#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:20:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180133 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103140.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_7103140
loop_
_publ_author_name
'Mlondo, Sibusiso N'
'O'Brien, Paul'
'Thomas, P John'
'Helliwell, Madeleine'
'Raftery, James'
'Procter, David J'
_publ_section_title
;
 Methanolysis of tetraphenylborate (BPh4(-)) as a reaction unit in
 halotris(2,4-pentadianato) complexes of Zr(IV) and Hf(IV).
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2456
_journal_page_last               2458
_journal_paper_doi               10.1039/b800791h
_journal_year                    2008
_chemical_formula_sum            'C44 H51 B2 Hf O8'
_chemical_formula_weight         907.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.637(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.841(3)
_cell_length_b                   12.4200(9)
_cell_length_c                   20.5810(14)
_cell_measurement_reflns_used    8582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7095
_cell_measurement_theta_min      2.194
_cell_volume                     8259.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34953
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.6985
_exptl_absorpt_correction_T_min  0.5119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                6845
_reflns_number_total             9822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800791h.txt
_cod_data_source_block           s2635n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103140
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.862992(5) 0.125493(16) 0.719099(9) 0.02436(6) Uani 1 1 d . . .
O1 O 0.87392(9) 0.0141(2) 0.65058(15) 0.0293(7) Uani 1 1 d . . .
O2 O 0.92319(9) 0.0619(2) 0.78637(15) 0.0293(7) Uani 1 1 d . . .
O3 O 0.80191(9) 0.0794(2) 0.64556(14) 0.0281(7) Uani 1 1 d . . .
O4 O 0.85076(9) -0.0116(2) 0.76905(15) 0.0296(7) Uani 1 1 d . . .
O5 O 0.87753(8) 0.1818(2) 0.82959(14) 0.0254(6) Uani 1 1 d . . .
O6 O 0.82481(8) 0.2484(2) 0.73590(14) 0.0245(6) Uani 1 1 d . . .
O7 O 0.90582(8) 0.2507(2) 0.72013(14) 0.0279(7) Uani 1 1 d . . .
O8 O 0.84885(8) 0.2251(2) 0.62190(13) 0.0263(7) Uani 1 1 d . . .
C1 C 0.89433(15) -0.1189(4) 0.5907(2) 0.0404(11) Uani 1 1 d . . .
H1A H 0.8646 -0.1307 0.5617 0.061 Uiso 1 1 calc R . .
H1B H 0.9085 -0.1885 0.6042 0.061 Uiso 1 1 calc R . .
H1C H 0.9056 -0.0776 0.5626 0.061 Uiso 1 1 calc R . .
C2 C 0.90090(15) -0.0573(4) 0.6578(3) 0.0344(11) Uani 1 1 d . . .
C3 C 0.93525(16) -0.0779(5) 0.7217(3) 0.0488(14) Uani 1 1 d . . .
H3 H 0.9527 -0.1368 0.7238 0.059 Uiso 1 1 calc R . .
C4 C 0.94521(14) -0.0147(4) 0.7834(3) 0.0386(12) Uani 1 1 d . . .
C5 C 0.98414(16) -0.0361(5) 0.8501(3) 0.0600(17) Uani 1 1 d . . .
H5A H 1.0028 0.0258 0.8601 0.090 Uiso 1 1 calc R . .
H5B H 0.9978 -0.1004 0.8429 0.090 Uiso 1 1 calc R . .
H5C H 0.9774 -0.0478 0.8909 0.090 Uiso 1 1 calc R . .
C6 C 0.74514(13) -0.0169(4) 0.5604(2) 0.0333(11) Uani 1 1 d . . .
H6A H 0.7249 0.0378 0.5583 0.050 Uiso 1 1 calc R . .
H6B H 0.7327 -0.0885 0.5549 0.050 Uiso 1 1 calc R . .
H6C H 0.7534 -0.0045 0.5215 0.050 Uiso 1 1 calc R . .
C7 C 0.78225(13) -0.0101(4) 0.6313(2) 0.0282(10) Uani 1 1 d . . .
C8 C 0.79326(14) -0.0969(3) 0.6789(2) 0.0322(11) Uani 1 1 d . . .
H8 H 0.7781 -0.1622 0.6640 0.039 Uiso 1 1 calc R . .
C9 C 0.82574(14) -0.0909(4) 0.7476(2) 0.0314(10) Uani 1 1 d . . .
