#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:45:20 +0100 (lun 21 de mar de 2016) $
#$Revision: 178580 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/91/4069135.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_4069135
loop_
_publ_author_name
'Pun, Doris'
'Leopold, Scott M.'
'Bradley, Christopher A.'
'Lobkovsky, Emil'
'Chirik, Paul J.'
_publ_section_title
;
 Bis(indenyl)hafnium Chemistry: Ligand-Induced Haptotropic Rearrangement
 and Fundamental Reactivity Studies at a Reduced Hafnium Center
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2471
_journal_paper_doi               10.1021/om900046e
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C60 H92 Cl2 Hf2 Na Si8, Na (C4 H10 O2)3'
_chemical_formula_sum            'C72 H122 Cl2 Hf2 Na2 O6 Si8'
_chemical_formula_weight         1782.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.555(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9654(7)
_cell_length_b                   18.6721(7)
_cell_length_c                   16.8308(8)
_cell_measurement_reflns_used    6497
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.32
_cell_volume                     4340.0(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36740
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.6950
_exptl_absorpt_correction_T_min  0.5075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' '
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.566
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                5972
_reflns_number_total             8807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900046e_si_003.cif
_cod_data_source_block           dp13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4069135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.638429(11) 0.127792(8) 0.824972(9) 0.02759(4) Uani 1 1 d . . .
Cl1 Cl 0.57928(8) 0.01571(5) 0.87169(6) 0.0480(3) Uani 1 1 d . . .
Na1 Na 0.5000 0.0000 1.0000 0.0513(6) Uani 1 2 d S . .
Na2 Na 1.0000 0.0000 0.5000 0.0448(6) Uani 1 2 d S . .
Si1 Si 0.31368(8) 0.14644(7) 0.89626(7) 0.0605(4) Uani 1 1 d D A .
C20 C 0.3029(3) 0.0933(2) 0.8013(2) 0.0712(15) Uani 1 1 d D . .
H20A H 0.3359 0.0473 0.8120 0.107 Uiso 1 1 calc R . .
H20B H 0.3328 0.1199 0.7612 0.107 Uiso 1 1 calc R . .
H20C H 0.2344 0.0850 0.7810 0.107 Uiso 1 1 calc R . .
C21 C 0.2521(3) 0.0992(3) 0.9730(2) 0.093(2) Uani 1 1 d D . .
H21A H 0.2585 0.1278 1.0224 0.140 Uiso 1 1 calc R . .
H21B H 0.2822 0.0522 0.9848 0.140 Uiso 1 1 calc R . .
H21C H 0.1833 0.0929 0.9520 0.140 Uiso 1 1 calc R . .
C22 C 0.2491(3) 0.2333(3) 0.8718(3) 0.108(2) Uani 1 1 d D . .
H22A H 0.2543 0.2630 0.9202 0.163 Uiso 1 1 calc R . .
H22B H 0.1807 0.2239 0.8519 0.163 Uiso 1 1 calc R . .
H22C H 0.2784 0.2585 0.8303 0.163 Uiso 1 1 calc R . .
Si2 Si 0.65694(19) 0.17030(14) 1.12088(14) 0.0366(8) Uani 0.497(2) 1 d PDU A 1
C23 C 0.7749(5) 0.1211(5) 1.1246(5) 0.057(2) Uani 0.497(2) 1 d PDU A 1
H23D H 0.8287 0.1550 1.1364 0.085 Uiso 0.497(2) 1 calc PR A 1
