#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000241.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_7000241
loop_
_publ_author_name
'Pothiraja, Ramasamy'
'Milanov, Andrian'
'Parala, Harish'
'Winter, Manuela'
'Fischer, Roland A.'
'Devi, Anjana'
_publ_section_title
;
 Monomeric malonate precursors for the MOCVD of HfO2 and ZrO2 thin
 films
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              654
_journal_paper_doi               10.1039/b810528f
_journal_year                    2009
_chemical_formula_sum            'C27 H36 Hf O16'
_chemical_formula_weight         795.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.425(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9049(3)
_cell_length_b                   13.6935(5)
_cell_length_c                   21.4560(8)
_cell_measurement_reflns_used    20359
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.578
_cell_volume                     3177.08(19)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '586 images at 1.0 deg. in ω and 15 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18215
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.731
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0222P)²+3.5839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                5843
_reflns_number_total             7258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810528f.txt
_cod_data_source_block           cvd182
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.751668(10) 0.777512(8) 0.084575(5) 0.01544(4) Uani 1 1 d . . .
O41 O 0.76883(18) 0.71203(15) 0.17760(9) 0.0196(4) Uani 1 1 d . . .
O35 O 0.62671(18) 0.86508(15) 0.13426(10) 0.0208(4) Uani 1 1 d . . .
O45 O 0.59260(18) 0.68355(16) 0.08242(10) 0.0211(4) Uani 1 1 d . . .
O31 O 0.87183(19) 0.87678(16) 0.14181(10) 0.0213(4) Uani 1 1 d . . .
O15 O 0.73977(18) 0.68608(15) 0.00025(10) 0.0212(4) Uani 1 1 d . . .
O11 O 0.91786(18) 0.69195(16) 0.09751(10) 0.0221(5) Uani 1 1 d . . .
O25 O 0.62472(18) 0.85467(15) 0.01662(9) 0.0197(4) Uani 1 1 d . . .
O21 O 0.87076(17) 0.85280(15) 0.02553(9) 0.0187(4) Uani 1 1 d . . .
O22 O 0.95172(19) 0.90424(16) -0.05928(10) 0.0237(5) Uani 1 1 d . . .
O42 O 0.7313(2) 0.65920(18) 0.27191(10) 0.0287(5) Uani 1 1 d . . .
O34 O 0.5408(2) 0.93797(17) 0.21111(11) 0.0284(5) Uani 1 1 d . . .
O44 O 0.4245(2) 0.60492(19) 0.10510(11) 0.0332(6) Uani 1 1 d . . .
O12 O 1.0956(2) 0.62052(19) 0.08261(12) 0.0356(6) Uani 1 1 d . . .
O24 O 0.52597(19) 0.91105(17) -0.07397(10) 0.0260(5) Uani 1 1 d . . .
C14 C 0.8211(3) 0.6454(2) -0.02773(15) 0.0237(7) Uani 1 1 d . . .
O32 O 0.9658(2) 0.95950(18) 0.22471(11) 0.0295(5) Uani 1 1 d . . .
O14 O 0.7889(2) 0.61498(18) -0.08692(11) 0.0322(5) Uani 1 1 d . . .
C43 C 0.5761(3) 0.6390(2) 0.18794(15) 0.0249(7) Uani 1 1 d . . .
H42 H 0.5245 0.6123 0.2160 0.030 Uiso 1 1 calc R . .
C20 C 0.6940(3) 0.6724(2) 0.20986(14) 0.0212(6) Uani 1 1 d . . .
C12 C 0.9806(3) 0.6491(2) 0.06000(15) 0.0245(7) Uani 1 1 d . . .
C13 C 0.9420(3) 0.6263(2) -0.00201(16) 0.0285(7) Uani 1 1 d . . .
H22A H 0.9980 0.5976 -0.0271 0.034 Uiso 1 1 calc R . .
C94 C 0.6156(3) 0.2794(3) 0.19071(17) 0.0336(8) Uani 1 1 d . . .
