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#$Date: 2025-07-06 18:28:15 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717952.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_7717952
loop_
_publ_author_name
'Hameury, Sophie'
'Bousquet, Laura'
'Saffon-Merceron, Nathalie'
'Baceiredo, Antoine'
'Madec, David'
'Maerten, Eddy'
_publ_section_title
;
 Phosphine/sulfoxide-carbone, a ligand with a flexible bonding mode for
 early to late transition metals.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4142
_journal_page_last               4150
_journal_paper_doi               10.1039/d4dt03372h
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_sum            'C74 H106 Cl8 Hf2 N4 O7 P2 S2'
_chemical_formula_weight         1930.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dimap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-27 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.557(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.214(3)
_cell_length_b                   43.716(8)
_cell_length_c                   21.330(4)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      3.02
_cell_volume                     16951(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            217422
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.699
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.838
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(BRUKER-AXS)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       plate
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
; 
 Flack x determined using 11316 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.012(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2176
_refine_ls_number_reflns         36889
_refine_ls_number_restraints     1541
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                29479
_reflns_number_total             36889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03372h2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7717951--7717956.cif.'
_cod_original_cell_volume        16952(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7717952
_shelx_shelxl_version_number     2019/3
_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_min   0.601
_shelx_estimated_absorpt_t_max   0.848
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.55304(2) 0.31414(2) 0.81809(2) 0.02049(7) Uani 1 1 d . . . . .
Cl1 Cl 0.61326(12) 0.31925(5) 0.92296(10) 0.0347(5) Uani 1 1 d . . . . .
Cl2 Cl 0.50565(10) 0.26437(4) 0.84747(10) 0.0312(4) Uani 1 1 d . . . . .
Cl3 Cl 0.48965(11) 0.31130(4) 0.71242(10) 0.0286(5) Uani 1 1 d . . . . .
P1 P 0.54836(12) 0.40303(4) 0.81644(11) 0.0241(4) Uani 1 1 d . . . . .
P2 P 0.68453(10) 0.24706(4) 0.78482(9) 0.0225(4) Uani 1 1 d . . . . .
S1 S 0.44102(10) 0.35792(4) 0.85699(9) 0.0247(4) Uani 1 1 d . . . . .
S2 S 0.69890(10) 0.31396(4) 0.76930(9) 0.0225(4) Uani 1 1 d . . . . .
O1 O 0.4424(3) 0.32374(11) 0.8587(3) 0.0284(12) Uani 1 1 d . . . . .
O2 O 0.6479(3) 0.33946(11) 0.7837(2) 0.0248(11) Uani 1 1 d . . . . .
N1 N 0.4872(4) 0.43094(14) 0.8106(3) 0.0303(15) Uani 1 1 d . . . . .
N2 N 0.5970(4) 0.41812(14) 0.8760(3) 0.0308(15) Uani 1 1 d . . . . .
N3 N 0.7567(3) 0.24039(14) 0.7421(3) 0.0271(14) Uani 1 1 d . . . . .
N4 N 0.7250(3) 0.23447(14) 0.8503(3) 0.0269(14) Uani 1 1 d . . . . .
C1 C 0.5141(4) 0.36686(16) 0.8224(3) 0.0230(15) Uani 1 1 d . . . . .
C2 C 0.5122(5) 0.45771(18) 0.8473(5) 0.043(2) Uani 1 1 d . . . . .
H2A H 0.469929 0.468411 0.864390 0.051 Uiso 1 1 calc R U . . .
H2B H 0.538328 0.472191 0.820804 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5633(5) 0.44582(19) 0.8998(4) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.601524 0.461208 0.911771 0.048 Uiso 1 1 calc R U . . .
H3B H 0.535704 0.441042 0.937117 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4413(4) 0.43658(18) 0.7519(4) 0.0328(18) Uani 1 1 d . . . . .
H4 H 0.432695 0.416242 0.731273 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4786(6) 0.4569(2) 0.7043(5) 0.051(3) Uani 1 1 d . . . . .
H5A H 0.488043 0.477215 0.722702 0.076 Uiso 1 1 calc R U . . .
H5B H 0.446337 0.458927 0.666080 0.076 Uiso 1 1 calc R U . . .
H5C H 0.525304 0.447623 0.693982 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3666(5) 0.4490(2) 0.7663(5) 0.050(2) Uani 1 1 d . . . . .
H6A H 0.346759 0.436826 0.800024 0.075 Uiso 1 1 calc R U . . .
H6B H 0.333178 0.447697 0.728604 0.075 Uiso 1 1 calc R U . . .
H6C H 0.371501 0.470337 0.779716 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6515(5) 0.40091(19) 0.9153(4) 0.0347(19) Uani 1 1 d . . . . .
H7 H 0.659766 0.381008 0.893696 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7253(5) 0.4176(2) 0.9217(5) 0.047(2) Uani 1 1 d . . . . .
H8A H 0.743294 0.421066 0.879972 0.070 Uiso 1 1 calc R U . . .
H8B H 0.760990 0.405097 0.946715 0.070 Uiso 1 1 calc R U . . .
H8C H 0.719067 0.437275 0.942711 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6227(5) 0.3935(2) 0.9803(4) 0.046(2) Uani 1 1 d . . . . .
H9A H 0.620078 0.412356 1.004918 0.069 Uiso 1 1 calc R U . . .
H9B H 0.656174 0.379033 1.002571 0.069 Uiso 1 1 calc R U . . .
H9C H 0.573548 0.384376 0.974741 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6039(4) 0.40214(16) 0.7493(3) 0.0253(16) Uani 1 1 d . . . . .
C11 C 0.5771(4) 0.38550(16) 0.6961(4) 0.0286(17) Uani 1 1 d . . . . .
H11 H 0.533493 0.373664 0.697693 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6136(5) 0.38641(19) 0.6423(4) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.594176 0.376402 0.605384 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6805(5) 0.4024(2) 0.6423(4) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.707266 0.402468 0.605526 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7077(5) 0.4178(2) 0.6946(4) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.752991 0.428534 0.694049 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6687(5) 0.41768(19) 0.7483(4) 0.0353(19) Uani 1 1 d . . . . .
H15 H 0.687155 0.428468 0.784625 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4312(4) 0.3697(2) 0.9362(4) 0.0358(19) Uani 1 1 d . . . . .
C17 C 0.4190(5) 0.4009(2) 0.9491(4) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.412485 0.415497 0.916197 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4170(6) 0.4092(3) 1.0105(5) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.410510 0.430160 1.020659 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4241(7) 0.3884(3) 1.0573(5) 0.067(3) Uani 1 1 d . . . . .
H19 H 0.420138 0.394894 1.099407 0.080 Uiso 1 1 calc R U . . .
C20 C 0.4371(6) 0.3577(3) 1.0454(5) 0.064(3) Uani 1 1 d . . . . .
H20 H 0.443477 0.343430 1.078875 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4404(5) 0.3485(2) 0.9833(4) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.448994 0.327601 0.973607 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3560(4) 0.36861(17) 0.8171(4) 0.0325(18) Uani 1 1 d . . . . .
C23 C 0.2942(4) 0.37607(19) 0.8483(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.295115 0.375905 0.892913 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2300(5) 0.3839(2) 0.8118(6) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.186905 0.389410 0.832092 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2285(5) 0.3838(2) 0.7502(6) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.184170 0.389436 0.727194 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2891(5) 0.37590(19) 0.7174(5) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.286580 0.375852 0.672824 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3537(4) 0.36801(18) 0.7518(4) 0.0345(19) Uani 1 1 d . . . . .
H27 H 0.396064 0.362241 0.730793 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6517(4) 0.28388(16) 0.7826(3) 0.0222(15) Uani 1 1 d . . . . .
C29 C 0.8082(5) 0.2191(2) 0.7752(4) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.859318 0.223256 0.764301 0.048 Uiso 1 1 calc R U . . .
H29B H 0.795772 0.197669 0.763918 0.048 Uiso 1 1 calc R U . . .
C30 C 0.8001(4) 0.2245(2) 0.8442(4) 0.036(2) Uani 1 1 d . . . . .
H30A H 0.809958 0.205465 0.868345 0.043 Uiso 1 1 calc R U . . .
H30B H 0.835020 0.240446 0.860314 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7478(4) 0.23815(18) 0.6723(4) 0.0318(18) Uani 1 1 d . . . . .
H31 H 0.704676 0.251113 0.658222 0.038 Uiso 1 1 calc R U . . .
C32 C 0.8153(5) 0.2518(2) 0.6441(5) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.826832 0.271616 0.663793 0.079 Uiso 1 1 calc R U . . .
H32B H 0.805265 0.254628 0.598785 0.079 Uiso 1 1 calc R U . . .
H32C H 0.857223 0.237935 0.651512 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7330(6) 0.2062(2) 0.6472(5) 0.053(3) Uani 1 1 d . . . . .
H33A H 0.773531 0.192629 0.661512 0.079 Uiso 1 1 calc R U . . .
H33B H 0.729156 0.206706 0.601143 0.079 Uiso 1 1 calc R U . . .
H33C H 0.686903 0.198531 0.662555 0.079 Uiso 1 1 calc R U . . .
C34 C 0.6985(5) 0.2391(2) 0.9140(4) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.648384 0.248459 0.908939 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7456(6) 0.2600(3) 0.9530(5) 0.063(3) Uani 1 1 d . . . . .
H35A H 0.793220 0.250226 0.963433 0.095 Uiso 1 1 calc R U . . .
H35B H 0.721748 0.264790 0.991699 0.095 Uiso 1 1 calc R U . . .
H35C H 0.753259 0.278938 0.929596 0.095 Uiso 1 1 calc R U . . .
C36 C 0.6908(7) 0.2083(3) 0.9462(6) 0.075(4) Uani 1 1 d . . . . .
H36A H 0.657411 0.195184 0.920316 0.113 Uiso 1 1 calc R U . . .
H36B H 0.670844 0.211318 0.987395 0.113 Uiso 1 1 calc R U . . .
H36C H 0.739145 0.198464 0.951689 0.113 Uiso 1 1 calc R U . . .
C37 C 0.6101(4) 0.22139(17) 0.7605(4) 0.0297(17) Uani 1 1 d . . . . .
C38 C 0.6153(4) 0.19115(17) 0.7782(4) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.652919 0.184736 0.808119 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5651(5) 0.1700(2) 0.7519(5) 0.049(3) Uani 1 1 d . . . . .
H39 H 0.568410 0.149087 0.764187 0.059 Uiso 1 1 calc R U . . .
C40 C 0.5113(5) 0.1791(2) 0.7086(5) 0.055(3) Uani 1 1 d . . . . .
H40 H 0.477273 0.164683 0.690554 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5064(5) 0.2093(2) 0.6914(4) 0.041(2) Uani 1 1 d . . . . .
H41 H 0.468788 0.215589 0.661245 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5554(4) 0.23093(18) 0.7169(4) 0.0302(17) Uani 1 1 d . . . . .
H42 H 0.551426 0.251807 0.704831 0.036 Uiso 1 1 calc R U . . .
C43 C 0.7831(4) 0.32247(18) 0.8122(4) 0.0312(15) Uani 0.678(15) 1 d D U P A 1
C44 C 0.7913(6) 0.3527(3) 0.8350(8) 0.039(3) Uani 0.678(15) 1 d D U P A 1
H44 H 0.751585 0.366807 0.831159 0.047 Uiso 0.678(15) 1 calc R U P A 1
C45 C 0.8577(7) 0.3610(3) 0.8628(8) 0.048(3) Uani 0.678(15) 1 d D U P A 1
H45 H 0.863537 0.380877 0.880419 0.057 Uiso 0.678(15) 1 calc R U P A 1
C46 C 0.9160(7) 0.3413(3) 0.8658(8) 0.044(3) Uani 0.678(15) 1 d D U P A 1
H46 H 0.961736 0.347614 0.885439 0.053 Uiso 0.678(15) 1 calc R U P A 1
C47 C 0.9093(9) 0.3124(4) 0.8408(13) 0.039(3) Uani 0.678(15) 1 d D U P A 1
H47 H 0.950401 0.299015 0.842139 0.047 Uiso 0.678(15) 1 calc R U P A 1
C48 C 0.8419(10) 0.3029(6) 0.8137(12) 0.035(3) Uani 0.678(15) 1 d D U P A 1
H48 H 0.836582 0.283003 0.796176 0.042 Uiso 0.678(15) 1 calc R U P A 1
C43' C 0.7831(4) 0.32247(18) 0.8122(4) 0.0312(15) Uani 0.322(15) 1 d D U P A 2
C44' C 0.7852(13) 0.3423(7) 0.8640(13) 0.042(3) Uani 0.322(15) 1 d D U P A 2
H44' H 0.741239 0.352079 0.874928 0.051 Uiso 0.322(15) 1 calc R U P A 2
C45' C 0.8492(13) 0.3477(7) 0.8990(15) 0.046(4) Uani 0.322(15) 1 d D U P A 2
H45' H 0.851307 0.362386 0.931870 0.055 Uiso 0.322(15) 1 calc R U P A 2
C46' C 0.9108(14) 0.3311(7) 0.8851(17) 0.045(4) Uani 0.322(15) 1 d D U P A 2
H46' H 0.957423 0.336290 0.904706 0.054 Uiso 0.322(15) 1 calc R U P A 2
C47' C 0.9052(19) 0.3072(9) 0.843(3) 0.042(4) Uani 0.322(15) 1 d D U P A 2
H47' H 0.944934 0.293240 0.840537 0.050 Uiso 0.322(15) 1 calc R U P A 2
C48' C 0.842(2) 0.3034(12) 0.805(3) 0.035(3) Uani 0.322(15) 1 d D U P A 2
H48' H 0.838851 0.287732 0.774065 0.042 Uiso 0.322(15) 1 calc R U P A 2
C49 C 0.7219(4) 0.31964(18) 0.6897(4) 0.0297(17) Uani 1 1 d . . . . .
