#------------------------------------------------------------------------------
#$Date: 2025-10-30 01:13:42 +0200 (Thu, 30 Oct 2025) $
#$Revision: 303093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576115.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_1576115
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 Zr'
_chemical_formula_sum            'C24 H32 B4 Zr'
_chemical_formula_weight         454.95
_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                97.458(5)
_cell_angle_beta                 105.662(5)
_cell_angle_gamma                97.063(5)
_cell_formula_units_Z            3
_cell_length_a                   10.1671(10)
_cell_length_b                   13.3719(13)
_cell_length_c                   14.4875(13)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.345
_cell_measurement_theta_min      2.1975
_cell_volume                     1854.5(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 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex'
_diffrn_measurement_method       'CCD Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40767
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.958
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.9683.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 6400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         14530
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0251
_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)+(0.0297P)²+0.2267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                13988
_reflns_number_total             14530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06254c3.cif
_cod_data_source_block           dal2213
_cod_database_code               1576115
_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   0.933
_shelx_estimated_absorpt_t_min   0.917
_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:
 C8(H8), C9(H9), C45(H45), C10(H10), C20(H20), C57(H57), C58(H58), C14(H14),
 C46(H46), C56(H56), C17(H17), C38(H38), C62(H62), C30(H30), C72(H72), C4(H4),
 C12(H12), C32(H32), C44(H44), C68(H68), C54(H54), C48(H48), C18(H18), C3(H3),
 C11(H11), C50(H50), C24(H24), C47(H47), C2(H2), C69(H69), C66(H66), C6(H6),
 C26(H26), C53(H53), C33(H33), C60(H60), C21(H21), C65(H65), C29(H29), C64(H64),
  C40(H40), C70(H70), C28(H28), C42(H42), C59(H59), C52(H52), C5(H5), C16(H16),
 C22(H22), C15(H15), C71(H71), C51(H51), C23(H23), C39(H39), C27(H27), C34(H34),
  C41(H41), C36(H36), C63(H63), C35(H35)
2.b Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B4(H4A,H4B,H4C), B2(H2A,H2B,H2C), B10(H10A,H10B,H10C),
 B11(H11A,H11B,H11C), B8(H8A,H8B,H8C), B5(H5A,H5B,H5C), B6(H6A,H6B,H6C), B9(H9A,
 H9B,H9C), B7(H7A,H7B,H7C), B3(H3A,H3B,H3C), B12(H12A,H12B,H12C)
;
_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
Zr1 Zr 0.29379(3) 0.80763(2) 0.92410(2) 0.02409(7) Uani 1 1 d . . . . .
Zr3 Zr 0.69119(3) 0.17886(2) 0.05785(2) 0.02503(8) Uani 1 1 d . . . . .
Zr2 Zr 0.72105(3) 0.49819(2) 0.38337(2) 0.02795(8) Uani 1 1 d . . . . .
C67 C 0.9847(4) 0.4153(3) 0.1385(3) 0.0318(8) Uani 1 1 d . . . . .
C8 C 0.1603(4) 1.1309(3) 0.9905(3) 0.0336(8) Uani 1 1 d . . . . .
H8 H 0.231417 1.126171 1.046974 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1103(4) 1.0462(3) 0.9157(3) 0.0296(7) Uani 1 1 d . . . . .
C19 C 0.0156(4) 0.5641(3) 0.8064(3) 0.0308(8) Uani 1 1 d . . . . .
C9 C 0.1087(4) 1.2210(3) 0.9838(3) 0.0390(8) Uani 1 1 d . . . . .
H9 H 0.143083 1.277404 1.035744 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5066(4) 0.8067(3) 1.1915(3) 0.0293(7) Uani 1 1 d . . . . .
C45 C 0.5930(5) 0.5455(5) -0.0445(3) 0.0618(14) Uani 1 1 d . . . . .
H45 H 0.645804 0.583854 -0.076902 0.074 Uiso 1 1 calc R U . . .
C10 C 0.0059(4) 1.2291(3) 0.9009(3) 0.0396(9) Uani 1 1 d . . . . .
H10 H -0.027308 1.291978 0.894959 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0449(4) 0.4728(3) 0.7634(3) 0.0391(8) Uani 1 1 d . . . . .
H20 H 0.138432 0.465570 0.769144 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4557(4) 0.1883(3) -0.2012(2) 0.0294(7) Uani 1 1 d . . . . .
C57 C 0.9184(5) -0.2295(3) 0.0505(4) 0.0462(11) Uani 1 1 d . . . . .
H57 H 0.885078 -0.297159 0.015593 0.055 Uiso 1 1 calc R U . . .
C58 C 1.0413(5) -0.2085(3) 0.1257(3) 0.0484(10) Uani 1 1 d . . . . .
H58 H 1.090772 -0.262157 0.143695 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6509(4) 0.8184(3) 1.2110(3) 0.0385(8) Uani 1 1 d . . . . .
H14 H 0.691190 0.820710 1.159133 0.046 Uiso 1 1 calc R U . . .
C46 C 0.4678(5) 0.4890(4) -0.0969(3) 0.0526(12) Uani 1 1 d . . . . .
H46 H 0.433933 0.486953 -0.165082 0.063 Uiso 1 1 calc R U . . .
