#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:19:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178778 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/32/4103251.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_4103251
loop_
_publ_author_name
'Shaoguang Zhang'
'Wen-Xiong Zhang'
'Jing Zhao'
'Zhenfeng Xi'
_publ_contact_author_address
;
Beijing National Laboratory for Molecular Sciences (BNLMS),
Key Laboratory of Bioorganic Chemistry and Molecular Engineering of Ministry 
of Education, College of Chemistry, Peking University,
Beijing 100871, China,
;
_publ_contact_author_email       zfxi@pku.edu.cn
_publ_contact_author_name        'Zhenfeng Xi'
_publ_section_title
;
 Cleavage and Reorganization of Zr-C/Si-C Bonds Leading to Zr/Si-N
 Organometallic and Heterocyclic Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14042
_journal_page_last               14045
_journal_paper_doi               10.1021/ja1074932
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C44 H56 N Si Zr'
_chemical_formula_weight         718.21
_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           SHELXL-97
_cell_angle_alpha                97.37(3)
_cell_angle_beta                 92.83(3)
_cell_angle_gamma                109.00(3)
_cell_formula_units_Z            2
_cell_length_a                   10.347(2)
_cell_length_b                   11.153(2)
_cell_length_c                   18.713(4)
_cell_measurement_reflns_used    14573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.10
_cell_volume                     2015.4(8)
_computing_cell_refinement       Rapid-AUTO
_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Ω
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14573
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
                                  HIGASHI, T. (1995). Abscor-empirical 
                                  Absorption Correction based on Fourier 
                                  Series Approximation. 
                                  Rigaku Corporation,Tokyo,Japan. 
;
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.347
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0152(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                5276
_reflns_number_total             9078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1074932_si_006.cif
_cod_data_source_block           zsg43b
_cod_original_cell_volume        2015.4(7)
_cod_database_code               4103251
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
Zr1 Zr -0.14933(3) -0.07103(3) 0.715882(15) 0.03866(11) Uani 1 1 d .
Si1 Si 0.51778(8) 0.38256(7) 0.81296(5) 0.0439(2) Uani 1 1 d .
N1 N 0.4237(2) 0.4577(2) 0.76474(13) 0.0457(6) Uani 1 1 d .
C1 C -0.0593(4) -0.1523(3) 0.82044(18) 0.0566(9) Uani 1 1 d .
H1 H 0.0226 -0.1036 0.8536 0.068 Uiso 1 1 calc R
C2 C -0.0623(4) -0.2385(3) 0.75884(19) 0.0611(9) Uani 1 1 d .
H2 H 0.0156 -0.2620 0.7419 0.073 Uiso 1 1 calc R
C3 C -0.2010(5) -0.2999(3) 0.7327(2) 0.0840(14) Uani 1 1 d .
H3 H -0.2355 -0.3737 0.6940 0.101 Uiso 1 1 calc R
C4 C -0.2817(4) -0.2546(4) 0.7781(3) 0.0823(13) Uani 1 1 d .
H4 H -0.3819 -0.2903 0.7767 0.099 Uiso 1 1 calc R
C5 C -0.1931(4) -0.1608(3) 0.8329(2) 0.0722(11) Uani 1 1 d .
H5 H -0.2213 -0.1203 0.8761 0.087 Uiso 1 1 calc R
C6 C -0.2227(3) 0.0295(3) 0.61353(17) 0.0559(9) Uani 1 1 d .
H6 H -0.1636 0.0696 0.5778 0.067 Uiso 1 1 calc R
C7 C -0.3124(4) -0.0967(3) 0.60344(19) 0.0654(10) Uani 1 1 d .
H7 H -0.3254 -0.1596 0.5597 0.078 Uiso 1 1 calc R
C8 C -0.3932(3) -0.1134(3) 0.6612(2) 0.0702(11) Uani 1 1 d .
H8 H -0.4735 -0.1884 0.6646 0.084 Uiso 1 1 calc R
C9 C -0.3513(3) 0.0038(3) 0.70779(19) 0.0605(9) Uani 1 1 d .
