#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:42:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179124 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308687.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_4308687
loop_
_publ_author_name
'Xianghua Yu'
'Zi-Ling Xue'
_publ_contact_author_name        'Zi-Ling Xue'
_publ_section_title
;
Deprotonation Reactions of Zirconium and Hafnium Amide Complexes
H2N-M[N(SiMe3)2]3 and Subsequent Silyl Migration from Amide -N(SiMe3)2 to
Imide NH Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1505
_journal_page_last               1510
_journal_paper_doi               10.1021/ic0485413
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C26 H71 Hf Li N4 O2 Si6'
_chemical_formula_weight         825.84
_chemical_name_common            Hafnium
_chemical_name_systematic
; 
Hafnium Trimethylsilylamide lithium THF
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.946(5)
_cell_length_b                   19.674(7)
_cell_length_c                   33.694(12)
_cell_measurement_temperature    173(2)
_cell_volume                     8582(5)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       Multi-scan
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            94047
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  0.5836
_exptl_absorpt_correction_T_min  0.5065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         20753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          5.337
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+40.8098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                18476
_reflns_number_total             20753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0485413rom20041019_121835.cif
_cod_data_source_block           hfor
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8581(5)
_cod_database_code               4308687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9813(7) 0.0455(5) 0.0552(2) 0.052(2) Uani 1 1 d . . .
H1A H 0.9425 0.0091 0.0683 0.079 Uiso 1 1 calc R . .
H1B H 0.9975 0.0319 0.0279 0.079 Uiso 1 1 calc R . .
H1C H 0.9395 0.0870 0.0548 0.079 Uiso 1 1 calc R . .
C2 C 1.1644(7) -0.0264(5) 0.0893(3) 0.053(2) Uani 1 1 d . . .
H2A H 1.2281 -0.0229 0.1049 0.079 Uiso 1 1 calc R . .
H2B H 1.1803 -0.0454 0.0631 0.079 Uiso 1 1 calc R . .
H2C H 1.1155 -0.0562 0.1030 0.079 Uiso 1 1 calc R . .
C3 C 1.1924(7) 0.1108(5) 0.0497(2) 0.052(2) Uani 1 1 d . . .
H3A H 1.1805 0.1596 0.0534 0.078 Uiso 1 1 calc R . .
H3B H 1.1782 0.0985 0.0220 0.078 Uiso 1 1 calc R . .
H3C H 1.2644 0.1000 0.0560 0.078 Uiso 1 1 calc R . .
C4 C 1.1594(7) 0.0011(3) 0.1879(3) 0.0421(18) Uani 1 1 d . . .
H4A H 1.0874 -0.0091 0.1945 0.063 Uiso 1 1 calc R . .
H4B H 1.2018 -0.0018 0.2119 0.063 Uiso 1 1 calc R . .
H4C H 1.1845 -0.0317 0.1682 0.063 Uiso 1 1 calc R . .
C5 C 1.3067(6) 0.1049(5) 0.1519(3) 0.054(2) Uani 1 1 d . . .
H5A H 1.3109 0.1090 0.1230 0.081 Uiso 1 1 calc R . .
H5B H 1.3499 0.0670 0.1608 0.081 Uiso 1 1 calc R . .
H5C H 1.3310 0.1471 0.1642 0.081 Uiso 1 1 calc R . .
C6 C 1.1395(6) 0.1462(3) 0.21027(19) 0.0318(14) Uani 1 1 d . . .
H6A H 1.1554 0.1933 0.2031 0.048 Uiso 1 1 calc R . .
H6B H 1.1819 0.1326 0.2330 0.048 Uiso 1 1 calc R . .
H6C H 1.0663 0.1424 0.2173 0.048 Uiso 1 1 calc R . .
C7 C 1.1563(7) 0.2784(5) 0.1002(3) 0.055(2) Uani 1 1 d . . .
H7A H 1.1926 0.2367 0.1077 0.083 Uiso 1 1 calc R . .
H7B H 1.2043 0.3093 0.0868 0.083 Uiso 1 1 calc R . .
H7C H 1.0992 0.2672 0.0823 0.083 Uiso 1 1 calc R . .
C8 C 1.2190(7) 0.3289(4) 0.1779(3) 0.054(2) Uani 1 1 d . . .
H8A H 1.2011 0.3580 0.2005 0.081 Uiso 1 1 calc R . .
H8B H 1.2760 0.3496 0.1630 0.081 Uiso 1 1 calc R . .
H8C H 1.2402 0.2841 0.1876 0.081 Uiso 1 1 calc R . .
