#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/29/2232911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232911
loop_
_publ_author_name
'Viljoen, J. Augustinus'
'Visser, Hendrik G.'
'Roodt, Andreas'
_publ_section_title
;
 Di-μ-hydroxido-bis[tris(4,4,4-trifluoro-1-phenylacetylacetonato-κ²O,O')hafnium(IV)]
 dimethylformamide disolvate
;
_journal_coeditor_code           PV2484
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1822
_journal_page_last               m1823
_journal_paper_doi               10.1107/S1600536811049543
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hf2 (C10 H6 F3 O2)6 (O H)2], 2C3 H7 N O'
_chemical_formula_moiety         'C60 H38 F18 Hf2 O14, 2(C3 H7 N O)'
_chemical_formula_sum            'C66 H52 F18 Hf2 N2 O16'
_chemical_formula_weight         1828.08
_chemical_name_systematic
;
Di-μ-hydroxido-bis[tris(4,4,4-trifluoro-1-phenylacetylacetonato-
κ²O,O')hafnium(IV)] dimethylformamide disolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000000
_cell_angle_beta                 122.937(5)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   12.4143(3)
_cell_length_b                   19.244(5)
_cell_length_c                   17.503(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.88
_cell_volume                     3509.4(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41903
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  .526
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.209
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.968
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+4.2440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                6864
_reflns_number_total             8726
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2484.cif
_cod_data_source_block           I
_cod_original_cell_volume        3509(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232911
_cod_database_fobs_code          2232911
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.5472(4) 0.7683(2) 0.4852(3) 0.0300(9) Uani d . 1
C C2 0.5889(4) 0.69251(18) 0.5092(2) 0.0229(8) Uani d . 1
C C3 0.6788(3) 0.67550(19) 0.5996(2) 0.0234(8) Uani d . 1
H H3 0.6964 0.7074 0.6465 0.028 Uiso calc R 1
