#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/15/7011516.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_7011516
loop_
_publ_author_name
'Jia, Li'
'Zhao, Jiquan'
'Ding, Errun'
'Brennessel, William W.'
_publ_section_title
;
 Synthesis, structures, and alkene hydrosilation activities of neutral
 tripodal amidozirconium alkyls
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2608
_journal_paper_doi               10.1039/b200789d
_journal_year                    2002
_chemical_formula_moiety         'C32 H38 F3 N3 Si3 Zr'
_chemical_formula_sum            'C32 H38 F3 N3 Si3 Zr'
_chemical_formula_weight         697.14
_chemical_name_common            1b
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   11.6166(6)
_cell_length_b                   14.3844(8)
_cell_length_c                   20.310(1)
_cell_measurement_reflns_used    3883
_cell_measurement_temperature    173(2)
_cell_volume                     3393.8(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25607
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.890234
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0271P)²+1.1603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                5717
_reflns_number_total             5994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200789d.txt
_cod_data_source_block           1b
_cod_original_cell_volume        3393.7(3)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7011516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.144436(16) 0.549736(13) 0.048290(9) 0.03124(6) Uani 1 1 d . . .
C1 C -0.02491(17) 0.44876(15) 0.13711(10) 0.0319(4) Uani 1 1 d . . .
H1A H -0.0802 0.4147 0.1661 0.038 Uiso 1 1 calc R . .
Si1 Si -0.08795(4) 0.43531(4) 0.05136(3) 0.03345(12) Uani 1 1 d . . .
C2 C -0.1414(2) 0.31428(16) 0.03721(12) 0.0467(5) Uani 1 1 d . . .
H2A H -0.0757 0.2717 0.0343 0.070 Uiso 1 1 calc R . .
H2B H -0.1853 0.3121 -0.0040 0.070 Uiso 1 1 calc R . .
H2C H -0.1911 0.2956 0.0739 0.070 Uiso 1 1 calc R . .
C3 C -0.2102(2) 0.51506(18) 0.03272(12) 0.0457(6) Uani 1 1 d . . .
H3A H -0.2415 0.5004 -0.0109 0.068 Uiso 1 1 calc R . .
H3B H -0.1830 0.5795 0.0333 0.068 Uiso 1 1 calc R . .
H3C H -0.2706 0.5071 0.0660 0.068 Uiso 1 1 calc R . .
N1 N 0.03011(14) 0.46119(13) 0.00083(8) 0.0345(4) Uani 1 1 d . . .
C4 C 0.04379(18) 0.41986(14) -0.06204(10) 0.0331(5) Uani 1 1 d . . .
C5 C 0.1504(2) 0.38328(15) -0.08085(11) 0.0383(5) Uani 1 1 d . . .
H5A H 0.2131 0.3853 -0.0509 0.046 Uiso 1 1 calc R . .
C6 C 0.1660(2) 0.34388(17) -0.14304(11) 0.0427(6) Uani 1 1 d . . .
H6A H 0.2394 0.3214 -0.1562 0.051 Uiso 1 1 calc R . .
F1 F 0.08913(15) 0.29673(12) -0.24452(7) 0.0650(4) Uani 1 1 d . . .
C7 C 0.0747(2) 0.33824(18) -0.18436(11) 0.0470(6) Uani 1 1 d . . .
C8 C -0.0328(2) 0.37122(18) -0.16767(12) 0.0474(6) Uani 1 1 d . . .
H8A H -0.0958 0.3652 -0.1972 0.057 Uiso 1 1 calc R . .
C9 C -0.04693(19) 0.41338(17) -0.10687(11) 0.0408(5) Uani 1 1 d . . .
H9A H -0.1199 0.4384 -0.0955 0.049 Uiso 1 1 calc R . .
Si2 Si -0.02547(5) 0.57174(4) 0.17069(3) 0.03266(13) Uani 1 1 d . . .
C10 C -0.17547(19) 0.61572(17) 0.18358(13) 0.0451(6) Uani 1 1 d . . .
H10A H -0.1731 0.6731 0.2096 0.068 Uiso 1 1 calc R . .
H10B H -0.2206 0.5687 0.2071 0.068 Uiso 1 1 calc R . .
H10C H -0.2112 0.6283 0.1408 0.068 Uiso 1 1 calc R . .