C56 C 0.8443(4) -0.1512(3) 0.0262(3) 0.0391(9) Uani 1 1 d . . . . .
H56 H 0.760836 -0.166012 -0.025871 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5702(4) 0.4948(3) 0.1050(3) 0.0320(8) Uani 1 1 d . . . . .
B1 B 0.4492(4) 0.8236(3) 0.8326(3) 0.0310(9) Uani 1 1 d . . . . .
H1A H 0.488107 0.884395 0.906970 0.046 Uiso 1 1 calc R U . . .
H1B H 0.447012 0.738588 0.850974 0.046 Uiso 1 1 calc R U . . .
H1C H 0.334842 0.833627 0.788159 0.046 Uiso 1 1 calc R U . . .
C55 C 0.8899(4) -0.0518(3) 0.0768(3) 0.0296(7) Uani 1 1 d . . . . .
C17 C 0.5375(5) 0.8122(3) 1.3631(3) 0.0414(10) Uani 1 1 d . . . . .
H17 H 0.497850 0.809532 1.415253 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5508(4) 0.8424(3) 0.7695(2) 0.0319(8) Uani 1 1 d . . . . .
C38 C 0.9274(4) 0.1911(3) 0.3786(3) 0.0397(9) Uani 1 1 d . . . . .
H38 H 0.957338 0.222981 0.331208 0.048 Uiso 1 1 calc R U . . .
C62 C 0.5096(5) 0.2049(4) -0.2775(3) 0.0506(11) Uani 1 1 d . . . . .
H62 H 0.606576 0.209875 -0.267617 0.061 Uiso 1 1 calc R U . . .
C30 C 1.0412(4) 0.7939(3) 0.5749(3) 0.0338(8) Uani 1 1 d . . . . .
H30 H 0.989732 0.773707 0.617128 0.041 Uiso 1 1 calc R U . . .
C72 C 1.0751(4) 0.4395(3) 0.2323(3) 0.0454(10) Uani 1 1 d . . . . .
H72 H 1.055073 0.406736 0.282428 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7272(4) 0.8770(4) 0.6535(3) 0.0487(11) Uani 1 1 d . . . . .
H4 H 0.787631 0.888968 0.614881 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0043(4) 1.0558(3) 0.8352(3) 0.0385(9) Uani 1 1 d . . . . .
H12 H -0.033653 0.998974 0.784009 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4317(4) 0.5296(3) 0.5089(3) 0.0357(8) Uani 1 1 d . . . . .
C32 C 0.4145(4) 0.6261(3) 0.5475(3) 0.0393(8) Uani 1 1 d . . . . .
H32 H 0.476307 0.684237 0.544706 0.047 Uiso 1 1 calc R U . . .
C44 C 0.6451(5) 0.5485(4) 0.0546(3) 0.0523(11) Uani 1 1 d . . . . .
H44 H 0.733264 0.587871 0.088743 0.063 Uiso 1 1 calc R U . . .
C68 C 1.0168(4) 0.4675(3) 0.0678(3) 0.0417(9) Uani 1 1 d . . . . .
H68 H 0.954080 0.454609 0.004050 0.050 Uiso 1 1 calc R U . . .
C54 C 0.3699(4) 0.2172(3) 0.2482(3) 0.0396(9) Uani 1 1 d . . . . .
H54 H 0.350496 0.267687 0.208229 0.047 Uiso 1 1 calc R U . . .
C48 C 0.4409(4) 0.4387(3) 0.0509(3) 0.0401(9) Uani 1 1 d . . . . .
H48 H 0.385868 0.402431 0.083294 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4523(4) 0.8032(3) 1.2683(3) 0.0341(8) Uani 1 1 d . . . . .
H18 H 0.354669 0.794444 1.256570 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7288(5) 0.7938(4) 0.6989(3) 0.0521(12) Uani 1 1 d . . . . .
H3 H 0.789545 0.747095 0.690541 0.063 Uiso 1 1 calc R U . . .
C11 C -0.0472(4) 1.1472(3) 0.8281(3) 0.0458(10) Uani 1 1 d . . . . .
H11 H -0.119495 1.152390 0.772381 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4989(4) 0.0868(3) 0.3013(3) 0.0404(8) Uani 1 1 d . . . . .
H50 H 0.568520 0.046572 0.297023 0.048 Uiso 1 1 calc R U . . .
C37 C 0.8490(4) 0.2401(3) 0.4287(2) 0.0320(7) Uani 1 1 d . . . . .
C24 C -0.1229(4) 0.5695(4) 0.7974(3) 0.0532(11) Uani 1 1 d . . . . .
H24 H -0.146220 0.629762 0.827108 0.064 Uiso 1 1 calc R U . . .
C49 C 0.4723(4) 0.1590(3) 0.2404(3) 0.0320(8) Uani 1 1 d . . . . .
C47 C 0.3912(4) 0.4347(3) -0.0484(3) 0.0468(10) Uani 1 1 d . . . . .
H47 H 0.304025 0.394406 -0.083585 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6428(4) 0.7763(4) 0.7572(3) 0.0442(10) Uani 1 1 d . . . . .
H2 H 0.646841 0.718492 0.789142 0.053 Uiso 1 1 calc R U . . .
