#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:56:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716195.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_7716195
loop_
_publ_author_name
'Seno, Carlotta'
'Pokratath, Rohan'
'Unniram Parambil, Ajmal Roshan'
'Van den Eynden, Dietger'
'Dhaene, Evert'
'Prescimone, Alessandro'
'De Roo, Jonathan'
_publ_section_title
;
 Complexation and disproportionation of group 4 metal (alkoxy) halides
 with phosphine oxides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9862
_journal_page_last               9873
_journal_paper_doi               10.1039/d4dt01299b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H30 Cl4 Hf O2 P2'
_chemical_formula_sum            'C36 H30 Cl4 Hf O2 P2'
_chemical_formula_weight         876.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dhp5s
_audit_creation_date             2023-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.253(2)
_cell_angle_beta                 108.000(2)
_cell_angle_gamma                92.173(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4917(3)
_cell_length_b                   9.5535(3)
_cell_length_c                   10.5075(3)
_cell_measurement_reflns_used    30074
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.88
_cell_measurement_theta_min      4.54
_cell_volume                     883.81(5)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
 3641 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14940
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.121
_diffrn_reflns_theta_min         4.746
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.344
_exptl_absorpt_correction_T_max  0.0002
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.11
_exptl_crystal_size_rad          0.140
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3300
_reflns_number_total             3442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01299b3.cif
_cod_data_source_block           cs162_150k
_cod_depositor_comments
'Adding full bibliography for 7716192--7716196.cif.'
_cod_database_code               7716195
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.426
_shelx_estimated_absorpt_t_min   0.284
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C15(H15), C12(H12), C2(H2), C6(H6), C5(H5), C16(H16),
 C18(H18), C10(H10), C9(H9), C11(H11), C4(H4), C3(H3), C17(H17)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_original_sample_id CS162_150K
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   5.6
_stoe_evaluation_integration_b   -1.0
_stoe_evaluation_integration_ems 0.019
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 6
_stoe_evaluation_lana_bos_l_odd_max 3
_stoe_evaluation_lana_completeness 97.4
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 146.3
_stoe_evaluation_lana_max_2theta_desired 146.3
_stoe_evaluation_lana_mean_redundancy 4.3
_stoe_evaluation_lana_number_refls_after_or 14943
_stoe_evaluation_lana_number_refls_outliers 6335
_stoe_evaluation_lana_number_refls_total 21278
_stoe_evaluation_lana_number_refls_unique 3445
_stoe_evaluation_lana_number_refls_written 14943
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          16.1   31.5   46.9   62.3   77.7   93.1  108.5  123.9  139.3
#----------------------------------------------------------------------------
<Resolution>    4.69   2.71   1.92   1.46   1.23   1.07   0.95   0.87   0.83
N(total)          64    348    920   2706   4693   4460   3280   3151   1656
<Redundancy>     1.5    2.4    2.8    5.1    6.5    5.3    3.8    3.7    2.8
Complet. [%%]    97.4  100.0  100.0   99.7  100.0  100.0   99.0   98.5   84.6
<I/sigma>      245.2  121.1   97.8   51.6   37.8   32.6   23.4   16.0    8.8
R(int)         0.016  0.019  0.017  0.023  0.025  0.028  0.055  0.125  0.216
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     CS162_150K
_stoe_measurement_max_exposure_per_frame '6.0 s'
_stoe_measurement_mean_exposure_per_frame '5.8 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '5.9 h'
_stoe_measurement_total_frame_number 3641
_stoe_measurement_total_run_number 34
_stoe_measurement_tube_power     '50.0 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.500000 1.000000 0.500000 0.0617(3) Uani 1 2 d S . P . .
Cl2 Cl 0.6824(2) 0.8448(2) 0.5971(2) 0.0712(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3561(2) 0.9514(2) 0.6464(2) 0.0730(5) Uani 1 1 d . . . . .
P1 P 0.2615(2) 0.7243(2) 0.2378(2) 0.0661(5) Uani 1 1 d . . . . .
O1 O 0.3802(6) 0.8269(6) 0.3492(6) 0.0671(13) Uani 1 1 d . . . . .
C7 C 0.1913(10) 0.8007(9) 0.0917(9) 0.070(2) Uani 1 1 d . . . . .
C1 C 0.1098(10) 0.6827(10) 0.2957(9) 0.069(2) Uani 1 1 d . . . . .
C13 C 0.3404(10) 0.5634(9) 0.1902(9) 0.069(2) Uani 1 1 d . . . . .
C8 C 0.2907(12) 0.8844(10) 0.0557(10) 0.079(2) Uani 1 1 d . . . . .
