#------------------------------------------------------------------------------
#$Date: 2024-10-10 00:15:34 +0200 (Thu 10 de Oct de 2024) $
#$Revision: 295405 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/28/1572827.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_1572827
loop_
_publ_author_name
'Unniram Parambil, Ajmal Roshan'
'Pokratath, Rohan'
'Parammal, Muhammed Jibin'
'Dhaene, Evert'
'Van den Eynden, Dietger'
'Balog, Sandor'
'Prescimone, Alessandro'
'Infante, Ivan'
'Shahgaldian, Patrick'
'De Roo, Jonathan'
_publ_section_title
;
 Atomically precise surface chemistry of zirconium and hafnium metal oxo
 clusters beyond carboxylate ligands
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC03859B
_journal_year                    2024
_chemical_formula_moiety         'C72 H76 Hf6 O32 P12, 1.45[CH2Cl2]'
_chemical_formula_sum            'C73.45 H78.9 Cl2.9 Hf6 O32 P12'
_chemical_formula_weight         3019.05
_chemical_name_systematic        Hf6-phenylphosphinate
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                89.932(2)
_cell_angle_beta                 99.740(2)
_cell_angle_gamma                115.133(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3934(3)
_cell_length_b                   15.1871(3)
_cell_length_c                   24.9430(5)
_cell_measurement_reflns_used    142830
_cell_measurement_temperature    150
_cell_measurement_theta_max      56.22
_cell_measurement_theta_min      3.00
_cell_volume                     4849.75(19)
_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                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
 5577 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_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  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69963
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         55.904
_diffrn_reflns_theta_min         4.168
_diffrn_source                   'Metal Jet D2+'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    9.992
_exptl_absorpt_correction_T_max  0.0003
_exptl_absorpt_correction_T_min  0.0001
_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    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2874
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and pentane by solvent layering.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          0.170
_refine_diff_density_max         3.035
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         18736
_refine_ls_number_restraints     793
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0899
_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)+(0.1000P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14870
_reflns_number_total             18736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03859b4.cif
_cod_data_source_block           Hf6O8H4(OOP(H)Ph)12
_cod_original_formula_sum        'C73.45 H78.90 Cl2.90 Hf6 O32 P12'
_cod_database_code               1572827
_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   0.298
_shelx_estimated_absorpt_t_min   0.266
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All P(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 Cl2-C9 \\sim Cl1-C9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C62 \\sim C30 \\sim C3 \\sim C69 \\sim C17 \\sim C57: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C14 \\sim C24 \\sim C22 \\sim C20 \\sim C18 \\sim C16: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C34 \\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C44: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C46 \\sim C63 \\sim C2 \\sim C65 \\sim C33 \\sim C71: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C4 \\sim C12 \\sim C8 \\sim C6 \\sim C10: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C39 \\sim C5 \\sim C41 \\sim C21 \\sim C43 \\sim C11: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C68 \\sim C70 \\sim C72 \\sim C73 \\sim C37 \\sim C19: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C25 \\sim C51 \\sim C13 \\sim C53 \\sim C27 \\sim C55: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C12 \\sim C10 \\sim C8 \\sim C6 \\sim C4: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C32 \\sim C28 \\sim C26 \\sim C66 \\sim C35 \\sim C47: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C29 \\sim C23 \\sim C59 \\sim C64 \\sim C31 \\sim C15: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C58 \\sim C60 \\sim C50 \\sim C52 \\sim C54 \\sim C56: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C25) = Uanis(C51) = Uanis(C13) = Uanis(C53) = Uanis(C27) = Uanis(C55)
4. Rigid body (RIGU) restrains
 C62, C30, C3, C69, C17, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C24, C22, C20, C18, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, C36, C38, C40, C42, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C63, C2, C65, C33, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C4, C12, C8, C6, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C5, C41, C21, C43, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C70, C72, C73, C37, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C51, C13, C53, C27, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C12, C10, C8, C6, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C28, C26, C66, C35, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C23, C59, C64, C31, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54, C56, C58, C60, C50, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.2) Cl2(0.2) C9(0.2) H9A(0.2) H9B(0.2)
6.a Riding coordinates:
 P74(H74), P77(H77), P79(H79), P81(H81), P83(H83), P85(H85), P76(H76),
 P80(H80), P75(H75), P82(H82), P78(H78), P84(H84)
6.b Ternary CH refined with riding coordinates:
 O26(H26), O17(H17), O19(H19), O5(H5)
6.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C10(H10), C12(H12), C16(H16), C18(H18), C20(H20),
 C22(H22), C24(H24), C66(H66), C35(H35), C47(H47), C32(H32), C28(H28), C30(H30),
  C36(H36), C38(H38), C40(H40), C42(H42), C44(H44), C46(H46), C49(H49), C7(H7),
 C45(H45), C67(H67), C61(H61), C52(H52), C54(H54), C56(H56), C58(H58), C60(H60),
  C70(H70), C72(H72), C73(H73), C37(H37), C19(H19A), C5(H5A), C41(H41),
 C21(H21), C43(H43), C11(H11), C3(H3), C51(H51), C13(H13), C53(H53), C27(H27),
 C55(H55), C57(H57), C15(H15), C31(H31), C59(H59), C23(H23), C29(H29), C63(H63),
  C2(H2), C33(H33), C17(H17A), C69(H69), C71(H71)
6.e Fitted hexagon refined as free rotating group:
 C1(C4,C6,C8,C10,C12), C14(C16,C18,C20,C22,C24), C26(C66,C35,C47,C32,C28),
 C34(C36,C38,C40,C42,C44), C48(C49,C7,C45,C67,C61), C50(C52,C54,C56,C58,C60),
 C68(C70,C72,C73,C37,C19), C39(C5,C41,C21,C43,C11), C25(C51,C13,C53,C27,C55),
 C15(C31,C64,C59,C23,C29)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-09-05
_olex2_date_sample_submission    2023-08-14
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ARUP207_150K
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '8.4 cm'
_stoe_detector_size_y            '10.6 cm'
_stoe_evaluation_integration_a   8.0
_stoe_evaluation_integration_b   0.1
_stoe_evaluation_integration_ems 0.014
_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 98.0
_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 111.9
_stoe_evaluation_lana_max_2theta_desired 111.9
_stoe_evaluation_lana_mean_redundancy 3.7
_stoe_evaluation_lana_number_refls_after_or 69974
_stoe_evaluation_lana_number_refls_outliers 25937
_stoe_evaluation_lana_number_refls_total 95911
_stoe_evaluation_lana_number_refls_unique 18744
_stoe_evaluation_lana_number_refls_written 69974
_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          13.7   25.3   36.9   48.5   60.1   71.7   83.3   94.9  106.5
#----------------------------------------------------------------------------
<Resolution>    4.98   2.95   2.09   1.59   1.34   1.14   1.01   0.91   0.84
N(total)         283    916   1985   9145  17034  17805  18557  18161  12025
<Redundancy>     1.7    1.7    1.8    4.0    5.4    4.4    4.0    3.6    2.7
Complet. [%%]    95.3   93.6   96.4   99.9  100.0  100.0   99.9   99.3   92.5
<I/sigma>      108.3  100.0   50.0   58.8   27.8   21.4   13.3    7.7    6.4
R(int)         0.028  0.024  0.035  0.045  0.057  0.067  0.100  0.139  0.169
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     ARUP207b_150K
_stoe_measurement_max_exposure_per_frame '5.0 s'
_stoe_measurement_mean_exposure_per_frame '4.4 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '6.8 h'
_stoe_measurement_total_frame_number 5577
_stoe_measurement_total_run_number 26
_stoe_measurement_tube_power     '250 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 0.23612(5) 0.31334(4) 0.71586(3) 0.07538(18) Uani 1 1 d . . . . .
Hf4 Hf 0.28729(5) 0.14116(4) 0.79881(2) 0.07372(18) Uani 1 1 d . . . . .
Hf6 Hf 0.46977(5) 0.39111(4) 0.81577(3) 0.07705(19) Uani 1 1 d . . . . .
Hf3 Hf 0.48075(5) 0.38687(4) 0.67376(3) 0.07616(19) Uani 1 1 d . . . . .
Hf2 Hf 0.29795(5) 0.13635(4) 0.65717(2) 0.07827(19) Uani 1 1 d . . . . .
Hf5 Hf 0.53191(5) 0.21481(5) 0.75646(3) 0.07937(19) Uani 1 1 d . . . . .
P74 P 0.3240(3) 0.5011(2) 0.63722(14) 0.0870(8) Uani 1 1 d . . . . .
H74 H 0.350348 0.558324 0.663303 0.104 Uiso 1 1 d R U . . .
P77 P 0.3930(3) 0.2666(2) 0.92258(13) 0.0867(8) Uani 1 1 d . . . . .
H77 H 0.452572 0.251318 0.934560 0.104 Uiso 1 1 d R U . . .
P79 P 0.5950(3) 0.5930(2) 0.75645(15) 0.0900(9) Uani 1 1 d . . . . .
H79 H 0.537701 0.612713 0.750638 0.108 Uiso 1 1 d R U . . .
P81 P 0.4097(3) 0.2561(3) 0.55152(14) 0.0944(9) Uani 1 1 d . . . . .
H81 H 0.464996 0.240682 0.542386 0.113 Uiso 1 1 d R U . . .
P83 P 0.3005(3) 0.4925(2) 0.81495(16) 0.0937(9) Uani 1 1 d . . . . .
H83 H 0.312717 0.560561 0.810771 0.112 Uiso 1 1 d R U . . .
P85 P 0.1475(3) -0.0656(2) 0.71540(15) 0.0897(9) Uani 1 1 d . . . . .
H85 H 0.071535 -0.103915 0.706962 0.108 Uiso 1 1 d R U . . .
P76 P 0.0566(3) 0.1483(2) 0.77623(15) 0.0880(8) Uani 1 1 d . . . . .
H76 H 0.026120 0.099101 0.745119 0.106 Uiso 1 1 d R U . . .
P80 P 0.6886(3) 0.3421(3) 0.67028(16) 0.0961(10) Uani 1 1 d . . . . .
H80 H 0.662027 0.295824 0.637908 0.115 Uiso 1 1 d R U . . .
P75 P 0.6892(3) 0.3633(3) 0.86859(16) 0.0986(10) Uani 1 1 d . . . . .
H75 H 0.699894 0.338057 0.904157 0.118 Uiso 1 1 d R U . . .
P82 P 0.0710(3) 0.1476(3) 0.61078(17) 0.0984(10) Uani 1 1 d . . . . .
H82 H 0.013483 0.092150 0.622042 0.118 Uiso 1 1 d R U . . .
P78 P 0.4772(4) 0.0563(3) 0.64910(17) 0.1026(11) Uani 1 1 d . . . . .
H78 H 0.512231 0.104198 0.624240 0.123 Uiso 1 1 d R U . . .
P84 P 0.4655(3) 0.0639(3) 0.85497(16) 0.1000(10) Uani 1 1 d . . . . .
H84 H 0.499879 0.113233 0.885941 0.120 Uiso 1 1 d R U . . .
O1 O 0.2437(6) 0.1787(5) 0.7210(3) 0.0747(18) Uani 1 1 d . . . . .