C69 C 1.1367(5) 0.5370(3) 0.0877(4) 0.0534(11) Uani 1 1 d . . . . .
H69 H 1.157398 0.570085 0.037866 0.064 Uiso 1 1 calc R U . . .
C66 C 0.3136(4) 0.1806(3) -0.2197(3) 0.0402(9) Uani 1 1 d . . . . .
H66 H 0.273299 0.169193 -0.169167 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5504(4) 0.9263(3) 0.7222(3) 0.0423(9) Uani 1 1 d . . . . .
H6 H 0.489536 0.973229 0.729589 0.051 Uiso 1 1 calc R U . . .
C26 C 1.0939(4) 0.7671(3) 0.4238(3) 0.0405(8) Uani 1 1 d . . . . .
H26 H 1.079268 0.727905 0.361264 0.049 Uiso 1 1 calc R U . . .
C53 C 0.2950(4) 0.2011(4) 0.3154(3) 0.0541(12) Uani 1 1 d . . . . .
H53 H 0.225312 0.240865 0.320763 0.065 Uiso 1 1 calc R U . . .
C33 C 0.3100(4) 0.6402(3) 0.5899(3) 0.0430(9) Uani 1 1 d . . . . .
H33 H 0.301517 0.707153 0.616232 0.052 Uiso 1 1 calc R U . . .
B4 B 0.1313(4) 0.6589(3) 0.8566(3) 0.0301(9) Uani 1 1 d . . . . .
H4A H 0.142192 0.712885 0.798088 0.045 Uiso 1 1 calc R U . . .
H4B H 0.239440 0.630436 0.888140 0.045 Uiso 1 1 calc R U . . .
H4C H 0.100911 0.706101 0.921881 0.045 Uiso 1 1 calc R U . . .
B2 B 0.1793(4) 0.9475(3) 0.9197(3) 0.0310(9) Uani 1 1 d . . . . .
H2A H 0.148537 0.902038 0.979009 0.047 Uiso 1 1 calc R U . . .
H2B H 0.302898 0.971421 0.941890 0.047 Uiso 1 1 calc R U . . .
H2C H 0.139408 0.893719 0.841317 0.047 Uiso 1 1 calc R U . . .
C25 C 1.0165(4) 0.7345(3) 0.4837(3) 0.0325(8) Uani 1 1 d . . . . .
B10 B 0.8045(4) 0.0382(3) 0.0608(3) 0.0313(9) Uani 1 1 d . . . . .
H10A H 0.845901 0.089277 0.009020 0.047 Uiso 1 1 calc R U . . .
H10B H 0.818188 0.090283 0.137827 0.047 Uiso 1 1 calc R U . . .
H10C H 0.684262 0.003607 0.023392 0.047 Uiso 1 1 calc R U . . .
C60 C 1.0169(4) -0.0330(3) 0.1495(3) 0.0409(9) Uani 1 1 d . . . . .
H60 H 1.052958 0.034975 0.182973 0.049 Uiso 1 1 calc R U . . .
C21 C -0.0601(5) 0.3928(3) 0.7126(3) 0.0486(10) Uani 1 1 d . . . . .
H21 H -0.037987 0.331624 0.683582 0.058 Uiso 1 1 calc R U . . .
B11 B 0.5522(4) 0.1821(3) -0.0977(3) 0.0327(9) Uani 1 1 d . . . . .
H11A H 0.553306 0.256540 -0.041203 0.049 Uiso 1 1 calc R U . . .
H11B H 0.667693 0.178250 -0.102088 0.049 Uiso 1 1 calc R U . . .
H11C H 0.509236 0.106927 -0.070767 0.049 Uiso 1 1 calc R U . . .
C65 C 0.2285(4) 0.1892(3) -0.3102(3) 0.0414(9) Uani 1 1 d . . . . .
H65 H 0.131100 0.182412 -0.321181 0.050 Uiso 1 1 calc R U . . .
C29 C 1.1405(4) 0.8828(3) 0.6054(3) 0.0404(9) Uani 1 1 d . . . . .
H29 H 1.157001 0.922182 0.668075 0.049 Uiso 1 1 calc R U . . .
C64 C 0.2842(4) 0.2073(3) -0.3828(3) 0.0438(9) Uani 1 1 d . . . . .
H64 H 0.226270 0.215104 -0.444026 0.053 Uiso 1 1 calc R U . . .
C40 C 0.9256(4) 0.0510(3) 0.4655(3) 0.0433(9) Uani 1 1 d . . . . .
H40 H 0.952196 -0.012637 0.478303 0.052 Uiso 1 1 calc R U . . .
C70 C 1.2262(5) 0.5581(3) 0.1802(5) 0.0637(14) Uani 1 1 d . . . . .
H70 H 1.309968 0.604934 0.193961 0.076 Uiso 1 1 calc R U . . .
B8 B 0.6302(4) 0.4966(3) 0.2172(3) 0.0323(8) Uani 1 1 d . . . . .
H8A H 0.751624 0.492504 0.236411 0.049 Uiso 1 1 calc R U . . .
H8B H 0.571244 0.424575 0.239735 0.049 Uiso 1 1 calc R U . . .
H8C H 0.613516 0.574211 0.261089 0.049 Uiso 1 1 calc R U . . .