C10 C 0.83274(16) -0.1777(4) 0.8021(3) 0.0469(14) Uani 1 1 d . . .
H10A H 0.8618 -0.2005 0.8226 0.070 Uiso 1 1 calc R . .
H10B H 0.8148 -0.2393 0.7788 0.070 Uiso 1 1 calc R . .
H10C H 0.8262 -0.1501 0.8406 0.070 Uiso 1 1 calc R . .
C11 C 0.80806(13) 0.1965(3) 0.8420(2) 0.0281(10) Uani 1 1 d . . .
C12 C 0.77483(13) 0.1343(3) 0.7957(2) 0.0299(10) Uani 1 1 d . . .
H12 H 0.7713 0.1228 0.7477 0.036 Uiso 1 1 calc R . .
C13 C 0.74656(14) 0.0885(4) 0.8173(2) 0.0348(11) Uani 1 1 d . . .
H13 H 0.7240 0.0474 0.7841 0.042 Uiso 1 1 calc R . .
C14 C 0.75116(14) 0.1025(4) 0.8870(2) 0.0363(11) Uani 1 1 d . . .
H14 H 0.7321 0.0708 0.9021 0.044 Uiso 1 1 calc R . .
C15 C 0.78404(15) 0.1635(4) 0.9348(2) 0.0365(11) Uani 1 1 d . . .
H15 H 0.7877 0.1735 0.9829 0.044 Uiso 1 1 calc R . .
C16 C 0.81157(14) 0.2098(4) 0.9120(2) 0.0312(10) Uani 1 1 d . . .
H16 H 0.8337 0.2522 0.9452 0.037 Uiso 1 1 calc R . .
C17 C 0.85524(13) 0.3702(4) 0.8528(2) 0.0258(9) Uani 1 1 d . . .
C18 C 0.82651(14) 0.4470(4) 0.8525(2) 0.0293(10) Uani 1 1 d . . .
H18 H 0.7980 0.4288 0.8321 0.035 Uiso 1 1 calc R . .
C19 C 0.83877(15) 0.5494(4) 0.8813(2) 0.0332(11) Uani 1 1 d . . .
H19 H 0.8185 0.6005 0.8789 0.040 Uiso 1 1 calc R . .
C20 C 0.88008(15) 0.5773(4) 0.9134(2) 0.0349(11) Uani 1 1 d . . .
H20 H 0.8885 0.6466 0.9341 0.042 Uiso 1 1 calc R . .
C21 C 0.90879(14) 0.5031(4) 0.9148(2) 0.0336(11) Uani 1 1 d . . .
H21 H 0.9373 0.5214 0.9366 0.040 Uiso 1 1 calc R . .
C22 C 0.89686(14) 0.4027(4) 0.8851(2) 0.0303(10) Uani 1 1 d . . .
H22 H 0.9175 0.3535 0.8865 0.036 Uiso 1 1 calc R . .
C23 C 0.89890(14) 0.1302(4) 0.8984(2) 0.0363(11) Uani 1 1 d . . .
H23A H 0.9039 0.1826 0.9369 0.054 Uiso 1 1 calc R . .
H23B H 0.9254 0.1019 0.9028 0.054 Uiso 1 1 calc R . .
H23C H 0.8820 0.0709 0.9024 0.054 Uiso 1 1 calc R . .
C24 C 0.79028(13) 0.3099(4) 0.6897(2) 0.0285(10) Uani 1 1 d . . .
H24A H 0.7733 0.3281 0.7147 0.043 Uiso 1 1 calc R . .
H24B H 0.7738 0.2680 0.6463 0.043 Uiso 1 1 calc R . .
H24C H 0.7999 0.3762 0.6760 0.043 Uiso 1 1 calc R . .
C25 C 0.87551(13) 0.4225(4) 0.6448(2) 0.0281(10) Uani 1 1 d . . .
C26 C 0.87539(14) 0.4711(4) 0.7059(2) 0.0339(11) Uani 1 1 d . . .
H26 H 0.8835 0.4295 0.7486 0.041 Uiso 1 1 calc R . .
C27 C 0.86405(13) 0.5771(4) 0.7068(2) 0.0327(11) Uani 1 1 d . . .
H27 H 0.8643 0.6072 0.7495 0.039 Uiso 1 1 calc R . .
C28 C 0.85226(14) 0.6393(4) 0.6454(3) 0.0385(11) Uani 1 1 d . . .
