#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:35:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179797 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009387.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_7009387
loop_
_publ_author_name
'Dahlmann, Marc'
'Schottek, Jörg'
'Fröhlich, Roland'
'Kunz, Doris'
'Nissinen, Maija'
'Erker, Gerhard'
'Fink, Gerhard'
'Kleinschmidt, Ralph'
_publ_section_title
;
 Structural characterization of M(s-cis-η4-C4H6)(Me4C5SiMe2NR)
 (M = Ti or Zr, R = CMe3 or CHCMe(1-C10H7))
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1881
_journal_paper_doi               10.1039/b000570n
_journal_year                    2000
_chemical_formula_sum            'C19 H33 N Si Zr'
_chemical_formula_weight         394.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   10.338(2)
_cell_length_b                   12.819(2)
_cell_length_c                   15.032(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      8.47
_cell_volume                     1992.1(8)
_computing_cell_refinement       'Express (Nonius B.V., 1994)'
_computing_data_collection       'Express (Nonius B.V., 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4218
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   'empirical via \y scan data'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+2.3981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                1300
_reflns_number_total             2112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000570n.txt
_cod_data_source_block           erk_672
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7009387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.05756(6) 0.7500 0.43864(4) 0.03119(19) Uani 1 2 d S . .
Si Si 0.32754(17) 0.7500 0.51927(12) 0.0359(4) Uani 1 2 d S . .
N N 0.1688(5) 0.7500 0.5558(3) 0.0376(12) Uani 1 2 d S . .
C2 C -0.1637(5) 0.8027(4) 0.4783(4) 0.0593(15) Uani 1 1 d . . .
H2 H -0.2057 0.8361 0.5259 0.071 Uiso 1 1 d R . .
C1 C -0.1056(5) 0.8680(5) 0.4125(5) 0.083(2) Uani 1 1 d . . .
H1A H -0.0625 0.8380 0.3637 0.100 Uiso 1 1 d R . .
H1B H -0.1104 0.9410 0.4179 0.100 Uiso 1 1 d R . .
C11 C 0.2829(6) 0.7500 0.3986(4) 0.0285(13) Uani 1 2 d S . .
C12 C 0.2302(4) 0.6607(3) 0.3544(3) 0.0325(10) Uani 1 1 d . . .
C121 C 0.2576(5) 0.5475(4) 0.3750(3) 0.0461(12) Uani 1 1 d . . .
H12A H 0.2330 0.5326 0.4360 0.069 Uiso 1 1 d R . .
H12B H 0.3492 0.5338 0.3673 0.069 Uiso 1 1 d R . .
H12C H 0.2083 0.5034 0.3350 0.069 Uiso 1 1 d R . .
C13 C 0.1472(4) 0.6953(4) 0.2861(3) 0.0362(10) Uani 1 1 d . . .
C131 C 0.0790(5) 0.6270(5) 0.2192(3) 0.0552(15) Uani 1 1 d . . .
H13A H 0.0562 0.5612 0.2469 0.083 Uiso 1 1 d R . .
H13B H 0.1359 0.6141 0.1691 0.083 Uiso 1 1 d R . .
H13C H 0.0012 0.6617 0.1987 0.083 Uiso 1 1 d R . .
C21 C 0.4295(6) 0.6348(5) 0.5504(3) 0.0674(16) Uani 1 1 d . . .
H21A H 0.4629 0.6442 0.6102 0.101 Uiso 1 1 d R . .
H21B H 0.5010 0.6285 0.5090 0.101 Uiso 1 1 d R . .
H21C H 0.3773 0.5719 0.5482 0.101 Uiso 1 1 d R . .
C31 C 0.1313(6) 0.7500 0.6521(5) 0.0515(19) Uani 1 2 d SD . .
C32 C 0.0865(10) 0.6464(7) 0.6851(7) 0.076(3) Uani 0.50 1 d PDU . .
H32A H 0.1566 0.5964 0.6807 0.114 Uiso 0.50 1 d PR . .
H32B H 0.0141 0.6228 0.6493 0.114 Uiso 0.50 1 d PR . .
H32C H 0.0595 0.6526 0.7466 0.114 Uiso 0.50 1 d PR . .
C33 C 0.2401(10) 0.7896(6) 0.7108(6) 0.076(3) Uani 0.50 1 d PDU . .
H33A H 0.2090 0.7971 0.7713 0.114 Uiso 0.50 1 d PR . .
H33B H 0.2697 0.8567 0.6890 0.114 Uiso 0.50 1 d PR . .