H23A H 0.5355 0.2768 0.2036 0.040 Uiso 1 1 calc R . .
C44 C 0.5354(3) 0.6454(2) 0.12410(15) 0.0227(7) Uani 1 1 d . . .
C97 C 0.8465(3) 0.2873(3) 0.15183(17) 0.0344(8) Uani 1 1 d . . .
H25A H 0.9261 0.2890 0.1384 0.041 Uiso 1 1 calc R . .
C24 C 0.6308(3) 0.8865(2) -0.03778(14) 0.0191(6) Uani 1 1 d . . .
C22 C 0.8524(3) 0.8841(2) -0.02998(14) 0.0186(6) Uani 1 1 d . . .
C431 C 0.4238(3) 0.9108(3) 0.17702(16) 0.0328(8) Uani 1 1 d . . .
H30A H 0.3569 0.9333 0.1999 0.049 Uiso 1 1 calc R . .
H30B H 0.4197 0.8396 0.1726 0.049 Uiso 1 1 calc R . .
H30C H 0.4149 0.9409 0.1352 0.049 Uiso 1 1 calc R . .
C93 C 0.6570(3) 0.3653(3) 0.16585(16) 0.0321(8) Uani 1 1 d . . .
H31A H 0.6051 0.4213 0.1626 0.038 Uiso 1 1 calc R . .
C34 C 0.6419(3) 0.9112(2) 0.18514(15) 0.0229(7) Uani 1 1 d . . .
C221 C 1.0714(3) 0.8838(3) -0.02455(16) 0.0280(7) Uani 1 1 d . . .
H34A H 1.1363 0.9012 -0.0502 0.042 Uiso 1 1 calc R . .
H34B H 1.0772 0.8141 -0.0142 0.042 Uiso 1 1 calc R . .
H34C H 1.0819 0.9223 0.0143 0.042 Uiso 1 1 calc R . .
C241 C 0.4115(3) 0.8948(3) -0.04798(16) 0.0304(8) Uani 1 1 d . . .
H36A H 0.3416 0.9152 -0.0785 0.046 Uiso 1 1 calc R . .
H36B H 0.4120 0.9329 -0.0093 0.046 Uiso 1 1 calc R . .
H36C H 0.4036 0.8252 -0.0385 0.046 Uiso 1 1 calc R . .
C92 C 0.7727(3) 0.3708(3) 0.14574(16) 0.0310(8) Uani 1 1 d . . .
C95 C 0.6904(4) 0.1982(3) 0.19658(17) 0.0347(8) Uani 1 1 d . . .
H41A H 0.6627 0.1397 0.2140 0.042 Uiso 1 1 calc R . .
C421 C 0.8516(3) 0.6993(3) 0.29455(16) 0.0349(9) Uani 1 1 d . . .
H42A H 0.8710 0.6864 0.3397 0.052 Uiso 1 1 calc R . .
H42B H 0.8509 0.7700 0.2872 0.052 Uiso 1 1 calc R . .
H42C H 0.9144 0.6688 0.2721 0.052 Uiso 1 1 calc R . .
C32 C 0.8622(3) 0.9227(2) 0.19221(15) 0.0236(7) Uani 1 1 d . . .
C23 C 0.7388(3) 0.9014(2) -0.06525(14) 0.0221(6) Uani 1 1 d . . .
H47A H 0.7344 0.9231 -0.1075 0.027 Uiso 1 1 calc R . .
C441 C 0.3791(3) 0.6109(3) 0.03938(18) 0.0410(9) Uani 1 1 d . . .
H48A H 0.2981 0.5791 0.0315 0.062 Uiso 1 1 calc R . .
H48B H 0.4371 0.5780 0.0150 0.062 Uiso 1 1 calc R . .
H48C H 0.3712 0.6796 0.0267 0.062 Uiso 1 1 calc R . .
C141 C 0.6651(3) 0.6370(3) -0.11480(17) 0.0354(8) Uani 1 1 d . . .