C11 C 0.0484(2) 0.58566(17) 0.25219(11) 0.0436(5) Uani 1 1 d . . .
H11A H 0.0414 0.6503 0.2669 0.065 Uiso 1 1 calc R . .
H11B H 0.1299 0.5695 0.2476 0.065 Uiso 1 1 calc R . .
H11C H 0.0123 0.5445 0.2846 0.065 Uiso 1 1 calc R . .
N2 N 0.05323(15) 0.63419(12) 0.11207(9) 0.0328(4) Uani 1 1 d . . .
C12 C 0.08801(18) 0.72711(14) 0.12645(10) 0.0310(4) Uani 1 1 d . . .
C13 C 0.02031(18) 0.80229(15) 0.10857(10) 0.0343(5) Uani 1 1 d . . .
H13A H -0.0528 0.7917 0.0890 0.041 Uiso 1 1 calc R . .
C14 C 0.0578(2) 0.89284(16) 0.11884(11) 0.0400(5) Uani 1 1 d . . .
H14A H 0.0115 0.9441 0.1059 0.048 Uiso 1 1 calc R . .
F2 F 0.19950(14) 0.99621(10) 0.15789(8) 0.0604(4) Uani 1 1 d . . .
C15 C 0.1630(2) 0.90690(15) 0.14808(12) 0.0416(5) Uani 1 1 d . . .
C16 C 0.2322(2) 0.83460(18) 0.16757(13) 0.0479(6) Uani 1 1 d . . .
H16A H 0.3042 0.8460 0.1882 0.057 Uiso 1 1 calc R . .
C17 C 0.1943(2) 0.74428(17) 0.15636(12) 0.0420(5) Uani 1 1 d . . .
H17A H 0.2414 0.6934 0.1692 0.050 Uiso 1 1 calc R . .
Si3 Si 0.11633(5) 0.38440(4) 0.14861(3) 0.03542(14) Uani 1 1 d . . .
C18 C 0.1468(2) 0.35975(17) 0.23711(12) 0.0501(6) Uani 1 1 d . . .
H18A H 0.1579 0.4185 0.2608 0.075 Uiso 1 1 calc R . .
H18B H 0.2167 0.3219 0.2406 0.075 Uiso 1 1 calc R . .
H18C H 0.0818 0.3259 0.2564 0.075 Uiso 1 1 calc R . .
C19 C 0.1227(2) 0.26813(15) 0.10685(13) 0.0493(6) Uani 1 1 d . . .
H19A H 0.1972 0.2388 0.1159 0.074 Uiso 1 1 calc R . .
H19B H 0.1136 0.2764 0.0592 0.074 Uiso 1 1 calc R . .
H19C H 0.0607 0.2284 0.1236 0.074 Uiso 1 1 calc R . .
N3 N 0.21926(14) 0.45751(13) 0.11336(8) 0.0342(4) Uani 1 1 d . . .
C20 C 0.33876(17) 0.44191(15) 0.12605(10) 0.0336(4) Uani 1 1 d . . .
C21 C 0.3927(2) 0.48019(17) 0.18038(12) 0.0462(6) Uani 1 1 d . . .
H21A H 0.3499 0.5190 0.2093 0.055 Uiso 1 1 calc R . .
C22 C 0.5081(2) 0.46304(19) 0.19355(12) 0.0483(6) Uani 1 1 d . . .
H22A H 0.5443 0.4898 0.2310 0.058 Uiso 1 1 calc R . .
F3 F 0.68177(11) 0.38925(11) 0.16550(8) 0.0544(4) Uani 1 1 d . . .
C23 C 0.56851(18) 0.40708(16) 0.15174(12) 0.0404(5) Uani 1 1 d . . .
C24 C 0.5195(2) 0.36792(19) 0.09755(13) 0.0491(6) Uani 1 1 d . . .
H24A H 0.5632 0.3294 0.0690 0.059 Uiso 1 1 calc R . .
C25 C 0.4038(2) 0.38574(17) 0.08496(12) 0.0445(6) Uani 1 1 d . . .
H25A H 0.3685 0.3587 0.0473 0.053 Uiso 1 1 calc R . .
C26 C 0.2992(2) 0.60283(19) -0.00634(13) 0.0523(6) Uani 1 1 d . . .
