#------------------------------------------------------------------------------
#$Date: 2025-10-30 01:13:42 +0200 (Thu, 30 Oct 2025) $
#$Revision: 303093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576111
loop_
_publ_author_name
'Hansen, Hannah M.'
'Zgrabik, Joshua C.'
'Zacher, Peter A.'
'Schuely, Jacob J.'
'Amano, Emily M.'
'Yang, Mai Yer'
'Unruh, Daniel K.'
'Zuin, Lucia'
'Keith, Jason M.'
'Daly, Scott R.'
_publ_section_title
;
 Direct measurement of covalent three-center, two-electron M--H--B bonding
 in Zr and Hf borohydrides using B K-edge XAS
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06254C
_journal_year                    2025
_chemical_formula_moiety         'C24 H32 B4 Hf'
_chemical_formula_sum            'C24 H32 B4 Hf'
_chemical_formula_weight         542.22
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-06-12 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.369(5)
_cell_angle_beta                 105.709(5)
_cell_angle_gamma                97.202(5)
_cell_formula_units_Z            3
_cell_length_a                   10.1704(10)
_cell_length_b                   13.3855(13)
_cell_length_c                   14.4409(14)
_cell_measurement_reflns_used    8054
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.056
_cell_measurement_theta_min      2.519
_cell_volume                     1850.3(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30704
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.914
_diffrn_reflns_theta_min         1.961
_exptl_absorpt_coefficient_mu    4.235
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.8011.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_preparation       'Salt metathesis'
_exptl_crystal_recrystallization_method 'Cooled concentrated pentane solution'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 5021 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         14040
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0060P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0446
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    0.703
_reflns_Friedel_fraction_max     0.617
_reflns_number_gt                13516
_reflns_number_total             14040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06254c3.cif
_cod_data_source_block           dal2210
_cod_database_code               1576111
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.609
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C46(H46), C92(H92), C93(H93), C94(H94),
 C95(H95), C96(H96), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
  C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C72(H72),
  C73(H73), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86)
2.b Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), B9(H9A,
 H9B,H9C), B10(H10A,H10B,H10C), B11(H11A,H11B,H11C), B12(H12A,H12B,H12C),
 B5(H5A,H5B,H5C), B6(H6A,H6B,H6C), B7(H7A,H7B,H7C), B8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.71119(2) 0.66560(2) 0.58522(2) 0.03014(5) Uani 1 1 d . . . . .
C2 C 0.3157(7) 0.6893(6) 0.8429(5) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.247008 0.729714 0.848842 0.075 Uiso 1 1 calc R U . . .
C4 C 0.3913(7) 0.7044(5) 0.7747(5) 0.0473(15) Uani 1 1 d . . . . .
H4 H 0.371924 0.754570 0.734262 0.057 Uiso 1 1 calc R U . . .
C11 C 1.0034(6) 0.9020(4) 0.6645(5) 0.0396(14) Uani 1 1 d . . . . .
C12 C 1.0941(7) 0.9262(5) 0.7584(6) 0.0529(17) Uani 1 1 d . . . . .
H12 H 1.074634 0.892755 0.808590 0.064 Uiso 1 1 calc R U . . .
C13 C 1.2147(8) 1.0000(6) 0.7799(7) 0.072(2) Uani 1 1 d . . . . .
H13 H 1.274467 1.018089 0.844757 0.087 Uiso 1 1 calc R U . . .
C14 C 1.2455(7) 1.0456(5) 0.7068(7) 0.071(2) Uani 1 1 d . . . . .
H14 H 1.329469 1.092223 0.720242 0.086 Uiso 1 1 calc R U . . .
C15 C 1.1546(8) 1.0237(5) 0.6136(6) 0.062(2) Uani 1 1 d . . . . .
H15 H 1.174362 1.056524 0.563187 0.075 Uiso 1 1 calc R U . . .
C16 C 1.0350(7) 0.9539(4) 0.5946(5) 0.0518(16) Uani 1 1 d . . . . .
H16 H 0.971777 0.940905 0.530814 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4776(6) 0.6755(4) 0.3271(4) 0.0347(12) Uani 1 1 d . . . . .
C22 C 0.3359(6) 0.6673(5) 0.3082(4) 0.0460(15) Uani 1 1 d . . . . .
H22 H 0.295811 0.655258 0.358802 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2500(6) 0.6758(5) 0.2180(4) 0.0470(14) Uani 1 1 d . . . . .
H23 H 0.152603 0.668661 0.206971 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3072(6) 0.6946(5) 0.1451(4) 0.0493(15) Uani 1 1 d . . . . .
H24 H 0.249868 0.703515 0.083817 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4470(8) 0.7007(6) 0.1604(5) 0.064(2) Uani 1 1 d . . . . .
H25 H 0.485873 0.710675 0.108812 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5314(7) 0.6923(6) 0.2503(5) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.628468 0.698079 0.260203 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3431(7) 0.6159(6) 0.8999(5) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.291446 0.604195 0.944421 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5195(6) 0.5736(4) 0.8278(4) 0.0447(13) Uani 1 1 d . . . . .
H29 H 0.589498 0.533686 0.824434 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9077(6) 0.4368(4) 0.6030(4) 0.0347(12) Uani 1 1 d . . . . .
C32 C 1.0349(7) 0.4535(5) 0.6769(4) 0.0491(16) Uani 1 1 d . . . . .
H32 H 1.070932 0.520501 0.712846 0.059 Uiso 1 1 calc R U . . .
C33 C 1.1084(8) 0.3764(6) 0.6986(5) 0.063(2) Uani 1 1 d . . . . .
