.1598(2) 0.7915(2) 0.57519(13) 0.0356(7) Uani 1 1 d . . .
C34 C -0.1793(2) 0.7098(2) 0.57825(14) 0.0391(8) Uani 1 1 d . . .
C35 C -0.1374(3) 0.6571(2) 0.54500(15) 0.0382(8) Uani 1 1 d . . .
C36 C -0.0747(2) 0.68600(18) 0.50966(13) 0.0295(6) Uani 1 1 d . . .
C51 C 0.52886(19) 0.73780(16) 0.49859(10) 0.0201(5) Uani 1 1 d . . .
C52 C 0.5452(2) 0.65607(17) 0.48828(12) 0.0249(6) Uani 1 1 d . . .
C53 C 0.6133(2) 0.62826(17) 0.45559(13) 0.0296(6) Uani 1 1 d . . .
C54 C 0.6703(2) 0.6837(2) 0.43169(13) 0.0321(7) Uani 1 1 d . . .
C55 C 0.6588(2) 0.76553(18) 0.44130(12) 0.0275(6) Uani 1 1 d . . .
C56 C 0.5903(2) 0.79012(17) 0.47429(12) 0.0239(6) Uani 1 1 d . . .
C61 C 0.4963(2) 0.75291(18) 0.60469(11) 0.0258(6) Uani 1 1 d . . .
C62 C 0.4810(2) 0.6863(2) 0.63784(13) 0.0325(7) Uani 1 1 d . . .
C63 C 0.5312(3) 0.6754(2) 0.69346(14) 0.0442(9) Uani 1 1 d . . .
C64 C 0.6000(3) 0.7322(3) 0.71777(13) 0.0484(10) Uani 1 1 d . . .
C65 C 0.6185(3) 0.7998(2) 0.68713(13) 0.0427(9) Uani 1 1 d . . .
C66 C 0.5669(2) 0.8085(2) 0.63183(12) 0.0318(7) Uani 1 1 d . . .
O71 O 0.17019(19) 0.64960(13) 0.58196(9) 0.0379(5) Uani 1 1 d . A .
C72 C 0.1699(3) 0.5644(2) 0.56691(16) 0.0462(9) Uani 1 1 d . . .
H72A H 0.2385 0.5435 0.5720 0.055 Uiso 0.64(2) 1 calc PR A 1
H72B H 0.1376 0.5564 0.5276 0.055 Uiso 0.64(2) 1 calc PR A 1
H72C H 0.1098 0.5516 0.5392 0.055 Uiso 0.36(2) 1 d PR A 2
H72D H 0.2288 0.5517 0.5503 0.055 Uiso 0.36(2) 1 d PR A 2
C73A C 0.1105(11) 0.5220(5) 0.6069(4) 0.048(2) Uani 0.64(2) 1 d P A 1
H73A H 0.0406 0.5139 0.5885 0.057 Uiso 0.64(2) 1 calc PR A 1
H73B H 0.1403 0.4698 0.6188 0.057 Uiso 0.64(2) 1 calc PR A 1
C73B C 0.167(2) 0.5175(8) 0.6188(8) 0.053(4) Uani 0.36(2) 1 d P A 2
H73C H 0.2341 0.5029 0.6380 0.064 Uiso 0.36(2) 1 calc PR A 2
H73D H 0.1267 0.4685 0.6103 0.064 Uiso 0.36(2) 1 calc PR A 2
C74 C 0.1164(5) 0.5761(3) 0.6548(2) 0.0911(19) Uani 1 1 d . . .
H74A H 0.1670 0.5569 0.6863 0.109 Uiso 0.64(2) 1 calc PR A 1
H74B H 0.0517 0.5784 0.6673 0.109 Uiso 0.64(2) 1 calc PR A 1
H74C H 0.1439 0.5695 0.6950 0.109 Uiso 0.36(2) 1 d PR A 2
H74D H 0.0440 0.5671 0.6492 0.109 Uiso 0.36(2) 1 d PR A 2
C75 C 0.1439(4) 0.6563(2) 0.63700(16) 0.0638(13) Uani 1 1 d . A .
H75A H 0.0874 0.6934 0.6357 0.077 Uiso 1 1 calc R . .
H75B H 0.2008 0.6774 0.6639 0.077 Uiso 1 1 calc R . .
O76 O 0.3191(2) 0.63963(12) 0.40651(9) 0.0393(5) Uani 1 1 d . . .
C77 C 0.3538(4) 0.6481(2) 0.35380(15) 0.0531(10) Uani 1 1 d . . .
H77A H 0.4164 0.6789 0.3594 0.064 Uiso 1 1 calc R . .
H77B H 0.3037 0.6770 0.3266 0.064 Uiso 1 1 calc R . .
C78 C 0.3705(4) 0.5658(3) 0.33184(19) 0.0727(14) Uani 1 1 d . . .
H78A H 0.4389 0.5606 0.3245 0.087 Uiso 1 1 calc R . .
H78B H 0.3233 0.5551 0.2968 0.087 Uiso 1 1 calc R . .
C79 C 0.3534(4) 0.5084(2) 0.37780(18) 0.0587(11) Uani 1 1 d . . .
H79A H 0.3179 0.4601 0.3617 0.070 Uiso 1 1 calc R . .
H79B H 0.4171 0.4924 0.4012 0.070 Uiso 1 1 calc R . .
C80 C 0.2905(3) 0.5559(2) 0.41159(16) 0.0474(9) Uani 1 1 d . . .
H80A H 0.2191 0.5484 0.3965 0.057 Uiso 1 1 calc R . .
H80B H 0.3040 0.5389 0.4511 0.057 Uiso 1 1 calc R . .
O81 O 0.0824(8) 0.8302(5) 0.7552(4) 0.236(4) Uani 1 1 d . . .
C82 C 0.1413(7) 0.9070(5) 0.7623(4) 0.141(3) Uani 1 1 d . . .
H82A H 0.1304 0.9349 0.7964 0.169 Uiso 1 1 calc R . .
H82B H 0.2130 0.8953 0.7660 0.169 Uiso 1 1 calc R . .
C83 C 0.1105(10) 0.9543(5) 0.7161(4) 0.175(5) Uani 1 1 d . . .
H83A H 0.1608 0.9544 0.6916 0.210 Uiso 1 1 calc R . .
H83B H 0.1002 1.0097 0.7275 0.210 Uiso 1 1 calc R . .
C84 C 0.0200(7) 0.9211(7) 0.6876(3) 0.142(4) Uani 1 1 d . . .
H84A H -0.0356 0.9384 0.7057 0.170 Uiso 1 1 calc R . .
H84B H 0.0066 0.9392 0.6484 0.170 Uiso 1 1 calc R . .
C85 C 0.0287(5) 0.8381(5) 0.6898(4) 0.127(3) Uani 1 1 d . . .
H85A H 0.0710 0.8177 0.6641 0.153 Uiso 1 1 calc R . .
H85B H -0.0367 0.8114 0.6822 0.153 Uiso 1 1 calc R . .
O86 O 0.5949(9) 1.1654(6) 0.7432(4) 0.250(5) Uani 1 1 d . . .
C87 C 0.5270(4) 1.1741(3) 0.6926(2) 0.0670(13) Uani 1 1 d . . .
H87A H 0.5622 1.1883 0.6619 0.080 Uiso 1 1 calc R . .
H87B H 0.4781 1.2163 0.6960 0.080 Uiso 1 1 calc R . .
C88 C 0.4793(4) 1.0995(4) 0.6822(2) 0.0830(16) Uani 1 1 d . . .
H88A H 0.4590 1.0912 0.6416 0.100 Uiso 1 1 calc R . .
H88B H 0.4191 1.0981 0.6993 0.100 Uiso 1 1 calc R . .
C89 C 0.5478(6) 1.0369(3) 0.7061(2) 0.110(2) Uani 1 1 d . . .
H89A H 0.5790 1.0115 0.6770 0.132 Uiso 1 1 calc R . .
H89B H 0.5132 0.9957 0.7243 0.132 Uiso 1 1 calc R . .
C90 C 0.6257(7) 1.0805(7) 0.7491(4) 0.156(4) Uani 1 1 d . . .
H90A H 0.6249 1.0609 0.7873 0.188 Uiso 1 1 calc R . .
H90B H 0.6931 1.0732 0.7406 0.188 Uiso 1 1 calc R . .
H11A H 0.130(3) 0.742(2) 0.5092(16) 0.050(12) Uiso 1 1 d . . .
H11B H 0.149(2) 0.7356(17) 0.4565(12) 0.016(7) Uiso 1 1 d . . .
H12 H 0.020(2) 0.8701(17) 0.4622(12) 0.026(8) Uiso 1 1 d . . .
H41A H 0.340(3) 0.7009(19) 0.4868(14) 0.035(9) Uiso 1 1 d . . .
H41B H 0.321(2) 0.7000(17) 0.5401(12) 0.016(7) Uiso 1 1 d . . .
H42 H 0.428(2) 0.8389(16) 0.5288(12) 0.022(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hf1 0.01875(5) 0.01710(5) 0.01929(5) 0.00046(5) 0.00314(3) 0.00033(5)
C1 0.0317(17) 0.0300(16) 0.0358(16) 0.0093(12) 0.0091(13) -0.0034(13)
C2 0.0339(16) 0.0330(15) 0.0215(12) 0.0061(12) 0.0104(11) 0.0035(14)
C3 0.0369(17) 0.0407(18) 0.0177(12) 0.0061(12) 0.0005(11) -0.0103(14)
C4 0.0217(15) 0.054(2) 0.0314(15) 0.0240(14) 0.0032(12) 0.0063(14)
C5 0.043(2) 0.0288(16) 0.0405(17) 0.0155(13) 0.0169(15) 0.0083(14)
C6 0.0239(14) 0.0325(15) 0.0213(12) -0.0082(11) 0.0085(11) -0.0011(11)
C7 0.0268(15) 0.0301(15) 0.0292(14) -0.0104(12) 0.0042(11) 0.0060(13)
C8 0.0380(19) 0.0241(15) 0.0406(17) -0.0130(13) 0.0113(14) -0.0047(13)
C9 0.0315(17) 0.0445(19) 0.0325(16) -0.0222(14) 0.0021(13) 0.0015(15)
C10 0.0372(17) 0.0380(16) 0.0168(12) -0.0056(12) 0.0024(11) 0.0085(15)
N11 0.0173(11) 0.0222(12) 0.0243(12) -0.0018(10) 0.0032(9) -0.0015(9)
B12 0.0197(15) 0.0231(15) 0.0200(13) -0.0015(11) 0.0016(11) -0.0024(12)
F22 0.0321(10) 0.0387(11) 0.0409(10) 0.0092(8) 0.0039(8) 0.0074(8)
F23 0.0589(16) 0.108(2) 0.0423(12) 0.0196(13) -0.0179(11) 0.0165(14)
F24 0.0775(18) 0.146(3) 0.0241(11) -0.0208(14) -0.0094(11) -0.0113(18)
F25 0.0726(18) 0.0860(17) 0.0559(14) -0.0482(13) 0.0156(13) -0.0083(14)
F26 0.0412(12) 0.0431(12) 0.0547(12) -0.0222(9) 0.0005(9) 0.0080(9)
F32 0.0486(12) 0.0282(9) 0.0447(11) 0.0054(8) 0.0230(9) 0.0112(8)
F33 0.0558(14) 0.0621(14) 0.0623(14) 0.0178(11) 0.0416(12) 0.0277(11)
F34 0.0496(14) 0.0700(15) 0.0759(16) 0.0282(13) 0.0383(12) 0.0017(12)
F35 0.0614(15) 0.0373(12) 0.0834(16) 0.0080(11) 0.0240(13) -0.0207(10)
F36 0.0490(13) 0.0281(9) 0.0484(11) -0.0105(8) 0.0134(9) -0.0082(8)
N41 0.0213(12) 0.0194(11) 0.0202(11) 0.0027(9) 0.0055(9) -0.0004(9)
B42 0.0162(14) 0.0235(15) 0.0233(14) 0.0022(11) 0.0027(11) 0.0020(12)
F52 0.0347(10) 0.0233(9) 0.0485(11) 0.0092(8) 0.0116(8) 0.0040(8)
F53 0.0457(12) 0.0287(10) 0.0709(14) -0.0100(9) 0.0182(10) 0.0115(9)
F54 0.0366(11) 0.0594(14) 0.0575(13) -0.0146(10) 0.0250(10) 0.0079(10)
F55 0.0299(10) 0.0467(11) 0.0574(12) 0.0043(9) 0.0247(9) -0.0053(9)
F56 0.0296(10) 0.0231(8) 0.0479(11) -0.0028(7) 0.0160(8) -0.0037(7)
F62 0.0501(13) 0.0384(10) 0.0410(11) 0.0170(8) 0.0062(9) -0.0002(9)
F63 0.0812(18) 0.0754(16) 0.0390(12) 0.0316(11) 0.0125(11) 0.0210(14)
F64 0.0610(16) 0.129(2) 0.0237(10) 0.0054(12) -0.0083(10) 0.0259(16)
F65 0.0380(12) 0.099(2) 0.0406(11) -0.0222(12) -0.0112(9) -0.0053(12)
F66 0.0299(10) 0.0441(10) 0.0408(10) -0.0056(8) 0.0011(8) -0.0087(8)
C21 0.0178(13) 0.0313(15) 0.0225(13) -0.0022(11) 0.0033(10) -0.0056(11)
C22 0.0248(15) 0.0434(17) 0.0227(13) 0.0045(12) 0.0053(11) -0.0044(13)
C23 0.0317(18) 0.073(3) 0.0267(16) 0.0073(16) -0.0017(14) -0.0007(18)
C24 0.041(2) 0.088(3) 0.0234(16) -0.0086(18) -0.0001(14) -0.013(2)
C25 0.039(2) 0.066(3) 0.0353(18) -0.0248(17) 0.0125(15) -0.0102(18)
C26 0.0258(16) 0.0442(18) 0.0286(15) -0.0105(13) 0.0038(12) -0.0048(14)
C31 0.0139(12) 0.0263(14) 0.0241(13) -0.0004(10) -0.0012(10) -0.0015(10)
C32 0.0219(14) 0.0287(14) 0.0288(14) 0.0081(12) 0.0057(11) 0.0061(12)
C33 0.0272(16) 0.0436(18) 0.0386(17) 0.0112(14) 0.0127(13) 0.0151(14)
C34 0.0216(15) 0.053(2) 0.0445(19) 0.0169(16) 0.0106(14) -0.0030(15)
C35 0.0318(17) 0.0345(18) 0.0474(19) 0.0093(15) 0.0049(14) -0.0104(14)
C36 0.0238(15) 0.0301(16) 0.0329(15) -0.0014(12) 0.0006(12) -0.0036(12)
C51 0.0145(12) 0.0244(13) 0.0200(12) 0.0016(10) -0.0004(9) 0.0050(10)
C52 0.0217(13) 0.0237(14) 0.0282(13) 0.0029(11) 0.0019(11) 0.0030(11)