H9 H -0.3992 0.0249 0.7489 0.073 Uiso 1 1 calc R
C10 C -0.2458(3) 0.0934(3) 0.67767(18) 0.0535(9) Uani 1 1 d .
H10 H -0.2086 0.1861 0.6941 0.064 Uiso 1 1 calc R
C11 C 0.0224(3) 0.1044(2) 0.77511(14) 0.0328(6) Uani 1 1 d .
C12 C 0.1324(3) 0.1327(2) 0.73532(14) 0.0325(6) Uani 1 1 d .
C13 C 0.1280(3) 0.0535(2) 0.66272(14) 0.0356(6) Uani 1 1 d .
C14 C 0.0190(3) -0.0551(2) 0.64052(14) 0.0391(7) Uani 1 1 d .
C15 C 0.2684(3) 0.2385(2) 0.76093(14) 0.0349(7) Uani 1 1 d .
C16 C 0.3759(3) 0.2220(2) 0.79842(14) 0.0365(7) Uani 1 1 d .
C17 C 0.3022(3) 0.3786(2) 0.74470(14) 0.0367(7) Uani 1 1 d .
C18 C 0.0090(3) -0.1377(3) 0.56827(16) 0.0567(9) Uani 1 1 d .
H18A H -0.0745 -0.1432 0.5401 0.068 Uiso 1 1 calc R
H18B H 0.0857 -0.0950 0.5424 0.068 Uiso 1 1 calc R
C19 C 0.0087(5) -0.2707(4) 0.5719(2) 0.1214(19) Uani 1 1 d .
H19A H 0.0922 -0.2670 0.5983 0.182 Uiso 1 1 calc R
H19B H 0.0021 -0.3153 0.5237 0.182 Uiso 1 1 calc R
H19C H -0.0684 -0.3153 0.5960 0.182 Uiso 1 1 calc R
C20 C 0.2471(3) 0.1028(3) 0.61594(16) 0.0497(8) Uani 1 1 d .
H20A H 0.2090 0.0923 0.5662 0.060 Uiso 1 1 calc R
H20B H 0.2922 0.1940 0.6321 0.060 Uiso 1 1 calc R
C21 C 0.3544(4) 0.0367(4) 0.61764(19) 0.0757(11) Uani 1 1 d .
H21A H 0.3995 0.0535 0.6658 0.114 Uiso 1 1 calc R
H21B H 0.4209 0.0691 0.5847 0.114 Uiso 1 1 calc R
H21C H 0.3106 -0.0541 0.6036 0.114 Uiso 1 1 calc R
C22 C 0.0182(3) 0.1684(2) 0.84821(14) 0.0347(6) Uani 1 1 d .
C23 C -0.0968(3) 0.2008(3) 0.86631(16) 0.0481(8) Uani 1 1 d .
H23 H -0.1708 0.1804 0.8313 0.058 Uiso 1 1 calc R
C24 C -0.1055(3) 0.2620(3) 0.93406(17) 0.0531(8) Uani 1 1 d .
H24 H -0.1833 0.2837 0.9429 0.064 Uiso 1 1 calc R
C25 C -0.0007(3) 0.2914(3) 0.98878(15) 0.0462(8) Uani 1 1 d .
C26 C 0.1114(3) 0.2555(3) 0.97304(16) 0.0545(8) Uani 1 1 d .
H26 H 0.1826 0.2727 1.0093 0.065 Uiso 1 1 calc R
C27 C 0.1220(3) 0.1948(3) 0.90553(15) 0.0491(8) Uani 1 1 d .
H27 H 0.1990 0.1710 0.8977 0.059 Uiso 1 1 calc R
C28 C -0.0108(4) 0.3623(3) 1.06226(16) 0.0674(10) Uani 1 1 d .
H28A H -0.0986 0.3213 1.0787 0.101 Uiso 1 1 calc R
H28B H -0.0008 0.4496 1.0581 0.101 Uiso 1 1 calc R
H28C H 0.0607 0.3606 1.0964 0.101 Uiso 1 1 calc R
C29 C 0.1963(3) 0.4296(3) 0.70936(16) 0.0453(8) Uani 1 1 d .
C30 C 0.2729(3) 0.5616(3) 0.68800(18) 0.0629(10) Uani 1 1 d .