H28 H 0.8445 0.7124 0.6454 0.046 Uiso 1 1 calc R . .
C29 C 0.85193(14) 0.5938(4) 0.5843(2) 0.0368(11) Uani 1 1 d . . .
H29 H 0.8436 0.6358 0.5418 0.044 Uiso 1 1 calc R . .
C30 C 0.86343(14) 0.4882(4) 0.5839(2) 0.0333(11) Uani 1 1 d . . .
H30 H 0.8632 0.4591 0.5411 0.040 Uiso 1 1 calc R . .
C31 C 0.91374(14) 0.2705(4) 0.6008(2) 0.0309(10) Uani 1 1 d . . .
C32 C 0.94522(13) 0.3374(4) 0.6036(2) 0.0327(11) Uani 1 1 d . . .
H32 H 0.9502 0.4022 0.6306 0.039 Uiso 1 1 calc R . .
C33 C 0.96997(14) 0.3138(4) 0.5688(2) 0.0376(11) Uani 1 1 d . . .
H33 H 0.9914 0.3617 0.5723 0.045 Uiso 1 1 calc R . .
C34 C 0.96301(15) 0.2199(4) 0.5289(3) 0.0414(13) Uani 1 1 d . . .
H34 H 0.9797 0.2028 0.5050 0.050 Uiso 1 1 calc R . .
C35 C 0.93202(16) 0.1521(4) 0.5243(3) 0.0416(13) Uani 1 1 d . . .
H35 H 0.9269 0.0881 0.4965 0.050 Uiso 1 1 calc R . .
C36 C 0.90816(15) 0.1762(4) 0.5598(2) 0.0372(11) Uani 1 1 d . . .
H36 H 0.8871 0.1271 0.5564 0.045 Uiso 1 1 calc R . .
C37 C 0.94755(13) 0.2762(4) 0.7676(2) 0.0367(12) Uani 1 1 d . . .
H37A H 0.9663 0.2400 0.7512 0.055 Uiso 1 1 calc R . .
H37B H 0.9535 0.2518 0.8164 0.055 Uiso 1 1 calc R . .
H37C H 0.9516 0.3542 0.7679 0.055 Uiso 1 1 calc R . .
C38 C 0.81631(14) 0.2342(4) 0.5511(2) 0.0380(12) Uani 1 1 d . . .
H38A H 0.8281 0.2473 0.5168 0.057 Uiso 1 1 calc R . .
H38B H 0.7982 0.2943 0.5494 0.057 Uiso 1 1 calc R . .
H38C H 0.8003 0.1673 0.5383 0.057 Uiso 1 1 calc R . .
B1 B 0.84079(15) 0.2526(4) 0.8181(2) 0.0256(11) Uani 1 1 d . . .
B2 B 0.88668(16) 0.2971(4) 0.6439(3) 0.0302(12) Uani 1 1 d . . .
C39 C 0.00325(16) 0.6464(4) 0.7871(3) 0.0437(13) Uani 1 1 d . . .
C40 C 0.04115(17) 0.6280(5) 0.8434(3) 0.0535(14) Uani 1 1 d . . .
H40 H 0.0642 0.6142 0.8334 0.064 Uiso 1 1 calc R . .
C41 C 0.04698(18) 0.6289(5) 0.9140(3) 0.0555(14) Uani 1 1 d . . .
H41 H 0.0737 0.6137 0.9511 0.067 Uiso 1 1 calc R . .
C42 C 0.01638(18) 0.6502(5) 0.9316(3) 0.0566(16) Uani 1 1 d . . .
H42 H 0.0210 0.6520 0.9806 0.068 Uiso 1 1 calc R . .
C43 C -0.0227(2) 0.6699(5) 0.8766(3) 0.0675(18) Uani 1 1 d . . .
H43 H -0.0450 0.6860 0.8882 0.081 Uiso 1 1 calc R . .
C44 C -0.02945(18) 0.6664(5) 0.8050(3) 0.0627(17) Uani 1 1 d . . .
H44 H -0.0565 0.6778 0.7679 0.075 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
O1 Hf1 O4 86.31(11) . . ?
O1 Hf1 O3 77.40(11) . . ?
O4 Hf1 O3 76.42(11) . . ?
O1 Hf1 O2 76.50(11) . . ?
O4 Hf1 O2 75.76(11) . . ?
O3 Hf1 O2 142.71(12) . . ?
O1 Hf1 O6 150.44(10) . . ?