C53 0.0254(15) 0.0239(14) 0.0386(16) -0.0054(12) 0.0033(13) 0.0078(11)
C54 0.0204(14) 0.0442(18) 0.0327(16) -0.0063(13) 0.0072(12) 0.0094(13)
C55 0.0185(14) 0.0340(16) 0.0310(15) 0.0011(12) 0.0072(11) -0.0020(12)
C56 0.0195(13) 0.0229(13) 0.0283(14) 0.0002(11) 0.0015(11) 0.0027(11)
C61 0.0204(14) 0.0336(15) 0.0232(13) 0.0008(11) 0.0036(11) 0.0093(12)
C62 0.0282(16) 0.0405(18) 0.0287(15) 0.0054(13) 0.0050(12) 0.0094(14)
C63 0.045(2) 0.058(2) 0.0297(16) 0.0141(15) 0.0089(15) 0.0197(18)
C64 0.037(2) 0.084(3) 0.0212(15) 0.0020(17) -0.0040(14) 0.022(2)
C65 0.0270(17) 0.071(3) 0.0268(15) -0.0118(16) -0.0026(13) 0.0096(17)
C66 0.0209(14) 0.0465(19) 0.0281(15) -0.0045(13) 0.0042(12) 0.0057(13)
O71 0.0487(15) 0.0308(11) 0.0355(11) 0.0040(10) 0.0109(10) 0.0030(10)
C72 0.053(2) 0.0366(19) 0.051(2) -0.0067(16) 0.0138(17) 0.0094(17)
C73A 0.056(6) 0.028(3) 0.060(4) -0.002(3) 0.013(4) -0.004(4)
C73B 0.056(11) 0.028(5) 0.079(10) 0.013(6) 0.021(9) 0.006(7)
C74 0.162(6) 0.060(3) 0.062(3) -0.002(2) 0.050(3) -0.030(3)
C75 0.119(4) 0.039(2) 0.0380(19) -0.0066(16) 0.027(2) -0.011(2)
O76 0.0552(16) 0.0281(12) 0.0355(12) -0.0031(9) 0.0104(11) -0.0093(10)
C77 0.086(3) 0.0367(19) 0.0381(18) 0.0061(16) 0.0160(19) 0.000(2)
C78 0.114(4) 0.051(3) 0.062(3) -0.010(2) 0.040(3) -0.003(3)
C79 0.075(3) 0.035(2) 0.065(3) 0.0002(18) 0.008(2) 0.003(2)
C80 0.055(2) 0.0316(18) 0.058(2) 0.0004(16) 0.0146(18) -0.0115(17)
O81 0.273(10) 0.164(7) 0.274(11) 0.060(7) 0.058(9) -0.019(7)
C82 0.178(9) 0.116(6) 0.129(7) 0.017(6) 0.032(6) -0.003(6)
C83 0.336(16) 0.098(6) 0.126(7) 0.021(6) 0.136(9) 0.048(9)
C84 0.124(7) 0.215(12) 0.084(5) -0.033(6) 0.009(5) 0.032(7)
C85 0.068(4) 0.091(5) 0.205(9) -0.071(5) -0.023(5) 0.011(4)
O86 0.303(12) 0.197(8) 0.230(10) 0.009(7) -0.003(9) -0.081(8)
C87 0.105(4) 0.044(2) 0.060(3) -0.004(2) 0.033(3) 0.003(3)
C88 0.073(4) 0.107(5) 0.071(3) 0.014(3) 0.018(3) -0.013(3)
C89 0.199(8) 0.063(4) 0.070(4) 0.016(3) 0.031(4) -0.005(4)
C90 0.144(8) 0.189(9) 0.115(6) -0.008(6) -0.036(5) 0.070(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 N41 2.249(2) . ?
Hf1 N11 2.283(2) . ?
Hf1 C1 2.479(3) . ?
Hf1 C7 2.486(3) . ?
Hf1 C10 2.494(3) . ?
Hf1 C2 2.495(3) . ?
Hf1 C8 2.500(3) . ?
Hf1 C9 2.502(3) . ?
Hf1 C6 2.507(3) . ?
Hf1 C4 2.507(3) . ?
Hf1 C5 2.510(3) . ?
Hf1 C3 2.513(3) . ?
Hf1 H42 2.09(3) . ?
C1 C5 1.400(4) . ?
C1 C2 1.415(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.402(4) . ?
C6 C10 1.409(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N11 B12 1.592(4) . ?
N11 H11A 0.79(4) . ?
N11 H11B 0.84(3) . ?
B12 C21 1.644(4) . ?
B12 C31 1.652(4) . ?
B12 H12 1.13(3) . ?
F22 C22 1.350(4) . ?
F23 C23 1.347(4) . ?
F24 C24 1.359(4) . ?
F25 C25 1.354(4) . ?
F26 C26 1.357(4) . ?
F32 C32 1.367(3) . ?
F33 C33 1.345(4) . ?
F34 C34 1.351(4) . ?
F35 C35 1.356(3) . ?
F36 C36 1.360(4) . ?
N41 B42 1.538(4) . ?
N41 H41A 0.86(3) . ?
N41 H41B 0.78(3) . ?
B42 C61 1.627(4) . ?
B42 C51 1.631(4) . ?
B42 H42 1.26(3) . ?
F52 C52 1.354(3) . ?
F53 C53 1.351(3) . ?
F54 C54 1.347(3) . ?
F55 C55 1.339(3) . ?
F56 C56 1.362(3) . ?
F62 C62 1.365(4) . ?
F63 C63 1.347(4) . ?
F64 C64 1.349(4) . ?
F65 C65 1.354(4) . ?
F66 C66 1.355(4) . ?
C21 C26 1.391(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.364(6) . ?
C24 C25 1.364(6) . ?
C25 C26 1.384(4) . ?
C31 C36 1.389(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.376(5) . ?
C34 C35 1.365(5) . ?
C35 C36 1.381(4) . ?
C51 C56 1.391(4) . ?
C51 C52 1.393(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.380(5) . ?
C54 C55 1.381(4) . ?
C55 C56 1.377(4) . ?
C61 C62 1.390(4) . ?
C61 C66 1.392(4) . ?
C62 C63 1.389(4) . ?
C63 C64 1.369(6) . ?
C64 C65 1.379(6) . ?
C65 C66 1.384(4) . ?
O71 C75 1.427(4) . ?
O71 C72 1.449(4) . ?
C72 C73B 1.469(15) . ?
C72 C73A 1.521(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C72 H72D 0.9700 . ?
C73A C74 1.442(9) . ?
C73A H73A 0.9700 . ?
C73A H73B 0.9700 . ?
C73B C74 1.528(16) . ?
C73B H73C 0.9700 . ?
C73B H73D 0.9700 . ?
C74 C75 1.456(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C74 H74D 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
O76 C77 1.426(4) . ?
O76 C80 1.443(4) . ?
C77 C78 1.486(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.498(6) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.492(5) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
O81 C82 1.485(11) . ?
O81 C85 1.602(11) . ?
C82 C83 1.353(10) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.393(13) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.371(11) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
O86 C87 1.384(11) . ?
O86 C90 1.458(11) . ?
C87 C88 1.388(7) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C89 1.430(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.509(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?

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
N41 Hf1 N11 77.30(8) . . ?
N41 Hf1 C1 110.90(10) . . ?
N11 Hf1 C1 130.16(10) . . ?
N41 Hf1 C7 136.26(10) . . ?
N11 Hf1 C7 90.34(9) . . ?
C1 Hf1 C7 109.03(10) . . ?
N41 Hf1 C10 84.41(9) . . ?
N11 Hf1 C10 94.09(10) . . ?
C1 Hf1 C10 134.79(11) . . ?
C7 Hf1 C10 54.42(10) . . ?
N41 Hf1 C2 86.07(9) . . ?
N11 Hf1 C2 104.83(10) . . ?
C1 Hf1 C2 33.06(10) . . ?
C7 Hf1 C2 137.59(10) . . ?
C10 Hf1 C2 156.37(11) . . ?
N41 Hf1 C8 132.42(10) . . ?
N11 Hf1 C8 122.90(10) . . ?
C1 Hf1 C8 88.63(11) . . ?
C7 Hf1 C8 32.90(10) . . ?
C10 Hf1 C8 54.24(10) . . ?
C2 Hf1 C8 121.69(10) . . ?
N41 Hf1 C9 99.85(10) . . ?
N11 Hf1 C9 125.52(10) . . ?
C1 Hf1 C9 102.14(11) . . ?
C7 Hf1 C9 54.30(10) . . ?
C10 Hf1 C9 32.71(11) . . ?
C2 Hf1 C9 129.47(11) . . ?
C8 Hf1 C9 32.58(10) . . ?
N41 Hf1 C6 104.28(9) . . ?
N11 Hf1 C6 73.71(9) . . ?
C1 Hf1 C6 140.76(9) . . ?
C7 Hf1 C6 32.62(9) . . ?
C10 Hf1 C6 32.73(10) . . ?
C2 Hf1 C6 168.71(10) . . ?
C8 Hf1 C6 54.05(10) . . ?
C9 Hf1 C6 54.01(10) . . ?
N41 Hf1 C4 127.33(10) . . ?
N11 Hf1 C4 81.37(10) . . ?
C1 Hf1 C4 53.89(10) . . ?
C7 Hf1 C4 90.85(11) . . ?
C10 Hf1 C4 145.09(11) . . ?
C2 Hf1 C4 54.06(10) . . ?
C8 Hf1 C4 99.53(11) . . ?
C9 Hf1 C4 131.27(12) . . ?
C6 Hf1 C4 114.94(10) . . ?
N41 Hf1 C5 140.12(10) . . ?
N11 Hf1 C5 112.62(10) . . ?
C1 Hf1 C5 32.57(10) . . ?
C7 Hf1 C5 83.43(11) . . ?
C10 Hf1 C5 130.54(11) . . ?
C2 Hf1 C5 54.15(10) . . ?
C8 Hf1 C5 76.38(11) . . ?
C9 Hf1 C5 103.57(11) . . ?
C6 Hf1 C5 115.61(10) . . ?
C4 Hf1 C5 32.16(11) . . ?
N41 Hf1 C3 95.14(10) . . ?
N11 Hf1 C3 76.72(10) . . ?
C1 Hf1 C3 53.99(10) . . ?
C7 Hf1 C3 122.91(10) . . ?
C10 Hf1 C3 170.64(10) . . ?
C2 Hf1 C3 32.31(10) . . ?
C8 Hf1 C3 129.60(11) . . ?
C9 Hf1 C3 155.42(11) . . ?
C6 Hf1 C3 139.69(10) . . ?
C4 Hf1 C3 32.74(11) . . ?
C5 Hf1 C3 53.73(11) . . ?
N41 Hf1 H42 59.8(7) . . ?
N11 Hf1 H42 137.1(7) . . ?
C1 Hf1 H42 70.8(8) . . ?
C7 Hf1 H42 120.4(8) . . ?
C10 Hf1 H42 83.0(8) . . ?
C2 Hf1 H42 73.6(8) . . ?
C8 Hf1 H42 89.7(8) . . ?
C9 Hf1 H42 67.2(8) . . ?
C6 Hf1 H42 115.4(8) . . ?
C4 Hf1 H42 123.3(8) . . ?
C5 Hf1 H42 100.9(8) . . ?
C3 Hf1 H42 104.9(8) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 Hf1 74.93(17) . . ?
C2 C1 Hf1 74.08(16) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Hf1 C1 H1 117.1 . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 Hf1 74.53(16) . . ?
C1 C2 Hf1 72.86(16) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Hf1 C2 H2 118.4 . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 Hf1 73.15(15) . . ?
C4 C3 Hf1 73.43(16) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Hf1 C3 H3 119.3 . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 Hf1 74.03(17) . . ?
C3 C4 Hf1 73.83(16) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Hf1 C4 H4 118.1 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Hf1 73.80(17) . . ?
C1 C5 Hf1 72.50(16) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Hf1 C5 H5 119.6 . . ?
C7 C6 C10 108.2(3) . . ?
C7 C6 Hf1 72.85(16) . . ?
C10 C6 Hf1 73.12(15) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Hf1 C6 H6 119.9 . . ?
C6 C7 C8 107.9(3) . . ?
C6 C7 Hf1 74.54(16) . . ?
C8 C7 Hf1 74.11(16) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Hf1 C7 H7 117.3 . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 Hf1 73.79(16) . . ?
C7 C8 Hf1 72.99(16) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Hf1 C8 H8 119.1 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Hf1 73.63(17) . . ?
C10 C9 Hf1 73.32(16) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Hf1 C9 H9 119.0 . . ?
C9 C10 C6 107.7(3) . . ?
C9 C10 Hf1 73.97(17) . . ?