C28 C 1.2143(4) 0.9131(3) 0.5440(3) 0.0434(9) Uani 1 1 d . . . . .
H28 H 1.281060 0.973907 0.564187 0.052 Uiso 1 1 calc R U . . .
C42 C 0.8090(4) 0.1899(3) 0.4984(3) 0.0422(9) Uani 1 1 d . . . . .
H42 H 0.753260 0.219958 0.533619 0.051 Uiso 1 1 calc R U . . .
C59 C 1.0912(5) -0.1100(4) 0.1740(3) 0.0540(12) Uani 1 1 d . . . . .
H59 H 1.176760 -0.094966 0.224169 0.065 Uiso 1 1 calc R U . . .
C52 C 0.3227(5) 0.1283(4) 0.3731(3) 0.0552(12) Uani 1 1 d . . . . .
H52 H 0.270147 0.116383 0.416937 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6375(4) 0.9430(4) 0.6643(3) 0.0529(11) Uani 1 1 d . . . . .
H5 H 0.634595 1.000555 0.632068 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6790(4) 0.8251(3) 1.3812(3) 0.0439(9) Uani 1 1 d . . . . .
H16 H 0.737466 0.832717 1.445930 0.053 Uiso 1 1 calc R U . . .
B5 B 0.9019(4) 0.6350(3) 0.4470(3) 0.0357(9) Uani 1 1 d . . . . .
H5A H 0.794770 0.657010 0.402303 0.054 Uiso 1 1 calc R U . . .
H5B H 0.885807 0.599063 0.515660 0.054 Uiso 1 1 calc R U . . .
H5C H 0.938380 0.573537 0.395229 0.054 Uiso 1 1 calc R U . . .
C22 C -0.1960(5) 0.4013(4) 0.7038(3) 0.0559(12) Uani 1 1 d . . . . .
H22 H -0.267722 0.346372 0.668323 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7352(4) 0.8267(3) 1.3054(3) 0.0466(10) Uani 1 1 d . . . . .
H15 H 0.832753 0.833632 1.317650 0.056 Uiso 1 1 calc R U . . .
C71 C 1.1958(5) 0.5121(4) 0.2532(4) 0.0624(14) Uani 1 1 d . . . . .
H71 H 1.256310 0.529495 0.317593 0.075 Uiso 1 1 calc R U . . .
B6 B 0.5493(4) 0.5154(3) 0.4591(3) 0.0340(9) Uani 1 1 d . . . . .
H6A H 0.574963 0.590081 0.425178 0.051 Uiso 1 1 calc R U . . .
H6B H 0.511177 0.441977 0.395666 0.051 Uiso 1 1 calc R U . . .
H6C H 0.651380 0.503396 0.518602 0.051 Uiso 1 1 calc R U . . .
B9 B 0.5563(4) 0.1716(3) 0.1646(3) 0.0313(9) Uani 1 1 d . . . . .
H9A H 0.519228 0.098716 0.100484 0.047 Uiso 1 1 calc R U . . .
H9B H 0.677602 0.177804 0.204527 0.047 Uiso 1 1 calc R U . . .
H9C H 0.535918 0.247675 0.131148 0.047 Uiso 1 1 calc R U . . .
C51 C 0.4259(5) 0.0724(4) 0.3680(3) 0.0530(11) Uani 1 1 d . . . . .
H51 H 0.447163 0.023932 0.409994 0.064 Uiso 1 1 calc R U . . .
B7 B 0.8009(4) 0.3450(3) 0.4088(3) 0.0333(8) Uani 1 1 d . . . . .
H7A H 0.863858 0.382970 0.359414 0.050 Uiso 1 1 calc R U . . .
H7B H 0.823051 0.401574 0.484643 0.050 Uiso 1 1 calc R U . . .
H7C H 0.679218 0.330264 0.367055 0.050 Uiso 1 1 calc R U . . .
B3 B 0.4153(4) 0.8024(3) 1.0834(3) 0.0308(9) Uani 1 1 d . . . . .
H3A H 0.295156 0.780768 1.078174 0.046 Uiso 1 1 calc R U . . .
H3B H 0.446155 0.738907 1.030188 0.046 Uiso 1 1 calc R U . . .
H3C H 0.435438 0.884374 1.059764 0.046 Uiso 1 1 calc R U . . .
B12 B 0.8596(4) 0.3238(3) 0.1088(3) 0.0307(8) Uani 1 1 d . . . . .
H12A H 0.752895 0.356930 0.096895 0.046 Uiso 1 1 calc R U . . .
H12B H 0.871488 0.273098 0.172193 0.046 Uiso 1 1 calc R U . . .
H12C H 0.859277 0.271800 0.034706 0.046 Uiso 1 1 calc R U . . .
C23 C -0.2279(5) 0.4891(5) 0.7462(4) 0.0663(16) Uani 1 1 d . . . . .
H23 H -0.321836 0.495002 0.740626 0.080 Uiso 1 1 calc R U . . .
C39 C 0.9640(4) 0.0970(3) 0.3953(3) 0.0485(10) Uani 1 1 d . . . . .
H39 H 1.015573 0.064462 0.358099 0.058 Uiso 1 1 calc R U . . .
C27 C 1.1919(4) 0.8558(3) 0.4536(3) 0.0443(9) Uani 1 1 d . . . . .