C50 C 0.6706(5) 0.30975(19) 0.6441(4) 0.037(2) Uani 1 1 d . . . . .
H50 H 0.626330 0.300197 0.655060 0.045 Uiso 1 1 calc R U . . .
C51 C 0.6855(6) 0.3141(2) 0.5812(4) 0.048(2) Uani 1 1 d . . . . .
H51 H 0.650213 0.307737 0.549182 0.058 Uiso 1 1 calc R U . . .
C52 C 0.7473(7) 0.3270(3) 0.5651(5) 0.058(3) Uani 1 1 d . . . . .
H52 H 0.756818 0.329320 0.522065 0.070 Uiso 1 1 calc R U . . .
C53 C 0.7982(7) 0.3371(3) 0.6117(6) 0.066(3) Uani 1 1 d . . . . .
H53 H 0.842520 0.346357 0.600056 0.079 Uiso 1 1 calc R U . . .
C54 C 0.7859(5) 0.3340(2) 0.6747(5) 0.048(2) Uani 1 1 d . . . . .
H54 H 0.820296 0.341431 0.706389 0.057 Uiso 1 1 calc R U . . .
Hf2 Hf 0.55117(2) 0.30884(2) 0.31512(2) 0.02084(7) Uani 1 1 d . . . . .
Cl4 Cl 0.60474(12) 0.31334(5) 0.42254(10) 0.0319(5) Uani 1 1 d . . . . .
Cl5 Cl 0.50312(11) 0.25895(4) 0.34242(10) 0.0329(4) Uani 1 1 d . . . . .
Cl6 Cl 0.49173(11) 0.30698(5) 0.20807(10) 0.0292(5) Uani 1 1 d . . . . .
P3 P 0.54584(12) 0.39776(4) 0.31531(11) 0.0238(4) Uani 1 1 d . . . . .
P4 P 0.68501(10) 0.24236(4) 0.28276(9) 0.0238(4) Uani 1 1 d . . . . .
S3 S 0.43794(10) 0.35225(4) 0.35303(9) 0.0237(4) Uani 1 1 d . . . . .
S4 S 0.69972(10) 0.30906(4) 0.27140(9) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.4385(3) 0.31816(11) 0.3520(3) 0.0270(12) Uani 1 1 d . . . . .
O4 O 0.6495(3) 0.33476(11) 0.2875(2) 0.0246(11) Uani 1 1 d . . . . .
N5 N 0.4844(4) 0.42595(14) 0.3084(3) 0.0296(14) Uani 1 1 d . . . . .
N6 N 0.5926(3) 0.41264(14) 0.3766(3) 0.0293(14) Uani 1 1 d . . . . .
N7 N 0.7572(3) 0.23703(15) 0.2395(3) 0.0292(14) Uani 1 1 d . . . . .
N8 N 0.7264(3) 0.23023(14) 0.3485(3) 0.0286(14) Uani 1 1 d . . . . .
C55 C 0.5123(4) 0.36176(15) 0.3203(3) 0.0211(15) Uani 1 1 d . . . . .
C56 C 0.5098(5) 0.45262(18) 0.3449(4) 0.040(2) Uani 1 1 d . . . . .
H56A H 0.467374 0.463612 0.361146 0.049 Uiso 1 1 calc R U . . .
H56B H 0.536499 0.466848 0.318289 0.049 Uiso 1 1 calc R U . . .
C57 C 0.5599(5) 0.44115(18) 0.3983(4) 0.039(2) Uani 1 1 d . . . . .
H57A H 0.598711 0.456392 0.409406 0.047 Uiso 1 1 calc R U . . .
H57B H 0.531756 0.437270 0.435733 0.047 Uiso 1 1 calc R U . . .
C58 C 0.4405(4) 0.43124(18) 0.2485(4) 0.0326(18) Uani 1 1 d . . . . .
H58 H 0.431626 0.410831 0.228224 0.039 Uiso 1 1 calc R U . . .
C59 C 0.3658(5) 0.4446(2) 0.2613(5) 0.046(2) Uani 1 1 d . . . . .
H59A H 0.343001 0.432097 0.293011 0.068 Uiso 1 1 calc R U . . .
H59B H 0.334171 0.444598 0.222431 0.068 Uiso 1 1 calc R U . . .
H59C H 0.372001 0.465560 0.276815 0.068 Uiso 1 1 calc R U . . .
C60 C 0.4799(6) 0.4513(2) 0.2016(5) 0.046(2) Uani 1 1 d . . . . .
H60A H 0.492245 0.471114 0.221028 0.069 Uiso 1 1 calc R U . . .
H60B H 0.447359 0.454502 0.163820 0.069 Uiso 1 1 calc R U . . .
H60C H 0.524996 0.441084 0.190173 0.069 Uiso 1 1 calc R U . . .
C61 C 0.6453(4) 0.39542(19) 0.4163(4) 0.0333(18) Uani 1 1 d . . . . .
H61 H 0.652452 0.375244 0.395495 0.040 Uiso 1 1 calc R U . . .
C62 C 0.6176(5) 0.3889(2) 0.4810(4) 0.046(2) Uani 1 1 d . . . . .
H62A H 0.616322 0.408024 0.504990 0.068 Uiso 1 1 calc R U . . .
H62B H 0.650641 0.374356 0.503363 0.068 Uiso 1 1 calc R U . . .
H62C H 0.567943 0.380233 0.476261 0.068 Uiso 1 1 calc R U . . .
C63 C 0.7195(5) 0.4111(2) 0.4229(5) 0.050(2) Uani 1 1 d . . . . .
H63A H 0.738392 0.413783 0.381179 0.075 Uiso 1 1 calc R U . . .
H63B H 0.753891 0.398425 0.448811 0.075 Uiso 1 1 calc R U . . .
H63C H 0.714337 0.431072 0.442779 0.075 Uiso 1 1 calc R U . . .
C64 C 0.6034(4) 0.39735(15) 0.2491(3) 0.0233(15) Uani 1 1 d . . . . .
C65 C 0.6654(5) 0.41448(19) 0.2510(4) 0.0348(19) Uani 1 1 d . . . . .
H65 H 0.679761 0.425768 0.287807 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7087(5) 0.4156(2) 0.1985(5) 0.048(2) Uani 1 1 d . . . . .
H66 H 0.753717 0.426626 0.200516 0.058 Uiso 1 1 calc R U . . .
C67 C 0.6848(5) 0.4006(2) 0.1445(4) 0.042(2) Uani 1 1 d . . . . .
H67 H 0.711840 0.402232 0.107959 0.050 Uiso 1 1 calc R U . . .
C68 C 0.6213(5) 0.38307(19) 0.1432(4) 0.037(2) Uani 1 1 d . . . . .
H68 H 0.605588 0.372360 0.105975 0.044 Uiso 1 1 calc R U . . .
C69 C 0.5811(4) 0.38110(17) 0.1953(4) 0.0303(17) Uani 1 1 d . . . . .
H69 H 0.538189 0.368707 0.194541 0.036 Uiso 1 1 calc R U . . .
C70 C 0.4275(4) 0.3621(2) 0.4323(4) 0.0337(19) Uani 1 1 d . . . . .
C71 C 0.4328(5) 0.3394(3) 0.4774(5) 0.054(3) Uani 1 1 d . . . . .
H71 H 0.439238 0.318612 0.465647 0.064 Uiso 1 1 calc R U . . .
C72 C 0.4285(7) 0.3474(3) 0.5406(6) 0.074(4) Uani 1 1 d . . . . .
H72 H 0.431151 0.332109 0.572221 0.089 Uiso 1 1 calc R U . . .
C73 C 0.4206(7) 0.3767(4) 0.5560(5) 0.078(4) Uani 1 1 d . . . . .
H73 H 0.416470 0.382060 0.598831 0.093 Uiso 1 1 calc R U . . .
C74 C 0.4183(6) 0.3992(3) 0.5119(5) 0.060(3) Uani 1 1 d . . . . .
H74 H 0.416060 0.419968 0.524555 0.072 Uiso 1 1 calc R U . . .
C75 C 0.4192(5) 0.3922(2) 0.4490(5) 0.045(2) Uani 1 1 d . . . . .
H75 H 0.414163 0.407737 0.417996 0.054 Uiso 1 1 calc R U . . .
C76 C 0.3534(4) 0.36426(17) 0.3136(4) 0.0289(17) Uani 1 1 d . . . . .
C77 C 0.2933(4) 0.3728(2) 0.3447(5) 0.042(2) Uani 1 1 d . . . . .
H77 H 0.295366 0.372968 0.389337 0.051 Uiso 1 1 calc R U . . .
C78 C 0.2279(5) 0.3813(2) 0.3097(5) 0.052(3) Uani 1 1 d . . . . .
H78 H 0.185921 0.387829 0.330380 0.063 Uiso 1 1 calc R U . . .
C79 C 0.2264(5) 0.3801(2) 0.2458(5) 0.050(3) Uani 1 1 d . . . . .
H79 H 0.182653 0.385888 0.222183 0.060 Uiso 1 1 calc R U . . .
C80 C 0.2869(5) 0.37055(19) 0.2140(4) 0.041(2) Uani 1 1 d . . . . .
H80 H 0.284061 0.369669 0.169454 0.050 Uiso 1 1 calc R U . . .
C81 C 0.3517(4) 0.36231(18) 0.2481(4) 0.0338(19) Uani 1 1 d . . . . .
H81 H 0.393453 0.355568 0.227422 0.041 Uiso 1 1 calc R U . . .
C82 C 0.6503(4) 0.27886(16) 0.2805(3) 0.0221(15) Uani 1 1 d . . . . .
C83 C 0.8114(5) 0.2167(2) 0.2742(4) 0.040(2) Uani 1 1 d . . . . .
H83A H 0.861876 0.221310 0.262272 0.048 Uiso 1 1 calc R U . . .
H83B H 0.800410 0.194976 0.264417 0.048 Uiso 1 1 calc R U . . .
C84 C 0.8043(4) 0.2229(2) 0.3427(4) 0.037(2) Uani 1 1 d . . . . .
H84A H 0.818695 0.204695 0.368132 0.044 Uiso 1 1 calc R U . . .
H84B H 0.835902 0.240325 0.356837 0.044 Uiso 1 1 calc R U . . .
C85 C 0.7496(5) 0.23421(18) 0.1713(4) 0.0340(18) Uani 1 1 d . . . . .
H85 H 0.705009 0.246113 0.156203 0.041 Uiso 1 1 calc R U . . .
C86 C 0.8157(5) 0.2485(2) 0.1421(5) 0.047(2) Uani 1 1 d . . . . .
H86A H 0.822530 0.269479 0.157566 0.070 Uiso 1 1 calc R U . . .
H86B H 0.807277 0.248768 0.096276 0.070 Uiso 1 1 calc R U . . .
H86C H 0.859829 0.236444 0.153695 0.070 Uiso 1 1 calc R U . . .
C87 C 0.7386(6) 0.2012(2) 0.1486(4) 0.051(3) Uani 1 1 d . . . . .
H87A H 0.784603 0.189828 0.156297 0.077 Uiso 1 1 calc R U . . .
H87B H 0.724463 0.201189 0.103516 0.077 Uiso 1 1 calc R U . . .
H87C H 0.699750 0.191562 0.171460 0.077 Uiso 1 1 calc R U . . .
C88 C 0.6980(5) 0.2341(2) 0.4116(4) 0.038(2) Uani 1 1 d . . . . .
H88 H 0.646526 0.241975 0.405921 0.045 Uiso 1 1 calc R U . . .
C89 C 0.7424(6) 0.2570(2) 0.4500(4) 0.054(3) Uani 1 1 d . . . . .
H89A H 0.788324 0.247553 0.466620 0.081 Uiso 1 1 calc R U . . .
H89B H 0.714170 0.264025 0.484942 0.081 Uiso 1 1 calc R U . . .
H89C H 0.753699 0.274536 0.423555 0.081 Uiso 1 1 calc R U . . .
C90 C 0.6954(7) 0.2035(3) 0.4439(5) 0.071(3) Uani 1 1 d . . . . .
H90A H 0.662868 0.189709 0.418948 0.107 Uiso 1 1 calc R U . . .
H90B H 0.676711 0.206155 0.485664 0.107 Uiso 1 1 calc R U . . .
H90C H 0.745039 0.194766 0.448139 0.107 Uiso 1 1 calc R U . . .
C91 C 0.6124(4) 0.21605(18) 0.2589(4) 0.0306(17) Uani 1 1 d . . . . .
C92 C 0.6174(5) 0.18613(18) 0.2792(5) 0.040(2) Uani 1 1 d . . . . .
H92 H 0.654741 0.180059 0.309763 0.048 Uiso 1 1 calc R U . . .
C93 C 0.5660(5) 0.1648(2) 0.2538(5) 0.049(3) Uani 1 1 d . . . . .
H93 H 0.568030 0.144225 0.267924 0.059 Uiso 1 1 calc R U . . .
C94 C 0.5126(5) 0.1735(2) 0.2085(6) 0.056(3) Uani 1 1 d . . . . .
H94 H 0.479025 0.158740 0.191025 0.068 Uiso 1 1 calc R U . . .
C95 C 0.5076(5) 0.2032(2) 0.1888(5) 0.049(2) Uani 1 1 d . . . . .
H95 H 0.470395 0.209053 0.157895 0.058 Uiso 1 1 calc R U . . .
C96 C 0.5565(5) 0.2247(2) 0.2135(4) 0.038(2) Uani 1 1 d . . . . .
H96 H 0.552712 0.245390 0.200017 0.046 Uiso 1 1 calc R U . . .