H33 H 1.194969 0.390677 0.747998 0.076 Uiso 1 1 calc R U . . .
C34 C 1.0576(8) 0.2789(6) 0.6495(6) 0.0596(19) Uani 1 1 d . . . . .
H34 H 1.106987 0.225091 0.667017 0.071 Uiso 1 1 calc R U . . .
C35 C 0.9353(8) 0.2580(5) 0.5747(6) 0.0538(18) Uani 1 1 d . . . . .
H35 H 0.901301 0.190513 0.539618 0.065 Uiso 1 1 calc R U . . .
C36 C 0.8618(6) 0.3371(5) 0.5510(5) 0.0456(16) Uani 1 1 d . . . . .
H36 H 0.778752 0.322965 0.498304 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4934(5) 0.6463(4) 0.7667(4) 0.0369(12) Uani 1 1 d . . . . .
C46 C 0.4442(8) 0.5591(5) 0.8933(5) 0.0608(18) Uani 1 1 d . . . . .
H46 H 0.462960 0.509231 0.934179 0.073 Uiso 1 1 calc R U . . .
B1 B 0.8774(6) 0.8085(5) 0.6375(5) 0.0306(13) Uani 1 1 d . . . . .
H1A H 0.769966 0.840646 0.622572 0.046 Uiso 1 1 calc R U . . .
H1B H 0.889355 0.761700 0.703967 0.046 Uiso 1 1 calc R U . . .
H1C H 0.878494 0.753068 0.565530 0.046 Uiso 1 1 calc R U . . .
B2 B 0.5734(6) 0.6690(5) 0.4309(5) 0.0372(14) Uani 1 1 d . . . . .
H2A H 0.568527 0.740340 0.488699 0.056 Uiso 1 1 calc R U . . .
H2B H 0.690472 0.670815 0.428039 0.056 Uiso 1 1 calc R U . . .
H2C H 0.534335 0.590940 0.455285 0.056 Uiso 1 1 calc R U . . .
B3 B 0.8234(7) 0.5269(5) 0.5885(5) 0.0378(15) Uani 1 1 d . . . . .
H3A H 0.869883 0.582066 0.541673 0.057 Uiso 1 1 calc R U . . .
H3B H 0.831616 0.574620 0.666736 0.057 Uiso 1 1 calc R U . . .
H3C H 0.704145 0.493056 0.546146 0.057 Uiso 1 1 calc R U . . .
B4 B 0.5787(7) 0.6588(5) 0.6914(5) 0.0382(15) Uani 1 1 d . . . . .
H4A H 0.544208 0.584961 0.628208 0.057 Uiso 1 1 calc R U . . .
H4B H 0.700050 0.667207 0.732619 0.057 Uiso 1 1 calc R U . . .
H4C H 0.556847 0.733618 0.655991 0.057 Uiso 1 1 calc R U . . .
Hf3 Hf 0.73999(2) 0.98557(2) 0.91013(2) 0.03208(6) Uani 1 1 d . . . . .
C91 C 0.8677(6) 0.7298(4) 0.9566(4) 0.0356(12) Uani 1 1 d . . . . .
C92 C 0.9458(7) 0.6807(5) 0.9064(5) 0.0449(16) Uani 1 1 d . . . . .
H92 H 0.975221 0.712384 0.858510 0.054 Uiso 1 1 calc R U . . .
C93 C 0.9831(7) 0.5865(5) 0.9231(5) 0.0555(18) Uani 1 1 d . . . . .
H93 H 1.035055 0.554084 0.886216 0.067 Uiso 1 1 calc R U . . .
C94 C 0.9438(6) 0.5409(4) 0.9937(5) 0.0469(15) Uani 1 1 d . . . . .
H94 H 0.970428 0.477435 1.006813 0.056 Uiso 1 1 calc R U . . .
C95 C 0.8663(8) 0.5870(5) 1.0450(5) 0.0578(18) Uani 1 1 d . . . . .
H95 H 0.839146 0.555396 1.093755 0.069 Uiso 1 1 calc R U . . .
C96 C 0.8272(7) 0.6799(4) 1.0261(5) 0.0469(15) Uani 1 1 d . . . . .
H96 H 0.771691 0.710246 1.061352 0.056 Uiso 1 1 calc R U . . .
C101 C 1.0344(6) 1.2207(4) 1.0098(4) 0.0368(13) Uani 1 1 d . . . . .
C102 C 1.1103(6) 1.2531(5) 0.9488(4) 0.0459(14) Uani 1 1 d . . . . .
H102 H 1.094422 1.213850 0.885945 0.055 Uiso 1 1 calc R U . . .
C103 C 1.2095(6) 1.3420(5) 0.9783(5) 0.0490(15) Uani 1 1 d . . . . .
H103 H 1.261234 1.362639 0.936219 0.059 Uiso 1 1 calc R U . . .
C104 C 1.2313(6) 1.3992(5) 1.0684(5) 0.0492(15) Uani 1 1 d . . . . .
H104 H 1.297969 1.460104 1.088281 0.059 Uiso 1 1 calc R U . . .
C105 C 1.1578(6) 1.3697(4) 1.1309(5) 0.0439(14) Uani 1 1 d . . . . .
H105 H 1.174125 1.409661 1.193410 0.053 Uiso 1 1 calc R U . . .
C106 C 1.0590(6) 1.2802(5) 1.1010(4) 0.0392(13) Uani 1 1 d . . . . .
H106 H 1.007982 1.259922 1.143681 0.047 Uiso 1 1 calc R U . . .
C111 C 0.5905(6) 0.9815(4) 0.6321(4) 0.0365(13) Uani 1 1 d . . . . .
