#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311880.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_4311880
loop_
_publ_author_name
'Xianghua Yu'
'Siwei Bi'
'Ilia A. Guzei'
'Zhenyang Lin'
'Zi-Ling Xue'
_publ_section_title
;
 Zirconium, Hafnium, and Tantalum Amide Silyl Complexes: Their Preparation
 and Conversion to Metallaheterocyclic Complexes via γ-Hydrogen
 Abstraction by Silyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7111
_journal_page_last               7119
_journal_paper_doi               10.1021/ic049023v
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C14 H42 Cl N3 Si4 Zr'
_chemical_formula_weight         491.52
_chemical_name_systematic
; 
Zirconium Amide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Pattson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.498(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.229(3)
_cell_length_b                   29.358(8)
_cell_length_c                   18.166(5)
_cell_measurement_temperature    173(2)
_cell_volume                     5257(3)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56956
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         12873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+4.9646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                7509
_reflns_number_total             12873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049023vrom20040721_122045.cif
_cod_data_source_block           zguzei
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zr1 Zr 0.56744(4) 0.003755(12) 0.21768(2) 0.02414(10) Uani 1 1 d . . .
Zr2 Zr 0.93384(4) 0.249045(12) 0.28824(2) 0.02291(10) Uani 1 1 d . . .
Cl1 Cl 0.74623(14) 0.03973(4) 0.17294(8) 0.0478(3) Uani 1 1 d . . .
Cl2 Cl 0.75152(12) 0.21256(4) 0.32835(7) 0.0408(3) Uani 1 1 d . . .
Si1 Si 0.74443(12) -0.03963(4) 0.38956(7) 0.0297(3) Uani 1 1 d . . .
Si2 Si 0.66151(12) 0.05977(4) 0.36894(7) 0.0300(3) Uani 1 1 d . . .
Si3 Si 0.24860(12) 0.00420(4) 0.24077(7) 0.0293(3) Uani 1 1 d . . .
Si4 Si 0.29236(14) 0.03224(6) 0.09004(8) 0.0471(4) Uani 1 1 d . . .
Si5 Si 1.20722(12) 0.21788(4) 0.41534(7) 0.0294(3) Uani 1 1 d . . .
Si6 Si 1.25393(12) 0.24969(4) 0.26707(7) 0.0290(3) Uani 1 1 d . . .
Si7 Si 0.84200(13) 0.19511(4) 0.13482(7) 0.0339(3) Uani 1 1 d . . .
Si8 Si 0.75296(12) 0.29423(4) 0.12008(7) 0.0312(3) Uani 1 1 d . . .
N1 N 0.5776(4) -0.06078(12) 0.1804(2) 0.0317(8) Uani 1 1 d . . .
N2 N 0.6505(3) 0.00408(11) 0.33399(19) 0.0255(7) Uani 1 1 d . . .
N3 N 0.3602(3) 0.01476(11) 0.18421(19) 0.0250(7) Uani 1 1 d . . .
N4 N 0.9248(4) 0.31233(12) 0.3281(2) 0.0317(8) Uani 1 1 d . . .
N5 N 0.8502(3) 0.25011(11) 0.17218(19) 0.0252(7) Uani 1 1 d . . .
N6 N 1.1420(3) 0.23758(11) 0.32256(19) 0.0260(8) Uani 1 1 d . . .
C1 C 0.7058(5) -0.08071(17) 0.1756(3) 0.0425(12) Uani 1 1 d . . .
H1A H 0.7270 -0.1066 0.2091 0.064 Uiso 1 1 calc R . .
H1B H 0.7768 -0.0585 0.1906 0.064 Uiso 1 1 calc R . .
H1C H 0.6981 -0.0902 0.1241 0.064 Uiso 1 1 calc R . .
C2 C 0.4674(5) -0.09315(16) 0.1564(3) 0.0487(14) Uani 1 1 d . . .