C9 C 1.0611(6) 0.4050(4) 0.1296(3) 0.053(2) Uani 1 1 d . . .
H9A H 1.0152 0.4010 0.1066 0.079 Uiso 1 1 calc R . .
H9B H 1.1211 0.4329 0.1226 0.079 Uiso 1 1 calc R . .
H9C H 1.0238 0.4265 0.1516 0.079 Uiso 1 1 calc R . .
C10 C 1.0077(9) 0.3701(6) 0.2348(3) 0.073(3) Uani 1 1 d . . .
H10A H 1.0673 0.3497 0.2482 0.110 Uiso 1 1 calc R . .
H10B H 0.9608 0.3895 0.2546 0.110 Uiso 1 1 calc R . .
H10C H 1.0313 0.4060 0.2168 0.110 Uiso 1 1 calc R . .
C11 C 0.8129(7) 0.3401(5) 0.1894(3) 0.057(3) Uani 1 1 d . . .
H11A H 0.8238 0.3678 0.1656 0.086 Uiso 1 1 calc R . .
H11B H 0.7845 0.3685 0.2106 0.086 Uiso 1 1 calc R . .
H11C H 0.7644 0.3032 0.1833 0.086 Uiso 1 1 calc R . .
C12 C 0.9075(9) 0.2389(5) 0.2451(2) 0.061(3) Uani 1 1 d . . .
H12A H 0.8673 0.2017 0.2334 0.091 Uiso 1 1 calc R . .
H12B H 0.8673 0.2605 0.2662 0.091 Uiso 1 1 calc R . .
H12C H 0.9719 0.2208 0.2561 0.091 Uiso 1 1 calc R . .
C13 C 0.8654(6) 0.0472(4) 0.2384(2) 0.0428(19) Uani 1 1 d . . .
H13A H 0.9401 0.0550 0.2384 0.064 Uiso 1 1 calc R . .
H13B H 0.8509 0.0012 0.2480 0.064 Uiso 1 1 calc R . .
H13C H 0.8318 0.0804 0.2558 0.064 Uiso 1 1 calc R . .
C14 C 0.6698(5) 0.0449(4) 0.1898(2) 0.0389(17) Uani 1 1 d . . .
H14A H 0.6391 0.0844 0.2030 0.058 Uiso 1 1 calc R . .
H14B H 0.6551 0.0038 0.2053 0.058 Uiso 1 1 calc R . .
H14C H 0.6404 0.0402 0.1632 0.058 Uiso 1 1 calc R . .
C15 C 0.8660(6) -0.0121(4) 0.1558(3) 0.0420(18) Uani 1 1 d . . .
H15A H 0.8183 -0.0223 0.1340 0.063 Uiso 1 1 calc R . .
H15B H 0.8749 -0.0527 0.1723 0.063 Uiso 1 1 calc R . .
H15C H 0.9330 0.0016 0.1448 0.063 Uiso 1 1 calc R . .
C16 C 0.7664(6) 0.2023(5) 0.0144(2) 0.050(2) Uani 1 1 d . . .
H16A H 0.7852 0.1586 0.0024 0.075 Uiso 1 1 calc R . .
H16B H 0.7457 0.2342 -0.0065 0.075 Uiso 1 1 calc R . .
H16C H 0.7088 0.1956 0.0329 0.075 Uiso 1 1 calc R . .
C17 C 0.9864(7) 0.2227(7) 0.0034(3) 0.082(4) Uani 1 1 d . . .
H17A H 1.0178 0.2663 -0.0037 0.123 Uiso 1 1 calc R . .
H17B H 0.9568 0.2015 -0.0203 0.123 Uiso 1 1 calc R . .
H17C H 1.0393 0.1927 0.0147 0.123 Uiso 1 1 calc R . .
C18 C 0.8642(8) 0.3344(5) 0.0473(3) 0.061(3) Uani 1 1 d . . .
H18A H 0.8276 0.3445 0.0721 0.092 Uiso 1 1 calc R . .
H18B H 0.8246 0.3521 0.0248 0.092 Uiso 1 1 calc R . .
H18C H 0.9325 0.3558 0.0478 0.092 Uiso 1 1 calc R . .
C19 C 0.5847(6) 0.2280(4) 0.1620(2) 0.0408(18) Uani 1 1 d . . .
H19A H 0.6252 0.2266 0.1869 0.049 Uiso 1 1 calc R . .
H19B H 0.5423 0.1862 0.1604 0.049 Uiso 1 1 calc R . .
C20 C 0.5168(8) 0.2898(6) 0.1613(3) 0.073(3) Uani 1 1 d . . .