C112 C 0.6656(7) 1.0356(6) 0.5812(5) 0.0604(19) Uani 1 1 d . . . . .
H112 H 0.753791 1.075312 0.615056 0.072 Uiso 1 1 calc R U . . .
C113 C 0.6129(8) 1.0316(7) 0.4836(5) 0.073(3) Uani 1 1 d . . . . .
H113 H 0.666038 1.069931 0.451232 0.087 Uiso 1 1 calc R U . . .
C114 C 0.4880(8) 0.9758(7) 0.4295(5) 0.060(2) Uani 1 1 d . . . . .
H114 H 0.454770 0.974279 0.361155 0.072 Uiso 1 1 calc R U . . .
C115 C 0.4115(7) 0.9212(6) 0.4783(5) 0.0529(18) Uani 1 1 d . . . . .
H115 H 0.324291 0.880875 0.443068 0.064 Uiso 1 1 calc R U . . .
C116 C 0.4614(7) 0.9251(5) 0.5775(5) 0.0469(15) Uani 1 1 d . . . . .
H116 H 0.406473 0.888434 0.609791 0.056 Uiso 1 1 calc R U . . .
C121 C 0.4532(6) 1.0172(5) 1.0353(4) 0.0407(13) Uani 1 1 d . . . . .
C122 C 0.4341(6) 1.1129(4) 1.0730(4) 0.0420(13) Uani 1 1 d . . . . .
H122 H 0.496029 1.171041 1.070230 0.050 Uiso 1 1 calc R U . . .
C123 C 0.3291(6) 1.1277(5) 1.1146(4) 0.0463(14) Uani 1 1 d . . . . .
H123 H 0.318786 1.194683 1.139129 0.056 Uiso 1 1 calc R U . . .
C124 C 0.2394(8) 1.0437(6) 1.1198(5) 0.0638(19) Uani 1 1 d . . . . .
H124 H 0.167663 1.053200 1.148984 0.077 Uiso 1 1 calc R U . . .
C125 C 0.2524(9) 0.9462(6) 1.0833(7) 0.079(3) Uani 1 1 d . . . . .
H125 H 0.190528 0.888837 1.087620 0.095 Uiso 1 1 calc R U . . .
C126 C 0.3575(8) 0.9328(5) 1.0400(7) 0.070(2) Uani 1 1 d . . . . .
H126 H 0.365026 0.865884 1.013138 0.085 Uiso 1 1 calc R U . . .
B9 B 0.8190(7) 0.8343(5) 0.9362(5) 0.0374(14) Uani 1 1 d . . . . .
H9A H 0.882814 0.873010 0.887568 0.056 Uiso 1 1 calc R U . . .
H9B H 0.839545 0.890486 1.012307 0.056 Uiso 1 1 calc R U . . .
H9C H 0.697580 0.818896 0.893394 0.056 Uiso 1 1 calc R U . . .
B10 B 0.9190(7) 1.1214(5) 0.9732(5) 0.0397(15) Uani 1 1 d . . . . .
H10A H 0.812261 1.143560 0.927867 0.060 Uiso 1 1 calc R U . . .
H10B H 0.902200 1.086097 1.042232 0.060 Uiso 1 1 calc R U . . .
H10C H 0.955215 1.059543 0.921778 0.060 Uiso 1 1 calc R U . . .
B11 B 0.6512(6) 0.9835(5) 0.7458(5) 0.0363(14) Uani 1 1 d . . . . .
H11A H 0.634888 1.061106 0.789744 0.055 Uiso 1 1 calc R U . . .
H11B H 0.772637 0.979373 0.765132 0.055 Uiso 1 1 calc R U . . .
H11C H 0.592137 0.911606 0.768645 0.055 Uiso 1 1 calc R U . . .
B12 B 0.5702(7) 1.0023(5) 0.9855(5) 0.0396(15) Uani 1 1 d . . . . .
H12A H 0.673620 0.993460 1.045765 0.059 Uiso 1 1 calc R U . . .
H12B H 0.593419 1.075264 0.948373 0.059 Uiso 1 1 calc R U . . .
H12C H 0.533224 0.926936 0.924097 0.059 Uiso 1 1 calc R U . . .
Hf2 Hf 0.31344(2) 0.29553(2) 0.44963(2) 0.02853(5) Uani 1 1 d . . . . .
C51 C 0.1298(6) 0.5322(4) 0.4415(4) 0.0358(12) Uani 1 1 d . . . . .
C52 C 0.1805(6) 0.6168(4) 0.5180(4) 0.0393(13) Uani 1 1 d . . . . .
H52 H 0.251465 0.611926 0.574745 0.047 Uiso 1 1 calc R U . . .
C53 C 0.1279(6) 0.7064(4) 0.5108(5) 0.0438(14) Uani 1 1 d . . . . .
H53 H 0.162388 0.762963 0.562702 0.053 Uiso 1 1 calc R U . . .
C54 C 0.0248(7) 0.7141(5) 0.4281(5) 0.0461(16) Uani 1 1 d . . . . .
H54 H -0.009873 0.776425 0.422549 0.055 Uiso 1 1 calc R U . . .
C55 C -0.0269(7) 0.6326(5) 0.3549(5) 0.0502(16) Uani 1 1 d . . . . .
H55 H -0.098600 0.637782 0.298606 0.060 Uiso 1 1 calc R U . . .
C56 C 0.0248(7) 0.5417(5) 0.3620(5) 0.0461(15) Uani 1 1 d . . . . .
H56 H -0.013301 0.484986 0.310666 0.055 Uiso 1 1 calc R U . . .
