#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:13:51 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/86/4088679.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_4088679
loop_
_publ_author_name
'Chadwick, F. Mark'
'Cooper, Robert T.'
'O’Hare, Dermot'
_publ_section_title
;
 Zirconium and Hafnium Permethylpentalene Compounds
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2092
_journal_paper_doi               10.1021/acs.organomet.6b00301
_journal_volume                  35
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_compound_source        SYN
_chemical_formula_moiety         'C28 H36 Hf1'
_chemical_formula_sum            'C28 H36 Hf'
_chemical_formula_weight         551.08
_chemical_melting_point          ?
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-22
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.1993(3)
_cell_length_b                   28.0554(5)
_cell_length_c                   18.4489(3)
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     8902.2(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42608
_diffrn_reflns_theta_full        26.949
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         5.203
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.66
_refine_diff_density_min         -7.16
_refine_ls_extinction_coef       580(30)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9683
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10122
_refine_ls_number_restraints     553
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.0195052
_refine_ls_shift/su_mean         0.0015718
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 49.1 75.7 36.9 9.18 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2363
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2361
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7166
_reflns_number_total             10125
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.63
_oxford_diffrn_Wilson_scale      400.14
_oxford_refine_ls_r_factor_ref   0.0878
_oxford_refine_ls_scale          0.06891(4)
_oxford_reflns_number_all        10125
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '149fmc12 At 17:46 on 12/12'
_cod_data_source_file            om6b00301_si_002.cif
_cod_data_source_block           1Hf
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2 2 21 '
_cod_original_formula_sum        'C28 H36 Hf1'
_cod_database_code               4088679
_iucr_refine_instructions_details_constraints
;
#
# Punched on 22/03/16 at 19:38:13
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) H   ( 423,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) H   ( 483,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
#
# Punched on 22/03/16 at 19:38:13
#
#LIST     16                                                                    
NO 
DIST 0.00,0.01 = MEAN C(1) TO C(2) C(2) TO C(3) 
CONT C(3) TO C(4) C(4) TO C(5) C(5) TO C(6) C(6) TO C(7) 
CONT C(7) TO C(8) 
DIST 0.00,0.01 = MEAN C(15) TO C(16) C(16) TO C(17) 
CONT C(17) TO C(18) C(18) TO C(19) C(19) TO C(20) C(20) TO C(21) 
CONT C(21) TO C(22) 
DIST 0.00,0.01 = MEAN C(29) TO C(30) C(30) TO C(31) 
CONT C(31) TO C(32) C(32) TO C(33) C(33) TO C(34) C(34) TO C(35) 
CONT C(35) TO C(36) 
DIST 0.00,0.01 = MEAN C(43) TO C(44) C(44) TO C(45) 
CONT C(45) TO C(46) 
DIST 0.00,0.01 = MEAN C(50) TO C(51) C(51) TO C(52) 
CONT C(52) TO C(53) 
DIST 0.00,0.01 = MEAN C(1) TO C(9) C(2) TO C(10) 
CONT C(3) TO C(11) C(5) TO C(12) C(6) TO C(13) 
CONT C(7) TO C(14) C(15) TO C(23) C(16) TO C(24) 
CONT C(17) TO C(25) C(19) TO C(26) C(20) TO C(27) 
CONT C(21) TO C(28) C(29) TO C(37) C(30) TO C(38) 
CONT C(31) TO C(39) C(33) TO C(40) C(34) TO C(41) 
CONT C(35) TO C(42) C(43) TO C(47) C(44) TO C(48) 
CONT C(45) TO C(49) C(50) TO C(54) C(51) TO C(55) 
CONT C(52) TO C(56) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.02000 = C(1) TO C(2) 
U(IJ) .0, 0.02000 = C(1) TO C(8) 
U(IJ) .0, 0.04000 = C(1) TO C(9) 
U(IJ) .0, 0.02000 = C(1) TO HF(1) 
U(IJ) .0, 0.02000 = C(2) TO C(3) 
U(IJ) .0, 0.04000 = C(2) TO C(10) 
U(IJ) .0, 0.02000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(3) TO C(11) 
U(IJ) .0, 0.02000 = C(3) TO HF(1) 
U(IJ) .0, 0.02000 = C(4) TO C(5) 
U(IJ) .0, 0.02000 = C(4) TO C(8) 
U(IJ) .0, 0.02000 = C(4) TO HF(1) 
U(IJ) .0, 0.02000 = C(5) TO C(6) 
U(IJ) .0, 0.04000 = C(5) TO C(12) 
U(IJ) .0, 0.02000 = C(5) TO HF(1) 
U(IJ) .0, 0.02000 = C(6) TO C(7) 
U(IJ) .0, 0.04000 = C(6) TO C(13) 
U(IJ) .0, 0.02000 = C(7) TO C(8) 
U(IJ) .0, 0.04000 = C(7) TO C(14) 
U(IJ) .0, 0.02000 = C(7) TO HF(1) 
U(IJ) .0, 0.02000 = C(8) TO HF(1) 
U(IJ) .0, 0.02000 = C(15) TO C(16) 
U(IJ) .0, 0.02000 = C(15) TO C(22) 
U(IJ) .0, 0.04000 = C(15) TO C(23) 
U(IJ) .0, 0.02000 = C(15) TO HF(1) 
U(IJ) .0, 0.02000 = C(16) TO C(17) 
U(IJ) .0, 0.04000 = C(16) TO C(24) 
U(IJ) .0, 0.02000 = C(17) TO C(18) 
U(IJ) .0, 0.04000 = C(17) TO C(25) 
U(IJ) .0, 0.02000 = C(17) TO HF(1) 
U(IJ) .0, 0.02000 = C(18) TO C(19) 
U(IJ) .0, 0.02000 = C(18) TO C(22) 
U(IJ) .0, 0.02000 = C(18) TO HF(1) 
U(IJ) .0, 0.02000 = C(19) TO C(20) 
U(IJ) .0, 0.04000 = C(19) TO C(26) 
U(IJ) .0, 0.02000 = C(19) TO HF(1) 
U(IJ) .0, 0.02000 = C(20) TO C(21) 
U(IJ) .0, 0.04000 = C(20) TO C(27) 
U(IJ) .0, 0.02000 = C(21) TO C(22) 
U(IJ) .0, 0.04000 = C(21) TO C(28) 
U(IJ) .0, 0.02000 = C(21) TO HF(1) 
