#------------------------------------------------------------------------------
#$Date: 2023-07-26 01:52:49 +0300 (Wed, 26 Jul 2023) $
#$Revision: 285338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713564.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_7713564
loop_
_publ_author_name
'Xu, Hanhua'
'Lv, Ze-Jie'
'Wei, Junnian'
'Xi, Zhenfeng'
_publ_section_title
;
 N-Aryloxide-Amidinate Group 4 Metal Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01767B
_journal_year                    2023
_chemical_formula_moiety         '2(C24 H31 Cl Hf N2 O2)'
_chemical_formula_sum            'C48 H62 Cl2 Hf2 N4 O4'
_chemical_formula_weight         1186.89
_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
_audit_creation_date             2022-11-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                100.1710(10)
_cell_angle_beta                 109.6060(10)
_cell_angle_gamma                103.6480(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2507(2)
_cell_length_b                   13.1833(2)
_cell_length_c                   16.8154(2)
_cell_measurement_reflns_used    39510
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.7170
_cell_measurement_theta_min      3.0100
_cell_volume                     2387.07(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  88.00   0.50    0.50    --   -1.70  38.00-150.00  218
  2  ω    -32.00  84.00   0.50    0.50    --   -1.70  77.00   0.00  232
  3  ω     24.00  72.00   0.50    0.50    --   -1.70  77.00-120.00   96
  4  ω    -25.00  76.00   0.50    0.50    --   -1.70  57.00 -30.00  202
  5  ω    -32.00   2.00   0.50    0.50    --   -1.70  77.00-120.00   68
  6  ω    -25.00  79.00   0.50    0.50    --   -1.70  57.00 120.00  208
  7  ω    -32.00  80.00   0.50    0.50    --   -1.70  77.00  60.00  224
  8  ω     -6.00  26.00   0.50    0.50    --    1.90 -19.00 -60.00   64
  9  ω    -82.00 -23.00   0.50    0.50    --    1.90 -19.00 -60.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0120580000
_diffrn_orient_matrix_UB_12      0.0288024000
_diffrn_orient_matrix_UB_13      0.0434580000
_diffrn_orient_matrix_UB_21      -0.0587603000
_diffrn_orient_matrix_UB_22      0.0064013000
_diffrn_orient_matrix_UB_23      -0.0148046000
_diffrn_orient_matrix_UB_31      -0.0246083000
_diffrn_orient_matrix_UB_32      -0.0495422000
_diffrn_orient_matrix_UB_33      0.0081871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.590
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.453
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+0.2040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9933
_reflns_number_total             10906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01767b2.cif
_cod_data_source_block           exp_10622
_cod_original_cell_volume        2387.07(6)
_cod_database_code               7713564
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Hf Cl C H O N'
_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   0.956
_shelx_estimated_absorpt_t_min   0.915
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00I,H00J), C00H(H00D,H00E), C00Z(H00R,H00S), C017(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00V(H00V), C012(H012), C015(H015), C016(H016), C019(H019),
 C01A(H01C), C01C(H01Z), C01E(H01G), C01F(H01H), C01I(H01), C01J(H01O)
2.c Idealised Me refined as rotating group:
 C00E(H00A,H00B,H00C), C00W(H00K,H00L,H00M), C00X(H00O,H00P,H00Q), C00Y(H00F,
 H00G,H00H), C013(H01V,H01W,H01X), C018(H01Y,H,HA), C01B(H01D,H01E,H01F),
 C01G(H01I,H01J,H01K), C01H(H01L,H01M,H01N), C01K(H01P,H01Q,H01R), C01L(H01S,
 H01T,H01U), C01M(H1,HB,HC), C01N(H2,HD,HE), C01O(H3,HF,HG)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.965
_oxdiff_exptl_absorpt_empirical_full_min 0.455
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
Hf01 Hf 0.54274(2) 0.14046(2) 0.02625(2) 0.01722(5) Uani 1 1 d . . . . .
Hf02 Hf 0.63826(2) 0.09048(2) 0.50757(2) 0.01622(4) Uani 1 1 d . . . . .
Cl03 Cl 0.71153(7) 0.00265(6) 0.40552(5) 0.02608(15) Uani 1 1 d . . . . .
Cl04 Cl 0.53638(8) 0.21024(6) -0.10033(5) 0.02871(17) Uani 1 1 d . . . . .
O005 O 0.62205(19) 0.20727(16) 0.45114(14) 0.0235(4) Uani 1 1 d . . . . .
O006 O 0.79471(19) 0.15278(17) 0.60796(12) 0.0215(4) Uani 1 1 d . . . . .
O007 O 0.70004(19) 0.24470(16) 0.10869(12) 0.0224(4) Uani 1 1 d . . . . .
O008 O 0.4219(2) 0.20547(17) 0.04342(14) 0.0248(4) Uani 1 1 d . . . . .
N009 N 0.5870(2) 0.06657(19) 0.13737(15) 0.0207(5) Uani 1 1 d . . . . .
N00A N 0.5808(2) 0.14698(19) 0.61456(15) 0.0189(5) Uani 1 1 d . . . . .
N00B N 0.4370(2) 0.07884(18) 0.48075(15) 0.0172(5) Uani 1 1 d . . . . .
N00C N 0.4006(2) -0.00497(19) 0.03635(15) 0.0212(5) Uani 1 1 d . . . . .
C00D C 0.4733(3) 0.0272(2) 0.12544(18) 0.0203(6) Uani 1 1 d . . . . .
C00E C 0.4259(3) 0.0225(3) 0.19649(19) 0.0287(7) Uani 1 1 d . . . . .
H00A H 0.426864 0.095240 0.223274 0.043 Uiso 1 1 calc R U . . .
H00B H 0.477891 -0.003153 0.241434 0.043 Uiso 1 1 calc R U . . .
H00C H 0.342035 -0.027540 0.171273 0.043 Uiso 1 1 calc R U . . .