H26A H 0.3518 0.6408 0.0209 0.063 Uiso 1 1 calc R . .
H26B H 0.3418 0.5541 -0.0307 0.063 Uiso 1 1 calc R . .
C27 C 0.22060(18) 0.65792(16) -0.04776(12) 0.0422(5) Uani 1 1 d . . .
C28 C 0.1787(2) 0.74340(18) -0.02566(12) 0.0467(6) Uani 1 1 d . . .
H28A H 0.2087 0.7691 0.0139 0.056 Uiso 1 1 calc R . .
C29 C 0.0943(2) 0.7920(2) -0.05982(13) 0.0542(6) Uani 1 1 d . . .
H29A H 0.0681 0.8501 -0.0435 0.065 Uiso 1 1 calc R . .
C30 C 0.0487(2) 0.7569(2) -0.11680(14) 0.0606(8) Uani 1 1 d . . .
H30A H -0.0091 0.7902 -0.1400 0.073 Uiso 1 1 calc R . .
C31 C 0.0877(3) 0.6722(2) -0.14024(14) 0.0657(8) Uani 1 1 d . . .
H31A H 0.0563 0.6476 -0.1797 0.079 Uiso 1 1 calc R . .
C32 C 0.1724(3) 0.6228(2) -0.10671(14) 0.0598(7) Uani 1 1 d . . .
H32A H 0.1981 0.5648 -0.1236 0.072 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'
F F 0.0171 0.0103 '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
N3 Zr1 N2 101.08(7) . . ?
N3 Zr1 N1 99.92(7) . . ?
N2 Zr1 N1 108.86(7) . . ?
N3 Zr1 C26 101.41(8) . . ?
N2 Zr1 C26 121.31(9) . . ?
N1 Zr1 C26 119.40(9) . . ?
N3 Zr1 C27 135.12(7) . . ?
N2 Zr1 C27 106.71(7) . . ?
N1 Zr1 C27 103.42(7) . . ?
C26 Zr1 C27 33.77(8) . . ?
N3 Zr1 Si3 31.14(5) . . ?
N2 Zr1 Si3 89.16(5) . . ?
N1 Zr1 Si3 76.75(5) . . ?
C26 Zr1 Si3 131.26(7) . . ?
C27 Zr1 Si3 162.82(5) . . ?
N3 Zr1 Si1 90.71(5) . . ?
N2 Zr1 Si1 81.72(5) . . ?
N1 Zr1 Si1 31.16(5) . . ?
C26 Zr1 Si1 150.44(8) . . ?
C27 Zr1 Si1 127.28(5) . . ?
Si3 Zr1 Si1 60.369(16) . . ?
N3 Zr1 Si2 79.95(5) . . ?
N2 Zr1 Si2 30.29(5) . . ?
N1 Zr1 Si2 91.54(5) . . ?
C26 Zr1 Si2 147.82(8) . . ?
C27 Zr1 Si2 136.27(5) . . ?
Si3 Zr1 Si2 60.431(15) . . ?
Si1 Zr1 Si2 60.533(15) . . ?
Si2 C1 Si3 114.44(10) . . ?
Si2 C1 Si1 115.06(11) . . ?
Si3 C1 Si1 113.35(10) . . ?
Si2 C1 H1A 104.1 . . ?
Si3 C1 H1A 104.1 . . ?
Si1 C1 H1A 104.1 . . ?
N1 Si1 C3 110.27(10) . . ?
N1 Si1 C2 111.54(10) . . ?
C3 Si1 C2 106.78(12) . . ?
N1 Si1 C1 102.33(8) . . ?
C3 Si1 C1 114.66(10) . . ?
C2 Si1 C1 111.32(11) . . ?
N1 Si1 Zr1 37.82(6) . . ?
C3 Si1 Zr1 109.03(8) . . ?
C2 Si1 Zr1 139.87(8) . . ?
C1 Si1 Zr1 68.65(6) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 N1 Si1 121.74(14) . . ?
C4 N1 Zr1 127.12(13) . . ?
Si1 N1 Zr1 111.02(9) . . ?
C9 C4 C5 117.73(19) . . ?
C9 C4 N1 122.07(19) . . ?
C5 C4 N1 120.20(19) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C6 C7 F1 118.9(2) . . ?