O4 O 0.1339(6) 0.1240(5) 0.8127(3) 0.082(2) Uani 1 1 d . . . . .
O6 O 0.1736(7) -0.0071(6) 0.7691(3) 0.086(2) Uani 1 1 d . . . . .
O8 O 0.2377(7) 0.4233(6) 0.6578(4) 0.089(2) Uani 1 1 d . . . . .
O10 O 0.4153(7) 0.4800(6) 0.6315(4) 0.088(2) Uani 1 1 d . . . . .
O12 O 0.3995(6) 0.3917(5) 0.7351(3) 0.0741(17) Uani 1 1 d . . . . .
O14 O 0.3111(7) 0.1809(6) 0.8861(3) 0.085(2) Uani 1 1 d . . . . .
O16 O 0.4337(7) 0.3627(6) 0.8969(3) 0.089(2) Uani 1 1 d . . . . .
O18 O 0.4423(6) 0.2448(5) 0.8060(3) 0.0772(18) Uani 1 1 d . . . . .
O20 O 0.3542(7) 0.0479(6) 0.8422(3) 0.088(2) Uani 1 1 d . . . . .
O22 O 0.4533(6) 0.2422(5) 0.6846(3) 0.0769(18) Uani 1 1 d . . . . .
O24 O 0.2379(7) 0.4359(6) 0.7623(4) 0.088(2) Uani 1 1 d . . . . .
O26 O 0.2968(6) 0.2949(5) 0.8029(3) 0.0766(18) Uani 1 1 d . . . . .
H26 H 0.260291 0.307621 0.830577 0.115 Uiso 1 1 calc R U . . .
O28 O 0.0996(6) 0.2476(6) 0.7541(3) 0.0815(19) Uani 1 1 d . . . . .
O30 O 0.5862(7) 0.5369(6) 0.8056(4) 0.093(2) Uani 1 1 d . . . . .
O32 O 0.3634(7) 0.0378(6) 0.6372(4) 0.091(2) Uani 1 1 d . . . . .
O2 O 0.4630(8) 0.3502(6) 0.5870(4) 0.095(2) Uani 1 1 d . . . . .
O17 O 0.3644(6) 0.0988(5) 0.7382(3) 0.0770(18) Uani 1 1 d . . . . .
H17 H 0.356438 0.030129 0.738936 0.115 Uiso 1 1 calc R U . . .
O9 O 0.5863(7) 0.5365(6) 0.7057(3) 0.089(2) Uani 1 1 d . . . . .
O19 O 0.5655(6) 0.3728(6) 0.7568(3) 0.0798(19) Uani 1 1 d . . . . .
H19 H 0.641397 0.418659 0.765392 0.120 Uiso 1 1 calc R U . . .
O5 O 0.3080(6) 0.2877(5) 0.6473(3) 0.0808(19) Uani 1 1 d . . . . .
H5 H 0.276323 0.297490 0.610228 0.121 Uiso 1 1 calc R U . . .
O21 O 0.6600(7) 0.2813(7) 0.8263(4) 0.094(2) Uani 1 1 d . . . . .
O11 O 0.6352(7) 0.4080(7) 0.6614(4) 0.089(2) Uani 1 1 d . . . . .
O23 O 0.1025(6) 0.2344(6) 0.6501(3) 0.086(2) Uani 1 1 d . . . . .
O3 O 0.6689(7) 0.2833(7) 0.7185(4) 0.094(2) Uani 1 1 d . . . . .
O25 O 0.4043(7) 0.4928(6) 0.8328(4) 0.092(2) Uani 1 1 d . . . . .
O13 O 0.6122(7) 0.4038(7) 0.8705(4) 0.096(2) Uani 1 1 d . . . . .
O27 O 0.1543(7) 0.1172(6) 0.6045(4) 0.095(2) Uani 1 1 d . . . . .
O7 O 0.5345(7) 0.0982(6) 0.7062(4) 0.095(2) Uani 1 1 d . . . . .
O29 O 0.1806(8) -0.0103(6) 0.6672(4) 0.093(2) Uani 1 1 d . . . . .
O15 O 0.3399(8) 0.1700(6) 0.5770(3) 0.099(3) Uani 1 1 d . . . . .
O31 O 0.5274(7) 0.1001(7) 0.8105(4) 0.098(3) Uani 1 1 d . . . . .
C1 C 0.8240(7) 0.4106(9) 0.6728(5) 0.115(4) Uani 1 1 d G U . . .
C4 C 0.8849(11) 0.3594(9) 0.6775(5) 0.142(5) Uani 1 1 d G U . . .
H4 H 0.852926 0.290325 0.677483 0.171 Uiso 1 1 calc R U . . .
C6 C 0.9926(10) 0.4093(13) 0.6821(7) 0.192(8) Uani 1 1 d G U . . .
H6 H 1.034227 0.374267 0.685295 0.231 Uiso 1 1 calc R U . . .
C8 C 1.0394(7) 0.5104(13) 0.6821(7) 0.200(9) Uani 1 1 d G U . . .
H8 H 1.112980 0.544439 0.685299 0.240 Uiso 1 1 calc R U . . .
C10 C 0.9785(11) 0.5616(9) 0.6775(6) 0.185(8) Uani 1 1 d G U . . .
H10 H 1.010433 0.630668 0.677489 0.223 Uiso 1 1 calc R U . . .
C12 C 0.8708(11) 0.5117(9) 0.6728(6) 0.146(6) Uani 1 1 d G U . . .
H12 H 0.829131 0.546727 0.669677 0.176 Uiso 1 1 calc R U . . .
C14 C 0.3448(8) 0.2796(7) 0.9811(3) 0.097(3) Uani 1 1 d G U . . .
C16 C 0.4027(8) 0.3613(7) 1.0177(4) 0.115(4) Uani 1 1 d G U . . .
H16 H 0.465545 0.410952 1.010029 0.138 Uiso 1 1 calc R U . . .
C18 C 0.3686(11) 0.3702(8) 1.0654(4) 0.141(6) Uani 1 1 d G U . . .
H18 H 0.408142 0.426045 1.090392 0.170 Uiso 1 1 calc R U . . .
C20 C 0.2766(12) 0.2975(10) 1.0766(5) 0.169(8) Uani 1 1 d G U . . .
H20 H 0.253265 0.303674 1.109191 0.203 Uiso 1 1 calc R U . . .
C22 C 0.2187(10) 0.2159(10) 1.0400(6) 0.196(10) Uani 1 1 d G U . . .
H22 H 0.155789 0.166208 1.047626 0.235 Uiso 1 1 calc R U . . .
C24 C 0.2528(9) 0.2069(8) 0.9923(5) 0.171(9) Uani 1 1 d G U . . .
H24 H 0.213192 0.151114 0.967262 0.206 Uiso 1 1 calc R U . . .
C26 C 0.3404(8) 0.2706(7) 0.4894(3) 0.098(3) Uani 1 1 d G U . . .
C66 C 0.2456(9) 0.1935(7) 0.4670(5) 0.138(6) Uani 1 1 d G U . . .
H66 H 0.217560 0.137043 0.486346 0.166 Uiso 1 1 calc R U . . .
C35 C 0.1917(9) 0.1991(9) 0.4163(5) 0.174(9) Uani 1 1 d G U . . .
H35 H 0.126923 0.146393 0.400950 0.209 Uiso 1 1 calc R U . . .
C47 C 0.2327(11) 0.2817(11) 0.3880(4) 0.153(7) Uani 1 1 d G U . . .
H47 H 0.195911 0.285527 0.353286 0.184 Uiso 1 1 calc R U . . .
C32 C 0.3275(11) 0.3588(8) 0.4104(4) 0.135(5) Uani 1 1 d G U . . .
H32 H 0.355535 0.415313 0.391018 0.162 Uiso 1 1 calc R U . . .
C28 C 0.3814(8) 0.3533(7) 0.4611(4) 0.115(4) Uani 1 1 d G U . . .
H28 H 0.446174 0.405965 0.476414 0.138 Uiso 1 1 calc R U . . .
C30 C 0.0579(19) 0.2763(15) 0.5305(9) 0.152(7) Uani 1 1 d . U . . .
H30 H 0.099620 0.327139 0.558249 0.182 Uiso 1 1 calc R U . . .
C34 C 0.2263(11) 0.4553(11) 0.8667(5) 0.130(5) Uani 1 1 d G U . . .
C36 C 0.1187(11) 0.4000(12) 0.8558(5) 0.155(6) Uani 1 1 d G U . . .
H36 H 0.082506 0.380763 0.819139 0.186 Uiso 1 1 calc R U . . .
C38 C 0.0639(10) 0.3730(13) 0.8985(7) 0.186(8) Uani 1 1 d G U . . .
H38 H -0.009676 0.335256 0.891018 0.223 Uiso 1 1 calc R U . . .
C40 C 0.1168(14) 0.4012(16) 0.9521(6) 0.220(10) Uani 1 1 d G U . . .
H40 H 0.079351 0.382740 0.981299 0.264 Uiso 1 1 calc R U . . .
C42 C 0.2244(14) 0.4565(17) 0.9630(4) 0.230(11) Uani 1 1 d G U . . .
H42 H 0.260561 0.475732 0.999701 0.276 Uiso 1 1 calc R U . . .
C44 C 0.2792(10) 0.4835(13) 0.9204(6) 0.185(8) Uani 1 1 d G U . . .
H44 H 0.352745 0.521239 0.927822 0.222 Uiso 1 1 calc R U . . .
C46 C 0.9649(17) 0.532(2) 0.8205(10) 0.167(8) Uani 1 1 d . U . . .
H46 H 1.000086 0.532970 0.791342 0.201 Uiso 1 1 calc R U . . .
C48 C 0.2765(9) 0.5353(8) 0.5731(3) 0.101(4) Uani 1 1 d G . . . .
C49 C 0.3186(8) 0.5315(8) 0.5274(4) 0.113(5) Uani 1 1 d G . . . .
H49 H 0.374141 0.512586 0.530254 0.135 Uiso 1 1 calc R U . . .
C7 C 0.2794(10) 0.5554(10) 0.4776(4) 0.126(5) Uani 1 1 d G . . . .
H7 H 0.308155 0.552842 0.446328 0.151 Uiso 1 1 calc R U . . .
C45 C 0.1981(11) 0.5831(11) 0.4734(4) 0.147(7) Uani 1 1 d G . . . .
H45 H 0.171359 0.599450 0.439329 0.177 Uiso 1 1 calc R U . . .
C67 C 0.1561(9) 0.5869(11) 0.5191(5) 0.142(7) Uani 1 1 d G . . . .
H67 H 0.100550 0.605802 0.516257 0.171 Uiso 1 1 calc R U . . .
C61 C 0.1953(9) 0.5630(10) 0.5690(4) 0.132(6) Uani 1 1 d G . . . .
H61 H 0.166535 0.565546 0.600184 0.158 Uiso 1 1 calc R U . . .
C50 C -0.0436(8) 0.1382(8) 0.8106(4) 0.102(4) Uani 1 1 d G U . . .
C52 C -0.1283(9) 0.1510(10) 0.7823(4) 0.132(5) Uani 1 1 d G U . . .
H52 H -0.130205 0.166439 0.745369 0.158 Uiso 1 1 calc R U . . .
