#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:40:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179122 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/84/4308451.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_4308451
loop_
_publ_author_name
'Alan F. Heyduk'
'Karen J. Blackmore'
'Nicole A. Ketterer'
'Joseph W. Ziller'
_publ_section_title
;
Azide Addition To Give a Tetra-azazirconacycle Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              468
_journal_page_last               470
_journal_paper_doi               10.1021/ic048560c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C31 H51 N7 Si4 Zr'
_chemical_formula_weight         725.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                99.963(2)
_cell_angle_beta                 94.636(2)
_cell_angle_gamma                99.203(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0465(9)
_cell_length_b                   12.0462(11)
_cell_length_c                   16.4033(15)
_cell_measurement_temperature    163(2)
_cell_volume                     1918.0(3)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19361
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0329
_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)+(0.0330P)²+1.3395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                6738
_reflns_number_total             8265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048560csi20041014_020011_3.cif
_cod_data_source_block           afh6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4308451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zr1 Zr 0.11048(2) 0.122566(18) 0.254552(13) 0.01294(6) Uani 1 1 d . . .
Si1 Si 0.31768(6) 0.29941(6) 0.40912(4) 0.01919(14) Uani 1 1 d . . .
Si2 Si -0.21501(6) 0.00697(6) 0.23088(4) 0.01850(14) Uani 1 1 d . . .
Si3 Si 0.19199(7) 0.36752(6) 0.04896(4) 0.02016(14) Uani 1 1 d . . .
Si4 Si 0.19016(7) -0.10721(6) 0.33308(4) 0.01790(14) Uani 1 1 d . . .
N1 N 0.15361(18) 0.23120(16) 0.37107(11) 0.0158(4) Uani 1 1 d . . .
N2 N -0.08225(18) 0.10093(16) 0.29355(11) 0.0151(4) Uani 1 1 d . . .
N3 N 0.08904(19) 0.24965(16) 0.17713(11) 0.0165(4) Uani 1 1 d . . .
N4 N 0.14917(19) 0.24764(16) 0.10318(11) 0.0170(4) Uani 1 1 d . . .
N5 N 0.21377(19) 0.16337(16) 0.08263(11) 0.0163(4) Uani 1 1 d . . .
N6 N 0.20579(18) 0.09407(15) 0.13625(11) 0.0140(4) Uani 1 1 d . . .
N7 N 0.19757(19) -0.02901(16) 0.25149(11) 0.0153(4) Uani 1 1 d . . .
C1 C 0.0339(2) 0.24871(19) 0.40748(13) 0.0150(4) Uani 1 1 d . . .
C2 C 0.0302(2) 0.3323(2) 0.47751(14) 0.0194(5) Uani 1 1 d . . .
H2A H 0.1125 0.3788 0.5048 0.023 Uiso 1 1 calc R . .
C3 C -0.0918(3) 0.3484(2) 0.50777(14) 0.0218(5) Uani 1 1 d . . .
H3A H -0.0927 0.4067 0.5547 0.026 Uiso 1 1 calc R . .
C4 C -0.2119(2) 0.2798(2) 0.46979(15) 0.0217(5) Uani 1 1 d . . .
H4A H -0.2952 0.2901 0.4911 0.026 Uiso 1 1 calc R . .
C5 C -0.2107(2) 0.1954(2) 0.40019(14) 0.0188(5) Uani 1 1 d . . .
H5A H -0.2934 0.1477 0.3749 0.023 Uiso 1 1 calc R . .
C6 C -0.0901(2) 0.17985(19) 0.36696(13) 0.0151(4) Uani 1 1 d . . .
C7 C -0.0148(2) 0.31840(19) 0.18413(14) 0.0171(5) Uani 1 1 d . . .
C8 C -0.0173(2) 0.3925(2) 0.25947(15) 0.0208(5) Uani 1 1 d . . .
H8A H 0.0526 0.4003 0.3038 0.025 Uiso 1 1 calc R . .
C9 C -0.1214(3) 0.4543(2) 0.26963(16) 0.0252(5) Uani 1 1 d . . .
H9A H -0.1229 0.5028 0.3216 0.030 Uiso 1 1 calc R . .