O4 Hf1 O6 102.07(11) . . ?
O3 Hf1 O6 77.17(11) . . ?
O2 Hf1 O6 132.95(10) . . ?
O1 Hf1 O7 98.00(11) . . ?
O4 Hf1 O7 148.98(11) . . ?
O3 Hf1 O7 134.56(10) . . ?
O2 Hf1 O7 75.47(11) . . ?
O6 Hf1 O7 89.25(11) . . ?
O1 Hf1 O5 148.88(11) . . ?
O4 Hf1 O5 76.28(10) . . ?
O3 Hf1 O5 121.79(10) . . ?
O2 Hf1 O5 74.32(10) . . ?
O6 Hf1 O5 60.00(10) . . ?
O7 Hf1 O5 85.02(10) . . ?
O1 Hf1 O8 78.50(11) . . ?
O4 Hf1 O8 150.15(11) . . ?
O3 Hf1 O8 75.27(10) . . ?
O2 Hf1 O8 124.12(11) . . ?
O6 Hf1 O8 80.67(10) . . ?
O7 Hf1 O8 59.69(10) . . ?
O5 Hf1 O8 127.64(11) . . ?
C2 O1 Hf1 136.3(3) . . ?
C4 O2 Hf1 136.5(3) . . ?
C7 O3 Hf1 133.7(3) . . ?
C9 O4 Hf1 135.3(3) . . ?
C23 O5 B1 118.0(3) . . ?
C23 O5 Hf1 131.3(3) . . ?
B1 O5 Hf1 102.8(2) . . ?
C24 O6 B1 121.6(3) . . ?
C24 O6 Hf1 134.4(2) . . ?
B1 O6 Hf1 103.8(2) . . ?
C37 O7 B2 119.5(3) . . ?
C37 O7 Hf1 133.8(3) . . ?
B2 O7 Hf1 104.9(2) . . ?
C38 O8 B2 119.2(3) . . ?
C38 O8 Hf1 137.3(3) . . ?
B2 O8 Hf1 103.5(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.1(4) . . ?
O1 C2 C1 115.9(4) . . ?
C3 C2 C1 120.0(5) . . ?
C2 C3 C4 122.1(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
O2 C4 C3 123.3(4) . . ?
O2 C4 C5 116.5(4) . . ?
C3 C4 C5 120.1(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 123.4(4) . . ?
O3 C7 C6 116.3(4) . . ?
C8 C7 C6 120.3(4) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
O4 C9 C8 123.2(4) . . ?
O4 C9 C10 115.5(4) . . ?
C8 C9 C10 121.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 116.0(4) . . ?
C12 C11 B1 123.4(4) . . ?
C16 C11 B1 120.6(4) . . ?
C11 C12 C13 122.2(4) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 122.5(4) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
C22 C17 C18 115.7(4) . . ?
C22 C17 B1 122.9(4) . . ?
C18 C17 B1 121.4(4) . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 122.4(5) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 115.8(4) . . ?
C26 C25 B2 121.7(4) . . ?
C30 C25 B2 122.4(4) . . ?
C27 C26 C25 122.7(4) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 121.9(4) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C32 C31 C36 115.4(4) . . ?
C32 C31 B2 122.0(4) . . ?
C36 C31 B2 122.6(4) . . ?
C31 C32 C33 122.8(5) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 122.6(5) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 B1 O6 92.1(3) . . ?
O5 B1 C17 111.5(4) . . ?
O6 B1 C17 114.5(3) . . ?
O5 B1 C11 113.5(4) . . ?
O6 B1 C11 110.3(3) . . ?
C17 B1 C11 113.2(4) . . ?
O8 B2 O7 91.8(3) . . ?
O8 B2 C31 112.9(4) . . ?
O7 B2 C31 112.3(4) . . ?
O8 B2 C25 112.2(4) . . ?
O7 B2 C25 110.9(4) . . ?
C31 B2 C25 114.7(4) . . ?
C40 C39 C44 116.5(5) . . ?
C40 C39 C39 122.9(6) . 2_556 ?
C44 C39 C39 120.7(6) . 2_556 ?
C39 C40 C41 122.3(5) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 118.4(6) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 120.8(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 120.3(6) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
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 O1 2.129(3) . ?
Hf1 O4 2.131(3) . ?
Hf1 O3 2.132(3) . ?
Hf1 O2 2.147(3) . ?
Hf1 O6 2.175(3) . ?