C6 C10 Hf1 74.15(15) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Hf1 C10 H10 117.8 . . ?
B12 N11 Hf1 122.05(17) . . ?
B12 N11 H11A 102(3) . . ?
Hf1 N11 H11A 109(3) . . ?
B12 N11 H11B 108.9(19) . . ?
Hf1 N11 H11B 105(2) . . ?
H11A N11 H11B 109(3) . . ?
N11 B12 C21 112.2(2) . . ?
N11 B12 C31 110.1(2) . . ?
C21 B12 C31 109.6(2) . . ?
N11 B12 H12 113.0(16) . . ?
C21 B12 H12 104.1(15) . . ?
C31 B12 H12 107.4(15) . . ?
B42 N41 Hf1 90.98(15) . . ?
B42 N41 H41A 110(2) . . ?
Hf1 N41 H41A 112(2) . . ?
B42 N41 H41B 116(2) . . ?
Hf1 N41 H41B 117(2) . . ?
H41A N41 H41B 110(3) . . ?
N41 B42 C61 116.3(2) . . ?
N41 B42 C51 113.0(2) . . ?
C61 B42 C51 109.5(2) . . ?
N41 B42 H42 101.2(14) . . ?
C61 B42 H42 108.6(13) . . ?
C51 B42 H42 107.5(14) . . ?
C26 C21 C22 113.4(3) . . ?
C26 C21 B12 127.4(3) . . ?
C22 C21 B12 119.1(2) . . ?
F22 C22 C23 116.1(3) . . ?
F22 C22 C21 119.8(2) . . ?
C23 C22 C21 124.1(3) . . ?
F23 C23 C24 119.8(3) . . ?
F23 C23 C22 121.2(4) . . ?
C24 C23 C22 119.0(3) . . ?
F24 C24 C23 120.2(4) . . ?
F24 C24 C25 119.5(4) . . ?
C23 C24 C25 120.3(3) . . ?
F25 C25 C24 120.3(3) . . ?
F25 C25 C26 120.6(4) . . ?
C24 C25 C26 119.1(3) . . ?
F26 C26 C25 115.4(3) . . ?
F26 C26 C21 120.5(3) . . ?
C25 C26 C21 124.1(3) . . ?
C36 C31 C32 113.2(3) . . ?
C36 C31 B12 123.7(2) . . ?
C32 C31 B12 123.1(2) . . ?
F32 C32 C33 115.2(3) . . ?
F32 C32 C31 120.3(2) . . ?
C33 C32 C31 124.5(3) . . ?
F33 C33 C34 119.6(3) . . ?
F33 C33 C32 121.3(3) . . ?
C34 C33 C32 119.1(3) . . ?
F34 C34 C35 120.6(3) . . ?
F34 C34 C33 120.2(3) . . ?
C35 C34 C33 119.2(3) . . ?
F35 C35 C34 120.2(3) . . ?
F35 C35 C36 119.9(3) . . ?
C34 C35 C36 119.9(3) . . ?
F36 C36 C35 117.2(3) . . ?
F36 C36 C31 118.8(3) . . ?
C35 C36 C31 124.1(3) . . ?
C56 C51 C52 113.6(2) . . ?
C56 C51 B42 125.7(2) . . ?
C52 C51 B42 120.6(2) . . ?
F52 C52 C53 116.7(2) . . ?
F52 C52 C51 119.2(2) . . ?
C53 C52 C51 124.1(3) . . ?
F53 C53 C54 120.0(3) . . ?
F53 C53 C52 120.8(3) . . ?
C54 C53 C52 119.2(3) . . ?
F54 C54 C53 120.2(3) . . ?
F54 C54 C55 120.4(3) . . ?
C53 C54 C55 119.3(3) . . ?
F55 C55 C56 121.0(3) . . ?
F55 C55 C54 119.7(3) . . ?
C56 C55 C54 119.3(3) . . ?
F56 C56 C55 115.9(2) . . ?
F56 C56 C51 119.7(2) . . ?
C55 C56 C51 124.4(3) . . ?
C62 C61 C66 114.4(3) . . ?
C62 C61 B42 125.4(3) . . ?
C66 C61 B42 120.0(3) . . ?
F62 C62 C63 116.1(3) . . ?
F62 C62 C61 120.4(3) . . ?
C63 C62 C61 123.5(3) . . ?
F63 C63 C64 120.5(3) . . ?
F63 C63 C62 120.1(4) . . ?
C64 C63 C62 119.4(3) . . ?
F64 C64 C63 120.2(4) . . ?
F64 C64 C65 119.9(4) . . ?
C63 C64 C65 120.0(3) . . ?
F65 C65 C64 120.4(3) . . ?
F65 C65 C66 120.7(3) . . ?
C64 C65 C66 119.0(3) . . ?
F66 C66 C65 116.8(3) . . ?
F66 C66 C61 119.3(3) . . ?
C65 C66 C61 123.9(3) . . ?
C75 O71 C72 108.3(3) . . ?
O71 C72 C73B 107.4(6) . . ?
O71 C72 C73A 105.5(4) . . ?
O71 C72 H72A 110.6 . . ?
C73B C72 H72A 83.1 . . ?
C73A C72 H72A 110.6 . . ?
O71 C72 H72B 110.6 . . ?
C73B C72 H72B 132.1 . . ?
C73A C72 H72B 110.6 . . ?
H72A C72 H72B 108.8 . . ?
O71 C72 H72C 110.1 . . ?
C73B C72 H72C 108.3 . . ?
C73A C72 H72C 82.1 . . ?
H72A C72 H72C 131.5 . . ?
O71 C72 H72D 110.2 . . ?
C73B C72 H72D 112.5 . . ?
C73A C72 H72D 135.9 . . ?
H72B C72 H72D 80.2 . . ?
H72C C72 H72D 108.3 . . ?
C74 C73A C72 104.8(5) . . ?
C74 C73A H73A 110.8 . . ?
C72 C73A H73A 110.8 . . ?
C74 C73A H73B 110.8 . . ?
C72 C73A H73B 110.8 . . ?
H73A C73A H73B 108.9 . . ?
C72 C73B C74 103.1(9) . . ?
C72 C73B H73C 111.1 . . ?
C74 C73B H73C 111.1 . . ?
C72 C73B H73D 111.1 . . ?
C74 C73B H73D 111.1 . . ?
H73C C73B H73D 109.1 . . ?
C73A C74 C75 108.0(4) . . ?
C75 C74 C73B 104.3(7) . . ?
C73A C74 H74A 110.1 . . ?
C75 C74 H74A 110.1 . . ?
C73B C74 H74A 84.9 . . ?
C73A C74 H74B 110.1 . . ?
C75 C74 H74B 110.1 . . ?
C73B C74 H74B 135.1 . . ?
H74A C74 H74B 108.4 . . ?
C73A C74 H74C 132.3 . . ?
C75 C74 H74C 108.7 . . ?
C73B C74 H74C 111.0 . . ?
H74B C74 H74C 84.4 . . ?
C73A C74 H74D 83.3 . . ?
C75 C74 H74D 113.6 . . ?
C73B C74 H74D 111.0 . . ?
H74A C74 H74D 127.0 . . ?
H74C C74 H74D 108.3 . . ?
O71 C75 C74 108.5(3) . . ?
O71 C75 H75A 110.0 . . ?
C74 C75 H75A 110.0 . . ?
O71 C75 H75B 110.0 . . ?
C74 C75 H75B 110.0 . . ?
H75A C75 H75B 108.4 . . ?
C77 O76 C80 107.6(3) . . ?
O76 C77 C78 108.5(3) . . ?
O76 C77 H77A 110.0 . . ?
C78 C77 H77A 110.0 . . ?
O76 C77 H77B 110.0 . . ?
C78 C77 H77B 110.0 . . ?
H77A C77 H77B 108.4 . . ?
C77 C78 C79 105.3(3) . . ?
C77 C78 H78A 110.7 . . ?
C79 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
C79 C78 H78B 110.7 . . ?
H78A C78 H78B 108.8 . . ?
C80 C79 C78 104.1(3) . . ?
C80 C79 H79A 110.9 . . ?
C78 C79 H79A 110.9 . . ?
C80 C79 H79B 110.9 . . ?
C78 C79 H79B 110.9 . . ?
H79A C79 H79B 109.0 . . ?
O76 C80 C79 105.7(3) . . ?
O76 C80 H80A 110.6 . . ?
C79 C80 H80A 110.6 . . ?
O76 C80 H80B 110.6 . . ?
C79 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?
C82 O81 C85 100.3(6) . . ?
C83 C82 O81 108.6(9) . . ?
C83 C82 H82A 110.0 . . ?
O81 C82 H82A 110.0 . . ?
C83 C82 H82B 110.0 . . ?
O81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.3 . . ?
C82 C83 C84 106.4(9) . . ?
C82 C83 H83A 110.4 . . ?
C84 C83 H83A 110.5 . . ?
C82 C83 H83B 110.4 . . ?
C84 C83 H83B 110.5 . . ?
H83A C83 H83B 108.6 . . ?
C85 C84 C83 108.2(8) . . ?
C85 C84 H84A 110.1 . . ?
C83 C84 H84A 110.1 . . ?
C85 C84 H84B 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
C84 C85 O81 98.0(6) . . ?
C84 C85 H85A 112.2 . . ?
O81 C85 H85A 112.2 . . ?
C84 C85 H85B 112.2 . . ?
O81 C85 H85B 112.2 . . ?
H85A C85 H85B 109.8 . . ?
C87 O86 C90 108.4(7) . . ?
O86 C87 C88 105.9(5) . . ?
O86 C87 H87A 110.6 . . ?
C88 C87 H87A 110.6 . . ?
O86 C87 H87B 110.6 . . ?
C88 C87 H87B 110.6 . . ?
H87A C87 H87B 108.7 . . ?
C87 C88 C89 108.9(5) . . ?
C87 C88 H88A 109.9 . . ?
C89 C88 H88A 109.9 . . ?
C87 C88 H88B 109.9 . . ?
C89 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C88 C89 C90 104.2(5) . . ?
C88 C89 H89A 110.9 . . ?
C90 C89 H89A 110.9 . . ?
C88 C89 H89B 110.9 . . ?
C90 C89 H89B 110.9 . . ?
H89A C89 H89B 108.9 . . ?
O86 C90 C89 103.9(7) . . ?
O86 C90 H90A 111.0 . . ?
C89 C90 H90A 111.0 . . ?
O86 C90 H90B 111.0 . . ?
C89 C90 H90B 111.0 . . ?
H90A C90 H90B 109.0 . . ?

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
N41 Hf1 C1 C5 158.10(19) . . . . ?
N11 Hf1 C1 C5 67.3(2) . . . . ?
C7 Hf1 C1 C5 -40.1(2) . . . . ?
C10 Hf1 C1 C5 -98.5(2) . . . . ?
C2 Hf1 C1 C5 114.3(3) . . . . ?
C8 Hf1 C1 C5 -66.4(2) . . . . ?
C9 Hf1 C1 C5 -96.3(2) . . . . ?
C6 Hf1 C1 C5 -49.6(3) . . . . ?
C4 Hf1 C1 C5 36.4(2) . . . . ?
C3 Hf1 C1 C5 77.3(2) . . . . ?
N41 Hf1 C1 C2 43.9(2) . . . . ?
N11 Hf1 C1 C2 -47.0(2) . . . . ?
C7 Hf1 C1 C2 -154.38(18) . . . . ?
C10 Hf1 C1 C2 147.27(19) . . . . ?
C8 Hf1 C1 C2 179.34(19) . . . . ?
C9 Hf1 C1 C2 149.49(18) . . . . ?
C6 Hf1 C1 C2 -163.90(17) . . . . ?
C4 Hf1 C1 C2 -77.8(2) . . . . ?
C5 Hf1 C1 C2 -114.3(3) . . . . ?
C3 Hf1 C1 C2 -37.00(18) . . . . ?
C5 C1 C2 C3 -0.8(3) . . . . ?
Hf1 C1 C2 C3 67.03(19) . . . . ?
C5 C1 C2 Hf1 -67.8(2) . . . . ?
N41 Hf1 C2 C3 106.06(18) . . . . ?
N11 Hf1 C2 C3 30.31(19) . . . . ?
C1 Hf1 C2 C3 -114.4(3) . . . . ?
C7 Hf1 C2 C3 -77.1(2) . . . . ?
C10 Hf1 C2 C3 172.4(2) . . . . ?
C8 Hf1 C2 C3 -115.16(19) . . . . ?
C9 Hf1 C2 C3 -154.40(18) . . . . ?
C6 Hf1 C2 C3 -50.7(6) . . . . ?
C4 Hf1 C2 C3 -37.12(18) . . . . ?
C5 Hf1 C2 C3 -77.1(2) . . . . ?
N41 Hf1 C2 C1 -139.56(19) . . . . ?
N11 Hf1 C2 C1 144.69(18) . . . . ?
C7 Hf1 C2 C1 37.3(2) . . . . ?
C10 Hf1 C2 C1 -73.2(3) . . . . ?
C8 Hf1 C2 C1 -0.8(2) . . . . ?
C9 Hf1 C2 C1 -40.0(2) . . . . ?
C6 Hf1 C2 C1 63.7(6) . . . . ?
C4 Hf1 C2 C1 77.3(2) . . . . ?
C5 Hf1 C2 C1 37.27(18) . . . . ?
C3 Hf1 C2 C1 114.4(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
Hf1 C2 C3 C4 65.64(19) . . . . ?
C1 C2 C3 Hf1 -65.91(19) . . . . ?
N41 Hf1 C3 C2 -74.28(18) . . . . ?
N11 Hf1 C3 C2 -149.92(19) . . . . ?
C1 Hf1 C3 C2 37.89(17) . . . . ?
C7 Hf1 C3 C2 128.45(18) . . . . ?
C8 Hf1 C3 C2 88.1(2) . . . . ?