C97 C 0.7827(4) 0.31569(17) 0.3178(4) 0.0274(16) Uani 1 1 d . . . . .
C98 C 0.7840(5) 0.3366(2) 0.3655(4) 0.047(2) Uani 1 1 d . . . . .
H98 H 0.740090 0.347019 0.374559 0.056 Uiso 1 1 calc R U . . .
C99 C 0.8479(5) 0.3428(3) 0.4004(5) 0.055(3) Uani 1 1 d . . . . .
H99 H 0.848975 0.358022 0.432275 0.066 Uiso 1 1 calc R U . . .
C100 C 0.9110(5) 0.3267(2) 0.3887(5) 0.044(2) Uani 1 1 d . . . . .
H100 H 0.955187 0.330657 0.413315 0.052 Uiso 1 1 calc R U . . .
C101 C 0.9108(5) 0.3053(2) 0.3426(5) 0.040(2) Uani 1 1 d . . . . .
H101 H 0.954590 0.294445 0.335005 0.048 Uiso 1 1 calc R U . . .
C102 C 0.8468(4) 0.29943(19) 0.3071(4) 0.0347(19) Uani 1 1 d . . . . .
H102 H 0.846110 0.284274 0.275126 0.042 Uiso 1 1 calc R U . . .
C103 C 0.7248(4) 0.31704(17) 0.1936(4) 0.0279(17) Uani 1 1 d . . . . .
C104 C 0.6777(5) 0.30638(18) 0.1456(4) 0.0320(18) Uani 1 1 d . . . . .
H104 H 0.635654 0.294625 0.154170 0.038 Uiso 1 1 calc R U . . .
C105 C 0.6935(5) 0.3133(2) 0.0841(4) 0.039(2) Uani 1 1 d . . . . .
H105 H 0.661077 0.306759 0.050064 0.046 Uiso 1 1 calc R U . . .
C106 C 0.7552(5) 0.3294(2) 0.0727(4) 0.044(2) Uani 1 1 d . . . . .
H106 H 0.766551 0.333087 0.030475 0.053 Uiso 1 1 calc R U . . .
C107 C 0.8011(6) 0.3403(2) 0.1202(5) 0.050(2) Uani 1 1 d . . . . .
H107 H 0.843242 0.351867 0.110889 0.060 Uiso 1 1 calc R U . . .
C108 C 0.7867(5) 0.3346(2) 0.1819(4) 0.038(2) Uani 1 1 d . . . . .
H108 H 0.817893 0.342388 0.215522 0.046 Uiso 1 1 calc R U . . .
Hf3 Hf -0.00121(6) 0.54399(6) 0.27933(8) 0.0523(4) Uani 0.740(7) 1 d D U P B 1
Cl7 Cl 0.0630(4) 0.57718(16) 0.3554(3) 0.078(2) Uani 0.740(7) 1 d D U P B 1
Cl8 Cl 0.0483(2) 0.57327(13) 0.1949(2) 0.0770(15) Uani 0.740(7) 1 d D U P B 1
Cl9 Cl -0.1151(3) 0.56932(15) 0.2808(4) 0.0926(19) Uani 0.740(7) 1 d D U P B 1
Cl10 Cl -0.0491(3) 0.50599(14) 0.2039(3) 0.0730(16) Uani 0.740(7) 1 d D U P B 1
Cl11 Cl -0.0275(3) 0.50941(17) 0.3655(3) 0.0870(17) Uani 0.740(7) 1 d D U P B 1
O5 O 0.0998(5) 0.5165(2) 0.2786(5) 0.059(2) Uani 0.740(7) 1 d D U P B 1
C109 C 0.1037(8) 0.4834(3) 0.2865(9) 0.074(4) Uani 0.740(7) 1 d D U P B 1
H109 H 0.058942 0.473592 0.267143 0.089 Uiso 0.740(7) 1 calc R U P B 1
H110 H 0.108358 0.478034 0.331666 0.089 Uiso 0.740(7) 1 calc R U P B 1
C110 C 0.1691(8) 0.4735(3) 0.2551(9) 0.072(4) Uani 0.740(7) 1 d D U P B 1
H111 H 0.156754 0.469399 0.209999 0.086 Uiso 0.740(7) 1 calc R U P B 1
H112 H 0.190177 0.454693 0.274862 0.086 Uiso 0.740(7) 1 calc R U P B 1
C111 C 0.2218(7) 0.4995(3) 0.2631(10) 0.060(4) Uani 0.740(7) 1 d D U P B 1
H113 H 0.252364 0.501117 0.226373 0.072 Uiso 0.740(7) 1 calc R U P B 1
H114 H 0.254650 0.496758 0.301407 0.072 Uiso 0.740(7) 1 calc R U P B 1
C112 C 0.1749(6) 0.5275(3) 0.2684(10) 0.066(4) Uani 0.740(7) 1 d D U P B 1
H115 H 0.193665 0.540304 0.304199 0.080 Uiso 0.740(7) 1 calc R U P B 1
H116 H 0.174947 0.539814 0.229517 0.080 Uiso 0.740(7) 1 calc R U P B 1
Hf3' Hf -0.0087(3) 0.5567(2) 0.2715(3) 0.0820(13) Uani 0.260(7) 1 d D U P B 2
Cl7' Cl 0.0512(12) 0.5894(4) 0.3507(8) 0.082(5) Uani 0.260(7) 1 d D U P B 2
Cl8' Cl 0.0274(11) 0.5895(4) 0.1877(6) 0.133(7) Uani 0.260(7) 1 d D U P B 2
Cl9' Cl -0.1244(9) 0.5795(6) 0.2795(13) 0.188(11) Uani 0.260(7) 1 d D U P B 2
Cl20 Cl -0.0533(12) 0.5197(4) 0.1933(7) 0.109(7) Uani 0.260(7) 1 d D U P B 2
Cl21 Cl -0.0236(15) 0.5190(5) 0.3539(9) 0.136(9) Uani 0.260(7) 1 d D U P B 2
O5' O 0.0986(9) 0.5347(6) 0.2646(10) 0.090(5) Uani 0.260(7) 1 d D U P B 2
C209 C 0.134(2) 0.5283(10) 0.2064(13) 0.090(6) Uani 0.260(7) 1 d D U P B 2
H209 H 0.163026 0.546104 0.193718 0.108 Uiso 0.260(7) 1 calc R U P B 2
H210 H 0.096645 0.523419 0.172089 0.108 Uiso 0.260(7) 1 calc R U P B 2
C210 C 0.182(2) 0.5018(9) 0.2200(18) 0.080(6) Uani 0.260(7) 1 d D U P B 2
H211 H 0.229205 0.504432 0.199948 0.096 Uiso 0.260(7) 1 calc R U P B 2
H212 H 0.158167 0.482834 0.203742 0.096 Uiso 0.260(7) 1 calc R U P B 2
C211 C 0.195(3) 0.5002(8) 0.2896(18) 0.073(6) Uani 0.260(7) 1 d D U P B 2
H213 H 0.248193 0.501158 0.301777 0.088 Uiso 0.260(7) 1 calc R U P B 2
H214 H 0.174748 0.480995 0.305910 0.088 Uiso 0.260(7) 1 calc R U P B 2
C212 C 0.1557(18) 0.5276(10) 0.3152(14) 0.078(6) Uani 0.260(7) 1 d D U P B 2
H215 H 0.133121 0.522403 0.354879 0.094 Uiso 0.260(7) 1 calc R U P B 2
H216 H 0.189868 0.544971 0.322712 0.094 Uiso 0.260(7) 1 calc R U P B 2
Hf4 Hf 0.30656(17) 0.51016(7) 0.00632(16) 0.0450(4) Uani 0.705(11) 1 d . U P C 1
Cl12 Cl 0.3144(13) 0.4683(4) 0.0899(10) 0.087(4) Uani 0.705(11) 1 d . U P C 1
Cl13 Cl 0.2850(10) 0.4656(4) -0.0709(10) 0.079(3) Uani 0.705(11) 1 d . U P C 1
Cl14 Cl 0.4354(6) 0.5143(2) -0.0078(7) 0.102(3) Uani 0.705(11) 1 d . U P C 1
Cl15 Cl 0.3108(8) 0.5460(3) 0.0866(7) 0.085(3) Uani 0.705(11) 1 d . U P C 1
Cl16 Cl 0.2809(15) 0.5447(5) -0.0737(10) 0.083(4) Uani 0.705(11) 1 d . U P C 1
O6 O 0.1890(5) 0.5054(2) 0.0179(4) 0.078(2) Uani 0.705(11) 1 d D U P C 1
C113 C 0.1578(8) 0.5089(5) 0.0813(8) 0.086(3) Uani 0.705(11) 1 d D U P C 1
H117 H 0.183766 0.495435 0.112753 0.103 Uiso 0.705(11) 1 calc R U P C 1
H118 H 0.161349 0.530303 0.096053 0.103 Uiso 0.705(11) 1 calc R U P C 1
C114 C 0.0809(9) 0.4995(6) 0.0700(8) 0.099(4) Uani 0.705(11) 1 d D U P C 1
H119 H 0.049177 0.509917 0.099476 0.118 Uiso 0.705(11) 1 calc R U P C 1
H120 H 0.075529 0.477137 0.074543 0.118 Uiso 0.705(11) 1 calc R U P C 1
C115 C 0.0617(8) 0.5095(6) 0.0030(8) 0.095(4) Uani 0.705(11) 1 d D U P C 1
H121 H 0.019692 0.497558 -0.015724 0.114 Uiso 0.705(11) 1 calc R U P C 1
H122 H 0.049040 0.531518 0.001150 0.114 Uiso 0.705(11) 1 calc R U P C 1
C116 C 0.1286(8) 0.5034(5) -0.0298(8) 0.084(3) Uani 0.705(11) 1 d D U P C 1
H123 H 0.126529 0.482799 -0.049057 0.100 Uiso 0.705(11) 1 calc R U P C 1
H124 H 0.134468 0.518760 -0.063302 0.100 Uiso 0.705(11) 1 calc R U P C 1
Hf4' Hf 0.3078(5) 0.5006(3) 0.0045(4) 0.0566(14) Uani 0.295(11) 1 d . U P C 2
Cl22 Cl 0.326(3) 0.4745(7) 0.087(2) 0.060(5) Uani 0.295(11) 1 d . U P C 2
Cl23 Cl 0.299(2) 0.4702(9) -0.071(2) 0.073(6) Uani 0.295(11) 1 d . U P C 2
Cl24 Cl 0.4364(15) 0.4996(6) -0.0047(15) 0.096(6) Uani 0.295(11) 1 d . U P C 2
Cl25 Cl 0.296(2) 0.5499(7) 0.0844(19) 0.074(6) Uani 0.295(11) 1 d . U P C 2
Cl26 Cl 0.270(4) 0.5484(11) -0.077(3) 0.075(6) Uani 0.295(11) 1 d . U P C 2
O6' O 0.1890(5) 0.5054(2) 0.0179(4) 0.078(2) Uani 0.295(11) 1 d D U P C 2
C213 C 0.1444(16) 0.4761(7) 0.008(2) 0.086(4) Uani 0.295(11) 1 d D U P C 2
H217 H 0.143659 0.469305 -0.036321 0.103 Uiso 0.295(11) 1 calc R U P C 2
H218 H 0.164788 0.459456 0.035374 0.103 Uiso 0.295(11) 1 calc R U P C 2
C214 C 0.0716(18) 0.4847(9) 0.025(3) 0.092(4) Uani 0.295(11) 1 d D U P C 2
H219 H 0.054766 0.470794 0.057854 0.111 Uiso 0.295(11) 1 calc R U P C 2
H220 H 0.036236 0.483498 -0.012063 0.111 Uiso 0.295(11) 1 calc R U P C 2
C215 C 0.077(2) 0.5171(8) 0.049(2) 0.093(4) Uani 0.295(11) 1 d D U P C 2
H221 H 0.029696 0.528264 0.041497 0.112 Uiso 0.295(11) 1 calc R U P C 2
H222 H 0.091450 0.517732 0.094838 0.112 Uiso 0.295(11) 1 calc R U P C 2
C216 C 0.1357(17) 0.5296(7) 0.011(2) 0.087(4) Uani 0.295(11) 1 d D U P C 2
H223 H 0.118002 0.532301 -0.033838 0.105 Uiso 0.295(11) 1 calc R U P C 2
H224 H 0.155453 0.549193 0.027544 0.105 Uiso 0.295(11) 1 calc R U P C 2
O7 O 0.6803(8) 0.5000(3) 0.8355(8) 0.127(5) Uani 1 1 d . . . . .
C117 C 0.7562(18) 0.5038(4) 0.8573(10) 0.156(11) Uani 1 1 d . . . . .
H125 H 0.778224 0.483753 0.869321 0.187 Uiso 1 1 calc R U . . .
H126 H 0.760122 0.517445 0.894317 0.187 Uiso 1 1 calc R U . . .
C118 C 0.7942(7) 0.5171(4) 0.8056(10) 0.110(6) Uani 1 1 d . . . . .
H127 H 0.847133 0.511906 0.808442 0.131 Uiso 1 1 calc R U . . .
H128 H 0.788494 0.539660 0.804266 0.131 Uiso 1 1 calc R U . . .
C119 C 0.7554(9) 0.5025(3) 0.7511(8) 0.083(4) Uani 1 1 d . . . . .
H129 H 0.774878 0.481739 0.743849 0.100 Uiso 1 1 calc R U . . .
H130 H 0.759182 0.514897 0.712567 0.100 Uiso 1 1 calc R U . . .
C120 C 0.6782(9) 0.5013(3) 0.7702(10) 0.089(5) Uani 1 1 d . . . . .
H131 H 0.650890 0.519655 0.754954 0.106 Uiso 1 1 calc R U . . .
