#------------------------------------------------------------------------------
#$Date: 2025-10-30 01:13:42 +0200 (Thu, 30 Oct 2025) $
#$Revision: 303093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576117.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_1576117
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         'C60 H104 B4 Hf'
_chemical_formula_sum            'C60 H104 B4 Hf'
_chemical_formula_weight         1047.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-12 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.9750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.2122(13)
_cell_length_b                   20.4002(11)
_cell_length_c                   25.5853(16)
_cell_measurement_reflns_used    8052
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.253
_cell_measurement_theta_min      3.223
_cell_volume                     12048.3(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            218411
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    1.765
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.484(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         33770
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0185P)²+26.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                32215
_reflns_number_total             33770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06254c3.cif
_cod_data_source_block           mo_dal23_37
_cod_database_code               1576117
_shelx_shelxl_version_number     2019/3
_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   0.820
_shelx_estimated_absorpt_t_min   0.626
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.516(5)
 0.484(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
3. Restrained distances
 H7B-H97 = H8D-H112 = H8F-H115
 2.1 with sigma of 0.02
 C4-C13 \\sim C4-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-C15 \\sim C13A-C15A
 with sigma of 0.02
 C4-C14 \\sim C4-C14A
 with sigma of 0.04
 C4-C15 \\sim C4-C15A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C19-C28 \\sim C19-C28A
 with sigma of 0.02
 C30-C28 \\sim C30A-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C19-C30 \\sim C19-C30A
 with sigma of 0.04
 C19-C29 \\sim C19-C29A
 with sigma of 0.04
 C30-C29 \\sim C30A-C29A
 with sigma of 0.04
 C34-C43 \\sim C34-C43A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C43-C45 \\sim C43A-C45A
 with sigma of 0.02
 C34-C44 \\sim C34-C44A
 with sigma of 0.04
 C34-C45 \\sim C34-C45A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C28 \\sim C29 \\sim C30 \\sim C28A \\sim C29A \\sim C30A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C34 \\sim C43 \\sim C44 \\sim C45 \\sim C43A \\sim C44A \\sim C45A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C13, C14, C15, C13A, C14A, C15A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C29, C30, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C43, C44, C45, C43A, C44A, C45A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45A)=
 Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(3)
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C22(H22), C25(H25), C37(H37), C40(H40), C52(H52), C55(H55),
 C58(H58), C13(H13), C28(H28), C43(H43), C13A(H13A), C28A(H28A), C43A(H43A),
 C67(H67), C70(H70), C73(H73), C82(H82), C85(H85), C88(H88), C97(H97),
 C100(H100), C103(H103), C112(H112), C115(H115), C118(H118)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C33(H33), C35(H35), C48(H48), C50(H50),
 C63(H63), C65(H65), C78(H78), C80(H80), C93(H93), C95(H95), C108(H108),
 C110(H110)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), B1(H1A,H1B,H1C),
  B2(H2A,H2B,H2C), B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C44A(H44D,H44E,H44F), C45A(H45D,
 H45E,H45F), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C104(H10G,H10H,H10I), C105(H10J,
 H10K,H10L), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C116(H11J,H11K,H11L),
 C117(H11M,H11N,H11O), C119(H11P,H11Q,H11R), C120(H12D,H12E,H12F), B5(H5A,H5B,
 H5C), B6(H6A,H6B,H6C), B7(H7A,H7B,H7C), B8(H8D,H8E,H8F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.54764(2) 0.32102(2) 0.43507(2) 0.01449(4) Uani 1 1 d . . . . .
C1 C 0.3884(2) 0.3708(2) 0.3152(2) 0.0209(9) Uani 1 1 d . . . . .
C2 C 0.3762(2) 0.4101(2) 0.2636(2) 0.0219(9) Uani 1 1 d . . . . .
C3 C 0.3187(2) 0.4259(2) 0.2189(3) 0.0344(13) Uani 1 1 d . . . . .
H3 H 0.310866 0.452107 0.184597 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2732(2) 0.4043(3) 0.2236(3) 0.0443(16) Uani 1 1 d D . . . .
C5 C 0.2847(3) 0.3673(3) 0.2739(3) 0.0420(15) Uani 1 1 d . . . . .
H5 H 0.253329 0.353093 0.277360 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3417(2) 0.3498(2) 0.3205(3) 0.0280(11) Uani 1 1 d . . . . .
C7 C 0.3525(3) 0.3086(3) 0.3750(3) 0.0345(13) Uani 1 1 d . . . . .
H7 H 0.391527 0.321065 0.410611 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3557(3) 0.2348(3) 0.3616(3) 0.0378(13) Uani 1 1 d . . . . .
H8A H 0.317187 0.219425 0.329506 0.057 Uiso 1 1 calc R U . . .
H8B H 0.369410 0.209258 0.399251 0.057 Uiso 1 1 calc R U . . .
H8C H 0.382679 0.229331 0.347454 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3097(4) 0.3179(3) 0.3957(5) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.308610 0.364253 0.405107 0.079 Uiso 1 1 calc R U . . .
H9B H 0.321969 0.291483 0.432643 0.079 Uiso 1 1 calc R U . . .
H9C H 0.271014 0.303955 0.362713 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4244(2) 0.4337(2) 0.2547(2) 0.0235(9) Uani 1 1 d . . . . .
H10 H 0.460513 0.437057 0.296390 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4354(2) 0.3829(2) 0.2178(2) 0.0310(10) Uani 1 1 d . . . . .
H11A H 0.446533 0.341091 0.239982 0.047 Uiso 1 1 calc R U . . .
H11B H 0.466608 0.398333 0.212543 0.047 Uiso 1 1 calc R U . . .
H11C H 0.399970 0.376876 0.177241 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4134(3) 0.5010(2) 0.2241(3) 0.0374(12) Uani 1 1 d . . . . .
H12A H 0.381826 0.497789 0.180873 0.056 Uiso 1 1 calc R U . . .
H12B H 0.448655 0.516183 0.226377 0.056 Uiso 1 1 calc R U . . .
H12C H 0.402721 0.532285 0.245561 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5767(2) 0.2869(2) 0.5989(2) 0.0234(9) Uani 1 1 d . . . . .
C17 C 0.5396(3) 0.2510(2) 0.6107(2) 0.0279(11) Uani 1 1 d . . . . .
C18 C 0.5550(3) 0.2412(2) 0.6720(3) 0.0333(12) Uani 1 1 d . . . . .
H18 H 0.529866 0.216862 0.679902 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6057(3) 0.2661(3) 0.7208(3) 0.0380(13) Uani 1 1 d D . . . .
C20 C 0.6423(3) 0.3018(3) 0.7093(3) 0.0342(12) Uani 1 1 d . . . . .
H20 H 0.677091 0.319429 0.742761 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6287(3) 0.3121(2) 0.6491(3) 0.0300(12) Uani 1 1 d . . . . .
C22 C 0.6723(3) 0.3513(3) 0.6404(3) 0.0389(13) Uani 1 1 d . . . . .
H22 H 0.671326 0.332303 0.603882 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6532(3) 0.4220(3) 0.6250(3) 0.0531(16) Uani 1 1 d . . . . .
H23A H 0.612220 0.423570 0.592026 0.080 Uiso 1 1 calc R U . . .
H23B H 0.676485 0.444067 0.611388 0.080 Uiso 1 1 calc R U . . .
H23C H 0.658522 0.444109 0.661683 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7344(3) 0.3478(4) 0.6939(3) 0.0617(19) Uani 1 1 d . . . . .
H24A H 0.738282 0.371531 0.729227 0.093 Uiso 1 1 calc R U . . .
H24B H 0.759823 0.367820 0.681980 0.093 Uiso 1 1 calc R U . . .
H24C H 0.745471 0.301891 0.705222 0.093 Uiso 1 1 calc R U . . .
C25 C 0.4833(2) 0.2204(3) 0.5573(3) 0.0317(12) Uani 1 1 d . . . . .
H25 H 0.468823 0.249566 0.520626 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4964(3) 0.1535(3) 0.5407(3) 0.0398(13) Uani 1 1 d . . . . .
H26A H 0.508927 0.123141 0.575168 0.060 Uiso 1 1 calc R U . . .
H26B H 0.527312 0.158080 0.532033 0.060 Uiso 1 1 calc R U . . .
H26C H 0.461474 0.136327 0.504069 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4347(3) 0.2132(3) 0.5699(3) 0.0500(16) Uani 1 1 d . . . . .
H27A H 0.399302 0.198678 0.532229 0.075 Uiso 1 1 calc R U . . .
H27B H 0.427686 0.255518 0.582894 0.075 Uiso 1 1 calc R U . . .
H27C H 0.445854 0.180738 0.602536 0.075 Uiso 1 1 calc R U . . .
C31 C 0.6467(2) 0.4638(2) 0.4468(2) 0.0201(8) Uani 1 1 d . . . . .
C32 C 0.7020(2) 0.4509(2) 0.4565(2) 0.0224(9) Uani 1 1 d . . . . .
C33 C 0.7373(2) 0.5025(3) 0.4609(3) 0.0300(11) Uani 1 1 d . . . . .
H33 H 0.774764 0.493456 0.468608 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7189(3) 0.5673(2) 0.4545(3) 0.0372(13) Uani 1 1 d D U . . .
C35 C 0.6640(3) 0.5799(2) 0.4435(3) 0.0359(12) Uani 1 1 d . . . . .
H35 H 0.651099 0.623947 0.439119 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6273(2) 0.5289(2) 0.4386(2) 0.0276(10) Uani 1 1 d . . . . .
C37 C 0.5669(2) 0.5451(2) 0.4237(3) 0.0347(12) Uani 1 1 d . . . . .
H37 H 0.543605 0.504009 0.407241 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5669(3) 0.5634(3) 0.4815(3) 0.0492(15) Uani 1 1 d . . . . .
H38A H 0.588880 0.604006 0.498904 0.074 Uiso 1 1 calc R U . . .