U(IJ) .0, 0.02000 = C(22) TO HF(1) 
U(IJ) .0, 0.02000 = C(29) TO C(30) 
U(IJ) .0, 0.02000 = C(29) TO C(36) 
U(IJ) .0, 0.04000 = C(29) TO C(37) 
U(IJ) .0, 0.02000 = C(29) TO HF(2) 
U(IJ) .0, 0.02000 = C(30) TO C(31) 
U(IJ) .0, 0.04000 = C(30) TO C(38) 
U(IJ) .0, 0.02000 = C(30) TO HF(2) 
U(IJ) .0, 0.02000 = C(31) TO C(32) 
U(IJ) .0, 0.04000 = C(31) TO C(39) 
U(IJ) .0, 0.02000 = C(32) TO C(33) 
U(IJ) .0, 0.02000 = C(32) TO C(36) 
U(IJ) .0, 0.02000 = C(33) TO C(34) 
U(IJ) .0, 0.04000 = C(33) TO C(40) 
U(IJ) .0, 0.02000 = C(33) TO HF(2) 
U(IJ) .0, 0.02000 = C(34) TO C(35) 
U(IJ) .0, 0.04000 = C(34) TO C(41) 
U(IJ) .0, 0.02000 = C(34) TO HF(2) 
U(IJ) .0, 0.02000 = C(35) TO C(36) 
U(IJ) .0, 0.04000 = C(35) TO C(42) 
U(IJ) .0, 0.02000 = C(35) TO HF(2) 
U(IJ) .0, 0.02000 = C(36) TO HF(2) 
U(IJ) .0, 0.02000 = C(43) TO C(46,3,1,0,0,1) 
U(IJ) .0, 0.02000 = C(43) TO C(44) 
U(IJ) .0, 0.04000 = C(43) TO C(47) 
U(IJ) .0, 0.02000 = C(43) TO HF(3) 
U(IJ) .0, 0.02000 = C(44) TO C(45) 
U(IJ) .0, 0.04000 = C(44) TO C(48) 
U(IJ) .0, 0.02000 = C(45) TO C(46) 
U(IJ) .0, 0.04000 = C(45) TO C(49) 
U(IJ) .0, 0.02000 = C(45) TO HF(3) 
U(IJ) .0, 0.02000 = C(46) TO C(46,3,1,0,0,1) 
U(IJ) .0, 0.02000 = C(46) TO HF(3) 
U(IJ) .0, 0.02000 = C(50) TO C(53,3,1,0,0,1) 
U(IJ) .0, 0.02000 = C(50) TO C(51) 
U(IJ) .0, 0.04000 = C(50) TO C(54) 
U(IJ) .0, 0.02000 = C(50) TO HF(3) 
U(IJ) .0, 0.02000 = C(51) TO C(52) 
U(IJ) .0, 0.04000 = C(51) TO C(55) 
U(IJ) .0, 0.02000 = C(52) TO C(53) 
U(IJ) .0, 0.04000 = C(52) TO C(56) 
U(IJ) .0, 0.02000 = C(52) TO HF(3) 
U(IJ) .0, 0.02000 = C(53) TO C(53,3,1,0,0,1) 
U(IJ) .0, 0.02000 = C(53) TO HF(3) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,-z
x+1/2,-y+1/2,-z
-x,y,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.3473(6) 0.3160(4) 1.1407(6) 0.0302 1.0000 Uani D U
C2 C 0.3237(6) 0.3096(5) 1.2134(5) 0.0333 1.0000 Uani D U
C3 C 0.2417(5) 0.3137(4) 1.2217(5) 0.0291 1.0000 Uani D U
C4 C 0.2125(6) 0.3277(4) 1.1530(5) 0.0287 1.0000 Uani D U
C5 C 0.1431(5) 0.3173(4) 1.1133(6) 0.0305 1.0000 Uani D U
C6 C 0.1664(5) 0.3107(5) 1.0405(5) 0.0325 1.0000 Uani D U
C7 C 0.2487(6) 0.3130(4) 1.0322(5) 0.0330 1.0000 Uani D U
C8 C 0.2782(6) 0.3287(4) 1.1001(5) 0.0268 1.0000 Uani D U
C9 C 0.4304(6) 0.3170(5) 1.1133(7) 0.0334 1.0000 Uani D U
C10 C 0.3797(7) 0.3012(5) 1.2743(7) 0.0372 1.0000 Uani D U
C11 C 0.1964(8) 0.3111(5) 1.2922(6) 0.0336 1.0000 Uani D U
C12 C 0.0603(6) 0.3170(5) 1.1405(8) 0.0387 1.0000 Uani D U
C13 C 0.1098(7) 0.3034(6) 0.9791(7) 0.0449 1.0000 Uani D U
C14 C 0.2942(9) 0.3115(5) 0.9621(6) 0.0455 1.0000 Uani D U
C15 C 0.3273(6) 0.1903(5) 1.0694(5) 0.0317 1.0000 Uani D U
C16 C 0.3649(5) 0.1922(4) 1.1392(5) 0.0274 1.0000 Uani D U
C17 C 0.3112(5) 0.1856(4) 1.1973(5) 0.0254 1.0000 Uani D U
C18 C 0.2382(5) 0.1749(4) 1.1617(6) 0.0270 1.0000 Uani D U
C19 C 0.1605(6) 0.1901(5) 1.1812(6) 0.0377 1.0000 Uani D U
C20 C 0.1233(6) 0.1918(4) 1.1120(5) 0.0325 1.0000 Uani D U
C21 C 0.1743(6) 0.1866(4) 1.0517(5) 0.0264 1.0000 Uani D U
C22 C 0.2477(6) 0.1746(4) 1.0852(6) 0.0268 1.0000 Uani D U
C23 C 0.3696(7) 0.1924(6) 0.9977(6) 0.0397 1.0000 Uani D U
C24 C 0.4518(5) 0.1966(5) 1.1461(8) 0.0348 1.0000 Uani D U
C25 C 0.3286(8) 0.1842(5) 1.2775(5) 0.0363 1.0000 Uani D U
C26 C 0.1176(8) 0.1913(5) 1.2525(6) 0.0405 1.0000 Uani D U
C27 C 0.0371(6) 0.1968(5) 1.1021(7) 0.0366 1.0000 Uani D U
C28 C 0.1596(10) 0.1861(5) 0.9715(5) 0.0407 1.0000 Uani D U
C29 C 0.4891(11) 0.0604(9) 0.8947(15) 0.1047 1.0000 Uani D U
C30 C 0.5715(9) 0.0576(6) 0.9203(13) 0.0838 1.0000 Uani D U
C31 C 0.6007(9) 0.0630(7) 0.9956(13) 0.1087 1.0000 Uani D U
C32 C 0.5179(10) 0.0775(7) 1.0066(12) 0.0958 1.0000 Uani D U
C33 C 0.5009(9) 0.0676(6) 1.0839(11) 0.0842 1.0000 Uani D U
C34 C 0.4154(7) 0.0619(5) 1.0710(8) 0.0487 1.0000 Uani D U
C35 C 0.3834(8) 0.0632(7) 0.9965(9) 0.0726 1.0000 Uani D U
C36 C 0.4584(12) 0.0763(8) 0.9603(17) 0.0955 1.0000 Uani D U
C37 C 0.4227(16) 0.0603(7) 0.8408(16) 0.1145 1.0000 Uani D U
C38 C 0.6236(12) 0.0511(6) 0.8557(13) 0.0962 1.0000 Uani D U
C39 C 0.6866(9) 0.0608(9) 1.0124(17) 0.1289 1.0000 Uani D U
C40 C 0.5536(13) 0.0656(7) 1.1504(11) 0.0830 1.0000 Uani D U
C41 C 0.3628(9) 0.0590(6) 1.1363(9) 0.0507 1.0000 Uani D U
C42 C 0.2976(9) 0.0607(8) 0.9797(14) 0.0975 1.0000 Uani D U
C43 C -0.0047(8) 0.0606(5) 0.6559(10) 0.0670 1.0000 Uani D U
C44 C 0.0784(8) 0.0576(5) 0.6649(8) 0.0513 1.0000 Uani D U
C45 C 0.1024(7) 0.0640(6) 0.7386(9) 0.0667 1.0000 Uani D U
C46 C 0.0311(9) 0.0764(5) 0.7751(12) 0.0699 1.0000 Uani D U
C47 C -0.0492(10) 0.0590(6) 0.5854(10) 0.0672 1.0000 Uani D U
C48 C 0.1351(10) 0.0513(6) 0.6032(9) 0.0600 1.0000 Uani D U
C49 C 0.1859(8) 0.0643(7) 0.7641(14) 0.0713 1.0000 Uani D U
C50 C 0.0641(11) -0.0694(6) 0.6794(9) 0.0785 1.0000 Uani D U
C51 C 0.1200(8) -0.0614(6) 0.7383(9) 0.0688 1.0000 Uani D U
C52 C 0.0811(8) -0.0630(5) 0.8092(9) 0.0612 1.0000 Uani D U
C53 C 0.0025(9) -0.0793(5) 0.7911(12) 0.0721 1.0000 Uani D U
C54 C 0.0844(10) -0.0683(6) 0.5990(10) 0.0620 1.0000 Uani D U
C55 C 0.2068(8) -0.0553(6) 0.7300(14) 0.0762 1.0000 Uani D U
C56 C 0.1246(10) -0.0605(5) 0.8801(10) 0.0583 1.0000 Uani D U
Hf1 Hf 0.24424(2) 0.251230(13) 1.12557(2) 0.0174 1.0000 Uani . U
Hf2 Hf 0.49211(5) 0.0000 1.0000 0.0637 1.0000 Uani S TU
Hf3 Hf 0.0000 -0.00118(2) 0.7500 0.0602 1.0000 Uani S TU
H91 H 0.4348 0.2959 1.0720 0.0490 1.0000 Uiso R .