C54 C -0.2102(8) 0.1412(11) 0.8081(6) 0.153(6) Uani 1 1 d G U . . .
H54 H -0.268037 0.149943 0.788789 0.183 Uiso 1 1 calc R U . . .
C56 C -0.2073(9) 0.1186(12) 0.8622(6) 0.161(6) Uani 1 1 d G U . . .
H56 H -0.263305 0.111858 0.879844 0.193 Uiso 1 1 calc R U . . .
C58 C -0.1227(11) 0.1057(12) 0.8905(4) 0.161(6) Uani 1 1 d G U . . .
H58 H -0.120741 0.090269 0.927481 0.193 Uiso 1 1 calc R U . . .
C60 C -0.0408(9) 0.1155(10) 0.8647(4) 0.137(5) Uani 1 1 d G U . . .
H60 H 0.017092 0.106765 0.884063 0.164 Uiso 1 1 calc R U . . .
C62 C 0.0192(15) 0.1745(14) 0.5445(7) 0.128(5) Uani 1 1 d . U . . .
C68 C 0.4899(11) -0.0519(8) 0.6337(5) 0.126(5) Uani 1 1 d G U . . .
C70 C 0.5601(12) -0.0769(10) 0.6681(5) 0.180(8) Uani 1 1 d G U . . .
H70 H 0.601634 -0.035999 0.700088 0.216 Uiso 1 1 calc R U . . .
C72 C 0.5696(13) -0.1616(11) 0.6558(7) 0.202(9) Uani 1 1 d G U . . .
H72 H 0.617587 -0.178578 0.679302 0.242 Uiso 1 1 calc R U . . .
C73 C 0.5088(14) -0.2213(9) 0.6090(7) 0.185(8) Uani 1 1 d G U . . .
H73 H 0.515311 -0.279218 0.600592 0.222 Uiso 1 1 calc R U . . .
C37 C 0.4386(12) -0.1964(9) 0.5746(6) 0.169(7) Uani 1 1 d G U . . .
H37 H 0.397081 -0.237281 0.542668 0.203 Uiso 1 1 calc R U . . .
C19 C 0.4291(11) -0.1117(10) 0.5870(5) 0.153(6) Uani 1 1 d G U . . .
H19A H 0.381126 -0.094703 0.563453 0.183 Uiso 1 1 calc R U . . .
C39 C 0.2032(10) -0.1516(8) 0.7232(5) 0.122(5) Uani 1 1 d G U . . .
C5 C 0.2092(12) -0.1929(9) 0.7727(4) 0.146(6) Uani 1 1 d G U . . .
H5A H 0.182288 -0.176898 0.801582 0.175 Uiso 1 1 calc R U . . .
C41 C 0.2546(14) -0.2577(11) 0.7800(4) 0.184(7) Uani 1 1 d G U . . .
H41 H 0.258663 -0.285940 0.813804 0.220 Uiso 1 1 calc R U . . .
C21 C 0.2940(14) -0.2812(11) 0.7378(5) 0.180(7) Uani 1 1 d G U . . .
H21 H 0.324972 -0.325456 0.742729 0.216 Uiso 1 1 calc R U . . .
C43 C 0.2880(13) -0.2399(10) 0.6883(5) 0.164(7) Uani 1 1 d G U . . .
H43 H 0.314907 -0.255933 0.659431 0.196 Uiso 1 1 calc R U . . .
C11 C 0.2426(12) -0.1751(8) 0.6810(4) 0.130(5) Uani 1 1 d G U . . .
H11 H 0.238533 -0.146891 0.647207 0.156 Uiso 1 1 calc R U . . .
C3 C 0.036(2) 0.2992(17) 0.4799(9) 0.174(8) Uani 1 1 d . U . . .
H3 H 0.068780 0.365326 0.471719 0.209 Uiso 1 1 calc R U . . .
C25 C 0.469(2) -0.0470(14) 0.8771(9) 0.243(5) Uani 1 1 d G U . . .
C51 C 0.4264(19) -0.0894(15) 0.9219(9) 0.243(5) Uani 1 1 d G U . . .
H51 H 0.392083 -0.061002 0.940494 0.291 Uiso 1 1 calc R U . . .
C13 C 0.4342(19) -0.1732(15) 0.9396(8) 0.243(5) Uani 1 1 d G U . . .
H13 H 0.405255 -0.202159 0.970225 0.291 Uiso 1 1 calc R U . . .
C53 C 0.484(2) -0.2147(13) 0.9124(9) 0.243(5) Uani 1 1 d G U . . .
H53 H 0.489786 -0.272004 0.924491 0.291 Uiso 1 1 calc R U . . .
C27 C 0.5268(19) -0.1723(15) 0.8676(9) 0.243(5) Uani 1 1 d G U . . .
H27 H 0.561146 -0.200691 0.849025 0.291 Uiso 1 1 calc R U . . .
C55 C 0.5190(19) -0.0885(15) 0.8499(8) 0.243(5) Uani 1 1 d G U . . .
H55 H 0.547975 -0.059533 0.819292 0.291 Uiso 1 1 calc R U . . .
C57 C -0.0461(17) 0.1023(15) 0.5060(8) 0.143(6) Uani 1 1 d . U . . .
H57 H -0.067143 0.035963 0.513593 0.172 Uiso 1 1 calc R U . . .
C15 C 0.8080(11) 0.8746(6) 0.7893(6) 0.170(7) Uani 1 1 d G U . . .
H15 H 0.807463 0.936210 0.794951 0.204 Uiso 1 1 calc R U . . .
C31 C 0.7144(8) 0.7906(8) 0.7780(6) 0.143(6) Uani 1 1 d G U . . .
H31 H 0.649932 0.794929 0.775983 0.172 Uiso 1 1 calc R U . . .
C64 C 0.7151(7) 0.7005(6) 0.7698(4) 0.101(3) Uani 1 1 d G U . . .
C59 C 0.8094(9) 0.6942(7) 0.7728(5) 0.127(5) Uani 1 1 d G U . . .
H59 H 0.809898 0.632547 0.767183 0.152 Uiso 1 1 calc R U . . .
C23 C 0.9030(7) 0.7781(9) 0.7841(6) 0.135(5) Uani 1 1 d G U . . .
H23 H 0.967429 0.773826 0.786151 0.162 Uiso 1 1 calc R U . . .
C29 C 0.9023(8) 0.8683(7) 0.7923(6) 0.150(6) Uani 1 1 d G U . . .
H29 H 0.966213 0.925658 0.800036 0.179 Uiso 1 1 calc R U . . .
C63 C 1.004(2) 0.608(2) 0.8591(13) 0.210(11) Uani 1 1 d . U . . .
H63 H 1.073886 0.656100 0.860896 0.252 Uiso 1 1 calc R U . . .
C2 C 0.8692(15) 0.4506(17) 0.8250(8) 0.141(6) Uani 1 1 d . U . . .
H2 H 0.845335 0.391341 0.803002 0.169 Uiso 1 1 calc R U . . .
C65 C 0.8123(15) 0.4603(16) 0.8623(9) 0.139(6) Uani 1 1 d . U . . .
C33 C 0.8516(18) 0.5474(17) 0.8954(10) 0.161(7) Uani 1 1 d . U . . .
H33 H 0.809932 0.556645 0.918530 0.194 Uiso 1 1 calc R U . . .
C17 C -0.082(2) 0.1259(19) 0.4549(9) 0.182(8) Uani 1 1 d . U . . .
H17A H -0.137897 0.077107 0.430032 0.218 Uiso 1 1 calc R U . . .
C69 C -0.032(2) 0.2312(18) 0.4397(9) 0.180(8) Uani 1 1 d . U . . .
H69 H -0.047434 0.248241 0.403682 0.216 Uiso 1 1 calc R U . . .
C71 C 0.949(2) 0.620(2) 0.8948(12) 0.213(11) Uani 1 1 d . U . . .
H71 H 0.977596 0.676419 0.919236 0.255 Uiso 1 1 calc R U . . .
Cl1 Cl -0.286(2) 0.142(2) 0.5538(9) 0.140(8) Uani 0.2 1 d D . P . .
Cl2 Cl -0.2034(17) 0.060(2) 0.6280(13) 0.158(10) Uani 0.2 1 d D . P . .
C9 C -0.281(4) 0.040(4) 0.5687(16) 0.082(16) Uani 0.2 1 d D . P . .
H9A H -0.253016 0.017124 0.540550 0.099 Uiso 0.2 1 calc R U P . .
H9B H -0.351323 -0.011247 0.570475 0.099 Uiso 0.2 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -9.4190 3.9832 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -2 10 0.2766
22 -30 -17 0.2136
-10 9 1 0.1656
30 -29 18 0.1427
-15 3 -1 0.1143
30 -5 6 0.1186
-25 30 -18 0.1248
30 -20 -9 0.1570
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
Hf6 Hf1 Hf4 59.752(17) . . ?
Hf3 Hf1 Hf4 90.153(19) . . ?
Hf3 Hf1 Hf6 60.238(17) . . ?
Hf2 Hf1 Hf4 59.995(16) . . ?
Hf2 Hf1 Hf6 89.954(19) . . ?
Hf2 Hf1 Hf3 60.139(17) . . ?
O1 Hf1 Hf4 31.4(2) . . ?
O1 Hf1 Hf6 82.2(2) . . ?
O1 Hf1 Hf3 82.9(2) . . ?
O1 Hf1 Hf2 32.1(2) . . ?
O1 Hf1 O8 141.7(3) . . ?
O1 Hf1 O12 92.4(3) . . ?
O1 Hf1 O24 144.9(3) . . ?
O1 Hf1 O26 69.6(3) . . ?
O1 Hf1 O28 86.1(3) . . ?
O1 Hf1 O5 70.0(3) . . ?
O1 Hf1 O23 83.9(3) . . ?
O8 Hf1 Hf4 166.6(2) . . ?
O8 Hf1 Hf6 113.6(2) . . ?
O8 Hf1 Hf3 76.6(2) . . ?
O8 Hf1 Hf2 110.4(2) . . ?
O8 Hf1 O26 143.3(3) . . ?
O8 Hf1 O5 73.9(3) . . ?
O12 Hf1 Hf4 82.57(19) . . ?
O12 Hf1 Hf6 31.81(19) . . ?
O12 Hf1 Hf3 32.00(19) . . ?
O12 Hf1 Hf2 82.8(2) . . ?
O12 Hf1 O8 87.0(3) . . ?
O12 Hf1 O24 83.8(3) . . ?
O12 Hf1 O26 69.5(3) . . ?
O12 Hf1 O28 141.5(3) . . ?
O12 Hf1 O5 70.2(3) . . ?
O12 Hf1 O23 144.7(3) . . ?
O24 Hf1 Hf4 113.9(2) . . ?
O24 Hf1 Hf6 76.3(2) . . ?
O24 Hf1 Hf3 109.0(2) . . ?
O24 Hf1 Hf2 165.9(2) . . ?
O24 Hf1 O8 73.1(3) . . ?
O24 Hf1 O26 76.5(3) . . ?
O24 Hf1 O5 138.6(3) . . ?
O24 Hf1 O23 118.3(3) . . ?