C9 Hf1 C3 C2 53.3(3) . . . . ?
C6 Hf1 C3 C2 166.46(17) . . . . ?
C4 Hf1 C3 C2 115.4(3) . . . . ?
C5 Hf1 C3 C2 78.53(19) . . . . ?
N41 Hf1 C3 C4 170.34(19) . . . . ?
N11 Hf1 C3 C4 94.70(19) . . . . ?
C1 Hf1 C3 C4 -77.5(2) . . . . ?
C7 Hf1 C3 C4 13.1(2) . . . . ?
C2 Hf1 C3 C4 -115.4(3) . . . . ?
C8 Hf1 C3 C4 -27.2(2) . . . . ?
C9 Hf1 C3 C4 -62.1(3) . . . . ?
C6 Hf1 C3 C4 51.1(2) . . . . ?
C5 Hf1 C3 C4 -36.84(18) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
Hf1 C3 C4 C5 66.7(2) . . . . ?
C2 C3 C4 Hf1 -65.46(19) . . . . ?
N41 Hf1 C4 C5 -126.87(19) . . . . ?
N11 Hf1 C4 C5 166.4(2) . . . . ?
C1 Hf1 C4 C5 -36.93(18) . . . . ?
C7 Hf1 C4 C5 76.2(2) . . . . ?
C10 Hf1 C4 C5 81.7(3) . . . . ?
C2 Hf1 C4 C5 -78.1(2) . . . . ?
C8 Hf1 C4 C5 44.3(2) . . . . ?
C9 Hf1 C4 C5 36.0(2) . . . . ?
C6 Hf1 C4 C5 99.0(2) . . . . ?
C3 Hf1 C4 C5 -114.7(3) . . . . ?
N41 Hf1 C4 C3 -12.1(2) . . . . ?
N11 Hf1 C4 C3 -78.84(19) . . . . ?
C1 Hf1 C4 C3 77.8(2) . . . . ?
C7 Hf1 C4 C3 -169.05(19) . . . . ?
C10 Hf1 C4 C3 -163.59(19) . . . . ?
C2 Hf1 C4 C3 36.62(18) . . . . ?
C8 Hf1 C4 C3 159.05(19) . . . . ?
C9 Hf1 C4 C3 150.73(18) . . . . ?
C6 Hf1 C4 C3 -146.29(17) . . . . ?
C5 Hf1 C4 C3 114.7(3) . . . . ?
C3 C4 C5 C1 -1.7(3) . . . . ?
Hf1 C4 C5 C1 64.8(2) . . . . ?
C3 C4 C5 Hf1 -66.55(19) . . . . ?
C2 C1 C5 C4 1.6(3) . . . . ?
Hf1 C1 C5 C4 -65.7(2) . . . . ?
C2 C1 C5 Hf1 67.25(19) . . . . ?
N41 Hf1 C5 C4 82.7(2) . . . . ?
N11 Hf1 C5 C4 -14.6(2) . . . . ?
C1 Hf1 C5 C4 115.6(3) . . . . ?
C7 Hf1 C5 C4 -102.2(2) . . . . ?
C10 Hf1 C5 C4 -131.8(2) . . . . ?
C2 Hf1 C5 C4 77.8(2) . . . . ?
C8 Hf1 C5 C4 -134.9(2) . . . . ?
C9 Hf1 C5 C4 -153.0(2) . . . . ?
C6 Hf1 C5 C4 -96.7(2) . . . . ?
C3 Hf1 C5 C4 37.53(19) . . . . ?
N41 Hf1 C5 C1 -32.9(3) . . . . ?
N11 Hf1 C5 C1 -130.21(19) . . . . ?
C7 Hf1 C5 C1 142.2(2) . . . . ?
C10 Hf1 C5 C1 112.5(2) . . . . ?
C2 Hf1 C5 C1 -37.85(18) . . . . ?
C8 Hf1 C5 C1 109.5(2) . . . . ?
C9 Hf1 C5 C1 91.4(2) . . . . ?
C6 Hf1 C5 C1 147.69(18) . . . . ?
C4 Hf1 C5 C1 -115.6(3) . . . . ?
C3 Hf1 C5 C1 -78.1(2) . . . . ?
N41 Hf1 C6 C7 170.19(17) . . . . ?
N11 Hf1 C6 C7 -117.91(18) . . . . ?
C1 Hf1 C6 C7 16.9(3) . . . . ?
C10 Hf1 C6 C7 115.8(3) . . . . ?
C2 Hf1 C6 C7 -33.8(6) . . . . ?
C8 Hf1 C6 C7 37.72(17) . . . . ?
C9 Hf1 C6 C7 78.28(19) . . . . ?
C4 Hf1 C6 C7 -45.9(2) . . . . ?
C5 Hf1 C6 C7 -10.2(2) . . . . ?
C3 Hf1 C6 C7 -73.5(2) . . . . ?
N41 Hf1 C6 C10 54.42(19) . . . . ?
N11 Hf1 C6 C10 126.32(19) . . . . ?
C1 Hf1 C6 C10 -98.9(2) . . . . ?
C7 Hf1 C6 C10 -115.8(3) . . . . ?
C2 Hf1 C6 C10 -149.5(5) . . . . ?
C8 Hf1 C6 C10 -78.1(2) . . . . ?
C9 Hf1 C6 C10 -37.50(18) . . . . ?
C4 Hf1 C6 C10 -161.65(18) . . . . ?
C5 Hf1 C6 C10 -125.98(19) . . . . ?
C3 Hf1 C6 C10 170.71(19) . . . . ?
C10 C6 C7 C8 -2.1(3) . . . . ?
Hf1 C6 C7 C8 -67.18(19) . . . . ?
C10 C6 C7 Hf1 65.09(18) . . . . ?
N41 Hf1 C7 C6 -13.8(2) . . . . ?
N11 Hf1 C7 C6 58.02(18) . . . . ?
C1 Hf1 C7 C6 -168.81(17) . . . . ?
C10 Hf1 C7 C6 -36.78(17) . . . . ?
C2 Hf1 C7 C6 170.72(16) . . . . ?
C8 Hf1 C7 C6 -114.2(3) . . . . ?
C9 Hf1 C7 C6 -77.32(19) . . . . ?
C4 Hf1 C7 C6 139.39(18) . . . . ?
C5 Hf1 C7 C6 170.75(19) . . . . ?
C3 Hf1 C7 C6 132.36(17) . . . . ?
N41 Hf1 C7 C8 100.4(2) . . . . ?
N11 Hf1 C7 C8 172.25(19) . . . . ?
C1 Hf1 C7 C8 -54.6(2) . . . . ?
C10 Hf1 C7 C8 77.5(2) . . . . ?
C2 Hf1 C7 C8 -75.0(2) . . . . ?
C9 Hf1 C7 C8 36.92(18) . . . . ?
C6 Hf1 C7 C8 114.2(3) . . . . ?
C4 Hf1 C7 C8 -106.38(19) . . . . ?
C5 Hf1 C7 C8 -75.0(2) . . . . ?
C3 Hf1 C7 C8 -113.40(19) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
Hf1 C7 C8 C9 -66.1(2) . . . . ?
C6 C7 C8 Hf1 67.46(19) . . . . ?
N41 Hf1 C8 C9 2.2(3) . . . . ?
N11 Hf1 C8 C9 105.8(2) . . . . ?
C1 Hf1 C8 C9 -115.3(2) . . . . ?
C7 Hf1 C8 C9 115.1(3) . . . . ?
C10 Hf1 C8 C9 36.99(19) . . . . ?
C2 Hf1 C8 C9 -114.9(2) . . . . ?
C6 Hf1 C8 C9 77.7(2) . . . . ?
C4 Hf1 C8 C9 -168.3(2) . . . . ?
C5 Hf1 C8 C9 -145.8(2) . . . . ?
C3 Hf1 C8 C9 -153.81(19) . . . . ?
N41 Hf1 C8 C7 -112.91(19) . . . . ?
N11 Hf1 C8 C7 -9.2(2) . . . . ?
C1 Hf1 C8 C7 129.60(19) . . . . ?
C10 Hf1 C8 C7 -78.1(2) . . . . ?
C2 Hf1 C8 C7 130.02(18) . . . . ?
C9 Hf1 C8 C7 -115.1(3) . . . . ?
C6 Hf1 C8 C7 -37.38(17) . . . . ?
C4 Hf1 C8 C7 76.60(19) . . . . ?
C5 Hf1 C8 C7 99.1(2) . . . . ?
C3 Hf1 C8 C7 91.1(2) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
Hf1 C8 C9 C10 -65.7(2) . . . . ?
C7 C8 C9 Hf1 65.5(2) . . . . ?
N41 Hf1 C9 C8 -178.39(19) . . . . ?
N11 Hf1 C9 C8 -97.0(2) . . . . ?
C1 Hf1 C9 C8 67.5(2) . . . . ?
C7 Hf1 C9 C8 -37.30(18) . . . . ?
C10 Hf1 C9 C8 -115.4(3) . . . . ?
C2 Hf1 C9 C8 88.6(2) . . . . ?
C6 Hf1 C9 C8 -77.8(2) . . . . ?
C4 Hf1 C9 C8 15.4(3) . . . . ?
C5 Hf1 C9 C8 34.1(2) . . . . ?
C3 Hf1 C9 C8 54.8(4) . . . . ?
N41 Hf1 C9 C10 -63.03(19) . . . . ?
N11 Hf1 C9 C10 18.3(2) . . . . ?
C1 Hf1 C9 C10 -177.09(18) . . . . ?
C7 Hf1 C9 C10 78.1(2) . . . . ?
C2 Hf1 C9 C10 -156.06(18) . . . . ?
C8 Hf1 C9 C10 115.4(3) . . . . ?
C6 Hf1 C9 C10 37.53(18) . . . . ?
C4 Hf1 C9 C10 130.73(19) . . . . ?
C5 Hf1 C9 C10 149.50(18) . . . . ?
C3 Hf1 C9 C10 170.2(2) . . . . ?
C8 C9 C10 C6 -1.1(3) . . . . ?
Hf1 C9 C10 C6 -67.03(18) . . . . ?
C8 C9 C10 Hf1 65.9(2) . . . . ?
C7 C6 C10 C9 2.0(3) . . . . ?
Hf1 C6 C10 C9 66.91(19) . . . . ?
C7 C6 C10 Hf1 -64.91(18) . . . . ?
N41 Hf1 C10 C9 118.08(19) . . . . ?
N11 Hf1 C10 C9 -165.12(19) . . . . ?
C1 Hf1 C10 C9 4.0(3) . . . . ?
C7 Hf1 C10 C9 -77.6(2) . . . . ?
C2 Hf1 C10 C9 51.4(3) . . . . ?
C8 Hf1 C10 C9 -36.84(18) . . . . ?
C6 Hf1 C10 C9 -114.3(3) . . . . ?
C4 Hf1 C10 C9 -84.4(3) . . . . ?
C5 Hf1 C10 C9 -40.5(2) . . . . ?
N41 Hf1 C10 C6 -127.63(18) . . . . ?
N11 Hf1 C10 C6 -50.84(18) . . . . ?
C1 Hf1 C10 C6 118.29(19) . . . . ?
C7 Hf1 C10 C6 36.64(17) . . . . ?
C2 Hf1 C10 C6 165.7(2) . . . . ?
C8 Hf1 C10 C6 77.44(19) . . . . ?
C9 Hf1 C10 C6 114.3(3) . . . . ?
C4 Hf1 C10 C6 29.9(3) . . . . ?
C5 Hf1 C10 C6 73.8(2) . . . . ?
N41 Hf1 N11 B12 179.9(2) . . . . ?
C1 Hf1 N11 B12 -73.4(2) . . . . ?
C7 Hf1 N11 B12 42.2(2) . . . . ?
C10 Hf1 N11 B12 96.5(2) . . . . ?
C2 Hf1 N11 B12 -97.7(2) . . . . ?
C8 Hf1 N11 B12 47.2(2) . . . . ?
C9 Hf1 N11 B12 86.7(2) . . . . ?
C6 Hf1 N11 B12 70.6(2) . . . . ?
C4 Hf1 N11 B12 -48.6(2) . . . . ?
C5 Hf1 N11 B12 -40.8(2) . . . . ?
C3 Hf1 N11 B12 -81.7(2) . . . . ?
Hf1 N11 B12 C21 113.8(2) . . . . ?
Hf1 N11 B12 C31 -123.8(2) . . . . ?
N11 Hf1 N41 B42 -177.33(17) . . . . ?
C1 Hf1 N41 B42 54.24(17) . . . . ?
C7 Hf1 N41 B42 -100.44(18) . . . . ?
C10 Hf1 N41 B42 -81.85(16) . . . . ?
C2 Hf1 N41 B42 76.50(16) . . . . ?
C8 Hf1 N41 B42 -54.1(2) . . . . ?
C9 Hf1 N41 B42 -52.91(17) . . . . ?
C6 Hf1 N41 B42 -108.07(16) . . . . ?
C4 Hf1 N41 B42 114.10(16) . . . . ?
C5 Hf1 N41 B42 72.5(2) . . . . ?
C3 Hf1 N41 B42 107.55(16) . . . . ?
Hf1 N41 B42 C61 112.6(2) . . . . ?
Hf1 N41 B42 C51 -119.4(2) . . . . ?
N11 B12 C21 C26 29.4(4) . . . . ?
C31 B12 C21 C26 -93.3(3) . . . . ?
N11 B12 C21 C22 -152.9(3) . . . . ?
C31 B12 C21 C22 84.4(3) . . . . ?
C26 C21 C22 F22 -179.5(3) . . . . ?
B12 C21 C22 F22 2.5(4) . . . . ?
C26 C21 C22 C23 1.7(4) . . . . ?
B12 C21 C22 C23 -176.3(3) . . . . ?
F22 C22 C23 F23 -0.6(5) . . . . ?
C21 C22 C23 F23 178.2(3) . . . . ?