C61 C 0.5689(6) 0.3297(5) 0.2947(4) 0.0382(13) Uani 1 1 d . . . . .
C62 C 0.6588(7) 0.2636(6) 0.2812(5) 0.0518(17) Uani 1 1 d . . . . .
H62 H 0.661712 0.205149 0.312219 0.062 Uiso 1 1 calc R U . . .
C63 C 0.7452(8) 0.2814(6) 0.2227(5) 0.0591(19) Uani 1 1 d . . . . .
H63 H 0.805449 0.234621 0.213817 0.071 Uiso 1 1 calc R U . . .
C64 C 0.7441(7) 0.3655(6) 0.1782(5) 0.0567(19) Uani 1 1 d . . . . .
H64 H 0.804527 0.378273 0.139496 0.068 Uiso 1 1 calc R U . . .
C65 C 0.6552(7) 0.4305(6) 0.1901(5) 0.0584(18) Uani 1 1 d . . . . .
H65 H 0.652645 0.488444 0.158288 0.070 Uiso 1 1 calc R U . . .
C66 C 0.5689(6) 0.4141(5) 0.2472(4) 0.0470(14) Uani 1 1 d . . . . .
H66 H 0.508152 0.461092 0.254461 0.056 Uiso 1 1 calc R U . . .
C71 C 0.0363(6) 0.0531(5) 0.3329(4) 0.0368(14) Uani 1 1 d . . . . .
C72 C 0.0652(7) -0.0382(5) 0.2914(4) 0.0460(14) Uani 1 1 d . . . . .
H72 H 0.158953 -0.045095 0.297970 0.055 Uiso 1 1 calc R U . . .
C73 C -0.0389(8) -0.1197(5) 0.2405(5) 0.0577(17) Uani 1 1 d . . . . .
H73 H -0.015981 -0.181075 0.212999 0.069 Uiso 1 1 calc R U . . .
C74 C -0.1759(8) -0.1109(5) 0.2301(5) 0.064(2) Uani 1 1 d . . . . .
H74 H -0.247447 -0.166169 0.195173 0.077 Uiso 1 1 calc R U . . .
C75 C -0.2086(8) -0.0217(7) 0.2706(6) 0.076(3) Uani 1 1 d . . . . .
H75 H -0.302536 -0.015193 0.263686 0.091 Uiso 1 1 calc R U . . .
C76 C -0.1027(7) 0.0586(6) 0.3216(5) 0.0619(19) Uani 1 1 d . . . . .
H76 H -0.126236 0.119479 0.349837 0.074 Uiso 1 1 calc R U . . .
C81 C 0.5259(6) 0.2939(4) 0.7164(4) 0.0332(12) Uani 1 1 d . . . . .
C82 C 0.6693(6) 0.3055(5) 0.7362(4) 0.0446(14) Uani 1 1 d . . . . .
H82 H 0.709499 0.307886 0.684176 0.054 Uiso 1 1 calc R U . . .
C83 C 0.7540(6) 0.3136(5) 0.8303(4) 0.0531(16) Uani 1 1 d . . . . .
H83 H 0.851546 0.320300 0.842478 0.064 Uiso 1 1 calc R U . . .
C84 C 0.6978(7) 0.3118(5) 0.9059(4) 0.0501(16) Uani 1 1 d . . . . .
H84 H 0.756294 0.318576 0.970702 0.060 Uiso 1 1 calc R U . . .
C85 C 0.5571(7) 0.3005(5) 0.8884(5) 0.0455(16) Uani 1 1 d . . . . .
H85 H 0.517970 0.299426 0.941101 0.055 Uiso 1 1 calc R U . . .
C86 C 0.4711(7) 0.2903(5) 0.7929(4) 0.0406(14) Uani 1 1 d . . . . .
H86 H 0.373469 0.280812 0.780949 0.049 Uiso 1 1 calc R U . . .
B5 B 0.2003(6) 0.4342(5) 0.4451(5) 0.0341(14) Uani 1 1 d . . . . .
H5A H 0.167283 0.386569 0.502485 0.051 Uiso 1 1 calc R U . . .
H5B H 0.323864 0.459217 0.469825 0.051 Uiso 1 1 calc R U . . .
H5C H 0.163525 0.382101 0.365610 0.051 Uiso 1 1 calc R U . . .
B6 B 0.4668(7) 0.3115(5) 0.3585(5) 0.0352(14) Uani 1 1 d . . . . .
H6A H 0.504967 0.373555 0.432144 0.053 Uiso 1 1 calc R U . . .
H6B H 0.465859 0.227263 0.378619 0.053 Uiso 1 1 calc R U . . .
H6C H 0.352166 0.319990 0.313160 0.053 Uiso 1 1 calc R U . . .
B7 B 0.1533(7) 0.1483(5) 0.3836(5) 0.0325(14) Uani 1 1 d . . . . .
H7A H 0.161932 0.203697 0.325640 0.049 Uiso 1 1 calc R U . . .
H7B H 0.261998 0.119863 0.412981 0.049 Uiso 1 1 calc R U . . .
H7C H 0.125092 0.193956 0.450819 0.049 Uiso 1 1 calc R U . . .
B8 B 0.4334(7) 0.2902(5) 0.6081(5) 0.0350(14) Uani 1 1 d . . . . .
H8A H 0.313323 0.269331 0.603722 0.052 Uiso 1 1 calc R U . . .
H8B H 0.462402 0.226329 0.554260 0.052 Uiso 1 1 calc R U . . .
H8C H 0.454146 0.371979 0.584326 0.052 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
B1 Hf1 B2 109.9(2) . . ?
B1 Hf1 B3 107.2(2) . . ?