H38B H 0.584813 0.528069 0.511873 0.074 Uiso 1 1 calc R U . . .
H38C H 0.526910 0.569890 0.470815 0.074 Uiso 1 1 calc R U . . .
C39 C 0.5359(3) 0.5971(3) 0.3741(3) 0.0458(14) Uani 1 1 d . . . . .
H39A H 0.495132 0.599260 0.361816 0.069 Uiso 1 1 calc R U . . .
H39B H 0.538202 0.585816 0.338246 0.069 Uiso 1 1 calc R U . . .
H39C H 0.554246 0.639798 0.390297 0.069 Uiso 1 1 calc R U . . .
C40 C 0.7241(2) 0.3807(2) 0.4644(2) 0.0268(10) Uani 1 1 d . . . . .
H40 H 0.689502 0.351999 0.439233 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7524(3) 0.3587(3) 0.5320(3) 0.0400(14) Uani 1 1 d . . . . .
H41A H 0.759485 0.311360 0.534960 0.060 Uiso 1 1 calc R U . . .
H41B H 0.726418 0.368898 0.546626 0.060 Uiso 1 1 calc R U . . .
H41C H 0.789180 0.381870 0.557500 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7654(3) 0.3690(3) 0.4419(3) 0.0397(13) Uani 1 1 d . . . . .
H42A H 0.802006 0.391913 0.469008 0.060 Uiso 1 1 calc R U . . .
H42B H 0.747859 0.385668 0.399768 0.060 Uiso 1 1 calc R U . . .
H42C H 0.772808 0.321899 0.442462 0.060 Uiso 1 1 calc R U . . .
C46 C 0.58839(19) 0.1653(2) 0.3786(2) 0.0204(8) Uani 1 1 d . . . . .
C47 C 0.60968(19) 0.1699(2) 0.3384(2) 0.0217(9) Uani 1 1 d . . . . .
C48 C 0.6205(2) 0.1136(2) 0.3168(2) 0.0264(9) Uani 1 1 d . . . . .
H48 H 0.634013 0.117239 0.289427 0.032 Uiso 1 1 calc R U . . .
C49 C 0.6126(2) 0.0519(2) 0.3334(2) 0.0266(10) Uani 1 1 d . . . . .
C50 C 0.5931(2) 0.0468(2) 0.3736(2) 0.0275(9) Uani 1 1 d . . . . .
H50 H 0.587619 0.004569 0.385441 0.033 Uiso 1 1 calc R U . . .
C51 C 0.5812(2) 0.1026(2) 0.3971(2) 0.0219(9) Uani 1 1 d . . . . .
C52 C 0.5583(2) 0.0944(2) 0.4396(3) 0.0290(12) Uani 1 1 d . . . . .
H52 H 0.562223 0.137572 0.459923 0.035 Uiso 1 1 calc R U . . .
C53 C 0.5923(2) 0.0432(2) 0.4906(2) 0.0298(10) Uani 1 1 d . . . . .
H53A H 0.590771 0.000768 0.471894 0.045 Uiso 1 1 calc R U . . .
H53B H 0.575066 0.039114 0.515744 0.045 Uiso 1 1 calc R U . . .
H53C H 0.632758 0.057263 0.516714 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4938(2) 0.0764(3) 0.4024(3) 0.0366(13) Uani 1 1 d . . . . .
H54A H 0.471818 0.111601 0.373070 0.055 Uiso 1 1 calc R U . . .
H54B H 0.479908 0.070623 0.430462 0.055 Uiso 1 1 calc R U . . .
H54C H 0.488427 0.035506 0.379860 0.055 Uiso 1 1 calc R U . . .
C55 C 0.6202(2) 0.2374(2) 0.3192(2) 0.0243(9) Uani 1 1 d . . . . .
H55 H 0.628017 0.269326 0.352423 0.029 Uiso 1 1 calc R U . . .
C56 C 0.6714(2) 0.2398(3) 0.3108(2) 0.0323(11) Uani 1 1 d . . . . .
H56A H 0.705800 0.221940 0.347530 0.048 Uiso 1 1 calc R U . . .
H56B H 0.678765 0.285282 0.304615 0.048 Uiso 1 1 calc R U . . .
H56C H 0.662688 0.213589 0.274719 0.048 Uiso 1 1 calc R U . . .
C57 C 0.5649(2) 0.2593(3) 0.2602(2) 0.0332(12) Uani 1 1 d . . . . .
H57A H 0.556152 0.228943 0.226721 0.050 Uiso 1 1 calc R U . . .
H57B H 0.570309 0.303564 0.249156 0.050 Uiso 1 1 calc R U . . .
H57C H 0.532619 0.259577 0.266991 0.050 Uiso 1 1 calc R U . . .
C58 C 0.6257(2) -0.0096(2) 0.3090(3) 0.0331(11) Uani 1 1 d . . . . .
H58 H 0.614159 -0.048274 0.324039 0.040 Uiso 1 1 calc R U . . .
C59 C 0.6910(2) -0.0150(3) 0.3352(3) 0.0385(12) Uani 1 1 d . . . . .
H59A H 0.699236 -0.056652 0.322233 0.058 Uiso 1 1 calc R U . . .
H59B H 0.712144 -0.013292 0.380312 0.058 Uiso 1 1 calc R U . . .
H59C H 0.703395 0.021429 0.319853 0.058 Uiso 1 1 calc R U . . .
C60 C 0.5898(3) -0.0112(3) 0.2384(3) 0.0481(15) Uani 1 1 d . . . . .
H60A H 0.548778 -0.005140 0.223759 0.072 Uiso 1 1 calc R U . . .
H60B H 0.595126 -0.053631 0.223999 0.072 Uiso 1 1 calc R U . . .
H60C H 0.602605 0.023997 0.222228 0.072 Uiso 1 1 calc R U . . .
B1 B 0.4528(2) 0.3509(2) 0.3645(2) 0.0184(9) Uani 1 1 d . . . . .
H1A H 0.475408 0.393964 0.401803 0.028 Uiso 1 1 calc R U . . .
H1B H 0.478990 0.342264 0.339349 0.028 Uiso 1 1 calc R U . . .
H1C H 0.452894 0.301349 0.389825 0.028 Uiso 1 1 calc R U . . .
B2 B 0.5616(2) 0.2990(2) 0.5308(2) 0.0217(10) Uani 1 1 d . . . . .
H2A H 0.537654 0.350839 0.512662 0.033 Uiso 1 1 calc R U . . .
H2B H 0.530305 0.256073 0.497892 0.033 Uiso 1 1 calc R U . . .
H2C H 0.605414 0.299061 0.530221 0.033 Uiso 1 1 calc R U . . .
B3 B 0.6072(2) 0.4058(2) 0.4437(2) 0.0202(9) Uani 1 1 d . . . . .
H3A H 0.579893 0.422993 0.465733 0.030 Uiso 1 1 calc R U . . .
H3B H 0.637045 0.359841 0.471998 0.030 Uiso 1 1 calc R U . . .
H3C H 0.574686 0.390307 0.390932 0.030 Uiso 1 1 calc R U . . .
B4 B 0.5720(2) 0.2289(2) 0.4017(2) 0.0187(9) Uani 1 1 d . . . . .
H4A H 0.527285 0.219785 0.399381 0.028 Uiso 1 1 calc R U . . .
H4B H 0.566530 0.274440 0.369393 0.028 Uiso 1 1 calc R U . . .
