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#$Date: 2016-03-22 11:30:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178902 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/31/4113107.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_4113107
loop_
_publ_author_name
'Matthew D. LoCoco'
'Richard F. Jordan'
_publ_section_title
;
 Enantioselective Synthesis of ansa-Zirconocenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13918
_journal_page_last               13919
_journal_paper_doi               10.1021/ja045245g
_journal_volume                  126
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_sum            'C37 H38 N2 Si Zr'
_chemical_formula_weight         630.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 117.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.041(3)
_cell_length_b                   11.401(2)
_cell_length_c                   11.289(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.04
_cell_volume                     1710.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8131
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS based on redundant diffractions
;
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0390
_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)+(0.0468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                2986
_reflns_number_total             3025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045245gsi20040902_010105.cif
_cod_data_source_block           matt11
_cod_database_code               4113107
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 1.0756(3) 0.3489(4) 0.8337(4) 0.0271(12) Uani 1 1 d .
H1 H 1.0621 0.4019 0.7588 0.033 Uiso 1 1 calc R
C2 C 1.0206(3) 0.2487(4) 0.8269(4) 0.0275(10) Uani 1 1 d .
H2 H 0.9647 0.2183 0.7445 0.033 Uiso 1 1 calc R
C3 C 1.0694(3) 0.1848(3) 0.9515(4) 0.0257(10) Uani 1 1 d .
C4 C 1.1593(3) 0.2490(3) 1.0321(4) 0.0280(10) Uani 1 1 d .
C5 C 1.1630(3) 0.3500(4) 0.9592(4) 0.0279(11) Uani 1 1 d .
C6 C 1.2472(4) 0.4269(4) 1.0178(5) 0.0333(11) Uani 1 1 d .
H6 H 1.2498 0.4935 0.9719 0.040 Uiso 1 1 calc R
C7 C 1.3229(4) 0.4024(4) 1.1399(5) 0.0351(12) Uani 1 1 d .
H7 H 1.3781 0.4525 1.1779 0.042 Uiso 1 1 calc R
C8 C 1.3202(3) 0.3022(4) 1.2116(5) 0.0382(12) Uani 1 1 d .
H8 H 1.3740 0.2866 1.2954 0.046 Uiso 1 1 calc R
C9 C 1.2400(3) 0.2280(4) 1.1596(4) 0.0321(9) Uani 1 1 d .
H9 H 1.2387 0.1632 1.2089 0.039 Uiso 1 1 calc R
C10 C 0.8886(4) 0.5100(4) 0.7267(5) 0.0364(12) Uani 1 1 d .
C11 C 0.8358(4) 0.4207(5) 0.6371(5) 0.0458(13) Uani 1 1 d .
H11 H 0.8124 0.3577 0.6670 0.055 Uiso 1 1 calc R
C12 C 0.8172(4) 0.4230(6) 0.5060(6) 0.0635(19) Uani 1 1 d .
H12 H 0.7825 0.3618 0.4484 0.076 Uiso 1 1 calc R
C13 C 0.8506(6) 0.5174(9) 0.4597(7) 0.096(4) Uani 1 1 d .
H13 H 0.8386 0.5198 0.3711 0.115 Uiso 1 1 calc R
C14 C 0.9015(5) 0.6069(9) 0.5462(8) 0.091(3) Uani 1 1 d .
H14 H 0.9239 0.6698 0.5148 0.109 Uiso 1 1 calc R
C15 C 0.9203(4) 0.6066(6) 0.6765(7) 0.0615(18) Uani 1 1 d .
H15 H 0.9537 0.6694 0.7323 0.074 Uiso 1 1 calc R
C16 C 0.9043(3) 0.6035(4) 0.9347(5) 0.0354(11) Uani 1 1 d .
H16 H 0.8950 0.5726 1.0092 0.042 Uiso 1 1 calc R
C17 C 0.8116(4) 0.6771(4) 0.8514(6) 0.0490(14) Uani 1 1 d .