C6 C7 C8 122.4(2) . . ?
F1 C7 C8 118.7(2) . . ?
C7 C8 C9 118.5(2) . . ?
C7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
C8 C9 C4 121.4(2) . . ?
C8 C9 H9A 119.3 . . ?
C4 C9 H9A 119.3 . . ?
N2 Si2 C10 114.08(10) . . ?
N2 Si2 C11 107.87(10) . . ?
C10 Si2 C11 105.44(11) . . ?
N2 Si2 C1 103.45(9) . . ?
C10 Si2 C1 111.64(10) . . ?
C11 Si2 C1 114.56(10) . . ?
N2 Si2 Zr1 36.61(6) . . ?
C10 Si2 Zr1 135.92(9) . . ?
C11 Si2 Zr1 114.55(8) . . ?
C1 Si2 Zr1 67.98(6) . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N2 Si2 119.34(14) . . ?
C12 N2 Zr1 122.24(13) . . ?
Si2 N2 Zr1 113.10(9) . . ?
C13 C12 C17 118.5(2) . . ?
C13 C12 N2 121.12(19) . . ?
C17 C12 N2 120.31(19) . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
F2 C15 C16 119.2(2) . . ?
F2 C15 C14 118.5(2) . . ?
C16 C15 C14 122.3(2) . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 H17A 119.5 . . ?
C12 C17 H17A 119.5 . . ?
N3 Si3 C18 112.30(11) . . ?
N3 Si3 C19 108.94(10) . . ?
C18 Si3 C19 104.98(12) . . ?
N3 Si3 C1 104.34(9) . . ?
C18 Si3 C1 112.04(11) . . ?
C19 Si3 C1 114.40(11) . . ?
N3 Si3 Zr1 37.69(6) . . ?
C18 Si3 Zr1 138.34(9) . . ?
C19 Si3 Zr1 112.13(8) . . ?
C1 Si3 Zr1 69.00(6) . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 N3 Si3 119.77(14) . . ?
C20 N3 Zr1 128.69(14) . . ?
Si3 N3 Zr1 111.17(8) . . ?
C21 C20 C25 117.76(19) . . ?
C21 C20 N3 121.41(19) . . ?
C25 C20 N3 120.81(19) . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C23 C22 C21 118.8(2) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C24 C23 C22 122.2(2) . . ?
C24 C23 F3 119.3(2) . . ?
C22 C23 F3 118.5(2) . . ?
C23 C24 C25 118.4(2) . . ?
C23 C24 H24A 120.8 . . ?
C25 C24 H24A 120.8 . . ?
C20 C25 C24 121.5(2) . . ?
C20 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C27 C26 Zr1 88.24(14) . . ?
C27 C26 H26A 113.9 . . ?
Zr1 C26 H26A 113.9 . . ?
C27 C26 H26B 113.9 . . ?
Zr1 C26 H26B 113.9 . . ?
H26A C26 H26B 111.1 . . ?
C28 C27 C32 116.6(2) . . ?
C28 C27 C26 120.4(2) . . ?
C32 C27 C26 122.4(2) . . ?
C28 C27 Zr1 99.45(15) . . ?
C32 C27 Zr1 106.34(15) . . ?
C26 C27 Zr1 57.99(11) . . ?
C29 C28 C27 121.9(2) . . ?
C29 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?
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 N3 2.0644(17) . ?
Zr1 N2 2.0680(17) . ?
Zr1 N1 2.0773(18) . ?
Zr1 C26 2.246(2) . ?
Zr1 C27 2.648(2) . ?
Zr1 Si3 3.1486(6) . ?
Zr1 Si1 3.1624(6) . ?
Zr1 Si2 3.1898(6) . ?
C1 Si2 1.896(2) . ?
C1 Si3 1.898(2) . ?
C1 Si1 1.899(2) . ?
C1 H1A 1.0000 . ?
Si1 N1 1.7530(17) . ?
Si1 C3 1.865(2) . ?
Si1 C2 1.870(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N1 C4 1.417(3) . ?
C4 C9 1.396(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.355(3) . ?
C6 H6A 0.9500 . ?
F1 C7 1.370(3) . ?
C7 C8 1.378(4) . ?
C8 C9 1.385(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
Si2 N2 1.7492(18) . ?