O26 Hf1 Hf4 38.34(18) . . ?
O26 Hf1 Hf6 37.8(2) . . ?
O26 Hf1 Hf3 94.62(19) . . ?
O26 Hf1 Hf2 94.72(18) . . ?
O28 Hf1 Hf4 76.4(2) . . ?
O28 Hf1 Hf6 110.5(2) . . ?
O28 Hf1 Hf3 166.5(2) . . ?
O28 Hf1 Hf2 112.5(2) . . ?
O28 Hf1 O8 116.9(3) . . ?
O28 Hf1 O24 76.1(3) . . ?
O28 Hf1 O26 74.1(3) . . ?
O28 Hf1 O5 142.5(3) . . ?
O28 Hf1 O23 73.4(3) . . ?
O5 Hf1 Hf4 94.49(19) . . ?
O5 Hf1 Hf6 94.8(2) . . ?
O5 Hf1 Hf3 38.3(2) . . ?
O5 Hf1 Hf2 38.01(19) . . ?
O5 Hf1 O26 120.1(3) . . ?
O23 Hf1 Hf4 109.0(2) . . ?
O23 Hf1 Hf6 165.2(2) . . ?
O23 Hf1 Hf3 113.0(2) . . ?
O23 Hf1 Hf2 75.5(2) . . ?
O23 Hf1 O8 75.1(3) . . ?
O23 Hf1 O26 139.0(3) . . ?
O23 Hf1 O5 75.7(3) . . ?
Hf6 Hf4 Hf1 60.014(17) . . ?
Hf6 Hf4 Hf2 89.968(19) . . ?
Hf6 Hf4 Hf5 59.973(17) . . ?
Hf2 Hf4 Hf1 59.756(16) . . ?
Hf5 Hf4 Hf1 89.768(19) . . ?
Hf5 Hf4 Hf2 59.952(18) . . ?
O1 Hf4 Hf1 31.44(19) . . ?
O1 Hf4 Hf6 82.5(2) . . ?
O1 Hf4 Hf2 31.83(19) . . ?
O1 Hf4 Hf5 82.6(2) . . ?
O1 Hf4 O4 85.7(3) . . ?
O1 Hf4 O6 85.4(3) . . ?
O1 Hf4 O14 143.3(3) . . ?
O1 Hf4 O20 142.8(3) . . ?
O1 Hf4 O26 69.2(3) . . ?
O1 Hf4 O17 69.8(3) . . ?
O4 Hf4 Hf1 76.2(2) . . ?
O4 Hf4 Hf6 110.9(2) . . ?
O4 Hf4 Hf2 111.9(2) . . ?
O4 Hf4 Hf5 166.0(2) . . ?
O4 Hf4 O20 117.6(3) . . ?
O4 Hf4 O26 74.3(3) . . ?
O4 Hf4 O17 142.0(3) . . ?
O6 Hf4 Hf1 110.3(2) . . ?
O6 Hf4 Hf6 167.2(2) . . ?
O6 Hf4 Hf2 77.5(2) . . ?
O6 Hf4 Hf5 114.3(2) . . ?
O6 Hf4 O4 72.2(3) . . ?
O6 Hf4 O14 116.7(3) . . ?
O6 Hf4 O20 76.0(3) . . ?
O6 Hf4 O26 139.0(3) . . ?
O6 Hf4 O17 77.2(3) . . ?
O14 Hf4 Hf1 112.3(2) . . ?
O14 Hf4 Hf6 75.8(2) . . ?
O14 Hf4 Hf2 165.8(2) . . ?
O14 Hf4 Hf5 110.4(2) . . ?
O14 Hf4 O4 75.1(3) . . ?
O14 Hf4 O20 73.6(3) . . ?
O14 Hf4 O26 75.5(3) . . ?
O14 Hf4 O17 140.4(3) . . ?
O18 Hf4 Hf1 83.0(2) . . ?
O18 Hf4 Hf6 31.8(2) . . ?
O18 Hf4 Hf2 83.2(2) . . ?
O18 Hf4 Hf5 32.1(2) . . ?
O18 Hf4 O1 92.9(3) . . ?
O18 Hf4 O4 141.9(3) . . ?
O18 Hf4 O6 145.8(3) . . ?
O18 Hf4 O14 84.0(3) . . ?
O18 Hf4 O20 85.3(3) . . ?
O18 Hf4 O26 69.7(3) . . ?
O18 Hf4 O17 70.3(3) . . ?
O20 Hf4 Hf1 166.2(2) . . ?
O20 Hf4 Hf6 111.6(2) . . ?
O20 Hf4 Hf2 111.5(2) . . ?
O20 Hf4 Hf5 76.4(2) . . ?
O20 Hf4 O26 141.9(3) . . ?
O20 Hf4 O17 74.7(3) . . ?
O26 Hf4 Hf1 37.94(19) . . ?
O26 Hf4 Hf6 38.1(2) . . ?
O26 Hf4 Hf2 94.13(19) . . ?
O26 Hf4 Hf5 94.31(19) . . ?
O17 Hf4 Hf1 94.34(19) . . ?
O17 Hf4 Hf6 94.7(2) . . ?
O17 Hf4 Hf2 38.11(19) . . ?
O17 Hf4 Hf5 38.3(2) . . ?
O17 Hf4 O26 119.7(3) . . ?
Hf1 Hf6 Hf3 59.768(17) . . ?
Hf4 Hf6 Hf1 60.234(17) . . ?
Hf4 Hf6 Hf3 90.160(19) . . ?
Hf4 Hf6 Hf5 60.068(17) . . ?
Hf5 Hf6 Hf1 89.95(2) . . ?
Hf5 Hf6 Hf3 60.055(16) . . ?
O12 Hf6 Hf1 31.9(2) . . ?
O12 Hf6 Hf4 83.1(2) . . ?
O12 Hf6 Hf3 31.5(2) . . ?
O12 Hf6 Hf5 82.6(2) . . ?
O12 Hf6 O16 141.6(3) . . ?
O12 Hf6 O26 69.7(3) . . ?
O12 Hf6 O30 86.2(3) . . ?
O12 Hf6 O19 69.6(3) . . ?
O12 Hf6 O25 83.4(3) . . ?
O12 Hf6 O13 145.9(3) . . ?
O16 Hf6 Hf1 110.7(2) . . ?
O16 Hf6 Hf4 77.4(2) . . ?
O16 Hf6 Hf3 167.3(2) . . ?
O16 Hf6 Hf5 114.2(2) . . ?
O16 Hf6 O26 74.4(3) . . ?
O16 Hf6 O30 116.7(3) . . ?
O16 Hf6 O19 143.9(3) . . ?
O16 Hf6 O25 75.3(3) . . ?
O16 Hf6 O13 72.3(3) . . ?
O18 Hf6 Hf1 83.2(2) . . ?
O18 Hf6 Hf4 31.7(2) . . ?
O18 Hf6 Hf3 83.4(2) . . ?
O18 Hf6 Hf5 32.2(2) . . ?
O18 Hf6 O12 93.3(3) . . ?
O18 Hf6 O16 87.2(3) . . ?
O18 Hf6 O26 70.3(3) . . ?
O18 Hf6 O30 140.4(3) . . ?
O18 Hf6 O19 69.7(3) . . ?
O18 Hf6 O25 145.9(3) . . ?
O18 Hf6 O13 82.9(3) . . ?
O26 Hf6 Hf1 37.92(19) . . ?
O26 Hf6 Hf4 38.65(18) . . ?
O26 Hf6 Hf3 94.31(19) . . ?
O26 Hf6 Hf5 94.91(18) . . ?
O26 Hf6 O19 119.7(3) . . ?
O30 Hf6 Hf1 113.2(3) . . ?
O30 Hf6 Hf4 165.6(2) . . ?
O30 Hf6 Hf3 75.8(2) . . ?
O30 Hf6 Hf5 109.1(2) . . ?
O30 Hf6 O26 143.6(3) . . ?
O30 Hf6 O19 73.1(3) . . ?
O30 Hf6 O25 73.5(3) . . ?
O30 Hf6 O13 76.1(4) . . ?
O19 Hf6 Hf1 94.2(2) . . ?
O19 Hf6 Hf4 94.1(2) . . ?
O19 Hf6 Hf3 38.3(2) . . ?
O19 Hf6 Hf5 37.58(19) . . ?
O25 Hf6 Hf1 76.3(2) . . ?
O25 Hf6 Hf4 114.5(2) . . ?
O25 Hf6 Hf3 108.3(2) . . ?
O25 Hf6 Hf5 165.6(2) . . ?
O25 Hf6 O26 76.8(3) . . ?
O25 Hf6 O19 138.0(3) . . ?
O13 Hf6 Hf1 165.5(2) . . ?
O13 Hf6 Hf4 108.1(3) . . ?
O13 Hf6 Hf3 114.8(2) . . ?
O13 Hf6 Hf5 76.2(2) . . ?
O13 Hf6 O26 137.8(3) . . ?
O13 Hf6 O19 77.4(3) . . ?
O13 Hf6 O25 117.8(3) . . ?
Hf1 Hf3 Hf6 59.994(17) . . ?
Hf1 Hf3 Hf2 59.906(17) . . ?
Hf1 Hf3 Hf5 89.889(19) . . ?
Hf2 Hf3 Hf6 89.679(19) . . ?
Hf2 Hf3 Hf5 59.876(17) . . ?
Hf5 Hf3 Hf6 59.727(17) . . ?
O10 Hf3 Hf1 76.3(2) . . ?
O10 Hf3 Hf6 111.2(2) . . ?
O10 Hf3 Hf2 112.2(2) . . ?
O10 Hf3 Hf5 166.2(2) . . ?
O10 Hf3 O19 141.4(3) . . ?
O10 Hf3 O5 75.4(3) . . ?
O12 Hf3 Hf1 32.1(2) . . ?
O12 Hf3 Hf6 31.5(2) . . ?
O12 Hf3 Hf2 82.7(2) . . ?
O12 Hf3 Hf5 82.4(2) . . ?
O12 Hf3 O10 85.5(3) . . ?
O12 Hf3 O2 143.7(3) . . ?
O12 Hf3 O9 84.2(3) . . ?
O12 Hf3 O19 69.4(3) . . ?
O12 Hf3 O5 70.0(3) . . ?
O12 Hf3 O11 141.8(3) . . ?
O22 Hf3 Hf1 83.2(2) . . ?
O22 Hf3 Hf6 82.5(2) . . ?
O22 Hf3 Hf2 32.3(2) . . ?
O22 Hf3 Hf5 31.4(2) . . ?
O22 Hf3 O10 143.8(3) . . ?
O22 Hf3 O12 92.8(3) . . ?
O22 Hf3 O2 86.4(3) . . ?
O22 Hf3 O9 142.1(3) . . ?
O22 Hf3 O19 68.7(3) . . ?
O22 Hf3 O5 70.1(3) . . ?
O22 Hf3 O11 85.7(3) . . ?
O2 Hf3 Hf1 112.3(3) . . ?
O2 Hf3 Hf6 167.2(2) . . ?
O2 Hf3 Hf2 77.5(2) . . ?
O2 Hf3 Hf5 112.2(2) . . ?
O2 Hf3 O10 74.6(3) . . ?
