#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/85/4078521.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_4078521
loop_
_publ_author_name
'Gehrmann, Thorsten'
'Lloret Fillol, Julio'
'Wadepohl, Hubert'
'Gade, Lutz H.'
_publ_section_title
;
 Synthesis, Characterization, and Thermal Rearrangement of Zirconium
 Tetraazadienyl and Pentaazadienyl Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4504
_journal_paper_doi               10.1021/om300291b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C53.5 H78 N8 Si2 Zr'
_chemical_formula_weight         980.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_block_code                ga_tg10
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.041(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1836(19)
_cell_length_b                   26.096(4)
_cell_length_c                   16.732(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5279.7(15)
_computing_cell_refinement       'SAINT (Bruker AXS, 1997-2008)'
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2008)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            114872
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         13644
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0452
_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)+(0.0388P)²+9.1032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                9902
_reflns_number_total             13644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300291b_si_002.cif
_cod_data_source_block           complex_11
_cod_original_cell_volume        5279.8(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C53.50 H78 N8 Si2 Zr'
_cod_database_code               4078521
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               790
#END Tags that were not found in dictionaries
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
C71 C 0.1045(3) 0.06646(15) 0.3683(2) 0.0358(19) Uani 0.50 1 d PGD A 1
C72 C -0.0017(4) 0.07868(14) 0.3334(3) 0.0393(16) Uani 0.50 1 d PGD A 1
H72 H -0.0357 0.1096 0.3478 0.047 Uiso 0.50 1 calc PR A 1
C73 C -0.0583(3) 0.04573(18) 0.2775(3) 0.0412(16) Uani 0.50 1 d PG A 1
H73 H -0.1309 0.0541 0.2536 0.049 Uiso 0.50 1 calc PR A 1
C74 C -0.0086(4) 0.00056(17) 0.2564(2) 0.052(2) Uani 0.50 1 d PG A 1
H74 H -0.0473 -0.0220 0.2182 0.063 Uiso 0.50 1 calc PR A 1
C75 C 0.0976(4) -0.01167(15) 0.2913(3) 0.0455(17) Uani 0.50 1 d PG A 1
H75 H 0.1315 -0.0425 0.2769 0.055 Uiso 0.50 1 calc PR A 1
C76 C 0.1541(3) 0.02129(17) 0.3472(2) 0.0348(14) Uani 0.50 1 d PGD A 1
H76 H 0.2267 0.0129 0.3711 0.042 Uiso 0.50 1 calc PR A 1
C77 C 0.1687(8) 0.1034(3) 0.4313(5) 0.061(3) Uani 0.50 1 d PD A 1
H77A H 0.2415 0.0888 0.4499 0.091 Uiso 0.50 1 calc PR A 1
H77B H 0.1267 0.1077 0.4773 0.091 Uiso 0.50 1 calc PR A 1
H77C H 0.1779 0.1368 0.4062 0.091 Uiso 0.50 1 calc PR A 1
C81 C -0.0176(4) 0.0195(2) 0.3621(3) 0.068(3) Uani 0.50 1 d PGD B 2
C82 C 0.0588(6) 0.0569(2) 0.3478(3) 0.073(4) Uani 0.50 1 d PGD B 2
H82 H 0.0627 0.0686 0.2945 0.088 Uiso 0.50 1 calc PR B 2
C83 C 0.1295(5) 0.0772(2) 0.4115(4) 0.079(4) Uani 0.50 1 d PG B 2
H83 H 0.1817 0.1027 0.4017 0.094 Uiso 0.50 1 calc PR B 2
C84 C 0.1238(4) 0.0600(2) 0.4895(3) 0.066(2) Uani 0.50 1 d PG B 2
H84 H 0.1721 0.0739 0.5330 0.079 Uiso 0.50 1 calc PR B 2
C85 C 0.0474(4) 0.0226(2) 0.5038(3) 0.0447(17) Uani 0.50 1 d PG . 2
H85 H 0.0435 0.0109 0.5572 0.054 Uiso 0.50 1 d PR B 2
C86 C -0.0233(4) 0.00233(18) 0.4402(4) 0.059(2) Uani 0.50 1 d PGD . 2
H86 H -0.0755 -0.0233 0.4500 0.070 Uiso 0.50 1 d PR B 2
C87 C -0.0874(8) 0.0006(4) 0.2930(7) 0.086(3) Uani 0.50 1 d PD B 2
H87A H -0.1381 -0.0252 0.3100 0.129 Uiso 0.50 1 calc PR B 2
H87B H -0.0416 -0.0149 0.2552 0.129 Uiso 0.50 1 calc PR B 2
H87C H -0.1300 0.0291 0.2665 0.129 Uiso 0.50 1 calc PR B 2
C1 C 0.1678(2) 0.36347(10) 0.30685(18) 0.0297(6) Uani 1 1 d . . .
H1A H 0.1543 0.3781 0.3593 0.036 Uiso 1 1 calc R . .
H1B H 0.2264 0.3843 0.2866 0.036 Uiso 1 1 calc R . .
C2 C 0.21329(19) 0.30814(10) 0.32211(15) 0.0189(5) Uani 1 1 d . . .
C3 C 0.2634(2) 0.28560(13) 0.24852(17) 0.0290(6) Uani 1 1 d . . .
H3A H 0.3128 0.3119 0.2297 0.035 Uiso 1 1 calc R . .