C00F C 0.7744(3) 0.2023(2) 0.74495(18) 0.0208(6) Uani 1 1 d . . . . .
C00G C 0.6535(3) 0.2211(2) 0.70287(19) 0.0243(6) Uani 1 1 d . . . . .
H00I H 0.606580 0.211049 0.740255 0.029 Uiso 1 1 calc R U . . .
H00J H 0.669008 0.297066 0.699363 0.029 Uiso 1 1 calc R U . . .
C00H C 0.6848(3) 0.1031(3) 0.22414(19) 0.0292(7) Uani 1 1 d . . . . .
H00D H 0.703349 0.038996 0.241114 0.035 Uiso 1 1 calc R U . . .
H00E H 0.656207 0.138188 0.266846 0.035 Uiso 1 1 calc R U . . .
C00I C 0.4201(3) 0.2168(2) 0.39358(19) 0.0239(6) Uani 1 1 d . . . . .
C00J C 0.5457(3) 0.2652(2) 0.42119(18) 0.0208(6) Uani 1 1 d . . . . .
C00K C 0.8431(3) 0.1750(2) 0.69746(18) 0.0195(6) Uani 1 1 d . . . . .
C00L C 0.9137(3) 0.4297(2) 0.1523(2) 0.0276(7) Uani 1 1 d . . . . .
C00M C 0.8000(3) 0.1816(2) 0.23027(18) 0.0218(6) Uani 1 1 d . . . . .
C00N C 0.8224(3) 0.2199(3) 0.83613(19) 0.0277(7) Uani 1 1 d . . . . .
H00N H 0.776261 0.237445 0.868910 0.033 Uiso 1 1 calc R U . . .
C00O C 0.4813(3) 0.1567(2) 0.56173(18) 0.0184(5) Uani 1 1 d . . . . .
C00P C 0.5968(3) 0.3729(2) 0.42017(19) 0.0240(6) Uani 1 1 d . . . . .
C00Q C 0.8036(3) 0.2548(2) 0.17877(18) 0.0207(6) Uani 1 1 d . . . . .
C00R C 0.2474(3) 0.0890(3) 0.0505(2) 0.0254(6) Uani 1 1 d . . . . .
C00S C 0.9614(3) 0.1692(2) 0.7400(2) 0.0258(6) Uani 1 1 d . . . . .
C00T C 0.7342(3) 0.4266(3) 0.4513(2) 0.0304(7) Uani 1 1 d . . . . .
C00U C 0.3216(3) 0.1942(3) 0.06316(18) 0.0232(6) Uani 1 1 d . . . . .
C00V C 0.9363(3) 0.2119(3) 0.8786(2) 0.0320(7) Uani 1 1 d . . . . .
H00V H 0.967941 0.222949 0.940417 0.038 Uiso 1 1 calc R U . . .
C00W C 0.4263(3) 0.2417(3) 0.5816(2) 0.0284(7) Uani 1 1 d . . . . .
H00K H 0.472457 0.310429 0.576974 0.043 Uiso 1 1 calc R U . . .
H00L H 0.428891 0.251159 0.641439 0.043 Uiso 1 1 calc R U . . .
H00M H 0.341206 0.219639 0.539636 0.043 Uiso 1 1 calc R U . . .
C00X C 0.9777(3) 0.0286(3) 0.6255(2) 0.0360(8) Uani 1 1 d . . . . .
H00O H 0.900708 0.025961 0.580432 0.054 Uiso 1 1 calc R U . . .
H00P H 0.961035 -0.024019 0.657822 0.054 Uiso 1 1 calc R U . . .
H00Q H 1.031606 0.010622 0.597277 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.5041(3) 0.4295(3) 0.1652(3) 0.0423(9) Uani 1 1 d . . . . .
H00F H 0.541657 0.382228 0.139380 0.063 Uiso 1 1 calc R U . . .
H00G H 0.508734 0.418418 0.222162 0.063 Uiso 1 1 calc R U . . .
H00H H 0.547819 0.505572 0.173332 0.063 Uiso 1 1 calc R U . . .
C00Z C 0.3657(3) 0.1040(2) 0.39977(19) 0.0232(6) Uani 1 1 d . . . . .
H00R H 0.282053 0.095838 0.397257 0.028 Uiso 1 1 calc R U . . .
H00S H 0.358591 0.049750 0.347858 0.028 Uiso 1 1 calc R U . . .
C010 C 0.9114(3) 0.3395(2) 0.19887(18) 0.0214(6) Uani 1 1 d . . . . .
C011 C 0.2949(3) 0.2866(3) 0.0969(2) 0.0263(6) Uani 1 1 d . . . . .
C012 C 0.5127(3) 0.4271(3) 0.3891(2) 0.0340(8) Uani 1 1 d . . . . .
H012 H 0.542916 0.500101 0.388399 0.041 Uiso 1 1 calc R U . . .
C013 C 0.7840(4) 0.3642(3) 0.3934(3) 0.0393(9) Uani 1 1 d . . . . .
H01V H 0.770955 0.289930 0.398996 0.059 Uiso 1 1 calc R U . . .
H01W H 0.871673 0.400963 0.412356 0.059 Uiso 1 1 calc R U . . .
H01X H 0.741241 0.361690 0.331981 0.059 Uiso 1 1 calc R U . . .
C014 C 1.0404(3) 0.1438(3) 0.6897(2) 0.0305(7) Uani 1 1 d . . . . .
C015 C 0.1235(3) 0.1650(3) 0.1119(2) 0.0342(8) Uani 1 1 d . . . . .
H015 H 0.057288 0.155801 0.130190 0.041 Uiso 1 1 calc R U . . .
C016 C 0.9071(3) 0.1898(3) 0.2984(2) 0.0295(7) Uani 1 1 d . . . . .
H016 H 0.905399 0.141117 0.333755 0.035 Uiso 1 1 calc R U . . .