O2 Hf3 O9 117.4(3) . . ?
O2 Hf3 O19 141.3(3) . . ?
O2 Hf3 O5 75.8(3) . . ?
O2 Hf3 O11 74.4(4) . . ?
O9 Hf3 Hf1 110.5(2) . . ?
O9 Hf3 Hf6 75.4(2) . . ?
O9 Hf3 Hf2 165.1(2) . . ?
O9 Hf3 Hf5 111.3(2) . . ?
O9 Hf3 O10 73.7(3) . . ?
O9 Hf3 O19 75.0(3) . . ?
O9 Hf3 O5 141.0(3) . . ?
O19 Hf3 Hf1 94.30(19) . . ?
O19 Hf3 Hf6 38.10(19) . . ?
O19 Hf3 Hf2 93.7(2) . . ?
O19 Hf3 Hf5 37.39(19) . . ?
O5 Hf3 Hf1 38.0(2) . . ?
O5 Hf3 Hf6 94.3(2) . . ?
O5 Hf3 Hf2 37.93(19) . . ?
O5 Hf3 Hf5 94.22(19) . . ?
O5 Hf3 O19 119.2(3) . . ?
O11 Hf3 Hf1 166.5(2) . . ?
O11 Hf3 Hf6 111.0(2) . . ?
O11 Hf3 Hf2 112.4(2) . . ?
O11 Hf3 Hf5 76.7(2) . . ?
O11 Hf3 O10 117.1(3) . . ?
O11 Hf3 O9 74.4(3) . . ?
O11 Hf3 O19 74.5(3) . . ?
O11 Hf3 O5 142.4(3) . . ?
Hf1 Hf2 Hf4 60.250(16) . . ?
Hf1 Hf2 Hf3 59.955(16) . . ?
Hf1 Hf2 Hf5 90.06(2) . . ?
Hf3 Hf2 Hf4 90.194(19) . . ?
Hf5 Hf2 Hf4 59.965(17) . . ?
Hf5 Hf2 Hf3 60.124(18) . . ?
O1 Hf2 Hf1 32.03(19) . . ?
O1 Hf2 Hf4 31.7(2) . . ?
O1 Hf2 Hf3 82.7(2) . . ?
O1 Hf2 Hf5 82.5(2) . . ?
O1 Hf2 O22 92.7(3) . . ?
O1 Hf2 O32 141.4(3) . . ?
O1 Hf2 O17 69.5(3) . . ?
O1 Hf2 O5 69.9(3) . . ?
O1 Hf2 O27 87.7(3) . . ?
O1 Hf2 O29 83.9(3) . . ?
O1 Hf2 O15 144.9(3) . . ?
O22 Hf2 Hf1 82.8(2) . . ?
O22 Hf2 Hf4 83.1(2) . . ?
O22 Hf2 Hf3 31.8(2) . . ?
O22 Hf2 Hf5 32.1(2) . . ?
O22 Hf2 O32 87.3(3) . . ?
O22 Hf2 O17 70.3(3) . . ?
O22 Hf2 O5 69.9(3) . . ?
O22 Hf2 O27 141.3(3) . . ?
O22 Hf2 O29 145.2(3) . . ?
O22 Hf2 O15 82.7(3) . . ?
O32 Hf2 Hf1 167.2(2) . . ?
O32 Hf2 Hf4 110.6(2) . . ?
O32 Hf2 Hf3 113.7(2) . . ?
O32 Hf2 Hf5 77.3(2) . . ?
O32 Hf2 O17 74.3(3) . . ?
O32 Hf2 O5 143.7(3) . . ?
O32 Hf2 O29 74.8(3) . . ?
O32 Hf2 O15 73.5(3) . . ?
O17 Hf2 Hf1 94.69(18) . . ?
O17 Hf2 Hf4 37.97(18) . . ?
O17 Hf2 Hf3 94.9(2) . . ?
O17 Hf2 Hf5 38.3(2) . . ?
O5 Hf2 Hf1 38.0(2) . . ?
O5 Hf2 Hf4 94.7(2) . . ?
O5 Hf2 Hf3 38.2(2) . . ?
O5 Hf2 Hf5 94.7(2) . . ?
O5 Hf2 O17 120.2(3) . . ?
O27 Hf2 Hf1 77.2(2) . . ?
O27 Hf2 Hf4 113.8(3) . . ?
O27 Hf2 Hf3 110.5(2) . . ?
O27 Hf2 Hf5 167.1(2) . . ?
O27 Hf2 O32 115.5(3) . . ?
O27 Hf2 O17 143.5(3) . . ?
O27 Hf2 O5 74.1(3) . . ?
O27 Hf2 O29 73.3(3) . . ?
O27 Hf2 O15 75.4(4) . . ?
O29 Hf2 Hf1 109.3(2) . . ?
O29 Hf2 Hf4 76.0(2) . . ?
O29 Hf2 Hf3 165.8(2) . . ?
O29 Hf2 Hf5 113.5(2) . . ?
O29 Hf2 O17 76.2(3) . . ?
O29 Hf2 O5 138.6(3) . . ?
O15 Hf2 Hf1 113.1(2) . . ?
O15 Hf2 Hf4 165.0(2) . . ?
O15 Hf2 Hf3 75.1(2) . . ?
O15 Hf2 Hf5 108.5(3) . . ?
O15 Hf2 O17 138.4(3) . . ?
O15 Hf2 O5 75.9(3) . . ?
O15 Hf2 O29 118.9(3) . . ?
Hf4 Hf5 Hf3 90.190(19) . . ?
Hf6 Hf5 Hf4 59.958(16) . . ?
Hf6 Hf5 Hf3 60.218(17) . . ?
Hf6 Hf5 Hf2 90.04(2) . . ?
Hf2 Hf5 Hf4 60.083(18) . . ?
Hf2 Hf5 Hf3 60.000(17) . . ?
O18 Hf5 Hf4 31.8(2) . . ?
O18 Hf5 Hf6 32.0(2) . . ?
O18 Hf5 Hf3 83.4(2) . . ?
O18 Hf5 Hf2 83.1(2) . . ?
O18 Hf5 O17 69.8(3) . . ?
O18 Hf5 O19 70.1(3) . . ?
O18 Hf5 O21 84.6(3) . . ?
O18 Hf5 O3 143.0(3) . . ?
O18 Hf5 O7 142.7(3) . . ?
O18 Hf5 O31 86.0(3) . . ?
O22 Hf5 Hf4 83.5(2) . . ?
O22 Hf5 Hf6 82.9(2) . . ?
O22 Hf5 Hf3 31.3(2) . . ?
O22 Hf5 Hf2 32.5(2) . . ?
O22 Hf5 O18 93.6(3) . . ?
O22 Hf5 O17 70.6(3) . . ?
O22 Hf5 O19 69.4(3) . . ?
O22 Hf5 O21 144.7(3) . . ?
O22 Hf5 O3 84.1(3) . . ?
O22 Hf5 O7 85.2(3) . . ?
O22 Hf5 O31 142.9(4) . . ?
O17 Hf5 Hf4 38.07(18) . . ?
O17 Hf5 Hf6 94.49(18) . . ?
O17 Hf5 Hf3 94.69(19) . . ?
O17 Hf5 Hf2 38.26(18) . . ?
O19 Hf5 Hf4 94.6(2) . . ?
O19 Hf5 Hf6 38.22(19) . . ?
O19 Hf5 Hf3 38.2(2) . . ?
O19 Hf5 Hf2 94.5(2) . . ?
O19 Hf5 O17 120.0(3) . . ?
O21 Hf5 Hf4 110.2(2) . . ?
O21 Hf5 Hf6 77.1(2) . . ?
O21 Hf5 Hf3 114.0(3) . . ?
O21 Hf5 Hf2 166.9(2) . . ?
O21 Hf5 O17 139.1(3) . . ?
O21 Hf5 O19 77.0(3) . . ?
O3 Hf5 Hf4 165.9(2) . . ?
O3 Hf5 Hf6 111.7(2) . . ?
O3 Hf5 Hf3 75.7(2) . . ?
O3 Hf5 Hf2 110.9(2) . . ?
O3 Hf5 O17 141.1(3) . . ?
O3 Hf5 O19 74.7(3) . . ?
O3 Hf5 O21 76.8(4) . . ?
O3 Hf5 O7 74.1(4) . . ?
O3 Hf5 O31 117.3(3) . . ?
O7 Hf5 Hf4 111.5(3) . . ?
O7 Hf5 Hf6 166.0(2) . . ?
O7 Hf5 Hf3 111.1(2) . . ?
O7 Hf5 Hf2 76.0(2) . . ?
O7 Hf5 O17 74.7(3) . . ?
O7 Hf5 O19 141.3(3) . . ?
O7 Hf5 O21 116.8(3) . . ?
O7 Hf5 O31 73.6(4) . . ?
O31 Hf5 Hf4 76.8(2) . . ?
O31 Hf5 Hf6 112.5(2) . . ?
O31 Hf5 Hf3 167.0(2) . . ?
O31 Hf5 Hf2 111.3(3) . . ?
O31 Hf5 O17 74.5(3) . . ?
O31 Hf5 O19 142.5(3) . . ?
O31 Hf5 O21 72.3(4) . . ?
O8 P74 H74 106.5 . . ?
O8 P74 O10 116.3(5) . . ?
O8 P74 C48 110.5(6) . . ?
O10 P74 H74 107.4 . . ?
O10 P74 C48 109.0(5) . . ?
C48 P74 H74 106.6 . . ?
O14 P77 H77 107.1 . . ?
O14 P77 O16 116.0(5) . . ?
O14 P77 C14 109.2(5) . . ?
O16 P77 H77 107.1 . . ?
O16 P77 C14 109.5(5) . . ?
C14 P77 H77 107.6 . . ?
O30 P79 H79 107.6 . . ?
O30 P79 O9 114.0(5) . . ?
O30 P79 C64 108.5(5) . . ?
O9 P79 H79 107.3 . . ?
O9 P79 C64 111.0(5) . . ?
C64 P79 H79 108.2 . . ?
O2 P81 H81 106.7 . . ?
O2 P81 C26 110.7(5) . . ?
O15 P81 H81 106.8 . . ?
O15 P81 O2 115.8(5) . . ?
O15 P81 C26 109.7(6) . . ?
C26 P81 H81 106.7 . . ?
O24 P83 H83 107.1 . . ?
O24 P83 C34 110.1(7) . . ?
O25 P83 H83 106.8 . . ?
O25 P83 O24 116.5(5) . . ?
O25 P83 C34 110.4(6) . . ?
C34 P83 H83 105.3 . . ?
O6 P85 H85 107.5 . . ?
O6 P85 C39 109.1(5) . . ?
O29 P85 H85 108.1 . . ?
O29 P85 O6 117.2(5) . . ?
O29 P85 C39 107.9(5) . . ?
C39 P85 H85 106.6 . . ?
O4 P76 H76 106.8 . . ?
O4 P76 O28 115.8(5) . . ?
O4 P76 C50 109.3(5) . . ?
O28 P76 H76 107.8 . . ?
O28 P76 C50 108.9(5) . . ?
C50 P76 H76 108.0 . . ?
O11 P80 H80 106.5 . . ?
O11 P80 C1 109.4(6) . . ?