H92 H 0.4440 0.3489 1.0989 0.0490 1.0000 Uiso R .
H93 H 0.4652 0.3064 1.1510 0.0490 1.0000 Uiso R .
H101 H 0.3566 0.2802 1.3094 0.0479 1.0000 Uiso R .
H102 H 0.3921 0.3310 1.2972 0.0479 1.0000 Uiso R .
H103 H 0.4265 0.2869 1.2557 0.0481 1.0000 Uiso R .
H111 H 0.1431 0.3030 1.2839 0.0470 1.0000 Uiso R .
H112 H 0.1986 0.3417 1.3154 0.0472 1.0000 Uiso R .
H113 H 0.2198 0.2876 1.3232 0.0469 1.0000 Uiso R .
H121 H 0.0249 0.3132 1.1005 0.0591 1.0000 Uiso R .
H122 H 0.0504 0.3471 1.1642 0.0591 1.0000 Uiso R .
H123 H 0.0532 0.2913 1.1746 0.0591 1.0000 Uiso R .
H131 H 0.1308 0.2814 0.9441 0.0600 1.0000 Uiso R .
H132 H 0.1002 0.3337 0.9562 0.0601 1.0000 Uiso R .
H133 H 0.0617 0.2910 0.9978 0.0599 1.0000 Uiso R .
H141 H 0.3473 0.3027 0.9703 0.0620 1.0000 Uiso R .
H142 H 0.2929 0.3429 0.9416 0.0621 1.0000 Uiso R .
H143 H 0.2713 0.2894 0.9285 0.0619 1.0000 Uiso R .
H231 H 0.3338 0.1985 0.9590 0.0571 1.0000 Uiso R .
H232 H 0.4087 0.2168 0.9980 0.0570 1.0000 Uiso R .
H233 H 0.3941 0.1620 0.9904 0.0570 1.0000 Uiso R .
H241 H 0.4643 0.2115 1.1914 0.0461 1.0000 Uiso R .
H242 H 0.4721 0.2155 1.1070 0.0461 1.0000 Uiso R .
H243 H 0.4753 0.1655 1.1445 0.0460 1.0000 Uiso R .
H251 H 0.2903 0.2024 1.3037 0.0559 1.0000 Uiso R .
H252 H 0.3795 0.1969 1.2859 0.0560 1.0000 Uiso R .
H253 H 0.3271 0.1516 1.2930 0.0560 1.0000 Uiso R .
H261 H 0.0709 0.2101 1.2485 0.0619 1.0000 Uiso R .
H262 H 0.1509 0.2049 1.2887 0.0621 1.0000 Uiso R .
H263 H 0.1044 0.1591 1.2656 0.0621 1.0000 Uiso R .
H271 H 0.0274 0.2159 1.0596 0.0510 1.0000 Uiso R .
H272 H 0.0151 0.2124 1.1439 0.0510 1.0000 Uiso R .
H273 H 0.0133 0.1661 1.0964 0.0511 1.0000 Uiso R .
H281 H 0.1916 0.2098 0.9471 0.0508 1.0000 Uiso R .
H282 H 0.1045 0.1929 0.9639 0.0511 1.0000 Uiso R .
H283 H 0.1720 0.1542 0.9535 0.0509 1.0000 Uiso R .
H371 H 0.3742 0.0612 0.8665 0.1830 1.0000 Uiso R .
H372 H 0.4267 0.0881 0.8103 0.1831 1.0000 Uiso R .
H373 H 0.4246 0.0322 0.8113 0.1830 1.0000 Uiso R .
H381 H 0.6501 0.0210 0.8579 0.1830 1.0000 Uiso R .
H382 H 0.6610 0.0765 0.8552 0.1830 1.0000 Uiso R .
H383 H 0.5926 0.0525 0.8124 0.1830 1.0000 Uiso R .
H391 H 0.7030 0.0899 1.0351 0.2170 1.0000 Uiso R .
H392 H 0.6938 0.0346 1.0454 0.2170 1.0000 Uiso R .
H393 H 0.7170 0.0554 0.9694 0.2170 1.0000 Uiso R .
H401 H 0.5362 0.0408 1.1824 0.1279 1.0000 Uiso R .
H402 H 0.5519 0.0956 1.1756 0.1280 1.0000 Uiso R .
H403 H 0.6061 0.0591 1.1366 0.1280 1.0000 Uiso R .
H411 H 0.3391 0.0279 1.1402 0.0720 1.0000 Uiso R .
H412 H 0.3227 0.0828 1.1334 0.0720 1.0000 Uiso R .
H413 H 0.3939 0.0646 1.1787 0.0721 1.0000 Uiso R .
H421 H 0.2895 0.0417 0.9372 0.1550 1.0000 Uiso R .
H422 H 0.2780 0.0923 0.9713 0.1550 1.0000 Uiso R .
H423 H 0.2701 0.0467 1.0197 0.1550 1.0000 Uiso R .
H471 H -0.1038 0.0614 0.5957 0.0920 1.0000 Uiso R .
H472 H -0.0335 0.0853 0.5550 0.0921 1.0000 Uiso R .