Hf1 O7 2.179(3) . ?
Hf1 O5 2.215(3) . ?
Hf1 O8 2.216(3) . ?
O1 C2 1.273(5) . ?
O2 C4 1.254(5) . ?
O3 C7 1.280(5) . ?
O4 C9 1.275(5) . ?
O5 C23 1.436(5) . ?
O5 B1 1.514(6) . ?
O6 C24 1.415(5) . ?
O6 B1 1.535(5) . ?
O7 C37 1.424(5) . ?
O7 B2 1.527(5) . ?
O8 C38 1.424(5) . ?
O8 B2 1.520(6) . ?
C1 C2 1.506(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.381(7) . ?
C3 C4 1.403(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.498(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.492(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.394(6) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.497(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.393(6) . ?
C11 C16 1.402(5) . ?
C11 B1 1.613(6) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.405(6) . ?
C17 C18 1.403(6) . ?
C17 B1 1.609(6) . ?
C18 C19 1.391(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
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 C26 1.396(6) . ?
C25 C30 1.398(6) . ?
C25 B2 1.610(7) . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.381(6) . ?
C31 C36 1.407(6) . ?
C31 B2 1.608(7) . ?
C32 C33 1.393(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.371(7) . ?
C39 C44 1.394(7) . ?
C39 C39 1.442(10) 2_556 ?
C40 C41 1.375(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.321(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(8) . ?
C43 H43 0.9500 . ?
C44 H44 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
O4 Hf1 O1 C2 -67.6(4) . . . . ?
O3 Hf1 O1 C2 -144.5(4) . . . . ?
O2 Hf1 O1 C2 8.6(4) . . . . ?
O6 Hf1 O1 C2 -175.7(4) . . . . ?
O7 Hf1 O1 C2 81.5(4) . . . . ?
O5 Hf1 O1 C2 -12.1(5) . . . . ?
O8 Hf1 O1 C2 138.3(4) . . . . ?
O1 Hf1 O2 C4 -11.7(4) . . . . ?
O4 Hf1 O2 C4 77.9(4) . . . . ?
O3 Hf1 O2 C4 35.1(5) . . . . ?
O6 Hf1 O2 C4 171.3(4) . . . . ?
O7 Hf1 O2 C4 -113.8(5) . . . . ?
O5 Hf1 O2 C4 157.4(5) . . . . ?
O8 Hf1 O2 C4 -77.4(5) . . . . ?
O1 Hf1 O3 C7 62.7(4) . . . . ?
O4 Hf1 O3 C7 -26.5(3) . . . . ?
O2 Hf1 O3 C7 16.2(4) . . . . ?
O6 Hf1 O3 C7 -132.5(4) . . . . ?
O7 Hf1 O3 C7 151.5(3) . . . . ?
O5 Hf1 O3 C7 -90.6(4) . . . . ?
O8 Hf1 O3 C7 143.9(4) . . . . ?
O1 Hf1 O4 C9 -57.0(4) . . . . ?
O3 Hf1 O4 C9 20.9(4) . . . . ?
O2 Hf1 O4 C9 -134.0(4) . . . . ?
O6 Hf1 O4 C9 94.3(4) . . . . ?
O7 Hf1 O4 C9 -156.4(4) . . . . ?
O5 Hf1 O4 C9 149.0(4) . . . . ?
O8 Hf1 O4 C9 2.1(5) . . . . ?
O1 Hf1 O5 C23 -15.8(5) . . . . ?
O4 Hf1 O5 C23 42.0(3) . . . . ?
O3 Hf1 O5 C23 106.2(4) . . . . ?
O2 Hf1 O5 C23 -36.7(3) . . . . ?
O6 Hf1 O5 C23 155.0(4) . . . . ?
O7 Hf1 O5 C23 -113.0(4) . . . . ?
O8 Hf1 O5 C23 -158.0(3) . . . . ?
O1 Hf1 O5 B1 -162.8(2) . . . . ?
O4 Hf1 O5 B1 -105.0(2) . . . . ?
O3 Hf1 O5 B1 -40.8(3) . . . . ?
O2 Hf1 O5 B1 176.2(3) . . . . ?
O6 Hf1 O5 B1 7.9(2) . . . . ?
O7 Hf1 O5 B1 99.9(2) . . . . ?
O8 Hf1 O5 B1 54.9(3) . . . . ?
O1 Hf1 O6 C24 -12.0(5) . . . . ?