H3B H 0.3103 0.2561 0.2678 0.035 Uiso 1 1 calc R . .
C4 C 0.3123(2) 0.31402(11) 0.38821(16) 0.0257(6) Uani 1 1 d . . .
H4A H 0.2875 0.3301 0.4358 0.039 Uiso 1 1 calc R . .
H4B H 0.3689 0.3355 0.3681 0.039 Uiso 1 1 calc R . .
H4C H 0.3434 0.2802 0.4028 0.039 Uiso 1 1 calc R . .
C5 C 0.1258(2) 0.27317(10) 0.34924(15) 0.0203(5) Uani 1 1 d . . .
C6 C 0.1362(2) 0.25133(14) 0.42526(19) 0.0398(8) Uani 1 1 d . . .
H6 H 0.2000 0.2580 0.4625 0.048 Uiso 1 1 calc R . .
C7 C 0.0542(3) 0.2201(2) 0.4466(2) 0.0706(16) Uani 1 1 d . . .
H7 H 0.0606 0.2051 0.4987 0.085 Uiso 1 1 calc R . .
C8 C -0.0374(3) 0.21054(19) 0.3921(3) 0.0718(16) Uani 1 1 d . . .
H8 H -0.0950 0.1890 0.4059 0.086 Uiso 1 1 calc R . .
C9 C -0.0438(2) 0.23278(13) 0.31732(19) 0.0356(7) Uani 1 1 d . . .
H9 H -0.1067 0.2259 0.2794 0.043 Uiso 1 1 calc R . .
C10 C -0.1201(2) 0.42862(11) 0.17588(16) 0.0251(5) Uani 1 1 d . . .
H10A H -0.0853 0.4286 0.1261 0.038 Uiso 1 1 calc R . .
H10B H -0.1621 0.4604 0.1792 0.038 Uiso 1 1 calc R . .
H10C H -0.1701 0.3992 0.1759 0.038 Uiso 1 1 calc R . .
C11 C 0.0796(3) 0.48191(11) 0.26741(19) 0.0320(6) Uani 1 1 d . . .
H11A H 0.1351 0.4799 0.3149 0.048 Uiso 1 1 calc R . .
H11B H 0.0349 0.5129 0.2705 0.048 Uiso 1 1 calc R . .
H11C H 0.1168 0.4832 0.2187 0.048 Uiso 1 1 calc R . .
C12 C -0.0818(3) 0.42172(11) 0.35941(18) 0.0324(7) Uani 1 1 d . . .
C13 C -0.0038(5) 0.4298(3) 0.4346(3) 0.125(3) Uani 1 1 d . . .
H13A H 0.0456 0.4585 0.4268 0.187 Uiso 1 1 calc R . .
H13B H 0.0401 0.3987 0.4468 0.187 Uiso 1 1 calc R . .
H13C H -0.0459 0.4374 0.4794 0.187 Uiso 1 1 calc R . .
C14 C -0.1398(4) 0.37129(15) 0.3653(3) 0.0594(12) Uani 1 1 d . . .
H14A H -0.0850 0.3436 0.3718 0.089 Uiso 1 1 calc R . .
H14B H -0.1908 0.3655 0.3162 0.089 Uiso 1 1 calc R . .
H14C H -0.1813 0.3718 0.4119 0.089 Uiso 1 1 calc R . .
C15 C -0.1688(6) 0.4636(2) 0.3545(4) 0.129(3) Uani 1 1 d . . .
H15A H -0.2045 0.4636 0.4039 0.194 Uiso 1 1 calc R . .
H15B H -0.2244 0.4574 0.3081 0.194 Uiso 1 1 calc R . .
H15C H -0.1336 0.4969 0.3484 0.194 Uiso 1 1 calc R . .
C16 C 0.1368(2) 0.20741(10) 0.03039(16) 0.0232(5) Uani 1 1 d . . .
H16A H 0.0954 0.1766 0.0416 0.035 Uiso 1 1 calc R . .
H16B H 0.1746 0.2016 -0.0173 0.035 Uiso 1 1 calc R . .
H16C H 0.0857 0.2363 0.0205 0.035 Uiso 1 1 calc R . .
C17 C 0.3705(2) 0.24814(12) 0.0844(2) 0.0336(7) Uani 1 1 d . . .
H17A H 0.3535 0.2802 0.0549 0.050 Uiso 1 1 calc R . .
H17B H 0.4003 0.2232 0.0490 0.050 Uiso 1 1 calc R . .
H17C H 0.4253 0.2548 0.1312 0.050 Uiso 1 1 calc R . .
C18 C 0.2779(3) 0.15913(12) 0.17327(19) 0.0333(7) Uani 1 1 d . . .
C19 C 0.1770(4) 0.13652(15) 0.2042(3) 0.0622(13) Uani 1 1 d . . .
H19A H 0.1186 0.1315 0.1591 0.093 Uiso 1 1 calc R . .
H19B H 0.1506 0.1600 0.2434 0.093 Uiso 1 1 calc R . .
H19C H 0.1962 0.1035 0.2300 0.093 Uiso 1 1 calc R . .
C20 C 0.3178(3) 0.12204(13) 0.1123(2) 0.0484(9) Uani 1 1 d . . .
H20A H 0.3318 0.0884 0.1375 0.073 Uiso 1 1 calc R . .