H132 H 0.653018 0.482953 0.751995 0.106 Uiso 1 1 calc R U . . .
O14 O 0.9106(10) 0.4023(4) 0.0315(9) 0.188(5) Uani 1 1 d D U . . .
C121 C 0.8605(12) 0.4110(4) 0.0711(11) 0.151(5) Uani 1 1 d D U . . .
H137 H 0.874740 0.403317 0.113806 0.181 Uiso 1 1 calc R U . . .
H138 H 0.812166 0.401931 0.057639 0.181 Uiso 1 1 calc R U . . .
C122 C 0.8546(12) 0.4423(4) 0.0724(11) 0.157(5) Uani 1 1 d D U . . .
H133 H 0.875623 0.450368 0.112931 0.188 Uiso 1 1 calc R U . . .
H134 H 0.802348 0.448506 0.067012 0.188 Uiso 1 1 calc R U . . .
C123 C 0.8936(13) 0.4534(4) 0.0230(12) 0.165(6) Uani 1 1 d D U . . .
H141 H 0.859858 0.463171 -0.009233 0.197 Uiso 1 1 calc R U . . .
H142 H 0.930604 0.468646 0.038443 0.197 Uiso 1 1 calc R U . . .
C124 C 0.9278(14) 0.4281(5) -0.0020(12) 0.183(6) Uani 1 1 d D U . . .
H139 H 0.910932 0.425532 -0.046681 0.219 Uiso 1 1 calc R U . . .
H140 H 0.981751 0.431161 0.000453 0.219 Uiso 1 1 calc R U . . .
O13 O 0.8840(8) 0.6021(3) 0.0253(7) 0.141(4) Uani 1 1 d D U . . .
C147 C 0.9121(12) 0.5820(4) -0.0187(11) 0.156(5) Uani 1 1 d D U . . .
H173 H 0.966365 0.583437 -0.018186 0.187 Uiso 1 1 calc R U . . .
H174 H 0.891121 0.586527 -0.061650 0.187 Uiso 1 1 calc R U . . .
C148 C 0.8884(14) 0.5510(4) 0.0027(11) 0.173(6) Uani 1 1 d D U . . .
H175 H 0.849621 0.542643 -0.027134 0.207 Uiso 1 1 calc R U . . .
H176 H 0.930637 0.536721 0.004721 0.207 Uiso 1 1 calc R U . . .
C149 C 0.8602(15) 0.5546(5) 0.0647(11) 0.179(6) Uani 1 1 d D U . . .
H177 H 0.806870 0.550040 0.063747 0.214 Uiso 1 1 calc R U . . .
H178 H 0.886503 0.541115 0.095801 0.214 Uiso 1 1 calc R U . . .
C150 C 0.8741(14) 0.5861(5) 0.0789(11) 0.166(5) Uani 1 1 d D U . . .
H179 H 0.832045 0.594811 0.100223 0.199 Uiso 1 1 calc R U . . .
H180 H 0.918581 0.587897 0.107761 0.199 Uiso 1 1 calc R U . . .
C131 C 0.623(2) 0.1371(7) 0.5557(12) 0.161(6) Uani 0.693(14) 1 d D U P D 1
H143 H 0.639442 0.157781 0.569372 0.194 Uiso 0.693(14) 1 calc R U P D 1
H144 H 0.569467 0.137448 0.544557 0.194 Uiso 0.693(14) 1 calc R U P D 1
O12 O 0.6413(13) 0.1153(5) 0.6008(9) 0.153(6) Uani 0.693(14) 1 d D U P D 1
C133 C 0.6636(19) 0.0874(6) 0.5810(12) 0.155(7) Uani 0.693(14) 1 d D U P D 1
H147 H 0.621768 0.073097 0.574342 0.186 Uiso 0.693(14) 1 calc R U P D 1
H148 H 0.701180 0.078295 0.610901 0.186 Uiso 0.693(14) 1 calc R U P D 1
C134 C 0.694(2) 0.0956(7) 0.5227(12) 0.163(6) Uani 0.693(14) 1 d D U P D 1
H149 H 0.680220 0.080239 0.489940 0.196 Uiso 0.693(14) 1 calc R U P D 1
H150 H 0.748456 0.096479 0.528079 0.196 Uiso 0.693(14) 1 calc R U P D 1
C135 C 0.663(2) 0.1262(7) 0.5045(12) 0.165(6) Uani 0.693(14) 1 d D U P D 1
H151 H 0.703835 0.140565 0.496315 0.198 Uiso 0.693(14) 1 calc R U P D 1
H152 H 0.630679 0.124506 0.465904 0.198 Uiso 0.693(14) 1 calc R U P D 1
C231 C 0.612(3) 0.1282(17) 0.570(2) 0.161(6) Uani 0.307(14) 1 d D U P D 2
H335 H 0.581262 0.144545 0.586481 0.193 Uiso 0.307(14) 1 calc R U P D 2
H336 H 0.602588 0.108595 0.590950 0.193 Uiso 0.307(14) 1 calc R U P D 2
O12' O 0.686(3) 0.1357(11) 0.573(2) 0.162(6) Uani 0.307(14) 1 d D U P D 2
C233 C 0.728(3) 0.1239(17) 0.528(3) 0.164(7) Uani 0.307(14) 1 d D U P D 2
H339 H 0.762770 0.108134 0.545231 0.196 Uiso 0.307(14) 1 calc R U P D 2
H340 H 0.756379 0.140094 0.507202 0.196 Uiso 0.307(14) 1 calc R U P D 2
C234 C 0.672(3) 0.1108(16) 0.485(2) 0.163(7) Uani 0.307(14) 1 d D U P D 2
H341 H 0.669918 0.088308 0.490262 0.195 Uiso 0.307(14) 1 calc R U P D 2
H342 H 0.682558 0.115303 0.440706 0.195 Uiso 0.307(14) 1 calc R U P D 2
C235 C 0.602(3) 0.1256(17) 0.502(2) 0.162(7) Uani 0.307(14) 1 d D U P D 2
H343 H 0.595310 0.145988 0.481745 0.194 Uiso 0.307(14) 1 calc R U P D 2
H344 H 0.558595 0.112685 0.489173 0.194 Uiso 0.307(14) 1 calc R U P D 2
C136 C 0.5563(8) 0.2402(5) 0.5368(9) 0.127(5) Uani 1 1 d D U . . .
H153 H 0.593636 0.246889 0.507918 0.152 Uiso 1 1 calc R U . . .
H154 H 0.582196 0.234185 0.577103 0.152 Uiso 1 1 calc R U . . .
C137 C 0.5170(9) 0.2145(5) 0.5104(10) 0.144(5) Uani 1 1 d D U . . .
H155 H 0.527085 0.195765 0.535590 0.173 Uiso 1 1 calc R U . . .
H156 H 0.529533 0.210705 0.466554 0.173 Uiso 1 1 calc R U . . .
O10 O 0.4350(8) 0.2249(4) 0.5134(8) 0.170(5) Uani 1 1 d D U . . .
C139 C 0.4396(9) 0.2589(5) 0.5150(10) 0.140(5) Uani 1 1 d D U . . .
H159 H 0.439057 0.267218 0.471746 0.168 Uiso 1 1 calc R U . . .
H160 H 0.397242 0.267562 0.535927 0.168 Uiso 1 1 calc R U . . .
C140 C 0.5045(9) 0.2664(5) 0.5479(8) 0.132(5) Uani 1 1 d D U . . .
H161 H 0.496846 0.268577 0.593264 0.159 Uiso 1 1 calc R U . . .
H162 H 0.524403 0.285855 0.532353 0.159 Uiso 1 1 calc R U . . .
C141 C 0.597(2) 0.5013(6) 0.1037(19) 0.130(5) Uani 0.663(15) 1 d D U P E 1
H163 H 0.621422 0.499848 0.146253 0.156 Uiso 0.663(15) 1 calc R U P E 1
H164 H 0.545644 0.508486 0.106819 0.156 Uiso 0.663(15) 1 calc R U P E 1
C142 C 0.5993(14) 0.4723(5) 0.0703(13) 0.127(5) Uani 0.663(15) 1 d D U P E 1
H165 H 0.595632 0.455027 0.099987 0.153 Uiso 0.663(15) 1 calc R U P E 1
H166 H 0.557675 0.470907 0.038237 0.153 Uiso 0.663(15) 1 calc R U P E 1
O11 O 0.6658(11) 0.4711(4) 0.0417(9) 0.128(5) Uani 0.663(15) 1 d D U P E 1
C144 C 0.6950(16) 0.5007(5) 0.0419(17) 0.134(5) Uani 0.663(15) 1 d D U P E 1
H169 H 0.709108 0.506256 -0.000750 0.160 Uiso 0.663(15) 1 calc R U P E 1
H170 H 0.739325 0.501896 0.071097 0.160 Uiso 0.663(15) 1 calc R U P E 1
C145 C 0.6382(18) 0.5213(5) 0.0620(16) 0.135(5) Uani 0.663(15) 1 d D U P E 1
H171 H 0.606445 0.528710 0.025799 0.162 Uiso 0.663(15) 1 calc R U P E 1
H172 H 0.659928 0.539071 0.085197 0.162 Uiso 0.663(15) 1 calc R U P E 1
C241 C 0.655(4) 0.4793(10) 0.070(3) 0.131(5) Uani 0.337(15) 1 d D U P E 2
H253 H 0.696963 0.477922 0.101742 0.157 Uiso 0.337(15) 1 calc R U P E 2
H254 H 0.639927 0.458418 0.056531 0.157 Uiso 0.337(15) 1 calc R U P E 2
C242 C 0.672(4) 0.4985(9) 0.017(2) 0.132(5) Uani 0.337(15) 1 d D U P E 2
H255 H 0.721389 0.493847 0.003665 0.158 Uiso 0.337(15) 1 calc R U P E 2
H256 H 0.635507 0.494967 -0.018663 0.158 Uiso 0.337(15) 1 calc R U P E 2
O11' O 0.668(2) 0.5289(7) 0.0374(18) 0.132(6) Uani 0.337(15) 1 d D U P E 2
C244 C 0.608(3) 0.5276(10) 0.078(3) 0.130(6) Uani 0.337(15) 1 d D U P E 2
H259 H 0.563839 0.536840 0.056229 0.157 Uiso 0.337(15) 1 calc R U P E 2
H260 H 0.620648 0.539650 0.116328 0.157 Uiso 0.337(15) 1 calc R U P E 2
C245 C 0.592(4) 0.4966(11) 0.095(4) 0.130(5) Uani 0.337(15) 1 d D U P E 2
H261 H 0.544232 0.489680 0.075121 0.156 Uiso 0.337(15) 1 calc R U P E 2
H262 H 0.590893 0.494321 0.141262 0.156 Uiso 0.337(15) 1 calc R U P E 2
C151 C 0.0808(13) 0.6359(6) -0.0155(10) 0.185(6) Uani 1 1 d D U . . .
H183 H 0.035709 0.624561 -0.029339 0.222 Uiso 1 1 calc R U . . .
H184 H 0.078567 0.656328 -0.035805 0.222 Uiso 1 1 calc R U . . .
C152 C 0.0844(15) 0.6394(7) 0.0507(11) 0.201(6) Uani 1 1 d D U . . .
H185 H 0.042980 0.628788 0.069275 0.241 Uiso 1 1 calc R U . . .
H186 H 0.083452 0.661322 0.062605 0.241 Uiso 1 1 calc R U . . .
O15 O 0.1558(11) 0.6252(5) 0.0712(9) 0.216(6) Uani 1 1 d D U . . .
C154 C 0.1959(15) 0.6217(7) 0.0139(12) 0.205(6) Uani 1 1 d D U . . .
H189 H 0.228738 0.639431 0.008233 0.246 Uiso 1 1 calc R U . . .
H190 H 0.225844 0.602785 0.015580 0.246 Uiso 1 1 calc R U . . .
C155 C 0.1420(15) 0.6203(7) -0.0338(9) 0.190(6) Uani 1 1 d D U . . .
H191 H 0.129053 0.598661 -0.042892 0.228 Uiso 1 1 calc R U . . .
H192 H 0.159820 0.629556 -0.072351 0.228 Uiso 1 1 calc R U . . .