H473 H -0.0390 0.0295 0.5608 0.0920 1.0000 Uiso R .
H481 H 0.1612 0.0211 0.6069 0.0921 1.0000 Uiso R .
H482 H 0.1727 0.0766 0.6043 0.0920 1.0000 Uiso R .
H483 H 0.1066 0.0525 0.5583 0.0921 1.0000 Uiso R .
H491 H 0.1903 0.0446 0.8065 0.1000 1.0000 Uiso R .
H492 H 0.2205 0.0525 0.7275 0.1000 1.0000 Uiso R .
H493 H 0.2000 0.0966 0.7761 0.1001 1.0000 Uiso R .
H541 H 0.0703 -0.0985 0.5777 0.0791 1.0000 Uiso R .
H542 H 0.1394 -0.0630 0.5919 0.0790 1.0000 Uiso R .
H543 H 0.0554 -0.0430 0.5758 0.0789 1.0000 Uiso R .
H551 H 0.2299 -0.0437 0.7740 0.1080 1.0000 Uiso R .
H552 H 0.2292 -0.0857 0.7178 0.1081 1.0000 Uiso R .
H553 H 0.2163 -0.0329 0.6916 0.1081 1.0000 Uiso R .
H561 H 0.0929 -0.0751 0.9169 0.0812 1.0000 Uiso R .
H562 H 0.1729 -0.0775 0.8761 0.0810 1.0000 Uiso R .
H563 H 0.1351 -0.0279 0.8934 0.0810 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Hf -0.5830 6.1852 29.1440 1.8326 15.1726 9.5999 14.7586 0.2751 4.3001 72.0290
8.5815 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 C8 . 106.6(8) yes
C2 . C1 C9 . 126.2(10) yes
C8 . C1 C9 . 126.5(9) yes
C2 . C1 Hf1 . 79.2(6) yes
C8 . C1 Hf1 . 63.2(5) yes
C9 . C1 Hf1 . 129.1(8) yes
C1 . C2 C3 . 112.2(8) yes
C1 . C2 C10 . 123.2(10) yes
C3 . C2 C10 . 124.6(10) yes
C2 . C3 C4 . 106.0(8) yes
C2 . C3 C11 . 126.7(9) yes
C4 . C3 C11 . 126.6(9) yes
C2 . C3 Hf1 . 81.3(7) yes
C4 . C3 Hf1 . 64.3(6) yes
C11 . C3 Hf1 . 125.8(8) yes
C3 . C4 C5 . 134.1(10) yes
C3 . C4 C8 . 108.8(9) yes
C5 . C4 C8 . 107.4(8) yes
C3 . C4 Hf1 . 81.5(6) yes
C5 . C4 Hf1 . 83.8(7) yes
C8 . C4 Hf1 . 72.0(6) yes
C4 . C5 C6 . 106.1(8) yes
C4 . C5 C12 . 128.1(10) yes
C6 . C5 C12 . 125.6(10) yes
C4 . C5 Hf1 . 62.3(6) yes
C6 . C5 Hf1 . 78.3(7) yes
C12 . C5 Hf1 . 127.6(9) yes
C5 . C6 C7 . 112.2(8) yes
C5 . C6 C13 . 123.3(10) yes
C7 . C6 C13 . 124.5(10) yes
C6 . C7 C8 . 105.9(9) yes
C6 . C7 C14 . 127.2(10) yes
C8 . C7 C14 . 125.2(10) yes
C6 . C7 Hf1 . 82.1(7) yes
C8 . C7 Hf1 . 67.1(6) yes
C14 . C7 Hf1 . 126.8(8) yes
C4 . C8 C1 . 106.1(8) yes
C4 . C8 C7 . 107.4(8) yes
C1 . C8 C7 . 132.2(11) yes
C4 . C8 Hf1 . 69.9(6) yes
C1 . C8 Hf1 . 82.5(6) yes
C7 . C8 Hf1 . 78.2(6) yes
C1 . C9 H91 . 109.1 no
C1 . C9 H92 . 109.7 no
H91 . C9 H92 . 109.5 no
C1 . C9 H93 . 109.7 no
H91 . C9 H93 . 109.3 no
H92 . C9 H93 . 109.5 no
C2 . C10 H101 . 109.7 no
C2 . C10 H102 . 109.6 no
H101 . C10 H102 . 109.3 no
C2 . C10 H103 . 109.6 no
H101 . C10 H103 . 109.2 no
H102 . C10 H103 . 109.5 no
C3 . C11 H111 . 111.5 no
C3 . C11 H112 . 108.6 no
H111 . C11 H112 . 108.6 no
C3 . C11 H113 . 109.1 no
H111 . C11 H113 . 109.4 no
H112 . C11 H113 . 109.5 no
C5 . C12 H121 . 110.0 no
C5 . C12 H122 . 108.3 no
H121 . C12 H122 . 109.4 no
C5 . C12 H123 . 109.9 no
H121 . C12 H123 . 109.6 no
H122 . C12 H123 . 109.6 no
C6 . C13 H131 . 110.4 no
C6 . C13 H132 . 108.6 no
H131 . C13 H132 . 109.6 no
C6 . C13 H133 . 109.5 no
H131 . C13 H133 . 109.4 no
H132 . C13 H133 . 109.3 no
C7 . C14 H141 . 111.5 no
C7 . C14 H142 . 107.3 no
H141 . C14 H142 . 108.7 no
C7 . C14 H143 . 110.9 no
H141 . C14 H143 . 109.2 no
H142 . C14 H143 . 109.2 no
C16 . C15 C22 . 104.6(8) yes
C16 . C15 C23 . 124.4(10) yes
C22 . C15 C23 . 129.4(10) yes
C16 . C15 Hf1 . 81.9(6) yes
C22 . C15 Hf1 . 65.4(6) yes
C23 . C15 Hf1 . 128.4(9) yes
C15 . C16 C17 . 112.0(8) yes
C15 . C16 C24 . 121.5(9) yes
C17 . C16 C24 . 126.3(9) yes
C16 . C17 C18 . 104.4(7) yes
C16 . C17 C25 . 127.6(9) yes
C18 . C17 C25 . 127.7(9) yes
C16 . C17 Hf1 . 79.0(6) yes
C18 . C17 Hf1 . 61.4(5) yes
C25 . C17 Hf1 . 128.1(8) yes
C17 . C18 C19 . 128.8(9) yes
C17 . C18 C22 . 110.7(8) yes
C19 . C18 C22 . 110.7(9) yes
C17 . C18 Hf1 . 84.1(6) yes
C19 . C18 Hf1 . 80.5(7) yes
C22 . C18 Hf1 . 72.9(6) yes
C18 . C19 C20 . 101.6(8) yes
C18 . C19 C26 . 132.4(10) yes
C20 . C19 C26 . 124.1(9) yes
C18 . C19 Hf1 . 64.0(6) yes
C20 . C19 Hf1 . 82.3(7) yes
C26 . C19 Hf1 . 129.4(9) yes
C19 . C20 C21 . 114.8(8) yes