C017 C 0.2705(3) -0.0098(3) 0.0069(2) 0.0278(7) Uani 1 1 d . . . . .
H01A H 0.224490 -0.074533 0.017930 0.033 Uiso 1 1 calc R U . . .
H01B H 0.237413 -0.020057 -0.057435 0.033 Uiso 1 1 calc R U . . .
C018 C 0.7998(4) 0.4303(3) 0.5478(2) 0.0394(9) Uani 1 1 d . . . . .
H01Y H 0.759509 0.460812 0.583009 0.059 Uiso 1 1 calc R U . . .
H H 0.885310 0.476035 0.569922 0.059 Uiso 1 1 calc R U . . .
HA H 0.796421 0.356580 0.552133 0.059 Uiso 1 1 calc R U . . .
C019 C 1.0050(3) 0.1877(3) 0.8315(2) 0.0319(7) Uani 1 1 d . . . . .
H019 H 1.083916 0.183523 0.862051 0.038 Uiso 1 1 calc R U . . .
C01A C 0.1493(3) 0.0758(3) 0.0760(2) 0.0289(7) Uani 1 1 d . . . . .
H01C H 0.099720 0.004788 0.068767 0.035 Uiso 1 1 calc R U . . .
C01B C 0.8195(4) 0.4837(3) 0.1636(3) 0.0408(9) Uani 1 1 d . . . . .
H01D H 0.736919 0.432295 0.129857 0.061 Uiso 1 1 calc R U . . .
H01E H 0.828153 0.548422 0.142175 0.061 Uiso 1 1 calc R U . . .
H01F H 0.833385 0.504829 0.225940 0.061 Uiso 1 1 calc R U . . .
C01C C 0.3415(3) 0.2738(3) 0.3613(2) 0.0333(7) Uani 1 1 d . . . . .
H01Z H 0.255610 0.240424 0.340548 0.040 Uiso 1 1 calc R U . . .
C01D C 0.3699(3) 0.4016(3) 0.1035(2) 0.0338(7) Uani 1 1 d . . . . .
C01E C 1.0148(3) 0.2667(3) 0.3155(2) 0.0345(8) Uani 1 1 d . . . . .
H01G H 1.088264 0.269304 0.360432 0.041 Uiso 1 1 calc R U . . .
C01F C 1.0161(3) 0.3410(3) 0.2666(2) 0.0290(7) Uani 1 1 d . . . . .
H01H H 1.091219 0.395162 0.279835 0.035 Uiso 1 1 calc R U . . .
C01G C 0.8863(4) 0.3840(3) 0.0548(2) 0.0450(10) Uani 1 1 d . . . . .
H01I H 0.940915 0.342068 0.049219 0.068 Uiso 1 1 calc R U . . .
H01J H 0.899284 0.444087 0.028447 0.068 Uiso 1 1 calc R U . . .
H01K H 0.801204 0.336669 0.024358 0.068 Uiso 1 1 calc R U . . .
C01H C 1.0379(4) 0.5189(3) 0.1931(3) 0.0420(9) Uani 1 1 d . . . . .
H01L H 1.056049 0.552454 0.254916 0.063 Uiso 1 1 calc R U . . .
H01M H 1.035853 0.574281 0.161169 0.063 Uiso 1 1 calc R U . . .
H01N H 1.101400 0.487194 0.189480 0.063 Uiso 1 1 calc R U . . .
C01I C 0.3879(4) 0.3791(3) 0.3594(3) 0.0406(9) Uani 1 1 d . . . . .
H01 H 0.334094 0.418424 0.337677 0.049 Uiso 1 1 calc R U . . .
C01J C 0.1953(3) 0.2686(3) 0.1210(2) 0.0317(7) Uani 1 1 d . . . . .
H01O H 0.175592 0.329530 0.144530 0.038 Uiso 1 1 calc R U . . .
C01K C 0.3610(4) 0.4073(4) 0.0118(3) 0.0490(10) Uani 1 1 d . . . . .
H01P H 0.274902 0.388677 -0.027435 0.074 Uiso 1 1 calc R U . . .
H01Q H 0.396660 0.355750 -0.011010 0.074 Uiso 1 1 calc R U . . .
H01R H 0.405523 0.481092 0.014799 0.074 Uiso 1 1 calc R U . . .
C01L C 0.3218(4) 0.4888(3) 0.1397(3) 0.0529(11) Uani 1 1 d . . . . .
H01S H 0.369784 0.560399 0.141037 0.079 Uiso 1 1 calc R U . . .
H01T H 0.328924 0.487994 0.199426 0.079 Uiso 1 1 calc R U . . .
H01U H 0.235765 0.473555 0.101857 0.079 Uiso 1 1 calc R U . . .
C01M C 0.7646(4) 0.5451(3) 0.4453(3) 0.0444(9) Uani 1 1 d . . . . .
H1 H 0.729252 0.545164 0.383669 0.067 Uiso 1 1 calc R U . . .
HB H 0.853465 0.578864 0.468957 0.067 Uiso 1 1 calc R U . . .
HC H 0.730221 0.586238 0.479402 0.067 Uiso 1 1 calc R U . . .
C01N C 1.0592(4) 0.2269(3) 0.6374(3) 0.0444(9) Uani 1 1 d . . . . .
H2 H 1.099881 0.300229 0.678059 0.067 Uiso 1 1 calc R U . . .
HD H 0.979746 0.223357 0.594977 0.067 Uiso 1 1 calc R U . . .
HE H 1.110082 0.209898 0.606090 0.067 Uiso 1 1 calc R U . . .
C01O C 1.1668(4) 0.1468(4) 0.7519(3) 0.0537(11) Uani 1 1 d . . . . .
H3 H 1.213153 0.127630 0.717390 0.081 Uiso 1 1 calc R U . . .
HF H 1.156813 0.094694 0.785903 0.081 Uiso 1 1 calc R U . . .