H27 H 1.243371 0.876772 0.411602 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2187(5) 0.5577(4) 0.5939(4) 0.0542(11) Uani 1 1 d . . . . .
H34 H 0.147560 0.567058 0.623650 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8489(5) 0.0975(3) 0.5169(3) 0.0500(10) Uani 1 1 d . . . . .
H41 H 0.822559 0.066150 0.565808 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3354(6) 0.4463(4) 0.5127(4) 0.0617(13) Uani 1 1 d . . . . .
H36 H 0.342577 0.379037 0.486193 0.074 Uiso 1 1 calc R U . . .
C63 C 0.4257(5) 0.2143(4) -0.3674(3) 0.0587(13) Uani 1 1 d . . . . .
H63 H 0.464928 0.225475 -0.418438 0.070 Uiso 1 1 calc R U . . .
C35 C 0.2308(6) 0.4607(4) 0.5542(5) 0.0714(17) Uani 1 1 d . . . . .
H35 H 0.166453 0.403478 0.555701 0.086 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'
Zr Zr -2.9673 0.5597 '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 Zr1 B4 109.31(14) . . ?
B2 Zr1 B1 108.93(15) . . ?
B2 Zr1 B4 108.89(15) . . ?
B3 Zr1 B1 109.00(15) . . ?
B3 Zr1 B4 110.88(15) . . ?
B3 Zr1 B2 109.80(14) . . ?
B10 Zr3 B11 111.45(14) . . ?
B10 Zr3 B9 108.52(15) . . ?
B11 Zr3 B9 109.89(14) . . ?
B12 Zr3 B10 107.31(14) . . ?
B12 Zr3 B11 109.37(15) . . ?
B12 Zr3 B9 110.27(14) . . ?
B8 Zr2 B7 109.83(14) . . ?
B5 Zr2 B8 108.79(15) . . ?
B5 Zr2 B7 110.10(15) . . ?
B6 Zr2 B8 109.45(14) . . ?
B6 Zr2 B5 109.93(15) . . ?
B6 Zr2 B7 108.72(15) . . ?
C72 C67 C68 117.7(4) . . ?
C72 C67 B12 121.8(3) . . ?
C68 C67 B12 120.2(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C9 C8 C7 121.4(4) . . ?
C8 C7 B2 120.9(3) . . ?
C12 C7 C8 117.4(3) . . ?
C12 C7 B2 121.6(3) . . ?
C20 C19 B4 122.0(3) . . ?
C24 C19 C20 117.0(4) . . ?
C24 C19 B4 120.9(4) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C14 C13 B3 118.5(3) . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 B3 123.4(3) . . ?
C46 C45 H45 119.1 . . ?
C46 C45 C44 121.7(4) . . ?
C44 C45 H45 119.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C62 C61 B11 121.5(3) . . ?
C66 C61 C62 116.9(3) . . ?
C66 C61 B11 121.5(3) . . ?
C58 C57 H57 120.1 . . ?
C58 C57 C56 119.9(4) . . ?
C56 C57 H57 120.1 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.9(4) . . ?
C59 C58 H58 120.1 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C45 C46 H46 120.8 . . ?
C45 C46 C47 118.5(4) . . ?
C47 C46 H46 120.8 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.2(4) . . ?
C55 C56 H56 119.4 . . ?
C44 C43 C48 116.9(4) . . ?
C44 C43 B8 121.0(3) . . ?
C48 C43 B8 122.1(3) . . ?
Zr1 B1 H1A 68.9 . . ?
Zr1 B1 H1B 74.8 . . ?
Zr1 B1 H1C 67.9 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C1 B1 Zr1 175.7(3) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
C56 C55 B10 124.1(3) . . ?
C56 C55 C60 117.2(3) . . ?
C60 C55 B10 118.6(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C2 C1 B1 122.3(4) . . ?
C6 C1 B1 120.5(3) . . ?
C6 C1 C2 117.2(4) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.2(4) . . ?
C39 C38 H38 118.9 . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.7(4) . . ?
C63 C62 H62 119.2 . . ?
C25 C30 H30 119.5 . . ?
C25 C30 C29 121.1(4) . . ?
C29 C30 H30 119.5 . . ?
C67 C72 H72 119.8 . . ?
C67 C72 C71 120.3(4) . . ?
C71 C72 H72 119.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C7 C12 H12 119.4 . . ?
C7 C12 C11 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C32 C31 B6 121.2(4) . . ?
C32 C31 C36 116.8(4) . . ?
C36 C31 B6 121.9(4) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 121.9(4) . . ?
C69 C68 H68 119.0 . . ?
C49 C54 H54 120.0 . . ?
C49 C54 C53 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C43 C48 H48 119.2 . . ?
C47 C48 C43 121.6(4) . . ?
C47 C48 H48 119.2 . . ?
C13 C18 C17 121.3(4) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C51 C50 C49 121.3(4) . . ?
C38 C37 C42 116.3(3) . . ?
C38 C37 B7 123.4(3) . . ?
C42 C37 B7 120.2(3) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.7(4) . . ?
C23 C24 H24 119.2 . . ?
C54 C49 B9 122.2(4) . . ?
C50 C49 C54 118.3(3) . . ?