H23E H 0.7775 0.0982 1.0726 0.085 Uiso 0.497(2) 1 calc PR A 1
H23F H 0.7799 0.0845 1.1667 0.085 Uiso 0.497(2) 1 calc PR A 1
C24 C 0.6859(7) 0.2672(4) 1.1359(5) 0.064(3) Uani 0.497(2) 1 d PDU A 1
H24D H 0.6262 0.2940 1.1388 0.096 Uiso 0.497(2) 1 calc PR A 1
H24E H 0.7161 0.2850 1.0908 0.096 Uiso 0.497(2) 1 calc PR A 1
H24F H 0.7307 0.2737 1.1861 0.096 Uiso 0.497(2) 1 calc PR A 1
C25 C 0.6018(7) 0.1403(5) 1.2123(5) 0.062(3) Uani 0.497(2) 1 d PDU A 1
H25D H 0.5532 0.1752 1.2234 0.093 Uiso 0.497(2) 1 calc PR A 1
H25E H 0.6528 0.1368 1.2589 0.093 Uiso 0.497(2) 1 calc PR A 1
H25F H 0.5711 0.0934 1.2016 0.093 Uiso 0.497(2) 1 calc PR A 1
Si2' Si 0.68225(19) 0.14126(13) 1.12488(15) 0.0341(7) Uani 0.503(2) 1 d PDU A 2
C23' C 0.7670(6) 0.0668(4) 1.1112(5) 0.055(2) Uani 0.503(2) 1 d PDU A 2
H23A H 0.7309 0.0217 1.1038 0.082 Uiso 0.503(2) 1 calc PR A 2
H23B H 0.8165 0.0633 1.1589 0.082 Uiso 0.503(2) 1 calc PR A 2
H23C H 0.7982 0.0763 1.0638 0.082 Uiso 0.503(2) 1 calc PR A 2
C24' C 0.7586(6) 0.2225(4) 1.1531(5) 0.064(3) Uani 0.503(2) 1 d PDU A 2
H24A H 0.7166 0.2634 1.1598 0.095 Uiso 0.503(2) 1 calc PR A 2
H24B H 0.7975 0.2330 1.1105 0.095 Uiso 0.503(2) 1 calc PR A 2
H24C H 0.8016 0.2135 1.2036 0.095 Uiso 0.503(2) 1 calc PR A 2
C25' C 0.6046(7) 0.1220(6) 1.2040(5) 0.060(3) Uani 0.503(2) 1 d PDU A 2
H25A H 0.5595 0.1618 1.2068 0.090 Uiso 0.503(2) 1 calc PR A 2
H25B H 0.6457 0.1162 1.2561 0.090 Uiso 0.503(2) 1 calc PR A 2
H25C H 0.5679 0.0778 1.1903 0.090 Uiso 0.503(2) 1 calc PR A 2
Si3 Si 0.91595(8) 0.12296(7) 0.83729(6) 0.0442(3) Uani 1 1 d . . .
Si4 Si 0.57408(8) 0.16202(7) 0.59107(7) 0.0504(4) Uani 1 1 d . . .
C1 C 0.5180(3) 0.21155(18) 0.8145(2) 0.0431(11) Uani 1 1 d . . .
H1 H 0.4594 0.2080 0.7726 0.052 Uiso 1 1 calc R . .
C2 C 0.5965(3) 0.2562(2) 0.8043(2) 0.0526(12) Uani 1 1 d . . .
H22 H 0.5983 0.2771 0.7499 0.063 Uiso 1 1 calc R . .
C3 C 0.6812(3) 0.25409(19) 0.8572(2) 0.0560(13) Uani 1 1 d . . .
H3 H 0.7404 0.2731 0.8376 0.067 Uiso 1 1 calc R . .
C4 C 0.6963(3) 0.20655(18) 0.9251(2) 0.0381(10) Uani 1 1 d . . .
H4 H 0.7610 0.2005 0.9589 0.046 Uiso 1 1 calc R . .
C6 C 0.5173(3) 0.18567(18) 0.8976(2) 0.0365(10) Uani 1 1 d . A .
C5 C 0.6065(3) 0.18533(17) 0.9525(2) 0.0352(10) Uani 1 1 d . A .
C9 C 0.5877(3) 0.15716(17) 1.0287(2) 0.0342(10) Uani 1 1 d . . .
C8 C 0.4856(3) 0.14445(17) 1.0166(2) 0.0331(10) Uani 1 1 d . A .
H8 H 0.451(2) 0.1254(16) 1.0536(17) 0.031(9) Uiso 1 1 d . . .
C7 C 0.4411(3) 0.15783(19) 0.9374(2) 0.0378(10) Uani 1 1 d . . .
C10 C 0.7957(2) 0.10905(18) 0.7767(2) 0.0312(9) Uani 1 1 d . . .
C11 C 0.7379(2) 0.15754(19) 0.7241(2) 0.0312(9) Uani 1 1 d . . .
H11A H 0.7586 0.2076 0.7141 0.037 Uiso 1 1 calc R . .
C12 C 0.6540(2) 0.12511(19) 0.67988(19) 0.0305(9) Uani 1 1 d . . .
C13 C 0.6635(3) 0.04975(19) 0.7009(2) 0.0341(10) Uani 1 1 d . . .
C14 C 0.7490(2) 0.0397(2) 0.7588(2) 0.0340(10) Uani 1 1 d . . .
C15 C 0.7730(3) -0.0304(2) 0.7876(2) 0.0442(11) Uani 1 1 d . . .
H15 H 0.8287 -0.0383 0.8265 0.053 Uiso 1 1 calc R . .
