#------------------------------------------------------------------------------
#$Date: 2025-10-30 01:13:42 +0200 (Thu, 30 Oct 2025) $
#$Revision: 303093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576113.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_1576113
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         'C28 H40 B4 Hf'
_chemical_formula_sum            'C28 H40 B4 Hf'
_chemical_formula_weight         598.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-03
_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                100.023(2)
_cell_angle_beta                 93.296(2)
_cell_angle_gamma                99.554(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6539(4)
_cell_length_b                   14.0343(9)
_cell_length_c                   17.6063(9)
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      3.419
_cell_volume                     1351.25(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Duo with Photon 3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.7922.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.094
_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     302
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0193
_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)+(0.0192P)²+0.3987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5901
_reflns_number_total             6238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06254c3.cif
_cod_data_source_block           dal23_12-copy(2)
_cod_database_code               1576113
_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   0.807
_shelx_estimated_absorpt_t_min   0.457
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C31(H31A,H31B), C11(H11A,H11B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 B4(H4A,H4B,H4C), B3(H3A,H3B,H3C), B1(H1A,H1B,H1C), B2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 0.66691(2) 0.48569(2) 0.22084(2) 0.01069(4) Uani 1 1 d . . . . .
C41 C 0.3333(4) 0.53358(18) 0.40681(13) 0.0174(5) Uani 1 1 d . . . . .
H41A H 0.168712 0.541890 0.390401 0.021 Uiso 1 1 calc R U . . .
H41B H 0.317416 0.473220 0.429403 0.021 Uiso 1 1 calc R U . . .
C42 C 0.4409(4) 0.62033(18) 0.47052(13) 0.0172(5) Uani 1 1 d . . . . .
C43 C 0.3047(5) 0.64482(19) 0.53243(14) 0.0220(5) Uani 1 1 d . . . . .
H43 H 0.148352 0.607879 0.533230 0.026 Uiso 1 1 calc R U . . .
C44 C 0.3952(5) 0.7225(2) 0.59281(14) 0.0272(6) Uani 1 1 d . . . . .
H44 H 0.299807 0.738487 0.634281 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6229(5) 0.7767(2) 0.59299(15) 0.0271(6) Uani 1 1 d . . . . .
H45 H 0.684309 0.829855 0.634275 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7609(5) 0.7525(2) 0.53220(15) 0.0247(5) Uani 1 1 d . . . . .
H46 H 0.918374 0.788855 0.532080 0.030 Uiso 1 1 calc R U . . .
C47 C 0.6690(4) 0.67509(18) 0.47138(14) 0.0199(5) Uani 1 1 d . . . . .
H47 H 0.764354 0.659603 0.429804 0.024 Uiso 1 1 calc R U . . .
B4 B 0.4740(5) 0.51599(19) 0.33165(15) 0.0162(5) Uani 1 1 d . . . . .
H4A H 0.471602 0.583172 0.297928 0.024 Uiso 1 1 calc R U . . .
H4B H 0.378430 0.440704 0.290072 0.024 Uiso 1 1 calc R U . . .
H4C H 0.678451 0.510774 0.350114 0.024 Uiso 1 1 calc R U . . .
C31 C 1.1351(4) 0.72080(17) 0.21244(13) 0.0171(5) Uani 1 1 d . . . . .
H31A H 1.295447 0.703286 0.204264 0.021 Uiso 1 1 calc R U . . .
H31B H 1.086934 0.751544 0.168829 0.021 Uiso 1 1 calc R U . . .
C32 C 1.1511(4) 0.79370(17) 0.28746(13) 0.0157(5) Uani 1 1 d . . . . .
C33 C 1.3290(4) 0.79816(18) 0.34672(14) 0.0189(5) Uani 1 1 d . . . . .
H33 H 1.442908 0.755379 0.339422 0.023 Uiso 1 1 calc R U . . .
C34 C 1.3432(5) 0.86406(19) 0.41639(14) 0.0230(5) Uani 1 1 d . . . . .
H34 H 1.465434 0.865788 0.456209 0.028 Uiso 1 1 calc R U . . .
C35 C 1.1786(5) 0.92726(19) 0.42765(15) 0.0236(5) Uani 1 1 d . . . . .
H35 H 1.189040 0.973084 0.474815 0.028 Uiso 1 1 calc R U . . .
C36 C 0.9990(5) 0.92299(19) 0.36957(14) 0.0220(5) Uani 1 1 d . . . . .