HG H 1.211050 0.220127 0.792091 0.081 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl04 Hf01 Hf01 112.954(19) . 2_655 ?
Cl04 Hf01 C00D 160.58(7) . . ?
O007 Hf01 Hf01 127.67(6) . 2_655 ?
O007 Hf01 Cl04 96.31(6) . . ?
O007 Hf01 O008 104.64(9) . . ?
O007 Hf01 N009 78.20(8) . . ?
O007 Hf01 N00C 134.32(8) . . ?
O007 Hf01 N00C 102.19(9) . 2_655 ?
O007 Hf01 C00D 102.86(8) . . ?
O008 Hf01 Hf01 116.12(6) . 2_655 ?
O008 Hf01 Cl04 91.78(6) . . ?
O008 Hf01 N009 102.03(9) . . ?
O008 Hf01 N00C 153.14(9) . 2_655 ?
O008 Hf01 N00C 77.46(9) . . ?
O008 Hf01 C00D 80.53(9) . . ?
N009 Hf01 Hf01 62.88(6) . 2_655 ?
N009 Hf01 Cl04 166.02(7) . . ?
N009 Hf01 N00C 82.05(9) . 2_655 ?
N009 Hf01 N00C 57.33(8) . . ?
N009 Hf01 C00D 29.39(9) . . ?
N00C Hf01 Hf01 42.12(6) 2_655 2_655 ?
N00C Hf01 Hf01 40.77(6) . 2_655 ?
N00C Hf01 Cl04 129.36(6) . . ?
N00C Hf01 Cl04 86.63(6) 2_655 . ?
N00C Hf01 N00C 82.89(10) 2_655 . ?
N00C Hf01 C00D 31.58(8) . . ?
N00C Hf01 C00D 92.24(9) 2_655 . ?
C00D Hf01 Hf01 56.63(6) . 2_655 ?
Cl03 Hf02 Hf02 109.689(19) . 2_656 ?
Cl03 Hf02 C00O 157.66(7) . . ?
O005 Hf02 Hf02 116.11(6) . 2_656 ?
O005 Hf02 Cl03 93.24(7) . . ?
O005 Hf02 N00A 97.92(9) . . ?
O005 Hf02 N00B 151.44(9) . 2_656 ?
O005 Hf02 N00B 79.18(8) . . ?
O005 Hf02 C00O 79.45(9) . . ?
O006 Hf02 Hf02 128.58(6) . 2_656 ?
O006 Hf02 Cl03 97.14(6) . . ?
O006 Hf02 O005 104.78(9) . . ?
O006 Hf02 N00A 78.52(9) . . ?
O006 Hf02 N00B 103.67(8) . 2_656 ?
O006 Hf02 N00B 136.45(8) . . ?
O006 Hf02 C00O 105.12(9) . . ?
N00A Hf02 Hf02 66.62(6) . 2_656 ?
N00A Hf02 Cl03 168.73(6) . . ?
N00A Hf02 N00B 85.26(8) . 2_656 ?
N00A Hf02 N00B 58.14(8) . . ?
N00A Hf02 C00O 29.31(9) . . ?
N00B Hf02 Hf02 38.87(6) . 2_656 ?
N00B Hf02 Hf02 39.69(6) 2_656 2_656 ?
N00B Hf02 Cl03 126.22(6) . . ?
N00B Hf02 Cl03 85.69(6) 2_656 . ?
N00B Hf02 N00B 78.56(9) 2_656 . ?
N00B Hf02 C00O 90.79(8) 2_656 . ?
N00B Hf02 C00O 31.86(8) . . ?
C00O Hf02 Hf02 57.00(6) . 2_656 ?
C00J O005 Hf02 143.30(19) . . ?
C00K O006 Hf02 140.76(18) . . ?
C00Q O007 Hf01 142.42(18) . . ?
C00U O008 Hf01 147.06(19) . . ?
C00D N009 Hf01 93.35(18) . . ?
C00D N009 C00H 121.9(2) . . ?
C00H N009 Hf01 132.90(18) . . ?
C00G N00A Hf02 130.01(19) . . ?
C00O N00A Hf02 93.85(17) . . ?
C00O N00A C00G 123.0(2) . . ?
Hf02 N00B Hf02 101.44(9) 2_656 . ?
C00O N00B Hf02 87.05(16) . . ?
C00O N00B Hf02 110.79(16) . 2_656 ?
C00O N00B C00Z 118.9(2) . . ?
C00Z N00B Hf02 116.28(17) . 2_656 ?
C00Z N00B Hf02 117.76(17) . . ?
Hf01 N00C Hf01 97.10(10) 2_655 . ?
C00D N00C Hf01 86.22(15) . . ?
C00D N00C Hf01 106.47(19) . 2_655 ?
C00D N00C C017 119.5(2) . . ?
C017 N00C Hf01 121.12(18) . 2_655 ?
C017 N00C Hf01 119.35(18) . . ?
N009 C00D Hf01 57.26(14) . . ?
N009 C00D N00C 109.5(2) . . ?
N009 C00D C00E 125.8(3) . . ?
N00C C00D Hf01 62.20(13) . . ?
N00C C00D C00E 124.7(3) . . ?
C00E C00D Hf01 148.3(2) . . ?
C00D C00E H00A 109.5 . . ?
C00D C00E H00B 109.5 . . ?
C00D C00E H00C 109.5 . . ?
H00A C00E H00B 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
C00K C00F C00G 122.9(3) . . ?
C00N C00F C00G 117.9(3) . . ?
C00N C00F C00K 119.1(3) . . ?
N00A C00G C00F 112.0(2) . . ?
N00A C00G H00I 109.2 . . ?
N00A C00G H00J 109.2 . . ?
C00F C00G H00I 109.2 . . ?
C00F C00G H00J 109.2 . . ?
H00I C00G H00J 107.9 . . ?