C16 C 0.7157(3) -0.0862(2) 0.7590(2) 0.0524(12) Uani 1 1 d . . .
H16 H 0.7334 -0.1333 0.7769 0.063 Uiso 1 1 calc R . .
C17 C 0.6313(3) -0.0764(2) 0.7037(3) 0.0554(13) Uani 1 1 d . . .
H17 H 0.5920 -0.1166 0.6864 0.066 Uiso 1 1 calc R . .
C18 C 0.6047(3) -0.0098(2) 0.6743(2) 0.0440(11) Uani 1 1 d . . .
H18 H 0.5475 -0.0037 0.6366 0.053 Uiso 1 1 calc R . .
C26 C 0.9430(3) 0.2197(2) 0.8438(3) 0.0673(15) Uani 1 1 d . . .
H26A H 0.9386 0.2397 0.7896 0.101 Uiso 1 1 calc R . .
H26B H 1.0085 0.2270 0.8727 0.101 Uiso 1 1 calc R . .
H26C H 0.8962 0.2438 0.8727 0.101 Uiso 1 1 calc R . .
C27 C 1.0078(3) 0.0770(2) 0.7862(3) 0.0695(15) Uani 1 1 d . . .
H27A H 1.0052 0.0961 0.7317 0.104 Uiso 1 1 calc R . .
H27B H 0.9942 0.0255 0.7835 0.104 Uiso 1 1 calc R . .
H27C H 1.0724 0.0851 0.8165 0.104 Uiso 1 1 calc R . .
C28 C 0.9244(3) 0.0839(2) 0.9406(2) 0.0686(15) Uani 1 1 d . . .
H28A H 0.8772 0.1074 0.9696 0.103 Uiso 1 1 calc R . .
H28B H 0.9898 0.0914 0.9697 0.103 Uiso 1 1 calc R . .
H28C H 0.9107 0.0325 0.9367 0.103 Uiso 1 1 calc R . .
C29 C 0.6014(4) 0.2583(2) 0.5809(3) 0.099(2) Uani 1 1 d . . .
H29A H 0.5875 0.2841 0.6285 0.149 Uiso 1 1 calc R . .
H29B H 0.5613 0.2776 0.5329 0.149 Uiso 1 1 calc R . .
H29C H 0.6700 0.2641 0.5757 0.149 Uiso 1 1 calc R . .
C30 C 0.4434(3) 0.1486(4) 0.5974(3) 0.120(3) Uani 1 1 d . . .
H30A H 0.4269 0.1736 0.6447 0.180 Uiso 1 1 calc R . .
H30B H 0.4302 0.0973 0.6019 0.180 Uiso 1 1 calc R . .
H30C H 0.4043 0.1678 0.5489 0.180 Uiso 1 1 calc R . .
C31 C 0.6005(3) 0.1136(2) 0.4989(2) 0.0607(14) Uani 1 1 d . . .
H31A H 0.5851 0.0627 0.5032 0.091 Uiso 1 1 calc R . .
H31B H 0.6693 0.1189 0.4942 0.091 Uiso 1 1 calc R . .
H31C H 0.5610 0.1340 0.4513 0.091 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Hf1 C4 78.02(13) . .
C1 Hf1 C11 106.42(12) . .
C4 Hf1 C11 101.09(12) . .
C1 Hf1 Cl1 109.48(10) . .
C4 Hf1 Cl1 114.57(9) . .
C11 Hf1 Cl1 133.38(9) . .
C1 Hf1 C3 60.99(14) . .
C4 Hf1 C3 34.85(12) . .
C11 Hf1 C3 77.83(12) . .
Cl1 Hf1 C3 146.63(9) . .
C1 Hf1 C10 138.61(12) . .
C4 Hf1 C10 95.65(12) . .
C11 Hf1 C10 33.96(10) . .
Cl1 Hf1 C10 110.24(8) . .
C3 Hf1 C10 90.56(13) . .
C1 Hf1 C6 35.94(11) . .
C4 Hf1 C6 63.22(13) . .
C11 Hf1 C6 138.89(12) . .
Cl1 Hf1 C6 85.75(8) . .
C3 Hf1 C6 68.66(13) . .
C10 Hf1 C6 157.97(12) . .
C1 Hf1 C2 34.07(13) . .
C4 Hf1 C2 62.14(13) . .
C11 Hf1 C2 80.06(12) . .
Cl1 Hf1 C2 142.71(10) . .
C3 Hf1 C2 32.13(13) . .
C10 Hf1 C2 107.03(12) . .
C6 Hf1 C2 58.89(12) . .
C1 Hf1 C12 96.28(12) . .