C10 C -0.2240(3) 0.4474(2) 0.20560(17) 0.0255(5) Uani 1 1 d . . .
C11 C -0.2206(3) 0.3735(2) 0.13084(16) 0.0249(5) Uani 1 1 d . . .
H11A H -0.2892 0.3676 0.0862 0.030 Uiso 1 1 calc R . .
C12 C -0.1186(2) 0.3081(2) 0.12010(15) 0.0209(5) Uani 1 1 d . . .
H12A H -0.1199 0.2564 0.0691 0.025 Uiso 1 1 calc R . .
C13 C -0.3370(3) 0.5166(3) 0.2179(2) 0.0442(8) Uani 1 1 d . . .
H13A H -0.3221 0.5631 0.2741 0.066 Uiso 1 1 calc R . .
H13B H -0.4244 0.4645 0.2106 0.066 Uiso 1 1 calc R . .
H13C H -0.3373 0.5667 0.1768 0.066 Uiso 1 1 calc R . .
C14 C 0.2674(2) -0.00383(18) 0.11750(13) 0.0145(4) Uani 1 1 d . . .
C15 C 0.3271(2) -0.03522(19) 0.04561(14) 0.0170(5) Uani 1 1 d . . .
H15A H 0.3273 0.0096 0.0033 0.020 Uiso 1 1 calc R . .
C16 C 0.3869(2) -0.1327(2) 0.03569(14) 0.0197(5) Uani 1 1 d . . .
H16A H 0.4288 -0.1545 -0.0130 0.024 Uiso 1 1 calc R . .
C17 C 0.3844(2) -0.1974(2) 0.09766(15) 0.0208(5) Uani 1 1 d . . .
H17A H 0.4250 -0.2639 0.0912 0.025 Uiso 1 1 calc R . .
C18 C 0.3232(2) -0.1664(2) 0.16951(15) 0.0194(5) Uani 1 1 d . . .
H18A H 0.3225 -0.2124 0.2111 0.023 Uiso 1 1 calc R . .
C19 C 0.2628(2) -0.06849(19) 0.18162(13) 0.0148(4) Uani 1 1 d . . .
C20 C 0.3453(3) 0.4576(2) 0.41436(19) 0.0313(6) Uani 1 1 d . . .
H20A H 0.2917 0.4923 0.4558 0.047 Uiso 1 1 calc R . .
H20B H 0.3169 0.4738 0.3597 0.047 Uiso 1 1 calc R . .
H20C H 0.4417 0.4896 0.4303 0.047 Uiso 1 1 calc R . .
C21 C 0.3702(3) 0.2652(3) 0.51225(18) 0.0354(7) Uani 1 1 d . . .
H21A H 0.3146 0.2971 0.5536 0.053 Uiso 1 1 calc R . .
H21B H 0.4660 0.2986 0.5295 0.053 Uiso 1 1 calc R . .
H21C H 0.3577 0.1819 0.5078 0.053 Uiso 1 1 calc R . .
C22 C 0.4233(3) 0.2397(3) 0.32873(19) 0.0349(7) Uani 1 1 d . . .
H22A H 0.4116 0.1564 0.3239 0.052 Uiso 1 1 calc R . .
H22B H 0.5190 0.2736 0.3454 0.052 Uiso 1 1 calc R . .
H22C H 0.3943 0.2580 0.2748 0.052 Uiso 1 1 calc R . .
C23 C -0.2822(3) -0.1143(2) 0.2816(2) 0.0372(7) Uani 1 1 d . . .
H23A H -0.3266 -0.0854 0.3299 0.056 Uiso 1 1 calc R . .
H23B H -0.2072 -0.1505 0.2998 0.056 Uiso 1 1 calc R . .
H23C H -0.3480 -0.1708 0.2417 0.056 Uiso 1 1 calc R . .
C24 C -0.1302(3) -0.0493(2) 0.13832(16) 0.0309(6) Uani 1 1 d . . .
H24A H -0.0948 0.0141 0.1114 0.046 Uiso 1 1 calc R . .
H24B H -0.1963 -0.1058 0.0986 0.046 Uiso 1 1 calc R . .