H50A H 0.6519 0.6115 -0.1578 0.053 Uiso 1 1 calc R . .
H50B H 0.6529 0.7079 -0.1156 0.053 Uiso 1 1 calc R . .
H50C H 0.6060 0.6065 -0.0900 0.053 Uiso 1 1 calc R . .
C91 C 0.8180(4) 0.4639(3) 0.1201(2) 0.0450(10) Uani 1 1 d . . .
H53A H 0.7538 0.5141 0.1195 0.068 Uiso 1 1 calc R . .
H53B H 0.8370 0.4529 0.0773 0.068 Uiso 1 1 calc R . .
H53C H 0.8927 0.4856 0.1468 0.068 Uiso 1 1 calc R . .
C33 C 0.7544(3) 0.9404(2) 0.21781(15) 0.0266(7) Uani 1 1 d . . .
H54A H 0.7571 0.9722 0.2573 0.032 Uiso 1 1 calc R . .
C96 C 0.8063(3) 0.2025(3) 0.17690(18) 0.0362(8) Uani 1 1 d . . .
H55A H 0.8583 0.1465 0.1807 0.043 Uiso 1 1 calc R . .
C321 C 1.0807(3) 0.9385(3) 0.20024(17) 0.0332(8) Uani 1 1 d . . .
H16A H 1.1496 0.9685 0.2274 0.050 Uiso 1 1 calc R . .
H16B H 1.0772 0.9650 0.1576 0.050 Uiso 1 1 calc R . .
H16C H 1.0930 0.8676 0.1991 0.050 Uiso 1 1 calc R . .
C121 C 1.1369(3) 0.6401(3) 0.14783(18) 0.0433(10) Uani 1 1 d . . .
H81A H 1.2211 0.6150 0.1588 0.065 Uiso 1 1 calc R . .
H81B H 1.0814 0.6080 0.1739 0.065 Uiso 1 1 calc R . .
H81C H 1.1363 0.7107 0.1552 0.065 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'
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
O11 Hf1 O25 144.47(8) . . ?
O11 Hf1 O45 109.92(8) . . ?
O25 Hf1 O45 80.40(8) . . ?
O11 Hf1 O31 80.20(8) . . ?
O25 Hf1 O31 111.48(8) . . ?
O45 Hf1 O31 144.69(8) . . ?
O11 Hf1 O41 71.64(7) . . ?
O25 Hf1 O41 142.71(7) . . ?
O45 Hf1 O41 75.35(8) . . ?
O31 Hf1 O41 76.32(8) . . ?
O11 Hf1 O21 77.14(8) . . ?
O25 Hf1 O21 75.78(7) . . ?
O45 Hf1 O21 143.68(8) . . ?
O31 Hf1 O21 70.74(7) . . ?
O41 Hf1 O21 137.68(7) . . ?
O11 Hf1 O15 75.74(8) . . ?
O25 Hf1 O15 75.93(8) . . ?
O45 Hf1 O15 71.30(8) . . ?
O31 Hf1 O15 142.84(7) . . ?
O41 Hf1 O15 120.76(8) . . ?
O21 Hf1 O15 76.54(8) . . ?
O11 Hf1 O35 143.45(8) . . ?
O25 Hf1 O35 71.06(7) . . ?
O45 Hf1 O35 77.76(8) . . ?
O31 Hf1 O35 75.44(8) . . ?
O41 Hf1 O35 76.37(7) . . ?
O21 Hf1 O35 118.49(8) . . ?
O15 Hf1 O35 137.74(8) . . ?
C20 O41 Hf1 134.2(2) . . ?
C34 O35 Hf1 132.8(2) . . ?
C44 O45 Hf1 134.3(2) . . ?
C32 O31 Hf1 133.43(19) . . ?
C14 O15 Hf1 132.4(2) . . ?
C12 O11 Hf1 133.4(2) . . ?
C24 O25 Hf1 133.87(18) . . ?
C22 O21 Hf1 132.53(18) . . ?
C22 O22 C221 116.5(2) . . ?