F22 C22 C23 C24 179.5(3) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
F23 C23 C24 F24 1.1(6) . . . . ?
C22 C23 C24 F24 -179.0(3) . . . . ?
F23 C23 C24 C25 -179.2(4) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
F24 C24 C25 F25 0.7(6) . . . . ?
C23 C24 C25 F25 -179.1(4) . . . . ?
F24 C24 C25 C26 179.7(3) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
F25 C25 C26 F26 -0.6(5) . . . . ?
C24 C25 C26 F26 -179.6(3) . . . . ?
F25 C25 C26 C21 179.2(3) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C22 C21 C26 F26 178.8(3) . . . . ?
B12 C21 C26 F26 -3.4(5) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
B12 C21 C26 C25 176.9(3) . . . . ?
N11 B12 C31 C36 -64.1(3) . . . . ?
C21 B12 C31 C36 59.9(3) . . . . ?
N11 B12 C31 C32 116.3(3) . . . . ?
C21 B12 C31 C32 -119.8(3) . . . . ?
C36 C31 C32 F32 -179.9(2) . . . . ?
B12 C31 C32 F32 -0.2(4) . . . . ?
C36 C31 C32 C33 1.2(4) . . . . ?
B12 C31 C32 C33 -179.2(3) . . . . ?
F32 C32 C33 F33 -0.6(4) . . . . ?
C31 C32 C33 F33 178.3(3) . . . . ?
F32 C32 C33 C34 180.0(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
F33 C33 C34 F34 1.1(5) . . . . ?
C32 C33 C34 F34 -179.5(3) . . . . ?
F33 C33 C34 C35 -179.6(3) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
F34 C34 C35 F35 0.2(5) . . . . ?
C33 C34 C35 F35 -179.1(3) . . . . ?
F34 C34 C35 C36 -179.5(3) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
F35 C35 C36 F36 0.0(5) . . . . ?
C34 C35 C36 F36 179.7(3) . . . . ?
F35 C35 C36 C31 179.2(3) . . . . ?
C34 C35 C36 C31 -1.1(5) . . . . ?
C32 C31 C36 F36 179.1(2) . . . . ?
B12 C31 C36 F36 -0.6(4) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
B12 C31 C36 C35 -179.8(3) . . . . ?
N41 B42 C51 C56 129.4(3) . . . . ?
C61 B42 C51 C56 -99.2(3) . . . . ?
N41 B42 C51 C52 -53.0(3) . . . . ?
C61 B42 C51 C52 78.4(3) . . . . ?
C56 C51 C52 F52 177.4(2) . . . . ?
B42 C51 C52 F52 -0.5(4) . . . . ?
C56 C51 C52 C53 -1.9(4) . . . . ?
B42 C51 C52 C53 -179.9(3) . . . . ?
F52 C52 C53 F53 1.4(4) . . . . ?
C51 C52 C53 F53 -179.2(3) . . . . ?
F52 C52 C53 C54 -178.7(3) . . . . ?
C51 C52 C53 C54 0.7(4) . . . . ?
F53 C53 C54 F54 -0.6(4) . . . . ?
C52 C53 C54 F54 179.5(3) . . . . ?
F53 C53 C54 C55 -179.5(3) . . . . ?
C52 C53 C54 C55 0.6(4) . . . . ?
F54 C54 C55 F55 0.6(4) . . . . ?
C53 C54 C55 F55 179.4(3) . . . . ?
F54 C54 C55 C56 -179.2(3) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
F55 C55 C56 F56 0.0(4) . . . . ?
C54 C55 C56 F56 179.8(3) . . . . ?
F55 C55 C56 C51 179.1(3) . . . . ?
C54 C55 C56 C51 -1.1(4) . . . . ?
C52 C51 C56 F56 -178.8(2) . . . . ?
B42 C51 C56 F56 -1.0(4) . . . . ?
C52 C51 C56 C55 2.2(4) . . . . ?
B42 C51 C56 C55 -180.0(3) . . . . ?
N41 B42 C61 C62 32.0(4) . . . . ?
C51 B42 C61 C62 -97.7(3) . . . . ?
N41 B42 C61 C66 -154.1(3) . . . . ?
C51 B42 C61 C66 76.3(3) . . . . ?
C66 C61 C62 F62 -179.9(3) . . . . ?
B42 C61 C62 F62 -5.6(4) . . . . ?
C66 C61 C62 C63 0.1(4) . . . . ?
B42 C61 C62 C63 174.4(3) . . . . ?
F62 C62 C63 F63 -0.4(5) . . . . ?
C61 C62 C63 F63 179.6(3) . . . . ?
F62 C62 C63 C64 179.8(3) . . . . ?
C61 C62 C63 C64 -0.2(5) . . . . ?
F63 C63 C64 F64 -0.6(5) . . . . ?
C62 C63 C64 F64 179.2(3) . . . . ?
F63 C63 C64 C65 -179.5(3) . . . . ?
C62 C63 C64 C65 0.3(5) . . . . ?
F64 C64 C65 F65 1.2(5) . . . . ?
C63 C64 C65 F65 -179.9(3) . . . . ?
F64 C64 C65 C66 -179.1(3) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
F65 C65 C66 F66 0.0(5) . . . . ?
C64 C65 C66 F66 -179.6(3) . . . . ?
F65 C65 C66 C61 179.8(3) . . . . ?
C64 C65 C66 C61 0.2(5) . . . . ?
C62 C61 C66 F66 179.7(3) . . . . ?
B42 C61 C66 F66 5.1(4) . . . . ?
C62 C61 C66 C65 -0.1(4) . . . . ?
B42 C61 C66 C65 -174.7(3) . . . . ?
C75 O71 C72 C73B -13.2(12) . . . . ?
C75 O71 C72 C73A 17.4(7) . . . . ?
O71 C72 C73A C74 -22.5(10) . . . . ?
C73B C72 C73A C74 75.6(15) . . . . ?
O71 C72 C73B C74 25.6(17) . . . . ?
C73A C72 C73B C74 -65.2(14) . . . . ?
C72 C73A C74 C75 19.2(11) . . . . ?
C72 C73A C74 C73B -68.2(14) . . . . ?
C72 C73B C74 C73A 72.7(16) . . . . ?
C72 C73B C74 C75 -28.6(17) . . . . ?
C72 O71 C75 C74 -5.8(6) . . . . ?
C73A C74 C75 O71 -8.9(9) . . . . ?
C73B C74 C75 O71 21.5(12) . . . . ?
C80 O76 C77 C78 -13.6(5) . . . . ?
O76 C77 C78 C79 -5.4(6) . . . . ?
C77 C78 C79 C80 21.4(5) . . . . ?
C77 O76 C80 C79 27.3(4) . . . . ?
C78 C79 C80 O76 -30.0(5) . . . . ?
C85 O81 C82 C83 10.8(10) . . . . ?
O81 C82 C83 C84 14.5(11) . . . . ?
C82 C83 C84 C85 -39.5(11) . . . . ?
C83 C84 C85 O81 43.3(10) . . . . ?
C82 O81 C85 C84 -31.8(9) . . . . ?
C90 O86 C87 C88 28.2(11) . . . . ?
O86 C87 C88 C89 -30.2(8) . . . . ?
C87 C88 C89 C90 19.7(7) . . . . ?
C87 O86 C90 C89 -15.6(12) . . . . ?
C88 C89 C90 O86 -2.4(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11A O71 0.79(4) 2.30(4) 3.053(3) 158(4) .
N11 H11B F26 0.84(3) 2.19(3) 2.874(3) 139(3) .
N41 H41A O76 0.86(3) 2.14(3) 2.995(3) 173(3) .
N41 H41B F62 0.78(3) 2.34(3) 2.894(3) 129(3) .
N41 H41B O71 0.78(3) 2.56(3) 3.250(3) 148(3) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.643
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.104

data_4
_database_code_depnum_ccdc_archive 'CCDC 814622'
#TrackingRef '- Jacobs et al cif file.cif'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     Cp2Hf=NHBH(C6F5)2.C7H8
_chemical_formula_moiety         'C22 H12 B F10 Hf N, C7 H8'
_chemical_formula_sum            'C29 H20 B F10 Hf N'
_chemical_formula_weight         761.76

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   6.707(5)
_cell_length_b                   15.957(5)
_cell_length_c                   25.116(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2688(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7948
_cell_measurement_theta_min      3.3863
_cell_measurement_theta_max      32.4761

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2010)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45135
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6169
_reflns_number_gt                4090
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;

_refine_special_details          
;
The crystal was found to be racemically twinned, with a final occupancy for
the major component of 0.506(11). The hydrogen atom H(1b) was located in
the Fourier difference map and refined freely: all other hydrogen atoms
were included using a riding model.

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack (1983), 2657 Friedel pairs'
_refine_ls_abs_structure_Flack   0.506(11)
_refine_ls_number_reflns         6169
_refine_ls_number_parameters     385
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.836
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 1.00313(8) 0.973275(15) 0.288433(9) 0.02445(6) Uani 1 1 d . . .
F1 F 1.0972(9) 1.0707(3) 0.1012(2) 0.0492(16) Uani 1 1 d . . .
F2 F 0.9500(10) 1.2039(3) 0.04995(17) 0.069(2) Uani 1 1 d . . .
F3 F 0.5869(7) 1.2647(3) 0.0731(2) 0.080(2) Uani 1 1 d . . .
F4 F 0.3760(8) 1.1957(4) 0.1545(3) 0.078(2) Uani 1 1 d . . .
F5 F 0.5175(10) 1.0650(2) 0.20678(18) 0.0519(10) Uani 1 1 d . . .
F6 F 0.5302(8) 0.8811(2) 0.19372(17) 0.0499(14) Uani 1 1 d . . .
F7 F 0.4264(8) 0.7459(3) 0.1367(3) 0.072(2) Uani 1 1 d . . .
F8 F 0.6831(8) 0.6839(3) 0.06250(19) 0.0632(15) Uani 1 1 d . . .
F9 F 1.0451(11) 0.7563(3) 0.05019(18) 0.072(2) Uani 1 1 d . . .
F10 F 1.1511(7) 0.8894(3) 0.1074(2) 0.0509(15) Uani 1 1 d . . .
N1 N 1.1172(8) 0.9842(5) 0.2031(2) 0.0234(17) Uani 1 1 d U . .
H1N H 1.2336 0.9901 0.1874 0.028 Uiso 1 1 calc R . .
C1 C 1.1448(14) 1.1197(6) 0.2840(5) 0.051(3) Uani 1 1 d . . .
H1 H 1.2149 1.1400 0.2538 0.061 Uiso 1 1 d R . .
C2 C 1.2298(13) 1.0771(5) 0.3282(4) 0.047(2) Uani 1 1 d . . .
H2 H 1.3651 1.0607 0.3323 0.056 Uiso 1 1 d R . .
C3 C 1.0741(13) 1.0646(5) 0.3641(3) 0.040(2) Uani 1 1 d . . .
H3 H 1.0881 1.0378 0.3976 0.047 Uiso 1 1 d R . .
C4 C 0.8950(14) 1.0964(5) 0.3443(4) 0.039(2) Uani 1 1 d . . .
H4 H 0.7685 1.0974 0.3613 0.046 Uiso 1 1 d R . .
C5 C 0.9438(12) 1.1266(5) 0.2926(5) 0.041(3) Uani 1 1 d . . .
H5 H 0.8510 1.1488 0.2677 0.049 Uiso 1 1 d R . .
C6 C 0.9560(12) 0.8164(5) 0.2863(4) 0.036(2) Uani 1 1 d . . .
H6 H 0.8506 0.7923 0.2662 0.043 Uiso 1 1 d R . .
C7 C 1.1479(13) 0.8318(5) 0.2687(3) 0.039(2) Uani 1 1 d . . .
H7 H 1.1975 0.8191 0.2342 0.047 Uiso 1 1 d R . .
C8 C 1.2577(11) 0.8688(4) 0.3101(3) 0.040(2) Uani 1 1 d . . .
H8 H 1.3919 0.8877 0.3086 0.048 Uiso 1 1 d R . .
C9 C 1.1308(13) 0.8724(5) 0.3531(4) 0.042(2) Uani 1 1 d . . .
H9 H 1.1668 0.8923 0.3875 0.050 Uiso 1 1 d R . .
C10 C 0.9465(10) 0.8432(5) 0.3398(3) 0.035(2) Uani 1 1 d . . .
H10 H 0.8327 0.8415 0.3623 0.042 Uiso 1 1 d R . .
C11 C 0.8129(10) 1.0605(4) 0.1559(3) 0.0254(16) Uani 1 1 d . . .
C12 C 0.9150(16) 1.1008(6) 0.1159(4) 0.039(3) Uani 1 1 d . . .
C13 C 0.8465(15) 1.1701(5) 0.0878(3) 0.047(2) Uani 1 1 d . . .
C14 C 0.6554(14) 1.1987(5) 0.1024(3) 0.044(2) Uani 1 1 d . . .
C15 C 0.5545(11) 1.1647(5) 0.1406(4) 0.043(3) Uani 1 1 d . . .
C16 C 0.6304(11) 1.0950(5) 0.1677(3) 0.0338(19) Uani 1 1 d . . .
C17 C 0.8438(9) 0.8911(4) 0.1535(3) 0.0227(16) Uani 1 1 d . . .
C18 C 0.6644(11) 0.8521(5) 0.1579(3) 0.035(2) Uani 1 1 d . . .
C19 C 0.6074(15) 0.7818(5) 0.1296(4) 0.041(3) Uani 1 1 d . . .
C20 C 0.7355(14) 0.7506(5) 0.0921(3) 0.042(2) Uani 1 1 d . . .
C21 C 0.9165(14) 0.7861(5) 0.0856(3) 0.048(3) Uani 1 1 d . . .
C22 C 0.970(2) 0.8557(4) 0.1155(3) 0.036(3) Uani 1 1 d . . .