H24C H -0.0554 -0.0856 0.1566 0.046 Uiso 1 1 calc R . .
C25 C -0.3546(2) 0.0773(2) 0.19530(16) 0.0267(6) Uani 1 1 d . . .
H25A H -0.3996 0.1067 0.2432 0.040 Uiso 1 1 calc R . .
H25B H -0.4204 0.0215 0.1550 0.040 Uiso 1 1 calc R . .
H25C H -0.3174 0.1408 0.1690 0.040 Uiso 1 1 calc R . .
C26 C 0.2123(3) 0.5001(2) 0.12819(17) 0.0313(6) Uani 1 1 d . . .
H26A H 0.1245 0.5083 0.1484 0.047 Uiso 1 1 calc R . .
H26B H 0.2455 0.5662 0.1033 0.047 Uiso 1 1 calc R . .
H26C H 0.2776 0.4961 0.1749 0.047 Uiso 1 1 calc R . .
C27 C 0.3581(3) 0.3509(2) 0.00998(19) 0.0322(6) Uani 1 1 d . . .
H27A H 0.4265 0.3561 0.0572 0.048 Uiso 1 1 calc R . .
H27B H 0.3861 0.4117 -0.0210 0.048 Uiso 1 1 calc R . .
H27C H 0.3490 0.2762 -0.0268 0.048 Uiso 1 1 calc R . .
C28 C 0.0609(3) 0.3576(2) -0.03950(16) 0.0307(6) Uani 1 1 d . . .
H28A H -0.0259 0.3665 -0.0183 0.046 Uiso 1 1 calc R . .
H28B H 0.0512 0.2828 -0.0763 0.046 Uiso 1 1 calc R . .
H28C H 0.0882 0.4183 -0.0707 0.046 Uiso 1 1 calc R . .
C29 C 0.3660(3) -0.1054(3) 0.38173(17) 0.0337(6) Uani 1 1 d . . .
H29A H 0.4115 -0.0260 0.4021 0.050 Uiso 1 1 calc R . .
H29B H 0.4173 -0.1429 0.3402 0.050 Uiso 1 1 calc R . .
H29C H 0.3611 -0.1463 0.4284 0.050 Uiso 1 1 calc R . .
C30 C 0.0963(3) -0.2569(2) 0.29250(17) 0.0311(6) Uani 1 1 d . . .
H30A H 0.0051 -0.2542 0.2677 0.047 Uiso 1 1 calc R . .
H30B H 0.0893 -0.2990 0.3385 0.047 Uiso 1 1 calc R . .
H30C H 0.1455 -0.2956 0.2502 0.047 Uiso 1 1 calc R . .
C31 C 0.0962(3) -0.0406(2) 0.41611(15) 0.0239(5) Uani 1 1 d . . .
H31A H 0.1428 0.0379 0.4388 0.036 Uiso 1 1 calc R . .
H31B H 0.0925 -0.0853 0.4607 0.036 Uiso 1 1 calc R . .
H31C H 0.0037 -0.0393 0.3926 0.036 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'
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
N2 Zr1 N1 80.95(7) . . ?
N2 Zr1 N7 111.51(7) . . ?
N1 Zr1 N7 112.05(7) . . ?
N2 Zr1 N3 99.45(7) . . ?
N1 Zr1 N3 99.09(7) . . ?
N7 Zr1 N3 138.58(7) . . ?
N2 Zr1 N6 138.53(7) . . ?
N1 Zr1 N6 137.65(7) . . ?
N7 Zr1 N6 72.78(7) . . ?
N3 Zr1 N6 65.81(7) . . ?
N1 Si1 C21 111.39(12) . . ?
N1 Si1 C20 113.57(11) . . ?
C21 Si1 C20 110.68(14) . . ?
N1 Si1 C22 103.72(11) . . ?
C21 Si1 C22 110.33(14) . . ?
C20 Si1 C22 106.80(13) . . ?
N2 Si2 C25 113.72(11) . . ?
N2 Si2 C23 111.79(12) . . ?
C25 Si2 C23 110.64(13) . . ?