C C4 0.7430(3) 0.6123(2) 0.6218(2) 0.0235(8) Uani d . 1
C C5 0.8546(3) 0.5979(2) 0.7159(2) 0.0261(8) Uani d . 1
C C6 0.9359(4) 0.5421(2) 0.7303(3) 0.0332(9) Uani d . 1
H H6 0.9175 0.5136 0.6803 0.04 Uiso calc R 1
C C7 1.0431(4) 0.5276(2) 0.8162(3) 0.0403(11) Uani d . 1
H H7 1.0991 0.4906 0.8246 0.048 Uiso calc R 1
C C8 1.0673(5) 0.5682(3) 0.8900(3) 0.0488(12) Uani d . 1
H H8 1.1394 0.5583 0.9492 0.059 Uiso calc R 1
C C9 0.9859(5) 0.6229(3) 0.8769(3) 0.0447(12) Uani d . 1
H H9 1.0019 0.6498 0.9276 0.054 Uiso calc R 1
C C10 0.8804(4) 0.6388(2) 0.7898(3) 0.0344(10) Uani d . 1
H H10 0.8268 0.6772 0.781 0.041 Uiso calc R 1
C C11 0.3785(4) 0.4208(2) 0.1663(3) 0.0335(10) Uani d . 1
C C12 0.3762(4) 0.47465(18) 0.2301(2) 0.0225(8) Uani d . 1
C C13 0.2820(3) 0.52375(18) 0.1939(2) 0.0233(8) Uani d . 1
H H13 0.2233 0.5263 0.1298 0.028 Uiso calc R 1
C C14 0.2716(3) 0.57057(17) 0.2511(2) 0.0174(7) Uani d . 1
C C15 0.1616(3) 0.61903(18) 0.2168(2) 0.0197(7) Uani d . 1
C C16 0.1675(4) 0.66931(19) 0.2764(3) 0.0267(8) Uani d . 1
H H16 0.2405 0.6717 0.337 0.032 Uiso calc R 1
C C17 0.0675(4) 0.7157(2) 0.2477(3) 0.0377(10) Uani d . 1
H H17 0.0722 0.7505 0.2879 0.045 Uiso calc R 1
C C18 -0.0389(4) 0.7110(2) 0.1603(3) 0.0449(12) Uani d . 1
H H18 -0.109 0.7417 0.1412 0.054 Uiso calc R 1
C C19 -0.0453(4) 0.6628(2) 0.1004(3) 0.0420(11) Uani d . 1
H H19 -0.1182 0.6612 0.0397 0.05 Uiso calc R 1
C C20 0.0543(3) 0.6165(2) 0.1283(2) 0.0279(8) Uani d . 1
H H20 0.0496 0.5829 0.0869 0.033 Uiso calc R 1
C C21 0.6419(4) 0.6077(2) 0.2317(3) 0.0332(9) Uani d . 1
C C22 0.6666(4) 0.56527(19) 0.3136(2) 0.0242(8) Uani d . 1
C C23 0.7556(4) 0.5129(2) 0.3462(3) 0.0279(8) Uani d . 1
H H23 0.8017 0.504 0.3182 0.033 Uiso calc R 1
C C24 0.7798(3) 0.47168(18) 0.4211(2) 0.0204(7) Uani d . 1
C C25 0.8870(3) 0.42024(18) 0.4640(2) 0.0210(7) Uani d . 1
C C26 0.9601(4) 0.4044(2) 0.4279(3) 0.0337(9) Uani d . 1
H H26 0.9425 0.4266 0.3738 0.04 Uiso calc R 1
C C27 1.0581(4) 0.3563(2) 0.4706(3) 0.0401(11) Uani d . 1
H H27 1.1081 0.3462 0.4459 0.048 Uiso calc R 1
C C28 1.0843(4) 0.3230(2) 0.5477(3) 0.0366(10) Uani d . 1
H H28 1.151 0.2894 0.5757 0.044 Uiso calc R 1
C C29 1.0127(4) 0.3387(2) 0.5849(3) 0.0318(9) Uani d . 1
H H29 1.031 0.3163 0.639 0.038 Uiso calc R 1