H30A H 0.3379 0.5530 0.6546 0.094 Uiso 1 1 calc R
H30B H 0.3204 0.6204 0.7305 0.094 Uiso 1 1 calc R
H30C H 0.2080 0.5938 0.6656 0.094 Uiso 1 1 calc R
C31 C 0.1104(4) 0.3444(3) 0.64133(19) 0.0779(12) Uani 1 1 d .
H31A H 0.1703 0.3293 0.6063 0.117 Uiso 1 1 calc R
H31B H 0.0527 0.3864 0.6213 0.117 Uiso 1 1 calc R
H31C H 0.0544 0.2640 0.6537 0.117 Uiso 1 1 calc R
C32 C 0.1006(3) 0.4479(3) 0.7665(2) 0.0749(11) Uani 1 1 d .
H32A H 0.0402 0.4887 0.7478 0.112 Uiso 1 1 calc R
H32B H 0.1542 0.5007 0.8094 0.112 Uiso 1 1 calc R
H32C H 0.0473 0.3659 0.7780 0.112 Uiso 1 1 calc R
C33 C 0.5561(4) 0.4648(3) 0.90761(19) 0.0830(12) Uani 1 1 d .
H33A H 0.6109 0.5531 0.9087 0.124 Uiso 1 1 calc R
H33B H 0.6055 0.4239 0.9351 0.124 Uiso 1 1 calc R
H33C H 0.4718 0.4602 0.9282 0.124 Uiso 1 1 calc R
C34 C 0.6766(3) 0.3789(3) 0.7723(2) 0.0674(10) Uani 1 1 d .
H34A H 0.6533 0.3341 0.7236 0.101 Uiso 1 1 calc R
H34B H 0.7223 0.3357 0.8004 0.101 Uiso 1 1 calc R
H34C H 0.7363 0.4651 0.7720 0.101 Uiso 1 1 calc R
C35 C 0.3887(3) 0.1057(2) 0.82425(14) 0.0368(7) Uani 1 1 d .
C36 C 0.3010(3) -0.0206(3) 0.80043(16) 0.0470(8) Uani 1 1 d .
H36 H 0.2288 -0.0355 0.7652 0.056 Uiso 1 1 calc R
C37 C 0.3199(3) -0.1237(3) 0.82839(17) 0.0504(8) Uani 1 1 d .
H37 H 0.2594 -0.2059 0.8113 0.061 Uiso 1 1 calc R
C38 C 0.4251(3) -0.1089(3) 0.88061(16) 0.0472(8) Uani 1 1 d .
C39 C 0.5162(3) 0.0144(3) 0.90329(17) 0.0533(9) Uani 1 1 d .
H39 H 0.5908 0.0278 0.9369 0.064 Uiso 1 1 calc R
C40 C 0.4960(3) 0.1186(3) 0.87565(16) 0.0476(8) Uani 1 1 d .
H40 H 0.5574 0.2004 0.8925 0.057 Uiso 1 1 calc R
C41 C 0.4440(4) -0.2238(3) 0.91082(18) 0.0665(10) Uani 1 1 d .
H41A H 0.5344 -0.1990 0.9355 0.100 Uiso 1 1 calc R
H41B H 0.4327 -0.2923 0.8718 0.100 Uiso 1 1 calc R
H41C H 0.3768 -0.2521 0.9441 0.100 Uiso 1 1 calc R
C42 C 0.3084(9) 0.6537(9) 0.4560(5) 0.235(4) Uani 1 1 d .
H42A H 0.2534 0.6206 0.4105 0.352 Uiso 1 1 calc R
H42B H 0.3419 0.7458 0.4622 0.352 Uiso 1 1 calc R
H42C H 0.2535 0.6260 0.4946 0.352 Uiso 1 1 calc R
C43 C 0.4197(10) 0.6082(8) 0.4574(5) 0.217(4) Uani 1 1 d .
H43A H 0.4219 0.5742 0.4072 0.261 Uiso 1 1 calc R
H43B H 0.4997 0.6853 0.4683 0.261 Uiso 1 1 calc R
C44 C 0.4500(9) 0.5254(9) 0.4946(5) 0.190(4) Uani 1 1 d .