N2 Si2 C24 102.25(10) . . ?
C25 Si2 C24 108.88(12) . . ?
C23 Si2 C24 109.13(14) . . ?
N4 Si3 C26 106.64(11) . . ?
N4 Si3 C28 110.01(11) . . ?
C26 Si3 C28 114.39(13) . . ?
N4 Si3 C27 105.22(11) . . ?
C26 Si3 C27 109.93(13) . . ?
C28 Si3 C27 110.20(13) . . ?
N7 Si4 C31 110.52(10) . . ?
N7 Si4 C29 109.81(11) . . ?
C31 Si4 C29 107.29(12) . . ?
N7 Si4 C30 109.79(11) . . ?
C31 Si4 C30 107.40(12) . . ?
C29 Si4 C30 111.98(14) . . ?
C1 N1 Si1 126.55(15) . . ?
C1 N1 Zr1 111.70(14) . . ?
Si1 N1 Zr1 121.45(10) . . ?
C6 N2 Si2 127.44(15) . . ?
C6 N2 Zr1 112.10(14) . . ?
Si2 N2 Zr1 119.95(10) . . ?
N4 N3 C7 113.81(17) . . ?
N4 N3 Zr1 121.35(13) . . ?
C7 N3 Zr1 122.57(14) . . ?
N5 N4 N3 115.84(17) . . ?
N5 N4 Si3 114.24(14) . . ?
N3 N4 Si3 127.23(14) . . ?
N4 N5 N6 111.65(17) . . ?
N5 N6 C14 116.20(17) . . ?
N5 N6 Zr1 125.10(14) . . ?
C14 N6 Zr1 118.66(13) . . ?
C19 N7 Si4 118.62(15) . . ?
C19 N7 Zr1 119.12(14) . . ?
Si4 N7 Zr1 122.25(9) . . ?
C2 C1 N1 124.0(2) . . ?
C2 C1 C6 118.9(2) . . ?
N1 C1 C6 116.99(19) . . ?
C3 C2 C1 121.0(2) . . ?
C4 C3 C2 120.2(2) . . ?
C3 C4 C5 119.9(2) . . ?
C4 C5 C6 121.1(2) . . ?
C5 C6 N2 124.2(2) . . ?
C5 C6 C1 118.8(2) . . ?
N2 C6 C1 116.95(19) . . ?
C12 C7 C8 118.9(2) . . ?
C12 C7 N3 122.0(2) . . ?
C8 C7 N3 119.0(2) . . ?
C9 C8 C7 120.1(2) . . ?
C8 C9 C10 121.7(2) . . ?
C11 C10 C9 117.7(2) . . ?
C11 C10 C13 121.4(2) . . ?
C9 C10 C13 120.9(2) . . ?
C10 C11 C12 121.4(2) . . ?
C11 C12 C7 120.0(2) . . ?
C15 C14 C19 122.3(2) . . ?
C15 C14 N6 125.6(2) . . ?
C19 C14 N6 112.13(18) . . ?
C14 C15 C16 119.8(2) . . ?
C17 C16 C15 119.2(2) . . ?
C16 C17 C18 121.0(2) . . ?
C17 C18 C19 121.3(2) . . ?
C18 C19 C14 116.49(19) . . ?
C18 C19 N7 126.2(2) . . ?
C14 C19 N7 117.26(19) . . ?
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 N2 2.0791(18) . ?
Zr1 N1 2.0910(19) . ?
Zr1 N7 2.1420(19) . ?
Zr1 N3 2.1764(19) . ?
Zr1 N6 2.2305(18) . ?
Si1 N1 1.733(2) . ?
Si1 C21 1.865(3) . ?
Si1 C20 1.867(3) . ?
Si1 C22 1.877(3) . ?
Si2 N2 1.735(2) . ?
Si2 C25 1.855(3) . ?
Si2 C23 1.865(3) . ?
Si2 C24 1.878(3) . ?
Si3 N4 1.8356(19) . ?
Si3 C26 1.848(3) . ?
Si3 C28 1.853(3) . ?
Si3 C27 1.862(3) . ?
Si4 N7 1.7647(19) . ?
Si4 C31 1.861(2) . ?