H4C H 0.609684 0.240559 0.453870 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2124(3) 0.4231(4) 0.1676(4) 0.0331(19) Uani 0.686(16) 1 d D U P A 1
H13 H 0.214085 0.428792 0.129746 0.040 Uiso 0.686(16) 1 calc R U P A 1
C14 C 0.1948(5) 0.4885(6) 0.1845(5) 0.051(3) Uani 0.686(16) 1 d D U P A 1
H14A H 0.221706 0.523205 0.189161 0.077 Uiso 0.686(16) 1 calc R U P A 1
H14B H 0.196122 0.483070 0.223285 0.077 Uiso 0.686(16) 1 calc R U P A 1
H14C H 0.155368 0.500416 0.151658 0.077 Uiso 0.686(16) 1 calc R U P A 1
C15 C 0.1685(7) 0.3720(8) 0.1570(9) 0.069(5) Uani 0.686(16) 1 d D U P A 1
H15A H 0.179834 0.329800 0.148296 0.104 Uiso 0.686(16) 1 calc R U P A 1
H15B H 0.130454 0.384831 0.121963 0.104 Uiso 0.686(16) 1 calc R U P A 1
H15C H 0.166346 0.367965 0.193975 0.104 Uiso 0.686(16) 1 calc R U P A 1
C28 C 0.6233(4) 0.2537(3) 0.7877(3) 0.0370(15) Uani 0.845(9) 1 d D U P B 1
H28 H 0.665393 0.264355 0.815014 0.044 Uiso 0.845(9) 1 calc R U P B 1
C29 C 0.6145(5) 0.1842(3) 0.8005(3) 0.062(2) Uani 0.845(9) 1 d D U P B 1
H29A H 0.634376 0.154349 0.787695 0.093 Uiso 0.845(9) 1 calc R U P B 1
H29B H 0.572964 0.174128 0.777473 0.093 Uiso 0.845(9) 1 calc R U P B 1
H29C H 0.630317 0.178858 0.844714 0.093 Uiso 0.845(9) 1 calc R U P B 1
C30 C 0.5893(4) 0.3006(4) 0.8037(4) 0.046(2) Uani 0.845(9) 1 d D U P B 1
H30A H 0.598985 0.345955 0.799982 0.069 Uiso 0.845(9) 1 calc R U P B 1
H30B H 0.599530 0.292509 0.846073 0.069 Uiso 0.845(9) 1 calc R U P B 1
H30C H 0.547713 0.293420 0.775340 0.069 Uiso 0.845(9) 1 calc R U P B 1
C43 C 0.7448(15) 0.6251(14) 0.4366(13) 0.048(4) Uani 0.233(14) 1 d D U P C 1
H43 H 0.711340 0.656299 0.417559 0.058 Uiso 0.233(14) 1 calc R U P C 1
C44 C 0.7531(19) 0.615(2) 0.3849(15) 0.053(5) Uani 0.233(14) 1 d D U P C 1
H44A H 0.772943 0.572802 0.390350 0.080 Uiso 0.233(14) 1 calc R U P C 1
H44B H 0.776599 0.650373 0.383691 0.080 Uiso 0.233(14) 1 calc R U P C 1
H44C H 0.715329 0.613865 0.346138 0.080 Uiso 0.233(14) 1 calc R U P C 1
C45 C 0.7817(15) 0.6552(15) 0.4972(12) 0.060(6) Uani 0.233(14) 1 d D U P C 1
H45A H 0.765747 0.646109 0.522946 0.090 Uiso 0.233(14) 1 calc R U P C 1
H45B H 0.783183 0.702698 0.492404 0.090 Uiso 0.233(14) 1 calc R U P C 1
H45C H 0.820864 0.636966 0.516754 0.090 Uiso 0.233(14) 1 calc R U P C 1
C13A C 0.2066(6) 0.4199(8) 0.1947(8) 0.035(4) Uani 0.314(16) 1 d D U P A 2
H13A H 0.195579 0.421244 0.226275 0.042 Uiso 0.314(16) 1 calc R U P A 2
C14A C 0.1752(14) 0.3612(14) 0.1456(16) 0.040(5) Uani 0.314(16) 1 d D U P A 2
H14D H 0.196718 0.352021 0.125459 0.060 Uiso 0.314(16) 1 calc R U P A 2
H14E H 0.135515 0.374123 0.114498 0.060 Uiso 0.314(16) 1 calc R U P A 2
H14F H 0.174421 0.321714 0.166973 0.060 Uiso 0.314(16) 1 calc R U P A 2
C15A C 0.1965(11) 0.4828(11) 0.1620(11) 0.049(5) Uani 0.314(16) 1 d D U P A 2
H15D H 0.219775 0.517186 0.191579 0.073 Uiso 0.314(16) 1 calc R U P A 2
H15E H 0.155338 0.494294 0.141163 0.073 Uiso 0.314(16) 1 calc R U P A 2
H15F H 0.207547 0.478588 0.131367 0.073 Uiso 0.314(16) 1 calc R U P A 2
C28A C 0.6207(17) 0.2747(19) 0.7874(12) 0.050(6) Uani 0.155(9) 1 d D U P B 2
H28A H 0.628030 0.321264 0.801795 0.060 Uiso 0.155(9) 1 calc R U P B 2
C29A C 0.6729(16) 0.231(2) 0.8234(15) 0.056(7) Uani 0.155(9) 1 d D U P B 2
H29D H 0.704995 0.247617 0.820356 0.084 Uiso 0.155(9) 1 calc R U P B 2
H29E H 0.663138 0.186262 0.806423 0.084 Uiso 0.155(9) 1 calc R U P B 2
H29F H 0.684323 0.229862 0.866714 0.084 Uiso 0.155(9) 1 calc R U P B 2
C30A C 0.5720(17) 0.242(2) 0.7917(18) 0.059(6) Uani 0.155(9) 1 d D U P B 2
H30D H 0.536677 0.268262 0.769279 0.089 Uiso 0.155(9) 1 calc R U P B 2
H30E H 0.583788 0.238298 0.834992 0.089 Uiso 0.155(9) 1 calc R U P B 2
H30F H 0.564552 0.197914 0.773420 0.089 Uiso 0.155(9) 1 calc R U P B 2
C43A C 0.7629(4) 0.6216(4) 0.4637(5) 0.0414(19) Uani 0.767(14) 1 d D U P C 2
H43A H 0.801560 0.608210 0.499534 0.050 Uiso 0.767(14) 1 calc R U P C 2
C44A C 0.7495(4) 0.6881(4) 0.4783(4) 0.046(2) Uani 0.767(14) 1 d D U P C 2
H44D H 0.713463 0.704637 0.442626 0.069 Uiso 0.767(14) 1 calc R U P C 2
H44E H 0.781233 0.718319 0.488207 0.069 Uiso 0.767(14) 1 calc R U P C 2
H44F H 0.744891 0.684683 0.513761 0.069 Uiso 0.767(14) 1 calc R U P C 2
C45A C 0.7675(6) 0.6214(6) 0.4080(6) 0.058(3) Uani 0.767(14) 1 d D U P C 2
H45D H 0.780395 0.578157 0.403355 0.088 Uiso 0.767(14) 1 calc R U P C 2
H45E H 0.795516 0.654709 0.412657 0.088 Uiso 0.767(14) 1 calc R U P C 2
H45F H 0.729514 0.631274 0.371339 0.088 Uiso 0.767(14) 1 calc R U P C 2
Hf2 Hf 0.46091(2) 0.69058(2) 0.55501(2) 0.01415(4) Uani 1 1 d . . . . .
C61 C 0.3579(2) 0.5500(2) 0.5385(2) 0.0205(9) Uani 1 1 d . . . . .
C62 C 0.3745(2) 0.4845(2) 0.5395(2) 0.0229(9) Uani 1 1 d . . . . .
C63 C 0.3397(2) 0.4336(2) 0.5382(2) 0.0273(10) Uani 1 1 d . . . . .
H63 H 0.351248 0.389500 0.538750 0.033 Uiso 1 1 calc R U . . .
C64 C 0.2889(2) 0.4457(2) 0.5360(3) 0.0295(11) Uani 1 1 d . . . . .
C65 C 0.2719(2) 0.5104(2) 0.5342(3) 0.0272(11) Uani 1 1 d . . . . .
H65 H 0.236767 0.519055 0.532343 0.033 Uiso 1 1 calc R U . . .
C66 C 0.3052(2) 0.5632(2) 0.5349(2) 0.0212(9) Uani 1 1 d . . . . .
C67 C 0.2850(2) 0.6335(2) 0.5299(2) 0.0244(9) Uani 1 1 d . . . . .
H67 H 0.320184 0.661781 0.553083 0.029 Uiso 1 1 calc R U . . .
C68 C 0.2525(3) 0.6553(3) 0.4630(3) 0.0335(12) Uani 1 1 d . . . . .
H68A H 0.277654 0.650526 0.446546 0.050 Uiso 1 1 calc R U . . .
H68B H 0.240946 0.701245 0.460223 0.050 Uiso 1 1 calc R U . . .
H68C H 0.217881 0.627994 0.438983 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2465(2) 0.6464(3) 0.5563(3) 0.0353(12) Uani 1 1 d . . . . .
H69A H 0.210173 0.621896 0.532294 0.053 Uiso 1 1 calc R U . . .
H69B H 0.237975 0.693368 0.553918 0.053 Uiso 1 1 calc R U . . .
H69C H 0.266774 0.632138 0.599356 0.053 Uiso 1 1 calc R U . . .
C70 C 0.4299(2) 0.4685(2) 0.5389(2) 0.0290(10) Uani 1 1 d . . . . .
H70 H 0.460033 0.501333 0.566001 0.035 Uiso 1 1 calc R U . . .
C71 C 0.4193(3) 0.4760(3) 0.4743(3) 0.0384(12) Uani 1 1 d . . . . .
H71A H 0.391141 0.443171 0.446888 0.058 Uiso 1 1 calc R U . . .
H71B H 0.455879 0.469705 0.476050 0.058 Uiso 1 1 calc R U . . .
H71C H 0.404269 0.520005 0.458633 0.058 Uiso 1 1 calc R U . . .
C72 C 0.4549(3) 0.4010(3) 0.5635(3) 0.0422(14) Uani 1 1 d . . . . .
H72A H 0.460560 0.395327 0.604416 0.063 Uiso 1 1 calc R U . . .
H72B H 0.492212 0.396704 0.566604 0.063 Uiso 1 1 calc R U . . .
H72C H 0.428111 0.367491 0.535517 0.063 Uiso 1 1 calc R U . . .
C73 C 0.2529(3) 0.3887(3) 0.5362(3) 0.0398(14) Uani 1 1 d . . . . .
H73 H 0.278190 0.348996 0.549494 0.048 Uiso 1 1 calc R U . . .
C74 C 0.2026(3) 0.3756(4) 0.4719(4) 0.065(2) Uani 1 1 d . . . . .
H74A H 0.176718 0.413672 0.456967 0.097 Uiso 1 1 calc R U . . .
H74B H 0.181285 0.337004 0.472128 0.097 Uiso 1 1 calc R U . . .
H74C H 0.217088 0.367548 0.444587 0.097 Uiso 1 1 calc R U . . .
C75 C 0.2335(3) 0.3973(3) 0.5813(4) 0.0558(19) Uani 1 1 d . . . . .
H75A H 0.267224 0.406413 0.622348 0.084 Uiso 1 1 calc R U . . .
H75B H 0.214496 0.357066 0.582595 0.084 Uiso 1 1 calc R U . . .
H75C H 0.206166 0.433964 0.568080 0.084 Uiso 1 1 calc R U . . .
C76 C 0.4357(2) 0.71865(19) 0.3915(2) 0.0187(8) Uani 1 1 d . . . . .
C77 C 0.4657(2) 0.7653(2) 0.3779(2) 0.0205(9) Uani 1 1 d . . . . .
C78 C 0.4566(2) 0.7680(2) 0.3186(2) 0.0223(9) Uani 1 1 d . . . . .
H78 H 0.478100 0.798469 0.310449 0.027 Uiso 1 1 calc R U . . .
C79 C 0.4170(2) 0.7274(2) 0.2716(2) 0.0211(9) Uani 1 1 d . . . . .
C80 C 0.3862(2) 0.6838(2) 0.2846(2) 0.0209(9) Uani 1 1 d . . . . .