H36 H 0.885212 0.965792 0.377199 0.026 Uiso 1 1 calc R U . . .
C37 C 0.9838(4) 0.85647(18) 0.30012(14) 0.0186(5) Uani 1 1 d . . . . .
H37 H 0.858697 0.853728 0.260992 0.022 Uiso 1 1 calc R U . . .
B3 B 0.9454(5) 0.62372(19) 0.21323(15) 0.0154(5) Uani 1 1 d . . . . .
H3A H 0.980532 0.594984 0.272490 0.023 Uiso 1 1 calc R U . . .
H3B H 0.967197 0.561430 0.159345 0.023 Uiso 1 1 calc R U . . .
H3C H 0.745201 0.641499 0.208441 0.023 Uiso 1 1 calc R U . . .
C11 C 0.9530(4) 0.25120(17) 0.21937(14) 0.0179(5) Uani 1 1 d . . . . .
H11A H 1.061160 0.244094 0.177271 0.022 Uiso 1 1 calc R U . . .
H11B H 1.048535 0.254388 0.268946 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7507(4) 0.16229(17) 0.20615(13) 0.0149(4) Uani 1 1 d . . . . .
C13 C 0.7376(4) 0.09349(17) 0.25455(13) 0.0178(5) Uani 1 1 d . . . . .
H13 H 0.865851 0.098360 0.293113 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5400(5) 0.01750(18) 0.24762(14) 0.0213(5) Uani 1 1 d . . . . .
H14 H 0.533581 -0.028107 0.281820 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3540(5) 0.00845(18) 0.19123(14) 0.0206(5) Uani 1 1 d . . . . .
H15 H 0.218092 -0.042716 0.186867 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3666(5) 0.07453(18) 0.14097(14) 0.0207(5) Uani 1 1 d . . . . .
H16 H 0.240688 0.067698 0.101211 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5625(5) 0.15072(18) 0.14847(14) 0.0197(5) Uani 1 1 d . . . . .
H17 H 0.568594 0.195722 0.113788 0.024 Uiso 1 1 calc R U . . .
B1 B 0.8491(5) 0.35042(19) 0.22161(15) 0.0144(5) Uani 1 1 d . . . . .
H1A H 0.849517 0.372132 0.158634 0.022 Uiso 1 1 calc R U . . .
H1B H 0.972733 0.415186 0.267697 0.022 Uiso 1 1 calc R U . . .
H1C H 0.646968 0.338653 0.240204 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2097(4) 0.42121(17) 0.03662(13) 0.0157(5) Uani 1 1 d . . . . .
H21A H 0.045370 0.428973 0.049946 0.019 Uiso 1 1 calc R U . . .
H21B H 0.259793 0.466081 0.000573 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2064(4) 0.31652(17) -0.00277(12) 0.0143(4) Uani 1 1 d . . . . .
C23 C 0.3932(4) 0.29050(18) -0.04594(14) 0.0184(5) Uani 1 1 d . . . . .
H23 H 0.522500 0.340139 -0.052599 0.022 Uiso 1 1 calc R U . . .
C24 C 0.3930(5) 0.19331(19) -0.07927(14) 0.0216(5) Uani 1 1 d . . . . .
H24 H 0.521043 0.177226 -0.108845 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2071(5) 0.11937(18) -0.06971(14) 0.0216(5) Uani 1 1 d . . . . .
H25 H 0.207382 0.052796 -0.092326 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0206(5) 0.14423(19) -0.02655(14) 0.0219(5) Uani 1 1 d . . . . .
H26 H -0.107380 0.094322 -0.019461 0.026 Uiso 1 1 calc R U . . .
C27 C 0.0206(4) 0.24183(18) 0.00630(13) 0.0189(5) Uani 1 1 d . . . . .
H27 H -0.108382 0.257806 0.035433 0.023 Uiso 1 1 calc R U . . .
B2 B 0.3893(5) 0.45042(19) 0.11311(14) 0.0141(5) Uani 1 1 d . . . . .
H2A H 0.348982 0.388659 0.152305 0.021 Uiso 1 1 calc R U . . .
H2B H 0.361462 0.528189 0.148792 0.021 Uiso 1 1 calc R U . . .
H2C H 0.592922 0.456483 0.096017 0.021 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
B4 Hf1 B3 109.19(9) . . ?
B4 Hf1 B1 109.74(9) . . ?
B4 Hf1 B2 109.86(9) . . ?
B3 Hf1 B2 109.09(9) . . ?