Si4 C29 1.874(3) . ?
Si4 C30 1.877(3) . ?
N1 C1 1.414(3) . ?
N2 C6 1.415(3) . ?
N3 N4 1.396(2) . ?
N3 C7 1.432(3) . ?
N4 N5 1.301(3) . ?
N5 N6 1.312(3) . ?
N6 C14 1.417(3) . ?
N7 C19 1.415(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.394(3) . ?
C7 C12 1.394(3) . ?
C7 C8 1.398(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.393(4) . ?
C10 C11 1.391(4) . ?
C10 C13 1.518(3) . ?
C11 C12 1.393(3) . ?
C14 C15 1.388(3) . ?
C14 C19 1.412(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.394(3) . ?
C18 C19 1.402(3) . ?
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
C21 Si1 N1 C1 63.4(2) . . . . ?
C20 Si1 N1 C1 -62.4(2) . . . . ?
C22 Si1 N1 C1 -178.0(2) . . . . ?
C21 Si1 N1 Zr1 -123.54(14) . . . . ?
C20 Si1 N1 Zr1 110.68(14) . . . . ?
C22 Si1 N1 Zr1 -4.87(16) . . . . ?
N2 Zr1 N1 C1 -9.84(14) . . . . ?
N7 Zr1 N1 C1 -119.48(14) . . . . ?
N3 Zr1 N1 C1 88.38(15) . . . . ?
N6 Zr1 N1 C1 152.24(13) . . . . ?
N2 Zr1 N1 Si1 176.13(13) . . . . ?
N7 Zr1 N1 Si1 66.50(13) . . . . ?
N3 Zr1 N1 Si1 -85.65(12) . . . . ?
N6 Zr1 N1 Si1 -21.78(18) . . . . ?
C25 Si2 N2 C6 53.7(2) . . . . ?
C23 Si2 N2 C6 -72.5(2) . . . . ?
C24 Si2 N2 C6 170.87(19) . . . . ?
C25 Si2 N2 Zr1 -117.46(13) . . . . ?
C23 Si2 N2 Zr1 116.35(14) . . . . ?
C24 Si2 N2 Zr1 -0.27(15) . . . . ?
N1 Zr1 N2 C6 9.59(14) . . . . ?
N7 Zr1 N2 C6 119.82(14) . . . . ?
N3 Zr1 N2 C6 -88.21(15) . . . . ?
N6 Zr1 N2 C6 -152.17(13) . . . . ?
N1 Zr1 N2 Si2 -178.00(12) . . . . ?
N7 Zr1 N2 Si2 -67.77(13) . . . . ?
N3 Zr1 N2 Si2 84.21(12) . . . . ?
N6 Zr1 N2 Si2 20.24(18) . . . . ?
N2 Zr1 N3 N4 -142.74(16) . . . . ?
N1 Zr1 N3 N4 135.01(16) . . . . ?
N7 Zr1 N3 N4 -4.1(2) . . . . ?
N6 Zr1 N3 N4 -3.46(14) . . . . ?
N2 Zr1 N3 C7 19.07(18) . . . . ?
N1 Zr1 N3 C7 -63.18(18) . . . . ?
N7 Zr1 N3 C7 157.71(16) . . . . ?
N6 Zr1 N3 C7 158.35(19) . . . . ?
C7 N3 N4 N5 -160.94(19) . . . . ?
Zr1 N3 N4 N5 2.3(3) . . . . ?
C7 N3 N4 Si3 38.9(3) . . . . ?
Zr1 N3 N4 Si3 -157.86(11) . . . . ?
C26 Si3 N4 N5 -136.27(17) . . . . ?
C28 Si3 N4 N5 99.15(18) . . . . ?
C27 Si3 N4 N5 -19.5(2) . . . . ?
C26 Si3 N4 N3 24.2(2) . . . . ?
C28 Si3 N4 N3 -100.4(2) . . . . ?
C27 Si3 N4 N3 140.95(19) . . . . ?
N3 N4 N5 N6 1.7(3) . . . . ?
Si3 N4 N5 N6 164.46(14) . . . . ?