C19 . C20 C27 . 123.6(9) yes
C21 . C20 C27 . 121.6(9) yes
C20 . C21 C22 . 103.2(8) yes
C20 . C21 C28 . 131.8(10) yes
C22 . C21 C28 . 124.5(10) yes
C20 . C21 Hf1 . 78.6(6) yes
C22 . C21 Hf1 . 61.8(6) yes
C28 . C21 Hf1 . 127.5(8) yes
C15 . C22 C21 . 131.3(10) yes
C15 . C22 C18 . 107.6(8) yes
C21 . C22 C18 . 108.9(9) yes
C15 . C22 Hf1 . 78.8(7) yes
C21 . C22 Hf1 . 84.1(7) yes
C18 . C22 Hf1 . 70.5(6) yes
C15 . C23 H231 . 110.5 no
C15 . C23 H232 . 111.1 no
H231 . C23 H232 . 109.0 no
C15 . C23 H233 . 107.4 no
H231 . C23 H233 . 109.7 no
H232 . C23 H233 . 109.1 no
C16 . C24 H241 . 109.4 no
C16 . C24 H242 . 110.2 no
H241 . C24 H242 . 109.3 no
C16 . C24 H243 . 109.9 no
H241 . C24 H243 . 109.1 no
H242 . C24 H243 . 108.9 no
C17 . C25 H251 . 110.0 no
C17 . C25 H252 . 109.4 no
H251 . C25 H252 . 110.3 no
C17 . C25 H253 . 108.1 no
H251 . C25 H253 . 109.8 no
H252 . C25 H253 . 109.3 no
C19 . C26 H261 . 110.7 no
C19 . C26 H262 . 108.9 no
H261 . C26 H262 . 109.4 no
C19 . C26 H263 . 108.4 no
H261 . C26 H263 . 109.6 no
H262 . C26 H263 . 109.8 no
C20 . C27 H271 . 108.8 no
C20 . C27 H272 . 109.5 no
H271 . C27 H272 . 109.4 no
C20 . C27 H273 . 110.4 no
H271 . C27 H273 . 109.5 no
H272 . C27 H273 . 109.2 no
C21 . C28 H281 . 110.8 no
C21 . C28 H282 . 107.7 no
H281 . C28 H282 . 110.2 no
C21 . C28 H283 . 107.9 no
H281 . C28 H283 . 110.1 no
H282 . C28 H283 . 110.1 no
C30 . C29 C36 . 95.8(19) yes
C30 . C29 C37 . 157(3) yes
C36 . C29 C37 . 107(2) yes
C29 . C30 C31 . 127.6(18) yes
C29 . C30 C38 . 108.6(20) yes
C31 . C30 C38 . 123.7(15) yes
C29 . C30 Hf2 . 73.2(12) yes
C31 . C30 Hf2 . 73.1(11) yes
C38 . C30 Hf2 . 133.9(12) yes
C30 . C31 C32 . 80.5(14) yes
C30 . C31 C39 . 121.2(18) yes
C32 . C31 C39 . 156(2) yes
C30 . C31 Hf2 . 73.4(11) yes
C32 . C31 Hf2 . 59.4(10) yes
C39 . C31 Hf2 . 132.4(15) yes
C31 . C32 C33 . 105.6(17) yes
C31 . C32 C36 . 129.5(20) yes
C33 . C32 C36 . 117.5(16) yes
C32 . C33 C34 . 93.5(12) yes
C32 . C33 C40 . 131.5(18) yes
C34 . C33 C40 . 135.0(18) yes
C32 . C33 Hf2 . 63.2(10) yes
C34 . C33 Hf2 . 75.9(8) yes
C40 . C33 Hf2 . 121.0(11) yes
C33 . C34 C35 . 120.6(12) yes
C33 . C34 C41 . 117.9(14) yes
C35 . C34 C41 . 121.4(13) yes
C33 . C34 Hf2 . 69.3(8) yes
C35 . C34 Hf2 . 74.4(8) yes
C41 . C34 Hf2 . 133.3(10) yes
C34 . C35 C36 . 95.8(16) yes
C34 . C35 C42 . 123.5(16) yes
C36 . C35 C42 . 140(2) yes
C34 . C35 Hf2 . 71.9(8) yes
C36 . C35 Hf2 . 63.6(11) yes
C42 . C35 Hf2 . 133.0(13) yes
C35 . C36 C29 . 129(2) yes
C35 . C36 C32 . 112(2) yes
C29 . C36 C32 . 105.9(17) yes
C35 . C36 Hf2 . 81.3(11) yes
C29 . C36 Hf2 . 83.4(14) yes
C32 . C36 Hf2 . 68.4(14) yes
C29 . C37 H371 . 109.3 no
C29 . C37 H372 . 109.2 no
H371 . C37 H372 . 109.4 no
C29 . C37 H373 . 110.2 no
H371 . C37 H373 . 109.3 no
H372 . C37 H373 . 109.4 no
C30 . C38 H381 . 110.8 no
C30 . C38 H382 . 108.4 no
H381 . C38 H382 . 109.6 no
C30 . C38 H383 . 108.9 no
H381 . C38 H383 . 109.5 no
H382 . C38 H383 . 109.5 no
C31 . C39 H391 . 109.9 no
C31 . C39 H392 . 106.8 no
H391 . C39 H392 . 109.6 no
C31 . C39 H393 . 111.7 no
H391 . C39 H393 . 109.4 no
H392 . C39 H393 . 109.5 no
C33 . C40 H401 . 109.6 no
C33 . C40 H402 . 109.8 no
H401 . C40 H402 . 109.1 no
C33 . C40 H403 . 110.7 no
H401 . C40 H403 . 108.7 no
H402 . C40 H403 . 109.0 no
C34 . C41 H411 . 111.2 no
C34 . C41 H412 . 110.3 no
H411 . C41 H412 . 109.2 no
C34 . C41 H413 . 107.9 no
H411 . C41 H413 . 108.8 no
H412 . C41 H413 . 109.4 no
C35 . C42 H421 . 109.6 no
C35 . C42 H422 . 109.4 no
H421 . C42 H422 . 109.4 no
C35 . C42 H423 . 110.1 no
H421 . C42 H423 . 109.2 no
H422 . C42 H423 . 109.2 no
C46 5_556 C43 C44 . 103.4(13) yes
C46 5_556 C43 C47 . 128.2(15) yes
C44 . C43 C47 . 126.9(16) yes
C46 5_556 C43 Hf3 . 66.3(9) yes
C44 . C43 Hf3 . 81.1(9) yes
C47 . C43 Hf3 . 127.3(10) yes
C43 . C44 C45 . 112.8(12) yes
C43 . C44 C48 . 124.1(15) yes
C45 . C44 C48 . 123.0(13) yes
C44 . C45 C46 . 103.2(13) yes
C44 . C45 C49 . 124.8(15) yes