C C30 0.9153(4) 0.3868(2) 0.5430(3) 0.0259(8) Uani d . 1
H H30 0.8666 0.3973 0.5687 0.031 Uiso calc R 1
C C31 0.6169(4) 0.31446(19) 0.4081(3) 0.0264(8) Uani d . 1
H H31 0.5679 0.3489 0.3634 0.032 Uiso calc R 1
C C32 0.7378(5) 0.2081(2) 0.4479(3) 0.0432(11) Uani d . 1
H H32A 0.7447 0.2167 0.5056 0.065 Uiso calc R 1
H H32B 0.8236 0.209 0.4581 0.065 Uiso calc R 1
H H32C 0.6986 0.1625 0.4241 0.065 Uiso calc R 1
C C33 0.6361(5) 0.2557(3) 0.2929(3) 0.0524(14) Uani d . 1
H H33A 0.578 0.293 0.2544 0.079 Uiso calc R 1
H H33B 0.597 0.2106 0.2664 0.079 Uiso calc R 1
H H33C 0.7176 0.2599 0.2967 0.079 Uiso calc R 1
N N1 0.6595(3) 0.26113(16) 0.3833(2) 0.0285(7) Uani d . 1
O O1 0.5438(2) 0.65377(12) 0.44087(15) 0.0214(5) Uani d . 1
O O2 0.7170(2) 0.56513(13) 0.56345(16) 0.0221(5) Uani d . 1
O O3 0.4665(2) 0.46540(12) 0.31343(15) 0.0206(5) Uani d . 1
O O4 0.3564(2) 0.57330(12) 0.33550(15) 0.0195(5) Uani d . 1
O O5 0.5958(2) 0.58469(12) 0.34167(16) 0.0221(5) Uani d . 1
O O6 0.7133(2) 0.47712(12) 0.45494(16) 0.0191(5) Uani d . 1
O O7 0.5352(2) 0.44652(12) 0.48937(16) 0.0171(5) Uani d D 1
O O8 0.6357(2) 0.32287(13) 0.48407(17) 0.0253(6) Uani d . 1
F F1 0.5519(3) 0.80248(12) 0.55312(15) 0.0458(7) Uani d . 1
F F2 0.6313(3) 0.80097(12) 0.47024(18) 0.0461(7) Uani d . 1
F F3 0.4326(2) 0.77581(11) 0.41168(15) 0.0343(5) Uani d . 1
F F4 0.3554(3) 0.35768(12) 0.18342(19) 0.0472(7) Uani d . 1
F F5 0.4918(2) 0.41859(13) 0.17586(17) 0.0420(6) Uani d . 1
F F6 0.2911(3) 0.43385(16) 0.07841(16) 0.0641(9) Uani d . 1
F F7 0.5246(3) 0.59463(14) 0.15994(16) 0.0494(7) Uani d . 1
F F8 0.6486(3) 0.67553(13) 0.24721(17) 0.0448(6) Uani d . 1
F F9 0.7245(3) 0.59400(14) 0.20724(18) 0.0505(7) Uani d . 1
Hf Hf1 0.547988(13) 0.538181(7) 0.432516(9) 0.01636(5) Uani d . 1
H H1A 0.572(4) 0.4128(15) 0.492(3) 0.039(14) Uiso d D 1
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.583 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F3 C1 F1 . . 108.7(3)
F3 C1 F2 . . 107.3(3)
F1 C1 F2 . . 106.2(3)
F3 C1 C2 . . 113.6(3)
F1 C1 C2 . . 112.5(3)
F2 C1 C2 . . 108.2(3)
O1 C2 C3 . . 127.7(3)
O1 C2 C1 . . 113.4(3)
C3 C2 C1 . . 118.6(3)
C4 C3 C2 . . 120.5(3)
C4 C3 H3 . . 119.8
C2 C3 H3 . . 119.8
O2 C4 C3 . . 123.0(3)