H20B H 0.3861 0.1351 0.0945 0.073 Uiso 1 1 calc R . .
H20C H 0.2609 0.1188 0.0658 0.073 Uiso 1 1 calc R . .
C21 C 0.3709(5) 0.16295(18) 0.2437(3) 0.0857(18) Uani 1 1 d . . .
H21A H 0.3436 0.1809 0.2887 0.129 Uiso 1 1 calc R . .
H21B H 0.4333 0.1820 0.2264 0.129 Uiso 1 1 calc R . .
H21C H 0.3953 0.1284 0.2608 0.129 Uiso 1 1 calc R . .
C22 C 0.0723(2) 0.36468(9) 0.00574(15) 0.0173(5) Uani 1 1 d . . .
C23 C 0.1271(2) 0.33544(10) -0.05838(16) 0.0226(5) Uani 1 1 d . . .
H23A H 0.0694 0.3201 -0.0980 0.027 Uiso 1 1 calc R . .
H23B H 0.1733 0.3074 -0.0326 0.027 Uiso 1 1 calc R . .
C24 C 0.1993(2) 0.37197(11) -0.10166(18) 0.0281(6) Uani 1 1 d . . .
H24 H 0.2349 0.3525 -0.1431 0.034 Uiso 1 1 calc R . .
C25 C 0.1279(2) 0.41507(11) -0.14257(17) 0.0271(6) Uani 1 1 d . . .
H25A H 0.1744 0.4385 -0.1706 0.033 Uiso 1 1 calc R . .
H25B H 0.0703 0.4004 -0.1831 0.033 Uiso 1 1 calc R . .
C26 C 0.0734(2) 0.44468(10) -0.07935(17) 0.0240(5) Uani 1 1 d . . .
H26 H 0.0263 0.4727 -0.1060 0.029 Uiso 1 1 calc R . .
C27 C 0.0015(2) 0.40789(10) -0.03639(15) 0.0209(5) Uani 1 1 d . . .
H27A H -0.0567 0.3929 -0.0761 0.025 Uiso 1 1 calc R . .
H27B H -0.0353 0.4271 0.0039 0.025 Uiso 1 1 calc R . .
C28 C 0.1630(2) 0.38870(10) 0.06604(16) 0.0217(5) Uani 1 1 d . . .
H28A H 0.1286 0.4080 0.1074 0.026 Uiso 1 1 calc R . .
H28B H 0.2095 0.3613 0.0935 0.026 Uiso 1 1 calc R . .
C29 C 0.2355(2) 0.42494(10) 0.02284(17) 0.0261(6) Uani 1 1 d . . .
H29 H 0.2944 0.4401 0.0628 0.031 Uiso 1 1 calc R . .
C30 C 0.1629(2) 0.46779(10) -0.01769(18) 0.0277(6) Uani 1 1 d . . .
H30A H 0.1279 0.4871 0.0234 0.033 Uiso 1 1 calc R . .
H30B H 0.2089 0.4919 -0.0449 0.033 Uiso 1 1 calc R . .
C31 C 0.2886(2) 0.39506(11) -0.04029(19) 0.0303(6) Uani 1 1 d . . .
H31A H 0.3355 0.3674 -0.0140 0.036 Uiso 1 1 calc R . .
H31B H 0.3362 0.4181 -0.0679 0.036 Uiso 1 1 calc R . .
C32 C -0.2151(2) 0.20043(10) 0.13445(15) 0.0201(5) Uani 1 1 d . . .
C33 C -0.1248(2) 0.17098(11) 0.12019(18) 0.0284(6) Uani 1 1 d . . .
H33 H -0.0535 0.1862 0.1240 0.034 Uiso 1 1 calc R . .
C34 C -0.1378(3) 0.11958(11) 0.1005(2) 0.0344(7) Uani 1 1 d . . .
H34 H -0.0753 0.0999 0.0906 0.041 Uiso 1 1 calc R . .
C35 C -0.2401(3) 0.09678(12) 0.0951(2) 0.0408(8) Uani 1 1 d . . .
H35 H -0.2488 0.0616 0.0812 0.049 Uiso 1 1 calc R . .
C36 C -0.3288(3) 0.12532(13) 0.1100(2) 0.0449(9) Uani 1 1 d . . .
H36 H -0.3994 0.1096 0.1075 0.054 Uiso 1 1 calc R . .
C37 C -0.3179(2) 0.17689(12) 0.1287(2) 0.0349(7) Uani 1 1 d . . .
H37 H -0.3812 0.1963 0.1376 0.042 Uiso 1 1 calc R . .
C38 C -0.2859(2) 0.28198(10) 0.18273(15) 0.0200(5) Uani 1 1 d . . .
C39 C -0.3330(2) 0.26645(11) 0.25059(17) 0.0263(6) Uani 1 1 d . . .
H39 H -0.3096 0.2354 0.2770 0.032 Uiso 1 1 calc R . .
C40 C -0.4135(2) 0.29596(12) 0.27957(19) 0.0313(6) Uani 1 1 d . . .
H40 H -0.4452 0.2850 0.3258 0.038 Uiso 1 1 calc R . .
C41 C -0.4486(2) 0.34141(12) 0.2417(2) 0.0333(7) Uani 1 1 d . . .
H41 H -0.5037 0.3618 0.2619 0.040 Uiso 1 1 calc R . .