C156 C 0.442(2) 0.2647(9) 0.019(3) 0.068(6) Uani 0.47(3) 1 d D U P F 1
H193 H 0.429877 0.270909 -0.025206 0.082 Uiso 0.47(3) 1 calc R U P F 1
H194 H 0.405432 0.273654 0.045942 0.082 Uiso 0.47(3) 1 calc R U P F 1
C157 C 0.516(2) 0.2738(6) 0.039(2) 0.074(6) Uani 0.47(3) 1 d D U P F 1
H195 H 0.538513 0.284989 0.005105 0.089 Uiso 0.47(3) 1 calc R U P F 1
H196 H 0.514157 0.287799 0.075822 0.089 Uiso 0.47(3) 1 calc R U P F 1
O16 O 0.5583(15) 0.2483(6) 0.0563(14) 0.086(6) Uani 0.47(3) 1 d D U P F 1
C159 C 0.5226(19) 0.2235(8) 0.027(2) 0.081(6) Uani 0.47(3) 1 d D U P F 1
H199 H 0.533931 0.204505 0.050836 0.097 Uiso 0.47(3) 1 calc R U P F 1
H200 H 0.538889 0.220977 -0.016117 0.097 Uiso 0.47(3) 1 calc R U P F 1
C160 C 0.4441(19) 0.2297(9) 0.025(2) 0.077(6) Uani 0.47(3) 1 d D U P F 1
H201 H 0.422265 0.222888 0.064005 0.093 Uiso 0.47(3) 1 calc R U P F 1
H202 H 0.417932 0.219727 -0.011540 0.093 Uiso 0.47(3) 1 calc R U P F 1
C256 C 0.5040(18) 0.2707(7) 0.0532(16) 0.073(6) Uani 0.53(3) 1 d D U P F 2
H265 H 0.492664 0.267952 0.097640 0.087 Uiso 0.53(3) 1 calc R U P F 2
H266 H 0.525254 0.291296 0.047780 0.087 Uiso 0.53(3) 1 calc R U P F 2
C257 C 0.439(2) 0.2661(8) 0.011(3) 0.066(5) Uani 0.53(3) 1 d D U P F 2
H267 H 0.394683 0.274704 0.029488 0.079 Uiso 0.53(3) 1 calc R U P F 2
H268 H 0.444906 0.275872 -0.030065 0.079 Uiso 0.53(3) 1 calc R U P F 2
O16' O 0.4333(14) 0.2333(6) 0.0051(13) 0.085(6) Uani 0.53(3) 1 d D U P F 2
C259 C 0.5054(17) 0.2224(7) 0.0081(17) 0.076(6) Uani 0.53(3) 1 d D U P F 2
H271 H 0.518926 0.216208 -0.034305 0.091 Uiso 0.53(3) 1 calc R U P F 2
H272 H 0.509399 0.204189 0.035752 0.091 Uiso 0.53(3) 1 calc R U P F 2
C260 C 0.5555(18) 0.2460(8) 0.0326(18) 0.078(6) Uani 0.53(3) 1 d D U P F 2
H273 H 0.586790 0.253601 -0.000374 0.093 Uiso 0.53(3) 1 calc R U P F 2
H274 H 0.587288 0.238295 0.068452 0.093 Uiso 0.53(3) 1 calc R U P F 2
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O2 Hf1 O1 139.41(19) . . ?
O2 Hf1 C28 63.6(2) . . ?
O1 Hf1 C28 157.0(2) . . ?
O2 Hf1 C1 76.8(2) . . ?
O1 Hf1 C1 62.7(2) . . ?
C28 Hf1 C1 140.2(2) . . ?
O2 Hf1 Cl2 145.84(13) . . ?
O1 Hf1 Cl2 74.41(14) . . ?
C28 Hf1 Cl2 82.68(18) . . ?
C1 Hf1 Cl2 137.12(17) . . ?
O2 Hf1 Cl1 86.69(15) . . ?
O1 Hf1 Cl1 89.56(15) . . ?
C28 Hf1 Cl1 92.09(18) . . ?
C1 Hf1 Cl1 89.68(18) . . ?
Cl2 Hf1 Cl1 89.56(7) . . ?
O2 Hf1 Cl3 93.04(14) . . ?
O1 Hf1 Cl3 88.97(15) . . ?
C28 Hf1 Cl3 90.10(18) . . ?
C1 Hf1 Cl3 87.75(18) . . ?
Cl2 Hf1 Cl3 92.11(7) . . ?
Cl1 Hf1 Cl3 177.40(7) . . ?
O2 Hf1 S2 30.19(13) . . ?
O1 Hf1 S2 169.41(14) . . ?
C28 Hf1 S2 33.44(17) . . ?
C1 Hf1 S2 107.02(17) . . ?
Cl2 Hf1 S2 115.78(6) . . ?
Cl1 Hf1 S2 87.69(7) . . ?
Cl3 Hf1 S2 93.38(6) . . ?
O2 Hf1 S1 109.62(13) . . ?
O1 Hf1 S1 29.80(13) . . ?
C28 Hf1 S1 173.17(17) . . ?
C1 Hf1 S1 33.00(17) . . ?
Cl2 Hf1 S1 104.15(6) . . ?
Cl1 Hf1 S1 87.84(7) . . ?
Cl3 Hf1 S1 89.82(6) . . ?
S2 Hf1 S1 139.77(5) . . ?
N2 P1 N1 95.2(3) . . ?
N2 P1 C1 119.8(3) . . ?
N1 P1 C1 116.2(3) . . ?
N2 P1 C10 108.7(4) . . ?
N1 P1 C10 111.4(3) . . ?
C1 P1 C10 105.3(3) . . ?
N4 P2 N3 94.5(3) . . ?
N4 P2 C28 118.5(3) . . ?
N3 P2 C28 115.7(3) . . ?
N4 P2 C37 109.0(4) . . ?
N3 P2 C37 109.6(3) . . ?
C28 P2 C37 108.7(3) . . ?
O1 S1 C1 104.0(3) . . ?
O1 S1 C22 106.7(3) . . ?
C1 S1 C22 115.8(4) . . ?
O1 S1 C16 105.5(4) . . ?
C1 S1 C16 119.8(4) . . ?
C22 S1 C16 104.0(4) . . ?
O1 S1 Hf1 49.4(2) . . ?
C1 S1 Hf1 54.8(2) . . ?
C22 S1 Hf1 129.1(3) . . ?
C16 S1 Hf1 124.4(3) . . ?
O2 S2 C28 103.2(3) . . ?
O2 S2 C43' 105.4(3) . . ?
C28 S2 C43' 122.3(4) . . ?
O2 S2 C43 105.4(3) . . ?
C28 S2 C43 122.3(4) . . ?
O2 S2 C49 106.1(3) . . ?
C28 S2 C49 116.2(4) . . ?
C43' S2 C49 102.3(4) . . ?
C43 S2 C49 102.3(4) . . ?
O2 S2 Hf1 48.11(19) . . ?
C28 S2 Hf1 55.2(2) . . ?
C43' S2 Hf1 126.4(3) . . ?
C43 S2 Hf1 126.4(3) . . ?
C49 S2 Hf1 127.6(3) . . ?
S1 O1 Hf1 100.8(3) . . ?
S2 O2 Hf1 101.7(3) . . ?
C2 N1 C4 117.3(6) . . ?
C2 N1 P1 111.3(6) . . ?
C4 N1 P1 121.9(5) . . ?
C3 N2 C7 120.6(6) . . ?
C3 N2 P1 112.6(5) . . ?
C7 N2 P1 123.4(5) . . ?
C29 N3 C31 117.7(6) . . ?
C29 N3 P2 110.4(5) . . ?
C31 N3 P2 121.1(5) . . ?
C30 N4 C34 119.0(6) . . ?
C30 N4 P2 113.8(5) . . ?
C34 N4 P2 125.6(5) . . ?
S1 C1 P1 125.1(4) . . ?
S1 C1 Hf1 92.2(3) . . ?
P1 C1 Hf1 140.5(4) . . ?
N1 C2 C3 106.2(6) . . ?
N1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
N1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N2 C3 C2 106.3(7) . . ?
N2 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
N2 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
N1 C4 C6 110.7(7) . . ?
N1 C4 C5 113.8(7) . . ?
C6 C4 C5 111.5(7) . . ?
N1 C4 H4 106.8 . . ?
C6 C4 H4 106.8 . . ?
C5 C4 H4 106.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 111.6(7) . . ?
N2 C7 C9 111.4(7) . . ?
C8 C7 C9 111.3(7) . . ?
N2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.1(7) . . ?
C15 C10 P1 122.0(6) . . ?
C11 C10 P1 117.8(6) . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 118.9(8) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.6(9) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.2(8) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C21 C16 C17 121.8(8) . . ?
C21 C16 S1 118.8(7) . . ?
C17 C16 S1 119.3(7) . . ?
C18 C17 C16 117.3(9) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C19 C18 C17 121.5(10) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.8(10) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 118.2(10) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C16 C21 C20 119.3(9) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C27 120.9(8) . . ?
C23 C22 S1 122.7(7) . . ?
C27 C22 S1 116.4(6) . . ?
C22 C23 C24 117.6(9) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C25 C24 C23 121.2(9) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 122.5(9) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 118.1(9) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C22 C27 C26 119.7(8) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
S2 C28 P2 125.7(4) . . ?
S2 C28 Hf1 91.4(3) . . ?
P2 C28 Hf1 141.0(4) . . ?
N3 C29 C30 105.7(6) . . ?
N3 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
N3 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
N4 C30 C29 106.6(6) . . ?
N4 C30 H30A 110.4 . . ?
C29 C30 H30A 110.4 . . ?
N4 C30 H30B 110.4 . . ?
C29 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
N3 C31 C33 114.8(7) . . ?
N3 C31 C32 109.2(7) . . ?
C33 C31 C32 110.6(7) . . ?
N3 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 112.9(8) . . ?
C35 C34 C36 111.2(9) . . ?
N4 C34 C36 109.7(8) . . ?
C35 C34 H34 107.6 . . ?
N4 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 120.5(7) . . ?
C38 C37 P2 118.7(6) . . ?
C42 C37 P2 120.1(6) . . ?
C37 C38 C39 119.8(8) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.1(9) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.8(8) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 121.3(8) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 118.6(7) . . ?
C37 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C48 C43 C44 120.7(12) . . ?
C48 C43 S2 122.0(9) . . ?
C44 C43 S2 116.3(7) . . ?
C45 C44 C43 118.1(10) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 121.2(12) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 120.8(12) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 119.5(13) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 119.6(15) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48' C43' C44' 118.7(18) . . ?
C48' C43' S2 118.0(15) . . ?
C44' C43' S2 121.0(11) . . ?
C45' C44' C43' 121(2) . . ?
C45' C44' H44' 119.4 . . ?
C43' C44' H44' 119.4 . . ?
C44' C45' C46' 118(2) . . ?
C44' C45' H45' 121.0 . . ?
C46' C45' H45' 121.0 . . ?
C47' C46' C45' 121(2) . . ?
C47' C46' H46' 119.7 . . ?
C45' C46' H46' 119.7 . . ?
C46' C47' C48' 120(2) . . ?
C46' C47' H47' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C43' C48' C47' 119(2) . . ?
C43' C48' H48' 120.3 . . ?
C47' C48' H48' 120.3 . . ?
C50 C49 C54 121.7(8) . . ?
C50 C49 S2 116.0(6) . . ?
C54 C49 S2 122.3(7) . . ?
C49 C50 C51 118.2(9) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C52 C51 C50 121.7(10) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 119.4(9) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 121.6(10) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C49 C54 C53 117.5(10) . . ?
C49 C54 H54 121.3 . . ?
C53 C54 H54 121.3 . . ?
O4 Hf2 O3 139.07(19) . . ?
O4 Hf2 C82 64.0(2) . . ?
O3 Hf2 C82 156.9(2) . . ?
O4 Hf2 C55 76.6(2) . . ?
O3 Hf2 C55 62.7(2) . . ?
C82 Hf2 C55 140.1(2) . . ?
O4 Hf2 Cl5 145.62(13) . . ?
O3 Hf2 Cl5 74.51(13) . . ?
C82 Hf2 Cl5 82.65(17) . . ?
C55 Hf2 Cl5 137.21(17) . . ?
O4 Hf2 Cl4 85.77(14) . . ?
O3 Hf2 Cl4 88.73(15) . . ?
C82 Hf2 Cl4 93.93(18) . . ?
C55 Hf2 Cl4 88.92(17) . . ?
Cl5 Hf2 Cl4 88.64(7) . . ?
O4 Hf2 Cl6 94.93(14) . . ?
O3 Hf2 Cl6 88.42(15) . . ?
C82 Hf2 Cl6 89.57(18) . . ?
C55 Hf2 Cl6 87.78(17) . . ?
Cl5 Hf2 Cl6 92.76(7) . . ?
Cl4 Hf2 Cl6 176.37(7) . . ?
O4 Hf2 S4 30.37(13) . . ?
O3 Hf2 S4 169.35(13) . . ?
C82 Hf2 S4 33.65(17) . . ?
C55 Hf2 S4 106.91(16) . . ?
Cl5 Hf2 S4 115.72(6) . . ?
Cl4 Hf2 S4 88.57(7) . . ?
Cl6 Hf2 S4 93.82(6) . . ?
O4 Hf2 S3 109.39(14) . . ?
O3 Hf2 S3 29.70(13) . . ?
C82 Hf2 S3 173.30(17) . . ?
C55 Hf2 S3 33.17(16) . . ?
Cl5 Hf2 S3 104.05(6) . . ?
Cl4 Hf2 S3 86.36(6) . . ?
Cl6 Hf2 S3 90.05(6) . . ?
S4 Hf2 S3 139.75(5) . . ?
N6 P3 N5 95.1(3) . . ?
N6 P3 C55 119.1(4) . . ?
N5 P3 C55 116.8(3) . . ?
N6 P3 C64 109.1(3) . . ?
N5 P3 C64 110.9(3) . . ?
C55 P3 C64 105.6(3) . . ?
N8 P4 N7 95.2(3) . . ?
N8 P4 C82 118.3(3) . . ?
N7 P4 C82 114.6(3) . . ?
N8 P4 C91 109.0(4) . . ?
N7 P4 C91 110.2(3) . . ?
C82 P4 C91 108.8(4) . . ?
O3 S3 C55 104.1(3) . . ?
O3 S3 C70 105.1(4) . . ?
C55 S3 C70 119.6(4) . . ?
O3 S3 C76 107.1(3) . . ?
C55 S3 C76 116.2(4) . . ?
C70 S3 C76 103.7(4) . . ?
O3 S3 Hf2 49.3(2) . . ?
C55 S3 Hf2 55.2(2) . . ?
C70 S3 Hf2 122.5(3) . . ?
C76 S3 Hf2 131.0(3) . . ?
O4 S4 C82 103.4(3) . . ?
O4 S4 C97 105.0(3) . . ?
C82 S4 C97 121.8(4) . . ?
O4 S4 C103 105.1(3) . . ?
C82 S4 C103 116.6(4) . . ?
C97 S4 C103 103.2(4) . . ?
O4 S4 Hf2 48.64(19) . . ?
C82 S4 Hf2 54.8(2) . . ?