O2 C4 C5 . . 115.6(3)
C3 C4 C5 . . 121.2(3)
C10 C5 C6 . . 119.2(4)
C10 C5 C4 . . 121.7(4)
C6 C5 C4 . . 119.1(3)
C7 C6 C5 . . 121.3(4)
C7 C6 H6 . . 119.3
C5 C6 H6 . . 119.3
C6 C7 C8 . . 119.2(5)
C6 C7 H7 . . 120.4
C8 C7 H7 . . 120.4
C9 C8 C7 . . 120.0(4)
C9 C8 H8 . . 120
C7 C8 H8 . . 120
C8 C9 C10 . . 120.7(4)
C8 C9 H9 . . 119.6
C10 C9 H9 . . 119.6
C5 C10 C9 . . 119.5(4)
C5 C10 H10 . . 120.2
C9 C10 H10 . . 120.2
F4 C11 F5 . . 106.8(3)
F4 C11 F6 . . 107.0(3)
F5 C11 F6 . . 107.0(3)
F4 C11 C12 . . 111.3(3)
F5 C11 C12 . . 111.7(3)
F6 C11 C12 . . 112.7(3)
O3 C12 C13 . . 128.8(3)
O3 C12 C11 . . 112.5(3)
C13 C12 C11 . . 118.7(3)
C12 C13 C14 . . 120.1(3)
C12 C13 H13 . . 120
C14 C13 H13 . . 120
O4 C14 C13 . . 121.2(3)
O4 C14 C15 . . 116.4(3)
C13 C14 C15 . . 122.4(3)
C20 C15 C16 . . 119.1(3)
C20 C15 C14 . . 122.9(3)
C16 C15 C14 . . 118.0(3)
C17 C16 C15 . . 120.2(4)
C17 C16 H16 . . 119.9
C15 C16 H16 . . 119.9
C18 C17 C16 . . 119.4(4)
C18 C17 H17 . . 120.3
C16 C17 H17 . . 120.3
C19 C18 C17 . . 121.1(4)
C19 C18 H18 . . 119.5
C17 C18 H18 . . 119.5
C18 C19 C20 . . 119.9(4)
C18 C19 H19 . . 120.1
C20 C19 H19 . . 120.1
C19 C20 C15 . . 120.2(4)
C19 C20 H20 . . 119.9
C15 C20 H20 . . 119.9
F8 C21 F7 . . 107.1(3)
F8 C21 F9 . . 106.7(3)
F7 C21 F9 . . 107.3(3)
F8 C21 C22 . . 112.0(3)
F7 C21 C22 . . 110.0(3)
F9 C21 C22 . . 113.4(3)
O5 C22 C23 . . 128.6(3)
O5 C22 C21 . . 112.1(3)
C23 C22 C21 . . 119.3(3)
C22 C23 C24 . . 120.9(3)
C22 C23 H23 . . 119.5
C24 C23 H23 . . 119.5
O6 C24 C23 . . 121.8(3)
O6 C24 C25 . . 117.0(3)
C23 C24 C25 . . 121.2(3)
C30 C25 C26 . . 118.5(3)
C30 C25 C24 . . 118.8(3)
C26 C25 C24 . . 122.7(3)
C27 C26 C25 . . 120.0(4)
C27 C26 H26 . . 120
C25 C26 H26 . . 120
C28 C27 C26 . . 121.2(4)
C28 C27 H27 . . 119.4
C26 C27 H27 . . 119.4
C27 C28 C29 . . 119.4(4)
C27 C28 H28 . . 120.3
C29 C28 H28 . . 120.3
C30 C29 C28 . . 119.8(4)
C30 C29 H29 . . 120.1
C28 C29 H29 . . 120.1
C29 C30 C25 . . 121.1(4)
C29 C30 H30 . . 119.5
C25 C30 H30 . . 119.5
O8 C31 N1 . . 125.4(4)
O8 C31 H31 . . 117.3
N1 C31 H31 . . 117.3
N1 C32 H32A . . 109.5
N1 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
N1 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
N1 C33 H33A . . 109.5
N1 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