C20 O42 C421 115.1(2) . . ?
C34 O34 C431 116.1(3) . . ?
C44 O44 C441 117.2(3) . . ?
C12 O12 C121 117.2(3) . . ?
C24 O24 C241 116.8(2) . . ?
O15 C14 O14 118.3(3) . . ?
O15 C14 C13 125.7(3) . . ?
O14 C14 C13 115.9(3) . . ?
C32 O32 C321 116.4(3) . . ?
C14 O14 C141 116.5(3) . . ?
C44 C43 C20 118.5(3) . . ?
C44 C43 H42 120.7 . . ?
C20 C43 H42 120.7 . . ?
O41 C20 O42 117.7(3) . . ?
O41 C20 C43 126.4(3) . . ?
O42 C20 C43 115.9(3) . . ?
O11 C12 O12 117.5(3) . . ?
O11 C12 C13 126.6(3) . . ?
O12 C12 C13 115.9(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H22A 120.1 . . ?
C14 C13 H22A 120.1 . . ?
C95 C94 C93 120.0(3) . . ?
C95 C94 H23A 120.0 . . ?
C93 C94 H23A 120.0 . . ?
O45 C44 O44 117.5(3) . . ?
O45 C44 C43 126.8(3) . . ?
O44 C44 C43 115.7(3) . . ?
C96 C97 C92 121.4(3) . . ?
C96 C97 H25A 119.3 . . ?
C92 C97 H25A 119.3 . . ?
O25 C24 O24 118.8(3) . . ?
O25 C24 C23 126.2(3) . . ?
O24 C24 C23 114.9(3) . . ?
O21 C22 O22 118.2(3) . . ?
O21 C22 C23 126.7(3) . . ?
O22 C22 C23 115.2(3) . . ?
O34 C431 H30A 109.5 . . ?
O34 C431 H30B 109.5 . . ?
H30A C431 H30B 109.5 . . ?
O34 C431 H30C 109.5 . . ?
H30A C431 H30C 109.5 . . ?
H30B C431 H30C 109.5 . . ?
C92 C93 C94 121.2(3) . . ?
C92 C93 H31A 119.4 . . ?
C94 C93 H31A 119.4 . . ?
O35 C34 O34 118.3(3) . . ?
O35 C34 C33 126.3(3) . . ?
O34 C34 C33 115.4(3) . . ?
O22 C221 H34A 109.5 . . ?
O22 C221 H34B 109.5 . . ?
H34A C221 H34B 109.5 . . ?
O22 C221 H34C 109.5 . . ?
H34A C221 H34C 109.5 . . ?
H34B C221 H34C 109.5 . . ?
O24 C241 H36A 109.5 . . ?
O24 C241 H36B 109.5 . . ?
H36A C241 H36B 109.5 . . ?
O24 C241 H36C 109.5 . . ?
H36A C241 H36C 109.5 . . ?
H36B C241 H36C 109.5 . . ?
C93 C92 C97 117.6(3) . . ?
C93 C92 C91 121.1(3) . . ?
C97 C92 C91 121.3(3) . . ?
C94 C95 C96 119.5(3) . . ?
C94 C95 H41A 120.2 . . ?
C96 C95 H41A 120.2 . . ?
O42 C421 H42A 109.5 . . ?
O42 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
O42 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
O31 C32 O32 118.1(3) . . ?
O31 C32 C33 126.5(3) . . ?
O32 C32 C33 115.4(3) . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 H47A 120.4 . . ?
C24 C23 H47A 120.4 . . ?
O44 C441 H48A 109.5 . . ?
O44 C441 H48B 109.5 . . ?
H48A C441 H48B 109.5 . . ?
O44 C441 H48C 109.5 . . ?
H48A C441 H48C 109.5 . . ?
H48B C441 H48C 109.5 . . ?
O14 C141 H50A 109.5 . . ?
O14 C141 H50B 109.5 . . ?
H50A C141 H50B 109.5 . . ?
O14 C141 H50C 109.5 . . ?