O4 Hf1 O6 C24 -116.1(3) . . . . ?
O3 Hf1 O6 C24 -43.2(3) . . . . ?
O2 Hf1 O6 C24 162.2(3) . . . . ?
O7 Hf1 O6 C24 93.0(3) . . . . ?
O5 Hf1 O6 C24 177.7(4) . . . . ?
O8 Hf1 O6 C24 33.7(3) . . . . ?
O1 Hf1 O6 B1 162.5(3) . . . . ?
O4 Hf1 O6 B1 58.4(2) . . . . ?
O3 Hf1 O6 B1 131.2(2) . . . . ?
O2 Hf1 O6 B1 -23.3(3) . . . . ?
O7 Hf1 O6 B1 -92.5(2) . . . . ?
O5 Hf1 O6 B1 -7.8(2) . . . . ?
O8 Hf1 O6 B1 -151.9(2) . . . . ?
O1 Hf1 O7 C37 -95.1(4) . . . . ?
O4 Hf1 O7 C37 1.1(5) . . . . ?
O3 Hf1 O7 C37 -175.3(3) . . . . ?
O2 Hf1 O7 C37 -21.3(4) . . . . ?
O6 Hf1 O7 C37 113.7(4) . . . . ?
O5 Hf1 O7 C37 53.7(4) . . . . ?
O8 Hf1 O7 C37 -166.7(4) . . . . ?
O1 Hf1 O7 B2 69.1(3) . . . . ?
O4 Hf1 O7 B2 165.3(3) . . . . ?
O3 Hf1 O7 B2 -11.1(3) . . . . ?
O2 Hf1 O7 B2 142.8(3) . . . . ?
O6 Hf1 O7 B2 -82.1(3) . . . . ?
O5 Hf1 O7 B2 -142.1(3) . . . . ?
O8 Hf1 O7 B2 -2.5(2) . . . . ?
O1 Hf1 O8 C38 74.6(4) . . . . ?
O4 Hf1 O8 C38 13.7(5) . . . . ?
O3 Hf1 O8 C38 -5.2(4) . . . . ?
O2 Hf1 O8 C38 139.4(4) . . . . ?
O6 Hf1 O8 C38 -84.3(4) . . . . ?
O7 Hf1 O8 C38 -178.9(4) . . . . ?
O5 Hf1 O8 C38 -124.2(4) . . . . ?
O1 Hf1 O8 B2 -103.9(3) . . . . ?
O4 Hf1 O8 B2 -164.8(3) . . . . ?
O3 Hf1 O8 B2 176.2(3) . . . . ?
O2 Hf1 O8 B2 -39.1(3) . . . . ?
O6 Hf1 O8 B2 97.2(3) . . . . ?
O7 Hf1 O8 B2 2.5(2) . . . . ?
O5 Hf1 O8 B2 57.2(3) . . . . ?
Hf1 O1 C2 C3 -3.1(8) . . . . ?
Hf1 O1 C2 C1 178.7(3) . . . . ?
O1 C2 C3 C4 -5.4(9) . . . . ?
C1 C2 C3 C4 172.7(5) . . . . ?
Hf1 O2 C4 C3 8.8(8) . . . . ?
Hf1 O2 C4 C5 -172.0(4) . . . . ?
C2 C3 C4 O2 2.8(9) . . . . ?
C2 C3 C4 C5 -176.3(5) . . . . ?
Hf1 O3 C7 C8 21.4(6) . . . . ?
Hf1 O3 C7 C6 -160.4(3) . . . . ?
O3 C7 C8 C9 3.0(7) . . . . ?
C6 C7 C8 C9 -175.1(4) . . . . ?
Hf1 O4 C9 C8 -9.9(7) . . . . ?
Hf1 O4 C9 C10 171.7(3) . . . . ?
C7 C8 C9 O4 -8.6(7) . . . . ?
C7 C8 C9 C10 169.8(5) . . . . ?
C16 C11 C12 C13 0.4(6) . . . . ?
B1 C11 C12 C13 -178.7(4) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C15 C16 C11 -0.9(7) . . . . ?
C12 C11 C16 C15 0.6(7) . . . . ?
B1 C11 C16 C15 179.7(4) . . . . ?
C22 C17 C18 C19 1.2(6) . . . . ?
B1 C17 C18 C19 -179.0(4) . . . . ?
C17 C18 C19 C20 -2.1(6) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C17 -0.7(7) . . . . ?