O3 P80 H80 107.0 . . ?
O3 P80 O11 115.6(5) . . ?
O3 P80 C1 110.8(6) . . ?
C1 P80 H80 107.1 . . ?
O21 P75 H75 106.6 . . ?
O21 P75 C65 109.8(8) . . ?
O13 P75 H75 106.8 . . ?
O13 P75 O21 117.3(6) . . ?
O13 P75 C65 109.3(8) . . ?
C65 P75 H75 106.5 . . ?
O23 P82 H82 108.6 . . ?
O23 P82 C62 107.9(6) . . ?
O27 P82 H82 108.4 . . ?
O27 P82 O23 116.3(5) . . ?
O27 P82 C62 108.6(7) . . ?
C62 P82 H82 106.6 . . ?
O32 P78 H78 106.7 . . ?
O32 P78 C68 110.5(6) . . ?
O7 P78 H78 106.9 . . ?
O7 P78 O32 115.3(5) . . ?
O7 P78 C68 109.8(6) . . ?
C68 P78 H78 107.3 . . ?
O20 P84 H84 106.8 . . ?
O20 P84 O31 116.4(5) . . ?
O20 P84 C25 108.2(9) . . ?
O31 P84 H84 106.9 . . ?
O31 P84 C25 110.6(8) . . ?
C25 P84 H84 107.5 . . ?
Hf1 O1 Hf2 115.9(3) . . ?
Hf4 O1 Hf1 117.2(3) . . ?
Hf4 O1 Hf2 116.5(3) . . ?
P76 O4 Hf4 127.6(5) . . ?
P85 O6 Hf4 132.4(5) . . ?
P74 O8 Hf1 131.5(5) . . ?
P74 O10 Hf3 132.9(5) . . ?
Hf6 O12 Hf1 116.3(3) . . ?
Hf3 O12 Hf1 115.9(3) . . ?
Hf3 O12 Hf6 117.0(3) . . ?
P77 O14 Hf4 132.0(5) . . ?
P77 O16 Hf6 128.8(5) . . ?
Hf4 O18 Hf6 116.5(3) . . ?
Hf4 O18 Hf5 116.0(3) . . ?
Hf6 O18 Hf5 115.8(3) . . ?
P84 O20 Hf4 128.7(5) . . ?
Hf3 O22 Hf2 115.9(4) . . ?
Hf3 O22 Hf5 117.3(4) . . ?
Hf5 O22 Hf2 115.4(3) . . ?
P83 O24 Hf1 133.7(5) . . ?
Hf1 O26 Hf4 103.7(3) . . ?
Hf1 O26 H26 114.7 . . ?
Hf4 O26 H26 114.7 . . ?
Hf6 O26 Hf1 104.3(3) . . ?
Hf6 O26 Hf4 103.3(3) . . ?
Hf6 O26 H26 114.7 . . ?
P76 O28 Hf1 127.6(5) . . ?
P79 O30 Hf6 128.8(5) . . ?
P78 O32 Hf2 127.2(5) . . ?
P81 O2 Hf3 133.5(5) . . ?
Hf4 O17 Hf2 103.9(3) . . ?
Hf4 O17 Hf5 103.7(3) . . ?
Hf4 O17 H17 114.8 . . ?
Hf2 O17 Hf5 103.4(3) . . ?
Hf2 O17 H17 114.8 . . ?
Hf5 O17 H17 114.8 . . ?
P79 O9 Hf3 131.2(5) . . ?
Hf6 O19 Hf3 103.6(3) . . ?
Hf6 O19 H19 114.4 . . ?
Hf3 O19 H19 114.4 . . ?
Hf5 O19 Hf6 104.2(3) . . ?
Hf5 O19 Hf3 104.4(3) . . ?
Hf5 O19 H19 114.4 . . ?
Hf1 O5 Hf3 103.6(3) . . ?
Hf1 O5 Hf2 104.0(3) . . ?
Hf1 O5 H5 114.6 . . ?
Hf3 O5 H5 114.6 . . ?
Hf2 O5 Hf3 103.9(3) . . ?
Hf2 O5 H5 114.6 . . ?
P75 O21 Hf5 133.7(5) . . ?
P80 O11 Hf3 130.4(5) . . ?
P82 O23 Hf1 134.7(5) . . ?
P80 O3 Hf5 132.6(5) . . ?
P83 O25 Hf6 133.1(5) . . ?
P75 O13 Hf6 134.7(6) . . ?
P82 O27 Hf2 132.9(5) . . ?
P78 O7 Hf5 129.8(5) . . ?
P85 O29 Hf2 134.2(5) . . ?
P81 O15 Hf2 137.4(5) . . ?
P84 O31 Hf5 128.7(5) . . ?
C4 C1 P80 117.0(8) . . ?
C4 C1 C12 120.0 . . ?
C12 C1 P80 122.9(8) . . ?
C1 C4 H4 120.0 . . ?
C6 C4 C1 120.0 . . ?
C6 C4 H4 120.0 . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 H8 120.0 . . ?
C6 C8 C10 120.0 . . ?
C10 C8 H8 120.0 . . ?
C8 C10 H10 120.0 . . ?
C12 C10 C8 120.0 . . ?
C12 C10 H10 120.0 . . ?
C1 C12 H12 120.0 . . ?
C10 C12 C1 120.0 . . ?
C10 C12 H12 120.0 . . ?
C16 C14 P77 119.2(6) . . ?
C16 C14 C24 120.0 . . ?
C24 C14 P77 120.7(6) . . ?
C14 C16 H16 120.0 . . ?
C14 C16 C18 120.0 . . ?
C18 C16 H16 120.0 . . ?
C16 C18 H18 120.0 . . ?
C20 C18 C16 120.0 . . ?
C20 C18 H18 120.0 . . ?
C18 C20 H20 120.0 . . ?
C22 C20 C18 120.0 . . ?
C22 C20 H20 120.0 . . ?
C20 C22 H22 120.0 . . ?
C20 C22 C24 120.0 . . ?
C24 C22 H22 120.0 . . ?
C14 C24 H24 120.0 . . ?
C22 C24 C14 120.0 . . ?
C22 C24 H24 120.0 . . ?
C66 C26 P81 118.0(6) . . ?
C66 C26 C28 120.0 . . ?
C28 C26 P81 121.8(6) . . ?
C26 C66 H66 120.0 . . ?
C35 C66 C26 120.0 . . ?
C35 C66 H66 120.0 . . ?
C66 C35 H35 120.0 . . ?
C66 C35 C47 120.0 . . ?
C47 C35 H35 120.0 . . ?
C35 C47 H47 120.0 . . ?
C32 C47 C35 120.0 . . ?
C32 C47 H47 120.0 . . ?
C47 C32 H32 120.0 . . ?
C47 C32 C28 120.0 . . ?
C28 C32 H32 120.0 . . ?
C26 C28 H28 120.0 . . ?
C32 C28 C26 120.0 . . ?
C32 C28 H28 120.0 . . ?
C62 C30 H30 119.2 . . ?
C3 C30 H30 119.2 . . ?
C3 C30 C62 122(2) . . ?
C36 C34 P83 122.5(9) . . ?
C36 C34 C44 120.0 . . ?
C44 C34 P83 117.5(9) . . ?
C34 C36 H36 120.0 . . ?
C38 C36 C34 120.0 . . ?
C38 C36 H36 120.0 . . ?
C36 C38 H38 120.0 . . ?
C40 C38 C36 120.0 . . ?
C40 C38 H38 120.0 . . ?
C38 C40 H40 120.0 . . ?
C38 C40 C42 120.0 . . ?
C42 C40 H40 120.0 . . ?
C40 C42 H42 120.0 . . ?
C40 C42 C44 120.0 . . ?
C44 C42 H42 120.0 . . ?
C34 C44 H44 120.0 . . ?
C42 C44 C34 120.0 . . ?
C42 C44 H44 120.0 . . ?
C63 C46 H46 121.0 . . ?
C63 C46 C2 118(2) . . ?
C2 C46 H46 121.0 . . ?
C49 C48 P74 120.3(6) . . ?
C49 C48 C61 120.0 . . ?
C61 C48 P74 119.6(6) . . ?
C48 C49 H49 120.0 . . ?
C7 C49 C48 120.0 . . ?
C7 C49 H49 120.0 . . ?
C49 C7 H7 120.0 . . ?
C49 C7 C45 120.0 . . ?
C45 C7 H7 120.0 . . ?
C7 C45 H45 120.0 . . ?
C7 C45 C67 120.0 . . ?
C67 C45 H45 120.0 . . ?
C45 C67 H67 120.0 . . ?
C61 C67 C45 120.0 . . ?
C61 C67 H67 120.0 . . ?
C48 C61 H61 120.0 . . ?
C67 C61 C48 120.0 . . ?
C67 C61 H61 120.0 . . ?
C52 C50 P76 118.6(6) . . ?
C52 C50 C60 120.0 . . ?
C60 C50 P76 121.3(6) . . ?
C50 C52 H52 120.0 . . ?
C54 C52 C50 120.0 . . ?
C54 C52 H52 120.0 . . ?
C52 C54 H54 120.0 . . ?
C56 C54 C52 120.0 . . ?
C56 C54 H54 120.0 . . ?
C54 C56 H56 120.0 . . ?
C54 C56 C58 120.0 . . ?
C58 C56 H56 120.0 . . ?
C56 C58 H58 120.0 . . ?
C60 C58 C56 120.0 . . ?
C60 C58 H58 120.0 . . ?
C50 C60 H60 120.0 . . ?
C58 C60 C50 120.0 . . ?
C58 C60 H60 120.0 . . ?
C30 C62 P82 119.1(13) . . ?
C57 C62 P82 121.3(16) . . ?
C57 C62 C30 119.3(18) . . ?
C70 C68 P78 120.4(8) . . ?
C70 C68 C19 120.0 . . ?
C19 C68 P78 119.6(8) . . ?
C68 C70 H70 120.0 . . ?
C72 C70 C68 120.0 . . ?
C72 C70 H70 120.0 . . ?
C70 C72 H72 120.0 . . ?
C73 C72 C70 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C37 120.0 . . ?
C37 C73 H73 120.0 . . ?
C73 C37 H37 120.0 . . ?
C73 C37 C19 120.0 . . ?
C19 C37 H37 120.0 . . ?
C68 C19 H19A 120.0 . . ?
C37 C19 C68 120.0 . . ?
C37 C19 H19A 120.0 . . ?
C5 C39 P85 119.2(6) . . ?
C5 C39 C11 120.0 . . ?
C11 C39 P85 120.7(6) . . ?
C39 C5 H5A 120.0 . . ?
C41 C5 C39 120.0 . . ?
C41 C5 H5A 120.0 . . ?
C5 C41 H41 120.0 . . ?
C5 C41 C21 120.0 . . ?
C21 C41 H41 120.0 . . ?
C41 C21 H21 120.0 . . ?
C41 C21 C43 120.0 . . ?
C43 C21 H21 120.0 . . ?
C21 C43 H43 120.0 . . ?
C11 C43 C21 120.0 . . ?
C11 C43 H43 120.0 . . ?
C39 C11 H11 120.0 . . ?
C43 C11 C39 120.0 . . ?