C50 C49 B9 119.6(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C68 C69 H69 120.3 . . ?
C70 C69 C68 119.4(4) . . ?
C70 C69 H69 120.3 . . ?
C61 C66 H66 119.1 . . ?
C61 C66 C65 121.7(4) . . ?
C65 C66 H66 119.1 . . ?
C1 C6 H6 119.3 . . ?
C1 C6 C5 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C27 C26 C25 121.4(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
Zr1 B4 H4A 67.1 . . ?
Zr1 B4 H4B 74.5 . . ?
Zr1 B4 H4C 70.1 . . ?
C19 B4 Zr1 175.7(3) . . ?
C19 B4 H4A 109.5 . . ?
C19 B4 H4B 109.5 . . ?
C19 B4 H4C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
Zr1 B2 H2A 73.5 . . ?
Zr1 B2 H2B 67.2 . . ?
Zr1 B2 H2C 71.0 . . ?
C7 B2 Zr1 176.3(3) . . ?
C7 B2 H2A 109.5 . . ?
C7 B2 H2B 109.5 . . ?
C7 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C30 C25 C26 117.6(3) . . ?
C30 C25 B5 121.8(4) . . ?
C26 C25 B5 120.6(3) . . ?
Zr3 B10 H10A 73.5 . . ?
Zr3 B10 H10B 63.4 . . ?
Zr3 B10 H10C 74.9 . . ?
C55 B10 Zr3 172.8(3) . . ?
C55 B10 H10A 109.5 . . ?
C55 B10 H10B 109.5 . . ?
C55 B10 H10C 109.5 . . ?
H10A B10 H10B 109.5 . . ?
H10A B10 H10C 109.5 . . ?
H10B B10 H10C 109.5 . . ?
C55 C60 H60 119.0 . . ?
C59 C60 C55 122.0(4) . . ?
C59 C60 H60 119.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
Zr3 B11 H11A 68.2 . . ?
Zr3 B11 H11B 72.1 . . ?
Zr3 B11 H11C 71.4 . . ?
C61 B11 Zr3 177.6(3) . . ?
C61 B11 H11A 109.5 . . ?
C61 B11 H11B 109.5 . . ?
C61 B11 H11C 109.5 . . ?
H11A B11 H11B 109.5 . . ?
H11A B11 H11C 109.5 . . ?
H11B B11 H11C 109.5 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.1(4) . . ?
C64 C65 H65 120.0 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.2 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.8(4) . . ?
C63 C64 H64 120.1 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C41 C40 C39 119.4(4) . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.7(4) . . ?
C71 C70 H70 119.7 . . ?
Zr2 B8 H8A 70.0 . . ?
Zr2 B8 H8B 70.5 . . ?
Zr2 B8 H8C 71.1 . . ?
C43 B8 Zr2 179.3(3) . . ?
C43 B8 H8A 109.5 . . ?
C43 B8 H8B 109.5 . . ?
C43 B8 H8C 109.5 . . ?
H8A B8 H8B 109.5 . . ?
H8A B8 H8C 109.5 . . ?
H8B B8 H8C 109.5 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(4) . . ?
C41 C42 H42 119.3 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.2 . . ?
Zr2 B5 H5A 65.1 . . ?
Zr2 B5 H5B 74.4 . . ?
Zr2 B5 H5C 72.2 . . ?
C25 B5 Zr2 174.5(3) . . ?
C25 B5 H5A 109.5 . . ?
C25 B5 H5B 109.5 . . ?
C25 B5 H5C 109.5 . . ?
H5A B5 H5B 109.5 . . ?
H5A B5 H5C 109.5 . . ?
H5B B5 H5C 109.5 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C72 C71 H71 120.1 . . ?
C70 C71 C72 119.9(4) . . ?
C70 C71 H71 120.1 . . ?
Zr2 B6 H6A 69.0 . . ?
Zr2 B6 H6B 70.9 . . ?
Zr2 B6 H6C 71.7 . . ?
C31 B6 Zr2 178.4(3) . . ?
C31 B6 H6A 109.5 . . ?
C31 B6 H6B 109.5 . . ?
C31 B6 H6C 109.5 . . ?
H6A B6 H6B 109.5 . . ?
H6A B6 H6C 109.5 . . ?
H6B B6 H6C 109.5 . . ?
Zr3 B9 H9A 69.1 . . ?
Zr3 B9 H9B 67.1 . . ?
Zr3 B9 H9C 75.5 . . ?
C49 B9 Zr3 174.9(3) . . ?
C49 B9 H9A 109.5 . . ?
C49 B9 H9B 109.5 . . ?
C49 B9 H9C 109.5 . . ?
H9A B9 H9B 109.5 . . ?
H9A B9 H9C 109.5 . . ?
H9B B9 H9C 109.5 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(4) . . ?
C52 C51 H51 120.1 . . ?
Zr2 B7 H7A 73.5 . . ?
Zr2 B7 H7B 69.3 . . ?
Zr2 B7 H7C 68.8 . . ?
C37 B7 Zr2 177.0(3) . . ?
C37 B7 H7A 109.5 . . ?
C37 B7 H7B 109.5 . . ?
C37 B7 H7C 109.5 . . ?
H7A B7 H7B 109.5 . . ?
H7A B7 H7C 109.5 . . ?