N4 N5 N6 C14 177.09(18) . . . . ?
N4 N5 N6 Zr1 -5.2(3) . . . . ?
N2 Zr1 N6 N5 81.1(2) . . . . ?
N1 Zr1 N6 N5 -71.6(2) . . . . ?
N7 Zr1 N6 N5 -175.63(19) . . . . ?
N3 Zr1 N6 N5 4.81(16) . . . . ?
N2 Zr1 N6 C14 -101.20(17) . . . . ?
N1 Zr1 N6 C14 106.11(17) . . . . ?
N7 Zr1 N6 C14 2.03(15) . . . . ?
N3 Zr1 N6 C14 -177.53(18) . . . . ?
C31 Si4 N7 C19 -178.61(17) . . . . ?
C29 Si4 N7 C19 63.2(2) . . . . ?
C30 Si4 N7 C19 -60.32(19) . . . . ?
C31 Si4 N7 Zr1 1.07(16) . . . . ?
C29 Si4 N7 Zr1 -117.10(14) . . . . ?
C30 Si4 N7 Zr1 119.36(13) . . . . ?
N2 Zr1 N7 C19 134.83(15) . . . . ?
N1 Zr1 N7 C19 -136.48(15) . . . . ?
N3 Zr1 N7 C19 -0.7(2) . . . . ?
N6 Zr1 N7 C19 -1.31(15) . . . . ?
N2 Zr1 N7 Si4 -44.85(13) . . . . ?
N1 Zr1 N7 Si4 43.84(13) . . . . ?
N3 Zr1 N7 Si4 179.63(9) . . . . ?
N6 Zr1 N7 Si4 179.01(13) . . . . ?
Si1 N1 C1 C2 5.5(3) . . . . ?
Zr1 N1 C1 C2 -168.17(18) . . . . ?
Si1 N1 C1 C6 -177.69(16) . . . . ?
Zr1 N1 C1 C6 8.7(2) . . . . ?
N1 C1 C2 C3 177.0(2) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C4 C5 C6 N2 -175.9(2) . . . . ?
C4 C5 C6 C1 2.6(3) . . . . ?
Si2 N2 C6 C5 -1.1(3) . . . . ?
Zr1 N2 C6 C5 170.61(18) . . . . ?
Si2 N2 C6 C1 -179.63(16) . . . . ?
Zr1 N2 C6 C1 -7.9(2) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
N1 C1 C6 C5 -179.2(2) . . . . ?
C2 C1 C6 N2 176.4(2) . . . . ?
N1 C1 C6 N2 -0.6(3) . . . . ?
N4 N3 C7 C12 49.1(3) . . . . ?
Zr1 N3 C7 C12 -113.9(2) . . . . ?
N4 N3 C7 C8 -135.3(2) . . . . ?
Zr1 N3 C7 C8 61.6(3) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
N3 C7 C8 C9 -175.9(2) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C8 C9 C10 C13 -179.7(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C13 C10 C11 C12 -178.6(3) . . . . ?
C10 C11 C12 C7 -2.0(4) . . . . ?
C8 C7 C12 C11 1.9(3) . . . . ?
N3 C7 C12 C11 177.5(2) . . . . ?
N5 N6 C14 C15 -4.1(3) . . . . ?
Zr1 N6 C14 C15 177.99(17) . . . . ?
N5 N6 C14 C19 175.48(19) . . . . ?
Zr1 N6 C14 C19 -2.4(2) . . . . ?
C19 C14 C15 C16 -0.9(3) . . . . ?
N6 C14 C15 C16 178.7(2) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C17 C18 C19 N7 179.7(2) . . . . ?
C15 C14 C19 C18 0.6(3) . . . . ?
N6 C14 C19 C18 -179.01(19) . . . . ?
C15 C14 C19 N7 -179.1(2) . . . . ?
N6 C14 C19 N7 1.2(3) . . . . ?
Si4 N7 C19 C18 0.5(3) . . . . ?
Zr1 N7 C19 C18 -179.23(18) . . . . ?
Si4 N7 C19 C14 -179.80(16) . . . . ?
Zr1 N7 C19 C14 0.5(3) . . . . ?