H33C H 0.3111 0.7402 0.7095 0.114 Uiso 0.50 1 d PR . .
C34 C 0.0211(9) 0.8282(7) 0.6611(8) 0.076(3) Uani 0.50 1 d PDU . .
H34A H 0.0483 0.8952 0.6376 0.114 Uiso 0.50 1 d PR . .
H34B H -0.0017 0.8358 0.7234 0.114 Uiso 0.50 1 d PR . .
H34C H -0.0534 0.8034 0.6281 0.114 Uiso 0.50 1 d PR . .
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'
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
N Zr C1 123.0(2) . 7_575 ?
N Zr C1 123.0(2) . . ?
C1 Zr C1 82.3(4) 7_575 . ?
N Zr C11 71.3(2) . . ?
C1 Zr C11 131.86(16) 7_575 . ?
C1 Zr C11 131.86(16) . . ?
N Zr C2 107.77(19) . 7_575 ?
C1 Zr C2 34.75(18) 7_575 7_575 ?
C1 Zr C2 62.6(2) . 7_575 ?
C11 Zr C2 164.04(13) . 7_575 ?
N Zr C2 107.77(19) . . ?
C1 Zr C2 62.6(2) 7_575 . ?
C1 Zr C2 34.75(18) . . ?
C11 Zr C2 164.04(13) . . ?
C2 Zr C2 31.9(3) 7_575 . ?
N Zr C12 91.98(15) . 7_575 ?
C1 Zr C12 138.3(2) 7_575 7_575 ?
C1 Zr C12 97.89(18) . 7_575 ?
C11 Zr C12 34.12(12) . 7_575 ?
C2 Zr C12 157.54(17) 7_575 7_575 ?
C2 Zr C12 132.01(16) . 7_575 ?
N Zr C12 91.98(15) . . ?
C1 Zr C12 97.89(18) 7_575 . ?
C1 Zr C12 138.3(2) . . ?
C11 Zr C12 34.12(12) . . ?
C2 Zr C12 132.01(16) 7_575 . ?
C2 Zr C12 157.54(17) . . ?
C12 Zr C12 55.2(2) 7_575 . ?
N Zr C13 123.37(16) . . ?
C1 Zr C13 86.13(18) 7_575 . ?
C1 Zr C13 106.9(2) . . ?
C11 Zr C13 55.10(17) . . ?
C2 Zr C13 118.48(16) 7_575 . ?
C2 Zr C13 128.82(17) . . ?
C12 Zr C13 53.72(14) 7_575 . ?
C12 Zr C13 32.39(13) . . ?
N Zr C13 123.37(16) . 7_575 ?
C1 Zr C13 106.9(2) 7_575 7_575 ?
C1 Zr C13 86.13(18) . 7_575 ?
C11 Zr C13 55.10(17) . 7_575 ?
C2 Zr C13 128.82(17) 7_575 7_575 ?
C2 Zr C13 118.48(16) . 7_575 ?
C12 Zr C13 32.39(13) 7_575 7_575 ?
C12 Zr C13 53.72(14) . 7_575 ?
C13 Zr C13 31.6(2) . 7_575 ?
N Zr Si 33.40(14) . . ?
C1 Zr Si 137.80(19) 7_575 . ?
C1 Zr Si 137.80(19) . . ?
C11 Zr Si 37.95(15) . . ?
C2 Zr Si 139.17(15) 7_575 . ?
C2 Zr Si 139.17(15) . . ?
C12 Zr Si 62.71(10) 7_575 . ?
C12 Zr Si 62.71(10) . . ?
C13 Zr Si 91.41(10) . . ?
C13 Zr Si 91.41(10) 7_575 . ?
N Si C11 94.2(3) . . ?
N Si C21 117.0(2) . 7_575 ?
C11 Si C21 112.39(19) . 7_575 ?
N Si C21 117.0(2) . . ?
C11 Si C21 112.39(19) . . ?
C21 Si C21 104.0(4) 7_575 . ?
N Si Zr 41.98(17) . . ?
C11 Si Zr 52.26(18) . . ?
C21 Si Zr 128.0(2) 7_575 . ?
C21 Si Zr 128.0(2) . . ?
C31 N Si 123.5(4) . . ?
C31 N Zr 131.9(4) . . ?
Si N Zr 104.6(2) . . ?
C2 C2 C1 125.9(4) 7_575 . ?
C2 C2 Zr 74.04(13) 7_575 . ?
C1 C2 Zr 66.5(3) . . ?