H17A H 0.8182 0.7132 0.7790 0.073 Uiso 1 1 calc R
H17B H 0.8050 0.7368 0.9067 0.073 Uiso 1 1 calc R
H17C H 0.7530 0.6279 0.8156 0.073 Uiso 1 1 calc R
C18 C 1.0000 0.6828(9) 1.0000 0.064(4) Uani 1 2 d S
H18A H 0.9971 0.7327 1.0677 0.077 Uiso 0.50 1 calc PR
H18B H 1.0029 0.7327 0.9323 0.077 Uiso 0.50 1 calc PR
C19 C 0.9166(4) -0.0152(4) 0.8542(5) 0.0319(10) Uani 1 1 d .
H19A H 0.9563 -0.0717 0.8366 0.048 Uiso 1 1 calc R
H19B H 0.8816 0.0339 0.7769 0.048 Uiso 1 1 calc R
H19C H 0.8687 -0.0552 0.8736 0.048 Uiso 1 1 calc R
N1 N 0.9136(3) 0.4984(3) 0.8616(4) 0.0284(9) Uani 1 1 d .
Si1 Si 1.0000 0.07638(18) 1.0000 0.0238(5) Uani 1 2 d S
Zr1 Zr 1.0000 0.36862(3) 1.0000 0.01322(13) Uani 1 2 d S
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
C2 C1 C5 108.2(4) . .
C2 C1 Zr1 70.3(2) . .
C5 C1 Zr1 78.0(2) . .
C1 C2 C3 110.0(4) . .
C1 C2 Zr1 78.3(2) . .
C3 C2 Zr1 73.1(2) . .
C4 C3 C2 105.1(4) . .
C4 C3 Si1 130.4(3) . .
C2 C3 Si1 121.5(3) . .
C4 C3 Zr1 78.4(2) . .
C2 C3 Zr1 73.6(2) . .
Si1 C3 Zr1 98.17(17) . .
C9 C4 C3 132.3(4) . .
C9 C4 C5 118.7(4) . .
C3 C4 C5 109.0(4) . .
C9 C4 Zr1 121.6(3) . .
C3 C4 Zr1 69.5(2) . .
C5 C4 Zr1 77.4(2) . .
C1 C5 C6 132.8(5) . .
C1 C5 C4 107.6(4) . .
C6 C5 C4 119.6(4) . .
C1 C5 Zr1 71.3(2) . .
C6 C5 Zr1 123.5(3) . .
C4 C5 Zr1 71.5(2) . .
C7 C6 C5 119.4(5) . .
C6 C7 C8 121.2(4) . .
C9 C8 C7 120.9(4) . .
C8 C9 C4 120.2(5) . .
C11 C10 N1 119.6(4) . .
C11 C10 C15 117.5(5) . .
N1 C10 C15 122.8(5) . .
C12 C11 C10 121.9(6) . .
C11 C12 C13 119.6(7) . .
C14 C13 C12 119.2(6) . .
C15 C14 C13 122.1(8) . .
C14 C15 C10 119.6(7) . .
N1 C16 C17 113.4(4) . .
N1 C16 C18 114.8(4) . .
C17 C16 C18 110.4(4) . .
C16 C18 C16 109.2(7) . 2_757
C10 N1 C16 118.6(4) . .
C10 N1 Zr1 129.5(3) . .
C16 N1 Zr1 109.8(3) . .
C19 Si1 C19 111.5(3) . 2_757
C19 Si1 C3 110.6(2) . .
C19 Si1 C3 113.3(2) 2_757 .
C19 Si1 C3 113.3(2) . 2_757
C19 Si1 C3 110.6(2) 2_757 2_757
C3 Si1 C3 96.6(3) . 2_757
N1 Zr1 N1 90.5(2) 2_757 .