B1 Hf1 B4 109.4(2) . . ?
B2 Hf1 B4 110.0(2) . . ?
B3 Hf1 B2 111.7(2) . . ?
B3 Hf1 B4 108.6(2) . . ?
C4 C2 H2 120.4 . . ?
C28 C2 H2 120.4 . . ?
C28 C2 C4 119.2(7) . . ?
C2 C4 H4 119.7 . . ?
C43 C4 C2 120.6(7) . . ?
C43 C4 H4 119.7 . . ?
C12 C11 B1 120.2(5) . . ?
C16 C11 C12 117.6(6) . . ?
C16 C11 B1 121.9(6) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 118.7 . . ?
C15 C16 C11 122.6(7) . . ?
C15 C16 H16 118.7 . . ?
C22 C21 C26 116.6(5) . . ?
C22 C21 B2 121.5(5) . . ?
C26 C21 B2 121.9(5) . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(6) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(6) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.4(6) . . ?
C25 C26 H26 119.3 . . ?
C2 C28 H28 119.7 . . ?
C2 C28 C46 120.7(6) . . ?
C46 C28 H28 119.7 . . ?
C43 C29 H29 119.7 . . ?
C46 C29 H29 119.7 . . ?
C46 C29 C43 120.6(6) . . ?
C32 C31 B3 119.1(5) . . ?
C36 C31 C32 116.3(6) . . ?
C36 C31 B3 124.5(5) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.1(6) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(7) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.5(6) . . ?
C35 C36 H36 119.3 . . ?
C4 C43 C29 118.1(5) . . ?
C4 C43 B4 122.7(6) . . ?
C29 C43 B4 119.2(5) . . ?
C28 C46 C29 120.8(7) . . ?
C28 C46 H46 119.6 . . ?
C29 C46 H46 119.6 . . ?
Hf1 B1 H1A 75.6 . . ?
Hf1 B1 H1B 72.9 . . ?
Hf1 B1 H1C 63.3 . . ?
C11 B1 Hf1 172.6(4) . . ?
C11 B1 H1A 109.5 . . ?
C11 B1 H1B 109.5 . . ?
C11 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
Hf1 B2 H2A 68.2 . . ?
Hf1 B2 H2B 71.7 . . ?
Hf1 B2 H2C 71.7 . . ?
C21 B2 Hf1 177.7(5) . . ?
C21 B2 H2A 109.5 . . ?
C21 B2 H2B 109.5 . . ?
C21 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
Hf1 B3 H3A 72.7 . . ?
Hf1 B3 H3B 64.4 . . ?
Hf1 B3 H3C 74.7 . . ?
C31 B3 Hf1 173.7(5) . . ?
C31 B3 H3A 109.5 . . ?
C31 B3 H3B 109.5 . . ?
C31 B3 H3C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
Hf1 B4 H4A 68.6 . . ?
Hf1 B4 H4B 67.9 . . ?
Hf1 B4 H4C 75.2 . . ?
C43 B4 Hf1 175.3(5) . . ?
C43 B4 H4A 109.5 . . ?
C43 B4 H4B 109.5 . . ?
C43 B4 H4C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
B10 Hf3 B9 110.2(2) . . ?
B11 Hf3 B9 109.8(2) . . ?
B11 Hf3 B10 108.7(2) . . ?
B11 Hf3 B12 109.8(2) . . ?
B12 Hf3 B9 108.5(2) . . ?
B12 Hf3 B10 109.8(2) . . ?
C92 C91 C96 116.4(5) . . ?
C92 C91 B9 123.7(5) . . ?
C96 C91 B9 119.9(5) . . ?
C91 C92 H92 118.7 . . ?
C91 C92 C93 122.6(6) . . ?
C93 C92 H92 118.7 . . ?
C92 C93 H93 120.4 . . ?
C94 C93 C92 119.3(6) . . ?
C94 C93 H93 120.4 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0(6) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 119.9 . . ?
C94 C95 C96 120.2(6) . . ?
C96 C95 H95 119.9 . . ?
C91 C96 H96 119.2 . . ?
C95 C96 C91 121.6(6) . . ?
C95 C96 H96 119.2 . . ?
C102 C101 B10 120.3(6) . . ?
C106 C101 C102 118.1(6) . . ?
C106 C101 B10 121.6(6) . . ?
C101 C102 H102 119.4 . . ?
C101 C102 C103 121.3(6) . . ?
C103 C102 H102 119.4 . . ?
C102 C103 H103 120.3 . . ?
C104 C103 C102 119.4(6) . . ?
C104 C103 H103 120.3 . . ?
C103 C104 H104 119.5 . . ?
C103 C104 C105 121.0(6) . . ?
C105 C104 H104 119.5 . . ?
C104 C105 H105 120.3 . . ?
C104 C105 C106 119.4(6) . . ?
C106 C105 H105 120.3 . . ?
C101 C106 C105 120.9(6) . . ?
C101 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C112 C111 C116 116.6(6) . . ?
C112 C111 B11 121.0(5) . . ?
C116 C111 B11 122.4(5) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 C111 120.2(7) . . ?
C113 C112 H112 119.9 . . ?
C112 C113 H113 118.2 . . ?
C112 C113 C114 123.6(7) . . ?
C114 C113 H113 118.2 . . ?
C113 C114 H114 121.3 . . ?
C113 C114 C115 117.3(6) . . ?
C115 C114 H114 121.3 . . ?
C114 C115 H115 119.9 . . ?
C116 C115 C114 120.3(6) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 H116 119.0 . . ?
C115 C116 C111 122.0(6) . . ?
C115 C116 H116 119.0 . . ?