N1 C33 H33C . . 109.5
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
C31 N1 C32 . . 120.6(3)
C31 N1 C33 . . 122.2(3)
C32 N1 C33 . . 117.1(3)
C2 O1 Hf1 . . 129.9(2)
C4 O2 Hf1 . . 134.3(2)
C12 O3 Hf1 . . 130.1(2)
C14 O4 Hf1 . . 140.4(2)
C22 O5 Hf1 . . 133.1(2)
C24 O6 Hf1 . . 138.4(2)
Hf1 O7 Hf1 . 3_666 112.34(11)
Hf1 O7 H1A . . 123(3)
Hf1 O7 H1A 3_666 . 124(3)
O7 Hf1 O7 . 3_666 67.66(11)
O7 Hf1 O4 . . 107.84(9)
O7 Hf1 O4 3_666 . 75.48(9)
O7 Hf1 O2 . . 88.79(9)
O7 Hf1 O2 3_666 . 79.46(10)
O4 Hf1 O2 . . 141.33(9)
O7 Hf1 O5 . . 145.64(9)
O7 Hf1 O5 3_666 . 146.39(9)
O4 Hf1 O5 . . 85.28(9)
O2 Hf1 O5 . . 100.53(9)
O7 Hf1 O6 . . 76.60(9)
O7 Hf1 O6 3_666 . 133.34(9)
O4 Hf1 O6 . . 146.29(9)
O2 Hf1 O6 . . 70.56(9)
O5 Hf1 O6 . . 75.60(9)
O7 Hf1 O1 . . 143.71(9)
O7 Hf1 O1 3_666 . 77.53(9)
O4 Hf1 O1 . . 71.51(9)
O2 Hf1 O1 . . 74.67(9)
O5 Hf1 O1 . . 70.26(9)
O6 Hf1 O1 . . 124.85(9)
O7 Hf1 O3 . . 78.55(9)
O7 Hf1 O3 3_666 . 123.38(9)
O4 Hf1 O3 . . 73.49(9)
O2 Hf1 O3 . . 145.08(9)
O5 Hf1 O3 . . 75.02(9)
O6 Hf1 O3 . . 74.86(9)
O1 Hf1 O3 . . 131.92(8)
O7 Hf1 Hf1 . 3_666 34.39(7)
O7 Hf1 Hf1 3_666 3_666 33.27(6)
O4 Hf1 Hf1 . 3_666 91.64(7)
O2 Hf1 Hf1 . 3_666 82.86(7)
O5 Hf1 Hf1 . 3_666 176.54(7)
O6 Hf1 Hf1 . 3_666 106.36(6)
O1 Hf1 Hf1 . 3_666 110.26(6)
O3 Hf1 Hf1 . 3_666 102.61(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 F3 . 1.307(5)
C1 F1 . 1.331(4)
C1 F2 . 1.360(4)
C1 C2 . 1.529(5)
C2 O1 . 1.253(4)
C2 C3 . 1.392(5)
C3 C4 . 1.389(5)
C3 H3 . 0.95
C4 O2 . 1.269(4)
C4 C5 . 1.493(5)
C5 C10 . 1.394(5)
C5 C6 . 1.398(6)
C6 C7 . 1.391(6)
C6 H6 . 0.95
C7 C8 . 1.394(7)
C7 H7 . 0.95
C8 C9 . 1.390(7)
C8 H8 . 0.95
C9 C10 . 1.401(6)
C9 H9 . 0.95
C10 H10 . 0.95
C11 F4 . 1.320(5)
C11 F5 . 1.323(5)
C11 F6 . 1.339(4)
C11 C12 . 1.535(5)
C12 O3 . 1.279(4)
C12 C13 . 1.362(5)
C13 C14 . 1.404(5)
C13 H13 . 0.95
C14 O4 . 1.266(4)
C14 C15 . 1.484(5)
C15 C20 . 1.390(5)
C15 C16 . 1.396(5)
C16 C17 . 1.383(5)
C16 H16 . 0.95
C17 C18 . 1.377(6)
C17 H17 . 0.95
C18 C19 . 1.370(6)
C18 H18 . 0.95
C19 C20 . 1.379(5)
C19 H19 . 0.95
C20 H20 . 0.95
C21 F8 . 1.327(5)
C21 F7 . 1.331(5)
C21 F9 . 1.335(4)
C21 C22 . 1.529(5)
C22 O5 . 1.274(4)
C22 C23 . 1.370(5)
C23 C24 . 1.418(5)
C23 H23 . 0.95