H20A H 0.5480 0.3278 0.1764 0.088 Uiso 1 1 calc R . .
H20B H 0.4475 0.2798 0.1723 0.088 Uiso 1 1 calc R . .
C21 C 0.5108(7) 0.3066(5) 0.1159(3) 0.056(2) Uani 1 1 d . . .
H21A H 0.4602 0.2771 0.1021 0.068 Uiso 1 1 calc R . .
H21B H 0.4928 0.3548 0.1113 0.068 Uiso 1 1 calc R . .
C22 C 0.6196(8) 0.2912(4) 0.1032(3) 0.052(2) Uani 1 1 d . . .
H22A H 0.6219 0.2791 0.0747 0.062 Uiso 1 1 calc R . .
H22B H 0.6649 0.3310 0.1078 0.062 Uiso 1 1 calc R . .
C23 C 0.5528(6) 0.1088(6) 0.0814(3) 0.067(3) Uani 1 1 d . . .
H23A H 0.5397 0.1564 0.0734 0.080 Uiso 1 1 calc R . .
H23B H 0.5163 0.1003 0.1068 0.080 Uiso 1 1 calc R . .
C24 C 0.5144(7) 0.0628(5) 0.0511(3) 0.059(3) Uani 1 1 d . . .
H24A H 0.4809 0.0887 0.0294 0.071 Uiso 1 1 calc R . .
H24B H 0.4632 0.0310 0.0625 0.071 Uiso 1 1 calc R . .
C25 C 0.6072(8) 0.0241(6) 0.0354(3) 0.073(4) Uani 1 1 d . . .
H25A H 0.6294 0.0419 0.0093 0.088 Uiso 1 1 calc R . .
H25B H 0.5919 -0.0250 0.0328 0.088 Uiso 1 1 calc R . .
C26 C 0.6906(8) 0.0371(5) 0.0675(3) 0.064(3) Uani 1 1 d . . .
H26A H 0.6926 -0.0009 0.0867 0.077 Uiso 1 1 calc R . .
H26B H 0.7596 0.0417 0.0552 0.077 Uiso 1 1 calc R . .
C27 C 0.3871(5) 0.6293(4) 0.1994(2) 0.0349(16) Uani 1 1 d . . .
H27A H 0.4627 0.6312 0.1990 0.052 Uiso 1 1 calc R . .
H27B H 0.3645 0.6009 0.2217 0.052 Uiso 1 1 calc R . .
H27C H 0.3593 0.6753 0.2026 0.052 Uiso 1 1 calc R . .
C28 C 0.2022(6) 0.6230(5) 0.1478(3) 0.048(2) Uani 1 1 d . . .
H28A H 0.2013 0.6726 0.1455 0.072 Uiso 1 1 calc R . .
H28B H 0.1631 0.6093 0.1715 0.072 Uiso 1 1 calc R . .
H28C H 0.1706 0.6027 0.1242 0.072 Uiso 1 1 calc R . .
C29 C 0.3318(8) 0.4985(4) 0.1600(3) 0.051(2) Uani 1 1 d . . .
H29A H 0.2934 0.4780 0.1379 0.077 Uiso 1 1 calc R . .
H29B H 0.2961 0.4888 0.1850 0.077 Uiso 1 1 calc R . .
H29C H 0.4016 0.4793 0.1609 0.077 Uiso 1 1 calc R . .
C30 C 0.2565(6) 0.5738(5) 0.0549(3) 0.054(2) Uani 1 1 d . . .
H30A H 0.2220 0.5462 0.0752 0.081 Uiso 1 1 calc R . .
H30B H 0.2476 0.5524 0.0289 0.081 Uiso 1 1 calc R . .
H30C H 0.2261 0.6194 0.0545 0.081 Uiso 1 1 calc R . .
C31 C 0.4459(8) 0.4918(4) 0.0623(2) 0.052(2) Uani 1 1 d . . .
H31A H 0.5206 0.4914 0.0668 0.077 Uiso 1 1 calc R . .
H31B H 0.4310 0.4744 0.0356 0.077 Uiso 1 1 calc R . .
H31C H 0.4118 0.4630 0.0821 0.077 Uiso 1 1 calc R . .
C32 C 0.4556(6) 0.6292(4) 0.02523(18) 0.0376(16) Uani 1 1 d . . .
H32A H 0.4333 0.6768 0.0268 0.056 Uiso 1 1 calc R . .
H32B H 0.4335 0.6099 -0.0002 0.056 Uiso 1 1 calc R . .
H32C H 0.5311 0.6270 0.0272 0.056 Uiso 1 1 calc R . .