N009 C00H H00D 108.8 . . ?
N009 C00H H00E 108.8 . . ?
N009 C00H C00M 113.9(2) . . ?
H00D C00H H00E 107.7 . . ?
C00M C00H H00D 108.8 . . ?
C00M C00H H00E 108.8 . . ?
C00J C00I C00Z 122.1(3) . . ?
C01C C00I C00J 119.6(3) . . ?
C01C C00I C00Z 118.3(3) . . ?
O005 C00J C00I 119.0(3) . . ?
O005 C00J C00P 119.0(3) . . ?
C00I C00J C00P 122.0(3) . . ?
O006 C00K C00F 119.6(3) . . ?
O006 C00K C00S 118.9(3) . . ?
C00F C00K C00S 121.5(3) . . ?
C010 C00L C01B 108.3(3) . . ?
C01G C00L C010 111.0(3) . . ?
C01G C00L C01B 111.1(3) . . ?
C01H C00L C010 112.1(3) . . ?
C01H C00L C01B 106.8(3) . . ?
C01H C00L C01G 107.5(3) . . ?
C00Q C00M C00H 124.2(3) . . ?
C016 C00M C00H 116.4(3) . . ?
C016 C00M C00Q 118.9(3) . . ?
C00F C00N H00N 119.9 . . ?
C00V C00N C00F 120.2(3) . . ?
C00V C00N H00N 119.9 . . ?
N00A C00O Hf02 56.84(15) . . ?
N00A C00O N00B 109.8(2) . . ?
N00A C00O C00W 125.5(3) . . ?
N00B C00O Hf02 61.09(14) . . ?
N00B C00O C00W 124.6(3) . . ?
C00W C00O Hf02 150.7(2) . . ?
C00J C00P C00T 122.2(3) . . ?
C012 C00P C00J 115.6(3) . . ?
C012 C00P C00T 122.2(3) . . ?
O007 C00Q C00M 119.7(2) . . ?
O007 C00Q C010 119.3(3) . . ?
C010 C00Q C00M 121.1(3) . . ?
C00U C00R C017 120.8(3) . . ?
C01A C00R C00U 119.3(3) . . ?
C01A C00R C017 119.8(3) . . ?
C00K C00S C014 122.5(3) . . ?
C019 C00S C00K 116.9(3) . . ?
C019 C00S C014 120.6(3) . . ?
C00P C00T C013 110.0(3) . . ?
C00P C00T C018 110.5(3) . . ?
C00P C00T C01M 111.3(3) . . ?
C013 C00T C018 110.0(3) . . ?
C013 C00T C01M 107.6(3) . . ?
C018 C00T C01M 107.4(3) . . ?
O008 C00U C00R 118.4(3) . . ?
O008 C00U C011 120.3(3) . . ?
C00R C00U C011 121.2(3) . . ?
C00N C00V H00V 119.8 . . ?
C00N C00V C019 120.3(3) . . ?
C019 C00V H00V 119.8 . . ?
C00O C00W H00K 109.5 . . ?
C00O C00W H00L 109.5 . . ?
C00O C00W H00M 109.5 . . ?
H00K C00W H00L 109.5 . . ?
H00K C00W H00M 109.5 . . ?
H00L C00W H00M 109.5 . . ?
H00O C00X H00P 109.5 . . ?
H00O C00X H00Q 109.5 . . ?
H00P C00X H00Q 109.5 . . ?
C014 C00X H00O 109.5 . . ?
C014 C00X H00P 109.5 . . ?
C014 C00X H00Q 109.5 . . ?
H00F C00Y H00G 109.5 . . ?
H00F C00Y H00H 109.5 . . ?
H00G C00Y H00H 109.5 . . ?
C01D C00Y H00F 109.5 . . ?
C01D C00Y H00G 109.5 . . ?
C01D C00Y H00H 109.5 . . ?
N00B C00Z C00I 114.7(2) . . ?
N00B C00Z H00R 108.6 . . ?
N00B C00Z H00S 108.6 . . ?
C00I C00Z H00R 108.6 . . ?
C00I C00Z H00S 108.6 . . ?
H00R C00Z H00S 107.6 . . ?
C00Q C010 C00L 122.2(3) . . ?
C01F C010 C00L 121.0(3) . . ?
C01F C010 C00Q 116.8(3) . . ?
C00U C011 C01D 121.2(3) . . ?
C01J C011 C00U 116.9(3) . . ?
C01J C011 C01D 121.9(3) . . ?
C00P C012 H012 118.5 . . ?
C01I C012 C00P 123.0(3) . . ?
C01I C012 H012 118.5 . . ?
C00T C013 H01V 109.5 . . ?
C00T C013 H01W 109.5 . . ?
C00T C013 H01X 109.5 . . ?
H01V C013 H01W 109.5 . . ?
H01V C013 H01X 109.5 . . ?
H01W C013 H01X 109.5 . . ?
C00S C014 C00X 109.9(3) . . ?
C00S C014 C01N 110.5(3) . . ?
C00X C014 C01N 109.2(3) . . ?
C01O C014 C00S 111.9(3) . . ?
C01O C014 C00X 107.1(3) . . ?
C01O C014 C01N 108.2(3) . . ?
C01A C015 H015 120.3 . . ?
C01A C015 C01J 119.4(3) . . ?
C01J C015 H015 120.3 . . ?
C00M C016 H016 119.5 . . ?
C01E C016 C00M 121.1(3) . . ?
C01E C016 H016 119.5 . . ?
N00C C017 C00R 115.3(2) . . ?
N00C C017 H01A 108.5 . . ?
N00C C017 H01B 108.5 . . ?
C00R C017 H01A 108.5 . . ?
C00R C017 H01B 108.5 . . ?
H01A C017 H01B 107.5 . . ?
C00T C018 H01Y 109.5 . . ?
C00T C018 H 109.5 . . ?