B1 B 0.9023(16) 0.9768(9) 0.1859(4) 0.028(2) Uani 1 1 d U . .
C100 C 0.9516(13) 1.0681(5) 0.5132(3) 0.047(3) Uani 1 1 d . . .
H100 H 0.9878 1.1220 0.5260 0.056 Uiso 1 1 calc R . .
C101 C 0.7719(12) 1.0592(5) 0.4873(3) 0.046(2) Uani 1 1 d . . .
H101 H 0.6864 1.1059 0.4819 0.055 Uiso 1 1 calc R . .
C102 C 0.7194(10) 0.9803(6) 0.4695(3) 0.0414(19) Uani 1 1 d . . .
C103 C 0.5290(16) 0.9690(5) 0.4397(3) 0.062(2) Uani 1 1 d . . .
H10A H 0.5584 0.9537 0.4027 0.094 Uiso 1 1 calc R . .
H10B H 0.4529 1.0214 0.4403 0.094 Uiso 1 1 calc R . .
H10C H 0.4505 0.9243 0.4564 0.094 Uiso 1 1 calc R . .
C104 C 0.8461(13) 0.9128(5) 0.4771(3) 0.045(2) Uani 1 1 d . . .
H104 H 0.8099 0.8588 0.4645 0.054 Uiso 1 1 calc R . .
C105 C 1.0287(19) 0.9246(6) 0.5037(3) 0.046(3) Uani 1 1 d . . .
H105 H 1.1157 0.8785 0.5094 0.055 Uiso 1 1 calc R . .
C106 C 1.0803(13) 1.0029(6) 0.5213(3) 0.054(3) Uani 1 1 d . . .
H106 H 1.2039 1.0118 0.5389 0.064 Uiso 1 1 calc R . .
H1B H 0.825(9) 0.973(5) 0.220(2) 0.03(2) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hf1 0.02576(10) 0.02184(10) 0.02575(11) 0.00009(15) -0.0006(3) -0.0011(3)
F1 0.060(3) 0.044(4) 0.044(4) 0.012(3) 0.022(3) -0.003(3)
F2 0.122(7) 0.048(3) 0.039(3) 0.017(2) -0.009(3) -0.015(3)
F3 0.124(6) 0.035(3) 0.082(4) 0.002(3) -0.058(3) 0.013(3)
F4 0.042(3) 0.072(5) 0.119(6) -0.016(4) -0.019(3) 0.030(3)
F5 0.023(2) 0.053(2) 0.079(3) 0.004(2) 0.009(4) 0.007(3)
F6 0.014(3) 0.050(2) 0.086(3) -0.013(2) 0.003(3) -0.008(2)
F7 0.057(4) 0.044(4) 0.115(5) -0.005(4) -0.025(3) -0.018(3)
F8 0.095(4) 0.031(3) 0.064(3) -0.008(2) -0.043(3) -0.001(3)
F9 0.118(7) 0.046(3) 0.051(3) -0.015(2) 0.024(4) 0.012(3)
F10 0.049(3) 0.043(3) 0.060(4) -0.016(3) 0.034(3) -0.007(2)
N1 0.006(3) 0.045(4) 0.020(4) 0.000(4) -0.001(3) 0.003(3)
C1 0.074(7) 0.031(5) 0.047(6) -0.024(5) 0.010(6) -0.007(5)
C2 0.039(5) 0.032(5) 0.069(7) -0.022(5) -0.017(5) -0.007(4)
C3 0.054(6) 0.034(5) 0.030(5) -0.004(4) -0.005(4) 0.005(4)
C4 0.042(6) 0.033(6) 0.041(6) -0.018(4) 0.020(5) -0.009(4)
C5 0.063(9) 0.011(3) 0.050(6) 0.005(4) -0.013(6) -0.005(4)
C6 0.045(8) 0.031(4) 0.033(4) 0.001(4) -0.007(5) -0.008(4)
C7 0.067(6) 0.012(4) 0.038(5) -0.002(3) -0.003(4) 0.007(4)
C8 0.028(4) 0.021(4) 0.071(6) 0.009(4) -0.004(4) 0.000(3)
C9 0.048(6) 0.031(5) 0.046(6) 0.013(4) -0.006(5) 0.001(4)
C10 0.027(6) 0.032(5) 0.045(5) 0.019(4) 0.001(4) -0.005(3)
C11 0.023(4) 0.030(4) 0.024(4) -0.005(3) -0.006(3) 0.000(3)
C12 0.047(5) 0.029(5) 0.041(6) -0.009(4) 0.007(4) 0.002(4)
C13 0.092(7) 0.026(5) 0.024(5) 0.001(4) -0.018(5) -0.010(5)
C14 0.069(6) 0.020(4) 0.042(5) -0.009(4) -0.031(5) 0.010(4)
C15 0.035(7) 0.037(5) 0.058(6) -0.009(4) -0.017(4) 0.010(4)
C16 0.032(4) 0.025(4) 0.045(5) 0.001(4) -0.005(4) 0.000(3)
C17 0.021(4) 0.020(4) 0.027(4) 0.005(3) -0.004(3) -0.001(3)
C18 0.024(4) 0.043(5) 0.039(5) 0.006(4) -0.002(4) 0.008(4)
C19 0.035(5) 0.021(5) 0.068(7) -0.002(5) -0.022(5) -0.002(4)
C20 0.067(6) 0.018(4) 0.042(5) 0.001(4) -0.023(5) -0.001(4)
C21 0.092(8) 0.026(4) 0.025(4) 0.001(3) 0.010(4) 0.010(4)
C22 0.060(8) 0.025(4) 0.023(4) -0.001(3) 0.001(5) -0.012(6)
B1 0.032(4) 0.035(5) 0.017(5) 0.007(5) 0.015(4) 0.021(5)
C100 0.062(9) 0.047(5) 0.032(4) -0.010(4) 0.013(4) 0.008(5)
C101 0.042(5) 0.053(6) 0.042(5) -0.002(4) -0.004(4) 0.024(4)
C102 0.033(4) 0.056(6) 0.035(4) 0.008(5) 0.002(3) 0.001(5)
C103 0.051(6) 0.068(5) 0.067(5) 0.010(5) 0.009(5) -0.002(7)
C104 0.058(6) 0.046(6) 0.030(5) 0.005(4) 0.009(4) -0.017(5)
C105 0.045(8) 0.055(5) 0.037(4) 0.012(4) 0.009(5) 0.024(6)
C106 0.052(6) 0.069(7) 0.040(5) 0.002(4) -0.005(4) -0.001(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 N1 2.282(6) . ?
Hf1 C3 2.441(9) . ?
Hf1 C9 2.442(8) . ?
Hf1 C8 2.447(7) . ?
Hf1 C2 2.460(7) . ?
Hf1 C10 2.473(8) . ?
Hf1 C5 2.481(8) . ?
Hf1 C7 2.507(7) . ?
Hf1 C4 2.521(8) . ?
Hf1 C6 2.524(7) . ?
Hf1 C1 2.525(10) . ?
Hf1 B1 2.663(10) . ?
Hf1 H1B 2.10(6) . ?
F1 C12 1.364(9) . ?
F2 C13 1.295(9) . ?
F3 C14 1.365(8) . ?
F4 C15 1.342(9) . ?
F5 C16 1.328(8) . ?
F6 C18 1.353(8) . ?
F7 C19 1.354(9) . ?
F8 C20 1.346(8) . ?
F9 C21 1.327(9) . ?
F10 C22 1.343(13) . ?
N1 B1 1.509(10) . ?
N1 H1N 0.8800 . ?
C1 C5 1.369(12) . ?
C1 C2 1.420(13) . ?
C1 H1 0.9499 . ?
C2 C3 1.394(11) . ?
C2 H2 0.9499 . ?
C3 C4 1.396(10) . ?
C3 H3 0.9499 . ?
C4 C5 1.423(13) . ?
C4 H4 0.9499 . ?
C5 H5 0.9499 . ?
C6 C7 1.383(11) . ?
C6 C10 1.412(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(10) . ?
C9 H9 0.9501 . ?
C10 H10 0.9500 . ?
C11 C16 1.375(9) . ?
C11 C12 1.375(12) . ?
C11 B1 1.647(14) . ?
C12 C13 1.390(13) . ?
C13 C14 1.409(12) . ?
C14 C15 1.293(12) . ?
C15 C16 1.400(11) . ?
C17 C18 1.359(9) . ?
C17 C22 1.395(12) . ?
C17 B1 1.639(15) . ?
C18 C19 1.382(11) . ?
C19 C20 1.369(13) . ?
C20 C21 1.349(11) . ?
C21 C22 1.388(10) . ?
B1 H1B 1.00(6) . ?
C100 C106 1.367(10) . ?
C100 C101 1.377(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.382(11) . ?
C101 H101 0.9500 . ?
C102 C104 1.385(11) . ?
C102 C103 1.491(11) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 C105 1.407(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.369(10) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hf1 C3 128.3(3) . . ?
N1 Hf1 C9 123.9(3) . . ?
C3 Hf1 C9 78.9(3) . . ?
N1 Hf1 C8 91.6(3) . . ?
C3 Hf1 C8 95.6(3) . . ?
C9 Hf1 C8 32.7(3) . . ?
N1 Hf1 C2 97.0(3) . . ?
C3 Hf1 C2 33.0(3) . . ?
C9 Hf1 C2 87.5(3) . . ?
C8 Hf1 C2 86.4(3) . . ?
N1 Hf1 C10 127.3(3) . . ?
C3 Hf1 C10 97.2(3) . . ?
C9 Hf1 C10 32.2(2) . . ?
C8 Hf1 C10 54.5(2) . . ?
C2 Hf1 C10 116.6(3) . . ?
N1 Hf1 C5 91.0(3) . . ?
C3 Hf1 C5 53.8(3) . . ?
C9 Hf1 C5 132.7(3) . . ?
C8 Hf1 C5 140.7(3) . . ?
C2 Hf1 C5 54.4(3) . . ?
C10 Hf1 C5 141.4(3) . . ?
N1 Hf1 C7 75.7(3) . . ?
C3 Hf1 C7 128.0(3) . . ?
C9 Hf1 C7 53.3(3) . . ?
C8 Hf1 C7 32.9(2) . . ?
C2 Hf1 C7 116.6(3) . . ?
C10 Hf1 C7 53.6(2) . . ?
C5 Hf1 C7 163.4(3) . . ?
N1 Hf1 C4 124.0(3) . . ?
C3 Hf1 C4 32.6(2) . . ?
C9 Hf1 C4 104.1(3) . . ?
C8 Hf1 C4 127.4(3) . . ?
C2 Hf1 C4 55.1(3) . . ?
C10 Hf1 C4 108.7(3) . . ?
C5 Hf1 C4 33.0(3) . . ?
C7 Hf1 C4 157.4(3) . . ?
N1 Hf1 C6 95.6(3) . . ?
C3 Hf1 C6 129.3(3) . . ?
C9 Hf1 C6 53.5(3) . . ?
C8 Hf1 C6 54.3(2) . . ?
C2 Hf1 C6 138.9(3) . . ?
C10 Hf1 C6 32.8(2) . . ?
C5 Hf1 C6 163.5(2) . . ?
C7 Hf1 C6 31.9(3) . . ?
C4 Hf1 C6 138.5(3) . . ?
N1 Hf1 C1 76.2(3) . . ?
C3 Hf1 C1 53.7(3) . . ?
C9 Hf1 C1 120.5(4) . . ?
C8 Hf1 C1 112.2(3) . . ?
C2 Hf1 C1 33.1(3) . . ?
C10 Hf1 C1 149.0(4) . . ?
C5 Hf1 C1 31.7(3) . . ?
C7 Hf1 C1 132.8(3) . . ?
C4 Hf1 C1 53.9(3) . . ?
C6 Hf1 C1 164.6(3) . . ?
N1 Hf1 B1 34.5(2) . . ?
C3 Hf1 B1 142.1(4) . . ?
C9 Hf1 B1 138.3(4) . . ?
C8 Hf1 B1 114.0(3) . . ?
C2 Hf1 B1 122.3(4) . . ?
C10 Hf1 B1 118.9(4) . . ?
C5 Hf1 B1 88.8(4) . . ?
C7 Hf1 B1 85.8(3) . . ?
C4 Hf1 B1 116.6(4) . . ?
C6 Hf1 B1 88.2(4) . . ?
C1 Hf1 B1 91.9(4) . . ?
N1 Hf1 H1B 54.6(16) . . ?
C3 Hf1 H1B 139(2) . . ?
C9 Hf1 H1B 138(2) . . ?
C8 Hf1 H1B 125.3(19) . . ?
C2 Hf1 H1B 133.6(19) . . ?
C10 Hf1 H1B 109.7(19) . . ?
C5 Hf1 H1B 87(2) . . ?
C7 Hf1 H1B 93(2) . . ?
C4 Hf1 H1B 107.3(19) . . ?
C6 Hf1 H1B 85(2) . . ?
C1 Hf1 H1B 100.6(19) . . ?
B1 Hf1 H1B 20.1(15) . . ?
B1 N1 Hf1 86.7(4) . . ?
B1 N1 H1N 136.6 . . ?
Hf1 N1 H1N 136.6 . . ?
C5 C1 C2 108.1(11) . . ?
C5 C1 Hf1 72.4(7) . . ?
C2 C1 Hf1 70.9(5) . . ?
C5 C1 H1 125.8 . . ?
C2 C1 H1 126.1 . . ?
Hf1 C1 H1 122.4 . . ?
C3 C2 C1 105.8(8) . . ?
C3 C2 Hf1 72.7(5) . . ?
C1 C2 Hf1 76.0(5) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 126.9 . . ?
Hf1 C2 H2 116.6 . . ?
C2 C3 C4 111.3(8) . . ?
C2 C3 Hf1 74.2(5) . . ?
C4 C3 Hf1 76.9(6) . . ?