H7B B7 H7C 109.5 . . ?
Zr1 B3 H3A 74.2 . . ?
Zr1 B3 H3B 71.3 . . ?
Zr1 B3 H3C 66.2 . . ?
C13 B3 Zr1 175.3(3) . . ?
C13 B3 H3A 109.5 . . ?
C13 B3 H3B 109.5 . . ?
C13 B3 H3C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
Zr3 B12 H12A 76.2 . . ?
Zr3 B12 H12B 70.4 . . ?
Zr3 B12 H12C 65.2 . . ?
C67 B12 Zr3 173.7(3) . . ?
C67 B12 H12A 109.5 . . ?
C67 B12 H12B 109.5 . . ?
C67 B12 H12C 109.5 . . ?
H12A B12 H12B 109.5 . . ?
H12A B12 H12C 109.5 . . ?
H12B B12 H12C 109.5 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C62 C63 C64 119.8(4) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
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
Zr1 B1 2.328(4) . ?
Zr1 B4 2.336(4) . ?
Zr1 B2 2.320(4) . ?
Zr1 B3 2.320(4) . ?
Zr3 B10 2.323(4) . ?
Zr3 B11 2.323(4) . ?
Zr3 B9 2.332(4) . ?
Zr3 B12 2.316(4) . ?
Zr2 B8 2.331(4) . ?
Zr2 B5 2.323(4) . ?
Zr2 B6 2.319(4) . ?
Zr2 B7 2.331(4) . ?
C67 C72 1.390(6) . ?
C67 C68 1.398(5) . ?
C67 B12 1.576(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.399(5) . ?
C8 C9 1.376(5) . ?
C7 C12 1.391(5) . ?
C7 B2 1.569(5) . ?
C19 C20 1.400(5) . ?
C19 C24 1.390(6) . ?
C19 B4 1.566(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(6) . ?
C13 C14 1.402(5) . ?
C13 C18 1.372(5) . ?
C13 B3 1.580(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.364(7) . ?
C45 C44 1.383(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C61 C62 1.390(6) . ?
C61 C66 1.384(5) . ?
C61 B11 1.574(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(7) . ?
C57 C56 1.390(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(7) . ?
C56 H56 0.9500 . ?
C56 C55 1.390(5) . ?
C43 C44 1.388(6) . ?
C43 C48 1.397(5) . ?
C43 B8 1.570(5) . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
B1 C1 1.573(6) . ?
C55 B10 1.574(5) . ?
C55 C60 1.398(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(6) . ?
C17 C16 1.376(6) . ?
C1 C2 1.393(6) . ?
C1 C6 1.387(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(5) . ?
C38 C39 1.388(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C25 1.393(5) . ?
C30 C29 1.399(6) . ?
C72 H72 0.9500 . ?
C72 C71 1.404(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.363(7) . ?
C4 C5 1.370(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(6) . ?
C31 C32 1.390(5) . ?
C31 B6 1.571(5) . ?
C31 C36 1.408(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(5) . ?
C44 H44 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.377(6) . ?
C54 H54 0.9500 . ?
C54 C49 1.393(5) . ?
C54 C53 1.410(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.382(6) . ?
C18 H18 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.390(6) . ?
C11 H11 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.393(5) . ?
C50 C51 1.386(5) . ?
C37 C42 1.402(5) . ?
C37 B7 1.578(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(6) . ?
C49 B9 1.575(5) . ?
C47 H47 0.9500 . ?
C2 H2 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.373(7) . ?
C66 H66 0.9500 . ?
C66 C65 1.390(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(5) . ?
C26 C27 1.389(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.370(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(6) . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
C25 B5 1.585(6) . ?
B10 H10A 1.2000 . ?
B10 H10B 1.2000 . ?
B10 H10C 1.2000 . ?
C60 H60 0.9500 . ?
C60 C59 1.378(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(7) . ?
B11 H11A 1.2000 . ?
B11 H11B 1.2000 . ?
B11 H11C 1.2000 . ?
C65 H65 0.9500 . ?
C65 C64 1.356(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.377(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.384(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.373(6) . ?
C40 C41 1.364(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(8) . ?
B8 H8A 1.2000 . ?
B8 H8B 1.2000 . ?
B8 H8C 1.2000 . ?
C28 H28 0.9500 . ?
C28 C27 1.374(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(6) . ?
C59 H59 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.373(7) . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.368(6) . ?
B5 H5A 1.2000 . ?
B5 H5B 1.2000 . ?
B5 H5C 1.2000 . ?
C22 H22 0.9500 . ?
C22 C23 1.370(7) . ?
C15 H15 0.9500 . ?
C71 H71 0.9500 . ?
B6 H6A 1.2000 . ?
B6 H6B 1.2000 . ?
B6 H6C 1.2000 . ?
B9 H9A 1.2000 . ?
B9 H9B 1.2000 . ?
B9 H9C 1.2000 . ?
C51 H51 0.9500 . ?
B7 H7A 1.2000 . ?
B7 H7B 1.2000 . ?
B7 H7C 1.2000 . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
B12 H12A 1.2000 . ?
B12 H12B 1.2000 . ?
B12 H12C 1.2000 . ?
C23 H23 0.9500 . ?
C39 H39 0.9500 . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.383(7) . ?