H8 H 0.391879 0.906183 0.112302 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4409(11) 0.5116(10) 0.2933(10) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.468190 0.562636 0.386029 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5006(12) 0.3860(11) 0.2602(13) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.570023 0.350770 0.330180 0.103 Uiso 1 1 calc R U . . .
C12 C 0.0421(11) 0.7727(10) 0.0106(10) 0.077(2) Uani 1 1 d . . . . .
H12 H -0.025952 0.717424 0.035960 0.093 Uiso 1 1 calc R U . . .
C2 C 0.0555(11) 0.5425(11) 0.2847(10) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.102573 0.464790 0.250249 0.095 Uiso 1 1 calc R U . . .
C6 C 0.0438(11) 0.7959(11) 0.3508(10) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.082743 0.892101 0.361361 0.094 Uiso 1 1 calc R U . . .
C5 C -0.0789(11) 0.7684(11) 0.3902(11) 0.083(3) Uani 1 1 d . . . . .
H5 H -0.125380 0.845757 0.426021 0.099 Uiso 1 1 calc R U . . .
C16 C 0.4604(13) 0.3116(12) 0.1270(13) 0.091(3) Uani 1 1 d . . . . .
H16 H 0.500494 0.223731 0.105862 0.109 Uiso 1 1 calc R U . . .
C18 C 0.3037(11) 0.4897(11) 0.0554(10) 0.079(2) Uani 1 1 d . . . . .
H18 H 0.237714 0.526736 -0.015411 0.095 Uiso 1 1 calc R U . . .
C10 C 0.0928(14) 0.9040(11) -0.1452(10) 0.089(3) Uani 1 1 d . . . . .
H10 H 0.059657 0.936745 -0.228196 0.107 Uiso 1 1 calc R U . . .
C9 C 0.2399(13) 0.9352(12) -0.0636(10) 0.086(3) Uani 1 1 d . . . . .
H9 H 0.306691 0.991671 -0.089323 0.104 Uiso 1 1 calc R U . . .
C11 C -0.0062(13) 0.8260(11) -0.1074(10) 0.087(3) Uani 1 1 d . . . . .
H11 H -0.108186 0.808575 -0.162411 0.105 Uiso 1 1 calc R U . . .
C4 C -0.1338(12) 0.6289(13) 0.3776(12) 0.091(3) Uani 1 1 d . . . . .
H4 H -0.217242 0.610635 0.405985 0.109 Uiso 1 1 calc R U . . .
C3 C -0.0684(12) 0.5162(12) 0.3244(11) 0.089(3) Uani 1 1 d . . . . .
H3 H -0.107658 0.420309 0.314583 0.107 Uiso 1 1 calc R U . . .
C17 C 0.3627(13) 0.3620(11) 0.0228(12) 0.090(3) Uani 1 1 d . . . . .
H17 H 0.336260 0.310260 -0.069629 0.108 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-rcvdn 2023
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -3 30 0.0870
-17 -30 -21 0.0736
11 9 -15 0.0750
-29 26 30 0.1052
15 -30 17 0.0854
-30 2 -3 0.0990
3 15 1 0.0690
0 1 -5 0.0931
15 2 10 0.1049
1 28 -30 0.1010
-30 -6 25 0.0836
18 -30 -25 0.0928
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
Cl2 Hf1 Cl2 180.0 2_676 . ?
Cl2 Hf1 Cl1 90.07(7) . . ?
Cl2 Hf1 Cl1 90.07(7) 2_676 2_676 ?
Cl2 Hf1 Cl1 89.93(7) . 2_676 ?
Cl2 Hf1 Cl1 89.93(7) 2_676 . ?
Cl1 Hf1 Cl1 180.0 . 2_676 ?
O1 Hf1 Cl2 90.12(16) 2_676 2_676 ?
O1 Hf1 Cl2 89.88(16) . 2_676 ?
O1 Hf1 Cl2 89.88(16) 2_676 . ?
O1 Hf1 Cl2 90.12(16) . . ?
O1 Hf1 Cl1 90.02(17) 2_676 . ?
O1 Hf1 Cl1 90.02(17) . 2_676 ?
O1 Hf1 Cl1 89.98(17) 2_676 2_676 ?
O1 Hf1 Cl1 89.98(17) . . ?
O1 Hf1 O1 180.0 2_676 . ?
O1 P1 C7 110.5(4) . . ?
O1 P1 C1 110.6(4) . . ?
O1 P1 C13 108.7(4) . . ?
C7 P1 C1 108.3(4) . . ?
C7 P1 C13 109.3(4) . . ?
C13 P1 C1 109.5(4) . . ?
P1 O1 Hf1 165.5(4) . . ?
C8 C7 P1 118.6(7) . . ?
C12 C7 P1 121.1(7) . . ?
C12 C7 C8 120.2(9) . . ?
C2 C1 P1 122.1(7) . . ?