C42 C -0.4023(2) 0.35664(11) 0.1744(2) 0.0325(7) Uani 1 1 d . . .
H42 H -0.4262 0.3876 0.1480 0.039 Uiso 1 1 calc R . .
C43 C -0.3215(2) 0.32748(10) 0.14477(17) 0.0252(6) Uani 1 1 d . . .
H43 H -0.2902 0.3386 0.0984 0.030 Uiso 1 1 calc R . .
N1 N 0.06569(17) 0.36967(8) 0.25035(13) 0.0188(4) Uani 1 1 d . . .
N2 N 0.18739(17) 0.26831(8) 0.17799(13) 0.0198(4) Uani 1 1 d . . .
N3 N 0.03492(17) 0.26368(8) 0.29570(13) 0.0197(4) Uani 1 1 d . . .
N4 N 0.00601(16) 0.33060(8) 0.05178(12) 0.0161(4) Uani 1 1 d . . .
N5 N -0.08506(17) 0.31252(8) 0.00347(12) 0.0200(4) Uani 1 1 d . . .
N6 N -0.15018(17) 0.28571(8) 0.03925(12) 0.0204(4) Uani 1 1 d . . .
N7 N -0.11650(16) 0.27966(8) 0.12164(12) 0.0171(4) Uani 1 1 d . . .
N8 N -0.19931(16) 0.25247(8) 0.15632(13) 0.0179(4) Uani 1 1 d . . .
Si1 Si -0.01183(6) 0.42421(3) 0.26370(4) 0.02040(15) Uani 1 1 d . . .
Si2 Si 0.24151(6) 0.22213(3) 0.11900(4) 0.02068(15) Uani 1 1 d . . .
Zr Zr 0.041588(18) 0.307463(9) 0.175742(14) 0.01430(6) Uani 1 1 d . . .
C90 C 0.9660(4) 0.01316(18) 0.9690(4) 0.106(6) Uani 0.50 1 d PD . .
C91 C 1.0743(3) 0.02869(18) 0.9924(3) 0.090(2) Uani 0.50 1 d PD . .
H91 H 1.1467 0.0398 1.0063 0.108 Uiso 0.50 1 d PR . .
C92 C 1.0077(6) 0.0547(2) 0.9321(3) 0.093(4) Uani 0.50 1 d PD . .
H92 H 1.0357 0.0827 0.9067 0.112 Uiso 0.50 1 d PR . .
C93 C 0.8993(5) 0.0392(2) 0.9087(4) 0.125(3) Uani 0.50 1 d PD . .
H93 H 0.8541 0.0563 0.8685 0.150 Uiso 0.50 1 d PR . .
C94 C 0.8596(4) -0.0029(3) 0.9471(4) 0.090(4) Uani 0.50 1 d PD . .
H94 H 0.7875 -0.0142 0.9326 0.108 Uiso 0.50 1 d PR . .
C91' C 1.0743(3) 0.02869(18) 0.9924(3) 0.090(2) Uani 0.50 1 d P . .
H91A H 1.1018 0.0563 0.9668 0.108 Uiso 0.50 1 d PR . .
C93' C 0.8993(5) 0.0392(2) 0.9087(4) 0.125(3) Uani 0.50 1 d P . .
H93A H 0.9378 0.0668 0.8872 0.187 Uiso 0.50 1 d PR . .
H93B H 0.8337 0.0526 0.9292 0.187 Uiso 0.50 1 d PR . .
H93C H 0.8736 0.0158 0.8645 0.187 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
C72 C71 C76 120.0 . .
C72 C71 C77 120.3(5) . .
C76 C71 C77 119.7(5) . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C75 C74 C73 120.0 . .
C75 C74 H74 120.0 . .
C73 C74 H74 120.0 . .
C74 C75 C76 120.0 . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
C75 C76 C71 120.0 . .
C75 C76 H76 120.0 . .
C71 C76 H76 120.0 . .
C71 C77 H77A 109.5 . .
C71 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C71 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C82 C81 C86 120.0 . .
C82 C81 C87 116.4(7) . .
C86 C81 C87 123.6(7) . .
C83 C82 C81 120.0 . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C85 C84 C83 120.0 . .
C85 C84 H84 120.0 . .
C83 C84 H84 120.0 . .
C84 C85 C86 120.0 . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C85 C86 C81 120.0 . .
C85 C86 H86 120.0 . .
C81 C86 H86 120.0 . .
C81 C87 H87A 109.5 . .
C81 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C81 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
N1 C1 C2 117.5(2) . .
N1 C1 H1A 107.9 . .
C2 C1 H1A 107.9 . .
N1 C1 H1B 107.9 . .
C2 C1 H1B 107.9 . .
H1A C1 H1B 107.2 . .
C5 C2 C4 111.3(2) . .
C5 C2 C3 111.6(2) . .
C4 C2 C3 104.9(2) . .
C5 C2 C1 111.0(2) . .
C4 C2 C1 104.9(2) . .
C3 C2 C1 112.8(2) . .
N2 C3 C2 118.6(2) . .
N2 C3 H3A 107.7 . .
C2 C3 H3A 107.7 . .
N2 C3 H3B 107.7 . .
C2 C3 H3B 107.7 . .
H3A C3 H3B 107.1 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C6 120.4(2) . .