C2 C1 Zr 78.7(3) . . ?
C12 C11 C12 106.1(5) . 7_575 ?
C12 C11 Si 123.0(3) . . ?
C12 C11 Si 123.0(3) 7_575 . ?
C12 C11 Zr 75.4(3) . . ?
C12 C11 Zr 75.4(3) 7_575 . ?
Si C11 Zr 89.8(2) . . ?
C13 C12 C11 108.6(4) . . ?
C13 C12 C121 124.5(4) . . ?
C11 C12 C121 126.9(4) . . ?
C13 C12 Zr 77.7(2) . . ?
C11 C12 Zr 70.5(3) . . ?
C121 C12 Zr 118.4(3) . . ?
C13 C13 C12 108.4(3) 7_575 . ?
C13 C13 C131 125.5(3) 7_575 . ?
C12 C13 C131 125.9(4) . . ?
C13 C13 Zr 74.18(10) 7_575 . ?
C12 C13 Zr 69.9(2) . . ?
C131 C13 Zr 125.8(3) . . ?
C32 C31 C32 125.9(10) 7_575 . ?
C32 C31 N 113.6(5) 7_575 . ?
C32 C31 N 113.6(5) . . ?
C32 C31 C33 74.9(6) 7_575 . ?
C32 C31 C33 109.6(4) . . ?
N C31 C33 111.7(6) . . ?
C32 C31 C33 109.6(4) 7_575 7_575 ?
C32 C31 C33 74.9(5) . 7_575 ?
N C31 C33 111.7(6) . 7_575 ?
C33 C31 C33 39.1(6) . 7_575 ?
C32 C31 C34 108.9(4) 7_575 7_575 ?
C32 C31 C34 32.0(6) . 7_575 ?
N C31 C34 106.2(6) . 7_575 ?
C33 C31 C34 136.3(7) . 7_575 ?
C33 C31 C34 106.4(4) 7_575 7_575 ?
C32 C31 C34 32.0(6) 7_575 . ?
C32 C31 C34 108.9(4) . . ?
N C31 C34 106.2(6) . . ?
C33 C31 C34 106.4(4) . . ?
C33 C31 C34 136.3(7) 7_575 . ?
C34 C31 C34 82.3(8) 7_575 . ?
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
Zr N 2.103(5) . ?
Zr C1 2.300(5) 7_575 ?
Zr C1 2.300(5) . ?
Zr C11 2.406(6) . ?
Zr C2 2.459(5) 7_575 ?
Zr C2 2.459(5) . ?
Zr C12 2.469(4) 7_575 ?
Zr C12 2.469(4) . ?
Zr C13 2.570(4) . ?
Zr C13 2.570(4) 7_575 ?
Zr Si 3.0429(19) . ?
Si N 1.731(5) . ?
Si C11 1.871(7) . ?
Si C21 1.874(5) 7_575 ?
Si C21 1.874(5) . ?
N C31 1.499(8) . ?
C2 C2 1.352(11) 7_575 ?
C2 C1 1.429(7) . ?
C11 C12 1.432(5) . ?
C11 C12 1.432(5) 7_575 ?
C12 C13 1.409(6) . ?
C12 C121 1.511(6) . ?
C13 C13 1.401(9) 7_575 ?
C13 C131 1.508(6) . ?
C31 C32 1.491(7) 7_575 ?
C31 C32 1.491(7) . ?
C31 C33 1.516(7) . ?
C31 C33 1.516(7) 7_575 ?
C31 C34 1.524(7) 7_575 ?
C31 C34 1.524(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Zr Si N -78.4(2) 7_575 . . . ?
C1 Zr Si N 78.4(2) . . . . ?
C11 Zr Si N 180.000(1) . . . . ?
C2 Zr Si N -24.9(2) 7_575 . . . ?
C2 Zr Si N 24.9(2) . . . . ?
C12 Zr Si N 148.57(11) 7_575 . . . ?
C12 Zr Si N -148.57(11) . . . . ?
C13 Zr Si N -164.18(10) . . . . ?
C13 Zr Si N 164.18(10) 7_575 . . . ?
N Zr Si C11 180.0 . . . . ?
C1 Zr Si C11 101.6(2) 7_575 . . . ?
C1 Zr Si C11 -101.6(2) . . . . ?
C2 Zr Si C11 155.1(2) 7_575 . . . ?
C2 Zr Si C11 -155.1(2) . . . . ?
C12 Zr Si C11 -31.43(11) 7_575 . . . ?