C24 O6 . 1.255(4)
C24 C25 . 1.492(5)
C25 C30 . 1.386(5)
C25 C26 . 1.393(5)
C26 C27 . 1.381(6)
C26 H26 . 0.95
C27 C28 . 1.362(6)
C27 H27 . 0.95
C28 C29 . 1.392(6)
C28 H28 . 0.95
C29 C30 . 1.376(5)
C29 H29 . 0.95
C30 H30 . 0.95
C31 O8 . 1.229(4)
C31 N1 . 1.330(4)
C31 H31 . 0.95
C32 N1 . 1.439(5)
C32 H32A . 0.98
C32 H32B . 0.98
C32 H32C . 0.98
C33 N1 . 1.451(5)
C33 H33A . 0.98
C33 H33B . 0.98
C33 H33C . 0.98
O1 Hf1 . 2.232(2)
O2 Hf1 . 2.167(2)
O3 Hf1 . 2.244(2)
O4 Hf1 . 2.146(2)
O5 Hf1 . 2.170(2)
O6 Hf1 . 2.207(2)
O7 Hf1 . 2.073(2)
O7 Hf1 3_666 2.135(2)
O7 H1A . 0.780(19)
Hf1 O7 3_666 2.135(2)
Hf1 Hf1 3_666 3.4958(8)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H1A O8 0.780(19) 1.94(2) 2.712(3) 171(5)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
F3 C1 C2 O1 . . 31.8(4)
F1 C1 C2 O1 . . 155.8(3)
F2 C1 C2 O1 . . -87.2(4)
F3 C1 C2 C3 . . -154.2(3)
F1 C1 C2 C3 . . -30.2(5)
F2 C1 C2 C3 . . 86.8(4)
O1 C2 C3 C4 . . 9.1(6)
C1 C2 C3 C4 . . -163.9(3)
C2 C3 C4 O2 . . -5.8(5)
C2 C3 C4 C5 . . 169.7(3)
O2 C4 C5 C10 . . -168.6(3)
C3 C4 C5 C10 . . 15.6(5)
O2 C4 C5 C6 . . 11.8(5)
C3 C4 C5 C6 . . -164.0(3)
C10 C5 C6 C7 . . -1.3(6)
C4 C5 C6 C7 . . 178.3(3)
C5 C6 C7 C8 . . 2.2(6)
C6 C7 C8 C9 . . -1.0(7)
C7 C8 C9 C10 . . -1.1(7)
C6 C5 C10 C9 . . -0.8(6)
C4 C5 C10 C9 . . 179.6(4)
C8 C9 C10 C5 . . 2.0(6)
F4 C11 C12 O3 . . 65.1(4)
F5 C11 C12 O3 . . -54.1(5)
F6 C11 C12 O3 . . -174.6(3)
F4 C11 C12 C13 . . -114.0(4)
F5 C11 C12 C13 . . 126.8(4)
F6 C11 C12 C13 . . 6.2(6)
O3 C12 C13 C14 . . -3.6(6)
C11 C12 C13 C14 . . 175.4(3)
C12 C13 C14 O4 . . 7.8(5)
C12 C13 C14 C15 . . -172.0(3)
O4 C14 C15 C20 . . -172.3(3)
C13 C14 C15 C20 . . 7.4(5)
O4 C14 C15 C16 . . 8.0(5)
C13 C14 C15 C16 . . -172.3(3)
C20 C15 C16 C17 . . 0.3(5)
C14 C15 C16 C17 . . 180.0(3)
C15 C16 C17 C18 . . 1.2(6)
C16 C17 C18 C19 . . -2.4(7)
C17 C18 C19 C20 . . 2.0(7)
C18 C19 C20 C15 . . -0.5(7)
C16 C15 C20 C19 . . -0.7(6)
C14 C15 C20 C19 . . 179.7(4)
F8 C21 C22 O5 . . 52.0(4)
F7 C21 C22 O5 . . -67.0(4)
F9 C21 C22 O5 . . 172.8(3)
F8 C21 C22 C23 . . -129.0(4)
F7 C21 C22 C23 . . 112.0(4)
F9 C21 C22 C23 . . -8.2(5)
O5 C22 C23 C24 . . -0.2(7)
C21 C22 C23 C24 . . -179.0(3)
C22 C23 C24 O6 . . 6.7(6)
C22 C23 C24 C25 . . -172.7(3)
O6 C24 C25 C30 . . -6.3(5)