N3 C5 C2 117.3(2) . .
C6 C5 C2 122.3(2) . .
C7 C6 C5 119.7(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 119.6(3) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C9 C8 C7 118.6(3) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
N3 C9 C8 122.7(3) . .
N3 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
Si1 C10 H10A 109.5 . .
Si1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si1 C11 H11A 109.5 . .
Si1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C14 108.8(4) . .
C13 C12 C15 108.2(5) . .
C14 C12 C15 107.7(4) . .
C13 C12 Si1 113.4(3) . .
C14 C12 Si1 110.3(2) . .
C15 C12 Si1 108.1(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si2 C16 H16A 109.5 . .
Si2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si2 C17 H17A 109.5 . .
Si2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C20 108.6(3) . .
C19 C18 C21 108.6(4) . .
C20 C18 C21 106.8(3) . .
C19 C18 Si2 110.4(2) . .
C20 C18 Si2 107.6(2) . .
C21 C18 Si2 114.7(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N4 C22 C23 112.2(2) . .
N4 C22 C28 107.33(19) . .
C23 C22 C28 108.8(2) . .
N4 C22 C27 111.6(2) . .
C23 C22 C27 108.2(2) . .
C28 C22 C27 108.7(2) . .
C22 C23 C24 110.1(2) . .
C22 C23 H23A 109.6 . .
C24 C23 H23A 109.6 . .
C22 C23 H23B 109.6 . .
C24 C23 H23B 109.6 . .
H23A C23 H23B 108.2 . .
C31 C24 C25 109.3(2) . .
C31 C24 C23 109.3(2) . .
C25 C24 C23 109.8(2) . .
C31 C24 H24 109.5 . .
C25 C24 H24 109.5 . .
C23 C24 H24 109.5 . .
C26 C25 C24 109.5(2) . .
C26 C25 H25A 109.8 . .
C24 C25 H25A 109.8 . .
C26 C25 H25B 109.8 . .
C24 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
C25 C26 C30 109.5(2) . .
C25 C26 C27 109.2(2) . .
C30 C26 C27 109.3(2) . .
C25 C26 H26 109.6 . .
C30 C26 H26 109.6 . .
C27 C26 H26 109.6 . .
C26 C27 C22 110.6(2) . .
C26 C27 H27A 109.5 . .
C22 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C29 C28 C22 110.6(2) . .
C29 C28 H28A 109.5 . .
C22 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
C22 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
C31 C29 C30 109.8(2) . .
C31 C29 C28 109.2(2) . .
C30 C29 C28 108.9(2) . .
C31 C29 H29 109.6 . .
C30 C29 H29 109.6 . .
C28 C29 H29 109.6 . .
C26 C30 C29 109.6(2) . .
C26 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C26 C30 H30B 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C29 C31 C24 110.0(2) . .
C29 C31 H31A 109.7 . .
C24 C31 H31A 109.7 . .
C29 C31 H31B 109.7 . .
C24 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C33 C32 C37 118.1(3) . .
C33 C32 N8 119.5(2) . .
C37 C32 N8 122.4(2) . .
C34 C33 C32 120.5(3) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C35 C34 C33 120.7(3) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C36 C35 C34 119.1(3) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
C35 C36 C37 121.1(3) . .
C35 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
C36 C37 C32 120.5(3) . .
C36 C37 H37 119.8 . .
C32 C37 H37 119.8 . .
C43 C38 C39 119.0(3) . .
C43 C38 N8 121.5(2) . .
C39 C38 N8 119.5(2) . .
C40 C39 C38 120.3(3) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C39 C40 C41 120.6(3) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C42 C41 C40 119.1(3) . .
C42 C41 H41 120.5 . .
C40 C41 H41 120.5 . .
C41 C42 C43 121.0(3) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C42 C43 C38 120.1(3) . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
C1 N1 Si1 115.86(17) . .
C1 N1 Zr 110.51(16) . .
Si1 N1 Zr 133.50(12) . .
C3 N2 Si2 114.90(17) . .
C3 N2 Zr 108.63(16) . .
Si2 N2 Zr 136.46(12) . .
C9 N3 C5 119.0(2) . .
C9 N3 Zr 129.34(18) . .
C5 N3 Zr 111.64(16) . .
N5 N4 C22 110.68(19) . .
N5 N4 Zr 121.55(15) . .
C22 N4 Zr 127.73(15) . .
N6 N5 N4 114.9(2) . .
N5 N6 N7 113.87(19) . .
N6 N7 N8 108.86(18) . .
N6 N7 Zr 121.07(14) . .
N8 N7 Zr 130.03(15) . .
C32 N8 N7 117.2(2) . .
C32 N8 C38 121.3(2) . .
N7 N8 C38 116.7(2) . .
N1 Si1 C10 107.10(12) . .
N1 Si1 C11 109.44(13) . .
C10 Si1 C11 109.84(13) . .
N1 Si1 C12 112.74(12) . .
C10 Si1 C12 108.66(14) . .
C11 Si1 C12 109.02(14) . .
N2 Si2 C17 108.43(13) . .
N2 Si2 C16 108.82(11) . .
C17 Si2 C16 110.27(14) . .
N2 Si2 C18 114.22(13) . .
C17 Si2 C18 107.81(14) . .
C16 Si2 C18 107.26(13) . .
N2 Zr N1 109.00(8) . .