C00T C018 HA 109.5 . . ?
H01Y C018 H 109.5 . . ?
H01Y C018 HA 109.5 . . ?
H C018 HA 109.5 . . ?
C00S C019 H019 119.1 . . ?
C00V C019 C00S 121.8(3) . . ?
C00V C019 H019 119.1 . . ?
C00R C01A H01C 119.8 . . ?
C015 C01A C00R 120.5(3) . . ?
C015 C01A H01C 119.8 . . ?
C00L C01B H01D 109.5 . . ?
C00L C01B H01E 109.5 . . ?
C00L C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C00I C01C H01Z 120.0 . . ?
C01I C01C C00I 120.0(3) . . ?
C01I C01C H01Z 120.0 . . ?
C00Y C01D C011 111.1(3) . . ?
C00Y C01D C01L 107.1(3) . . ?
C01K C01D C00Y 109.9(3) . . ?
C01K C01D C011 108.8(3) . . ?
C01K C01D C01L 108.1(3) . . ?
C01L C01D C011 111.8(3) . . ?
C016 C01E H01G 120.3 . . ?
C016 C01E C01F 119.4(3) . . ?
C01F C01E H01G 120.3 . . ?
C010 C01F H01H 118.7 . . ?
C01E C01F C010 122.5(3) . . ?
C01E C01F H01H 118.7 . . ?
C00L C01G H01I 109.5 . . ?
C00L C01G H01J 109.5 . . ?
C00L C01G H01K 109.5 . . ?
H01I C01G H01J 109.5 . . ?
H01I C01G H01K 109.5 . . ?
H01J C01G H01K 109.5 . . ?
C00L C01H H01L 109.5 . . ?
C00L C01H H01M 109.5 . . ?
C00L C01H H01N 109.5 . . ?
H01L C01H H01M 109.5 . . ?
H01L C01H H01N 109.5 . . ?
H01M C01H H01N 109.5 . . ?
C012 C01I H01 120.1 . . ?
C01C C01I C012 119.8(3) . . ?
C01C C01I H01 120.1 . . ?
C011 C01J H01O 118.7 . . ?
C015 C01J C011 122.5(3) . . ?
C015 C01J H01O 118.7 . . ?
C01D C01K H01P 109.5 . . ?
C01D C01K H01Q 109.5 . . ?
C01D C01K H01R 109.5 . . ?
H01P C01K H01Q 109.5 . . ?
H01P C01K H01R 109.5 . . ?
H01Q C01K H01R 109.5 . . ?
C01D C01L H01S 109.5 . . ?
C01D C01L H01T 109.5 . . ?
C01D C01L H01U 109.5 . . ?
H01S C01L H01T 109.5 . . ?
H01S C01L H01U 109.5 . . ?
H01T C01L H01U 109.5 . . ?
C00T C01M H1 109.5 . . ?
C00T C01M HB 109.5 . . ?
C00T C01M HC 109.5 . . ?
H1 C01M HB 109.5 . . ?
H1 C01M HC 109.5 . . ?
HB C01M HC 109.5 . . ?
C014 C01N H2 109.5 . . ?
C014 C01N HD 109.5 . . ?
C014 C01N HE 109.5 . . ?
H2 C01N HD 109.5 . . ?
H2 C01N HE 109.5 . . ?
HD C01N HE 109.5 . . ?
C014 C01O H3 109.5 . . ?
C014 C01O HF 109.5 . . ?
C014 C01O HG 109.5 . . ?
H3 C01O HF 109.5 . . ?
H3 C01O HG 109.5 . . ?
HF C01O HG 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf01 Hf01 3.4620(2) 2_655 ?
Hf01 Cl04 2.4489(7) . ?
Hf01 O007 1.9515(19) . ?
Hf01 O008 1.952(2) . ?
Hf01 N009 2.224(2) . ?
Hf01 N00C 2.279(3) 2_655 ?
Hf01 N00C 2.340(2) . ?
Hf01 C00D 2.639(3) . ?
Hf02 Hf02 3.5532(2) 2_656 ?
Hf02 Cl03 2.4317(7) . ?
Hf02 O005 1.9607(19) . ?
Hf02 O006 1.948(2) . ?
Hf02 N00A 2.216(2) . ?
Hf02 N00B 2.275(2) 2_656 ?
Hf02 N00B 2.315(2) . ?
Hf02 C00O 2.641(3) . ?
O005 C00J 1.366(3) . ?
O006 C00K 1.366(3) . ?
O007 C00Q 1.370(3) . ?
O008 C00U 1.359(4) . ?
N009 C00D 1.298(4) . ?
N009 C00H 1.450(4) . ?
N00A C00G 1.464(4) . ?
N00A C00O 1.296(4) . ?
N00B C00O 1.396(4) . ?
N00B C00Z 1.491(3) . ?
N00C C00D 1.385(4) . ?
N00C C017 1.483(4) . ?
C00D C00E 1.497(4) . ?
C00E H00A 0.9800 . ?
C00E H00B 0.9800 . ?
C00E H00C 0.9800 . ?
C00F C00G 1.512(4) . ?
C00F C00K 1.403(4) . ?
C00F C00N 1.398(4) . ?
C00G H00I 0.9900 . ?
C00G H00J 0.9900 . ?
C00H H00D 0.9900 . ?
C00H H00E 0.9900 . ?
C00H C00M 1.499(4) . ?
C00I C00J 1.394(4) . ?
C00I C00Z 1.517(4) . ?
C00I C01C 1.386(4) . ?
C00J C00P 1.416(4) . ?
C00K C00S 1.412(4) . ?
C00L C010 1.535(4) . ?
C00L C01B 1.536(5) . ?
C00L C01G 1.534(5) . ?
C00L C01H 1.529(4) . ?
C00M C00Q 1.409(4) . ?
C00M C016 1.388(4) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.377(5) . ?
C00O C00W 1.482(4) . ?