C46 . C45 C49 . 131.5(16) yes
C44 . C45 Hf3 . 77.8(8) yes
C46 . C45 Hf3 . 63.0(8) yes
C49 . C45 Hf3 . 129.4(12) yes
C45 . C46 C43 5_556 127.9(15) yes
C45 . C46 C46 5_556 109.7(20) yes
C43 5_556 C46 C46 5_556 110.2(16) yes
C45 . C46 Hf3 . 82.8(9) yes
C43 5_556 C46 Hf3 . 79.0(9) yes
C46 5_556 C46 Hf3 . 72.0(5) yes
C43 . C47 H471 . 108.8 no
C43 . C47 H472 . 109.7 no
H471 . C47 H472 . 109.7 no
C43 . C47 H473 . 109.7 no
H471 . C47 H473 . 109.3 no
H472 . C47 H473 . 109.5 no
C44 . C48 H481 . 110.6 no
C44 . C48 H482 . 109.4 no
H481 . C48 H482 . 109.6 no
C44 . C48 H483 . 108.5 no
H481 . C48 H483 . 109.2 no
H482 . C48 H483 . 109.6 no
C45 . C49 H491 . 109.0 no
C45 . C49 H492 . 111.6 no
H491 . C49 H492 . 109.0 no
C45 . C49 H493 . 108.5 no
H491 . C49 H493 . 109.5 no
H492 . C49 H493 . 109.3 no
C53 5_556 C50 C51 . 107.4(16) yes
C53 5_556 C50 C54 . 128.0(16) yes
C51 . C50 C54 . 124.5(17) yes
C53 5_556 C50 Hf3 . 64.3(10) yes
C51 . C50 Hf3 . 77.9(9) yes
C54 . C50 Hf3 . 125.3(13) yes
C50 . C51 C52 . 110.9(13) yes
C50 . C51 C55 . 126.1(17) yes
C52 . C51 C55 . 122.9(16) yes
C51 . C52 C53 . 103.1(14) yes
C51 . C52 C56 . 123.0(14) yes
C53 . C52 C56 . 132.0(15) yes
C51 . C52 Hf3 . 81.0(8) yes
C53 . C52 Hf3 . 66.3(7) yes
C56 . C52 Hf3 . 129.0(10) yes
C53 5_556 C53 C52 . 106.3(18) yes
C53 5_556 C53 C50 5_556 111.6(15) yes
C52 . C53 C50 5_556 130.7(17) yes
C53 5_556 C53 Hf3 . 70.9(5) yes
C52 . C53 Hf3 . 78.3(8) yes
C50 5_556 C53 Hf3 . 85.4(11) yes
C50 . C54 H541 . 108.7 no
C50 . C54 H542 . 111.2 no
H541 . C54 H542 . 109.1 no
C50 . C54 H543 . 109.2 no
H541 . C54 H543 . 109.4 no
H542 . C54 H543 . 109.3 no
C51 . C55 H551 . 111.2 no
C51 . C55 H552 . 108.7 no
H551 . C55 H552 . 109.4 no
C51 . C55 H553 . 108.5 no
H551 . C55 H553 . 109.2 no
H552 . C55 H553 . 109.8 no
C52 . C56 H561 . 108.2 no
C52 . C56 H562 . 109.8 no
H561 . C56 H562 . 109.4 no
C52 . C56 H563 . 110.9 no
H561 . C56 H563 . 109.4 no
H562 . C56 H563 . 109.2 no
C7 . Hf1 C15 . 100.3(3) yes
C7 . Hf1 C19 . 143.6(3) yes
C15 . Hf1 C19 . 91.8(4) yes
C7 . Hf1 C3 . 90.2(3) yes
C15 . Hf1 C3 . 143.0(3) yes
C19 . Hf1 C3 . 100.5(3) yes
C7 . Hf1 C17 . 150.0(3) yes
C15 . Hf1 C17 . 56.8(3) yes
C19 . Hf1 C17 . 62.9(3) yes
C3 . Hf1 C17 . 98.4(3) yes
C7 . Hf1 C5 . 56.2(3) yes
C15 . Hf1 C5 . 149.8(3) yes
C19 . Hf1 C5 . 98.3(3) yes
C3 . Hf1 C5 . 62.7(3) yes
C17 . Hf1 C5 . 151.7(3) yes
C7 . Hf1 C1 . 63.3(3) yes
C15 . Hf1 C1 . 97.9(4) yes
C19 . Hf1 C1 . 148.8(3) yes
C3 . Hf1 C1 . 55.6(3) yes
C17 . Hf1 C1 . 98.3(3) yes
C7 . Hf1 C8 . 34.7(2) yes
C15 . Hf1 C8 . 115.1(4) yes
C19 . Hf1 C8 . 153.1(4) yes
C3 . Hf1 C8 . 59.1(3) yes
C17 . Hf1 C8 . 132.5(3) yes
C7 . Hf1 C21 . 98.1(3) yes
C15 . Hf1 C21 . 63.7(3) yes
C19 . Hf1 C21 . 57.0(3) yes
C3 . Hf1 C21 . 150.0(3) yes
C17 . Hf1 C21 . 88.7(3) yes
C7 . Hf1 C22 . 116.0(4) yes
C15 . Hf1 C22 . 35.9(4) yes
C19 . Hf1 C22 . 59.6(4) yes
C3 . Hf1 C22 . 153.7(4) yes
C17 . Hf1 C22 . 58.3(3) yes
C7 . Hf1 C4 . 59.7(3) yes
C15 . Hf1 C4 . 153.0(4) yes
C19 . Hf1 C4 . 115.1(4) yes
C3 . Hf1 C4 . 34.3(2) yes
C17 . Hf1 C4 . 132.6(3) yes
C7 . Hf1 C18 . 152.5(3) yes
C15 . Hf1 C18 . 59.2(4) yes
C19 . Hf1 C18 . 35.5(2) yes
C3 . Hf1 C18 . 117.2(4) yes
C17 . Hf1 C18 . 34.5(2) yes
C5 . Hf1 C1 . 88.0(4) yes
C5 . Hf1 C8 . 57.9(4) yes
C1 . Hf1 C8 . 34.2(4) yes
C5 . Hf1 C21 . 98.4(3) yes
C1 . Hf1 C21 . 152.4(3) yes
C8 . Hf1 C21 . 132.7(3) yes
C5 . Hf1 C22 . 132.4(3) yes
C1 . Hf1 C22 . 133.6(3) yes
C8 . Hf1 C22 . 145.0(4) yes
C21 . Hf1 C22 . 34.0(2) yes
C5 . Hf1 C4 . 33.9(2) yes
C1 . Hf1 C4 . 58.0(4) yes
C8 . Hf1 C4 . 38.1(4) yes
C21 . Hf1 C4 . 132.3(3) yes
C22 . Hf1 C4 . 166.3(3) yes
C5 . Hf1 C18 . 133.4(3) yes
C1 . Hf1 C18 . 132.7(3) yes
C8 . Hf1 C18 . 166.9(3) yes
C21 . Hf1 C18 . 57.5(3) yes
C22 . Hf1 C18 . 36.6(4) yes
C4 . Hf1 C18 . 145.5(4) yes
C33 3_557 Hf2 C33 . 172.9(7) yes
C33 3_557 Hf2 C36 3_557 60.3(8) yes
C33 . Hf2 C36 3_557 121.7(8) yes