C33 C 0.3543(6) 0.7824(4) 0.0974(2) 0.0348(15) Uani 1 1 d . . .
H33A H 0.4118 0.7701 0.0799 0.052 Uiso 1 1 calc R . .
H33B H 0.3096 0.8154 0.0840 0.052 Uiso 1 1 calc R . .
H33C H 0.3143 0.7416 0.1040 0.052 Uiso 1 1 calc R . .
C34 C 0.4568(6) 0.9064(3) 0.1282(3) 0.0421(17) Uani 1 1 d . . .
H34A H 0.4911 0.9279 0.1509 0.063 Uiso 1 1 calc R . .
H34B H 0.3994 0.9351 0.1193 0.063 Uiso 1 1 calc R . .
H34C H 0.5064 0.9008 0.1065 0.063 Uiso 1 1 calc R . .
C35 C 0.2896(6) 0.8292(4) 0.1758(3) 0.047(2) Uani 1 1 d . . .
H35A H 0.2587 0.7843 0.1801 0.071 Uiso 1 1 calc R . .
H35B H 0.2392 0.8590 0.1629 0.071 Uiso 1 1 calc R . .
H35C H 0.3100 0.8488 0.2013 0.071 Uiso 1 1 calc R . .
C36 C 0.5952(7) 0.7307(4) 0.2414(2) 0.0397(18) Uani 1 1 d . . .
H36A H 0.5310 0.7209 0.2557 0.060 Uiso 1 1 calc R . .
H36B H 0.6477 0.7465 0.2602 0.060 Uiso 1 1 calc R . .
H36C H 0.6195 0.6894 0.2282 0.060 Uiso 1 1 calc R . .
C37 C 0.7014(7) 0.8297(5) 0.1869(3) 0.055(2) Uani 1 1 d . . .
H37A H 0.7313 0.7975 0.1679 0.083 Uiso 1 1 calc R . .
H37B H 0.7476 0.8345 0.2098 0.083 Uiso 1 1 calc R . .
H37C H 0.6926 0.8741 0.1740 0.083 Uiso 1 1 calc R . .
C38 C 0.5121(8) 0.8672(4) 0.2327(2) 0.049(2) Uani 1 1 d . . .
H38A H 0.5058 0.9075 0.2158 0.073 Uiso 1 1 calc R . .
H38B H 0.5556 0.8779 0.2557 0.073 Uiso 1 1 calc R . .
H38C H 0.4434 0.8534 0.2419 0.073 Uiso 1 1 calc R . .
C39 C 0.6283(6) 0.5322(4) 0.2258(2) 0.0404(18) Uani 1 1 d . . .
H39A H 0.6547 0.5627 0.2464 0.061 Uiso 1 1 calc R . .
H39B H 0.6437 0.4850 0.2330 0.061 Uiso 1 1 calc R . .
H39C H 0.5535 0.5380 0.2233 0.061 Uiso 1 1 calc R . .
C40 C 0.8355(6) 0.5492(4) 0.1866(2) 0.0350(16) Uani 1 1 d . . .
H40A H 0.8708 0.5383 0.1616 0.053 Uiso 1 1 calc R . .
H40B H 0.8510 0.5140 0.2063 0.053 Uiso 1 1 calc R . .
H40C H 0.8595 0.5934 0.1964 0.053 Uiso 1 1 calc R . .
C41 C 0.6502(6) 0.4859(3) 0.1415(2) 0.0388(17) Uani 1 1 d . . .
H41A H 0.5816 0.4971 0.1311 0.058 Uiso 1 1 calc R . .
H41B H 0.6477 0.4416 0.1548 0.058 Uiso 1 1 calc R . .
H41C H 0.6999 0.4840 0.1195 0.058 Uiso 1 1 calc R . .
C42 C 0.5478(5) 0.8186(4) 0.0240(2) 0.0397(16) Uani 1 1 d . . .
H42A H 0.5092 0.7876 0.0068 0.059 Uiso 1 1 calc R . .
H42B H 0.5765 0.8558 0.0081 0.059 Uiso 1 1 calc R . .
H42C H 0.5014 0.8373 0.0443 0.059 Uiso 1 1 calc R . .
C43 C 0.7401(6) 0.8399(4) 0.0705(2) 0.0385(16) Uani 1 1 d . . .
H43A H 0.6963 0.8736 0.0837 0.058 Uiso 1 1 calc R . .
H43B H 0.7791 0.8619 0.0491 0.058 Uiso 1 1 calc R . .
H43C H 0.7883 0.8203 0.0898 0.058 Uiso 1 1 calc R . .