N1 Zr1 C3 126.89(15) 2_757 2_757
N1 Zr1 C3 125.01(14) . 2_757
N1 Zr1 C3 125.01(14) 2_757 .
N1 Zr1 C3 126.89(15) . .
C3 Zr1 C3 67.01(19) 2_757 .
N1 Zr1 C2 93.63(14) 2_757 2_757
N1 Zr1 C2 134.49(14) . 2_757
C3 Zr1 C2 33.30(14) 2_757 2_757
C3 Zr1 C2 86.03(14) . 2_757
N1 Zr1 C2 134.49(14) 2_757 .
N1 Zr1 C2 93.63(14) . .
C3 Zr1 C2 86.03(14) 2_757 .
C3 Zr1 C2 33.30(14) . .
C2 Zr1 C2 114.26(19) 2_757 .
N1 Zr1 C1 81.52(15) 2_757 2_757
N1 Zr1 C1 105.56(14) . 2_757
C3 Zr1 C1 53.74(14) 2_757 2_757
C3 Zr1 C1 116.65(14) . 2_757
C2 Zr1 C1 31.35(14) 2_757 2_757
C2 Zr1 C1 139.54(14) . 2_757
N1 Zr1 C1 105.56(14) 2_757 .
N1 Zr1 C1 81.52(15) . .
C3 Zr1 C1 116.65(14) 2_757 .
C3 Zr1 C1 53.74(14) . .
C2 Zr1 C1 139.54(14) 2_757 .
C2 Zr1 C1 31.35(14) . .
C1 Zr1 C1 170.2(2) 2_757 .
N1 Zr1 C4 132.35(14) 2_757 2_757
N1 Zr1 C4 93.23(14) . 2_757
C3 Zr1 C4 32.14(13) 2_757 2_757
C3 Zr1 C4 88.98(13) . 2_757
C2 Zr1 C4 52.47(13) 2_757 2_757
C2 Zr1 C4 92.66(14) . 2_757
C1 Zr1 C4 51.78(14) 2_757 2_757
C1 Zr1 C4 121.99(13) . 2_757
N1 Zr1 C4 93.23(14) 2_757 .
N1 Zr1 C4 132.35(14) . .
C3 Zr1 C4 88.98(13) 2_757 .
C3 Zr1 C4 32.14(13) . .
C2 Zr1 C4 92.66(14) 2_757 .
C2 Zr1 C4 52.47(13) . .
C1 Zr1 C4 121.99(13) 2_757 .
C1 Zr1 C4 51.78(13) . .
C4 Zr1 C4 117.55(18) 2_757 .
N1 Zr1 C5 102.87(14) 2_757 2_757
N1 Zr1 C5 83.56(14) . 2_757
C3 Zr1 C5 52.82(14) 2_757 2_757
C3 Zr1 C5 118.25(15) . 2_757
C2 Zr1 C5 51.36(14) 2_757 2_757
C2 Zr1 C5 122.63(14) . 2_757
C1 Zr1 C5 30.66(12) 2_757 2_757
C1 Zr1 C5 147.86(12) . 2_757
C4 Zr1 C5 31.06(14) 2_757 2_757
C4 Zr1 C5 140.81(14) . 2_757
N1 Zr1 C5 83.56(14) 2_757 .
N1 Zr1 C5 102.87(14) . .
C3 Zr1 C5 118.25(14) 2_757 .
C3 Zr1 C5 52.82(14) . .
C2 Zr1 C5 122.63(14) 2_757 .
C2 Zr1 C5 51.36(14) . .
C1 Zr1 C5 147.86(12) 2_757 .
C1 Zr1 C5 30.66(12) . .
C4 Zr1 C5 140.81(14) 2_757 .
C4 Zr1 C5 31.06(14) . .
C5 Zr1 C5 171.0(2) 2_757 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.393(6) .
C1 C5 1.411(6) .
C1 Zr1 2.621(4) .