C4 Hf1 C12 131.51(12) . .
C11 Hf1 C12 33.83(11) . .
Cl1 Hf1 C12 112.67(8) . .
C3 Hf1 C12 100.44(12) . .
C10 Hf1 C12 57.55(11) . .
C6 Hf1 C12 131.29(11) . .
C2 Hf1 C12 86.27(12) . .
C1 Hf1 C5 63.15(12) . .
C4 Hf1 C5 35.02(12) . .
C11 Hf1 C5 134.45(12) . .
Cl1 Hf1 C5 88.83(8) . .
C3 Hf1 C5 57.98(12) . .
C10 Hf1 C5 128.49(12) . .
C6 Hf1 C5 33.55(11) . .
C2 Hf1 C5 68.68(12) . .
C12 Hf1 C5 154.95(11) . .
C1 Hf1 C13 120.34(12) . .
C4 Hf1 C13 150.61(12) . .
C11 Hf1 C13 53.60(11) . .
Cl1 Hf1 C13 82.54(8) . .
C3 Hf1 C13 130.60(12) . .
C10 Hf1 C13 55.15(11) . .
C6 Hf1 C13 145.11(12) . .
C2 Hf1 C13 118.96(12) . .
C12 Hf1 C13 33.00(11) . .
C5 Hf1 C13 171.35(11) . .
C1 Hf1 C14 150.75(12) . .
C4 Hf1 C14 123.40(12) . .
C11 Hf1 C14 53.65(11) . .
Cl1 Hf1 C14 81.15(8) . .
C3 Hf1 C14 123.68(13) . .
C10 Hf1 C14 33.21(11) . .
C6 Hf1 C14 166.89(11) . .
C2 Hf1 C14 133.66(12) . .
C12 Hf1 C14 54.93(11) . .
C5 Hf1 C14 145.89(11) . .
C13 Hf1 C14 31.92(10) . .
Hf1 Cl1 Na1 125.30(4) . .
Cl1 Na1 Cl1 179.999(1) . 3_657
Cl1 Na1 C8 88.82(8) . 3_657
Cl1 Na1 C8 91.18(8) 3_657 3_657
Cl1 Na1 C8 91.18(8) . .
Cl1 Na1 C8 88.82(8) 3_657 .
C8 Na1 C8 179.998(16) 3_657 .
C7 Si1 C20 109.64(18) . .
C7 Si1 C22 113.2(2) . .
C20 Si1 C22 107.3(2) . .
C7 Si1 C21 108.38(18) . .
C20 Si1 C21 110.7(2) . .
C22 Si1 C21 107.7(2) . .
C9 Si2 C24 110.0(3) . .
C9 Si2 C23 109.4(3) . .
C24 Si2 C23 107.4(4) . .
C9 Si2 C25 116.5(3) . .
C24 Si2 C25 106.4(4) . .
C23 Si2 C25 106.7(4) . .
C23' Si2' C25' 113.0(5) . .
C23' Si2' C24' 106.7(4) . .
C25' Si2' C24' 110.1(4) . .
C23' Si2' C9 112.0(3) . .
C25' Si2' C9 103.1(3) . .
C24' Si2' C9 112.1(3) . .
C26 Si3 C10 109.36(17) . .
C26 Si3 C27 109.3(2) . .
C10 Si3 C27 108.22(18) . .
C26 Si3 C28 110.0(2) . .
C10 Si3 C28 112.59(18) . .
C27 Si3 C28 107.3(2) . .
C29 Si4 C12 109.09(19) . .
C29 Si4 C30 110.7(3) . .
C12 Si4 C30 112.4(2) . .
C29 Si4 C31 108.8(2) . .
C12 Si4 C31 108.49(17) . .
C30 Si4 C31 107.3(2) . .
C2 C1 C6 115.0(3) . .
C2 C1 Hf1 80.6(2) . .
C6 C1 Hf1 79.2(2) . .
C3 C2 C1 121.1(4) . .
C3 C2 Hf1 73.7(2) . .
C1 C2 Hf1 65.4(2) . .
C2 C3 C4 123.0(4) . .
C2 C3 Hf1 74.2(2) . .
C4 C3 Hf1 65.65(19) . .
C3 C4 C5 112.9(3) . .
C3 C4 Hf1 79.5(2) . .
C5 C4 Hf1 80.3(2) . .
C7 C6 C5 109.3(3) . .
C7 C6 C1 131.9(3) . .
C5 C6 C1 118.8(3) . .
C7 C6 Hf1 132.8(2) . .
C5 C6 Hf1 74.0(2) . .