C18 C17 C22 C21 0.2(6) . . . . ?
B1 C17 C22 C21 -179.7(4) . . . . ?
C30 C25 C26 C27 0.2(7) . . . . ?
B2 C25 C26 C27 -176.9(4) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C29 C30 C25 0.6(7) . . . . ?
C26 C25 C30 C29 -0.4(7) . . . . ?
B2 C25 C30 C29 176.6(4) . . . . ?
C36 C31 C32 C33 -0.1(6) . . . . ?
B2 C31 C32 C33 177.6(4) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C33 C34 C35 C36 -0.8(7) . . . . ?
C34 C35 C36 C31 1.1(7) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
B2 C31 C36 C35 -178.3(4) . . . . ?
C23 O5 B1 O6 -162.1(3) . . . . ?
Hf1 O5 B1 O6 -9.7(3) . . . . ?
C23 O5 B1 C17 80.5(4) . . . . ?
Hf1 O5 B1 C17 -127.1(3) . . . . ?
C23 O5 B1 C11 -48.9(5) . . . . ?
Hf1 O5 B1 C11 103.5(3) . . . . ?
C24 O6 B1 O5 -174.7(3) . . . . ?
Hf1 O6 B1 O5 10.0(3) . . . . ?
C24 O6 B1 C17 -59.9(5) . . . . ?
Hf1 O6 B1 C17 124.8(3) . . . . ?
C24 O6 B1 C11 69.2(5) . . . . ?
Hf1 O6 B1 C11 -106.1(3) . . . . ?
C22 C17 B1 O5 3.8(5) . . . . ?
C18 C17 B1 O5 -176.1(3) . . . . ?
C22 C17 B1 O6 -99.1(4) . . . . ?
C18 C17 B1 O6 81.1(5) . . . . ?
C22 C17 B1 C11 133.3(4) . . . . ?
C18 C17 B1 C11 -46.5(5) . . . . ?
C12 C11 B1 O5 -89.5(5) . . . . ?
C16 C11 B1 O5 91.5(5) . . . . ?
C12 C11 B1 O6 12.3(6) . . . . ?
C16 C11 B1 O6 -166.8(4) . . . . ?
C12 C11 B1 C17 142.0(4) . . . . ?
C16 C11 B1 C17 -37.0(6) . . . . ?
C38 O8 B2 O7 178.0(3) . . . . ?
Hf1 O8 B2 O7 -3.1(3) . . . . ?
C38 O8 B2 C31 -66.8(5) . . . . ?
Hf1 O8 B2 C31 112.1(3) . . . . ?
C38 O8 B2 C25 64.6(5) . . . . ?
Hf1 O8 B2 C25 -116.6(3) . . . . ?
C37 O7 B2 O8 170.1(3) . . . . ?
Hf1 O7 B2 O8 3.2(3) . . . . ?
C37 O7 B2 C31 54.5(5) . . . . ?
Hf1 O7 B2 C31 -112.5(3) . . . . ?
C37 O7 B2 C25 -75.3(5) . . . . ?
Hf1 O7 B2 C25 117.8(3) . . . . ?
C32 C31 B2 O8 169.0(4) . . . . ?
C36 C31 B2 O8 -13.5(6) . . . . ?
C32 C31 B2 O7 -89.0(5) . . . . ?
C36 C31 B2 O7 88.6(5) . . . . ?
C32 C31 B2 C25 38.8(6) . . . . ?
C36 C31 B2 C25 -143.6(4) . . . . ?
C26 C25 B2 O8 88.1(5) . . . . ?
C30 C25 B2 O8 -88.8(5) . . . . ?
C26 C25 B2 O7 -12.9(6) . . . . ?
C30 C25 B2 O7 170.2(4) . . . . ?
C26 C25 B2 C31 -141.4(4) . . . . ?
C30 C25 B2 C31 41.7(6) . . . . ?
C44 C39 C40 C41 0.1(9) . . . . ?
C39 C39 C40 C41 179.6(4) 2_556 . . . ?
C39 C40 C41 C42 -1.7(10) . . . . ?
C40 C41 C42 C43 1.3(10) . . . . ?
C41 C42 C43 C44 0.5(10) . . . . ?
C40 C39 C44 C43 1.7(9) . . . . ?
C39 C39 C44 C43 -177.8(5) 2_556 . . . ?
C42 C43 C44 C39 -2.1(10) . . . . ?