C2 C3 1.442(6) .
C2 Zr1 2.520(4) .
C3 C4 1.428(6) .
C3 Si1 1.858(4) .
C3 Zr1 2.514(4) .
C4 C9 1.403(6) .
C4 C5 1.431(6) .
C4 Zr1 2.630(4) .
C5 C6 1.423(6) .
C5 Zr1 2.707(4) .
C6 C7 1.343(7) .
C7 C8 1.412(6) .
C8 C9 1.361(6) .
C10 C11 1.392(7) .
C10 N1 1.394(6) .
C10 C15 1.419(7) .
C11 C12 1.372(7) .
C12 C13 1.388(11) .
C13 C14 1.372(13) .
C14 C15 1.362(9) .
C16 N1 1.498(6) .
C16 C17 1.518(6) .
C16 C18 1.562(7) .
C18 C16 1.562(7) 2_757
C19 Si1 1.854(5) .
N1 Zr1 2.101(4) .
Si1 C19 1.854(5) 2_757
Si1 C3 1.858(4) 2_757
Zr1 N1 2.101(4) 2_757
Zr1 C3 2.514(4) 2_757
Zr1 C2 2.520(4) 2_757
Zr1 C1 2.621(4) 2_757
Zr1 C4 2.630(4) 2_757
Zr1 C5 2.707(4) 2_757
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_4
C5 C1 C2 C3 2.6(5) .
Zr1 C1 C2 C3 -67.0(3) .
C5 C1 C2 Zr1 69.6(3) .
C1 C2 C3 C4 -2.4(4) .
Zr1 C2 C3 C4 -72.8(3) .
C1 C2 C3 Si1 160.0(3) .
Zr1 C2 C3 Si1 89.6(3) .
C1 C2 C3 Zr1 70.4(3) .
C2 C3 C4 C9 -176.1(4) .
Si1 C3 C4 C9 23.7(7) .
Zr1 C3 C4 C9 114.6(5) .
C2 C3 C4 C5 1.3(4) .
Si1 C3 C4 C5 -158.9(3) .
Zr1 C3 C4 C5 -68.0(3) .
C2 C3 C4 Zr1 69.3(3) .
Si1 C3 C4 Zr1 -90.9(3) .
C2 C1 C5 C6 176.9(4) .
Zr1 C1 C5 C6 -118.7(5) .
C2 C1 C5 C4 -1.7(5) .
Zr1 C1 C5 C4 62.7(3) .
C2 C1 C5 Zr1 -64.4(3) .
C9 C4 C5 C1 178.0(4) .
C3 C4 C5 C1 0.2(5) .
Zr1 C4 C5 C1 -62.6(3) .
C9 C4 C5 C6 -0.7(6) .
C3 C4 C5 C6 -178.6(4) .
Zr1 C4 C5 C6 118.7(4) .
C9 C4 C5 Zr1 -119.4(4) .
C3 C4 C5 Zr1 62.8(3) .
C1 C5 C6 C7 -177.2(5) .
C4 C5 C6 C7 1.2(6) .
Zr1 C5 C6 C7 87.6(5) .
C5 C6 C7 C8 -0.4(6) .
C6 C7 C8 C9 -0.9(7) .
C7 C8 C9 C4 1.4(7) .
C3 C4 C9 C8 176.7(4) .
C5 C4 C9 C8 -0.5(6) .
Zr1 C4 C9 C8 -93.1(4) .
N1 C10 C11 C12 -174.1(5) .
C15 C10 C11 C12 2.0(7) .
C10 C11 C12 C13 -0.8(8) .
C11 C12 C13 C14 -0.2(9) .
C12 C13 C14 C15 -0.1(11) .
C13 C14 C15 C10 1.4(10) .
C11 C10 C15 C14 -2.3(8) .
N1 C10 C15 C14 173.7(5) .