Si2 C10 1.872(2) . ?
Si2 C11 1.875(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N2 C12 1.427(3) . ?
C12 C13 1.385(3) . ?
C12 C17 1.398(3) . ?
C13 C14 1.389(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(3) . ?
C14 H14A 0.9500 . ?
F2 C15 1.368(3) . ?
C15 C16 1.373(3) . ?
C16 C17 1.390(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
Si3 N3 1.7459(18) . ?
Si3 C18 1.866(2) . ?
Si3 C19 1.877(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N3 C20 1.430(2) . ?
C20 C21 1.383(3) . ?
C20 C25 1.385(3) . ?
C21 C22 1.389(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.364(3) . ?
C22 H22A 0.9500 . ?
F3 C23 1.369(2) . ?
C23 C24 1.361(3) . ?
C24 C25 1.392(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.472(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.397(3) . ?
C27 C32 1.415(4) . ?
C28 C29 1.389(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.370(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
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
Si2 C1 Si1 N1 85.12(11) . . . . ?
Si3 C1 Si1 N1 -49.26(13) . . . . ?
Si2 C1 Si1 C3 -34.27(15) . . . . ?
Si3 C1 Si1 C3 -168.65(11) . . . . ?
Si2 C1 Si1 C2 -155.62(11) . . . . ?
Si3 C1 Si1 C2 70.00(14) . . . . ?
Si2 C1 Si1 Zr1 67.61(9) . . . . ?
Si3 C1 Si1 Zr1 -66.77(9) . . . . ?
N3 Zr1 Si1 N1 -108.21(11) . . . . ?
N2 Zr1 Si1 N1 150.70(11) . . . . ?
C26 Zr1 Si1 N1 6.80(17) . . . . ?
C27 Zr1 Si1 N1 45.96(12) . . . . ?
Si3 Zr1 Si1 N1 -115.54(10) . . . . ?
Si2 Zr1 Si1 N1 173.77(10) . . . . ?
N3 Zr1 Si1 C3 152.97(9) . . . . ?
N2 Zr1 Si1 C3 51.88(9) . . . . ?
N1 Zr1 Si1 C3 -98.82(13) . . . . ?
C26 Zr1 Si1 C3 -92.02(16) . . . . ?
C27 Zr1 Si1 C3 -52.86(11) . . . . ?
Si3 Zr1 Si1 C3 145.64(8) . . . . ?
Si2 Zr1 Si1 C3 74.95(8) . . . . ?
N3 Zr1 Si1 C2 -55.01(13) . . . . ?
N2 Zr1 Si1 C2 -156.11(13) . . . . ?
N1 Zr1 Si1 C2 53.19(16) . . . . ?
C26 Zr1 Si1 C2 59.99(19) . . . . ?
C27 Zr1 Si1 C2 99.16(14) . . . . ?
Si3 Zr1 Si1 C2 -62.35(12) . . . . ?
Si2 Zr1 Si1 C2 -133.04(13) . . . . ?
N3 Zr1 Si1 C1 43.15(9) . . . . ?
N2 Zr1 Si1 C1 -57.95(8) . . . . ?
N1 Zr1 Si1 C1 151.36(12) . . . . ?
C26 Zr1 Si1 C1 158.16(15) . . . . ?
C27 Zr1 Si1 C1 -162.68(9) . . . . ?
Si3 Zr1 Si1 C1 35.82(7) . . . . ?
Si2 Zr1 Si1 C1 -34.87(7) . . . . ?
C3 Si1 N1 C4 -88.44(18) . . . . ?
C2 Si1 N1 C4 30.03(19) . . . . ?
C1 Si1 N1 C4 149.14(16) . . . . ?
Zr1 Si1 N1 C4 176.3(2) . . . . ?
C3 Si1 N1 Zr1 95.23(11) . . . . ?
C2 Si1 N1 Zr1 -146.30(11) . . . . ?
C1 Si1 N1 Zr1 -27.19(11) . . . . ?
N3 Zr1 N1 C4 -101.45(17) . . . . ?
N2 Zr1 N1 C4 153.12(16) . . . . ?
C26 Zr1 N1 C4 7.8(2) . . . . ?
C27 Zr1 N1 C4 39.93(18) . . . . ?