B1 Hf1 B3 111.26(9) . . ?
B1 Hf1 B2 107.69(9) . . ?
H41A C41 H41B 107.2 . . ?
C42 C41 H41A 107.9 . . ?
C42 C41 H41B 107.9 . . ?
C42 C41 B4 117.5(2) . . ?
B4 C41 H41A 107.9 . . ?
B4 C41 H41B 107.9 . . ?
C43 C42 C41 118.3(2) . . ?
C47 C42 C41 123.5(2) . . ?
C47 C42 C43 118.2(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(2) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(3) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 121.1(2) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
Hf1 B4 H4A 71.3 . . ?
Hf1 B4 H4B 68.4 . . ?
Hf1 B4 H4C 71.8 . . ?
C41 B4 Hf1 177.90(19) . . ?
C41 B4 H4A 109.5 . . ?
C41 B4 H4B 109.5 . . ?
C41 B4 H4C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C32 C31 B3 111.43(19) . . ?
B3 C31 H31A 109.3 . . ?
B3 C31 H31B 109.3 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 C37 118.2(2) . . ?
C37 C32 C31 120.9(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
Hf1 B3 H3A 68.4 . . ?
Hf1 B3 H3B 73.3 . . ?
Hf1 B3 H3C 69.9 . . ?
C31 B3 Hf1 177.09(18) . . ?
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 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C12 C11 B1 111.10(19) . . ?
B1 C11 H11A 109.4 . . ?
B1 C11 H11B 109.4 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 C17 117.6(2) . . ?
C17 C12 C11 121.1(2) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
Hf1 B1 H1A 70.1 . . ?
Hf1 B1 H1B 75.1 . . ?
Hf1 B1 H1C 66.6 . . ?
C11 B1 Hf1 175.03(18) . . ?
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 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C22 C21 B2 111.31(19) . . ?
B2 C21 H21A 109.4 . . ?
B2 C21 H21B 109.4 . . ?
C23 C22 C21 121.6(2) . . ?
C27 C22 C21 120.4(2) . . ?
C27 C22 C23 118.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
Hf1 B2 H2A 69.9 . . ?
Hf1 B2 H2B 74.2 . . ?
Hf1 B2 H2C 67.6 . . ?
C21 B2 Hf1 176.13(18) . . ?
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 . . ?
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 B4 2.299(3) . ?
Hf1 B3 2.313(3) . ?
Hf1 B1 2.307(3) . ?
Hf1 B2 2.319(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(3) . ?
C41 B4 1.587(3) . ?
C42 C43 1.397(3) . ?
C42 C47 1.385(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(4) . ?
C47 H47 0.9500 . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.511(3) . ?
C31 B3 1.591(3) . ?
C32 C33 1.393(3) . ?
C32 C37 1.397(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(3) . ?
C11 B1 1.594(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.397(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.508(3) . ?
C21 B2 1.589(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 H27 0.9500 . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 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
C41 C42 C43 C44 179.1(2) . . . . ?
C41 C42 C47 C46 -178.5(2) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C42 C47 C46 0.0(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C47 0.7(4) . . . . ?
C45 C46 C47 C42 -0.6(4) . . . . ?
C47 C42 C43 C44 0.5(4) . . . . ?
B4 C41 C42 C43 171.7(2) . . . . ?
B4 C41 C42 C47 -9.8(3) . . . . ?
C31 C32 C33 C34 -179.1(2) . . . . ?
C31 C32 C37 C36 179.6(2) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C32 C37 C36 1.4(3) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C35 C36 C37 C32 -0.7(4) . . . . ?
C37 C32 C33 C34 -0.9(3) . . . . ?
B3 C31 C32 C33 96.0(3) . . . . ?
B3 C31 C32 C37 -82.1(3) . . . . ?
C11 C12 C13 C14 173.4(2) . . . . ?
C11 C12 C17 C16 -174.0(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C12 C17 C16 1.5(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C17 C12 C13 C14 -2.1(3) . . . . ?
B1 C11 C12 C13 -128.5(2) . . . . ?
B1 C11 C12 C17 46.8(3) . . . . ?
C21 C22 C23 C24 177.3(2) . . . . ?
C21 C22 C27 C26 -176.9(2) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C22 C27 C26 0.0(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C22 -0.3(4) . . . . ?
C27 C22 C23 C24 0.5(3) . . . . ?
B2 C21 C22 C23 -76.4(3) . . . . ?
B2 C21 C22 C27 100.4(2) . . . . ?