C97 S4 Hf2 126.6(3) . . ?
C103 S4 Hf2 126.5(3) . . ?
S3 O3 Hf2 101.0(3) . . ?
S4 O4 Hf2 101.0(3) . . ?
C56 N5 C58 118.0(6) . . ?
C56 N5 P3 110.9(6) . . ?
C58 N5 P3 121.0(5) . . ?
C61 N6 C57 121.5(6) . . ?
C61 N6 P3 123.3(5) . . ?
C57 N6 P3 112.7(5) . . ?
C85 N7 C83 117.6(6) . . ?
C85 N7 P4 122.3(5) . . ?
C83 N7 P4 109.3(5) . . ?
C84 N8 C88 119.7(6) . . ?
C84 N8 P4 113.3(5) . . ?
C88 N8 P4 124.9(5) . . ?
S3 C55 P3 125.6(4) . . ?
S3 C55 Hf2 91.7(3) . . ?
P3 C55 Hf2 140.9(4) . . ?
N5 C56 C57 107.1(7) . . ?
N5 C56 H56A 110.3 . . ?
C57 C56 H56A 110.3 . . ?
N5 C56 H56B 110.3 . . ?
C57 C56 H56B 110.3 . . ?
H56A C56 H56B 108.5 . . ?
N6 C57 C56 106.5(7) . . ?
N6 C57 H57A 110.4 . . ?
C56 C57 H57A 110.4 . . ?
N6 C57 H57B 110.4 . . ?
C56 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
N5 C58 C59 110.2(7) . . ?
N5 C58 C60 113.6(7) . . ?
C59 C58 C60 110.9(7) . . ?
N5 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 C63 112.0(7) . . ?
N6 C61 C62 112.4(7) . . ?
C63 C61 C62 110.2(7) . . ?
N6 C61 H61 107.3 . . ?
C63 C61 H61 107.3 . . ?
C62 C61 H61 107.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 120.6(7) . . ?
C65 C64 P3 119.6(6) . . ?
C69 C64 P3 119.7(6) . . ?
C64 C65 C66 120.2(8) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 119.1(8) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C66 C67 C68 120.1(8) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.4(8) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C64 119.6(8) . . ?
C68 C69 H69 120.2 . . ?
C64 C69 H69 120.2 . . ?
C75 C70 C71 120.9(9) . . ?
C75 C70 S3 120.2(7) . . ?
C71 C70 S3 118.8(7) . . ?
C70 C71 C72 118.8(10) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C73 C72 C71 119.6(11) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 121.5(11) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C73 C74 C75 120.8(11) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C70 C75 C74 118.3(10) . . ?
C70 C75 H75 120.8 . . ?
C74 C75 H75 120.8 . . ?
C77 C76 C81 122.2(7) . . ?
C77 C76 S3 123.0(7) . . ?
C81 C76 S3 114.7(6) . . ?
C76 C77 C78 119.2(9) . . ?
C76 C77 H77 120.4 . . ?
C78 C77 H77 120.4 . . ?
C79 C78 C77 118.8(9) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C78 C79 C80 122.0(9) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C79 C80 C81 119.6(9) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C80 C81 C76 118.1(8) . . ?
C80 C81 H81 120.9 . . ?
C76 C81 H81 120.9 . . ?
S4 C82 P4 123.8(4) . . ?
S4 C82 Hf2 91.5(3) . . ?
P4 C82 Hf2 141.9(4) . . ?
N7 C83 C84 106.3(6) . . ?
N7 C83 H83A 110.5 . . ?
C84 C83 H83A 110.5 . . ?
N7 C83 H83B 110.5 . . ?
C84 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
N8 C84 C83 105.3(6) . . ?
N8 C84 H84A 110.7 . . ?
C83 C84 H84A 110.7 . . ?
N8 C84 H84B 110.7 . . ?
C83 C84 H84B 110.7 . . ?
H84A C84 H84B 108.8 . . ?
N7 C85 C86 110.1(7) . . ?
N7 C85 C87 113.4(7) . . ?
C86 C85 C87 110.4(7) . . ?
N7 C85 H85 107.6 . . ?
C86 C85 H85 107.6 . . ?
C87 C85 H85 107.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N8 C88 C89 111.5(8) . . ?
N8 C88 C90 109.7(7) . . ?
C89 C88 C90 112.1(9) . . ?
N8 C88 H88 107.8 . . ?
C89 C88 H88 107.8 . . ?
C90 C88 H88 107.8 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C96 120.1(8) . . ?
C92 C91 P4 118.9(6) . . ?
C96 C91 P4 120.5(6) . . ?
C91 C92 C93 118.5(9) . . ?
C91 C92 H92 120.7 . . ?
C93 C92 H92 120.7 . . ?
C94 C93 C92 120.8(9) . . ?
C94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C95 C94 C93 120.5(8) . . ?
C95 C94 H94 119.7 . . ?
C93 C94 H94 119.7 . . ?
C94 C95 C96 120.0(9) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.1(8) . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C98 C97 C102 119.1(8) . . ?
C98 C97 S4 119.9(6) . . ?
C102 C97 S4 121.0(6) . . ?
C99 C98 C97 120.8(9) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C98 C99 C100 119.2(9) . . ?
C98 C99 H99 120.4 . . ?
C100 C99 H99 120.4 . . ?
C101 C100 C99 121.2(8) . . ?
C101 C100 H100 119.4 . . ?
C99 C100 H100 119.4 . . ?
C100 C101 C102 119.4(8) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
C101 C102 C97 120.2(8) . . ?
C101 C102 H102 119.9 . . ?
C97 C102 H102 119.9 . . ?
C104 C103 C108 121.7(7) . . ?
C104 C103 S4 116.3(6) . . ?
C108 C103 S4 121.9(6) . . ?
C103 C104 C105 118.2(8) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 H104 120.9 . . ?
C106 C105 C104 120.0(8) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C107 C106 C105 121.7(8) . . ?
C107 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C106 C107 C108 120.2(9) . . ?
C106 C107 H107 119.9 . . ?
C108 C107 H107 119.9 . . ?
C107 C108 C103 118.1(8) . . ?
C107 C108 H108 120.9 . . ?
C103 C108 H108 120.9 . . ?
O5 Hf3 Cl9 174.9(3) . . ?
O5 Hf3 Cl7 87.9(3) . . ?
Cl9 Hf3 Cl7 95.7(2) . . ?
O5 Hf3 Cl8 86.2(3) . . ?
Cl9 Hf3 Cl8 97.5(2) . . ?
Cl7 Hf3 Cl8 89.7(2) . . ?
O5 Hf3 Cl10 83.6(3) . . ?
Cl9 Hf3 Cl10 92.85(19) . . ?
Cl7 Hf3 Cl10 171.4(2) . . ?
Cl8 Hf3 Cl10 90.24(19) . . ?
O5 Hf3 Cl11 82.5(3) . . ?
Cl9 Hf3 Cl11 93.8(2) . . ?
Cl7 Hf3 Cl11 88.6(2) . . ?
Cl8 Hf3 Cl11 168.7(2) . . ?
Cl10 Hf3 Cl11 89.7(2) . . ?
C109 O5 C112 107.6(9) . . ?
C109 O5 Hf3 125.2(7) . . ?
C112 O5 Hf3 127.2(8) . . ?
O5 C109 C110 106.0(10) . . ?
O5 C109 H109 110.5 . . ?
C110 C109 H109 110.5 . . ?
O5 C109 H110 110.5 . . ?
C110 C109 H110 110.5 . . ?
H109 C109 H110 108.7 . . ?
C109 C110 C111 104.9(11) . . ?
C109 C110 H111 110.8 . . ?
C111 C110 H111 110.8 . . ?
C109 C110 H112 110.8 . . ?
C111 C110 H112 110.8 . . ?
H111 C110 H112 108.9 . . ?
C110 C111 C112 105.3(11) . . ?
C110 C111 H113 110.7 . . ?
C112 C111 H113 110.7 . . ?
C110 C111 H114 110.7 . . ?
C112 C111 H114 110.7 . . ?
H113 C111 H114 108.8 . . ?
O5 C112 C111 106.4(10) . . ?
O5 C112 H115 110.5 . . ?
C111 C112 H115 110.5 . . ?
O5 C112 H116 110.5 . . ?
C111 C112 H116 110.5 . . ?
H115 C112 H116 108.6 . . ?
O5' Hf3' Cl9' 179.2(9) . . ?
O5' Hf3' Cl8' 85.7(7) . . ?
Cl9' Hf3' Cl8' 95.0(7) . . ?
O5' Hf3' Cl7' 86.6(7) . . ?
Cl9' Hf3' Cl7' 93.7(7) . . ?
Cl8' Hf3' Cl7' 91.9(6) . . ?
O5' Hf3' Cl20 85.6(7) . . ?
Cl9' Hf3' Cl20 94.0(7) . . ?
Cl8' Hf3' Cl20 88.9(5) . . ?
Cl7' Hf3' Cl20 172.1(7) . . ?
O5' Hf3' Cl21 83.8(7) . . ?
Cl9' Hf3' Cl21 95.4(7) . . ?
Cl8' Hf3' Cl21 169.5(8) . . ?
Cl7' Hf3' Cl21 87.9(6) . . ?
Cl20 Hf3' Cl21 89.9(6) . . ?
C209 O5' C212 104.5(16) . . ?
C209 O5' Hf3' 125.8(14) . . ?
C212 O5' Hf3' 129.1(14) . . ?
O5' C209 C210 105.9(17) . . ?
O5' C209 H209 110.6 . . ?
C210 C209 H209 110.6 . . ?
O5' C209 H210 110.6 . . ?
C210 C209 H210 110.6 . . ?
H209 C209 H210 108.7 . . ?
C209 C210 C211 106.8(16) . . ?
C209 C210 H211 110.4 . . ?
C211 C210 H211 110.4 . . ?
C209 C210 H212 110.4 . . ?
C211 C210 H212 110.4 . . ?
H211 C210 H212 108.6 . . ?
C210 C211 C212 105.9(16) . . ?
C210 C211 H213 110.5 . . ?
C212 C211 H213 110.5 . . ?
C210 C211 H214 110.5 . . ?
C212 C211 H214 110.5 . . ?
H213 C211 H214 108.7 . . ?
O5' C212 C211 103.3(17) . . ?
O5' C212 H215 111.1 . . ?
C211 C212 H215 111.1 . . ?
O5' C212 H216 111.1 . . ?
C211 C212 H216 111.1 . . ?
H215 C212 H216 109.1 . . ?
O6 Hf4 Cl16 89.4(8) . . ?
O6 Hf4 Cl15 88.2(4) . . ?
Cl16 Hf4 Cl15 95.7(7) . . ?
O6 Hf4 Cl14 178.7(4) . . ?
Cl16 Hf4 Cl14 90.7(8) . . ?
Cl15 Hf4 Cl14 93.1(5) . . ?
O6 Hf4 Cl12 82.3(6) . . ?
Cl16 Hf4 Cl12 170.7(9) . . ?
Cl15 Hf4 Cl12 88.3(6) . . ?
Cl14 Hf4 Cl12 97.4(6) . . ?
O6 Hf4 Cl13 83.6(5) . . ?
Cl16 Hf4 Cl13 90.3(7) . . ?
Cl15 Hf4 Cl13 169.8(6) . . ?
Cl14 Hf4 Cl13 95.1(6) . . ?
Cl12 Hf4 Cl13 84.5(7) . . ?
C116 O6 C113 108.9(11) . . ?
C116 O6 Hf4 129.2(8) . . ?
C113 O6 Hf4 121.3(8) . . ?
C114 C113 O6 103.6(12) . . ?
C114 C113 H117 111.0 . . ?
O6 C113 H117 111.0 . . ?
C114 C113 H118 111.0 . . ?
O6 C113 H118 111.0 . . ?
H117 C113 H118 109.0 . . ?
C113 C114 C115 103.7(11) . . ?
C113 C114 H119 111.0 . . ?
C115 C114 H119 111.0 . . ?
C113 C114 H120 111.0 . . ?
C115 C114 H120 111.0 . . ?
H119 C114 H120 109.0 . . ?
C116 C115 C114 104.4(11) . . ?
C116 C115 H121 110.9 . . ?
C114 C115 H121 110.9 . . ?
C116 C115 H122 110.9 . . ?
C114 C115 H122 110.9 . . ?
H121 C115 H122 108.9 . . ?
O6 C116 C115 105.6(11) . . ?
O6 C116 H123 110.6 . . ?
C115 C116 H123 110.6 . . ?
O6 C116 H124 110.6 . . ?
C115 C116 H124 110.6 . . ?
H123 C116 H124 108.7 . . ?
Cl23 Hf4' Cl22 107.7(17) . . ?
Cl23 Hf4' O6' 97.5(13) . . ?
Cl22 Hf4' O6' 92.5(14) . . ?
Cl23 Hf4' Cl24 87.4(16) . . ?
Cl22 Hf4' Cl24 87.6(16) . . ?
O6' Hf4' Cl24 174.9(8) . . ?
Cl23 Hf4' Cl25 165.1(14) . . ?
Cl22 Hf4' Cl25 85.4(13) . . ?
O6' Hf4' Cl25 74.4(9) . . ?
Cl24 Hf4' Cl25 100.5(12) . . ?
Cl23 Hf4' Cl26 89.5(17) . . ?
Cl22 Hf4' Cl26 161.7(18) . . ?
O6' Hf4' Cl26 78.7(15) . . ?
Cl24 Hf4' Cl26 99.7(17) . . ?
Cl25 Hf4' Cl26 76.8(15) . . ?
C216 O6' C213 105(2) . . ?
C216 O6' Hf4' 135.8(14) . . ?
C213 O6' Hf4' 114.7(13) . . ?
C214 C213 O6' 104(2) . . ?