C00P C00T 1.524(5) . ?
C00P C012 1.401(5) . ?
C00Q C010 1.405(4) . ?
C00R C00U 1.402(4) . ?
C00R C017 1.514(5) . ?
C00R C01A 1.390(4) . ?
C00S C014 1.538(4) . ?
C00S C019 1.402(4) . ?
C00T C013 1.533(5) . ?
C00T C018 1.536(5) . ?
C00T C01M 1.548(4) . ?
C00U C011 1.407(5) . ?
C00V H00V 0.9500 . ?
C00V C019 1.387(5) . ?
C00W H00K 0.9800 . ?
C00W H00L 0.9800 . ?
C00W H00M 0.9800 . ?
C00X H00O 0.9800 . ?
C00X H00P 0.9800 . ?
C00X H00Q 0.9800 . ?
C00X C014 1.541(5) . ?
C00Y H00F 0.9800 . ?
C00Y H00G 0.9800 . ?
C00Y H00H 0.9800 . ?
C00Y C01D 1.533(5) . ?
C00Z H00R 0.9900 . ?
C00Z H00S 0.9900 . ?
C010 C01F 1.393(4) . ?
C011 C01D 1.540(4) . ?
C011 C01J 1.392(5) . ?
C012 H012 0.9500 . ?
C012 C01I 1.381(5) . ?
C013 H01V 0.9800 . ?
C013 H01W 0.9800 . ?
C013 H01X 0.9800 . ?
C014 C01N 1.543(5) . ?
C014 C01O 1.538(5) . ?
C015 H015 0.9500 . ?
C015 C01A 1.378(5) . ?
C015 C01J 1.389(5) . ?
C016 H016 0.9500 . ?
C016 C01E 1.366(5) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C018 H01Y 0.9800 . ?
C018 H 0.9800 . ?
C018 HA 0.9800 . ?
C019 H019 0.9500 . ?
C01A H01C 0.9500 . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01C H01Z 0.9500 . ?
C01C C01I 1.381(5) . ?
C01D C01K 1.526(5) . ?
C01D C01L 1.534(5) . ?
C01E H01G 0.9500 . ?
C01E C01F 1.386(5) . ?
C01F H01H 0.9500 . ?
C01G H01I 0.9800 . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01H H01L 0.9800 . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01I H01 0.9500 . ?
C01J H01O 0.9500 . ?
C01K H01P 0.9800 . ?
C01K H01Q 0.9800 . ?
C01K H01R 0.9800 . ?
C01L H01S 0.9800 . ?
C01L H01T 0.9800 . ?
C01L H01U 0.9800 . ?
C01M H1 0.9800 . ?
C01M HB 0.9800 . ?
C01M HC 0.9800 . ?
C01N H2 0.9800 . ?
C01N HD 0.9800 . ?
C01N HE 0.9800 . ?
C01O H3 0.9800 . ?
C01O HF 0.9800 . ?
C01O HG 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf01 O007 C00Q C00M -22.1(5) . . . . ?
Hf01 O007 C00Q C010 158.9(2) . . . . ?
Hf01 O008 C00U C00R -22.0(5) . . . . ?
Hf01 O008 C00U C011 156.9(3) . . . . ?
Hf01 N009 C00D N00C 35.3(2) . . . . ?
Hf01 N009 C00D C00E -141.5(3) . . . . ?
Hf01 N009 C00H C00M -26.2(4) . . . . ?
Hf01 N00C C00D Hf01 96.30(12) 2_655 . . . ?
Hf01 N00C C00D N009 -33.4(2) . . . . ?
Hf01 N00C C00D N009 62.9(2) 2_655 . . . ?
Hf01 N00C C00D C00E 143.5(3) . . . . ?
Hf01 N00C C00D C00E -120.2(3) 2_655 . . . ?
Hf01 N00C C017 C00R -56.1(3) . . . . ?
Hf01 N00C C017 C00R -176.40(19) 2_655 . . . ?
Hf02 O005 C00J C00I -27.4(5) . . . . ?
Hf02 O005 C00J C00P 151.9(2) . . . . ?
Hf02 O006 C00K C00F -32.0(4) . . . . ?
Hf02 O006 C00K C00S 147.5(2) . . . . ?
Hf02 N00A C00G C00F -40.7(3) . . . . ?
Hf02 N00A C00O N00B 31.9(2) . . . . ?
Hf02 N00A C00O C00W -144.5(3) . . . . ?
Hf02 N00B C00O Hf02 101.12(13) 2_656 . . . ?
Hf02 N00B C00O N00A 70.8(2) 2_656 . . . ?
Hf02 N00B C00O N00A -30.3(2) . . . . ?
Hf02 N00B C00O C00W -112.8(3) 2_656 . . . ?
Hf02 N00B C00O C00W 146.1(3) . . . . ?
Hf02 N00B C00Z C00I -58.2(3) . . . . ?
Hf02 N00B C00Z C00I -178.8(2) 2_656 . . . ?
O005 C00J C00P C00T 0.0(4) . . . . ?
O005 C00J C00P C012 -179.6(3) . . . . ?
O006 C00K C00S C014 2.9(4) . . . . ?
O006 C00K C00S C019 -177.1(3) . . . . ?
O007 C00Q C010 C00L 7.8(4) . . . . ?
O007 C00Q C010 C01F -175.3(3) . . . . ?
O008 C00U C011 C01D 6.4(4) . . . . ?
O008 C00U C011 C01J -175.9(3) . . . . ?
N009 C00H C00M C00Q 30.1(4) . . . . ?
N009 C00H C00M C016 -157.8(3) . . . . ?
C00D N009 C00H C00M -158.4(3) . . . . ?
C00D N00C C017 C00R 47.3(4) . . . . ?
C00F C00K C00S C014 -177.6(3) . . . . ?
C00F C00K C00S C019 2.4(4) . . . . ?