C44 C 0.7300(7) 0.7293(4) 0.0072(2) 0.0444(19) Uani 1 1 d . . .
H44A H 0.7887 0.7037 0.0180 0.067 Uiso 1 1 calc R . .
H44B H 0.7552 0.7643 -0.0110 0.067 Uiso 1 1 calc R . .
H44C H 0.6840 0.6982 -0.0071 0.067 Uiso 1 1 calc R . .
C45 C 0.8939(6) 0.5425(4) 0.0804(2) 0.0400(17) Uani 1 1 d . . .
H45A H 0.8780 0.4996 0.0944 0.048 Uiso 1 1 calc R . .
H45B H 0.9441 0.5689 0.0963 0.048 Uiso 1 1 calc R . .
C46 C 0.9367(6) 0.5283(4) 0.0388(2) 0.0423(18) Uani 1 1 d . . .
H46A H 0.9585 0.4802 0.0364 0.051 Uiso 1 1 calc R . .
H46B H 0.9968 0.5579 0.0331 0.051 Uiso 1 1 calc R . .
C47 C 0.8467(7) 0.5440(5) 0.0101(2) 0.055(2) Uani 1 1 d . . .
H47A H 0.8617 0.5848 -0.0061 0.066 Uiso 1 1 calc R . .
H47B H 0.8333 0.5050 -0.0078 0.066 Uiso 1 1 calc R . .
C48 C 0.7552(6) 0.5563(4) 0.0375(2) 0.0383(16) Uani 1 1 d . . .
H48A H 0.7071 0.5899 0.0258 0.046 Uiso 1 1 calc R . .
H48B H 0.7173 0.5135 0.0426 0.046 Uiso 1 1 calc R . .
C49 C 0.9629(7) 0.7172(5) 0.0862(3) 0.057(2) Uani 1 1 d . . .
H49A H 0.9279 0.7265 0.0607 0.068 Uiso 1 1 calc R . .
H49B H 1.0124 0.6793 0.0826 0.068 Uiso 1 1 calc R . .
C50 C 1.0191(8) 0.7835(6) 0.1029(3) 0.076(3) Uani 1 1 d . . .
H50A H 1.0950 0.7789 0.1007 0.092 Uiso 1 1 calc R . .
H50B H 0.9970 0.8243 0.0879 0.092 Uiso 1 1 calc R . .
C51 C 0.9873(8) 0.7885(6) 0.1449(3) 0.065(3) Uani 1 1 d . . .
H51A H 0.9387 0.8268 0.1488 0.078 Uiso 1 1 calc R . .
H51B H 1.0480 0.7953 0.1623 0.078 Uiso 1 1 calc R . .
C52 C 0.9348(6) 0.7208(4) 0.1538(2) 0.0390(17) Uani 1 1 d . . .
H52A H 0.9859 0.6864 0.1625 0.047 Uiso 1 1 calc R . .
H52B H 0.8817 0.7260 0.1747 0.047 Uiso 1 1 calc R . .
Hf1 Hf 0.968765(17) 0.179437(12) 0.135662(6) 0.02006(6) Uani 1 1 d . . .
Hf2 Hf 0.540979(17) 0.683531(11) 0.129098(6) 0.01904(5) Uani 1 1 d . . .
Li1 Li 0.7596(8) 0.1664(5) 0.1090(3) 0.027(2) Uani 1 1 d . . .
Li2 Li 0.7528(8) 0.6569(6) 0.1042(3) 0.030(2) Uani 1 1 d . . .
N1 N 1.0850(4) 0.1044(2) 0.12778(14) 0.0223(10) Uani 1 1 d . . .
N2 N 1.0084(4) 0.2708(3) 0.16659(16) 0.0224(10) Uani 1 1 d . . .
N3 N 0.8434(4) 0.1342(3) 0.16470(15) 0.0209(10) Uani 1 1 d . . .
H3 H 0.824(5) 0.166(4) 0.184(2) 0.025 Uiso 1 1 calc . . .
N4 N 0.8994(4) 0.1990(3) 0.08708(15) 0.0253(11) Uani 1 1 d . . .
N5 N 0.4198(4) 0.6153(2) 0.11328(14) 0.0212(10) Uani 1 1 d . . .
N6 N 0.4997(4) 0.7688(2) 0.16316(14) 0.0184(9) Uani 1 1 d . . .
N7 N 0.6610(4) 0.6328(2) 0.15861(15) 0.0209(10) Uani 1 1 d . . .
H7 H 0.684(5) 0.663(4) 0.178(2) 0.025 Uiso 1 1 calc . . .