Si3 Zr1 N1 C4 -122.41(17) . . . . ?
Si1 Zr1 N1 C4 -176.1(2) . . . . ?
Si2 Zr1 N1 C4 178.49(16) . . . . ?
N3 Zr1 N1 Si1 74.64(10) . . . . ?
N2 Zr1 N1 Si1 -30.79(11) . . . . ?
C26 Zr1 N1 Si1 -176.15(10) . . . . ?
C27 Zr1 N1 Si1 -143.98(9) . . . . ?
Si3 Zr1 N1 Si1 53.68(8) . . . . ?
Si2 Zr1 N1 Si1 -5.42(9) . . . . ?
Si1 N1 C4 C9 45.8(3) . . . . ?
Zr1 N1 C4 C9 -138.48(18) . . . . ?
Si1 N1 C4 C5 -133.73(17) . . . . ?
Zr1 N1 C4 C5 42.0(3) . . . . ?
C9 C4 C5 C6 1.6(3) . . . . ?
N1 C4 C5 C6 -178.8(2) . . . . ?
C4 C5 C6 C7 -2.5(3) . . . . ?
C5 C6 C7 F1 -177.8(2) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
F1 C7 C8 C9 -179.8(2) . . . . ?
C7 C8 C9 C4 -2.3(4) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
N1 C4 C9 C8 -178.8(2) . . . . ?
Si3 C1 Si2 N2 76.03(12) . . . . ?
Si1 C1 Si2 N2 -57.86(12) . . . . ?
Si3 C1 Si2 C10 -160.86(11) . . . . ?
Si1 C1 Si2 C10 65.25(14) . . . . ?
Si3 C1 Si2 C11 -41.11(14) . . . . ?
Si1 C1 Si2 C11 -175.00(11) . . . . ?
Si3 C1 Si2 Zr1 66.82(9) . . . . ?
Si1 C1 Si2 Zr1 -67.06(9) . . . . ?
N3 Zr1 Si2 N2 133.67(11) . . . . ?
N1 Zr1 Si2 N2 -126.53(11) . . . . ?
C26 Zr1 Si2 N2 38.20(16) . . . . ?
C27 Zr1 Si2 N2 -15.18(12) . . . . ?
Si3 Zr1 Si2 N2 159.66(10) . . . . ?
Si1 Zr1 Si2 N2 -129.75(10) . . . . ?
N3 Zr1 Si2 C10 -160.32(12) . . . . ?
N2 Zr1 Si2 C10 66.01(15) . . . . ?
N1 Zr1 Si2 C10 -60.52(12) . . . . ?
C26 Zr1 Si2 C10 104.21(17) . . . . ?
C27 Zr1 Si2 C10 50.83(14) . . . . ?
Si3 Zr1 Si2 C10 -134.33(11) . . . . ?
Si1 Zr1 Si2 C10 -63.74(11) . . . . ?
N3 Zr1 Si2 C11 46.50(10) . . . . ?
N2 Zr1 Si2 C11 -87.17(13) . . . . ?
N1 Zr1 Si2 C11 146.30(10) . . . . ?
C26 Zr1 Si2 C11 -48.98(15) . . . . ?
C27 Zr1 Si2 C11 -102.35(11) . . . . ?
Si3 Zr1 Si2 C11 72.49(9) . . . . ?
Si1 Zr1 Si2 C11 143.08(9) . . . . ?
N3 Zr1 Si2 C1 -61.45(8) . . . . ?
N2 Zr1 Si2 C1 164.88(12) . . . . ?
N1 Zr1 Si2 C1 38.35(8) . . . . ?
C26 Zr1 Si2 C1 -156.93(14) . . . . ?
C27 Zr1 Si2 C1 149.70(10) . . . . ?
Si3 Zr1 Si2 C1 -35.46(7) . . . . ?
Si1 Zr1 Si2 C1 35.13(7) . . . . ?
C10 Si2 N2 C12 69.29(18) . . . . ?
C11 Si2 N2 C12 -47.48(18) . . . . ?
C1 Si2 N2 C12 -169.23(15) . . . . ?
Zr1 Si2 N2 C12 -154.8(2) . . . . ?
C10 Si2 N2 Zr1 -135.88(10) . . . . ?
C11 Si2 N2 Zr1 107.35(11) . . . . ?