C214 C213 H217 111.0 . . ?
O6' C213 H217 111.0 . . ?
C214 C213 H218 111.0 . . ?
O6' C213 H218 111.0 . . ?
H217 C213 H218 109.0 . . ?
C213 C214 C215 107(2) . . ?
C213 C214 H219 110.3 . . ?
C215 C214 H219 110.3 . . ?
C213 C214 H220 110.3 . . ?
C215 C214 H220 110.3 . . ?
H219 C214 H220 108.6 . . ?
C216 C215 C214 100(2) . . ?
C216 C215 H221 111.7 . . ?
C214 C215 H221 111.7 . . ?
C216 C215 H222 111.7 . . ?
C214 C215 H222 111.7 . . ?
H221 C215 H222 109.5 . . ?
O6' C216 C215 100(2) . . ?
O6' C216 H223 111.7 . . ?
C215 C216 H223 111.7 . . ?
O6' C216 H224 111.7 . . ?
C215 C216 H224 111.7 . . ?
H223 C216 H224 109.5 . . ?
C120 O7 C117 106.6(16) . . ?
O7 C117 C118 107.0(15) . . ?
O7 C117 H125 110.3 . . ?
C118 C117 H125 110.3 . . ?
O7 C117 H126 110.3 . . ?
C118 C117 H126 110.3 . . ?
H125 C117 H126 108.6 . . ?
C117 C118 C119 101.3(14) . . ?
C117 C118 H127 111.5 . . ?
C119 C118 H127 111.5 . . ?
C117 C118 H128 111.5 . . ?
C119 C118 H128 111.5 . . ?
H127 C118 H128 109.3 . . ?
C118 C119 C120 102.4(13) . . ?
C118 C119 H129 111.3 . . ?
C120 C119 H129 111.3 . . ?
C118 C119 H130 111.3 . . ?
C120 C119 H130 111.3 . . ?
H129 C119 H130 109.2 . . ?
O7 C120 C119 107.9(14) . . ?
O7 C120 H131 110.1 . . ?
C119 C120 H131 110.1 . . ?
O7 C120 H132 110.1 . . ?
C119 C120 H132 110.1 . . ?
H131 C120 H132 108.4 . . ?
C121 O14 C124 106.2(18) . . ?
O14 C121 C122 110.6(14) . . ?
O14 C121 H137 109.5 . . ?
C122 C121 H137 109.5 . . ?
O14 C121 H138 109.5 . . ?
C122 C121 H138 109.5 . . ?
H137 C121 H138 108.1 . . ?
C121 C122 C123 106.8(12) . . ?
C121 C122 H133 110.4 . . ?
C123 C122 H133 110.4 . . ?
C121 C122 H134 110.4 . . ?
C123 C122 H134 110.4 . . ?
H133 C122 H134 108.6 . . ?
C124 C123 C122 105.8(11) . . ?
C124 C123 H141 110.6 . . ?
C122 C123 H141 110.6 . . ?
C124 C123 H142 110.6 . . ?
C122 C123 H142 110.6 . . ?
H141 C123 H142 108.7 . . ?
O14 C124 C123 109.3(15) . . ?
O14 C124 H139 109.8 . . ?
C123 C124 H139 109.8 . . ?
O14 C124 H140 109.8 . . ?
C123 C124 H140 109.8 . . ?
H139 C124 H140 108.3 . . ?
C150 O13 C147 108.3(16) . . ?
O13 C147 C148 103.7(15) . . ?
O13 C147 H173 111.0 . . ?
C148 C147 H173 111.0 . . ?
O13 C147 H174 111.0 . . ?
C148 C147 H174 111.0 . . ?
H173 C147 H174 109.0 . . ?
C149 C148 C147 107.6(14) . . ?
C149 C148 H175 110.2 . . ?
C147 C148 H175 110.2 . . ?
C149 C148 H176 110.2 . . ?
C147 C148 H176 110.2 . . ?
H175 C148 H176 108.5 . . ?
C150 C149 C148 103.3(15) . . ?
C150 C149 H177 111.1 . . ?
C148 C149 H177 111.1 . . ?
C150 C149 H178 111.1 . . ?
C148 C149 H178 111.1 . . ?
H177 C149 H178 109.1 . . ?
O13 C150 C149 110.3(18) . . ?
O13 C150 H179 109.6 . . ?
C149 C150 H179 109.6 . . ?
O13 C150 H180 109.6 . . ?
C149 C150 H180 109.6 . . ?
H179 C150 H180 108.1 . . ?
O12 C131 C135 100.9(18) . . ?
O12 C131 H143 111.6 . . ?
C135 C131 H143 111.6 . . ?
O12 C131 H144 111.6 . . ?
C135 C131 H144 111.6 . . ?
H143 C131 H144 109.4 . . ?
C133 O12 C131 118(2) . . ?
O12 C133 C134 100.7(19) . . ?
O12 C133 H147 111.6 . . ?
C134 C133 H147 111.6 . . ?
O12 C133 H148 111.6 . . ?
C134 C133 H148 111.6 . . ?
H147 C133 H148 109.4 . . ?
C133 C134 C135 106.8(12) . . ?
C133 C134 H149 110.4 . . ?
C135 C134 H149 110.4 . . ?
C133 C134 H150 110.4 . . ?
C135 C134 H150 110.4 . . ?
H149 C134 H150 108.6 . . ?
C131 C135 C134 107.5(11) . . ?
C131 C135 H151 110.2 . . ?
C134 C135 H151 110.2 . . ?
C131 C135 H152 110.2 . . ?
C134 C135 H152 110.2 . . ?
H151 C135 H152 108.5 . . ?
O12' C231 C235 98(3) . . ?
O12' C231 H335 112.2 . . ?
C235 C231 H335 112.2 . . ?
O12' C231 H336 112.2 . . ?
C235 C231 H336 112.2 . . ?
H335 C231 H336 109.8 . . ?
C233 O12' C231 118(3) . . ?
O12' C233 C234 101(2) . . ?
O12' C233 H339 111.6 . . ?
C234 C233 H339 111.6 . . ?
O12' C233 H340 111.6 . . ?
C234 C233 H340 111.6 . . ?
H339 C233 H340 109.4 . . ?
C233 C234 C235 104.9(18) . . ?
C233 C234 H341 110.8 . . ?
C235 C234 H341 110.8 . . ?
C233 C234 H342 110.8 . . ?
C235 C234 H342 110.8 . . ?
H341 C234 H342 108.8 . . ?
C231 C235 C234 102(2) . . ?
C231 C235 H343 111.3 . . ?
C234 C235 H343 111.3 . . ?
C231 C235 H344 111.3 . . ?
C234 C235 H344 111.3 . . ?
H343 C235 H344 109.2 . . ?
C137 C136 C140 110.8(13) . . ?
C137 C136 H153 109.5 . . ?
C140 C136 H153 109.5 . . ?
C137 C136 H154 109.5 . . ?
C140 C136 H154 109.5 . . ?
H153 C136 H154 108.1 . . ?
C136 C137 O10 102.2(15) . . ?
C136 C137 H155 111.3 . . ?
O10 C137 H155 111.3 . . ?
C136 C137 H156 111.3 . . ?
O10 C137 H156 111.3 . . ?
H155 C137 H156 109.2 . . ?
C139 O10 C137 103.8(15) . . ?
C140 C139 O10 107.1(16) . . ?
C140 C139 H159 110.3 . . ?
O10 C139 H159 110.3 . . ?
C140 C139 H160 110.3 . . ?
O10 C139 H160 110.3 . . ?
H159 C139 H160 108.6 . . ?
C139 C140 C136 105.3(15) . . ?
C139 C140 H161 110.7 . . ?
C136 C140 H161 110.7 . . ?
C139 C140 H162 110.7 . . ?
C136 C140 H162 110.7 . . ?
H161 C140 H162 108.8 . . ?
C142 C141 C145 100.9(15) . . ?
C142 C141 H163 111.6 . . ?
C145 C141 H163 111.6 . . ?
C142 C141 H164 111.6 . . ?
C145 C141 H164 111.6 . . ?
H163 C141 H164 109.4 . . ?
O11 C142 C141 107.6(17) . . ?
O11 C142 H165 110.2 . . ?
C141 C142 H165 110.2 . . ?
O11 C142 H166 110.2 . . ?
C141 C142 H166 110.2 . . ?
H165 C142 H166 108.5 . . ?
C142 O11 C144 107.8(17) . . ?
O11 C144 C145 107.2(16) . . ?
O11 C144 H169 110.3 . . ?
C145 C144 H169 110.3 . . ?
O11 C144 H170 110.3 . . ?
C145 C144 H170 110.3 . . ?
H169 C144 H170 108.5 . . ?
C144 C145 C141 102.0(16) . . ?
C144 C145 H171 111.4 . . ?
C141 C145 H171 111.4 . . ?
C144 C145 H172 111.4 . . ?
C141 C145 H172 111.4 . . ?
H171 C145 H172 109.2 . . ?
C242 C241 C245 101(3) . . ?
C242 C241 H253 111.6 . . ?
C245 C241 H253 111.6 . . ?
C242 C241 H254 111.6 . . ?
C245 C241 H254 111.6 . . ?
H253 C241 H254 109.4 . . ?
O11' C242 C241 107(3) . . ?
O11' C242 H255 110.3 . . ?
C241 C242 H255 110.3 . . ?
O11' C242 H256 110.3 . . ?
C241 C242 H256 110.3 . . ?
H255 C242 H256 108.6 . . ?
C242 O11' C244 101(2) . . ?
O11' C244 C245 112(2) . . ?
O11' C244 H259 109.3 . . ?
C245 C244 H259 109.3 . . ?
O11' C244 H260 109.3 . . ?
C245 C244 H260 109.3 . . ?
H259 C244 H260 108.0 . . ?
C244 C245 C241 102(2) . . ?
C244 C245 H261 111.3 . . ?
C241 C245 H261 111.3 . . ?
C244 C245 H262 111.3 . . ?
C241 C245 H262 111.3 . . ?
H261 C245 H262 109.2 . . ?
C155 C151 C152 110.2(17) . . ?
C155 C151 H183 109.6 . . ?
C152 C151 H183 109.6 . . ?
C155 C151 H184 109.6 . . ?
C152 C151 H184 109.6 . . ?
H183 C151 H184 108.1 . . ?
C151 C152 O15 103.5(19) . . ?
C151 C152 H185 111.1 . . ?
O15 C152 H185 111.1 . . ?
C151 C152 H186 111.1 . . ?
O15 C152 H186 111.1 . . ?
H185 C152 H186 109.0 . . ?
C154 O15 C152 106(2) . . ?
C155 C154 O15 105(2) . . ?
C155 C154 H189 110.8 . . ?
O15 C154 H189 110.8 . . ?
C155 C154 H190 110.8 . . ?
O15 C154 H190 110.8 . . ?
H189 C154 H190 108.9 . . ?
C154 C155 C151 108.7(19) . . ?
C154 C155 H191 109.9 . . ?
C151 C155 H191 109.9 . . ?
C154 C155 H192 109.9 . . ?
C151 C155 H192 109.9 . . ?
H191 C155 H192 108.3 . . ?
C157 C156 C160 103.5(13) . . ?
C157 C156 H193 111.1 . . ?
C160 C156 H193 111.1 . . ?
C157 C156 H194 111.1 . . ?
C160 C156 H194 111.1 . . ?
H193 C156 H194 109.0 . . ?
O16 C157 C156 110.2(17) . . ?
O16 C157 H195 109.6 . . ?
C156 C157 H195 109.6 . . ?
O16 C157 H196 109.6 . . ?
C156 C157 H196 109.6 . . ?
H195 C157 H196 108.1 . . ?
C159 O16 C157 105.8(19) . . ?
O16 C159 C160 107.4(17) . . ?
O16 C159 H199 110.2 . . ?
C160 C159 H199 110.2 . . ?
O16 C159 H200 110.2 . . ?
C160 C159 H200 110.2 . . ?
H199 C159 H200 108.5 . . ?
C159 C160 C156 102.0(14) . . ?
C159 C160 H201 111.4 . . ?
C156 C160 H201 111.4 . . ?
C159 C160 H202 111.4 . . ?
C156 C160 H202 111.4 . . ?
H201 C160 H202 109.2 . . ?
C257 C256 C260 103(2) . . ?
C257 C256 H265 111.2 . . ?
C260 C256 H265 111.2 . . ?
C257 C256 H266 111.2 . . ?
C260 C256 H266 111.2 . . ?
H265 C256 H266 109.1 . . ?
O16' C257 C256 104(2) . . ?
O16' C257 H267 111.0 . . ?
C256 C257 H267 111.0 . . ?
O16' C257 H268 111.0 . . ?
C256 C257 H268 111.0 . . ?
H267 C257 H268 109.0 . . ?
C259 O16' C257 106.0(17) . . ?
O16' C259 C260 110.0(17) . . ?
O16' C259 H271 109.7 . . ?
C260 C259 H271 109.7 . . ?
O16' C259 H272 109.7 . . ?
C260 C259 H272 109.7 . . ?
H271 C259 H272 108.2 . . ?
C259 C260 C256 103.0(19) . . ?
C259 C260 H273 111.2 . . ?
C256 C260 H273 111.2 . . ?
C259 C260 H274 111.2 . . ?
C256 C260 H274 111.2 . . ?
H273 C260 H274 109.1 . . ?
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 O2 2.214(5) . ?
Hf1 O1 2.282(5) . ?
Hf1 C28 2.392(7) . ?
Hf1 C1 2.415(7) . ?
Hf1 Cl2 2.4371(18) . ?
Hf1 Cl1 2.440(2) . ?
Hf1 Cl3 2.471(2) . ?
Hf1 S2 2.9127(19) . ?