H2A H 0.4614 -0.1031 0.1053 0.073 Uiso 1 1 calc R . .
H2B H 0.3837 -0.0789 0.1579 0.073 Uiso 1 1 calc R . .
H2C H 0.4841 -0.1189 0.1902 0.073 Uiso 1 1 calc R . .
C3 C 0.9138(5) -0.04521(18) 0.3686(3) 0.0456(12) Uani 1 1 d . . .
H3A H 0.9013 -0.0563 0.3175 0.068 Uiso 1 1 calc R . .
H3B H 0.9694 -0.0662 0.4041 0.068 Uiso 1 1 calc R . .
H3C H 0.9574 -0.0160 0.3736 0.068 Uiso 1 1 calc R . .
C4 C 0.6551(5) -0.09510(15) 0.3717(3) 0.0419(12) Uani 1 1 d . . .
H4A H 0.5779 -0.0945 0.3923 0.063 Uiso 1 1 calc R . .
H4B H 0.7156 -0.1190 0.3959 0.063 Uiso 1 1 calc R . .
H4C H 0.6254 -0.1006 0.3177 0.063 Uiso 1 1 calc R . .
C5 C 0.7750(5) -0.02919(18) 0.4944(3) 0.0456(13) Uani 1 1 d . . .
H5A H 0.8267 -0.0017 0.5081 0.068 Uiso 1 1 calc R . .
H5B H 0.8245 -0.0543 0.5223 0.068 Uiso 1 1 calc R . .
H5C H 0.6896 -0.0261 0.5065 0.068 Uiso 1 1 calc R . .
C6 C 0.8403(5) 0.08038(17) 0.4012(3) 0.0497(14) Uani 1 1 d . . .
H6A H 0.8917 0.0606 0.4404 0.075 Uiso 1 1 calc R . .
H6B H 0.8416 0.1107 0.4210 0.075 Uiso 1 1 calc R . .
H6C H 0.8796 0.0804 0.3587 0.075 Uiso 1 1 calc R . .
C7 C 0.5716(5) 0.09841(14) 0.2888(3) 0.0381(11) Uani 1 1 d . . .
H7A H 0.6160 0.0971 0.2485 0.057 Uiso 1 1 calc R . .
H7B H 0.5739 0.1291 0.3074 0.057 Uiso 1 1 calc R . .
H7C H 0.4790 0.0888 0.2697 0.057 Uiso 1 1 calc R . .
C8 C 0.5771(5) 0.06735(17) 0.4471(3) 0.0441(12) Uani 1 1 d . . .
H8A H 0.4885 0.0537 0.4324 0.066 Uiso 1 1 calc R . .
H8B H 0.5687 0.0993 0.4565 0.066 Uiso 1 1 calc R . .
H8C H 0.6304 0.0529 0.4927 0.066 Uiso 1 1 calc R . .
C9 C 0.3249(5) -0.03494(16) 0.3206(3) 0.0413(12) Uani 1 1 d . . .
H9A H 0.3502 -0.0629 0.3005 0.062 Uiso 1 1 calc R . .
H9B H 0.2601 -0.0413 0.3489 0.062 Uiso 1 1 calc R . .
H9C H 0.4039 -0.0210 0.3536 0.062 Uiso 1 1 calc R . .
C10 C 0.0881(5) -0.02365(19) 0.1847(3) 0.0514(14) Uani 1 1 d . . .
H10A H 0.0383 -0.0029 0.1466 0.077 Uiso 1 1 calc R . .
H10B H 0.0339 -0.0318 0.2185 0.077 Uiso 1 1 calc R . .
H10C H 0.1097 -0.0506 0.1604 0.077 Uiso 1 1 calc R . .
C11 C 0.2029(6) 0.05747(18) 0.2839(3) 0.0527(14) Uani 1 1 d . . .
H11A H 0.2800 0.0681 0.3229 0.079 Uiso 1 1 calc R . .