C23 C24 C25 C30 . . 173.0(3)
O6 C24 C25 C26 . . 173.7(3)
C23 C24 C25 C26 . . -6.9(5)
C30 C25 C26 C27 . . 0.0(6)
C24 C25 C26 C27 . . -180.0(4)
C25 C26 C27 C28 . . 0.8(7)
C26 C27 C28 C29 . . -1.2(7)
C27 C28 C29 C30 . . 0.9(6)
C28 C29 C30 C25 . . -0.1(6)
C26 C25 C30 C29 . . -0.4(6)
C24 C25 C30 C29 . . 179.7(3)
O8 C31 N1 C32 . . -2.1(6)
O8 C31 N1 C33 . . -178.3(4)
C3 C2 O1 Hf1 . . 15.9(5)
C1 C2 O1 Hf1 . . -170.8(2)
C3 C4 O2 Hf1 . . -24.7(5)
C5 C4 O2 Hf1 . . 159.6(2)
C13 C12 O3 Hf1 . . -18.8(6)
C11 C12 O3 Hf1 . . 162.2(2)
C13 C14 O4 Hf1 . . 13.5(6)
C15 C14 O4 Hf1 . . -166.8(2)
C23 C22 O5 Hf1 . . -13.5(6)
C21 C22 O5 Hf1 . . 165.4(2)
C23 C24 O6 Hf1 . . 0.2(5)
C25 C24 O6 Hf1 . . 179.5(2)
Hf1 O7 Hf1 O7 3_666 3_666 0
Hf1 O7 Hf1 O4 3_666 . -65.36(13)
Hf1 O7 Hf1 O2 3_666 . 79.09(12)
Hf1 O7 Hf1 O5 3_666 . -173.87(12)
Hf1 O7 Hf1 O6 3_666 . 149.39(13)
Hf1 O7 Hf1 O1 3_666 . 17.5(2)
Hf1 O7 Hf1 O3 3_666 . -133.65(12)
C14 O4 Hf1 O7 . . -95.4(4)
C14 O4 Hf1 O7 . 3_666 -155.6(4)
C14 O4 Hf1 O2 . . 153.1(3)
C14 O4 Hf1 O5 . . 52.2(3)
C14 O4 Hf1 O6 . . -2.8(4)
C14 O4 Hf1 O1 . . 122.9(4)
C14 O4 Hf1 O3 . . -23.6(3)
C14 O4 Hf1 Hf1 . 3_666 -126.3(3)
C4 O2 Hf1 O7 . . -113.9(3)
C4 O2 Hf1 O7 . 3_666 -46.4(3)
C4 O2 Hf1 O4 . . 3.8(4)
C4 O2 Hf1 O5 . . 99.4(3)
C4 O2 Hf1 O6 . . 169.9(3)
C4 O2 Hf1 O1 . . 33.5(3)
C4 O2 Hf1 O3 . . 178.3(3)
C4 O2 Hf1 Hf1 . 3_666 -79.9(3)
C22 O5 Hf1 O7 . . -23.2(4)
C22 O5 Hf1 O7 . 3_666 167.1(3)
C22 O5 Hf1 O4 . . -138.3(3)
C22 O5 Hf1 O2 . . 80.3(3)
C22 O5 Hf1 O6 . . 13.7(3)
C22 O5 Hf1 O1 . . 149.7(3)
C22 O5 Hf1 O3 . . -64.1(3)
C24 O6 Hf1 O7 . . 151.9(3)
C24 O6 Hf1 O7 . 3_666 -167.7(3)
C24 O6 Hf1 O4 . . 49.8(4)
C24 O6 Hf1 O2 . . -114.6(3)
C24 O6 Hf1 O5 . . -7.7(3)
C24 O6 Hf1 O1 . . -60.5(3)
C24 O6 Hf1 O3 . . 70.4(3)
C24 O6 Hf1 Hf1 . 3_666 169.4(3)
C2 O1 Hf1 O7 . . 38.1(4)
C2 O1 Hf1 O7 . 3_666 54.6(3)
C2 O1 Hf1 O4 . . 133.2(3)
C2 O1 Hf1 O2 . . -27.7(3)
C2 O1 Hf1 O5 . . -135.2(3)
C2 O1 Hf1 O6 . . -80.1(3)
C2 O1 Hf1 O3 . . 178.6(3)
C2 O1 Hf1 Hf1 . 3_666 48.5(3)
C12 O3 Hf1 O7 . . 136.6(3)
C12 O3 Hf1 O7 . 3_666 83.4(3)
C12 O3 Hf1 O4 . . 23.9(3)
C12 O3 Hf1 O2 . . -152.5(3)
C12 O3 Hf1 O5 . . -65.5(3)
C12 O3 Hf1 O6 . . -144.3(3)
C12 O3 Hf1 O1 . . -20.8(3)
C12 O3 Hf1 Hf1 . 3_666 111.9(3)