C1 C6 Hf1 64.90(19) . .
C6 C5 C9 108.5(3) . .
C6 C5 C4 120.0(3) . .
C9 C5 C4 131.3(3) . .
C6 C5 Hf1 72.4(2) . .
C9 C5 Hf1 133.2(2) . .
C4 C5 Hf1 64.65(19) . .
C8 C9 C5 104.1(3) . .
C8 C9 Si2 124.6(3) . .
C5 C9 Si2 126.6(3) . .
C8 C9 Si2' 129.0(3) . .
C5 C9 Si2' 126.9(3) . .
Si2 C9 Si2' 18.88(11) . .
C7 C8 C9 113.3(3) . .
C7 C8 Na1 96.2(2) . .
C9 C8 Na1 95.3(2) . .
C8 C7 C6 104.7(3) . .
C8 C7 Si1 127.4(3) . .
C6 C7 Si1 127.9(3) . .
C11 C10 C14 103.9(3) . .
C11 C10 Si3 129.5(3) . .
C14 C10 Si3 125.4(2) . .
C11 C10 Hf1 70.52(19) . .
C14 C10 Hf1 78.63(19) . .
Si3 C10 Hf1 125.20(16) . .
C12 C11 C10 113.5(3) . .
C12 C11 Hf1 75.85(19) . .
C10 C11 Hf1 75.5(2) . .
C11 C12 C13 104.2(3) . .
C11 C12 Si4 127.6(3) . .
C13 C12 Si4 125.3(2) . .
C11 C12 Hf1 70.32(18) . .
C13 C12 Hf1 78.33(19) . .
Si4 C12 Hf1 130.75(17) . .
C18 C13 C14 119.7(3) . .
C18 C13 C12 131.1(3) . .
C14 C13 C12 109.2(3) . .
C18 C13 Hf1 123.4(2) . .
C14 C13 Hf1 74.23(19) . .
C12 C13 Hf1 68.68(18) . .
C15 C14 C13 118.9(3) . .
C15 C14 C10 132.2(3) . .
C13 C14 C10 108.9(3) . .
C15 C14 Hf1 124.0(2) . .
C13 C14 Hf1 73.85(19) . .
C10 C14 Hf1 68.16(18) . .
C16 C15 C14 119.3(4) . .
C15 C16 C17 121.9(4) . .
C18 C17 C16 121.0(4) . .
C17 C18 C13 119.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1 C1 2.284(3) .
Hf1 C4 2.291(3) .
Hf1 C11 2.412(3) .
Hf1 Cl1 2.4235(9) .
Hf1 C3 2.473(4) .
Hf1 C10 2.477(3) .
Hf1 C6 2.478(3) .
Hf1 C2 2.479(4) .
Hf1 C12 2.484(3) .
Hf1 C5 2.499(4) .
Hf1 C13 2.612(3) .
Hf1 C14 2.617(3) .
Cl1 Na1 2.5860(10) .
Na1 Cl1 2.5860(10) 3_657
Na1 C8 2.722(3) 3_657
Na1 C8 2.722(3) .
Si1 C7 1.824(4) .
Si1 C20 1.867(4) .
Si1 C22 1.872(4) .
Si1 C21 1.876(4) .
Si2 C9 1.720(4) .
Si2 C24 1.864(7) .
Si2 C23 1.879(7) .
Si2 C25 1.904(8) .
Si2' C23' 1.862(7) .
Si2' C25' 1.873(8) .
Si2' C24' 1.874(7) .
Si2' C9 1.954(4) .
Si3 C26 1.845(4) .
Si3 C10 1.848(3) .
Si3 C27 1.857(4) .
Si3 C28 1.874(4) .
Si4 C29 1.851(5) .
Si4 C12 1.860(3) .
Si4 C30 1.861(5) .
Si4 C31 1.879(4) .
C1 C2 1.408(5) .
C1 C6 1.481(5) .
C2 C3 1.370(6) .
C3 C4 1.437(5) .
C4 C5 1.455(5) .
C6 C7 1.436(5) .
C6 C5 1.437(5) .
C5 C9 1.446(5) .
C9 C8 1.430(5) .
C8 C7 1.407(5) .
C10 C11 1.430(4) .
C10 C14 1.462(5) .
C11 C12 1.426(4) .
C12 C13 1.452(5) .
C13 C18 1.416(5) .
C13 C14 1.437(5) .
C14 C15 1.418(5) .
C15 C16 1.358(5) .
C16 C17 1.400(5) .
C17 C18 1.369(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 517 185 ' '
2 0.500 0.500 1.000 517 186 ' '