N2 Zr N7 124.74(8) . .
N1 Zr N7 125.33(8) . .
N2 Zr N4 103.28(8) . .
N1 Zr N4 111.23(8) . .
N7 Zr N4 67.98(7) . .
N2 Zr N3 81.98(8) . .
N1 Zr N3 83.14(8) . .
N7 Zr N3 94.22(7) . .
N4 Zr N3 161.37(7) . .
C94 C90 C92 120.7(6) . .
C91' C90 C91 118.5(7) 3_757 .
C91 C90 C91 118.5(7) 3_757 .
C91' C90 C93 120.8(4) 3_757 .
C91 C90 C93 120.8(4) 3_757 .
C91 C90 C93 120.7(4) . .
C94 C90 C90 119.7(3) . 3_757
C92 C90 C90 119.6(3) . 3_757
C94 C91 C90 120.6(6) 3_757 .
C90 C91 C92 120.8(6) 3_757 .
C90 C91 H91 120.5 3_757 .
C92 C91 H91 118.7 . .
C94 C91 H91A 120.5 3_757 .
C90 C91 H91A 119.0 . .
C91 C92 C93 120.8(5) . .
C91 C92 H92 120.1 . .
C93 C92 H92 119.1 . .
C90 C92 H91A 101.1 . .
C90 C92 H93A 103.5 . .
C94 C93 C92 118.2(6) . .
C94 C93 H93 120.3 . .
C92 C93 H93 121.5 . .
C90 C93 H93A 111.8 . .
C92 C93 H93B 126.1 . .
C90 C93 H93B 110.6 . .
H93A C93 H93B 109.0 . .
C92 C93 H93C 126.7 . .
C90 C93 H93C 110.2 . .
H93A C93 H93C 108.2 . .
H93B C93 H93C 106.8 . .
C93 C94 C91' 121.1(5) . 3_757
C90 C94 C91 60.47(14) . 3_757
C93 C94 C91 121.1(5) . 3_757
C93 C94 H94 120.2 . .
C91' C94 H94 118.7 3_757 .
C91 C94 H94 118.7 3_757 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C71 C72 1.3900 .
C71 C76 1.3900 .
C71 C77 1.566(9) .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C81 C82 1.3900 .
C81 C86 1.3900 .
C81 C87 1.436(12) .
C82 C83 1.3900 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C1 N1 1.476(3) .
C1 C2 1.556(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C5 1.515(3) .
C2 C4 1.541(3) .
C2 C3 1.555(4) .
C3 N2 1.478(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N3 1.359(3) .
C5 C6 1.385(4) .
C6 C7 1.371(5) .
C6 H6 0.9500 .
C7 C8 1.374(5) .
C7 H7 0.9500 .
C8 C9 1.373(4) .
C8 H8 0.9500 .
C9 N3 1.336(3) .
C9 H9 0.9500 .
C10 Si1 1.854(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 Si1 1.870(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.496(5) .
C12 C14 1.502(5) .
C12 C15 1.518(5) .
C12 Si1 1.906(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 Si2 1.873(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 Si2 1.868(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.512(5) .
C18 C20 1.528(5) .
C18 C21 1.534(5) .
C18 Si2 1.904(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 N4 1.480(3) .
C22 C23 1.534(3) .
C22 C28 1.536(3) .
C22 C27 1.538(3) .
C23 C24 1.537(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C31 1.525(4) .
C24 C25 1.531(4) .
C24 H24 1.0000 .
C25 C26 1.526(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C30 1.530(4) .
C26 C27 1.537(4) .
C26 H26 1.0000 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.534(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C31 1.520(4) .
C29 C30 1.532(4) .
C29 H29 1.0000 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.386(4) .
C32 C37 1.388(4) .
C32 N8 1.413(3) .
C33 C34 1.385(4) .
C33 H33 0.9500 .
C34 C35 1.374(4) .
C34 H34 0.9500 .
C35 C36 1.360(5) .
C35 H35 0.9500 .
C36 C37 1.384(4) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C43 1.390(4) .
C38 C39 1.394(4) .
C38 N8 1.420(3) .
C39 C40 1.381(4) .
C39 H39 0.9500 .
C40 C41 1.387(4) .
C40 H40 0.9500 .
C41 C42 1.378(4) .
C41 H41 0.9500 .
C42 C43 1.384(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
N1 Si1 1.738(2) .
N1 Zr 2.047(2) .
N2 Si2 1.738(2) .
N2 Zr 2.046(2) .
N3 Zr 2.320(2) .
N4 N5 1.374(3) .
N4 Zr 2.153(2) .
N5 N6 1.262(3) .
N6 N7 1.398(3) .
N7 N8 1.415(3) .
N7 Zr 2.151(2) .
C90 C94 1.369(5) .
C90 C92 1.376(5) .
C90 C91' 1.3889(10) 3_757
C90 C91 1.3890(10) 3_757
C90 C91 1.3900(10) .
C90 C93 1.393(10) .
C91 C90 1.3889(10) 3_757
C91 C94 1.3890(10) 3_757
C91 C92 1.3907(10) .
C91 H91 0.9303 .
C91 H91A 0.9227 .
C92 C93 1.3911(10) .
C92 H92 0.9295 .
C92 H91A 1.2203 .
C92 H93A 1.1107 .
C93 C94 1.3888(10) .