H50A C141 H50C 109.5 . . ?
H50B C141 H50C 109.5 . . ?
C92 C91 H53A 109.5 . . ?
C92 C91 H53B 109.5 . . ?
H53A C91 H53B 109.5 . . ?
C92 C91 H53C 109.5 . . ?
H53A C91 H53C 109.5 . . ?
H53B C91 H53C 109.5 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H54A 120.3 . . ?
C34 C33 H54A 120.3 . . ?
C97 C96 C95 120.2(3) . . ?
C97 C96 H55A 119.9 . . ?
C95 C96 H55A 119.9 . . ?
O32 C321 H16A 109.5 . . ?
O32 C321 H16B 109.5 . . ?
H16A C321 H16B 109.5 . . ?
O32 C321 H16C 109.5 . . ?
H16A C321 H16C 109.5 . . ?
H16B C321 H16C 109.5 . . ?
O12 C121 H81A 109.5 . . ?
O12 C121 H81B 109.5 . . ?
H81A C121 H81B 109.5 . . ?
O12 C121 H81C 109.5 . . ?
H81A C121 H81C 109.5 . . ?
H81B C121 H81C 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 O11 2.146(2) . ?
Hf1 O25 2.153(2) . ?
Hf1 O45 2.155(2) . ?
Hf1 O31 2.158(2) . ?
Hf1 O41 2.174(2) . ?
Hf1 O21 2.1862(19) . ?
Hf1 O15 2.190(2) . ?
Hf1 O35 2.192(2) . ?
O41 C20 1.259(3) . ?
O35 C34 1.254(4) . ?
O45 C44 1.267(4) . ?
O31 C32 1.267(4) . ?
O15 C14 1.263(4) . ?
O11 C12 1.266(4) . ?
O25 C24 1.256(4) . ?
O21 C22 1.257(3) . ?
O22 C22 1.349(3) . ?
O22 C221 1.444(4) . ?
O42 C20 1.353(4) . ?
O42 C421 1.447(4) . ?
O34 C34 1.349(3) . ?
O34 C431 1.435(4) . ?
O44 C44 1.345(4) . ?
O44 C441 1.435(4) . ?
O12 C12 1.344(4) . ?
O12 C121 1.439(4) . ?
O24 C24 1.339(4) . ?
O24 C241 1.448(4) . ?
C14 O14 1.340(4) . ?
C14 C13 1.387(5) . ?
O32 C32 1.346(4) . ?
O32 C321 1.448(4) . ?
O14 C141 1.436(4) . ?
C43 C44 1.387(5) . ?
C43 C20 1.388(4) . ?
C43 H42 0.9500 . ?
C12 C13 1.379(5) . ?
C13 H22A 0.9500 . ?
C94 C95 1.375(5) . ?
C94 C93 1.392(5) . ?
C94 H23A 0.9500 . ?
C97 C96 1.375(5) . ?
C97 C92 1.394(5) . ?
C97 H25A 0.9500 . ?
C24 C23 1.398(4) . ?
C22 C23 1.386(4) . ?
C431 H30A 0.9800 . ?
C431 H30B 0.9800 . ?
C431 H30C 0.9800 . ?
C93 C92 1.387(5) . ?
C93 H31A 0.9500 . ?
C34 C33 1.391(5) . ?
C221 H34A 0.9800 . ?
C221 H34B 0.9800 . ?
C221 H34C 0.9800 . ?
C241 H36A 0.9800 . ?
C241 H36B 0.9800 . ?
C241 H36C 0.9800 . ?
C92 C91 1.497(5) . ?
C95 C96 1.385(5) . ?
C95 H41A 0.9500 . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C32 C33 1.382(4) . ?
C23 H47A 0.9500 . ?
C441 H48A 0.9800 . ?
C441 H48B 0.9800 . ?
C441 H48C 0.9800 . ?
C141 H50A 0.9800 . ?
C141 H50B 0.9800 . ?
C141 H50C 0.9800 . ?
C91 H53A 0.9800 . ?