C1 Si2 N2 Zr1 -14.40(11) . . . . ?
N3 Zr1 N2 C12 107.48(16) . . . . ?
N1 Zr1 N2 C12 -147.90(15) . . . . ?
C26 Zr1 N2 C12 -3.32(19) . . . . ?
C27 Zr1 N2 C12 -36.88(17) . . . . ?
Si3 Zr1 N2 C12 136.41(15) . . . . ?
Si1 Zr1 N2 C12 -163.43(16) . . . . ?
Si2 Zr1 N2 C12 154.0(2) . . . . ?
N3 Zr1 N2 Si2 -46.53(10) . . . . ?
N1 Zr1 N2 Si2 58.09(11) . . . . ?
C26 Zr1 N2 Si2 -157.33(10) . . . . ?
C27 Zr1 N2 Si2 169.11(9) . . . . ?
Si3 Zr1 N2 Si2 -17.60(9) . . . . ?
Si1 Zr1 N2 Si2 42.57(8) . . . . ?
Si2 N2 C12 C13 -92.2(2) . . . . ?
Zr1 N2 C12 C13 115.30(19) . . . . ?
Si2 N2 C12 C17 90.7(2) . . . . ?
Zr1 N2 C12 C17 -61.7(2) . . . . ?
C17 C12 C13 C14 1.3(3) . . . . ?
N2 C12 C13 C14 -175.8(2) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C14 C15 F2 179.8(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
F2 C15 C16 C17 -179.1(2) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 C12 -0.5(4) . . . . ?
C13 C12 C17 C16 -0.5(3) . . . . ?
N2 C12 C17 C16 176.6(2) . . . . ?
Si2 C1 Si3 N3 -54.30(12) . . . . ?
Si1 C1 Si3 N3 80.37(12) . . . . ?
Si2 C1 Si3 C18 67.44(14) . . . . ?
Si1 C1 Si3 C18 -157.89(12) . . . . ?
Si2 C1 Si3 C19 -173.24(11) . . . . ?
Si1 C1 Si3 C19 -38.56(15) . . . . ?
Si2 C1 Si3 Zr1 -67.63(9) . . . . ?
Si1 C1 Si3 Zr1 67.04(9) . . . . ?
N2 Zr1 Si3 N3 -113.34(11) . . . . ?
N1 Zr1 Si3 N3 137.05(11) . . . . ?
C26 Zr1 Si3 N3 19.38(14) . . . . ?
C27 Zr1 Si3 N3 44.4(2) . . . . ?
Si1 Zr1 Si3 N3 165.71(10) . . . . ?
Si2 Zr1 Si3 N3 -123.44(10) . . . . ?
N3 Zr1 Si3 C18 58.58(16) . . . . ?
N2 Zr1 Si3 C18 -54.76(14) . . . . ?
N1 Zr1 Si3 C18 -164.37(14) . . . . ?
C26 Zr1 Si3 C18 77.97(17) . . . . ?
C27 Zr1 Si3 C18 103.0(2) . . . . ?
Si1 Zr1 Si3 C18 -135.71(14) . . . . ?
Si2 Zr1 Si3 C18 -64.85(13) . . . . ?
N3 Zr1 Si3 C19 -92.68(13) . . . . ?
N2 Zr1 Si3 C19 153.98(11) . . . . ?
N1 Zr1 Si3 C19 44.37(11) . . . . ?
C26 Zr1 Si3 C19 -73.30(14) . . . . ?
C27 Zr1 Si3 C19 -48.3(2) . . . . ?
Si1 Zr1 Si3 C19 73.03(9) . . . . ?
Si2 Zr1 Si3 C19 143.88(10) . . . . ?
N3 Zr1 Si3 C1 158.56(12) . . . . ?
N2 Zr1 Si3 C1 45.22(8) . . . . ?
N1 Zr1 Si3 C1 -64.40(8) . . . . ?
C26 Zr1 Si3 C1 177.94(12) . . . . ?
C27 Zr1 Si3 C1 -157.03(19) . . . . ?
Si1 Zr1 Si3 C1 -35.74(7) . . . . ?
Si2 Zr1 Si3 C1 35.12(7) . . . . ?
C18 Si3 N3 C20 44.16(19) . . . . ?
C19 Si3 N3 C20 -71.69(19) . . . . ?