C93 H93 0.9293 .
C93 H93A 0.9541 .
C93 H93B 0.9720 .
C93 H93C 0.9807 .
C94 C91' 1.3889(10) 3_757
C94 C91 1.3890(10) 3_757
C94 H94 0.9300 .
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_4
C76 C71 C72 C73 0.0 . .
C77 C71 C72 C73 180.0 . .
C71 C72 C73 C74 0.0 . .
C72 C73 C74 C75 0.0 . .
C73 C74 C75 C76 0.0 . .
C74 C75 C76 C71 0.0 . .
C72 C71 C76 C75 0.0 . .
C77 C71 C76 C75 180.0 . .
C86 C81 C82 C83 0.0 . .
C87 C81 C82 C83 180.0 . .
C81 C82 C83 C84 0.0 . .
C82 C83 C84 C85 0.0 . .
C83 C84 C85 C86 175.3(12) . 3_556
C83 C84 C85 C86 0.0 . .
C83 C84 C85 C85 9(2) . 3_556
C86 C85 C86 C85 0.0(3) 3_556 3_556
C84 C85 C86 C85 176.8(8) . 3_556
C86 C85 C86 C81 -176.8(8) 3_556 .
C84 C85 C86 C81 0.0 . .
C85 C85 C86 C81 -176.8(8) 3_556 .
C84 C85 C86 C86 176.8(8) . 3_556
C85 C85 C86 C86 0.0(3) 3_556 3_556
C82 C81 C86 C85 -170(2) . 3_556
C87 C81 C86 C85 10(2) . 3_556
C82 C81 C86 C85 0.0 . .
C87 C81 C86 C85 180.0 . .
C82 C81 C86 C86 -4.5(12) . 3_556
C87 C81 C86 C86 175.5(12) . 3_556
N1 C1 C2 C5 -54.9(3) . .
N1 C1 C2 C4 -175.1(2) . .
N1 C1 C2 C3 71.2(3) . .
C5 C2 C3 N2 50.8(3) . .
C4 C2 C3 N2 171.4(2) . .
C1 C2 C3 N2 -75.0(3) . .
C4 C2 C5 N3 -178.4(2) . .
C3 C2 C5 N3 -61.6(3) . .
C1 C2 C5 N3 65.2(3) . .
C4 C2 C5 C6 1.6(4) . .
C3 C2 C5 C6 118.4(3) . .
C1 C2 C5 C6 -114.9(3) . .
N3 C5 C6 C7 -0.2(5) . .
C2 C5 C6 C7 179.8(4) . .
C5 C6 C7 C8 0.4(7) . .
C6 C7 C8 C9 0.0(8) . .
C7 C8 C9 N3 -0.6(7) . .
N4 C22 C23 C24 -177.3(2) . .
C28 C22 C23 C24 -58.7(3) . .
C27 C22 C23 C24 59.2(3) . .
C22 C23 C24 C31 59.8(3) . .
C22 C23 C24 C25 -60.0(3) . .
C31 C24 C25 C26 -60.2(3) . .
C23 C24 C25 C26 59.6(3) . .
C24 C25 C26 C30 60.2(3) . .
C24 C25 C26 C27 -59.5(3) . .
C25 C26 C27 C22 60.4(3) . .
C30 C26 C27 C22 -59.4(3) . .
N4 C22 C27 C26 176.4(2) . .
C23 C22 C27 C26 -59.7(3) . .
C28 C22 C27 C26 58.3(3) . .
N4 C22 C28 C29 -179.8(2) . .
C23 C22 C28 C29 58.6(3) . .
C27 C22 C28 C29 -59.0(3) . .
C22 C28 C29 C31 -59.5(3) . .
C22 C28 C29 C30 60.4(3) . .
C25 C26 C30 C29 -59.5(3) . .
C27 C26 C30 C29 60.1(3) . .
C31 C29 C30 C26 59.0(3) . .
C28 C29 C30 C26 -60.6(3) . .
C30 C29 C31 C24 -59.3(3) . .
C28 C29 C31 C24 60.0(3) . .
C25 C24 C31 C29 59.8(3) . .
C23 C24 C31 C29 -60.4(3) . .
C37 C32 C33 C34 0.2(4) . .
N8 C32 C33 C34 178.5(3) . .
C32 C33 C34 C35 -0.3(5) . .
C33 C34 C35 C36 -0.5(5) . .
C34 C35 C36 C37 1.4(6) . .
C35 C36 C37 C32 -1.5(6) . .
C33 C32 C37 C36 0.7(5) . .
N8 C32 C37 C36 -177.5(3) . .
C43 C38 C39 C40 -0.1(4) . .
N8 C38 C39 C40 176.8(2) . .
C38 C39 C40 C41 -0.1(4) . .
C39 C40 C41 C42 0.4(4) . .
C40 C41 C42 C43 -0.4(4) . .
C41 C42 C43 C38 0.2(4) . .
C39 C38 C43 C42 0.1(4) . .
N8 C38 C43 C42 -176.8(2) . .
C2 C1 N1 Si1 155.4(2) . .
C2 C1 N1 Zr -20.9(3) . .
C2 C3 N2 Si2 -155.3(2) . .
C2 C3 N2 Zr 25.3(3) . .
C8 C9 N3 C5 0.8(5) . .
C8 C9 N3 Zr -178.0(3) . .