H11B H 0.1293 0.0514 0.3061 0.079 Uiso 1 1 calc R . .
H11C H 0.1759 0.0804 0.2451 0.079 Uiso 1 1 calc R . .
C12 C 0.4328(8) 0.0532(4) 0.0513(4) 0.135(4) Uani 1 1 d . . .
H12A H 0.4536 0.0842 0.0669 0.202 Uiso 1 1 calc R . .
H12B H 0.4054 0.0516 -0.0035 0.202 Uiso 1 1 calc R . .
H12C H 0.5118 0.0346 0.0705 0.202 Uiso 1 1 calc R . .
C13 C 0.2112(6) -0.0137(2) 0.0249(3) 0.0700(19) Uani 1 1 d . . .
H13A H 0.2743 -0.0383 0.0280 0.105 Uiso 1 1 calc R . .
H13B H 0.1842 -0.0023 -0.0265 0.105 Uiso 1 1 calc R . .
H13C H 0.1328 -0.0245 0.0392 0.105 Uiso 1 1 calc R . .
C14 C 0.1650(8) 0.0792(2) 0.0822(4) 0.090(3) Uani 1 1 d . . .
H14A H 0.0974 0.0701 0.1071 0.136 Uiso 1 1 calc R . .
H14B H 0.1224 0.0853 0.0292 0.136 Uiso 1 1 calc R . .
H14C H 0.2099 0.1062 0.1061 0.136 Uiso 1 1 calc R . .
C15 C 0.7994(5) 0.33334(17) 0.3354(3) 0.0457(13) Uani 1 1 d . . .
H15A H 0.8137 0.3458 0.3858 0.069 Uiso 1 1 calc R . .
H15B H 0.7289 0.3108 0.3269 0.069 Uiso 1 1 calc R . .
H15C H 0.7731 0.3573 0.2984 0.069 Uiso 1 1 calc R . .
C16 C 1.0376(5) 0.34436(15) 0.3530(3) 0.0453(13) Uani 1 1 d . . .
H16A H 1.0213 0.3706 0.3203 0.068 Uiso 1 1 calc R . .
H16B H 1.1204 0.3299 0.3503 0.068 Uiso 1 1 calc R . .
H16C H 1.0451 0.3536 0.4047 0.068 Uiso 1 1 calc R . .
C17 C 0.6638(5) 0.17373(18) 0.1012(3) 0.0573(16) Uani 1 1 d . . .
H17A H 0.6177 0.1790 0.1400 0.086 Uiso 1 1 calc R . .
H17B H 0.6647 0.1417 0.0908 0.086 Uiso 1 1 calc R . .
H17C H 0.6175 0.1895 0.0553 0.086 Uiso 1 1 calc R . .
C18 C 0.9276(6) 0.1905(2) 0.0567(3) 0.0586(16) Uani 1 1 d . . .
H18A H 0.8786 0.2081 0.0136 0.088 Uiso 1 1 calc R . .
H18B H 0.9297 0.1591 0.0420 0.088 Uiso 1 1 calc R . .
H18C H 1.0186 0.2018 0.0743 0.088 Uiso 1 1 calc R . .
C19 C 0.9331(5) 0.15541(14) 0.2131(3) 0.0395(11) Uani 1 1 d . . .
H19A H 1.0261 0.1648 0.2318 0.059 Uiso 1 1 calc R . .
H19B H 0.9296 0.1250 0.1934 0.059 Uiso 1 1 calc R . .
H19C H 0.8903 0.1563 0.2541 0.059 Uiso 1 1 calc R . .
C20 C 0.8445(5) 0.34977(15) 0.1368(3) 0.0496(14) Uani 1 1 d . . .
H20A H 0.8715 0.3562 0.1906 0.074 Uiso 1 1 calc R . .
H20B H 0.7856 0.3735 0.1106 0.074 Uiso 1 1 calc R . .
H20C H 0.9234 0.3482 0.1179 0.074 Uiso 1 1 calc R . .