C91 H53B 0.9800 . ?
C91 H53C 0.9800 . ?
C33 H54A 0.9500 . ?
C96 H55A 0.9500 . ?
C321 H16A 0.9800 . ?
C321 H16B 0.9800 . ?
C321 H16C 0.9800 . ?
C121 H81A 0.9800 . ?
C121 H81B 0.9800 . ?
C121 H81C 0.9800 . ?
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
O11 Hf1 O41 C20 -138.5(3) . . . . ?
O25 Hf1 O41 C20 29.8(3) . . . . ?
O45 Hf1 O41 C20 -21.3(3) . . . . ?
O31 Hf1 O41 C20 137.4(3) . . . . ?
O21 Hf1 O41 C20 176.9(3) . . . . ?
O15 Hf1 O41 C20 -78.5(3) . . . . ?
O35 Hf1 O41 C20 59.4(3) . . . . ?
O11 Hf1 O35 C34 24.8(3) . . . . ?
O25 Hf1 O35 C34 -144.2(3) . . . . ?
O45 Hf1 O35 C34 131.8(3) . . . . ?
O31 Hf1 O35 C34 -25.0(3) . . . . ?
O41 Hf1 O35 C34 54.2(3) . . . . ?
O21 Hf1 O35 C34 -83.0(3) . . . . ?
O15 Hf1 O35 C34 175.2(2) . . . . ?
O11 Hf1 O45 C44 84.0(3) . . . . ?
O25 Hf1 O45 C44 -131.2(3) . . . . ?
O31 Hf1 O45 C44 -17.4(3) . . . . ?
O41 Hf1 O45 C44 20.2(3) . . . . ?
O21 Hf1 O45 C44 179.4(2) . . . . ?
O15 Hf1 O45 C44 150.5(3) . . . . ?
O35 Hf1 O45 C44 -58.7(3) . . . . ?
O11 Hf1 O31 C32 -127.9(3) . . . . ?
O25 Hf1 O31 C32 87.1(3) . . . . ?
O45 Hf1 O31 C32 -17.1(4) . . . . ?
O41 Hf1 O31 C32 -54.5(3) . . . . ?
O21 Hf1 O31 C32 152.4(3) . . . . ?
O15 Hf1 O31 C32 -177.9(2) . . . . ?
O35 Hf1 O31 C32 24.7(3) . . . . ?
O11 Hf1 O15 C14 -25.4(3) . . . . ?
O25 Hf1 O15 C14 132.9(3) . . . . ?
O45 Hf1 O15 C14 -142.6(3) . . . . ?
O31 Hf1 O15 C14 25.8(3) . . . . ?
O41 Hf1 O15 C14 -83.4(3) . . . . ?
O21 Hf1 O15 C14 54.5(3) . . . . ?
O35 Hf1 O15 C14 172.3(2) . . . . ?
O25 Hf1 O11 C12 -13.7(4) . . . . ?
O45 Hf1 O11 C12 87.9(3) . . . . ?
O31 Hf1 O11 C12 -127.2(3) . . . . ?
O41 Hf1 O11 C12 154.1(3) . . . . ?
O21 Hf1 O11 C12 -54.9(3) . . . . ?
O15 Hf1 O11 C12 24.3(3) . . . . ?
O35 Hf1 O11 C12 -175.8(2) . . . . ?
O11 Hf1 O25 C24 -17.5(3) . . . . ?
O45 Hf1 O25 C24 -128.5(3) . . . . ?
O31 Hf1 O25 C24 86.2(3) . . . . ?
O41 Hf1 O25 C24 -178.3(2) . . . . ?
O21 Hf1 O25 C24 23.9(3) . . . . ?
O15 Hf1 O25 C24 -55.5(3) . . . . ?
O35 Hf1 O25 C24 151.3(3) . . . . ?
O11 Hf1 O21 C22 132.7(3) . . . . ?
O25 Hf1 O21 C22 -24.0(3) . . . . ?
O45 Hf1 O21 C22 26.5(3) . . . . ?