H80 H 0.358243 0.656464 0.252511 0.025 Uiso 1 1 calc R U . . .
C81 C 0.3946(2) 0.67811(19) 0.3432(2) 0.0199(10) Uani 1 1 d . . . . .
C82 C 0.3574(2) 0.6294(2) 0.3534(2) 0.0240(9) Uani 1 1 d . . . . .
H82 H 0.375906 0.624294 0.398941 0.029 Uiso 1 1 calc R U . . .
C83 C 0.2973(3) 0.6570(3) 0.3283(4) 0.0560(18) Uani 1 1 d . . . . .
H83A H 0.300174 0.699131 0.348134 0.084 Uiso 1 1 calc R U . . .
H83B H 0.274698 0.626278 0.336914 0.084 Uiso 1 1 calc R U . . .
H83C H 0.278035 0.663300 0.283730 0.084 Uiso 1 1 calc R U . . .
C84 C 0.3548(3) 0.5614(3) 0.3271(3) 0.0400(13) Uani 1 1 d . . . . .
H84A H 0.333854 0.563953 0.282040 0.060 Uiso 1 1 calc R U . . .
H84B H 0.334731 0.531218 0.339371 0.060 Uiso 1 1 calc R U . . .
H84C H 0.394281 0.545516 0.342981 0.060 Uiso 1 1 calc R U . . .
C85 C 0.5094(2) 0.8123(2) 0.4263(2) 0.0286(11) Uani 1 1 d . . . . .
H85 H 0.497229 0.819964 0.456525 0.034 Uiso 1 1 calc R U . . .
C86 C 0.5106(3) 0.8790(3) 0.4002(3) 0.0507(17) Uani 1 1 d . . . . .
H86A H 0.532305 0.910088 0.434067 0.076 Uiso 1 1 calc R U . . .
H86B H 0.470889 0.894867 0.373118 0.076 Uiso 1 1 calc R U . . .
H86C H 0.529428 0.874819 0.376636 0.076 Uiso 1 1 calc R U . . .
C87 C 0.5691(2) 0.7808(4) 0.4616(3) 0.0484(16) Uani 1 1 d . . . . .
H87A H 0.566083 0.736872 0.475180 0.073 Uiso 1 1 calc R U . . .
H87B H 0.595052 0.807718 0.497686 0.073 Uiso 1 1 calc R U . . .
H87C H 0.584602 0.777588 0.434824 0.073 Uiso 1 1 calc R U . . .
C88 C 0.4085(2) 0.7321(2) 0.2080(2) 0.0262(10) Uani 1 1 d . . . . .
H88 H 0.437977 0.763472 0.210831 0.031 Uiso 1 1 calc R U . . .
C89 C 0.3484(2) 0.7600(3) 0.1613(2) 0.0384(12) Uani 1 1 d . . . . .
H89A H 0.318467 0.730725 0.158340 0.058 Uiso 1 1 calc R U . . .
H89B H 0.344086 0.763506 0.120856 0.058 Uiso 1 1 calc R U . . .
H89C H 0.344352 0.803459 0.174834 0.058 Uiso 1 1 calc R U . . .
C90 C 0.4175(3) 0.6668(3) 0.1853(3) 0.0371(14) Uani 1 1 d . . . . .
H90A H 0.455055 0.648415 0.216568 0.056 Uiso 1 1 calc R U . . .
H90B H 0.416575 0.673717 0.146936 0.056 Uiso 1 1 calc R U . . .
H90C H 0.386550 0.636364 0.177895 0.056 Uiso 1 1 calc R U . . .
C91 C 0.42947(19) 0.85457(19) 0.6110(2) 0.0187(8) Uani 1 1 d . . . . .
C92 C 0.4301(2) 0.9130(2) 0.5813(2) 0.0214(9) Uani 1 1 d . . . . .
C93 C 0.4155(2) 0.9728(2) 0.5967(2) 0.0268(9) Uani 1 1 d . . . . .
H93 H 0.416032 1.011728 0.576575 0.032 Uiso 1 1 calc R U . . .
C94 C 0.4001(2) 0.9767(2) 0.6404(2) 0.0270(9) Uani 1 1 d . . . . .
C95 C 0.4003(2) 0.9199(2) 0.6701(2) 0.0254(10) Uani 1 1 d . . . . .
H95 H 0.390199 0.922129 0.700336 0.030 Uiso 1 1 calc R U . . .
C96 C 0.41503(18) 0.8590(2) 0.65645(19) 0.0200(8) Uani 1 1 d . . . . .
C97 C 0.4125(2) 0.7992(2) 0.6907(2) 0.0233(9) Uani 1 1 d . . . . .
H97 H 0.439257 0.765468 0.690803 0.028 Uiso 1 1 calc DR U . . .
C98 C 0.3521(2) 0.7691(2) 0.6582(2) 0.0322(11) Uani 1 1 d . . . . .
H98A H 0.324506 0.801341 0.656355 0.048 Uiso 1 1 calc R U . . .
H98B H 0.352379 0.730429 0.681166 0.048 Uiso 1 1 calc R U . . .
H98C H 0.340527 0.756106 0.616363 0.048 Uiso 1 1 calc R U . . .
C99 C 0.4330(2) 0.8135(2) 0.7582(2) 0.0301(10) Uani 1 1 d . . . . .
H99A H 0.470301 0.836440 0.778040 0.045 Uiso 1 1 calc R U . . .
H99B H 0.437504 0.772157 0.779808 0.045 Uiso 1 1 calc R U . . .
H99C H 0.404345 0.841030 0.759811 0.045 Uiso 1 1 calc R U . . .
C100 C 0.4499(2) 0.9137(2) 0.5361(2) 0.0271(11) Uani 1 1 d . . . . .
H100 H 0.438968 0.870326 0.514718 0.033 Uiso 1 1 calc R U . . .
C101 C 0.5165(3) 0.9188(3) 0.5702(3) 0.0375(13) Uani 1 1 d . . . . .
H10A H 0.528763 0.912965 0.540675 0.056 Uiso 1 1 calc R U . . .
H10B H 0.534161 0.884629 0.601837 0.056 Uiso 1 1 calc R U . . .
H10C H 0.528995 0.961985 0.589637 0.056 Uiso 1 1 calc R U . . .
C102 C 0.4223(3) 0.9660(2) 0.4859(2) 0.0354(12) Uani 1 1 d . . . . .
H10D H 0.437449 1.009213 0.504046 0.053 Uiso 1 1 calc R U . . .
H10E H 0.380173 0.965437 0.466913 0.053 Uiso 1 1 calc R U . . .
H10F H 0.431567 0.956886 0.454436 0.053 Uiso 1 1 calc R U . . .
C103 C 0.3822(2) 1.0421(2) 0.6551(3) 0.0366(12) Uani 1 1 d . . . . .
H103 H 0.385621 1.076818 0.629526 0.044 Uiso 1 1 calc R U . . .
C104 C 0.3192(2) 1.0401(3) 0.6376(3) 0.0377(12) Uani 1 1 d . . . . .
H10G H 0.294166 1.030166 0.593568 0.057 Uiso 1 1 calc R U . . .
H10H H 0.308482 1.082801 0.646176 0.057 Uiso 1 1 calc R U . . .
H10I H 0.314609 1.006141 0.661697 0.057 Uiso 1 1 calc R U . . .
C105 C 0.4231(3) 1.0606(3) 0.7231(3) 0.0481(15) Uani 1 1 d . . . . .
H10J H 0.419420 1.028304 0.749169 0.072 Uiso 1 1 calc R U . . .
H10K H 0.412731 1.104126 0.730537 0.072 Uiso 1 1 calc R U . . .
H10L H 0.463115 1.061221 0.732922 0.072 Uiso 1 1 calc R U . . .
C106 C 0.6177(2) 0.6289(2) 0.6745(2) 0.0202(9) Uani 1 1 d . . . . .
C107 C 0.6651(2) 0.6538(2) 0.6716(2) 0.0253(10) Uani 1 1 d . . . . .
C108 C 0.7212(2) 0.6375(3) 0.7175(3) 0.0313(11) Uani 1 1 d . . . . .
H108 H 0.752505 0.655501 0.715692 0.038 Uiso 1 1 calc R U . . .
C109 C 0.7335(2) 0.5960(2) 0.7660(2) 0.0276(10) Uani 1 1 d . . . . .
C110 C 0.6869(2) 0.5689(2) 0.7664(2) 0.0260(10) Uani 1 1 d . . . . .
H110 H 0.694069 0.538661 0.797911 0.031 Uiso 1 1 calc R U . . .
C111 C 0.6300(2) 0.5848(2) 0.7220(2) 0.0217(9) Uani 1 1 d . . . . .
C112 C 0.5823(2) 0.5511(2) 0.7268(2) 0.0258(10) Uani 1 1 d . . . . .
H112 H 0.545646 0.575961 0.699730 0.031 Uiso 1 1 calc DR U . . .
C113 C 0.5924(3) 0.5512(3) 0.7909(2) 0.0425(14) Uani 1 1 d . . . . .
H11D H 0.624225 0.521298 0.817304 0.064 Uiso 1 1 calc R U . . .
H11E H 0.557063 0.536757 0.788897 0.064 Uiso 1 1 calc R U . . .
H11F H 0.602318 0.595632 0.807934 0.064 Uiso 1 1 calc R U . . .
C114 C 0.5721(3) 0.4808(3) 0.7017(3) 0.0510(15) Uani 1 1 d . . . . .
H11G H 0.605144 0.453276 0.730206 0.076 Uiso 1 1 calc R U . . .
H11H H 0.568024 0.480945 0.661298 0.076 Uiso 1 1 calc R U . . .
H11I H 0.536711 0.463332 0.697672 0.076 Uiso 1 1 calc R U . . .
C115 C 0.6546(2) 0.7016(3) 0.6212(3) 0.0309(11) Uani 1 1 d . . . . .