C2 C3 H3 124.4 . . ?
C4 C3 H3 124.3 . . ?
Hf1 C3 H3 116.2 . . ?
C3 C4 C5 104.4(8) . . ?
C3 C4 Hf1 70.5(6) . . ?
C5 C4 Hf1 71.9(5) . . ?
C3 C4 H4 127.9 . . ?
C5 C4 H4 127.7 . . ?
Hf1 C4 H4 121.3 . . ?
C1 C5 C4 110.0(11) . . ?
C1 C5 Hf1 75.9(7) . . ?
C4 C5 Hf1 75.0(5) . . ?
C1 C5 H5 124.9 . . ?
C4 C5 H5 125.1 . . ?
Hf1 C5 H5 116.4 . . ?
C7 C6 C10 107.0(8) . . ?
C7 C6 Hf1 73.4(5) . . ?
C10 C6 Hf1 71.6(4) . . ?
C7 C6 H6 126.5 . . ?
C10 C6 H6 126.5 . . ?
Hf1 C6 H6 120.4 . . ?
C6 C7 C8 109.0(7) . . ?
C6 C7 Hf1 74.7(5) . . ?
C8 C7 Hf1 71.2(4) . . ?
C6 C7 H7 125.4 . . ?
C8 C7 H7 125.6 . . ?
Hf1 C7 H7 120.5 . . ?
C9 C8 C7 105.9(7) . . ?
C9 C8 Hf1 73.5(5) . . ?
C7 C8 Hf1 75.9(4) . . ?
C9 C8 H8 127.2 . . ?
C7 C8 H8 126.9 . . ?
Hf1 C8 H8 115.9 . . ?
C10 C9 C8 110.7(9) . . ?
C10 C9 Hf1 75.1(6) . . ?
C8 C9 Hf1 73.8(5) . . ?
C10 C9 H9 124.6 . . ?
C8 C9 H9 124.7 . . ?
Hf1 C9 H9 118.2 . . ?
C9 C10 C6 107.3(7) . . ?
C9 C10 Hf1 72.7(6) . . ?
C6 C10 Hf1 75.6(4) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.4 . . ?
Hf1 C10 H10 117.3 . . ?
C16 C11 C12 114.5(7) . . ?
C16 C11 B1 123.4(7) . . ?
C12 C11 B1 122.2(7) . . ?
F1 C12 C11 118.6(9) . . ?
F1 C12 C13 116.0(10) . . ?
C11 C12 C13 125.3(9) . . ?
F2 C13 C12 121.8(9) . . ?
F2 C13 C14 123.0(8) . . ?
C12 C13 C14 115.2(8) . . ?
C15 C14 F3 123.2(9) . . ?
C15 C14 C13 122.2(8) . . ?
F3 C14 C13 114.5(8) . . ?
C14 C15 F4 120.4(9) . . ?
C14 C15 C16 120.3(8) . . ?
F4 C15 C16 119.4(9) . . ?
F5 C16 C11 121.5(7) . . ?
F5 C16 C15 116.0(7) . . ?
C11 C16 C15 122.4(8) . . ?
C18 C17 C22 114.1(8) . . ?
C18 C17 B1 123.6(7) . . ?
C22 C17 B1 122.1(7) . . ?
F6 C18 C17 119.1(7) . . ?
F6 C18 C19 115.8(7) . . ?
C17 C18 C19 125.1(8) . . ?
F7 C19 C20 120.0(9) . . ?
F7 C19 C18 121.6(10) . . ?
C20 C19 C18 118.4(8) . . ?
F8 C20 C21 120.0(9) . . ?
F8 C20 C19 120.3(8) . . ?
C21 C20 C19 119.7(8) . . ?
F9 C21 C20 121.0(8) . . ?
F9 C21 C22 118.8(9) . . ?
C20 C21 C22 120.2(9) . . ?
F10 C22 C21 118.2(9) . . ?
F10 C22 C17 119.4(7) . . ?
C21 C22 C17 122.4(10) . . ?
N1 B1 C17 115.8(9) . . ?
N1 B1 C11 114.5(11) . . ?
C17 B1 C11 111.3(7) . . ?
N1 B1 Hf1 58.8(4) . . ?
C17 B1 Hf1 121.5(7) . . ?
C11 B1 Hf1 123.5(7) . . ?
N1 B1 H1B 105(4) . . ?
C17 B1 H1B 104(4) . . ?
C11 B1 H1B 105(4) . . ?
Hf1 B1 H1B 46(4) . . ?
C106 C100 C101 123.0(8) . . ?
C106 C100 H100 118.5 . . ?
C101 C100 H100 118.5 . . ?
C100 C101 C102 118.0(7) . . ?
C100 C101 H101 121.0 . . ?
C102 C101 H101 121.0 . . ?
C101 C102 C104 120.5(7) . . ?
C101 C102 C103 119.5(8) . . ?
C104 C102 C103 120.0(9) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 C105 119.7(8) . . ?
C102 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C106 C105 C104 119.7(9) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C100 C106 C105 119.1(9) . . ?
C100 C106 H106 120.5 . . ?
C105 C106 H106 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Hf1 N1 B1 -128.8(7) . . . . ?
C9 Hf1 N1 B1 127.6(7) . . . . ?
C8 Hf1 N1 B1 132.8(8) . . . . ?
C2 Hf1 N1 B1 -140.6(8) . . . . ?
C10 Hf1 N1 B1 87.9(8) . . . . ?
C5 Hf1 N1 B1 -86.4(8) . . . . ?
C7 Hf1 N1 B1 103.7(8) . . . . ?
C4 Hf1 N1 B1 -88.5(8) . . . . ?
C6 Hf1 N1 B1 78.5(8) . . . . ?
C1 Hf1 N1 B1 -114.7(8) . . . . ?
N1 Hf1 C1 C5 115.5(9) . . . . ?
C3 Hf1 C1 C5 -78.2(8) . . . . ?
C9 Hf1 C1 C5 -123.0(8) . . . . ?
C8 Hf1 C1 C5 -158.4(8) . . . . ?
C2 Hf1 C1 C5 -117.1(11) . . . . ?
C10 Hf1 C1 C5 -101.0(9) . . . . ?
C7 Hf1 C1 C5 170.6(7) . . . . ?
C4 Hf1 C1 C5 -37.5(7) . . . . ?
C6 Hf1 C1 C5 174.8(9) . . . . ?
B1 Hf1 C1 C5 84.6(9) . . . . ?
N1 Hf1 C1 C2 -127.4(6) . . . . ?
C3 Hf1 C1 C2 38.9(5) . . . . ?
C9 Hf1 C1 C2 -5.9(7) . . . . ?
C8 Hf1 C1 C2 -41.4(6) . . . . ?
C10 Hf1 C1 C2 16.0(8) . . . . ?
C5 Hf1 C1 C2 117.1(11) . . . . ?
C7 Hf1 C1 C2 -72.3(7) . . . . ?
C4 Hf1 C1 C2 79.6(7) . . . . ?
C6 Hf1 C1 C2 -68.1(16) . . . . ?
B1 Hf1 C1 C2 -158.3(6) . . . . ?
C5 C1 C2 C3 -3.9(11) . . . . ?
Hf1 C1 C2 C3 -67.1(6) . . . . ?
C5 C1 C2 Hf1 63.2(8) . . . . ?
N1 Hf1 C2 C3 162.9(5) . . . . ?
C9 Hf1 C2 C3 -73.3(6) . . . . ?
C8 Hf1 C2 C3 -106.0(6) . . . . ?
C10 Hf1 C2 C3 -59.0(6) . . . . ?
C5 Hf1 C2 C3 76.6(6) . . . . ?
C7 Hf1 C2 C3 -119.6(5) . . . . ?
C4 Hf1 C2 C3 35.9(4) . . . . ?
C6 Hf1 C2 C3 -90.2(6) . . . . ?
C1 Hf1 C2 C3 111.8(8) . . . . ?
B1 Hf1 C2 C3 137.7(5) . . . . ?
N1 Hf1 C2 C1 51.0(6) . . . . ?
C3 Hf1 C2 C1 -111.8(8) . . . . ?
C9 Hf1 C2 C1 174.9(6) . . . . ?
C8 Hf1 C2 C1 142.2(6) . . . . ?
C10 Hf1 C2 C1 -170.8(5) . . . . ?
C5 Hf1 C2 C1 -35.2(6) . . . . ?
C7 Hf1 C2 C1 128.6(5) . . . . ?
C4 Hf1 C2 C1 -75.9(6) . . . . ?
C6 Hf1 C2 C1 158.0(5) . . . . ?
B1 Hf1 C2 C1 25.9(7) . . . . ?
C1 C2 C3 C4 0.7(11) . . . . ?
Hf1 C2 C3 C4 -68.7(7) . . . . ?
C1 C2 C3 Hf1 69.4(6) . . . . ?
N1 Hf1 C3 C2 -21.9(7) . . . . ?
C9 Hf1 C3 C2 102.8(6) . . . . ?
C8 Hf1 C3 C2 74.6(6) . . . . ?
C10 Hf1 C3 C2 129.4(5) . . . . ?
C5 Hf1 C3 C2 -78.6(6) . . . . ?
C7 Hf1 C3 C2 80.7(6) . . . . ?
C4 Hf1 C3 C2 -117.0(7) . . . . ?
C6 Hf1 C3 C2 121.9(5) . . . . ?
C1 Hf1 C3 C2 -38.9(5) . . . . ?
B1 Hf1 C3 C2 -67.8(8) . . . . ?
N1 Hf1 C3 C4 95.1(5) . . . . ?
C9 Hf1 C3 C4 -140.2(5) . . . . ?
C8 Hf1 C3 C4 -168.5(4) . . . . ?
C2 Hf1 C3 C4 117.0(7) . . . . ?
C10 Hf1 C3 C4 -113.6(5) . . . . ?
C5 Hf1 C3 C4 38.4(5) . . . . ?
C7 Hf1 C3 C4 -162.3(4) . . . . ?
C6 Hf1 C3 C4 -121.1(5) . . . . ?
C1 Hf1 C3 C4 78.0(5) . . . . ?
B1 Hf1 C3 C4 49.2(6) . . . . ?
C2 C3 C4 C5 2.6(11) . . . . ?
Hf1 C3 C4 C5 -64.5(6) . . . . ?
C2 C3 C4 Hf1 67.0(7) . . . . ?
N1 Hf1 C4 C3 -109.4(5) . . . . ?
C9 Hf1 C4 C3 40.3(5) . . . . ?
C8 Hf1 C4 C3 14.5(6) . . . . ?
C2 Hf1 C4 C3 -36.4(4) . . . . ?
C10 Hf1 C4 C3 73.6(5) . . . . ?
C5 Hf1 C4 C3 -113.2(7) . . . . ?
C7 Hf1 C4 C3 38.6(9) . . . . ?
C6 Hf1 C4 C3 90.4(6) . . . . ?
C1 Hf1 C4 C3 -77.3(5) . . . . ?
B1 Hf1 C4 C3 -148.7(5) . . . . ?
N1 Hf1 C4 C5 3.8(6) . . . . ?
C3 Hf1 C4 C5 113.2(7) . . . . ?
C9 Hf1 C4 C5 153.5(5) . . . . ?
C8 Hf1 C4 C5 127.7(5) . . . . ?
C2 Hf1 C4 C5 76.8(6) . . . . ?
C10 Hf1 C4 C5 -173.2(5) . . . . ?
C7 Hf1 C4 C5 151.8(6) . . . . ?
C6 Hf1 C4 C5 -156.4(4) . . . . ?
C1 Hf1 C4 C5 35.9(5) . . . . ?
B1 Hf1 C4 C5 -35.5(6) . . . . ?
C2 C1 C5 C4 5.7(12) . . . . ?
Hf1 C1 C5 C4 68.0(7) . . . . ?
C2 C1 C5 Hf1 -62.3(7) . . . . ?
C3 C4 C5 C1 -5.1(12) . . . . ?
Hf1 C4 C5 C1 -68.5(8) . . . . ?
C3 C4 C5 Hf1 63.5(7) . . . . ?
N1 Hf1 C5 C1 -61.2(9) . . . . ?
C3 Hf1 C5 C1 77.8(8) . . . . ?
C9 Hf1 C5 C1 79.6(10) . . . . ?
C8 Hf1 C5 C1 32.5(12) . . . . ?
C2 Hf1 C5 C1 36.7(7) . . . . ?
C10 Hf1 C5 C1 126.0(8) . . . . ?
C7 Hf1 C5 C1 -24.7(17) . . . . ?
C4 Hf1 C5 C1 115.6(10) . . . . ?
C6 Hf1 C5 C1 -175.1(8) . . . . ?
B1 Hf1 C5 C1 -95.6(9) . . . . ?
N1 Hf1 C5 C4 -176.9(5) . . . . ?
C3 Hf1 C5 C4 -37.9(5) . . . . ?
C9 Hf1 C5 C4 -36.0(7) . . . . ?
C8 Hf1 C5 C4 -83.1(7) . . . . ?
C2 Hf1 C5 C4 -79.0(6) . . . . ?
C10 Hf1 C5 C4 10.3(7) . . . . ?
C7 Hf1 C5 C4 -140.4(11) . . . . ?
C6 Hf1 C5 C4 69.2(11) . . . . ?
C1 Hf1 C5 C4 -115.6(10) . . . . ?
B1 Hf1 C5 C4 148.7(6) . . . . ?
N1 Hf1 C6 C7 51.2(5) . . . . ?
C3 Hf1 C6 C7 -101.0(6) . . . . ?
C9 Hf1 C6 C7 -77.4(6) . . . . ?
C8 Hf1 C6 C7 -36.7(5) . . . . ?
C2 Hf1 C6 C7 -56.2(8) . . . . ?
C10 Hf1 C6 C7 -114.8(7) . . . . ?
C5 Hf1 C6 C7 164.5(10) . . . . ?