O31 Hf1 O21 C22 -143.3(3) . . . . ?
O41 Hf1 O21 C22 175.8(2) . . . . ?
O15 Hf1 O21 C22 54.6(3) . . . . ?
O35 Hf1 O21 C22 -82.8(3) . . . . ?
Hf1 O15 C14 O14 -163.0(2) . . . . ?
Hf1 O15 C14 C13 19.0(5) . . . . ?
O15 C14 O14 C141 3.7(4) . . . . ?
C13 C14 O14 C141 -178.1(3) . . . . ?
Hf1 O41 C20 O42 -165.25(19) . . . . ?
Hf1 O41 C20 C43 15.8(5) . . . . ?
C421 O42 C20 O41 4.2(4) . . . . ?
C421 O42 C20 C43 -176.7(3) . . . . ?
C44 C43 C20 O41 2.6(5) . . . . ?
C44 C43 C20 O42 -176.4(3) . . . . ?
Hf1 O11 C12 O12 165.0(2) . . . . ?
Hf1 O11 C12 C13 -16.7(5) . . . . ?
C121 O12 C12 O11 0.7(5) . . . . ?
C121 O12 C12 C13 -177.8(3) . . . . ?
O11 C12 C13 C14 -3.9(5) . . . . ?
O12 C12 C13 C14 174.4(3) . . . . ?
O15 C14 C13 C12 2.4(5) . . . . ?
O14 C14 C13 C12 -175.6(3) . . . . ?
Hf1 O45 C44 O44 167.6(2) . . . . ?
Hf1 O45 C44 C43 -13.7(5) . . . . ?
C441 O44 C44 O45 -1.7(4) . . . . ?
C441 O44 C44 C43 179.6(3) . . . . ?
C20 C43 C44 O45 -3.7(5) . . . . ?
C20 C43 C44 O44 175.0(3) . . . . ?
Hf1 O25 C24 O24 164.13(19) . . . . ?
Hf1 O25 C24 C23 -17.2(5) . . . . ?
C241 O24 C24 O25 -2.6(4) . . . . ?
C241 O24 C24 C23 178.6(3) . . . . ?
Hf1 O21 C22 O22 -162.62(18) . . . . ?
Hf1 O21 C22 C23 17.9(5) . . . . ?
C221 O22 C22 O21 2.5(4) . . . . ?
C221 O22 C22 C23 -177.9(3) . . . . ?
C95 C94 C93 C92 1.0(6) . . . . ?
Hf1 O35 C34 O34 -163.64(19) . . . . ?
Hf1 O35 C34 C33 17.9(5) . . . . ?
C431 O34 C34 O35 -0.3(4) . . . . ?
C431 O34 C34 C33 178.3(3) . . . . ?
C94 C93 C92 C97 -0.6(5) . . . . ?
C94 C93 C92 C91 -178.9(4) . . . . ?
C96 C97 C92 C93 0.0(5) . . . . ?
C96 C97 C92 C91 178.3(4) . . . . ?
C93 C94 C95 C96 -0.8(5) . . . . ?
Hf1 O31 C32 O32 163.3(2) . . . . ?
Hf1 O31 C32 C33 -17.3(5) . . . . ?
C321 O32 C32 O31 -3.0(4) . . . . ?
C321 O32 C32 C33 177.5(3) . . . . ?
O21 C22 C23 C24 2.2(5) . . . . ?
O22 C22 C23 C24 -177.4(3) . . . . ?
O25 C24 C23 C22 -2.8(5) . . . . ?
O24 C24 C23 C22 175.9(3) . . . . ?
O31 C32 C33 C34 -3.9(5) . . . . ?
O32 C32 C33 C34 175.5(3) . . . . ?
O35 C34 C33 C32 3.4(5) . . . . ?
O34 C34 C33 C32 -175.1(3) . . . . ?
C92 C97 C96 C95 0.2(6) . . . . ?
C94 C95 C96 C97 0.2(6) . . . . ?