C21 C 0.5892(5) 0.29914(19) 0.1466(3) 0.0468(13) Uani 1 1 d . . .
H21A H 0.5504 0.2694 0.1469 0.070 Uiso 1 1 calc R . .
H21B H 0.5277 0.3180 0.1100 0.070 Uiso 1 1 calc R . .
H21C H 0.6055 0.3125 0.1964 0.070 Uiso 1 1 calc R . .
C22 C 0.7089(6) 0.2849(2) 0.0146(3) 0.0524(14) Uani 1 1 d . . .
H22A H 0.7905 0.2844 -0.0021 0.079 Uiso 1 1 calc R . .
H22B H 0.6514 0.3092 -0.0108 0.079 Uiso 1 1 calc R . .
H22C H 0.6623 0.2564 0.0023 0.079 Uiso 1 1 calc R . .
C23 C 1.0654(5) 0.1957(2) 0.4523(3) 0.0545(15) Uani 1 1 d . . .
H23A H 0.9986 0.2192 0.4489 0.082 Uiso 1 1 calc R . .
H23B H 1.1003 0.1867 0.5047 0.082 Uiso 1 1 calc R . .
H23C H 1.0244 0.1699 0.4224 0.082 Uiso 1 1 calc R . .
C24 C 1.2867(5) 0.26367(18) 0.4835(3) 0.0490(13) Uani 1 1 d . . .
H24A H 1.3669 0.2745 0.4712 0.074 Uiso 1 1 calc R . .
H24B H 1.3104 0.2518 0.5346 0.074 Uiso 1 1 calc R . .
H24C H 1.2237 0.2884 0.4798 0.074 Uiso 1 1 calc R . .
C25 C 1.3309(5) 0.17079(17) 0.4204(3) 0.0482(14) Uani 1 1 d . . .
H25A H 1.2868 0.1457 0.3899 0.072 Uiso 1 1 calc R . .
H25B H 1.3651 0.1611 0.4725 0.072 Uiso 1 1 calc R . .
H25C H 1.4047 0.1813 0.4016 0.072 Uiso 1 1 calc R . .
C26 C 1.1778(5) 0.29040(16) 0.1891(3) 0.0400(11) Uani 1 1 d . . .
H26A H 1.1004 0.2766 0.1544 0.060 Uiso 1 1 calc R . .
H26B H 1.2436 0.2982 0.1622 0.060 Uiso 1 1 calc R . .
H26C H 1.1500 0.3175 0.2105 0.060 Uiso 1 1 calc R . .
C27 C 1.3018(5) 0.19737(17) 0.2217(3) 0.0468(13) Uani 1 1 d . . .
H27A H 1.3409 0.1754 0.2606 0.070 Uiso 1 1 calc R . .
H27B H 1.3667 0.2052 0.1942 0.070 Uiso 1 1 calc R . .
H27C H 1.2224 0.1846 0.1871 0.070 Uiso 1 1 calc R . .
C28 C 1.4141(5) 0.27664(18) 0.3257(3) 0.0453(12) Uani 1 1 d . . .
H28A H 1.3922 0.3034 0.3503 0.068 Uiso 1 1 calc R . .
H28B H 1.4703 0.2849 0.2931 0.068 Uiso 1 1 calc R . .
H28C H 1.4618 0.2554 0.3636 0.068 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
N1 Zr1 N2 107.70(14) . . ?
N1 Zr1 N3 100.84(14) . . ?
N2 Zr1 N3 114.26(13) . . ?
N1 Zr1 Cl1 100.63(11) . . ?
N2 Zr1 Cl1 101.55(10) . . ?
N3 Zr1 Cl1 129.57(10) . . ?
N1 Zr1 Si2 139.06(11) . . ?
N2 Zr1 Si2 31.61(9) . . ?
N3 Zr1 Si2 103.11(10) . . ?