C12 Zr Si C11 31.43(11) . . . . ?
C13 Zr Si C11 15.82(10) . . . . ?
C13 Zr Si C11 -15.82(10) 7_575 . . . ?
N Zr Si C21 -89.6(2) . . . 7_575 ?
C1 Zr Si C21 -168.0(3) 7_575 . . 7_575 ?
C1 Zr Si C21 -11.2(3) . . . 7_575 ?
C11 Zr Si C21 90.4(2) . . . 7_575 ?
C2 Zr Si C21 -114.5(3) 7_575 . . 7_575 ?
C2 Zr Si C21 -64.7(3) . . . 7_575 ?
C12 Zr Si C21 59.0(3) 7_575 . . 7_575 ?
C12 Zr Si C21 121.8(3) . . . 7_575 ?
C13 Zr Si C21 106.2(3) . . . 7_575 ?
C13 Zr Si C21 74.6(2) 7_575 . . 7_575 ?
N Zr Si C21 89.6(2) . . . . ?
C1 Zr Si C21 11.2(3) 7_575 . . . ?
C1 Zr Si C21 168.0(3) . . . . ?
C11 Zr Si C21 -90.4(2) . . . . ?
C2 Zr Si C21 64.7(3) 7_575 . . . ?
C2 Zr Si C21 114.5(3) . . . . ?
C12 Zr Si C21 -121.8(3) 7_575 . . . ?
C12 Zr Si C21 -59.0(2) . . . . ?
C13 Zr Si C21 -74.6(2) . . . . ?
C13 Zr Si C21 -106.2(3) 7_575 . . . ?
C11 Si N C31 180.000(1) . . . . ?
C21 Si N C31 -62.2(2) 7_575 . . . ?
C21 Si N C31 62.2(2) . . . . ?
Zr Si N C31 180.000(2) . . . . ?
C11 Si N Zr 0.0 . . . . ?
C21 Si N Zr 117.8(2) 7_575 . . . ?
C21 Si N Zr -117.8(2) . . . . ?
C1 Zr N C31 -51.65(19) 7_575 . . . ?
C1 Zr N C31 51.65(19) . . . . ?
C11 Zr N C31 180.000(2) . . . . ?
C2 Zr N C31 -16.78(14) 7_575 . . . ?
C2 Zr N C31 16.78(14) . . . . ?
C12 Zr N C31 152.37(10) 7_575 . . . ?
C12 Zr N C31 -152.37(10) . . . . ?
C13 Zr N C31 -160.95(13) . . . . ?
C13 Zr N C31 160.95(13) 7_575 . . . ?
Si Zr N C31 180.000(2) . . . . ?
C1 Zr N Si 128.35(19) 7_575 . . . ?
C1 Zr N Si -128.35(19) . . . . ?
C11 Zr N Si 0.0 . . . . ?
C2 Zr N Si 163.22(14) 7_575 . . . ?
C2 Zr N Si -163.22(14) . . . . ?
C12 Zr N Si -27.63(10) 7_575 . . . ?
C12 Zr N Si 27.63(10) . . . . ?
C13 Zr N Si 19.05(13) . . . . ?
C13 Zr N Si -19.05(13) 7_575 . . . ?
N Zr C2 C2 -95.26(7) . . . 7_575 ?
C1 Zr C2 C2 23.3(2) 7_575 . . 7_575 ?
C1 Zr C2 C2 142.0(4) . . . 7_575 ?
C11 Zr C2 C2 -179.5(7) . . . 7_575 ?
C12 Zr C2 C2 155.0(2) 7_575 . . 7_575 ?
C12 Zr C2 C2 55.3(4) . . . 7_575 ?
C13 Zr C2 C2 82.31(17) . . . 7_575 ?
C13 Zr C2 C2 118.54(15) 7_575 . . 7_575 ?
Si Zr C2 C2 -109.33(17) . . . 7_575 ?
N Zr C2 C1 122.7(4) . . . . ?
C1 Zr C2 C1 -118.8(6) 7_575 . . . ?
C11 Zr C2 C1 38.5(9) . . . . ?
C2 Zr C2 C1 -142.0(4) 7_575 . . . ?
C12 Zr C2 C1 13.0(5) 7_575 . . . ?
C12 Zr C2 C1 -86.8(6) . . . . ?
C13 Zr C2 C1 -59.7(5) . . . . ?
C13 Zr C2 C1 -23.5(5) 7_575 . . . ?
Si Zr C2 C1 108.6(4) . . . . ?