C2 C1 C6 119.8(9) . . ?
C6 C1 P1 118.0(7) . . ?
C14 C13 P1 118.2(7) . . ?
C18 C13 P1 122.0(7) . . ?
C18 C13 C14 119.7(9) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(10) . . ?
C9 C8 H8 120.4 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(10) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(10) . . ?
C16 C15 H15 119.8 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.5(10) . . ?
C11 C12 H12 120.3 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(9) . . ?
C5 C6 H6 120.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(9) . . ?
C4 C5 H5 119.9 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(10) . . ?
C17 C16 H16 119.4 . . ?
C13 C18 H18 119.8 . . ?
C13 C18 C17 120.4(10) . . ?
C17 C18 H18 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(9) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(11) . . ?
C10 C9 H9 119.9 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(10) . . ?
C10 C11 H11 119.9 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(10) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(10) . . ?
C4 C3 H3 120.0 . . ?
C16 C17 C18 118.8(10) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
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 Cl2 2.4349(19) 2_676 ?
Hf1 Cl2 2.4349(19) . ?
Hf1 Cl1 2.445(2) 2_676 ?
Hf1 Cl1 2.445(2) . ?
Hf1 O1 2.064(5) . ?
Hf1 O1 2.064(5) 2_676 ?
P1 O1 1.502(6) . ?
P1 C7 1.782(9) . ?
P1 C1 1.787(9) . ?
P1 C13 1.787(9) . ?
C7 C8 1.398(13) . ?
C7 C12 1.392(12) . ?
C1 C2 1.387(13) . ?
C1 C6 1.389(12) . ?
C13 C14 1.391(12) . ?
C13 C18 1.382(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(13) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(15) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(13) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(15) . ?
C10 C11 1.375(16) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.374(15) . ?
C3 H3 0.9500 . ?
C17 H17 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
P1 C7 C8 C9 175.0(7) . . . . ?
P1 C7 C12 C11 -175.6(7) . . . . ?
P1 C1 C2 C3 -176.4(8) . . . . ?
P1 C1 C6 C5 176.6(8) . . . . ?
P1 C13 C14 C15 178.4(7) . . . . ?
P1 C13 C18 C17 -177.4(8) . . . . ?
O1 P1 C7 C8 37.6(8) . . . . ?
O1 P1 C7 C12 -145.4(7) . . . . ?
O1 P1 C1 C2 -127.6(8) . . . . ?
O1 P1 C1 C6 53.6(8) . . . . ?
O1 P1 C13 C14 39.5(8) . . . . ?
O1 P1 C13 C18 -140.9(8) . . . . ?
C7 P1 O1 Hf1 61.6(16) . . . . ?
C7 P1 C1 C2 111.2(8) . . . . ?
C7 P1 C1 C6 -67.6(8) . . . . ?
C7 P1 C13 C14 160.1(7) . . . . ?
C7 P1 C13 C18 -20.3(9) . . . . ?
C7 C8 C9 C10 0.4(15) . . . . ?
C7 C12 C11 C10 1.0(15) . . . . ?
C1 P1 O1 Hf1 -58.2(16) . . . . ?
C1 P1 C7 C8 158.9(7) . . . . ?
C1 P1 C7 C12 -24.1(9) . . . . ?
C1 P1 C13 C14 -81.4(8) . . . . ?
C1 P1 C13 C18 98.1(8) . . . . ?
C1 C2 C3 C4 -1.8(17) . . . . ?
C1 C6 C5 C4 1.4(16) . . . . ?
C13 P1 O1 Hf1 -178.5(14) . . . . ?
C13 P1 C7 C8 -81.9(8) . . . . ?
C13 P1 C7 C12 95.0(8) . . . . ?
C13 P1 C1 C2 -7.9(9) . . . . ?
C13 P1 C1 C6 173.4(7) . . . . ?
C13 C14 C15 C16 -0.6(16) . . . . ?
C13 C18 C17 C16 -1.2(16) . . . . ?
C8 C7 C12 C11 1.3(14) . . . . ?
C14 C13 C18 C17 2.1(15) . . . . ?
C14 C15 C16 C17 1.6(17) . . . . ?
C15 C16 C17 C18 -0.7(17) . . . . ?
C12 C7 C8 C9 -1.9(14) . . . . ?
C2 C1 C6 C5 -2.1(15) . . . . ?
C6 C1 C2 C3 2.3(15) . . . . ?
C6 C5 C4 C3 -0.8(17) . . . . ?
C5 C4 C3 C2 1.0(18) . . . . ?
C18 C13 C14 C15 -1.2(14) . . . . ?
C9 C10 C11 C12 -2.6(16) . . . . ?
C11 C10 C9 C8 1.9(16) . . . . ?