C4 Hf1 C6 C7 -145.2(6) . . . . ?
C1 Hf1 C6 C7 -5.8(17) . . . . ?
B1 Hf1 C6 C7 84.9(6) . . . . ?
N1 Hf1 C6 C10 166.1(4) . . . . ?
C3 Hf1 C6 C10 13.8(6) . . . . ?
C9 Hf1 C6 C10 37.4(4) . . . . ?
C8 Hf1 C6 C10 78.2(5) . . . . ?
C2 Hf1 C6 C10 58.6(6) . . . . ?
C5 Hf1 C6 C10 -80.6(11) . . . . ?
C7 Hf1 C6 C10 114.8(7) . . . . ?
C4 Hf1 C6 C10 -30.3(7) . . . . ?
C1 Hf1 C6 C10 109.1(14) . . . . ?
B1 Hf1 C6 C10 -160.2(5) . . . . ?
C10 C6 C7 C8 -0.8(9) . . . . ?
Hf1 C6 C7 C8 63.4(5) . . . . ?
C10 C6 C7 Hf1 -64.2(5) . . . . ?
N1 Hf1 C7 C6 -126.8(6) . . . . ?
C3 Hf1 C7 C6 105.4(6) . . . . ?
C9 Hf1 C7 C6 78.0(5) . . . . ?
C8 Hf1 C7 C6 116.8(7) . . . . ?
C2 Hf1 C7 C6 142.4(6) . . . . ?
C10 Hf1 C7 C6 37.6(5) . . . . ?
C5 Hf1 C7 C6 -164.6(8) . . . . ?
C4 Hf1 C7 C6 80.2(10) . . . . ?
C1 Hf1 C7 C6 177.9(6) . . . . ?
B1 Hf1 C7 C6 -93.4(6) . . . . ?
N1 Hf1 C7 C8 116.4(5) . . . . ?
C3 Hf1 C7 C8 -11.4(6) . . . . ?
C9 Hf1 C7 C8 -38.8(4) . . . . ?
C2 Hf1 C7 C8 25.6(6) . . . . ?
C10 Hf1 C7 C8 -79.1(5) . . . . ?
C5 Hf1 C7 C8 78.6(11) . . . . ?
C4 Hf1 C7 C8 -36.6(9) . . . . ?
C6 Hf1 C7 C8 -116.8(7) . . . . ?
C1 Hf1 C7 C8 61.1(6) . . . . ?
B1 Hf1 C7 C8 149.9(5) . . . . ?
C6 C7 C8 C9 2.2(9) . . . . ?
Hf1 C7 C8 C9 67.8(5) . . . . ?
C6 C7 C8 Hf1 -65.6(6) . . . . ?
N1 Hf1 C8 C9 -172.0(5) . . . . ?
C3 Hf1 C8 C9 59.3(5) . . . . ?
C2 Hf1 C8 C9 91.1(5) . . . . ?
C10 Hf1 C8 C9 -35.6(5) . . . . ?
C5 Hf1 C8 C9 94.5(7) . . . . ?
C7 Hf1 C8 C9 -111.7(7) . . . . ?
C4 Hf1 C8 C9 51.5(6) . . . . ?
C6 Hf1 C8 C9 -76.2(5) . . . . ?
C1 Hf1 C8 C9 112.2(6) . . . . ?
B1 Hf1 C8 C9 -145.0(5) . . . . ?
N1 Hf1 C8 C7 -60.3(5) . . . . ?
C3 Hf1 C8 C7 171.0(5) . . . . ?
C9 Hf1 C8 C7 111.7(7) . . . . ?
C2 Hf1 C8 C7 -157.2(5) . . . . ?
C10 Hf1 C8 C7 76.1(5) . . . . ?
C5 Hf1 C8 C7 -153.8(5) . . . . ?
C4 Hf1 C8 C7 163.2(4) . . . . ?
C6 Hf1 C8 C7 35.5(4) . . . . ?
C1 Hf1 C8 C7 -136.0(5) . . . . ?
B1 Hf1 C8 C7 -33.2(6) . . . . ?
C7 C8 C9 C10 -2.8(10) . . . . ?
Hf1 C8 C9 C10 66.8(7) . . . . ?
C7 C8 C9 Hf1 -69.6(5) . . . . ?
N1 Hf1 C9 C10 -107.6(6) . . . . ?
C3 Hf1 C9 C10 123.5(6) . . . . ?
C8 Hf1 C9 C10 -117.2(8) . . . . ?
C2 Hf1 C9 C10 155.6(6) . . . . ?
C5 Hf1 C9 C10 122.0(5) . . . . ?
C7 Hf1 C9 C10 -78.2(6) . . . . ?
C4 Hf1 C9 C10 102.7(6) . . . . ?
C6 Hf1 C9 C10 -38.1(5) . . . . ?
C1 Hf1 C9 C10 158.9(5) . . . . ?
B1 Hf1 C9 C10 -65.2(8) . . . . ?
N1 Hf1 C9 C8 9.7(6) . . . . ?
C3 Hf1 C9 C8 -119.3(5) . . . . ?
C2 Hf1 C9 C8 -87.1(5) . . . . ?
C10 Hf1 C9 C8 117.2(8) . . . . ?
C5 Hf1 C9 C8 -120.8(5) . . . . ?
C7 Hf1 C9 C8 39.0(4) . . . . ?
C4 Hf1 C9 C8 -140.1(5) . . . . ?
C6 Hf1 C9 C8 79.1(5) . . . . ?
C1 Hf1 C9 C8 -83.9(6) . . . . ?
B1 Hf1 C9 C8 52.0(7) . . . . ?
C8 C9 C10 C6 2.3(10) . . . . ?
Hf1 C9 C10 C6 68.3(6) . . . . ?
C8 C9 C10 Hf1 -65.9(6) . . . . ?
C7 C6 C10 C9 -0.9(10) . . . . ?
Hf1 C6 C10 C9 -66.3(7) . . . . ?
C7 C6 C10 Hf1 65.4(6) . . . . ?
N1 Hf1 C10 C9 96.2(7) . . . . ?
C3 Hf1 C10 C9 -55.6(6) . . . . ?
C8 Hf1 C10 C9 36.2(5) . . . . ?
C2 Hf1 C10 C9 -27.5(6) . . . . ?
C5 Hf1 C10 C9 -92.9(6) . . . . ?
C7 Hf1 C10 C9 77.1(5) . . . . ?
C4 Hf1 C10 C9 -87.0(6) . . . . ?
C6 Hf1 C10 C9 113.7(7) . . . . ?
C1 Hf1 C10 C9 -37.2(8) . . . . ?
B1 Hf1 C10 C9 136.4(6) . . . . ?
N1 Hf1 C10 C6 -17.5(5) . . . . ?
C3 Hf1 C10 C6 -169.2(5) . . . . ?
C9 Hf1 C10 C6 -113.7(7) . . . . ?
C8 Hf1 C10 C6 -77.5(5) . . . . ?
C2 Hf1 C10 C6 -141.1(5) . . . . ?
C5 Hf1 C10 C6 153.4(4) . . . . ?
C7 Hf1 C10 C6 -36.6(5) . . . . ?
C4 Hf1 C10 C6 159.3(5) . . . . ?
C1 Hf1 C10 C6 -150.8(5) . . . . ?
B1 Hf1 C10 C6 22.7(5) . . . . ?
C16 C11 C12 F1 -179.6(6) . . . . ?
B1 C11 C12 F1 -0.6(12) . . . . ?
C16 C11 C12 C13 -0.9(12) . . . . ?
B1 C11 C12 C13 178.0(8) . . . . ?
F1 C12 C13 F2 -0.1(12) . . . . ?
C11 C12 C13 F2 -178.8(8) . . . . ?
F1 C12 C13 C14 178.0(6) . . . . ?
C11 C12 C13 C14 -0.7(13) . . . . ?
F2 C13 C14 C15 -179.5(8) . . . . ?
C12 C13 C14 C15 2.4(12) . . . . ?
F2 C13 C14 F3 0.5(11) . . . . ?
C12 C13 C14 F3 -177.6(7) . . . . ?
F3 C14 C15 F4 -2.4(14) . . . . ?
C13 C14 C15 F4 177.6(7) . . . . ?
F3 C14 C15 C16 177.5(7) . . . . ?
C13 C14 C15 C16 -2.5(13) . . . . ?
C12 C11 C16 F5 -177.4(7) . . . . ?
B1 C11 C16 F5 3.6(11) . . . . ?
C12 C11 C16 C15 1.0(11) . . . . ?
B1 C11 C16 C15 -178.0(8) . . . . ?
C14 C15 C16 F5 179.2(7) . . . . ?
F4 C15 C16 F5 -0.9(11) . . . . ?
C14 C15 C16 C11 0.7(13) . . . . ?
F4 C15 C16 C11 -179.4(7) . . . . ?
C22 C17 C18 F6 179.8(7) . . . . ?
B1 C17 C18 F6 -5.2(11) . . . . ?
C22 C17 C18 C19 2.2(12) . . . . ?
B1 C17 C18 C19 177.2(8) . . . . ?
F6 C18 C19 F7 1.5(12) . . . . ?
C17 C18 C19 F7 179.2(8) . . . . ?
F6 C18 C19 C20 178.7(7) . . . . ?
C17 C18 C19 C20 -3.6(13) . . . . ?
F7 C19 C20 F8 -0.6(13) . . . . ?
C18 C19 C20 F8 -177.9(7) . . . . ?
F7 C19 C20 C21 -179.3(8) . . . . ?
C18 C19 C20 C21 3.4(13) . . . . ?
F8 C20 C21 F9 0.1(12) . . . . ?
C19 C20 C21 F9 178.8(8) . . . . ?
F8 C20 C21 C22 179.1(7) . . . . ?
C19 C20 C21 C22 -2.2(13) . . . . ?
F9 C21 C22 F10 -0.5(12) . . . . ?
C20 C21 C22 F10 -179.4(7) . . . . ?
F9 C21 C22 C17 179.9(7) . . . . ?
C20 C21 C22 C17 0.9(13) . . . . ?
C18 C17 C22 F10 179.5(7) . . . . ?
B1 C17 C22 F10 4.5(12) . . . . ?
C18 C17 C22 C21 -0.9(12) . . . . ?
B1 C17 C22 C21 -175.9(8) . . . . ?
Hf1 N1 B1 C17 -112.7(7) . . . . ?
Hf1 N1 B1 C11 115.7(6) . . . . ?
C18 C17 B1 N1 145.4(8) . . . . ?
C22 C17 B1 N1 -40.0(12) . . . . ?
C18 C17 B1 C11 -81.5(9) . . . . ?
C22 C17 B1 C11 93.1(9) . . . . ?
C18 C17 B1 Hf1 77.6(9) . . . . ?
C22 C17 B1 Hf1 -107.8(8) . . . . ?
C16 C11 B1 N1 -134.1(7) . . . . ?
C12 C11 B1 N1 47.1(11) . . . . ?
C16 C11 B1 C17 92.1(8) . . . . ?
C12 C11 B1 C17 -86.7(10) . . . . ?
C16 C11 B1 Hf1 -66.4(10) . . . . ?
C12 C11 B1 Hf1 114.7(8) . . . . ?
C3 Hf1 B1 N1 84.8(8) . . . . ?
C9 Hf1 B1 N1 -81.2(9) . . . . ?
C8 Hf1 B1 N1 -53.4(8) . . . . ?
C2 Hf1 B1 N1 48.2(9) . . . . ?
C10 Hf1 B1 N1 -114.7(7) . . . . ?
C5 Hf1 B1 N1 93.5(7) . . . . ?
C7 Hf1 B1 N1 -70.8(7) . . . . ?
C4 Hf1 B1 N1 112.0(7) . . . . ?
C6 Hf1 B1 N1 -102.6(7) . . . . ?
C1 Hf1 B1 N1 62.0(7) . . . . ?
N1 Hf1 B1 C17 103.1(9) . . . . ?
C3 Hf1 B1 C17 -172.1(5) . . . . ?
C9 Hf1 B1 C17 21.9(9) . . . . ?
C8 Hf1 B1 C17 49.7(7) . . . . ?
C2 Hf1 B1 C17 151.3(6) . . . . ?
C10 Hf1 B1 C17 -11.6(7) . . . . ?
C5 Hf1 B1 C17 -163.3(6) . . . . ?
C7 Hf1 B1 C17 32.3(6) . . . . ?
C4 Hf1 B1 C17 -144.9(6) . . . . ?
C6 Hf1 B1 C17 0.5(6) . . . . ?
C1 Hf1 B1 C17 165.1(6) . . . . ?
N1 Hf1 B1 C11 -100.4(12) . . . . ?
C3 Hf1 B1 C11 -15.6(10) . . . . ?
C9 Hf1 B1 C11 178.4(6) . . . . ?
C8 Hf1 B1 C11 -153.9(6) . . . . ?
C2 Hf1 B1 C11 -52.3(8) . . . . ?
C10 Hf1 B1 C11 144.8(7) . . . . ?
C5 Hf1 B1 C11 -6.9(7) . . . . ?
C7 Hf1 B1 C11 -171.2(7) . . . . ?
C4 Hf1 B1 C11 11.6(9) . . . . ?
C6 Hf1 B1 C11 156.9(7) . . . . ?
C1 Hf1 B1 C11 -38.5(7) . . . . ?
C106 C100 C101 C102 0.8(12) . . . . ?
C100 C101 C102 C104 -0.6(11) . . . . ?
C100 C101 C102 C103 -177.9(7) . . . . ?
C101 C102 C104 C105 0.5(11) . . . . ?
C103 C102 C104 C105 177.8(7) . . . . ?
C102 C104 C105 C106 -0.6(12) . . . . ?
C101 C100 C106 C105 -0.9(13) . . . . ?
C104 C105 C106 C100 0.8(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N F5 0.88 2.30 2.980(9) 134 1_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.127