N8 N 0.6221(4) 0.7123(2) 0.08420(14) 0.0198(10) Uani 1 1 d . . .
O1 O 0.6527(4) 0.2327(2) 0.12825(14) 0.0318(10) Uani 1 1 d . . .
O2 O 0.6618(4) 0.0980(2) 0.08658(15) 0.0352(11) Uani 1 1 d . . .
O3 O 0.7998(4) 0.5820(3) 0.07346(14) 0.0365(12) Uani 1 1 d . . .
O4 O 0.8892(4) 0.7021(3) 0.11705(15) 0.0400(12) Uani 1 1 d . . .
Si1 Si 1.10488(15) 0.06178(10) 0.08315(6) 0.0319(4) Uani 1 1 d . . .
Si2 Si 1.16824(13) 0.08888(9) 0.16696(5) 0.0244(3) Uani 1 1 d . . .
Si3 Si 1.10486(14) 0.31972(10) 0.14493(6) 0.0342(4) Uani 1 1 d . . .
Si4 Si 0.93838(15) 0.30331(9) 0.20574(6) 0.0332(4) Uani 1 1 d . . .
Si5 Si 0.81346(14) 0.05693(9) 0.18597(5) 0.0243(4) Uani 1 1 d . . .
Si6 Si 0.87980(15) 0.23738(12) 0.04182(5) 0.0354(4) Uani 1 1 d . . .
Si7 Si 0.33975(14) 0.59260(9) 0.15254(6) 0.0273(4) Uani 1 1 d . . .
Si8 Si 0.39682(15) 0.58013(9) 0.06664(5) 0.0289(4) Uani 1 1 d . . .
Si9 Si 0.40551(12) 0.82047(9) 0.14348(5) 0.0250(3) Uani 1 1 d . . .
Si10 Si 0.57125(14) 0.79721(9) 0.20414(5) 0.0267(4) Uani 1 1 d . . .
Si11 Si 0.69132(14) 0.55258(9) 0.17778(5) 0.0245(4) Uani 1 1 d . . .
Si12 Si 0.65707(14) 0.77063(9) 0.04914(5) 0.0249(3) Uani 1 1 d . . .
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'
Li Li -0.0003 0.0001 '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'
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'
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
O1 C19 C20 107.1(7) . . ?
C19 C20 C21 102.5(7) . . ?
C22 C21 C20 100.9(7) . . ?
O1 C22 C21 105.3(7) . . ?
O2 C23 C24 109.2(7) . . ?
C23 C24 C25 106.6(7) . . ?
C24 C25 C26 103.0(7) . . ?
O2 C26 C25 106.0(7) . . ?
O3 C45 C46 104.7(6) . . ?
C45 C46 C47 105.2(6) . . ?
C48 C47 C46 103.7(6) . . ?
O3 C48 C47 104.9(6) . . ?
O4 C49 C50 102.5(7) . . ?
C51 C50 C49 105.4(8) . . ?
C50 C51 C52 104.7(8) . . ?
O4 C52 C51 103.8(7) . . ?
N4 Hf1 N3 97.0(2) . . ?
N4 Hf1 N1 111.5(2) . . ?
N3 Hf1 N1 108.17(19) . . ?
N4 Hf1 N2 111.2(2) . . ?
N3 Hf1 N2 108.4(2) . . ?
N1 Hf1 N2 118.34(18) . . ?
N8 Hf2 N7 96.2(2) . . ?
N8 Hf2 N6 109.4(2) . . ?
N7 Hf2 N6 108.02(19) . . ?
N8 Hf2 N5 112.9(2) . . ?
N7 Hf2 N5 111.31(19) . . ?
N6 Hf2 N5 116.89(18) . . ?
O2 Li1 O1 97.0(5) . . ?
O2 Li1 N4 129.2(6) . . ?
O1 Li1 N4 121.3(6) . . ?
O2 Li1 N3 115.5(5) . . ?
O1 Li1 N3 104.2(5) . . ?
N4 Li1 N3 87.9(4) . . ?
O3 Li2 O4 100.2(5) . . ?
O3 Li2 N8 118.8(6) . . ?
O4 Li2 N8 122.5(6) . . ?
O3 Li2 N7 116.9(6) . . ?
O4 Li2 N7 112.4(6) . . ?
N8 Li2 N7 86.9(4) . . ?
Si2 N1 Si1 118.8(3) . . ?
Si2 N1 Hf1 117.9(3) . . ?
Si1 N1 Hf1 123.2(3) . . ?
Si4 N2 Si3 119.6(3) . . ?