C122 C121 C126 116.6(6) . . ?
C122 C121 B12 122.1(6) . . ?
C126 C121 B12 121.2(6) . . ?
C121 C122 H122 118.5 . . ?
C123 C122 C121 123.0(6) . . ?
C123 C122 H122 118.5 . . ?
C122 C123 H123 120.5 . . ?
C124 C123 C122 119.0(6) . . ?
C124 C123 H123 120.5 . . ?
C123 C124 H124 119.5 . . ?
C123 C124 C125 121.0(6) . . ?
C125 C124 H124 119.5 . . ?
C124 C125 H125 120.4 . . ?
C124 C125 C126 119.3(7) . . ?
C126 C125 H125 120.4 . . ?
C121 C126 H126 119.4 . . ?
C125 C126 C121 121.2(7) . . ?
C125 C126 H126 119.4 . . ?
Hf3 B9 H9A 73.2 . . ?
Hf3 B9 H9B 69.4 . . ?
Hf3 B9 H9C 69.0 . . ?
C91 B9 Hf3 177.3(5) . . ?
C91 B9 H9A 109.5 . . ?
C91 B9 H9B 109.5 . . ?
C91 B9 H9C 109.5 . . ?
H9A B9 H9B 109.5 . . ?
H9A B9 H9C 109.5 . . ?
H9B B9 H9C 109.5 . . ?
Hf3 B10 H10A 65.5 . . ?
Hf3 B10 H10B 74.4 . . ?
Hf3 B10 H10C 71.8 . . ?
C101 B10 Hf3 174.7(4) . . ?
C101 B10 H10A 109.5 . . ?
C101 B10 H10B 109.5 . . ?
C101 B10 H10C 109.5 . . ?
H10A B10 H10B 109.5 . . ?
H10A B10 H10C 109.5 . . ?
H10B B10 H10C 109.5 . . ?
Hf3 B11 H11A 70.9 . . ?
Hf3 B11 H11B 70.2 . . ?
Hf3 B11 H11C 70.4 . . ?
C111 B11 Hf3 179.6(5) . . ?
C111 B11 H11A 109.5 . . ?
C111 B11 H11B 109.5 . . ?
C111 B11 H11C 109.5 . . ?
H11A B11 H11B 109.5 . . ?
H11A B11 H11C 109.5 . . ?
H11B B11 H11C 109.5 . . ?
Hf3 B12 H12A 71.8 . . ?
Hf3 B12 H12B 68.6 . . ?
Hf3 B12 H12C 71.3 . . ?
C121 B12 Hf3 178.0(5) . . ?
C121 B12 H12A 109.5 . . ?
C121 B12 H12B 109.5 . . ?
C121 B12 H12C 109.5 . . ?
H12A B12 H12B 109.5 . . ?
H12A B12 H12C 109.5 . . ?
H12B B12 H12C 109.5 . . ?
B5 Hf2 B6 108.8(2) . . ?
B5 Hf2 B7 109.2(2) . . ?
B6 Hf2 B7 109.4(2) . . ?
B8 Hf2 B5 109.8(2) . . ?
B8 Hf2 B6 109.3(2) . . ?
B8 Hf2 B7 110.4(2) . . ?
C52 C51 B5 120.3(5) . . ?
C56 C51 C52 117.8(5) . . ?
C56 C51 B5 121.8(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.1(6) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(6) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 121.4(6) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C62 C61 C66 117.0(6) . . ?
C62 C61 B6 122.8(6) . . ?
C66 C61 B6 120.2(5) . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121.0(7) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.7(8) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.9(6) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.3(6) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.1(6) . . ?
C65 C66 H66 119.4 . . ?
C72 C71 C76 116.5(6) . . ?
C72 C71 B7 122.1(6) . . ?
C76 C71 B7 121.3(6) . . ?
C71 C72 H72 118.9 . . ?
C73 C72 C71 122.1(6) . . ?
C73 C72 H72 119.0 . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.7(6) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 119.9(6) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.4(7) . . ?
C76 C75 H75 120.3 . . ?
C71 C76 H76 118.8 . . ?
C75 C76 C71 122.4(7) . . ?
C75 C76 H76 118.8 . . ?
C82 C81 B8 119.3(5) . . ?
C86 C81 C82 118.1(5) . . ?
C86 C81 B8 122.6(5) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.1(6) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(6) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.1(6) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.8(6) . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C85 120.9(6) . . ?
C81 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
Hf2 B5 H5A 72.8 . . ?
Hf2 B5 H5B 67.8 . . ?
Hf2 B5 H5C 71.0 . . ?
C51 B5 Hf2 177.1(4) . . ?
C51 B5 H5A 109.5 . . ?
C51 B5 H5B 109.5 . . ?
C51 B5 H5C 109.5 . . ?
H5A B5 H5B 109.5 . . ?
H5A B5 H5C 109.5 . . ?
H5B B5 H5C 109.5 . . ?
Hf2 B6 H6A 69.0 . . ?
Hf2 B6 H6B 74.4 . . ?
Hf2 B6 H6C 68.2 . . ?
C61 B6 Hf2 176.1(5) . . ?
C61 B6 H6A 109.5 . . ?
C61 B6 H6B 109.5 . . ?
C61 B6 H6C 109.5 . . ?
H6A B6 H6B 109.5 . . ?
H6A B6 H6C 109.5 . . ?
H6B B6 H6C 109.5 . . ?
Hf2 B7 H7A 66.6 . . ?
Hf2 B7 H7B 74.8 . . ?
Hf2 B7 H7C 70.3 . . ?
C71 B7 Hf2 175.2(5) . . ?