C00F C00N C00V C019 0.9(5) . . . . ?
C00G N00A C00O Hf02 144.3(3) . . . . ?
C00G N00A C00O N00B 176.2(2) . . . . ?
C00G N00A C00O C00W -0.2(4) . . . . ?
C00G C00F C00K O006 -7.3(4) . . . . ?
C00G C00F C00K C00S 173.2(3) . . . . ?
C00G C00F C00N C00V -175.1(3) . . . . ?
C00H N009 C00D Hf01 147.1(3) . . . . ?
C00H N009 C00D N00C -177.6(3) . . . . ?
C00H N009 C00D C00E 5.5(5) . . . . ?
C00H C00M C00Q O007 -11.1(4) . . . . ?
C00H C00M C00Q C010 168.0(3) . . . . ?
C00H C00M C016 C01E -173.1(3) . . . . ?
C00I C00J C00P C00T 179.2(3) . . . . ?
C00I C00J C00P C012 -0.4(4) . . . . ?
C00I C01C C01I C012 0.4(6) . . . . ?
C00J C00I C00Z N00B 38.6(4) . . . . ?
C00J C00I C01C C01I -2.1(5) . . . . ?
C00J C00P C00T C013 62.4(4) . . . . ?
C00J C00P C00T C018 -59.3(4) . . . . ?
C00J C00P C00T C01M -178.5(3) . . . . ?
C00J C00P C012 C01I -1.3(5) . . . . ?
C00K C00F C00G N00A 37.2(4) . . . . ?
C00K C00F C00N C00V 0.8(4) . . . . ?
C00K C00S C014 C00X -63.4(4) . . . . ?
C00K C00S C014 C01N 57.1(4) . . . . ?
C00K C00S C014 C01O 177.7(3) . . . . ?
C00K C00S C019 C00V -0.7(5) . . . . ?
C00L C010 C01F C01E 173.9(3) . . . . ?
C00M C00Q C010 C00L -171.2(3) . . . . ?
C00M C00Q C010 C01F 5.6(4) . . . . ?
C00M C016 C01E C01F 3.1(5) . . . . ?
C00N C00F C00G N00A -147.0(3) . . . . ?
C00N C00F C00K O006 177.0(2) . . . . ?
C00N C00F C00K C00S -2.5(4) . . . . ?
C00N C00V C019 C00S -0.9(5) . . . . ?
C00O N00A C00G C00F -171.2(3) . . . . ?
C00O N00B C00Z C00I 44.7(4) . . . . ?
C00P C012 C01I C01C 1.4(6) . . . . ?
C00Q C00M C016 C01E -0.5(5) . . . . ?
C00Q C010 C01F C01E -3.0(5) . . . . ?
C00R C00U C011 C01D -174.7(3) . . . . ?
C00R C00U C011 C01J 3.0(4) . . . . ?
C00T C00P C012 C01I 179.0(3) . . . . ?
C00U C00R C017 N00C 43.4(4) . . . . ?
C00U C00R C01A C015 1.3(5) . . . . ?
C00U C011 C01D C00Y -62.1(4) . . . . ?
C00U C011 C01D C01K 59.1(4) . . . . ?
C00U C011 C01D C01L 178.3(3) . . . . ?
C00U C011 C01J C015 -0.6(5) . . . . ?
C00Z N00B C00O Hf02 -120.3(2) . . . . ?
C00Z N00B C00O N00A -150.6(2) . . . . ?
C00Z N00B C00O C00W 25.8(4) . . . . ?
C00Z C00I C00J O005 3.0(4) . . . . ?
C00Z C00I C00J C00P -176.2(3) . . . . ?
C00Z C00I C01C C01I 176.3(3) . . . . ?
C012 C00P C00T C013 -118.0(3) . . . . ?
C012 C00P C00T C018 120.3(3) . . . . ?
C012 C00P C00T C01M 1.1(4) . . . . ?
C014 C00S C019 C00V 179.3(3) . . . . ?
C016 C00M C00Q O007 176.9(3) . . . . ?
C016 C00M C00Q C010 -4.0(4) . . . . ?
C016 C01E C01F C010 -1.3(5) . . . . ?
C017 N00C C00D Hf01 -121.8(2) . . . . ?
C017 N00C C00D N009 -155.2(3) . . . . ?
C017 N00C C00D C00E 21.7(4) . . . . ?
C017 C00R C00U O008 -6.4(4) . . . . ?
C017 C00R C00U C011 174.7(3) . . . . ?
C017 C00R C01A C015 -176.8(3) . . . . ?
C019 C00S C014 C00X 116.6(3) . . . . ?
C019 C00S C014 C01N -122.9(3) . . . . ?
C019 C00S C014 C01O -2.3(5) . . . . ?
C01A C00R C00U O008 175.5(3) . . . . ?
C01A C00R C00U C011 -3.4(5) . . . . ?
C01A C00R C017 N00C -138.4(3) . . . . ?
C01A C015 C01J C011 -1.4(5) . . . . ?
C01B C00L C010 C00Q 55.7(4) . . . . ?
C01B C00L C010 C01F -121.0(3) . . . . ?
C01C C00I C00J O005 -178.7(3) . . . . ?
C01C C00I C00J C00P 2.1(4) . . . . ?
C01C C00I C00Z N00B -139.8(3) . . . . ?
C01D C011 C01J C015 177.1(3) . . . . ?
C01G C00L C010 C00Q -66.4(4) . . . . ?
C01G C00L C010 C01F 116.8(3) . . . . ?
C01H C00L C010 C00Q 173.3(3) . . . . ?
C01H C00L C010 C01F -3.4(4) . . . . ?
C01J C011 C01D C00Y 120.3(4) . . . . ?
C01J C011 C01D C01K -118.6(4) . . . . ?
C01J C011 C01D C01L 0.7(5) . . . . ?
C01J C015 C01A C00R 1.0(5) . . . . ?