C2 C2 C1 Zr -46.9(3) 7_575 . . . ?
N Zr C1 C2 -72.8(4) . . . . ?
C1 Zr C1 C2 51.7(5) 7_575 . . . ?
C11 Zr C1 C2 -166.7(3) . . . . ?
C2 Zr C1 C2 21.5(3) 7_575 . . . ?
C12 Zr C1 C2 -170.3(4) 7_575 . . . ?
C12 Zr C1 C2 145.0(3) . . . . ?
C13 Zr C1 C2 135.3(4) . . . . ?
C13 Zr C1 C2 159.4(4) 7_575 . . . ?
Si Zr C1 C2 -112.7(4) . . . . ?
N Si C11 C12 -72.3(4) . . . . ?
C21 Si C11 C12 166.2(4) 7_575 . . . ?
C21 Si C11 C12 49.2(5) . . . . ?
Zr Si C11 C12 -72.3(4) . . . . ?
N Si C11 C12 72.3(4) . . . 7_575 ?
C21 Si C11 C12 -49.2(5) 7_575 . . 7_575 ?
C21 Si C11 C12 -166.2(4) . . . 7_575 ?
Zr Si C11 C12 72.3(4) . . . 7_575 ?
N Si C11 Zr 0.0 . . . . ?
C21 Si C11 Zr -121.5(2) 7_575 . . . ?
C21 Si C11 Zr 121.5(2) . . . . ?
N Zr C11 C12 124.3(2) . . . . ?
C1 Zr C11 C12 6.3(4) 7_575 . . . ?
C1 Zr C11 C12 -117.8(3) . . . . ?
C2 Zr C11 C12 34.8(9) 7_575 . . . ?
C2 Zr C11 C12 -146.2(6) . . . . ?
C12 Zr C11 C12 -111.4(5) 7_575 . . . ?
C13 Zr C11 C12 -36.3(3) . . . . ?
C13 Zr C11 C12 -75.1(3) 7_575 . . . ?
Si Zr C11 C12 124.3(2) . . . . ?
N Zr C11 C12 -124.3(2) . . . 7_575 ?
C1 Zr C11 C12 117.8(3) 7_575 . . 7_575 ?
C1 Zr C11 C12 -6.3(4) . . . 7_575 ?
C2 Zr C11 C12 146.2(6) 7_575 . . 7_575 ?
C2 Zr C11 C12 -34.8(9) . . . 7_575 ?
C12 Zr C11 C12 111.4(5) . . . 7_575 ?
C13 Zr C11 C12 75.1(3) . . . 7_575 ?
C13 Zr C11 C12 36.3(3) 7_575 . . 7_575 ?
Si Zr C11 C12 -124.3(2) . . . 7_575 ?
N Zr C11 Si 0.0 . . . . ?
C1 Zr C11 Si -117.9(3) 7_575 . . . ?
C1 Zr C11 Si 117.9(3) . . . . ?
C2 Zr C11 Si -89.5(7) 7_575 . . . ?
C2 Zr C11 Si 89.5(7) . . . . ?
C12 Zr C11 Si 124.3(2) 7_575 . . . ?
C12 Zr C11 Si -124.3(2) . . . . ?
C13 Zr C11 Si -160.59(13) . . . . ?
C13 Zr C11 Si 160.59(13) 7_575 . . . ?
C12 C11 C12 C13 -0.5(6) 7_575 . . . ?
Si C11 C12 C13 149.1(4) . . . . ?
Zr C11 C12 C13 69.1(3) . . . . ?
C12 C11 C12 C121 178.9(3) 7_575 . . . ?
Si C11 C12 C121 -31.5(7) . . . . ?
Zr C11 C12 C121 -111.4(5) . . . . ?
C12 C11 C12 Zr -69.7(4) 7_575 . . . ?
Si C11 C12 Zr 80.0(4) . . . . ?
N Zr C12 C13 -166.6(3) . . . . ?
C1 Zr C12 C13 69.8(3) 7_575 . . . ?
C1 Zr C12 C13 -17.5(4) . . . . ?
C11 Zr C12 C13 -115.0(4) . . . . ?
C2 Zr C12 C13 77.2(3) 7_575 . . . ?
C2 Zr C12 C13 41.4(5) . . . . ?
C12 Zr C12 C13 -75.5(3) 7_575 . . . ?
C13 Zr C12 C13 -35.5(3) 7_575 . . . ?
Si Zr C12 C13 -149.9(3) . . . . ?
N Zr C12 C11 -51.6(3) . . . . ?