C6 C5 N3 C9 -0.4(4) . .
C2 C5 N3 C9 179.6(3) . .
C6 C5 N3 Zr 178.7(2) . .
C2 C5 N3 Zr -1.3(3) . .
C23 C22 N4 N5 -67.9(3) . .
C28 C22 N4 N5 172.6(2) . .
C27 C22 N4 N5 53.7(3) . .
C23 C22 N4 Zr 110.0(2) . .
C28 C22 N4 Zr -9.5(3) . .
C27 C22 N4 Zr -128.49(19) . .
C22 N4 N5 N6 -175.6(2) . .
Zr N4 N5 N6 6.4(3) . .
N4 N5 N6 N7 0.0(3) . .
N5 N6 N7 N8 175.6(2) . .
N5 N6 N7 Zr -6.3(3) . .
C33 C32 N8 N7 34.6(3) . .
C37 C32 N8 N7 -147.2(3) . .
C33 C32 N8 C38 -170.8(2) . .
C37 C32 N8 C38 7.4(4) . .
N6 N7 N8 C32 68.5(3) . .
Zr N7 N8 C32 -109.3(2) . .
N6 N7 N8 C38 -87.3(2) . .
Zr N7 N8 C38 94.8(2) . .
C43 C38 N8 C32 -123.9(3) . .
C39 C38 N8 C32 59.3(3) . .
C43 C38 N8 N7 30.9(3) . .
C39 C38 N8 N7 -145.9(2) . .
C1 N1 Si1 C10 170.4(2) . .
Zr N1 Si1 C10 -14.4(2) . .
C1 N1 Si1 C11 51.4(2) . .
Zr N1 Si1 C11 -133.43(17) . .
C1 N1 Si1 C12 -70.2(2) . .
Zr N1 Si1 C12 105.06(18) . .
C13 C12 Si1 N1 74.2(4) . .
C14 C12 Si1 N1 -48.2(3) . .
C15 C12 Si1 N1 -165.8(4) . .
C13 C12 Si1 C10 -167.2(4) . .
C14 C12 Si1 C10 70.4(3) . .
C15 C12 Si1 C10 -47.2(4) . .
C13 C12 Si1 C11 -47.5(4) . .
C14 C12 Si1 C11 -170.0(3) . .
C15 C12 Si1 C11 72.5(4) . .
C3 N2 Si2 C17 -57.3(2) . .
Zr N2 Si2 C17 121.89(19) . .
C3 N2 Si2 C16 -177.25(19) . .
Zr N2 Si2 C16 1.9(2) . .
C3 N2 Si2 C18 62.9(2) . .
Zr N2 Si2 C18 -117.88(19) . .
C19 C18 Si2 N2 58.4(3) . .
C20 C18 Si2 N2 176.8(2) . .
C21 C18 Si2 N2 -64.5(3) . .
C19 C18 Si2 C17 179.0(3) . .
C20 C18 Si2 C17 -62.6(3) . .
C21 C18 Si2 C17 56.0(3) . .
C19 C18 Si2 C16 -62.3(3) . .
C20 C18 Si2 C16 56.1(3) . .
C21 C18 Si2 C16 174.8(3) . .
C3 N2 Zr N1 15.8(2) . .
Si2 N2 Zr N1 -163.39(17) . .
C3 N2 Zr N7 -153.61(16) . .
Si2 N2 Zr N7 27.2(2) . .
C3 N2 Zr N4 134.16(18) . .
Si2 N2 Zr N4 -45.06(19) . .
C3 N2 Zr N3 -64.03(18) . .
Si2 N2 Zr N3 116.75(19) . .
C1 N1 Zr N2 -18.0(2) . .
Si1 N1 Zr N2 166.59(15) . .
C1 N1 Zr N7 151.35(17) . .
Si1 N1 Zr N7 -24.1(2) . .
C1 N1 Zr N4 -131.23(18) . .
Si1 N1 Zr N4 53.37(18) . .
C1 N1 Zr N3 61.04(18) . .
Si1 N1 Zr N3 -114.37(17) . .
N6 N7 Zr N2 -84.3(2) . .
N8 N7 Zr N2 93.3(2) . .
N6 N7 Zr N1 108.01(18) . .
N8 N7 Zr N1 -74.4(2) . .
N6 N7 Zr N4 6.94(17) . .
N8 N7 Zr N4 -175.5(2) . .
N6 N7 Zr N3 -167.42(18) . .
N8 N7 Zr N3 10.2(2) . .
N5 N4 Zr N2 115.42(18) . .
C22 N4 Zr N2 -62.2(2) . .
N5 N4 Zr N1 -127.81(18) . .
C22 N4 Zr N1 54.6(2) . .
N5 N4 Zr N7 -7.01(17) . .
C22 N4 Zr N7 175.4(2) . .
N5 N4 Zr N3 10.9(4) . .
C22 N4 Zr N3 -166.8(2) . .
C9 N3 Zr N2 -124.4(3) . .
C5 N3 Zr N2 56.72(18) . .
C9 N3 Zr N1 125.3(3) . .
C5 N3 Zr N1 -53.65(18) . .
C9 N3 Zr N7 0.2(3) . .
C5 N3 Zr N7 -178.76(18) . .
C9 N3 Zr N4 -16.4(4) . .
C5 N3 Zr N4 164.7(2) . .