H115 H 0.614080 0.694525 0.585768 0.037 Uiso 1 1 calc DR U . . .
C116 C 0.6586(3) 0.7731(3) 0.6432(3) 0.0496(17) Uani 1 1 d . . . . .
H11J H 0.627969 0.781113 0.651665 0.074 Uiso 1 1 calc R U . . .
H11K H 0.653932 0.803242 0.611040 0.074 Uiso 1 1 calc R U . . .
H11L H 0.696504 0.780264 0.680858 0.074 Uiso 1 1 calc R U . . .
C117 C 0.6946(4) 0.6904(4) 0.5978(4) 0.058(2) Uani 1 1 d . . . . .
H11M H 0.733445 0.706594 0.628233 0.087 Uiso 1 1 calc R U . . .
H11N H 0.679789 0.713952 0.558840 0.087 Uiso 1 1 calc R U . . .
H11O H 0.696550 0.643421 0.591107 0.087 Uiso 1 1 calc R U . . .
C118 C 0.7952(2) 0.5795(3) 0.8157(3) 0.0328(12) Uani 1 1 d . . . . .
H118 H 0.793476 0.556077 0.849017 0.039 Uiso 1 1 calc R U . . .
C119 C 0.8233(3) 0.5338(4) 0.7933(3) 0.061(2) Uani 1 1 d . . . . .
H11P H 0.826300 0.555383 0.760836 0.091 Uiso 1 1 calc R U . . .
H11Q H 0.799877 0.493997 0.776750 0.091 Uiso 1 1 calc R U . . .
H11R H 0.862125 0.522283 0.827608 0.091 Uiso 1 1 calc R U . . .
C120 C 0.8319(3) 0.6425(3) 0.8450(3) 0.0485(17) Uani 1 1 d . . . . .
H12D H 0.838508 0.664207 0.815113 0.073 Uiso 1 1 calc R U . . .
H12E H 0.869246 0.630565 0.881657 0.073 Uiso 1 1 calc R U . . .
H12F H 0.811195 0.672291 0.856857 0.073 Uiso 1 1 calc R U . . .
B5 B 0.3983(2) 0.6092(2) 0.5434(2) 0.0188(9) Uani 1 1 d . . . . .
H5A H 0.423311 0.630801 0.594829 0.028 Uiso 1 1 calc R U . . .
H5B H 0.369092 0.651407 0.507692 0.028 Uiso 1 1 calc R U . . .
H5C H 0.432880 0.589884 0.531462 0.028 Uiso 1 1 calc R U . . .
B6 B 0.4481(2) 0.7102(2) 0.4595(2) 0.0176(9) Uani 1 1 d . . . . .
H6A H 0.456886 0.653418 0.473923 0.026 Uiso 1 1 calc R U . . .
H6B H 0.406929 0.728781 0.460750 0.026 Uiso 1 1 calc R U . . .
H6C H 0.489861 0.741885 0.494864 0.026 Uiso 1 1 calc R U . . .
B7 B 0.4429(2) 0.7865(2) 0.5907(2) 0.0199(9) Uani 1 1 d . . . . .
H7A H 0.398701 0.763336 0.549446 0.030 Uiso 1 1 calc R U . . .
H7B H 0.464429 0.749540 0.633675 0.030 Uiso 1 1 calc DR U . . .
H7C H 0.475825 0.795334 0.573554 0.030 Uiso 1 1 calc R U . . .
B8 B 0.5536(2) 0.6530(2) 0.6248(2) 0.0195(9) Uani 1 1 d . . . . .
H8D H 0.523979 0.650154 0.646619 0.029 Uiso 1 1 calc DR U . . .
H8E H 0.533375 0.618461 0.580107 0.029 Uiso 1 1 calc R U . . .
H8F H 0.555184 0.708543 0.610285 0.029 Uiso 1 1 calc DR 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
B2 Hf1 B1 111.53(18) . . ?
B3 Hf1 B1 108.37(17) . . ?
B3 Hf1 B2 109.41(18) . . ?
B3 Hf1 B4 108.83(17) . . ?
B4 Hf1 B1 110.29(17) . . ?
B4 Hf1 B2 108.37(17) . . ?
C2 C1 B1 120.0(4) . . ?
C6 C1 C2 118.7(4) . . ?
C6 C1 B1 121.3(4) . . ?
C1 C2 C10 121.4(4) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C10 118.9(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C13 114.0(6) . . ?
C3 C4 C13A 138.9(9) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 C13 126.9(6) . . ?
C5 C4 C13A 100.6(9) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(6) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.9(5) . . ?
C1 C6 C7 120.7(5) . . ?
C5 C6 C7 120.4(5) . . ?
C6 C7 H7 106.9 . . ?
C6 C7 C8 109.8(5) . . ?
C6 C7 C9 116.1(6) . . ?
C8 C7 H7 106.9 . . ?
C9 C7 H7 106.9 . . ?
C9 C7 C8 109.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 107.5 . . ?
C2 C10 C11 110.0(4) . . ?
C2 C10 C12 114.3(4) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 109.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 B2 121.4(4) . . ?
C21 C16 B2 119.7(4) . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 C25 120.7(4) . . ?
C18 C17 C25 119.9(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 C28 121.4(6) . . ?
C18 C19 C28A 126.7(16) . . ?
C20 C19 C28 119.3(6) . . ?
C20 C19 C28A 112.2(16) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C22 122.4(5) . . ?
C20 C21 C16 120.1(5) . . ?
C20 C21 C22 117.5(5) . . ?
C21 C22 H22 106.9 . . ?
C23 C22 C21 110.4(5) . . ?
C23 C22 H22 106.9 . . ?
C23 C22 C24 110.3(5) . . ?
C24 C22 C21 115.0(5) . . ?
C24 C22 H22 106.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.6 . . ?
C26 C25 C17 109.7(5) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 C17 114.7(5) . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 109.3(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 B3 120.2(4) . . ?
C36 C31 C32 118.9(4) . . ?
C36 C31 B3 120.9(4) . . ?
C31 C32 C40 120.3(4) . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 C40 119.8(5) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C43 124.2(15) . . ?
C33 C34 C43A 117.3(6) . . ?
C35 C34 C33 118.7(5) . . ?
C35 C34 C43 113.8(15) . . ?
C35 C34 C43A 123.9(6) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(5) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C37 121.1(4) . . ?
C35 C36 C31 119.6(5) . . ?
C35 C36 C37 119.3(4) . . ?
C36 C37 H37 106.6 . . ?
C36 C37 C38 111.5(5) . . ?
C36 C37 C39 114.4(4) . . ?
C38 C37 H37 106.6 . . ?
C39 C37 H37 106.6 . . ?
C39 C37 C38 110.6(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 H40 107.1 . . ?
C32 C40 C41 110.5(4) . . ?
C32 C40 C42 114.3(4) . . ?
C41 C40 H40 107.1 . . ?
C42 C40 H40 107.1 . . ?
C42 C40 C41 110.3(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C46 B4 121.2(4) . . ?
C51 C46 C47 118.8(4) . . ?
C51 C46 B4 120.0(4) . . ?
C46 C47 C55 120.3(4) . . ?
C48 C47 C46 119.4(4) . . ?
C48 C47 C55 120.3(4) . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.5(4) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C50 118.6(4) . . ?
C48 C49 C58 121.0(4) . . ?
C50 C49 C58 120.4(4) . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(4) . . ?
C51 C50 H50 119.3 . . ?
C46 C51 C52 121.4(4) . . ?
C50 C51 C46 119.2(4) . . ?
C50 C51 C52 119.4(4) . . ?
C51 C52 H52 107.7 . . ?
C51 C52 C53 113.0(4) . . ?
C51 C52 C54 110.5(5) . . ?
C53 C52 H52 107.7 . . ?
C54 C52 H52 107.7 . . ?
C54 C52 C53 109.9(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 H55 107.6 . . ?
C56 C55 C47 114.4(4) . . ?
C56 C55 H55 107.6 . . ?
C56 C55 C57 110.4(4) . . ?
C57 C55 C47 108.9(4) . . ?
C57 C55 H55 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C49 C58 H58 107.6 . . ?
C49 C58 C59 110.4(4) . . ?
C49 C58 C60 111.1(4) . . ?
C59 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C60 C58 C59 112.4(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Hf1 B1 H1A 71.4 . . ?
Hf1 B1 H1B 69.2 . . ?
Hf1 B1 H1C 71.0 . . ?
C1 B1 Hf1 178.7(4) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
Hf1 B2 H2A 70.6 . . ?
Hf1 B2 H2B 75.0 . . ?
Hf1 B2 H2C 66.1 . . ?
C16 B2 Hf1 174.8(4) . . ?
C16 B2 H2A 109.5 . . ?
C16 B2 H2B 109.5 . . ?
C16 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
Hf1 B3 H3A 71.5 . . ?
Hf1 B3 H3B 71.8 . . ?
Hf1 B3 H3C 68.3 . . ?
C31 B3 Hf1 177.8(3) . . ?
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 70.2 . . ?
Hf1 B4 H4B 70.6 . . ?
Hf1 B4 H4C 70.7 . . ?
C46 B4 Hf1 179.7(3) . . ?
C46 B4 H4A 109.5 . . ?
C46 B4 H4B 109.5 . . ?
C46 B4 H4C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
C4 C13 H13 110.4 . . ?
C14 C13 C4 106.8(8) . . ?
C14 C13 H13 110.4 . . ?
C15 C13 C4 110.6(9) . . ?
C15 C13 H13 110.4 . . ?
C15 C13 C14 108.2(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C28 H28 108.0 . . ?
C29 C28 C19 114.0(6) . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 110.1(7) . . ?
C30 C28 C19 108.7(5) . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C43 H43 100.8 . . ?
C44 C43 C34 117(2) . . ?
C44 C43 H43 100.8 . . ?
C45 C43 C34 99.8(17) . . ?