H44A H 0.3699 0.4490 0.4808 0.228 Uiso 1 1 calc R
H44B H 0.4391 0.5581 0.5437 0.228 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
C14 Zr1 C11 78.59(10) . .
C14 Zr1 C9 129.56(11) . .
C11 Zr1 C9 103.76(11) . .
C14 Zr1 C3 98.96(15) . .
C11 Zr1 C3 127.83(11) . .
C9 Zr1 C3 115.76(15) . .
C14 Zr1 C10 100.56(11) . .
C11 Zr1 C10 83.67(10) . .
C9 Zr1 C10 32.81(10) . .
C3 Zr1 C10 145.79(13) . .
C14 Zr1 C1 101.57(11) . .
C11 Zr1 C1 75.92(10) . .
C9 Zr1 C1 128.24(12) . .
C3 Zr1 C1 53.25(12) . .
C10 Zr1 C1 146.06(12) . .
C14 Zr1 C2 82.49(11) . .
C11 Zr1 C2 97.12(11) . .
C9 Zr1 C2 144.36(12) . .
C3 Zr1 C2 32.50(11) . .
C10 Zr1 C2 176.95(11) . .
C1 Zr1 C2 32.15(10) . .
C14 Zr1 C4 130.75(14) . .
C11 Zr1 C4 122.86(12) . .
C9 Zr1 C4 90.91(14) . .
C3 Zr1 C4 31.92(13) . .
C10 Zr1 C4 123.70(13) . .
C1 Zr1 C4 53.25(11) . .
C2 Zr1 C4 53.45(13) . .
C14 Zr1 C5 133.02(12) . .
C11 Zr1 C5 90.45(12) . .
C9 Zr1 C5 97.40(13) . .
C3 Zr1 C5 53.36(14) . .
C10 Zr1 C5 123.69(13) . .
C1 Zr1 C5 32.02(11) . .
C2 Zr1 C5 53.43(13) . .
C4 Zr1 C5 32.49(12) . .
C14 Zr1 C6 76.55(11) . .
C11 Zr1 C6 99.06(10) . .
C9 Zr1 C6 53.13(11) . .
C3 Zr1 C6 131.49(12) . .
C10 Zr1 C6 31.84(10) . .
C1 Zr1 C6 174.94(10) . .
C2 Zr1 C6 150.30(12) . .
C4 Zr1 C6 131.47(12) . .
C5 Zr1 C6 150.37(13) . .
C14 Zr1 C8 118.66(11) . .
C11 Zr1 C8 135.08(11) . .
C9 Zr1 C8 32.22(10) . .
C3 Zr1 C8 92.24(14) . .
C10 Zr1 C8 53.68(11) . .
C1 Zr1 C8 131.33(12) . .
C2 Zr1 C8 124.74(12) . .
C4 Zr1 C8 79.07(13) . .
C5 Zr1 C8 101.34(14) . .
C6 Zr1 C8 52.92(11) . .
C14 Zr1 C7 87.08(11) . .
C11 Zr1 C7 130.73(11) . .
C9 Zr1 C7 52.76(12) . .
C3 Zr1 C7 100.73(13) . .
C10 Zr1 C7 52.85(11) . .
C1 Zr1 C7 153.33(11) . .
C2 Zr1 C7 127.60(12) . .
C4 Zr1 C7 102.17(13) . .
C5 Zr1 C7 130.64(13) . .
C6 Zr1 C7 31.71(10) . .
C8 Zr1 C7 31.70(11) . .
N1 Si1 C33 108.17(15) . .
N1 Si1 C34 113.37(14) . .
C33 Si1 C34 111.36(17) . .
N1 Si1 C16 94.29(11) . .
C33 Si1 C16 114.84(16) . .
C34 Si1 C16 113.66(14) . .
C17 N1 Si1 109.42(18) . .
C5 C1 C2 109.0(3) . .
C5 C1 Zr1 74.18(19) . .
C2 C1 Zr1 74.03(18) . .
C5 C1 H1 125.2 . .
C2 C1 H1 125.2 . .
Zr1 C1 H1 125.2 . .