Cl1 Zr1 Si2 89.02(4) . . ?
N1 Zr1 Si4 96.58(11) . . ?
N2 Zr1 Si4 140.83(10) . . ?
N3 Zr1 Si4 28.82(10) . . ?
Cl1 Zr1 Si4 103.62(5) . . ?
Si2 Zr1 Si4 119.85(4) . . ?
N4 Zr2 N5 108.08(14) . . ?
N4 Zr2 N6 100.59(14) . . ?
N5 Zr2 N6 115.01(13) . . ?
N4 Zr2 Cl2 100.79(11) . . ?
N5 Zr2 Cl2 99.92(10) . . ?
N6 Zr2 Cl2 130.25(10) . . ?
N4 Zr2 Si7 139.48(11) . . ?
N5 Zr2 Si7 31.57(9) . . ?
N6 Zr2 Si7 103.01(10) . . ?
Cl2 Zr2 Si7 88.40(4) . . ?
N4 Zr2 Si5 96.78(10) . . ?
N5 Zr2 Si5 141.10(10) . . ?
N6 Zr2 Si5 28.70(10) . . ?
Cl2 Zr2 Si5 104.31(4) . . ?
Si7 Zr2 Si5 119.23(4) . . ?
N2 Si1 C4 111.95(19) . . ?
N2 Si1 C5 112.5(2) . . ?
C4 Si1 C5 105.2(2) . . ?
N2 Si1 C3 109.9(2) . . ?
C4 Si1 C3 109.1(2) . . ?
C5 Si1 C3 107.9(2) . . ?
N2 Si2 C8 113.0(2) . . ?
N2 Si2 C6 112.3(2) . . ?
C8 Si2 C6 109.7(2) . . ?
N2 Si2 C7 108.22(19) . . ?
C8 Si2 C7 106.7(2) . . ?
C6 Si2 C7 106.5(2) . . ?
N2 Si2 Zr1 38.10(11) . . ?
C8 Si2 Zr1 129.55(17) . . ?
C6 Si2 Zr1 119.49(19) . . ?
C7 Si2 Zr1 70.42(14) . . ?
N3 Si3 C9 111.3(2) . . ?
N3 Si3 C11 111.9(2) . . ?
C9 Si3 C11 107.0(2) . . ?
N3 Si3 C10 111.8(2) . . ?
C9 Si3 C10 106.2(2) . . ?
C11 Si3 C10 108.2(3) . . ?
N3 Si4 C13 114.1(3) . . ?
N3 Si4 C12 108.8(2) . . ?
C13 Si4 C12 105.1(4) . . ?
N3 Si4 C14 112.2(3) . . ?
C13 Si4 C14 107.8(3) . . ?
C12 Si4 C14 108.5(4) . . ?
N3 Si4 Zr1 34.90(12) . . ?
C13 Si4 Zr1 115.3(2) . . ?
C12 Si4 Zr1 75.3(2) . . ?
C14 Si4 Zr1 134.2(2) . . ?
N6 Si5 C25 112.1(2) . . ?
N6 Si5 C24 113.0(2) . . ?
C25 Si5 C24 109.5(2) . . ?
N6 Si5 C23 109.3(2) . . ?
C25 Si5 C23 107.8(3) . . ?
C24 Si5 C23 104.8(3) . . ?
N6 Si5 Zr2 35.09(12) . . ?
C25 Si5 Zr2 133.65(17) . . ?
C24 Si5 Zr2 114.18(17) . . ?
C23 Si5 Zr2 75.53(17) . . ?
N6 Si6 C26 111.33(19) . . ?
N6 Si6 C27 112.0(2) . . ?
C26 Si6 C27 107.4(2) . . ?
N6 Si6 C28 111.4(2) . . ?
C26 Si6 C28 106.6(2) . . ?
C27 Si6 C28 107.8(2) . . ?
N5 Si7 C18 112.4(2) . . ?
N5 Si7 C17 112.3(2) . . ?