Si4 N2 Hf1 123.9(3) . . ?
Si3 N2 Hf1 115.7(3) . . ?
Si5 N3 Hf1 138.0(3) . . ?
Si5 N3 Li1 119.0(4) . . ?
Hf1 N3 Li1 82.2(3) . . ?
Si6 N4 Hf1 156.8(3) . . ?
Si6 N4 Li1 109.0(4) . . ?
Hf1 N4 Li1 92.4(3) . . ?
Si8 N5 Si7 118.9(3) . . ?
Si8 N5 Hf2 126.9(3) . . ?
Si7 N5 Hf2 114.2(3) . . ?
Si9 N6 Si10 119.3(3) . . ?
Si9 N6 Hf2 116.2(2) . . ?
Si10 N6 Hf2 123.4(3) . . ?
Si11 N7 Hf2 140.4(3) . . ?
Si11 N7 Li2 112.0(4) . . ?
Hf2 N7 Li2 84.5(3) . . ?
Si12 N8 Hf2 152.3(3) . . ?
Si12 N8 Li2 110.7(4) . . ?
Hf2 N8 Li2 92.0(4) . . ?
C19 O1 C22 108.7(5) . . ?
C19 O1 Li1 129.3(5) . . ?
C22 O1 Li1 121.2(5) . . ?
C26 O2 C23 109.2(6) . . ?
C26 O2 Li1 125.3(6) . . ?
C23 O2 Li1 124.7(6) . . ?
C48 O3 C45 106.4(5) . . ?
C48 O3 Li2 127.2(5) . . ?
C45 O3 Li2 126.3(6) . . ?
C52 O4 C49 107.5(6) . . ?
C52 O4 Li2 131.6(6) . . ?
C49 O4 Li2 120.9(6) . . ?
N1 Si1 C3 111.3(3) . . ?
N1 Si1 C1 112.8(3) . . ?
C3 Si1 C1 107.5(4) . . ?
N1 Si1 C2 113.8(3) . . ?
C3 Si1 C2 106.8(4) . . ?
C1 Si1 C2 104.0(4) . . ?
N1 Si2 C4 114.4(3) . . ?
N1 Si2 C6 111.3(3) . . ?
C4 Si2 C6 104.4(3) . . ?
N1 Si2 C5 110.9(3) . . ?
C4 Si2 C5 108.3(4) . . ?
C6 Si2 C5 107.2(4) . . ?
N2 Si3 C9 113.6(3) . . ?
N2 Si3 C7 111.1(3) . . ?
C9 Si3 C7 106.5(5) . . ?
N2 Si3 C8 112.0(3) . . ?
C9 Si3 C8 108.8(4) . . ?
C7 Si3 C8 104.2(5) . . ?
N2 Si4 C11 112.1(4) . . ?
N2 Si4 C10 114.2(4) . . ?
C11 Si4 C10 107.5(5) . . ?
N2 Si4 C12 113.7(3) . . ?
C11 Si4 C12 106.6(5) . . ?
C10 Si4 C12 102.0(5) . . ?
N3 Si5 C15 109.9(3) . . ?
N3 Si5 C14 111.2(3) . . ?
C15 Si5 C14 108.2(4) . . ?
N3 Si5 C13 113.3(3) . . ?
C15 Si5 C13 108.1(4) . . ?
C14 Si5 C13 105.8(3) . . ?
N4 Si6 C16 113.1(3) . . ?
N4 Si6 C17 115.2(3) . . ?
C16 Si6 C17 100.2(4) . . ?
N4 Si6 C18 111.4(3) . . ?
C16 Si6 C18 109.4(4) . . ?
C17 Si6 C18 106.8(5) . . ?
N5 Si7 C27 110.7(3) . . ?
N5 Si7 C29 112.9(3) . . ?
C27 Si7 C29 107.0(4) . . ?
N5 Si7 C28 114.7(3) . . ?
C27 Si7 C28 105.2(4) . . ?
C29 Si7 C28 105.8(4) . . ?
N5 Si8 C32 113.6(3) . . ?
N5 Si8 C31 112.6(3) . . ?
C32 Si8 C31 106.7(4) . . ?
N5 Si8 C30 112.6(4) . . ?
C32 Si8 C30 106.0(4) . . ?
C31 Si8 C30 104.7(4) . . ?
N6 Si9 C33 109.8(3) . . ?
N6 Si9 C35 113.6(3) . . ?
C33 Si9 C35 103.8(4) . . ?
N6 Si9 C34 112.6(3) . . ?
C33 Si9 C34 105.1(4) . . ?