C33 3_557 Hf2 C36 . 121.7(8) yes
C33 . Hf2 C36 . 60.3(8) yes
C36 3_557 Hf2 C36 . 151.3(10) yes
C33 3_557 Hf2 C34 3_557 34.8(3) yes
C33 . Hf2 C34 3_557 152.2(6) yes
C36 3_557 Hf2 C34 3_557 53.7(7) yes
C36 . Hf2 C34 3_557 109.6(8) yes
C33 3_557 Hf2 C34 . 152.2(6) yes
C33 . Hf2 C34 . 34.8(3) yes
C36 3_557 Hf2 C34 . 109.6(8) yes
C36 . Hf2 C34 . 53.7(7) yes
C34 3_557 Hf2 C34 . 117.5(6) yes
C33 3_557 Hf2 C31 . 117.8(6) yes
C33 . Hf2 C31 . 56.2(6) yes
C36 3_557 Hf2 C31 . 145.1(6) yes
C36 . Hf2 C31 . 62.6(7) yes
C34 3_557 Hf2 C31 . 146.0(7) yes
C33 3_557 Hf2 C31 3_557 56.2(6) yes
C33 . Hf2 C31 3_557 117.8(6) yes
C36 3_557 Hf2 C31 3_557 62.6(7) yes
C36 . Hf2 C31 3_557 145.1(6) yes
C34 3_557 Hf2 C31 3_557 85.6(5) yes
C33 3_557 Hf2 C30 3_557 81.0(7) yes
C33 . Hf2 C30 3_557 95.3(6) yes
C36 3_557 Hf2 C30 3_557 51.5(5) yes
C36 . Hf2 C30 3_557 152.3(8) yes
C34 3_557 Hf2 C30 3_557 98.1(6) yes
C33 3_557 Hf2 C30 . 95.3(6) yes
C33 . Hf2 C30 . 81.0(7) yes
C36 3_557 Hf2 C30 . 152.3(8) yes
C36 . Hf2 C30 . 51.5(5) yes
C34 3_557 Hf2 C30 . 114.1(6) yes
C33 3_557 Hf2 C35 . 124.1(6) yes
C33 . Hf2 C35 . 61.9(4) yes
C36 3_557 Hf2 C35 . 117.3(8) yes
C36 . Hf2 C35 . 35.1(3) yes
C34 3_557 Hf2 C35 . 94.6(5) yes
C33 3_557 Hf2 C35 3_557 61.9(4) yes
C33 . Hf2 C35 3_557 124.1(6) yes
C36 3_557 Hf2 C35 3_557 35.1(3) yes
C36 . Hf2 C35 3_557 117.3(8) yes
C34 3_557 Hf2 C35 3_557 33.6(2) yes
C34 . Hf2 C31 . 85.6(5) yes
C34 . Hf2 C31 3_557 146.0(7) yes
C31 . Hf2 C31 3_557 86.9(8) yes
C34 . Hf2 C30 3_557 114.1(6) yes
C31 . Hf2 C30 3_557 93.7(6) yes
C31 3_557 Hf2 C30 3_557 33.5(3) yes
C34 . Hf2 C30 . 98.1(6) yes
C31 . Hf2 C30 . 33.5(3) yes
C31 3_557 Hf2 C30 . 93.7(6) yes
C30 3_557 Hf2 C30 . 115.9(7) yes
C34 . Hf2 C35 . 33.6(2) yes
C31 . Hf2 C35 . 93.0(6) yes
C31 3_557 Hf2 C35 . 179.6(7) yes
C30 3_557 Hf2 C35 . 146.1(6) yes
C30 . Hf2 C35 . 86.5(5) yes
C34 . Hf2 C35 3_557 94.6(5) yes
C31 . Hf2 C35 3_557 179.6(7) yes
C31 3_557 Hf2 C35 3_557 93.0(6) yes
C30 3_557 Hf2 C35 3_557 86.5(5) yes
C30 . Hf2 C35 3_557 146.1(6) yes
C35 . Hf2 C35 3_557 87.0(8) yes
C43 5_556 Hf3 C43 . 90.2(8) yes
C43 5_556 Hf3 C52 5_556 145.5(5) yes
C43 . Hf3 C52 5_556 99.4(5) yes
C43 5_556 Hf3 C52 . 99.4(5) yes
C43 . Hf3 C52 . 145.5(5) yes
C52 5_556 Hf3 C52 . 91.3(6) yes
C43 5_556 Hf3 C53 . 115.8(6) yes
C43 . Hf3 C53 . 154.0(7) yes
C52 5_556 Hf3 C53 . 59.6(6) yes
C52 . Hf3 C53 . 35.4(3) yes
C43 5_556 Hf3 C53 5_556 154.0(7) yes
C43 . Hf3 C53 5_556 115.8(6) yes
C52 5_556 Hf3 C53 5_556 35.4(3) yes
C52 . Hf3 C53 5_556 59.6(6) yes
C53 . Hf3 C53 5_556 38.2(11) yes
C43 5_556 Hf3 C45 . 61.9(5) yes
C43 . Hf3 C45 . 57.1(4) yes
C52 5_556 Hf3 C45 . 148.7(5) yes
C52 . Hf3 C45 . 98.6(4) yes
C53 . Hf3 C45 . 133.8(5) yes
C43 5_556 Hf3 C45 5_556 57.1(4) yes
C43 . Hf3 C45 5_556 61.9(5) yes
C52 5_556 Hf3 C45 5_556 98.6(4) yes
C52 . Hf3 C45 5_556 148.7(5) yes
C53 . Hf3 C45 5_556 131.6(6) yes
C43 5_556 Hf3 C50 . 150.7(5) yes
C43 . Hf3 C50 . 100.5(6) yes
C52 5_556 Hf3 C50 . 59.8(5) yes
C52 . Hf3 C50 . 57.3(4) yes
C53 . Hf3 C50 . 56.8(7) yes
C43 5_556 Hf3 C50 5_556 100.5(6) yes
C43 . Hf3 C50 5_556 150.7(5) yes
C52 5_556 Hf3 C50 5_556 57.3(4) yes
C52 . Hf3 C50 5_556 59.8(5) yes
C53 . Hf3 C50 5_556 30.3(6) yes
C43 5_556 Hf3 C46 5_556 58.6(7) yes
C43 . Hf3 C46 5_556 34.7(6) yes
C52 5_556 Hf3 C46 5_556 116.4(6) yes
C52 . Hf3 C46 5_556 152.3(6) yes
C53 . Hf3 C46 5_556 165.7(6) yes
C43 5_556 Hf3 C46 . 34.7(6) yes
C43 . Hf3 C46 . 58.6(7) yes
C52 5_556 Hf3 C46 . 152.3(6) yes
C52 . Hf3 C46 . 116.4(6) yes
C53 . Hf3 C46 . 145.9(7) yes
C53 5_556 Hf3 C45 . 131.6(6) yes
C53 5_556 Hf3 C45 5_556 133.8(5) yes
C45 . Hf3 C45 5_556 88.2(6) yes
C53 5_556 Hf3 C50 . 30.3(6) yes
C45 . Hf3 C50 . 101.3(6) yes
C45 5_556 Hf3 C50 . 151.0(5) yes
C53 5_556 Hf3 C50 5_556 56.8(7) yes
C45 . Hf3 C50 5_556 151.0(5) yes
C45 5_556 Hf3 C50 5_556 101.3(6) yes
C50 . Hf3 C50 5_556 83.5(9) yes
C53 5_556 Hf3 C46 5_556 145.9(7) yes