C45 C43 H43 100.8 . . ?
C45 C43 C44 132(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C4 C13A H13A 112.8 . . ?
C4 C13A C14A 102.5(15) . . ?
C14A C13A H13A 112.8 . . ?
C15A C13A C4 105.3(16) . . ?
C15A C13A H13A 112.8 . . ?
C15A C13A C14A 110(2) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C19 C28A H28A 113.6 . . ?
C19 C28A C30A 107(3) . . ?
C29A C28A C19 103(2) . . ?
C29A C28A H28A 113.6 . . ?
C29A C28A C30A 105(3) . . ?
C30A C28A H28A 113.6 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C34 C43A H43A 107.2 . . ?
C44A C43A C34 114.2(7) . . ?
C44A C43A H43A 107.2 . . ?
C45A C43A C34 107.4(7) . . ?
C45A C43A H43A 107.2 . . ?
C45A C43A C44A 113.2(8) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
B5 Hf2 B6 107.68(17) . . ?
B5 Hf2 B7 111.50(18) . . ?
B5 Hf2 B8 107.00(17) . . ?
B6 Hf2 B7 108.96(17) . . ?
B6 Hf2 B8 111.39(18) . . ?
B8 Hf2 B7 110.28(17) . . ?
C62 C61 C66 119.2(4) . . ?
C62 C61 B5 121.1(4) . . ?
C66 C61 B5 119.6(4) . . ?
C61 C62 C70 120.4(4) . . ?
C63 C62 C61 120.0(4) . . ?
C63 C62 C70 119.6(4) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.4(4) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C65 118.7(4) . . ?
C63 C64 C73 119.8(5) . . ?
C65 C64 C73 121.5(5) . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 121.9(5) . . ?
C66 C65 H65 119.0 . . ?
C61 C66 C67 119.8(4) . . ?
C65 C66 C61 118.7(4) . . ?
C65 C66 C67 121.5(4) . . ?
C66 C67 H67 107.6 . . ?
C66 C67 C68 109.8(4) . . ?
C66 C67 C69 115.2(4) . . ?
C68 C67 H67 107.6 . . ?
C68 C67 C69 108.6(4) . . ?
C69 C67 H67 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 H70 107.3 . . ?
C71 C70 C62 111.2(4) . . ?
C71 C70 H70 107.3 . . ?
C72 C70 C62 114.4(4) . . ?
C72 C70 H70 107.3 . . ?
C72 C70 C71 109.0(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C64 C73 H73 106.9 . . ?
C74 C73 C64 110.2(5) . . ?
C74 C73 H73 106.9 . . ?
C74 C73 C75 111.9(6) . . ?
C75 C73 C64 113.6(5) . . ?
C75 C73 H73 106.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C81 118.2(4) . . ?
C77 C76 B6 121.7(4) . . ?
C81 C76 B6 120.1(4) . . ?
C76 C77 C85 122.0(4) . . ?
C78 C77 C76 119.9(4) . . ?
C78 C77 C85 118.1(4) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 C77 121.8(4) . . ?
C79 C78 H78 119.1 . . ?
C78 C79 C88 120.0(4) . . ?
C80 C79 C78 117.9(4) . . ?
C80 C79 C88 122.1(4) . . ?
C79 C80 H80 118.7 . . ?
C79 C80 C81 122.6(4) . . ?
C81 C80 H80 118.7 . . ?
C76 C81 C82 121.2(4) . . ?
C80 C81 C76 119.6(4) . . ?
C80 C81 C82 119.2(4) . . ?
C81 C82 H82 107.2 . . ?
C83 C82 C81 110.5(4) . . ?
C83 C82 H82 107.2 . . ?
C83 C82 C84 111.3(5) . . ?
C84 C82 C81 113.2(4) . . ?
C84 C82 H82 107.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C77 C85 H85 107.0 . . ?
C77 C85 C86 113.3(4) . . ?
C77 C85 C87 110.2(4) . . ?
C86 C85 H85 107.0 . . ?
C87 C85 H85 107.0 . . ?
C87 C85 C86 111.9(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C79 C88 H88 107.6 . . ?
C79 C88 C89 110.7(4) . . ?
C79 C88 C90 112.9(4) . . ?
C89 C88 H88 107.6 . . ?
C90 C88 H88 107.6 . . ?
C90 C88 C89 110.3(5) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 B7 119.2(4) . . ?
C96 C91 C92 118.4(4) . . ?
C96 C91 B7 122.4(4) . . ?
C91 C92 C100 122.0(4) . . ?
C93 C92 C91 119.6(4) . . ?
C93 C92 C100 118.3(4) . . ?
C92 C93 H93 119.1 . . ?
C94 C93 C92 121.8(4) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 C103 121.1(4) . . ?
C95 C94 C93 118.7(4) . . ?
C95 C94 C103 120.2(4) . . ?
C94 C95 H95 119.2 . . ?
C94 C95 C96 121.5(4) . . ?
C96 C95 H95 119.2 . . ?
C91 C96 C97 122.6(4) . . ?
C95 C96 C91 120.0(4) . . ?
C95 C96 C97 117.4(4) . . ?
C96 C97 H97 107.3 . . ?
C96 C97 C98 111.9(4) . . ?
C96 C97 C99 113.2(4) . . ?
C98 C97 H97 107.3 . . ?
C98 C97 C99 109.5(4) . . ?
C99 C97 H97 107.3 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C92 C100 H100 106.7 . . ?
C92 C100 C101 110.8(4) . . ?
C92 C100 C102 115.9(4) . . ?
C101 C100 H100 106.7 . . ?
C102 C100 H100 106.7 . . ?
C102 C100 C101 109.6(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C94 C103 H103 107.8 . . ?
C94 C103 C105 111.0(4) . . ?
C104 C103 C94 111.0(4) . . ?
C104 C103 H103 107.8 . . ?
C104 C103 C105 111.4(5) . . ?
C105 C103 H103 107.8 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C107 C106 B8 119.0(4) . . ?
C111 C106 C107 117.9(4) . . ?
C111 C106 B8 123.1(4) . . ?
C106 C107 C115 120.4(5) . . ?
C108 C107 C106 119.4(5) . . ?
C108 C107 C115 120.1(5) . . ?
C107 C108 H108 118.7 . . ?
C107 C108 C109 122.6(5) . . ?
C109 C108 H108 118.7 . . ?
C108 C109 C118 121.4(5) . . ?
C110 C109 C108 117.4(5) . . ?
C110 C109 C118 121.2(5) . . ?
C109 C110 H110 119.0 . . ?
C109 C110 C111 121.9(5) . . ?
C111 C110 H110 119.0 . . ?
C106 C111 C112 122.4(4) . . ?
C110 C111 C106 120.6(4) . . ?
C110 C111 C112 117.0(4) . . ?
C111 C112 H112 107.0 . . ?
C111 C112 C114 111.1(4) . . ?
C113 C112 C111 114.3(4) . . ?
C113 C112 H112 107.0 . . ?
C113 C112 C114 110.1(5) . . ?
C114 C112 H112 107.0 . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C107 C115 H115 107.4 . . ?
C107 C115 C116 110.6(5) . . ?
C116 C115 H115 107.4 . . ?
C117 C115 C107 112.8(5) . . ?
C117 C115 H115 107.4 . . ?
C117 C115 C116 111.1(6) . . ?
C115 C116 H11J 109.5 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C115 C117 H11M 109.5 . . ?
C115 C117 H11N 109.5 . . ?
C115 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C109 C118 H118 107.0 . . ?
C109 C118 C120 111.5(5) . . ?
C119 C118 C109 112.4(5) . . ?
C119 C118 H118 107.0 . . ?
C119 C118 C120 111.7(6) . . ?
C120 C118 H118 107.0 . . ?
C118 C119 H11P 109.5 . . ?
C118 C119 H11Q 109.5 . . ?
C118 C119 H11R 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
H11P C119 H11R 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
Hf2 B5 H5A 68.8 . . ?
Hf2 B5 H5B 74.0 . . ?
Hf2 B5 H5C 68.8 . . ?
C61 B5 Hf2 176.5(4) . . ?
C61 B5 H5A 109.5 . . ?
C61 B5 H5B 109.5 . . ?
C61 B5 H5C 109.5 . . ?
H5A B5 H5B 109.5 . . ?
H5A B5 H5C 109.5 . . ?
H5B B5 H5C 109.5 . . ?
Hf2 B6 H6A 67.3 . . ?
Hf2 B6 H6B 69.3 . . ?
Hf2 B6 H6C 75.1 . . ?
C76 B6 Hf2 175.3(3) . . ?
C76 B6 H6A 109.5 . . ?
C76 B6 H6B 109.5 . . ?
C76 B6 H6C 109.5 . . ?
H6A B6 H6B 109.5 . . ?
H6A B6 H6C 109.5 . . ?
H6B B6 H6C 109.5 . . ?
Hf2 B7 H7A 69.2 . . ?
Hf2 B7 H7B 74.2 . . ?
Hf2 B7 H7C 68.3 . . ?
C91 B7 Hf2 176.3(3) . . ?
C91 B7 H7A 109.5 . . ?
C91 B7 H7B 109.5 . . ?
C91 B7 H7C 109.5 . . ?
H7A B7 H7B 109.5 . . ?
H7A B7 H7C 109.5 . . ?
H7B B7 H7C 109.5 . . ?
Hf2 B8 H8D 69.5 . . ?
Hf2 B8 H8E 72.4 . . ?
Hf2 B8 H8F 69.7 . . ?
C106 B8 Hf2 178.1(3) . . ?
C106 B8 H8D 109.5 . . ?
C106 B8 H8E 109.5 . . ?
C106 B8 H8F 109.5 . . ?
H8D B8 H8E 109.5 . . ?
H8D B8 H8F 109.5 . . ?
H8E B8 H8F 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 2.315(5) . ?
Hf1 B2 2.315(5) . ?