C18 Si7 C17 110.0(3) . . ?
N5 Si7 C19 108.45(19) . . ?
C18 Si7 C19 107.0(2) . . ?
C17 Si7 C19 106.4(2) . . ?
N5 Si7 Zr2 38.02(11) . . ?
C18 Si7 Zr2 128.8(2) . . ?
C17 Si7 Zr2 119.8(2) . . ?
C19 Si7 Zr2 70.70(15) . . ?
N5 Si8 C20 111.8(2) . . ?
N5 Si8 C22 113.2(2) . . ?
C20 Si8 C22 105.5(3) . . ?
N5 Si8 C21 109.7(2) . . ?
C20 Si8 C21 109.7(3) . . ?
C22 Si8 C21 106.8(2) . . ?
C2 N1 C1 111.0(4) . . ?
C2 N1 Zr1 127.5(3) . . ?
C1 N1 Zr1 121.5(3) . . ?
Si2 N2 Si1 120.3(2) . . ?
Si2 N2 Zr1 110.29(17) . . ?
Si1 N2 Zr1 126.94(19) . . ?
Si4 N3 Si3 118.41(19) . . ?
Si4 N3 Zr1 116.27(19) . . ?
Si3 N3 Zr1 125.17(18) . . ?
C15 N4 C16 109.9(4) . . ?
C15 N4 Zr2 123.4(3) . . ?
C16 N4 Zr2 126.8(3) . . ?
Si7 N5 Si8 120.9(2) . . ?
Si7 N5 Zr2 110.42(16) . . ?
Si8 N5 Zr2 125.99(19) . . ?
Si5 N6 Si6 119.01(19) . . ?
Si5 N6 Zr2 116.21(19) . . ?
Si6 N6 Zr2 124.65(18) . . ?
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
Zr1 N1 2.024(3) . ?
Zr1 N2 2.056(3) . ?
Zr1 N3 2.068(3) . ?
Zr1 Cl1 2.4321(14) . ?
Zr1 Si2 3.1254(14) . ?
Zr1 Si4 3.2413(15) . ?
Zr2 N4 2.005(4) . ?
Zr2 N5 2.053(3) . ?
Zr2 N6 2.080(3) . ?
Zr2 Cl2 2.4254(13) . ?
Zr2 Si7 3.1237(15) . ?
Zr2 Si5 3.2462(14) . ?
Si1 N2 1.752(3) . ?
Si1 C4 1.853(5) . ?
Si1 C5 1.870(5) . ?
Si1 C3 1.877(5) . ?
Si2 N2 1.747(3) . ?
Si2 C8 1.862(5) . ?
Si2 C6 1.866(5) . ?
Si2 C7 1.880(4) . ?
Si3 N3 1.756(4) . ?
Si3 C9 1.851(4) . ?
Si3 C11 1.864(5) . ?
Si3 C10 1.873(5) . ?
Si4 N3 1.743(4) . ?
Si4 C13 1.839(6) . ?
Si4 C12 1.865(7) . ?
Si4 C14 1.876(7) . ?
Si5 N6 1.738(4) . ?
Si5 C25 1.859(5) . ?
Si5 C24 1.861(5) . ?
Si5 C23 1.871(5) . ?
Si6 N6 1.752(4) . ?
Si6 C26 1.857(5) . ?
Si6 C27 1.869(5) . ?
Si6 C28 1.874(5) . ?
Si7 N5 1.745(4) . ?
Si7 C18 1.860(6) . ?
Si7 C17 1.869(5) . ?
Si7 C19 1.882(4) . ?
Si8 N5 1.749(3) . ?
Si8 C20 1.864(5) . ?
Si8 C22 1.868(5) . ?
Si8 C21 1.867(5) . ?
N1 C2 1.450(5) . ?
N1 C1 1.460(6) . ?
N4 C15 1.462(6) . ?
N4 C16 1.463(6) . ?