C1 Si3 N3 C20 165.72(15) . . . . ?
Zr1 Si3 N3 C20 -173.7(2) . . . . ?
C18 Si3 N3 Zr1 -142.19(11) . . . . ?
C19 Si3 N3 Zr1 101.96(12) . . . . ?
C1 Si3 N3 Zr1 -20.63(11) . . . . ?
N2 Zr1 N3 C20 -117.75(18) . . . . ?
N1 Zr1 N3 C20 130.61(17) . . . . ?
C26 Zr1 N3 C20 7.7(2) . . . . ?
C27 Zr1 N3 C20 10.0(2) . . . . ?
Si3 Zr1 N3 C20 172.9(2) . . . . ?
Si1 Zr1 N3 C20 160.55(17) . . . . ?
Si2 Zr1 N3 C20 -139.57(18) . . . . ?
N2 Zr1 N3 Si3 69.31(10) . . . . ?
N1 Zr1 N3 Si3 -42.33(10) . . . . ?
C26 Zr1 N3 Si3 -165.26(11) . . . . ?
C27 Zr1 N3 Si3 -162.96(9) . . . . ?
Si1 Zr1 N3 Si3 -12.39(9) . . . . ?
Si2 Zr1 N3 Si3 47.49(8) . . . . ?
Si3 N3 C20 C21 -87.2(2) . . . . ?
Zr1 N3 C20 C21 100.4(2) . . . . ?
Si3 N3 C20 C25 91.1(2) . . . . ?
Zr1 N3 C20 C25 -81.3(3) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
N3 C20 C21 C22 178.3(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 F3 -179.0(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
F3 C23 C24 C25 179.0(2) . . . . ?
C21 C20 C25 C24 0.1(4) . . . . ?
N3 C20 C25 C24 -178.3(2) . . . . ?
C23 C24 C25 C20 0.1(4) . . . . ?
N3 Zr1 C26 C27 177.09(15) . . . . ?
N2 Zr1 C26 C27 -72.29(17) . . . . ?
N1 Zr1 C26 C27 68.71(18) . . . . ?
Si3 Zr1 C26 C27 167.01(11) . . . . ?
Si1 Zr1 C26 C27 64.7(2) . . . . ?
Si2 Zr1 C26 C27 -93.70(18) . . . . ?
Zr1 C26 C27 C28 81.8(2) . . . . ?
Zr1 C26 C27 C32 -89.8(2) . . . . ?
N3 Zr1 C27 C28 -124.14(15) . . . . ?
N2 Zr1 C27 C28 1.72(16) . . . . ?
N1 Zr1 C27 C28 116.47(15) . . . . ?
C26 Zr1 C27 C28 -120.1(2) . . . . ?
Si3 Zr1 C27 C28 -155.00(14) . . . . ?
Si1 Zr1 C27 C28 93.99(15) . . . . ?
Si2 Zr1 C27 C28 9.65(19) . . . . ?
N3 Zr1 C27 C32 114.38(19) . . . . ?
N2 Zr1 C27 C32 -119.75(18) . . . . ?
N1 Zr1 C27 C32 -5.00(19) . . . . ?
C26 Zr1 C27 C32 118.4(3) . . . . ?
Si3 Zr1 C27 C32 83.5(2) . . . . ?
Si1 Zr1 C27 C32 -27.5(2) . . . . ?
Si2 Zr1 C27 C32 -111.83(18) . . . . ?
N3 Zr1 C27 C26 -4.0(2) . . . . ?
N2 Zr1 C27 C26 121.82(16) . . . . ?
N1 Zr1 C27 C26 -123.43(17) . . . . ?
Si3 Zr1 C27 C26 -34.9(3) . . . . ?
Si1 Zr1 C27 C26 -145.91(15) . . . . ?
Si2 Zr1 C27 C26 129.74(15) . . . . ?
C32 C27 C28 C29 -0.3(3) . . . . ?
C26 C27 C28 C29 -172.3(2) . . . . ?
Zr1 C27 C28 C29 -114.1(2) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C27 0.0(4) . . . . ?
C28 C27 C32 C31 0.1(4) . . . . ?
C26 C27 C32 C31 172.0(2) . . . . ?
Zr1 C27 C32 C31 109.9(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652738