C41 H41 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.376(7) . ?
C63 H63 0.9500 . ?
C35 H35 0.9500 . ?
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
C67 C72 C71 C70 -1.3(7) . . . . ?
C67 C68 C69 C70 -1.7(6) . . . . ?
C8 C7 C12 C11 1.7(6) . . . . ?
C8 C9 C10 C11 2.5(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C7 C12 C11 C10 -0.2(7) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C19 C24 C23 C22 0.6(8) . . . . ?
C9 C8 C7 C12 -1.2(5) . . . . ?
C9 C8 C7 B2 174.2(3) . . . . ?
C9 C10 C11 C12 -2.0(6) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C20 C19 C24 C23 -1.5(7) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C61 C62 C63 C64 0.1(8) . . . . ?
C61 C66 C65 C64 -1.1(7) . . . . ?
C57 C58 C59 C60 2.0(7) . . . . ?
C57 C56 C55 B10 -173.6(4) . . . . ?
C57 C56 C55 C60 3.3(6) . . . . ?
C58 C57 C56 C55 -0.8(6) . . . . ?
C14 C13 C18 C17 0.8(6) . . . . ?
C46 C45 C44 C43 -0.9(8) . . . . ?
C56 C57 C58 C59 -1.9(6) . . . . ?
C56 C55 C60 C59 -3.2(6) . . . . ?
C43 C48 C47 C46 -1.7(7) . . . . ?
B1 C1 C2 C3 178.4(4) . . . . ?
B1 C1 C6 C5 -178.6(4) . . . . ?
C55 C60 C59 C58 0.7(7) . . . . ?
C17 C16 C15 C14 1.8(6) . . . . ?
C1 C6 C5 C4 -0.7(6) . . . . ?
C38 C37 C42 C41 1.3(6) . . . . ?
C62 C61 C66 C65 -0.1(6) . . . . ?
C30 C29 C28 C27 -0.7(6) . . . . ?
C72 C67 C68 C69 3.1(6) . . . . ?
C4 C3 C2 C1 1.2(7) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C31 C36 C35 C34 -0.4(9) . . . . ?
C32 C31 C36 C35 -1.0(8) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C44 C45 C46 C47 0.9(8) . . . . ?
C44 C43 C48 C47 1.6(6) . . . . ?
C68 C67 C72 C71 -1.6(6) . . . . ?
C68 C69 C70 C71 -1.3(7) . . . . ?
C54 C53 C52 C51 1.8(7) . . . . ?
C48 C43 C44 C45 -0.3(7) . . . . ?
C18 C13 C14 C15 -0.3(6) . . . . ?
C18 C17 C16 C15 -1.4(6) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C37 C38 C39 C40 -2.0(7) . . . . ?
C37 C42 C41 C40 -1.8(7) . . . . ?
C24 C19 C20 C21 1.4(6) . . . . ?
C49 C54 C53 C52 -0.1(6) . . . . ?
C49 C50 C51 C52 1.6(6) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C69 C70 C71 C72 2.8(7) . . . . ?
C66 C61 C62 C63 0.6(7) . . . . ?
C66 C65 C64 C63 1.8(7) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C53 C54 C49 C50 -0.9(5) . . . . ?
C53 C54 C49 B9 178.3(3) . . . . ?
C53 C52 C51 C50 -2.6(7) . . . . ?
C33 C34 C35 C36 1.3(9) . . . . ?
B4 C19 C20 C21 -174.7(4) . . . . ?
B4 C19 C24 C23 174.6(5) . . . . ?
B2 C7 C12 C11 -173.7(4) . . . . ?
C25 C30 C29 C28 0.7(5) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
B10 C55 C60 C59 173.8(4) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
B11 C61 C62 C63 -177.5(5) . . . . ?
B11 C61 C66 C65 178.0(4) . . . . ?
C65 C64 C63 C62 -1.3(8) . . . . ?
C29 C30 C25 C26 -0.3(5) . . . . ?
C29 C30 C25 B5 -178.5(3) . . . . ?
C29 C28 C27 C26 0.3(6) . . . . ?
B8 C43 C44 C45 179.0(4) . . . . ?
B8 C43 C48 C47 -177.7(4) . . . . ?
C5 C4 C3 C2 -1.3(7) . . . . ?
C16 C17 C18 C13 0.1(6) . . . . ?
B6 C31 C32 C33 178.7(3) . . . . ?
B6 C31 C36 C35 -178.2(5) . . . . ?
C51 C50 C49 C54 0.1(5) . . . . ?
C51 C50 C49 B9 -179.0(4) . . . . ?
B7 C37 C42 C41 179.6(4) . . . . ?
B3 C13 C14 C15 177.4(4) . . . . ?
B3 C13 C18 C17 -176.8(4) . . . . ?
B12 C67 C72 C71 171.4(4) . . . . ?
B12 C67 C68 C69 -170.0(3) . . . . ?
C39 C38 C37 C42 0.6(6) . . . . ?
C39 C38 C37 B7 -177.6(4) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
C27 C26 C25 C30 -0.2(6) . . . . ?
C27 C26 C25 B5 178.1(4) . . . . ?
C41 C40 C39 C38 1.5(6) . . . . ?
C36 C31 C32 C33 1.5(6) . . . . ?