Hf1 B3 2.301(5) . ?
Hf1 B4 2.302(5) . ?
C1 C2 1.426(7) . ?
C1 C6 1.413(7) . ?
C1 B1 1.576(7) . ?
C2 C3 1.403(7) . ?
C2 C10 1.521(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(9) . ?
C4 C5 1.377(10) . ?
C4 C13 1.557(10) . ?
C4 C13A 1.584(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(8) . ?
C6 C7 1.519(8) . ?
C7 H7 1.0000 . ?
C7 C8 1.556(8) . ?
C7 C9 1.525(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.535(6) . ?
C10 C12 1.529(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C17 1.405(7) . ?
C16 C21 1.411(8) . ?
C16 B2 1.583(7) . ?
C17 C18 1.406(7) . ?
C17 C25 1.544(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(8) . ?
C19 C20 1.384(8) . ?
C19 C28 1.536(8) . ?
C19 C28A 1.54(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(8) . ?
C21 C22 1.541(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.512(9) . ?
C22 C24 1.512(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(7) . ?
C25 C27 1.523(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.416(7) . ?
C31 C36 1.404(6) . ?
C31 B3 1.570(6) . ?
C32 C33 1.387(7) . ?
C32 C40 1.525(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(7) . ?
C34 C35 1.389(8) . ?
C34 C43 1.562(19) . ?
C34 C43A 1.557(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(7) . ?
C36 C37 1.512(7) . ?
C37 H37 1.0000 . ?
C37 C38 1.527(8) . ?
C37 C39 1.521(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.541(8) . ?
C40 C42 1.530(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C46 C47 1.427(6) . ?
C46 C51 1.412(6) . ?
C46 B4 1.584(6) . ?
C47 C48 1.373(6) . ?
C47 C55 1.539(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(7) . ?
C49 C50 1.391(7) . ?
C49 C58 1.524(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.403(6) . ?
C51 C52 1.521(7) . ?
C52 H52 1.0000 . ?
C52 C53 1.540(7) . ?
C52 C54 1.534(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.519(6) . ?
C55 C57 1.530(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.535(8) . ?
C58 C60 1.533(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
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 . ?
C13 H13 1.0000 . ?
C13 C14 1.555(15) . ?
C13 C15 1.499(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.503(9) . ?
C28 C30 1.529(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.47(2) . ?
C43 C45 1.46(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.61(2) . ?
C13A C15A 1.48(2) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C28A H28A 1.0000 . ?
C28A C29A 1.51(3) . ?
C28A C30A 1.54(3) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C43A H43A 1.0000 . ?
C43A C44A 1.503(12) . ?
C43A C45A 1.496(13) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
Hf2 B5 2.284(5) . ?
Hf2 B6 2.314(5) . ?
Hf2 B7 2.318(5) . ?
Hf2 B8 2.316(5) . ?
C61 C62 1.406(6) . ?
C61 C66 1.412(7) . ?
C61 B5 1.592(6) . ?
C62 C63 1.396(6) . ?
C62 C70 1.550(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(8) . ?
C64 C65 1.390(7) . ?
C64 C73 1.523(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.401(6) . ?
C66 C67 1.518(6) . ?
C67 H67 1.0000 . ?
C67 C68 1.519(7) . ?
C67 C69 1.539(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.528(7) . ?
C70 C72 1.516(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.506(9) . ?
C73 C75 1.510(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.412(6) . ?
C76 C81 1.413(7) . ?
C76 B6 1.595(6) . ?
C77 C78 1.403(6) . ?
C77 C85 1.519(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.386(6) . ?
C79 C80 1.379(6) . ?
C79 C88 1.519(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.397(7) . ?
C81 C82 1.535(6) . ?
C82 H82 1.0000 . ?
C82 C83 1.515(8) . ?
C82 C84 1.527(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 1.0000 . ?
C85 C86 1.523(7) . ?
C85 C87 1.522(8) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.534(7) . ?
C88 C90 1.523(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.418(6) . ?
C91 C96 1.414(6) . ?
C91 B7 1.592(6) . ?
C92 C93 1.404(6) . ?
C92 C100 1.511(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.388(6) . ?
C94 C95 1.384(6) . ?
C94 C103 1.534(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.405(6) . ?
C96 C97 1.525(6) . ?
C97 H97 1.0000 . ?
C97 C98 1.525(7) . ?
C97 C99 1.535(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H100 1.0000 . ?
C100 C101 1.545(8) . ?
C100 C102 1.526(7) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H103 1.0000 . ?
C103 C104 1.526(8) . ?
C103 C105 1.535(8) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 C107 1.425(7) . ?
C106 C111 1.401(6) . ?
C106 B8 1.599(7) . ?
C107 C108 1.386(7) . ?
C107 C115 1.518(8) . ?
C108 H108 0.9500 . ?
C108 C109 1.391(7) . ?
C109 C110 1.389(7) . ?
C109 C118 1.511(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.389(7) . ?
C111 C112 1.531(7) . ?
C112 H112 1.0000 . ?
C112 C113 1.512(7) . ?
C112 C114 1.534(7) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H115 1.0000 . ?
C115 C116 1.546(9) . ?
C115 C117 1.513(10) . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H118 1.0000 . ?
C118 C119 1.500(8) . ?
C118 C120 1.555(8) . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
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 H8D 1.2000 . ?
B8 H8E 1.2000 . ?
B8 H8F 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
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C10 C11 89.1(5) . . . . ?
C1 C2 C10 C12 -146.8(4) . . . . ?
C1 C6 C7 C8 -85.7(6) . . . . ?
C1 C6 C7 C9 148.9(5) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
C2 C1 C6 C7 -179.2(4) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C2 C3 C4 C13 -176.3(6) . . . . ?
C2 C3 C4 C13A 164.3(11) . . . . ?
C3 C2 C10 C11 -89.1(5) . . . . ?
C3 C2 C10 C12 35.1(6) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C3 C4 C13 C14 -93.7(9) . . . . ?
C3 C4 C13 C15 148.8(11) . . . . ?
C3 C4 C13A C14A 102.2(18) . . . . ?
C3 C4 C13A C15A -13(2) . . . . ?
C4 C5 C6 C1 -0.2(8) . . . . ?
C4 C5 C6 C7 -179.6(5) . . . . ?
C5 C4 C13 C14 89.1(9) . . . . ?
C5 C4 C13 C15 -28.4(14) . . . . ?
C5 C4 C13A C14A -92.8(17) . . . . ?
C5 C4 C13A C15A 152.3(15) . . . . ?
C5 C6 C7 C8 93.7(6) . . . . ?
C5 C6 C7 C9 -31.7(8) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
C6 C1 C2 C10 -179.3(4) . . . . ?
C10 C2 C3 C4 178.1(5) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C16 C17 C25 C26 85.2(6) . . . . ?
C16 C17 C25 C27 -151.3(5) . . . . ?
C16 C21 C22 C23 81.4(6) . . . . ?
C16 C21 C22 C24 -153.1(5) . . . . ?
C17 C16 C21 C20 -0.8(7) . . . . ?
C17 C16 C21 C22 179.2(5) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C17 C18 C19 C28 -178.2(5) . . . . ?
C17 C18 C19 C28A 163.3(17) . . . . ?
C18 C17 C25 C26 -92.9(6) . . . . ?
C18 C17 C25 C27 30.6(7) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C18 C19 C28 C29 43.9(9) . . . . ?
C18 C19 C28 C30 -79.3(8) . . . . ?
C18 C19 C28A C29A 118(2) . . . . ?
C18 C19 C28A C30A 7(3) . . . . ?
C19 C20 C21 C16 1.0(8) . . . . ?
C19 C20 C21 C22 -179.0(5) . . . . ?
C20 C19 C28 C29 -134.5(7) . . . . ?
C20 C19 C28 C30 102.4(7) . . . . ?
C20 C19 C28A C29A -78(3) . . . . ?
C20 C19 C28A C30A 172(2) . . . . ?
C20 C21 C22 C23 -98.6(6) . . . . ?
C20 C21 C22 C24 26.9(7) . . . . ?
C21 C16 C17 C18 0.3(7) . . . . ?
C21 C16 C17 C25 -177.8(4) . . . . ?
C25 C17 C18 C19 178.1(5) . . . . ?
C31 C32 C33 C34 -1.8(8) . . . . ?
C31 C32 C40 C41 -84.8(6) . . . . ?
C31 C32 C40 C42 150.0(5) . . . . ?
C31 C36 C37 C38 96.5(6) . . . . ?
C31 C36 C37 C39 -137.0(5) . . . . ?
C32 C31 C36 C35 -3.5(7) . . . . ?
C32 C31 C36 C37 175.7(5) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C32 C33 C34 C43 -158.2(13) . . . . ?
C32 C33 C34 C43A 176.9(6) . . . . ?
C33 C32 C40 C41 92.9(6) . . . . ?
C33 C32 C40 C42 -32.3(7) . . . . ?
C33 C34 C35 C36 -0.2(10) . . . . ?
C33 C34 C43 C44 46(3) . . . . ?
C33 C34 C43 C45 -102(2) . . . . ?
C33 C34 C43A C44A -159.4(8) . . . . ?
C33 C34 C43A C45A 74.1(10) . . . . ?
C34 C35 C36 C31 1.9(9) . . . . ?
C34 C35 C36 C37 -177.2(6) . . . . ?
C35 C34 C43 C44 -113(3) . . . . ?
C35 C34 C43 C45 98(3) . . . . ?
C35 C34 C43A C44A 17.1(12) . . . . ?
C35 C34 C43A C45A -109.4(10) . . . . ?
C35 C36 C37 C38 -84.3(6) . . . . ?
C35 C36 C37 C39 42.1(7) . . . . ?
C36 C31 C32 C33 3.4(7) . . . . ?
C36 C31 C32 C40 -178.9(4) . . . . ?
C40 C32 C33 C34 -179.4(5) . . . . ?