C1 C2 C3 106.8(4) . .
C1 C2 Zr1 73.82(18) . .
C3 C2 Zr1 72.8(2) . .
C1 C2 H2 126.2 . .
C3 C2 H2 126.2 . .
Zr1 C2 H2 126.2 . .
C4 C3 C2 109.0(4) . .
C4 C3 Zr1 75.0(2) . .
C2 C3 Zr1 74.67(19) . .
C4 C3 H3 125.0 . .
C2 C3 H3 125.0 . .
Zr1 C3 H3 125.0 . .
C3 C4 C5 107.7(4) . .
C3 C4 Zr1 73.0(2) . .
C5 C4 Zr1 73.77(18) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Zr1 C4 H4 125.9 . .
C1 C5 C4 107.5(4) . .
C1 C5 Zr1 73.80(19) . .
C4 C5 Zr1 73.7(2) . .
C1 C5 H5 125.9 . .
C4 C5 H5 125.9 . .
Zr1 C5 H5 125.9 . .
C10 C6 C7 108.6(3) . .
C10 C6 Zr1 73.01(17) . .
C7 C6 Zr1 74.73(18) . .
C10 C6 H6 125.4 . .
C7 C6 H6 125.4 . .
Zr1 C6 H6 125.4 . .
C6 C7 C8 108.9(3) . .
C6 C7 Zr1 73.56(18) . .
C8 C7 Zr1 73.70(18) . .
C6 C7 H7 125.3 . .
C8 C7 H7 125.3 . .
Zr1 C7 H7 125.3 . .
C7 C8 C9 107.0(3) . .
C7 C8 Zr1 74.59(19) . .
C9 C8 Zr1 71.88(18) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
Zr1 C8 H8 126.2 . .
C8 C9 C10 108.6(3) . .
C8 C9 Zr1 75.9(2) . .
C10 C9 Zr1 74.40(18) . .
C8 C9 H9 125.2 . .
C10 C9 H9 125.2 . .
Zr1 C9 H9 125.2 . .
C6 C10 C9 107.0(3) . .
C6 C10 Zr1 75.15(18) . .
C9 C10 Zr1 72.79(18) . .
C6 C10 H10 126.0 . .
C9 C10 H10 126.0 . .
Zr1 C10 H10 126.0 . .
C12 C11 C22 125.7(2) . .
C12 C11 Zr1 109.79(18) . .
C22 C11 Zr1 124.30(19) . .
C11 C12 C13 120.9(2) . .
C11 C12 C15 123.8(2) . .
C13 C12 C15 115.2(2) . .
C14 C13 C12 119.4(2) . .
C14 C13 C20 122.8(3) . .
C12 C13 C20 117.8(2) . .
C13 C14 C18 121.6(3) . .
C13 C14 Zr1 110.8(2) . .
C18 C14 Zr1 126.9(2) . .
C16 C15 C12 124.5(2) . .
C16 C15 C17 112.1(2) . .
C12 C15 C17 123.3(2) . .
C15 C16 C35 130.1(2) . .
C15 C16 Si1 106.14(18) . .
C35 C16 Si1 123.78(19) . .
N1 C17 C29 118.1(2) . .
N1 C17 C15 117.9(2) . .
C29 C17 C15 124.0(2) . .
C19 C18 C14 115.6(3) . .
C19 C18 H18A 108.4 . .
C14 C18 H18A 108.4 . .
C19 C18 H18B 108.4 . .
C14 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
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 . .
C21 C20 C13 115.0(2) . .
C21 C20 H20A 108.5 . .
C13 C20 H20A 108.5 . .
C21 C20 H20B 108.5 . .
C13 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 115.2(3) . .
C23 C22 C11 120.5(2) . .
C27 C22 C11 124.2(3) . .
C24 C23 C22 122.8(3) . .
C24 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
C25 C24 C23 121.2(3) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C26 C25 C24 117.0(3) . .
C26 C25 C28 122.8(3) . .
C24 C25 C28 120.2(3) . .
C25 C26 C27 122.6(3) . .
C25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C26 C27 C22 121.1(3) . .
C26 C27 H27 119.4 . .