C45 . Hf3 C46 5_556 57.4(5) yes
C45 5_556 Hf3 C46 5_556 34.2(3) yes
C50 . Hf3 C46 5_556 135.0(6) yes
C50 5_556 Hf3 C46 5_556 135.4(6) yes
C53 5_556 Hf3 C46 . 165.7(6) yes
C45 . Hf3 C46 . 34.2(3) yes
C45 5_556 Hf3 C46 . 57.4(5) yes
C50 . Hf3 C46 . 135.4(6) yes
C50 5_556 Hf3 C46 . 135.0(6) yes
C46 5_556 Hf3 C46 . 36.0(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.413(9) yes
C1 C8 . 1.450(15) yes
C1 C9 . 1.516(8) yes
C1 Hf1 . 2.555(10) yes
C2 C3 . 1.422(8) yes
C2 C10 . 1.499(8) yes
C3 C4 . 1.419(8) yes
C3 C11 . 1.517(8) yes
C3 Hf1 . 2.494(10) yes
C4 C5 . 1.431(8) yes
C4 C8 . 1.494(17) yes
C4 Hf1 . 2.271(11) yes
C5 C6 . 1.413(8) yes
C5 C12 . 1.510(8) yes
C5 Hf1 . 2.551(11) yes
C6 C7 . 1.425(8) yes
C6 C13 . 1.508(8) yes
C7 C8 . 1.422(8) yes
C7 C14 . 1.513(8) yes
C7 Hf1 . 2.445(11) yes
C8 Hf1 . 2.301(11) yes
C9 H91 . 0.966 no
C9 H92 . 0.962 no
C9 H93 . 0.964 no
C10 H101 . 0.962 no
C10 H102 . 0.960 no
C10 H103 . 0.964 no
C11 H111 . 0.958 no
C11 H112 . 0.961 no
C11 H113 . 0.961 no
C12 H121 . 0.963 no
C12 H122 . 0.965 no
C12 H123 . 0.965 no
C13 H131 . 0.965 no
C13 H132 . 0.963 no
C13 H133 . 0.962 no
C14 H141 . 0.958 no
C14 H142 . 0.959 no
C14 H143 . 0.961 no
C15 C16 . 1.442(8) yes
C15 C22 . 1.468(15) yes
C15 C23 . 1.511(8) yes
C15 Hf1 . 2.457(12) yes
C16 C17 . 1.427(8) yes
C16 C24 . 1.504(8) yes
C17 C18 . 1.447(8) yes
C17 C25 . 1.509(8) yes
C17 Hf1 . 2.544(10) yes
C18 C19 . 1.449(8) yes
C18 C22 . 1.420(17) yes
C18 Hf1 . 2.245(10) yes
C19 C20 . 1.429(9) yes
C19 C26 . 1.507(9) yes
C19 Hf1 . 2.464(12) yes
C20 C21 . 1.424(8) yes
C20 C27 . 1.500(9) yes
C21 C22 . 1.445(8) yes
C21 C28 . 1.501(8) yes
C21 Hf1 . 2.568(11) yes
C22 Hf1 . 2.277(11) yes
C23 H231 . 0.960 no
C23 H232 . 0.960 no
C23 H233 . 0.961 no
C24 H241 . 0.960 no
C24 H242 . 0.961 no
C24 H243 . 0.961 no
C25 H251 . 0.963 no
C25 H252 . 0.958 no
C25 H253 . 0.959 no
C26 H261 . 0.963 no
C26 H262 . 0.961 no
C26 H263 . 0.963 no
C27 H271 . 0.964 no
C27 H272 . 0.963 no
C27 H273 . 0.961 no
C28 H281 . 0.975 no
C28 H282 . 0.977 no
C28 H283 . 0.976 no
C29 C30 . 1.497(9) yes
C29 C36 . 1.39(3) yes
C29 C37 . 1.515(9) yes
C30 C31 . 1.484(10) yes
C30 C38 . 1.502(10) yes
C30 Hf2 . 2.58(2) yes
C31 C32 . 1.495(9) yes
C31 C39 . 1.512(9) yes
C31 Hf2 . 2.573(19) yes
C32 C33 . 1.482(9) yes
C32 C36 . 1.33(3) yes
C33 C34 . 1.499(9) yes
C33 C40 . 1.526(9) yes
C33 Hf2 . 2.453(17) yes
C34 C35 . 1.482(9) yes
C34 C41 . 1.508(9) yes
C34 Hf2 . 2.544(13) yes
C35 C36 . 1.498(9) yes
C35 C42 . 1.511(9) yes
C35 Hf2 . 2.577(16) yes
C36 Hf2 . 2.34(2) yes
C37 H371 . 0.960 no
C37 H372 . 0.962 no
C37 H373 . 0.960 no
C38 H381 . 0.962 no
C38 H382 . 0.961 no
C38 H383 . 0.960 no
C39 H391 . 0.962 no
C39 H392 . 0.961 no
C39 H393 . 0.962 no
C40 H401 . 0.960 no
C40 H402 . 0.961 no
C40 H403 . 0.956 no
C41 H411 . 0.964 no
C41 H412 . 0.962 no
C41 H413 . 0.960 no
C42 H421 . 0.959 no
C42 H422 . 0.960 no
C42 H423 . 0.961 no
C43 C46 5_556 1.42(3) yes
C43 C44 . 1.441(9) yes
C43 C47 . 1.510(9) yes
C43 Hf3 . 2.455(16) yes
C44 C45 . 1.433(9) yes
C44 C48 . 1.508(9) yes
C45 C46 . 1.442(9) yes
C45 C49 . 1.510(9) yes
C45 Hf3 . 2.549(15) yes
C46 C46 5_556 1.41(4) yes
C46 Hf3 . 2.290(16) yes
C47 H471 . 0.962 no
C47 H472 . 0.963 no
C47 H473 . 0.961 no
C48 H481 . 0.962 no
C48 H482 . 0.961 no
C48 H483 . 0.963 no
C49 H491 . 0.961 no
C49 H492 . 0.960 no
C49 H493 . 0.963 no
C50 C53 5_556 1.30(3) yes
C50 C51 . 1.469(9) yes
C50 C54 . 1.523(9) yes
C50 Hf3 . 2.565(19) yes
C51 C52 . 1.470(9) yes
C51 C55 . 1.509(9) yes
C52 C53 . 1.466(9) yes
C52 C56 . 1.509(9) yes
C52 Hf3 . 2.479(14) yes
C53 C53 5_556 1.52(4) yes
C53 Hf3 . 2.318(15) yes
C54 H541 . 0.966 no
C54 H542 . 0.966 no
C54 H543 . 0.967 no
C55 H551 . 0.961 no
C55 H552 . 0.961 no
C55 H553 . 0.963 no
C56 H561 . 0.963 no
C56 H562 . 0.962 no
C56 H563 . 0.964 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C37 H371 C42 151.9(6) 0.960 2.469 3.35(2) yes