C71 B7 H7A 109.5 . . ?
C71 B7 H7B 109.5 . . ?
C71 B7 H7C 109.5 . . ?
H7A B7 H7B 109.5 . . ?
H7A B7 H7C 109.5 . . ?
H7B B7 H7C 109.5 . . ?
Hf2 B8 H8A 74.8 . . ?
Hf2 B8 H8B 70.8 . . ?
Hf2 B8 H8C 66.1 . . ?
C81 B8 Hf2 175.0(4) . . ?
C81 B8 H8A 109.5 . . ?
C81 B8 H8B 109.5 . . ?
C81 B8 H8C 109.5 . . ?
H8A B8 H8B 109.5 . . ?
H8A B8 H8C 109.5 . . ?
H8B B8 H8C 109.5 . . ?
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 B1 2.284(6) . ?
Hf1 B2 2.299(6) . ?
Hf1 B3 2.296(7) . ?
Hf1 B4 2.302(6) . ?
C2 H2 0.9500 . ?
C2 C4 1.423(9) . ?
C2 C28 1.368(11) . ?
C4 H4 0.9500 . ?
C4 C43 1.393(8) . ?
C11 C12 1.389(9) . ?
C11 C16 1.380(8) . ?
C11 B1 1.601(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(9) . ?
C16 H16 0.9500 . ?
C21 C22 1.379(8) . ?
C21 C26 1.393(8) . ?
C21 B2 1.571(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(9) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C46 1.369(10) . ?
C29 H29 0.9500 . ?
C29 C43 1.399(8) . ?
C29 C46 1.386(8) . ?
C31 C32 1.408(8) . ?
C31 C36 1.400(8) . ?
C31 B3 1.569(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(10) . ?
C36 H36 0.9500 . ?
C43 B4 1.577(8) . ?
C46 H46 0.9500 . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
Hf3 B9 2.308(6) . ?
Hf3 B10 2.302(7) . ?
Hf3 B11 2.294(6) . ?
Hf3 B12 2.295(7) . ?
C91 C92 1.382(8) . ?
C91 C96 1.397(8) . ?
C91 B9 1.577(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.393(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.374(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.368(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(9) . ?
C96 H96 0.9500 . ?
C101 C102 1.393(8) . ?
C101 C106 1.392(8) . ?
C101 B10 1.586(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.397(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.368(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.383(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.400(8) . ?
C106 H106 0.9500 . ?
C111 C112 1.396(8) . ?
C111 C116 1.398(9) . ?
C111 B11 1.585(8) . ?
C112 H112 0.9500 . ?
C112 C113 1.357(9) . ?
C113 H113 0.9500 . ?
C113 C114 1.363(11) . ?
C114 H114 0.9500 . ?
C114 C115 1.386(10) . ?
C115 H115 0.9500 . ?
C115 C116 1.375(9) . ?
C116 H116 0.9500 . ?
C121 C122 1.385(8) . ?
C121 C126 1.416(9) . ?
C121 B12 1.569(8) . ?
C122 H122 0.9500 . ?
C122 C123 1.382(8) . ?
C123 H123 0.9500 . ?
C123 C124 1.379(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.380(10) . ?
C125 H125 0.9500 . ?
C125 C126 1.396(10) . ?
C126 H126 0.9500 . ?
B9 H9A 1.2000 . ?
B9 H9B 1.2000 . ?
B9 H9C 1.2000 . ?
B10 H10A 1.2000 . ?
B10 H10B 1.2000 . ?
B10 H10C 1.2000 . ?
B11 H11A 1.2000 . ?
B11 H11B 1.2000 . ?
B11 H11C 1.2000 . ?
B12 H12A 1.2000 . ?
B12 H12B 1.2000 . ?
B12 H12C 1.2000 . ?
Hf2 B5 2.303(6) . ?
Hf2 B6 2.305(6) . ?
Hf2 B7 2.305(6) . ?
Hf2 B8 2.299(6) . ?
C51 C52 1.412(8) . ?
C51 C56 1.372(8) . ?
C51 B5 1.572(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.357(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(9) . ?
C56 H56 0.9500 . ?
C61 C62 1.383(9) . ?
C61 C66 1.395(8) . ?
C61 B6 1.580(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.366(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.360(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(8) . ?
C66 H66 0.9500 . ?
C71 C72 1.392(9) . ?
C71 C76 1.392(9) . ?
C71 B7 1.576(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.379(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(10) . ?
C76 H76 0.9500 . ?
C81 C82 1.393(8) . ?
C81 C86 1.369(8) . ?
C81 B8 1.582(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.363(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.369(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.398(9) . ?
C86 H86 0.9500 . ?
B5 H5A 1.2000 . ?
B5 H5B 1.2000 . ?
B5 H5C 1.2000 . ?
B6 H6A 1.2000 . ?
B6 H6B 1.2000 . ?
B6 H6C 1.2000 . ?
B7 H7A 1.2000 . ?
B7 H7B 1.2000 . ?
B7 H7C 1.2000 . ?
B8 H8A 1.2000 . ?
B8 H8B 1.2000 . ?
B8 H8C 1.2000 . ?
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
C2 C4 C43 C29 -0.3(9) . . . . ?
C2 C4 C43 B4 179.1(6) . . . . ?
C2 C28 C46 C29 -1.0(10) . . . . ?
C4 C2 C28 C46 1.6(11) . . . . ?
C11 C12 C13 C14 -2.4(12) . . . . ?
C12 C11 C16 C15 3.2(10) . . . . ?
C12 C13 C14 C15 3.8(12) . . . . ?
C13 C14 C15 C16 -1.7(11) . . . . ?