C43 C11 H11 120.0 . . ?
C30 C3 H3 118.9 . . ?
C30 C3 C69 122(2) . . ?
C69 C3 H3 118.9 . . ?
C51 C25 P84 121.4(11) . . ?
C51 C25 C55 120.0 . . ?
C55 C25 P84 118.6(11) . . ?
C25 C51 H51 120.0 . . ?
C25 C51 C13 120.0 . . ?
C13 C51 H51 120.0 . . ?
C51 C13 H13 120.0 . . ?
C53 C13 C51 120.0 . . ?
C53 C13 H13 120.0 . . ?
C13 C53 H53 120.0 . . ?
C13 C53 C27 120.0 . . ?
C27 C53 H53 120.0 . . ?
C53 C27 H27 120.0 . . ?
C55 C27 C53 120.0 . . ?
C55 C27 H27 120.0 . . ?
C25 C55 H55 120.0 . . ?
C27 C55 C25 120.0 . . ?
C27 C55 H55 120.0 . . ?
C62 C57 H57 120.2 . . ?
C62 C57 C17 120(2) . . ?
C17 C57 H57 120.2 . . ?
C31 C15 H15 120.0 . . ?
C31 C15 C29 120.0 . . ?
C29 C15 H15 120.0 . . ?
C15 C31 H31 120.0 . . ?
C64 C31 C15 120.0 . . ?
C64 C31 H31 120.0 . . ?
C31 C64 P79 119.8(6) . . ?
C31 C64 C59 120.0 . . ?
C59 C64 P79 120.2(6) . . ?
C64 C59 H59 120.0 . . ?
C64 C59 C23 120.0 . . ?
C23 C59 H59 120.0 . . ?
C59 C23 H23 120.0 . . ?
C59 C23 C29 120.0 . . ?
C29 C23 H23 120.0 . . ?
C15 C29 H29 120.0 . . ?
C23 C29 C15 120.0 . . ?
C23 C29 H29 120.0 . . ?
C46 C63 H63 118.3 . . ?
C71 C63 C46 123(3) . . ?
C71 C63 H63 118.3 . . ?
C46 C2 H2 120.9 . . ?
C65 C2 C46 118(2) . . ?
C65 C2 H2 120.9 . . ?
C2 C65 P75 121.0(17) . . ?
C2 C65 C33 119(2) . . ?
C33 C65 P75 119.7(16) . . ?
C65 C33 H33 119.5 . . ?
C71 C33 C65 121(2) . . ?
C71 C33 H33 119.5 . . ?
C57 C17 H17A 120.4 . . ?
C57 C17 C69 119(2) . . ?
C69 C17 H17A 120.4 . . ?
C3 C69 C17 117(2) . . ?
C3 C69 H69 121.6 . . ?
C17 C69 H69 121.6 . . ?
C63 C71 C33 119(3) . . ?
C63 C71 H71 120.6 . . ?
C33 C71 H71 120.6 . . ?
Cl1 C9 Cl2 107(3) . . ?
Cl1 C9 H9A 110.3 . . ?
Cl1 C9 H9B 110.3 . . ?
Cl2 C9 H9A 110.3 . . ?
Cl2 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
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 Hf4 3.5734(8) . ?
Hf1 Hf6 3.5655(9) . ?
Hf1 Hf3 3.5574(8) . ?
Hf1 Hf2 3.5556(8) . ?
Hf1 O1 2.096(7) . ?
Hf1 O8 2.205(8) . ?
Hf1 O12 2.102(8) . ?
Hf1 O24 2.182(8) . ?
Hf1 O26 2.262(8) . ?
Hf1 O28 2.176(7) . ?
Hf1 O5 2.256(8) . ?
Hf1 O23 2.192(8) . ?
Hf4 Hf6 3.5560(8) . ?
Hf4 Hf2 3.5642(8) . ?
Hf4 Hf5 3.5600(9) . ?
Hf4 O1 2.091(7) . ?
Hf4 O4 2.198(8) . ?
Hf4 O6 2.182(8) . ?
Hf4 O14 2.190(8) . ?
Hf4 O18 2.090(8) . ?
Hf4 O20 2.215(8) . ?
Hf4 O26 2.282(7) . ?
Hf4 O17 2.259(7) . ?
Hf6 Hf3 3.5743(8) . ?
Hf6 Hf5 3.5566(8) . ?
Hf6 O12 2.096(7) . ?
Hf6 O16 2.171(8) . ?
Hf6 O18 2.092(7) . ?
Hf6 O26 2.254(8) . ?
Hf6 O30 2.183(8) . ?
Hf6 O19 2.270(7) . ?
Hf6 O25 2.197(8) . ?
Hf6 O13 2.196(9) . ?
Hf3 Hf2 3.5640(9) . ?
Hf3 Hf5 3.5684(8) . ?
Hf3 O10 2.189(8) . ?
Hf3 O12 2.095(7) . ?
Hf3 O22 2.087(7) . ?
Hf3 O2 2.180(9) . ?
Hf3 O9 2.184(8) . ?
Hf3 O19 2.277(8) . ?
Hf3 O5 2.270(8) . ?
Hf3 O11 2.184(8) . ?
Hf2 Hf5 3.5595(9) . ?
Hf2 O1 2.100(7) . ?
Hf2 O22 2.118(8) . ?
Hf2 O32 2.176(8) . ?
Hf2 O17 2.266(7) . ?
Hf2 O5 2.257(7) . ?
Hf2 O27 2.158(9) . ?
Hf2 O29 2.197(9) . ?
Hf2 O15 2.184(9) . ?
Hf5 O18 2.107(7) . ?
Hf5 O22 2.093(8) . ?
Hf5 O17 2.269(8) . ?
Hf5 O19 2.237(8) . ?
Hf5 O21 2.189(9) . ?
Hf5 O3 2.181(9) . ?
Hf5 O7 2.187(8) . ?
Hf5 O31 2.188(8) . ?
P74 H74 0.9802 . ?
P74 O8 1.473(9) . ?
P74 O10 1.506(9) . ?
P74 C48 1.796(8) . ?
P77 H77 0.9801 . ?
P77 O14 1.499(9) . ?
P77 O16 1.510(9) . ?
P77 C14 1.764(8) . ?
P79 H79 0.9801 . ?
P79 O30 1.485(10) . ?
P79 O9 1.486(9) . ?
P79 C64 1.781(9) . ?
P81 H81 0.9796 . ?
P81 O2 1.502(10) . ?
P81 O15 1.490(10) . ?
P81 C26 1.763(9) . ?
P83 H83 0.9801 . ?
P83 O24 1.490(10) . ?
P83 O25 1.484(10) . ?
P83 C34 1.755(10) . ?
P85 H85 0.9800 . ?
P85 O6 1.508(9) . ?
P85 O29 1.492(9) . ?
P85 C39 1.796(8) . ?
P76 H76 0.9800 . ?
P76 O4 1.486(9) . ?
P76 O28 1.511(8) . ?
P76 C50 1.753(8) . ?
P80 H80 0.9799 . ?
P80 O11 1.496(9) . ?
P80 O3 1.490(9) . ?
P80 C1 1.766(10) . ?
P75 H75 0.9804 . ?
P75 O21 1.499(10) . ?
P75 O13 1.484(10) . ?
P75 C65 1.79(2) . ?
P82 H82 0.9798 . ?
P82 O23 1.499(9) . ?
P82 O27 1.487(10) . ?
P82 C62 1.815(17) . ?
P78 H78 0.9801 . ?
P78 O32 1.515(10) . ?
P78 O7 1.508(10) . ?
P78 C68 1.779(9) . ?
P84 H84 0.9800 . ?
P84 O20 1.491(9) . ?
P84 O31 1.497(9) . ?
P84 C25 1.788(11) . ?
O26 H26 1.0000 . ?
O17 H17 1.0000 . ?
O19 H19 1.0000 . ?
O5 H5 1.0000 . ?
C1 C4 1.3900 . ?
C1 C12 1.3900 . ?
C4 H4 0.9500 . ?
C4 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C12 1.3900 . ?
C12 H12 0.9500 . ?
C14 C16 1.3900 . ?
C14 C24 1.3900 . ?
C16 H16 0.9500 . ?
C16 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C24 1.3900 . ?
C24 H24 0.9500 . ?
C26 C66 1.3900 . ?
C26 C28 1.3900 . ?
C66 H66 0.9500 . ?
C66 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C28 1.3900 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C62 1.47(3) . ?
C30 C3 1.33(3) . ?
C34 C36 1.3900 . ?
C34 C44 1.3900 . ?
C36 H36 0.9500 . ?
C36 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C44 1.3900 . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C46 C63 1.36(3) . ?
C46 C2 1.43(3) . ?
C48 C49 1.3900 . ?
C48 C61 1.3900 . ?
C49 H49 0.9500 . ?
C49 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C61 1.3900 . ?
C61 H61 0.9500 . ?
C50 C52 1.3900 . ?
C50 C60 1.3900 . ?
C52 H52 0.9500 . ?
C52 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C60 1.3900 . ?
C60 H60 0.9500 . ?
C62 C57 1.35(2) . ?
C68 C70 1.3900 . ?
C68 C19 1.3900 . ?
C70 H70 0.9500 . ?
C70 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C19 1.3900 . ?
C19 H19A 0.9500 . ?
C39 C5 1.3900 . ?
C39 C11 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C11 1.3900 . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C69 1.36(3) . ?
C25 C51 1.3900 . ?
C25 C55 1.3900 . ?
C51 H51 0.9500 . ?
C51 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C55 1.3900 . ?
C55 H55 0.9500 . ?
C57 H57 0.9500 . ?
C57 C17 1.40(3) . ?
C15 H15 0.9500 . ?
C15 C31 1.3900 . ?
C15 C29 1.3900 . ?
C31 H31 0.9500 . ?
C31 C64 1.3900 . ?
C64 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C29 1.3900 . ?
C29 H29 0.9500 . ?
C63 H63 0.9500 . ?
C63 C71 1.34(3) . ?
C2 H2 0.9500 . ?
C2 C65 1.39(2) . ?
C65 C33 1.40(3) . ?
C33 H33 0.9500 . ?
C33 C71 1.37(3) . ?
C17 H17A 0.9500 . ?
C17 C69 1.53(3) . ?
C69 H69 0.9500 . ?
C71 H71 0.9500 . ?
Cl1 C9 1.63(4) . ?
Cl2 C9 1.64(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
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
P74 C48 C49 C7 178.2(9) . . . . ?
P74 C48 C61 C67 -178.2(9) . . . . ?
P77 C14 C16 C18 -176.6(9) . . . . ?
P77 C14 C24 C22 176.6(10) . . . . ?
P79 C64 C59 C23 -179.0(8) . . . . ?
P81 C26 C66 C35 -175.6(8) . . . . ?
P81 C26 C28 C32 175.4(9) . . . . ?
P83 C34 C36 C38 -179.7(11) . . . . ?
P83 C34 C44 C42 179.7(11) . . . . ?
P85 C39 C5 C41 -178.3(11) . . . . ?
P85 C39 C11 C43 178.3(11) . . . . ?
P76 C50 C52 C54 178.5(9) . . . . ?
P76 C50 C60 C58 -178.5(10) . . . . ?