Hf1 S1 2.9536(18) . ?
P1 N2 1.640(7) . ?
P1 N1 1.652(6) . ?
P1 C1 1.708(7) . ?
P1 C10 1.804(8) . ?
P2 N4 1.633(6) . ?
P2 N3 1.671(6) . ?
P2 C28 1.717(7) . ?
P2 C37 1.810(8) . ?
S1 O1 1.495(5) . ?
S1 C1 1.610(7) . ?
S1 C22 1.783(8) . ?
S1 C16 1.787(9) . ?
S2 O2 1.496(5) . ?
S2 C28 1.606(7) . ?
S2 C43' 1.776(8) . ?
S2 C43 1.776(8) . ?
S2 C49 1.790(8) . ?
N1 C2 1.465(10) . ?
N1 C4 1.483(10) . ?
N2 C3 1.462(10) . ?
N2 C7 1.467(10) . ?
N3 C29 1.471(10) . ?
N3 C31 1.490(10) . ?
N4 C30 1.448(9) . ?
N4 C34 1.485(10) . ?
C2 C3 1.503(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C6 1.514(12) . ?
C4 C5 1.538(12) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.529(12) . ?
C7 C9 1.549(12) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.363(11) . ?
C10 C11 1.411(10) . ?
C11 C12 1.362(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.372(12) . ?
C16 C17 1.409(12) . ?
C17 C18 1.362(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.352(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(14) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.382(11) . ?
C22 C27 1.390(12) . ?
C23 C24 1.408(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.312(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.508(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.515(12) . ?
C31 C32 1.524(12) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.475(14) . ?
C34 C36 1.523(14) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.376(11) . ?
C37 C42 1.385(11) . ?
C38 C39 1.394(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.369(14) . ?
C43 C44 1.412(13) . ?
C44 C45 1.363(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(17) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C43' C48' 1.37(2) . ?
C43' C44' 1.40(2) . ?
C44' C45' 1.37(2) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.38(2) . ?
C45' H45' 0.9500 . ?
C46' C47' 1.38(2) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.38(2) . ?
C47' H47' 0.9500 . ?
C48' H48' 0.9500 . ?
C49 C50 1.376(12) . ?
C49 C54 1.379(12) . ?
C50 C51 1.399(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.324(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(14) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
Hf2 O4 2.230(5) . ?
Hf2 O3 2.279(5) . ?
Hf2 C82 2.385(7) . ?
Hf2 C55 2.424(7) . ?
Hf2 Cl5 2.4340(18) . ?
Hf2 Cl4 2.442(2) . ?
Hf2 Cl6 2.467(2) . ?
Hf2 S4 2.9163(19) . ?
Hf2 S3 2.9521(19) . ?
P3 N6 1.648(7) . ?
P3 N5 1.664(7) . ?
P3 C55 1.694(7) . ?
P3 C64 1.811(8) . ?
P4 N8 1.638(6) . ?
P4 N7 1.668(7) . ?
P4 C82 1.716(7) . ?
P4 C91 1.802(8) . ?
S3 O3 1.490(5) . ?
S3 C55 1.616(7) . ?
S3 C70 1.768(8) . ?
S3 C76 1.787(7) . ?
S4 O4 1.502(5) . ?
S4 C82 1.616(7) . ?
S4 C97 1.778(8) . ?
S4 C103 1.783(8) . ?
N5 C56 1.460(10) . ?
N5 C58 1.484(10) . ?
N6 C61 1.451(10) . ?
N6 C57 1.469(10) . ?
N7 C85 1.459(10) . ?
N7 C83 1.489(10) . ?
N8 C84 1.467(9) . ?
N8 C88 1.483(10) . ?
C56 C57 1.501(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.521(11) . ?
C58 C60 1.540(12) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.514(12) . ?
C61 C62 1.525(12) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.353(11) . ?
C64 C69 1.390(10) . ?
C65 C66 1.409(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.371(11) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.371(12) . ?
C70 C71 1.382(12) . ?
C71 C72 1.400(15) . ?
C71 H71 0.9500 . ?
C72 C73 1.333(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.358(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(13) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.367(11) . ?
C76 C81 1.398(11) . ?
C77 C78 1.416(12) . ?
C77 H77 0.9500 . ?
C78 C79 1.363(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.393(14) . ?
C79 H79 0.9500 . ?
C80 C81 1.394(11) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C83 C84 1.500(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.524(12) . ?
C85 C87 1.530(12) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.499(13) . ?
C88 C90 1.506(13) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.379(11) . ?
C91 C96 1.412(11) . ?
C92 C93 1.405(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.381(14) . ?
C93 H93 0.9500 . ?
C94 C95 1.367(14) . ?
C94 H94 0.9500 . ?
C95 C96 1.377(12) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.369(12) . ?
C97 C102 1.398(11) . ?
C98 C99 1.369(12) . ?
C98 H98 0.9500 . ?
C99 C100 1.384(13) . ?
C99 H99 0.9500 . ?
C100 C101 1.356(13) . ?
C100 H100 0.9500 . ?
C101 C102 1.376(12) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.374(11) . ?
C103 C108 1.399(11) . ?
C104 C105 1.394(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.362(13) . ?
C105 H105 0.9500 . ?
C106 C107 1.359(13) . ?
C106 H106 0.9500 . ?
C107 C108 1.382(12) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
Hf3 O5 2.200(9) . ?
Hf3 Cl9 2.353(5) . ?
Hf3 Cl7 2.423(4) . ?
Hf3 Cl8 2.429(5) . ?
Hf3 Cl10 2.435(4) . ?
Hf3 Cl11 2.449(6) . ?
O5 C109 1.454(16) . ?
O5 C112 1.479(13) . ?
C109 C110 1.469(17) . ?
C109 H109 0.9900 . ?
C109 H110 0.9900 . ?
C110 C111 1.491(19) . ?
C110 H111 0.9900 . ?
C110 H112 0.9900 . ?
C111 C112 1.501(16) . ?
C111 H113 0.9900 . ?
C111 H114 0.9900 . ?
C112 H115 0.9900 . ?
C112 H116 0.9900 . ?
Hf3' O5' 2.190(13) . ?
Hf3' Cl9' 2.349(11) . ?
Hf3' Cl8' 2.415(10) . ?
Hf3' Cl7' 2.422(10) . ?
Hf3' Cl20 2.427(10) . ?
Hf3' Cl21 2.437(11) . ?
O5' C209 1.46(2) . ?
O5' C212 1.486(17) . ?
C209 C210 1.47(2) . ?
C209 H209 0.9900 . ?
C209 H210 0.9900 . ?
C210 C211 1.49(2) . ?
C210 H211 0.9900 . ?
C210 H212 0.9900 . ?
C211 C212 1.51(2) . ?
C211 H213 0.9900 . ?
C211 H214 0.9900 . ?
C212 H215 0.9900 . ?
C212 H216 0.9900 . ?
Hf4 O6 2.181(9) . ?
Hf4 Cl16 2.306(16) . ?
Hf4 Cl15 2.319(15) . ?
Hf4 Cl14 2.392(11) . ?
Hf4 Cl12 2.553(15) . ?
Hf4 Cl13 2.564(18) . ?
O6 C116 1.454(15) . ?
O6 C113 1.506(15) . ?
C113 C114 1.464(18) . ?
C113 H117 0.9900 . ?
C113 H118 0.9900 . ?
C114 C115 1.514(12) . ?
C114 H119 0.9900 . ?
C114 H120 0.9900 . ?
C115 C116 1.466(17) . ?
C115 H121 0.9900 . ?
C115 H122 0.9900 . ?
C116 H123 0.9900 . ?
C116 H124 0.9900 . ?
Hf4' Cl23 2.09(4) . ?
Hf4' Cl22 2.11(4) . ?
Hf4' O6' 2.210(12) . ?
Hf4' Cl24 2.36(3) . ?
Hf4' Cl25 2.77(3) . ?
Hf4' Cl26 2.77(4) . ?
O6' C216 1.43(3) . ?
O6' C213 1.53(3) . ?
C213 C214 1.45(3) . ?
C213 H217 0.9900 . ?
C213 H218 0.9900 . ?
C214 C215 1.511(13) . ?
C214 H219 0.9900 . ?
C214 H220 0.9900 . ?
C215 C216 1.499(13) . ?
C215 H221 0.9900 . ?
C215 H222 0.9900 . ?
C216 H223 0.9900 . ?
C216 H224 0.9900 . ?
O7 C120 1.39(2) . ?
O7 C117 1.44(3) . ?
C117 C118 1.46(3) . ?
C117 H125 0.9900 . ?
C117 H126 0.9900 . ?
C118 C119 1.47(2) . ?
C118 H127 0.9900 . ?
C118 H128 0.9900 . ?
C119 C120 1.49(2) . ?
C119 H129 0.9900 . ?
C119 H130 0.9900 . ?
C120 H131 0.9900 . ?
C120 H132 0.9900 . ?
O14 C121 1.337(17) . ?
O14 C124 1.382(17) . ?
C121 C122 1.373(19) . ?
C121 H137 0.9900 . ?
C121 H138 0.9900 . ?
C122 C123 1.39(2) . ?
C122 H133 0.9900 . ?
C122 H134 0.9900 . ?
C123 C124 1.391(19) . ?
C123 H141 0.9900 . ?
C123 H142 0.9900 . ?
C124 H139 0.9900 . ?
C124 H140 0.9900 . ?
O13 C150 1.362(19) . ?
O13 C147 1.404(18) . ?
C147 C148 1.503(12) . ?
C147 H173 0.9900 . ?
C147 H174 0.9900 . ?
C148 C149 1.457(13) . ?
C148 H175 0.9900 . ?
C148 H176 0.9900 . ?
C149 C150 1.43(2) . ?
C149 H177 0.9900 . ?
C149 H178 0.9900 . ?
C150 H179 0.9900 . ?
C150 H180 0.9900 . ?
C131 O12 1.380(12) . ?
C131 C135 1.44(2) . ?
C131 H143 0.9900 . ?
C131 H144 0.9900 . ?
O12 C133 1.362(16) . ?
C133 C134 1.44(2) . ?
C133 H147 0.9900 . ?
C133 H148 0.9900 . ?
C134 C135 1.49(3) . ?
C134 H149 0.9900 . ?
C134 H150 0.9900 . ?
C135 H151 0.9900 . ?
C135 H152 0.9900 . ?
C231 O12' 1.38(2) . ?
C231 C235 1.45(3) . ?
C231 H335 0.9900 . ?
C231 H336 0.9900 . ?
O12' C233 1.37(2) . ?
C233 C234 1.45(3) . ?
C233 H339 0.9900 . ?
C233 H340 0.9900 . ?
C234 C235 1.506(14) . ?
C234 H341 0.9900 . ?
C234 H342 0.9900 . ?
C235 H343 0.9900 . ?
C235 H344 0.9900 . ?
C136 C137 1.430(19) . ?
C136 C140 1.51(2) . ?
C136 H153 0.9900 . ?
C136 H154 0.9900 . ?
C137 O10 1.566(17) . ?
C137 H155 0.9900 . ?
C137 H156 0.9900 . ?
O10 C139 1.492(19) . ?
C139 C140 1.377(12) . ?
C139 H159 0.9900 . ?
C139 H160 0.9900 . ?
C140 H161 0.9900 . ?
C140 H162 0.9900 . ?
C141 C142 1.46(2) . ?
C141 C145 1.49(3) . ?
C141 H163 0.9900 . ?
C141 H164 0.9900 . ?
C142 O11 1.391(18) . ?
C142 H165 0.9900 . ?
C142 H166 0.9900 . ?
O11 C144 1.400(18) . ?
C144 C145 1.46(2) . ?
C144 H169 0.9900 . ?
C144 H170 0.9900 . ?
C145 H171 0.9900 . ?
C145 H172 0.9900 . ?
C241 C242 1.46(3) . ?
C241 C245 1.50(3) . ?
C241 H253 0.9900 . ?
C241 H254 0.9900 . ?
C242 O11' 1.40(3) . ?
C242 H255 0.9900 . ?
C242 H256 0.9900 . ?
O11' C244 1.44(3) . ?
C244 C245 1.44(3) . ?
C244 H259 0.9900 . ?
C244 H260 0.9900 . ?
C245 H261 0.9900 . ?
C245 H262 0.9900 . ?
C151 C155 1.38(3) . ?
C151 C152 1.42(2) . ?
C151 H183 0.9900 . ?
C151 H184 0.9900 . ?
C152 O15 1.48(2) . ?
C152 H185 0.9900 . ?
C152 H186 0.9900 . ?
O15 C154 1.47(2) . ?
C154 C155 1.37(2) . ?
C154 H189 0.9900 . ?
C154 H190 0.9900 . ?
C155 H191 0.9900 . ?
C155 H192 0.9900 . ?
C156 C157 1.446(19) . ?
C156 C160 1.53(3) . ?
C156 H193 0.9900 . ?
C156 H194 0.9900 . ?
C157 O16 1.39(2) . ?
C157 H195 0.9900 . ?
C157 H196 0.9900 . ?
O16 C159 1.390(19) . ?
C159 C160 1.45(2) . ?
C159 H199 0.9900 . ?
C159 H200 0.9900 . ?
C160 H201 0.9900 . ?
C160 H202 0.9900 . ?
C256 C257 1.46(2) . ?
C256 C260 1.51(3) . ?
C256 H265 0.9900 . ?
C256 H266 0.9900 . ?
C257 O16' 1.44(2) . ?
C257 H267 0.9900 . ?
C257 H268 0.9900 . ?
O16' C259 1.40(2) . ?
C259 C260 1.45(2) . ?
C259 H271 0.9900 . ?
C259 H272 0.9900 . ?
C260 H273 0.9900 . ?
C260 H274 0.9900 . ?