C35 Si9 C34 111.1(4) . . ?
N6 Si10 C38 115.4(3) . . ?
N6 Si10 C36 113.6(3) . . ?
C38 Si10 C36 104.1(4) . . ?
N6 Si10 C37 109.6(3) . . ?
C38 Si10 C37 106.1(4) . . ?
C36 Si10 C37 107.5(4) . . ?
N7 Si11 C39 114.8(3) . . ?
N7 Si11 C41 109.1(3) . . ?
C39 Si11 C41 107.1(4) . . ?
N7 Si11 C40 108.1(3) . . ?
C39 Si11 C40 106.8(3) . . ?
C41 Si11 C40 111.0(3) . . ?
N8 Si12 C43 112.0(3) . . ?
N8 Si12 C44 111.2(3) . . ?
C43 Si12 C44 108.3(4) . . ?
N8 Si12 C42 116.4(3) . . ?
C43 Si12 C42 103.6(3) . . ?
C44 Si12 C42 104.7(4) . . ?
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
C1 Si1 1.885(8) . ?
C2 Si1 1.910(8) . ?
C3 Si1 1.867(8) . ?
C4 Si2 1.868(7) . ?
C5 Si2 1.889(8) . ?
C6 Si2 1.881(7) . ?
C7 Si3 1.836(9) . ?
C8 Si3 1.857(8) . ?
C9 Si3 1.844(7) . ?
C10 Si4 1.867(9) . ?
C11 Si4 1.861(9) . ?
C12 Si4 1.876(10) . ?
C13 Si5 1.900(8) . ?
C14 Si5 1.879(7) . ?
C15 Si5 1.829(8) . ?
C16 Si6 1.867(8) . ?
C17 Si6 1.913(9) . ?
C18 Si6 1.928(10) . ?
C19 O1 1.441(8) . ?
C19 C20 1.501(11) . ?
C20 C21 1.566(13) . ?
C21 C22 1.503(12) . ?
C22 O1 1.490(9) . ?
C23 O2 1.438(9) . ?
C23 C24 1.453(11) . ?
C24 C25 1.518(13) . ?
C25 C26 1.549(12) . ?
C26 O2 1.410(10) . ?
C27 Si7 1.842(7) . ?
C28 Si7 1.885(8) . ?
C29 Si7 1.872(7) . ?
C30 Si8 1.863(8) . ?
C31 Si8 1.855(8) . ?
C32 Si8 1.860(7) . ?
C33 Si9 1.846(8) . ?
C34 Si9 1.888(7) . ?
C35 Si9 1.861(7) . ?
C36 Si10 1.840(7) . ?
C37 Si10 1.894(9) . ?
C38 Si10 1.848(8) . ?
C39 Si11 1.856(8) . ?
C40 Si11 1.892(8) . ?
C41 Si11 1.871(7) . ?
C42 Si12 1.899(7) . ?
C43 Si12 1.879(8) . ?
C44 Si12 1.883(8) . ?
C45 O3 1.463(8) . ?
C45 C46 1.531(10) . ?
C46 C47 1.548(11) . ?
C47 C48 1.522(11) . ?
C48 O3 1.433(9) . ?
C49 O4 1.441(9) . ?
C49 C50 1.595(14) . ?
C50 C51 1.478(15) . ?
C51 C52 1.525(13) . ?
C52 O4 1.422(8) . ?
Hf1 N4 1.906(5) . ?
Hf1 N3 2.094(5) . ?
Hf1 N1 2.124(5) . ?
Hf1 N2 2.140(5) . ?
Hf2 N8 1.927(5) . ?
Hf2 N7 2.098(5) . ?
Hf2 N6 2.101(5) . ?
Hf2 N5 2.133(5) . ?
Li1 O2 1.996(11) . ?
Li1 O1 2.010(12) . ?
Li1 N4 2.058(12) . ?
Li1 N3 2.257(11) . ?
Li2 O3 1.900(12) . ?
Li2 O4 2.024(13) . ?
Li2 N8 2.122(12) . ?
Li2 N7 2.237(13) . ?
N1 Si2 1.732(5) . ?
N1 Si1 1.741(5) . ?
N2 Si4 1.724(6) . ?
N2 Si3 1.737(5) . ?
N3 Si5 1.724(5) . ?
N4 Si6 1.721(5) . ?
N5 Si8 1.742(5) . ?
N5 Si7 1.739(5) . ?
N6 Si9 1.721(5) . ?
N6 Si10 1.754(5) . ?
N7 Si11 1.749(5) . ?
N8 Si12 1.707(5) . ?