C1 Zr C12 C11 -175.2(3) 7_575 . . . ?
C1 Zr C12 C11 97.5(4) . . . . ?
C2 Zr C12 C11 -167.8(3) 7_575 . . . ?
C2 Zr C12 C11 156.4(4) . . . . ?
C12 Zr C12 C11 39.5(3) 7_575 . . . ?
C13 Zr C12 C11 115.0(4) . . . . ?
C13 Zr C12 C11 79.5(3) 7_575 . . . ?
Si Zr C12 C11 -34.9(2) . . . . ?
N Zr C12 C121 70.7(3) . . . . ?
C1 Zr C12 C121 -53.0(4) 7_575 . . . ?
C1 Zr C12 C121 -140.2(4) . . . . ?
C11 Zr C12 C121 122.2(4) . . . . ?
C2 Zr C12 C121 -45.6(4) 7_575 . . . ?
C2 Zr C12 C121 -81.4(5) . . . . ?
C12 Zr C12 C121 161.7(3) 7_575 . . . ?
C13 Zr C12 C121 -122.8(5) . . . . ?
C13 Zr C12 C121 -158.2(4) 7_575 . . . ?
Si Zr C12 C121 87.4(3) . . . . ?
C11 C12 C13 C13 0.3(4) . . . 7_575 ?
C121 C12 C13 C13 -179.1(3) . . . 7_575 ?
Zr C12 C13 C13 64.68(11) . . . 7_575 ?
C11 C12 C13 C131 175.4(4) . . . . ?
C121 C12 C13 C131 -4.0(7) . . . . ?
Zr C12 C13 C131 -120.2(4) . . . . ?
C11 C12 C13 Zr -64.4(3) . . . . ?
C121 C12 C13 Zr 116.2(4) . . . . ?
N Zr C13 C13 -100.75(9) . . . 7_575 ?
C1 Zr C13 C13 131.8(2) 7_575 . . 7_575 ?
C1 Zr C13 C13 51.05(18) . . . 7_575 ?
C11 Zr C13 C13 -78.60(10) . . . 7_575 ?
C2 Zr C13 C13 118.61(17) 7_575 . . 7_575 ?
C2 Zr C13 C13 82.02(19) . . . 7_575 ?
C12 Zr C13 C13 -36.34(15) 7_575 . . 7_575 ?
C12 Zr C13 C13 -116.9(2) . . . 7_575 ?
Si Zr C13 C13 -90.40(3) . . . 7_575 ?
N Zr C13 C12 16.2(3) . . . . ?
C1 Zr C13 C12 -111.3(3) 7_575 . . . ?
C1 Zr C13 C12 168.0(3) . . . . ?
C11 Zr C13 C12 38.3(2) . . . . ?
C2 Zr C13 C12 -124.5(3) 7_575 . . . ?
C2 Zr C13 C12 -161.1(3) . . . . ?
C12 Zr C13 C12 80.6(3) 7_575 . . . ?
C13 Zr C13 C12 116.9(2) 7_575 . . . ?
Si Zr C13 C12 26.5(2) . . . . ?
N Zr C13 C131 136.6(4) . . . . ?
C1 Zr C13 C131 9.1(4) 7_575 . . . ?
C1 Zr C13 C131 -71.6(4) . . . . ?
C11 Zr C13 C131 158.7(5) . . . . ?
C2 Zr C13 C131 -4.1(5) 7_575 . . . ?
C2 Zr C13 C131 -40.7(5) . . . . ?
C12 Zr C13 C131 -159.0(5) 7_575 . . . ?
C12 Zr C13 C131 120.4(5) . . . . ?
C13 Zr C13 C131 -122.7(4) 7_575 . . . ?
Si Zr C13 C131 146.9(4) . . . . ?
Si N C31 C32 103.6(4) . . . 7_575 ?
Zr N C31 C32 -76.4(4) . . . 7_575 ?
Si N C31 C32 -103.6(4) . . . . ?
Zr N C31 C32 76.4(4) . . . . ?
Si N C31 C33 21.1(3) . . . . ?
Zr N C31 C33 -158.9(3) . . . . ?
Si N C31 C33 -21.1(3) . . . 7_575 ?
Zr N C31 C33 158.9(3) . . . 7_575 ?
Si N C31 C34 -136.8(4) . . . 7_575 ?
Zr N C31 C34 43.2(4) . . . 7_575 ?
Si N C31 C34 136.8(4) . . . . ?
Zr N C31 C34 -43.2(4) . . . . ?