C14 C15 C16 C11 -1.9(11) . . . . ?
C16 C11 C12 C13 -1.0(10) . . . . ?
C21 C22 C23 C24 -1.0(10) . . . . ?
C22 C21 C26 C25 0.3(11) . . . . ?
C22 C23 C24 C25 2.7(10) . . . . ?
C23 C24 C25 C26 -2.8(12) . . . . ?
C24 C25 C26 C21 1.3(13) . . . . ?
C26 C21 C22 C23 -0.5(10) . . . . ?
C28 C2 C4 C43 -0.9(10) . . . . ?
C31 C32 C33 C34 -1.4(11) . . . . ?
C32 C31 C36 C35 3.0(9) . . . . ?
C32 C33 C34 C35 3.0(11) . . . . ?
C33 C34 C35 C36 -1.5(11) . . . . ?
C34 C35 C36 C31 -1.6(10) . . . . ?
C36 C31 C32 C33 -1.6(9) . . . . ?
C43 C29 C46 C28 -0.2(10) . . . . ?
C46 C29 C43 C4 0.9(9) . . . . ?
C46 C29 C43 B4 -178.6(5) . . . . ?
B1 C11 C12 C13 172.2(7) . . . . ?
B1 C11 C16 C15 -169.9(6) . . . . ?
B2 C21 C22 C23 178.0(6) . . . . ?
B2 C21 C26 C25 -178.2(7) . . . . ?
B3 C31 C32 C33 174.7(6) . . . . ?
B3 C31 C36 C35 -173.0(6) . . . . ?
C91 C92 C93 C94 -1.4(11) . . . . ?
C92 C91 C96 C95 1.4(9) . . . . ?
C92 C93 C94 C95 1.4(10) . . . . ?
C93 C94 C95 C96 -0.1(10) . . . . ?
C94 C95 C96 C91 -1.4(11) . . . . ?
C96 C91 C92 C93 0.0(10) . . . . ?
C101 C102 C103 C104 -0.8(9) . . . . ?
C102 C101 C106 C105 -0.4(9) . . . . ?
C102 C103 C104 C105 0.7(9) . . . . ?
C103 C104 C105 C106 -0.4(9) . . . . ?
C104 C105 C106 C101 0.3(9) . . . . ?
C106 C101 C102 C103 0.6(9) . . . . ?
C111 C112 C113 C114 -0.7(14) . . . . ?
C112 C111 C116 C115 1.3(10) . . . . ?
C112 C113 C114 C115 0.6(14) . . . . ?
C113 C114 C115 C116 0.5(12) . . . . ?
C114 C115 C116 C111 -1.4(11) . . . . ?
C116 C111 C112 C113 -0.2(11) . . . . ?
C121 C122 C123 C124 0.6(9) . . . . ?
C122 C121 C126 C125 -1.9(12) . . . . ?
C122 C123 C124 C125 -0.8(11) . . . . ?
C123 C124 C125 C126 -0.4(14) . . . . ?
C124 C125 C126 C121 1.8(15) . . . . ?
C126 C121 C122 C123 0.7(9) . . . . ?
B9 C91 C92 C93 -177.5(6) . . . . ?
B9 C91 C96 C95 179.0(6) . . . . ?
B10 C101 C102 C103 178.0(6) . . . . ?
B10 C101 C106 C105 -177.7(5) . . . . ?
B11 C111 C112 C113 178.9(7) . . . . ?
B11 C111 C116 C115 -177.9(6) . . . . ?
B12 C121 C122 C123 178.0(6) . . . . ?
B12 C121 C126 C125 -179.2(8) . . . . ?
C51 C52 C53 C54 -0.2(9) . . . . ?
C52 C51 C56 C55 2.3(10) . . . . ?
C52 C53 C54 C55 1.5(10) . . . . ?
C53 C54 C55 C56 -0.9(10) . . . . ?
C54 C55 C56 C51 -1.0(11) . . . . ?
C56 C51 C52 C53 -1.7(9) . . . . ?
C61 C62 C63 C64 0.7(11) . . . . ?
C62 C61 C66 C65 -0.3(9) . . . . ?
C62 C63 C64 C65 -1.4(11) . . . . ?
C63 C64 C65 C66 1.2(11) . . . . ?
C64 C65 C66 C61 -0.3(10) . . . . ?
C66 C61 C62 C63 0.1(10) . . . . ?
C71 C72 C73 C74 0.1(10) . . . . ?
C72 C71 C76 C75 -0.9(11) . . . . ?
C72 C73 C74 C75 -0.3(11) . . . . ?
C73 C74 C75 C76 0.0(12) . . . . ?
C74 C75 C76 C71 0.7(13) . . . . ?
C76 C71 C72 C73 0.5(10) . . . . ?
C81 C82 C83 C84 -1.0(10) . . . . ?
C82 C81 C86 C85 1.5(9) . . . . ?
C82 C83 C84 C85 1.1(10) . . . . ?
C83 C84 C85 C86 0.1(10) . . . . ?
C84 C85 C86 C81 -1.5(10) . . . . ?
C86 C81 C82 C83 -0.3(9) . . . . ?
B5 C51 C52 C53 173.7(5) . . . . ?
B5 C51 C56 C55 -173.0(6) . . . . ?
B6 C61 C62 C63 178.7(6) . . . . ?
B6 C61 C66 C65 -178.9(6) . . . . ?
B7 C71 C72 C73 -175.3(6) . . . . ?
B7 C71 C76 C75 174.9(7) . . . . ?
B8 C81 C82 C83 177.2(6) . . . . ?
B8 C81 C86 C85 -175.9(6) . . . . ?