P80 C1 C4 C6 -177.2(9) . . . . ?
P80 C1 C12 C10 177.0(10) . . . . ?
P75 C65 C33 C71 174(2) . . . . ?
P82 C62 C57 C17 -178.5(19) . . . . ?
P78 C68 C70 C72 -179.9(11) . . . . ?
P78 C68 C19 C37 179.9(11) . . . . ?
P84 C25 C51 C13 -177(2) . . . . ?
P84 C25 C55 C27 177(2) . . . . ?
O4 P76 O28 Hf1 48.7(8) . . . . ?
O4 P76 C50 C52 -175.4(7) . . . . ?
O4 P76 C50 C60 3.1(9) . . . . ?
O6 P85 O29 Hf2 20.7(10) . . . . ?
O6 P85 C39 C5 33.9(9) . . . . ?
O6 P85 C39 C11 -144.4(8) . . . . ?
O8 P74 O10 Hf3 -27.6(10) . . . . ?
O8 P74 C48 C49 -124.0(7) . . . . ?
O8 P74 C48 C61 54.2(8) . . . . ?
O10 P74 O8 Hf1 32.5(9) . . . . ?
O10 P74 C48 C49 5.0(9) . . . . ?
O10 P74 C48 C61 -176.8(7) . . . . ?
O14 P77 O16 Hf6 -40.2(9) . . . . ?
O14 P77 C14 C16 -172.5(7) . . . . ?
O14 P77 C14 C24 10.9(9) . . . . ?
O16 P77 O14 Hf4 34.6(9) . . . . ?
O16 P77 C14 C16 -44.5(9) . . . . ?
O16 P77 C14 C24 138.9(8) . . . . ?
O20 P84 O31 Hf5 44.0(10) . . . . ?
O20 P84 C25 C51 -58.3(16) . . . . ?
O20 P84 C25 C55 124.5(13) . . . . ?
O24 P83 O25 Hf6 -25.1(10) . . . . ?
O24 P83 C34 C36 -14.9(11) . . . . ?
O24 P83 C34 C44 165.4(8) . . . . ?
O28 P76 O4 Hf4 -47.9(8) . . . . ?
O28 P76 C50 C52 57.3(9) . . . . ?
O28 P76 C50 C60 -124.2(8) . . . . ?
O30 P79 O9 Hf3 42.5(9) . . . . ?
O30 P79 C64 C31 -107.5(8) . . . . ?
O30 P79 C64 C59 71.6(8) . . . . ?
O32 P78 O7 Hf5 -43.6(9) . . . . ?
O32 P78 C68 C70 -139.1(8) . . . . ?
O32 P78 C68 C19 41.0(10) . . . . ?
O2 P81 O15 Hf2 -5.5(12) . . . . ?
O2 P81 C26 C66 -143.4(7) . . . . ?
O2 P81 C26 C28 41.2(9) . . . . ?
O9 P79 O30 Hf6 -48.1(9) . . . . ?
O9 P79 C64 C31 126.6(7) . . . . ?
O9 P79 C64 C59 -54.4(8) . . . . ?
O21 P75 O13 Hf6 -13.3(11) . . . . ?
O21 P75 C65 C2 -4(2) . . . . ?
O21 P75 C65 C33 175.6(19) . . . . ?
O11 P80 O3 Hf5 35.3(10) . . . . ?
O11 P80 C1 C4 -176.1(7) . . . . ?
O11 P80 C1 C12 6.8(9) . . . . ?
O23 P82 O27 Hf2 24.7(10) . . . . ?
O23 P82 C62 C30 29.0(19) . . . . ?
O23 P82 C62 C57 -157.6(17) . . . . ?
O3 P80 O11 Hf3 -36.9(10) . . . . ?
O3 P80 C1 C4 55.3(9) . . . . ?
O3 P80 C1 C12 -121.8(8) . . . . ?
O25 P83 O24 Hf1 24.2(9) . . . . ?
O25 P83 C34 C36 -144.9(9) . . . . ?
O25 P83 C34 C44 35.4(10) . . . . ?
O13 P75 O21 Hf5 9.3(11) . . . . ?
O13 P75 C65 C2 -134.0(18) . . . . ?
O13 P75 C65 C33 46(2) . . . . ?
O27 P82 O23 Hf1 -16.0(10) . . . . ?
O27 P82 C62 C30 -97.9(17) . . . . ?
O27 P82 C62 C57 76(2) . . . . ?
O7 P78 O32 Hf2 46.6(8) . . . . ?
O7 P78 C68 C70 -10.9(10) . . . . ?
O7 P78 C68 C19 169.2(8) . . . . ?
O29 P85 O6 Hf4 -19.6(9) . . . . ?
O29 P85 C39 C5 162.3(8) . . . . ?
O29 P85 C39 C11 -16.0(10) . . . . ?
O15 P81 O2 Hf3 11.2(11) . . . . ?
O15 P81 C26 C66 -14.3(8) . . . . ?
O15 P81 C26 C28 170.2(7) . . . . ?
O31 P84 O20 Hf4 -42.4(9) . . . . ?
O31 P84 C25 C51 173.1(13) . . . . ?
O31 P84 C25 C55 -4.1(17) . . . . ?
C1 P80 O11 Hf3 -162.8(7) . . . . ?
C1 P80 O3 Hf5 160.4(7) . . . . ?
C1 C4 C6 C8 0.0 . . . . ?
C4 C1 C12 C10 0.0 . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C6 C8 C10 C12 0.0 . . . . ?
C8 C10 C12 C1 0.0 . . . . ?
C12 C1 C4 C6 0.0 . . . . ?
C14 P77 O14 Hf4 158.9(6) . . . . ?
C14 P77 O16 Hf6 -164.3(6) . . . . ?
C14 C16 C18 C20 0.0 . . . . ?
C16 C14 C24 C22 0.0 . . . . ?
C16 C18 C20 C22 0.0 . . . . ?
C18 C20 C22 C24 0.0 . . . . ?
C20 C22 C24 C14 0.0 . . . . ?
C24 C14 C16 C18 0.0 . . . . ?
C26 P81 O2 Hf3 136.9(7) . . . . ?
C26 P81 O15 Hf2 -131.7(8) . . . . ?
C26 C66 C35 C47 0.0 . . . . ?
C66 C26 C28 C32 0.0 . . . . ?
C66 C35 C47 C32 0.0 . . . . ?
C35 C47 C32 C28 0.0 . . . . ?
C47 C32 C28 C26 0.0 . . . . ?
C28 C26 C66 C35 0.0 . . . . ?
C30 C62 C57 C17 -5(3) . . . . ?
C30 C3 C69 C17 0(5) . . . . ?
C34 P83 O24 Hf1 -102.5(8) . . . . ?
C34 P83 O25 Hf6 101.4(9) . . . . ?
C34 C36 C38 C40 0.0 . . . . ?
C36 C34 C44 C42 0.0 . . . . ?
C36 C38 C40 C42 0.0 . . . . ?
C38 C40 C42 C44 0.0 . . . . ?
C40 C42 C44 C34 0.0 . . . . ?
C44 C34 C36 C38 0.0 . . . . ?
C46 C63 C71 C33 5(6) . . . . ?
C46 C2 C65 P75 177.5(18) . . . . ?
C46 C2 C65 C33 -2(4) . . . . ?
C48 P74 O8 Hf1 157.4(6) . . . . ?
C48 P74 O10 Hf3 -153.3(7) . . . . ?
C48 C49 C7 C45 0.0 . . . . ?
C49 C48 C61 C67 0.0 . . . . ?
C49 C7 C45 C67 0.0 . . . . ?
C7 C45 C67 C61 0.0 . . . . ?
C45 C67 C61 C48 0.0 . . . . ?
C61 C48 C49 C7 0.0 . . . . ?
C50 P76 O4 Hf4 -171.2(6) . . . . ?
C50 P76 O28 Hf1 172.2(6) . . . . ?
C50 C52 C54 C56 0.0 . . . . ?
C52 C50 C60 C58 0.0 . . . . ?
C52 C54 C56 C58 0.0 . . . . ?
C54 C56 C58 C60 0.0 . . . . ?
C56 C58 C60 C50 0.0 . . . . ?
C60 C50 C52 C54 0.0 . . . . ?
C62 P82 O23 Hf1 -138.2(9) . . . . ?
C62 P82 O27 Hf2 146.5(9) . . . . ?
C62 C30 C3 C69 7(4) . . . . ?
C62 C57 C17 C69 12(4) . . . . ?
C68 P78 O32 Hf2 171.7(6) . . . . ?
C68 P78 O7 Hf5 -169.1(7) . . . . ?
C68 C70 C72 C73 0.0 . . . . ?
C70 C68 C19 C37 0.0 . . . . ?
C70 C72 C73 C37 0.0 . . . . ?
C72 C73 C37 C19 0.0 . . . . ?
C73 C37 C19 C68 0.0 . . . . ?
C19 C68 C70 C72 0.0 . . . . ?
C39 P85 O6 Hf4 103.4(7) . . . . ?
C39 P85 O29 Hf2 -102.9(8) . . . . ?
C39 C5 C41 C21 0.0 . . . . ?
C5 C39 C11 C43 0.0 . . . . ?
C5 C41 C21 C43 0.0 . . . . ?
C41 C21 C43 C11 0.0 . . . . ?
C21 C43 C11 C39 0.0 . . . . ?
C11 C39 C5 C41 0.0 . . . . ?
C3 C30 C62 P82 169(2) . . . . ?
C3 C30 C62 C57 -5(4) . . . . ?
C25 P84 O20 Hf4 -167.6(9) . . . . ?
C25 P84 O31 Hf5 167.9(11) . . . . ?
C25 C51 C13 C53 0.0 . . . . ?
C51 C25 C55 C27 0.0 . . . . ?
C51 C13 C53 C27 0.0 . . . . ?
C13 C53 C27 C55 0.0 . . . . ?
C53 C27 C55 C25 0.0 . . . . ?
C55 C25 C51 C13 0.0 . . . . ?
C57 C17 C69 C3 -9(4) . . . . ?
C15 C31 C64 P79 179.0(8) . . . . ?
C15 C31 C64 C59 0.0 . . . . ?
C31 C15 C29 C23 0.0 . . . . ?
C31 C64 C59 C23 0.0 . . . . ?
C64 P79 O30 Hf6 -172.3(6) . . . . ?
C64 P79 O9 Hf3 165.4(6) . . . . ?
C64 C59 C23 C29 0.0 . . . . ?
C59 C23 C29 C15 0.0 . . . . ?
C29 C15 C31 C64 0.0 . . . . ?
C63 C46 C2 C65 11(4) . . . . ?
C2 C46 C63 C71 -13(5) . . . . ?
C2 C65 C33 C71 -6(4) . . . . ?
C65 P75 O21 Hf5 -116.3(10) . . . . ?
C65 P75 O13 Hf6 112.5(10) . . . . ?
C65 C33 C71 C63 5(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.478 0.000 459.1 102.0 '2.5 CH2Cl2'
2 0.072 0.043 0.317 10.0 0.0 ?
3 -0.072 -0.043 0.683 10.0 0.0 ?
4 0.500 0.000 0.500 27.4 0.0 ?