C22 C27 H27 119.4 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C31 C29 C32 109.3(3) . .
C31 C29 C30 107.2(3) . .
C32 C29 C30 108.3(3) . .
C31 C29 C17 115.4(3) . .
C32 C29 C17 107.6(2) . .
C30 C29 C17 108.9(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Si1 C33 H33A 109.5 . .
Si1 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si1 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si1 C34 H34A 109.5 . .
Si1 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si1 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C40 C35 C36 115.4(2) . .
C40 C35 C16 119.2(2) . .
C36 C35 C16 125.4(2) . .
C37 C36 C35 121.4(3) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C38 C37 C36 122.4(3) . .
C38 C37 H37 118.8 . .
C36 C37 H37 118.8 . .
C37 C38 C39 117.4(3) . .
C37 C38 C41 121.6(3) . .
C39 C38 C41 121.0(3) . .
C38 C39 C40 120.1(3) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C35 C40 C39 123.2(3) . .
C35 C40 H40 118.4 . .
C39 C40 H40 118.4 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C42 132.2(11) . .
C44 C43 H43A 104.2 . .
C42 C43 H43A 104.2 . .
C44 C43 H43B 104.2 . .
C42 C43 H43B 104.2 . .
H43A C43 H43B 105.5 . .
C43 C44 C44 140.9(13) . 2_666
C43 C44 H44A 101.8 . .
C44 C44 H44A 101.8 2_666 .
C43 C44 H44B 101.8 . .
C44 C44 H44B 101.8 2_666 .
H44A C44 H44B 104.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C14 2.272(3) .
Zr1 C11 2.280(3) .
Zr1 C9 2.494(3) .
Zr1 C3 2.497(3) .
Zr1 C10 2.515(3) .
Zr1 C1 2.518(3) .
Zr1 C2 2.521(3) .
Zr1 C4 2.523(3) .
Zr1 C5 2.523(3) .
Zr1 C6 2.542(3) .
Zr1 C8 2.546(3) .
Zr1 C7 2.557(3) .
Si1 N1 1.761(2) .
Si1 C33 1.847(3) .
Si1 C34 1.854(3) .
Si1 C16 1.887(3) .
N1 C17 1.283(3) .
C1 C5 1.390(5) .
C1 C2 1.395(5) .
C1 H1 0.9800 .
C2 C3 1.404(5) .
C2 H2 0.9800 .
C3 C4 1.380(6) .
C3 H3 0.9800 .
C4 C5 1.412(5) .
C4 H4 0.9800 .
C5 H5 0.9800 .
C6 C10 1.387(4) .
C6 C7 1.393(4) .
C6 H6 0.9800 .
C7 C8 1.394(5) .
C7 H7 0.9800 .
C8 C9 1.399(5) .
C8 H8 0.9800 .
C9 C10 1.415(4) .
C9 H9 0.9800 .
C10 H10 0.9800 .
C11 C12 1.364(4) .
C11 C22 1.469(4) .
C12 C13 1.513(4) .
C12 C15 1.520(3) .
C13 C14 1.359(4) .
C13 C20 1.541(4) .
C14 C18 1.514(4) .
C15 C16 1.361(3) .
C15 C17 1.559(3) .
C16 C35 1.484(3) .
C17 C29 1.546(4) .
C18 C19 1.493(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.522(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.396(4) .
C22 C27 1.411(4) .
C23 C24 1.382(4) .
C23 H23 0.9300 .
C24 C25 1.380(4) .
C24 H24 0.9300 .
C25 C26 1.377(4) .
C25 C28 1.522(4) .
C26 C27 1.381(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C31 1.530(4) .
C29 C32 1.531(4) .
C29 C30 1.543(4) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C40 1.390(4) .
C35 C36 1.405(4) .
C36 C37 1.387(4) .
C36 H36 0.9300 .
C37 C38 1.380(4) .
C37 H37 0.9300 .
C38 C39 1.388(4) .
C38 C41 1.529(4) .
C39 C40 1.402(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C43 1.403(9) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.329(9) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C44 1.351(13) 2_666
C44 H44A 0.9700 .
C44 H44B 0.9700 .