C46 C47 C48 C49 -1.2(7) . . . . ?
C46 C47 C55 C56 145.7(4) . . . . ?
C46 C47 C55 C57 -90.2(5) . . . . ?
C46 C51 C52 C53 -136.1(5) . . . . ?
C46 C51 C52 C54 100.2(5) . . . . ?
C47 C46 C51 C50 -2.4(7) . . . . ?
C47 C46 C51 C52 -179.6(4) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C47 C48 C49 C58 -179.4(5) . . . . ?
C48 C47 C55 C56 -34.5(6) . . . . ?
C48 C47 C55 C57 89.6(5) . . . . ?
C48 C49 C50 C51 0.2(7) . . . . ?
C48 C49 C58 C59 67.2(6) . . . . ?
C48 C49 C58 C60 -58.2(6) . . . . ?
C49 C50 C51 C46 1.1(7) . . . . ?
C49 C50 C51 C52 178.3(5) . . . . ?
C50 C49 C58 C59 -112.0(5) . . . . ?
C50 C49 C58 C60 122.6(5) . . . . ?
C50 C51 C52 C53 46.7(6) . . . . ?
C50 C51 C52 C54 -76.9(6) . . . . ?
C51 C46 C47 C48 2.5(7) . . . . ?
C51 C46 C47 C55 -177.7(4) . . . . ?
C55 C47 C48 C49 179.0(4) . . . . ?
C58 C49 C50 C51 179.4(5) . . . . ?
B1 C1 C2 C3 178.0(4) . . . . ?
B1 C1 C2 C10 -0.1(6) . . . . ?
B1 C1 C6 C5 -178.0(4) . . . . ?
B1 C1 C6 C7 1.5(7) . . . . ?
B2 C16 C17 C18 179.6(4) . . . . ?
B2 C16 C17 C25 1.5(7) . . . . ?
B2 C16 C21 C20 179.9(5) . . . . ?
B2 C16 C21 C22 -0.1(7) . . . . ?
B3 C31 C32 C33 -178.1(5) . . . . ?
B3 C31 C32 C40 -0.5(7) . . . . ?
B3 C31 C36 C35 178.1(5) . . . . ?
B3 C31 C36 C37 -2.8(7) . . . . ?
B4 C46 C47 C48 -176.6(4) . . . . ?
B4 C46 C47 C55 3.2(6) . . . . ?
B4 C46 C51 C50 176.7(4) . . . . ?
B4 C46 C51 C52 -0.5(7) . . . . ?
C13 C4 C5 C6 176.1(6) . . . . ?
C28 C19 C20 C21 177.7(5) . . . . ?
C43 C34 C35 C36 160.3(12) . . . . ?
C13A C4 C5 C6 -169.9(8) . . . . ?
C28A C19 C20 C21 -166.1(15) . . . . ?
C43A C34 C35 C36 -176.7(7) . . . . ?
C61 C62 C63 C64 -0.2(8) . . . . ?
C61 C62 C70 C71 -77.6(6) . . . . ?
C61 C62 C70 C72 158.3(5) . . . . ?
C61 C66 C67 C68 84.7(5) . . . . ?
C61 C66 C67 C69 -152.3(5) . . . . ?
C62 C61 C66 C65 1.7(7) . . . . ?
C62 C61 C66 C67 -176.3(4) . . . . ?
C62 C63 C64 C65 1.0(8) . . . . ?
C62 C63 C64 C73 -178.5(5) . . . . ?
C63 C62 C70 C71 99.5(5) . . . . ?
C63 C62 C70 C72 -24.6(7) . . . . ?
C63 C64 C65 C66 -0.5(8) . . . . ?
C63 C64 C73 C74 -100.7(7) . . . . ?
C63 C64 C73 C75 132.8(6) . . . . ?
C64 C65 C66 C61 -0.8(8) . . . . ?
C64 C65 C66 C67 177.1(5) . . . . ?
C65 C64 C73 C74 79.8(7) . . . . ?
C65 C64 C73 C75 -46.7(8) . . . . ?
C65 C66 C67 C68 -93.2(6) . . . . ?
C65 C66 C67 C69 29.8(7) . . . . ?
C66 C61 C62 C63 -1.2(7) . . . . ?
C66 C61 C62 C70 175.9(4) . . . . ?
C70 C62 C63 C64 -177.3(5) . . . . ?
C73 C64 C65 C66 179.0(5) . . . . ?
C76 C77 C78 C79 2.3(7) . . . . ?
C76 C77 C85 C86 -146.5(5) . . . . ?
C76 C77 C85 C87 87.3(6) . . . . ?
C76 C81 C82 C83 100.8(6) . . . . ?
C76 C81 C82 C84 -133.7(5) . . . . ?
C77 C76 C81 C80 2.0(6) . . . . ?
C77 C76 C81 C82 -176.0(4) . . . . ?
C77 C78 C79 C80 0.2(7) . . . . ?
C77 C78 C79 C88 179.9(4) . . . . ?
C78 C77 C85 C86 34.9(7) . . . . ?
C78 C77 C85 C87 -91.3(5) . . . . ?
C78 C79 C80 C81 -1.6(7) . . . . ?
C78 C79 C88 C89 -111.4(5) . . . . ?
C78 C79 C88 C90 124.4(5) . . . . ?
C79 C80 C81 C76 0.5(7) . . . . ?
C79 C80 C81 C82 178.5(4) . . . . ?
C80 C79 C88 C89 68.3(6) . . . . ?
C80 C79 C88 C90 -55.9(6) . . . . ?
C80 C81 C82 C83 -77.2(6) . . . . ?
C80 C81 C82 C84 48.3(6) . . . . ?
C81 C76 C77 C78 -3.3(6) . . . . ?
C81 C76 C77 C85 178.1(4) . . . . ?
C85 C77 C78 C79 -179.1(4) . . . . ?
C88 C79 C80 C81 178.7(4) . . . . ?
C91 C92 C93 C94 0.0(7) . . . . ?
C91 C92 C100 C101 -83.5(5) . . . . ?
C91 C92 C100 C102 150.9(4) . . . . ?
C91 C96 C97 C98 -91.1(5) . . . . ?
C91 C96 C97 C99 144.6(4) . . . . ?
C92 C91 C96 C95 1.7(6) . . . . ?
C92 C91 C96 C97 179.5(4) . . . . ?
C92 C93 C94 C95 1.0(8) . . . . ?
C92 C93 C94 C103 -178.0(5) . . . . ?
C93 C92 C100 C101 92.7(5) . . . . ?
C93 C92 C100 C102 -33.0(6) . . . . ?
C93 C94 C95 C96 -0.6(8) . . . . ?
C93 C94 C103 C104 115.8(6) . . . . ?
C93 C94 C103 C105 -119.7(6) . . . . ?
C94 C95 C96 C91 -0.8(7) . . . . ?
C94 C95 C96 C97 -178.6(5) . . . . ?
C95 C94 C103 C104 -63.2(6) . . . . ?
C95 C94 C103 C105 61.3(7) . . . . ?
C95 C96 C97 C98 86.7(5) . . . . ?
C95 C96 C97 C99 -37.6(6) . . . . ?
C96 C91 C92 C93 -1.3(7) . . . . ?
C96 C91 C92 C100 174.8(4) . . . . ?
C100 C92 C93 C94 -176.3(5) . . . . ?
C103 C94 C95 C96 178.4(5) . . . . ?
C106 C107 C108 C109 1.8(8) . . . . ?
C106 C107 C115 C116 92.2(6) . . . . ?
C106 C107 C115 C117 -142.6(6) . . . . ?
C106 C111 C112 C113 -134.7(5) . . . . ?
C106 C111 C112 C114 100.0(5) . . . . ?
C107 C106 C111 C110 3.2(7) . . . . ?
C107 C106 C111 C112 -175.4(4) . . . . ?
C107 C108 C109 C110 1.9(8) . . . . ?
C107 C108 C109 C118 -179.5(5) . . . . ?
C108 C107 C115 C116 -83.5(6) . . . . ?
C108 C107 C115 C117 41.6(8) . . . . ?
C108 C109 C110 C111 -3.1(7) . . . . ?
C108 C109 C118 C119 -73.0(7) . . . . ?
C108 C109 C118 C120 53.3(7) . . . . ?
C109 C110 C111 C106 0.5(7) . . . . ?
C109 C110 C111 C112 179.2(4) . . . . ?
C110 C109 C118 C119 105.5(7) . . . . ?
C110 C109 C118 C120 -128.1(6) . . . . ?
C110 C111 C112 C113 46.7(6) . . . . ?
C110 C111 C112 C114 -78.7(6) . . . . ?
C111 C106 C107 C108 -4.3(7) . . . . ?
C111 C106 C107 C115 179.9(5) . . . . ?
C115 C107 C108 C109 177.6(5) . . . . ?
C118 C109 C110 C111 178.3(5) . . . . ?
B5 C61 C62 C63 176.8(4) . . . . ?
B5 C61 C62 C70 -6.1(7) . . . . ?
B5 C61 C66 C65 -176.4(4) . . . . ?
B5 C61 C66 C67 5.6(6) . . . . ?
B6 C76 C77 C78 175.4(4) . . . . ?
B6 C76 C77 C85 -3.2(7) . . . . ?
B6 C76 C81 C80 -176.8(4) . . . . ?
B6 C76 C81 C82 5.3(6) . . . . ?
B7 C91 C92 C93 176.8(4) . . . . ?
B7 C91 C92 C100 -7.1(7) . . . . ?
B7 C91 C96 C95 -176.3(4) . . . . ?
B7 C91 C96 C97 1.4(7) . . . . ?
B8 C106 C107 C108 174.6(4) . . . . ?
B8 C106 C107 C115 -1.1(7) . . . . ?
B8 C106 C111 C110 -175.7(4) . . . . ?
B8 C106 C111 C112 5.8(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.516(5)
2 0.484(5)