N1 C16 C18 C16 -41.2(3) 2_757
C17 C16 C18 C16 -170.8(5) 2_757
C11 C10 N1 C16 -139.4(4) .
C15 C10 N1 C16 44.8(6) .
C11 C10 N1 Zr1 59.0(6) .
C15 C10 N1 Zr1 -116.8(5) .
C17 C16 N1 C10 39.8(6) .
C18 C16 N1 C10 -88.3(5) .
C17 C16 N1 Zr1 -155.2(3) .
C18 C16 N1 Zr1 76.6(4) .
C4 C3 Si1 C19 -160.3(4) .
C2 C3 Si1 C19 42.3(4) .
Zr1 C3 Si1 C19 118.0(2) .
C4 C3 Si1 C19 -34.2(4) 2_757
C2 C3 Si1 C19 168.4(3) 2_757
Zr1 C3 Si1 C19 -115.9(2) 2_757
C4 C3 Si1 C3 81.7(4) 2_757
C2 C3 Si1 C3 -75.7(3) 2_757
Zr1 C3 Si1 C3 0.0 2_757
C10 N1 Zr1 N1 130.0(4) 2_757
C16 N1 Zr1 N1 -32.9(2) 2_757
C10 N1 Zr1 C3 -92.4(4) 2_757
C16 N1 Zr1 C3 104.8(3) 2_757
C10 N1 Zr1 C3 -6.4(5) .
C16 N1 Zr1 C3 -169.2(3) .
C10 N1 Zr1 C2 -134.4(4) 2_757
C16 N1 Zr1 C2 62.7(3) 2_757
C10 N1 Zr1 C2 -4.7(4) .
C16 N1 Zr1 C2 -167.5(3) .
C10 N1 Zr1 C1 -148.7(4) 2_757
C16 N1 Zr1 C1 48.5(3) 2_757
C10 N1 Zr1 C1 24.3(4) .
C16 N1 Zr1 C1 -138.5(3) .
C10 N1 Zr1 C4 -97.5(4) 2_757
C16 N1 Zr1 C4 99.6(3) 2_757
C10 N1 Zr1 C4 35.2(5) .
C16 N1 Zr1 C4 -127.7(3) .
C10 N1 Zr1 C5 -127.1(4) 2_757
C16 N1 Zr1 C5 70.0(3) 2_757
C10 N1 Zr1 C5 46.5(4) .
C16 N1 Zr1 C5 -116.4(3) .
C4 C3 Zr1 N1 -9.8(3) 2_757
C2 C3 Zr1 N1 -119.5(3) 2_757
Si1 C3 Zr1 N1 119.93(18) 2_757
C4 C3 Zr1 N1 112.9(3) .
C2 C3 Zr1 N1 3.1(3) .
Si1 C3 Zr1 N1 -117.44(18) .
C4 C3 Zr1 C3 -129.7(3) 2_757
C2 C3 Zr1 C3 120.6(3) 2_757
Si1 C3 Zr1 C3 0.0 2_757
C4 C3 Zr1 C2 -101.4(3) 2_757
C2 C3 Zr1 C2 148.9(2) 2_757
Si1 C3 Zr1 C2 28.28(17) 2_757
C4 C3 Zr1 C2 109.7(3) .
Si1 C3 Zr1 C2 -120.6(3) .
C4 C3 Zr1 C1 -108.4(2) 2_757
C2 C3 Zr1 C1 141.9(2) 2_757
Si1 C3 Zr1 C1 21.3(2) 2_757
C4 C3 Zr1 C1 74.1(3) .
C2 C3 Zr1 C1 -35.7(2) .
Si1 C3 Zr1 C1 -156.2(2) .
C4 C3 Zr1 C4 -153.9(2) 2_757
C2 C3 Zr1 C4 96.4(2) 2_757
Si1 C3 Zr1 C4 -24.17(17) 2_757
C2 C3 Zr1 C4 -109.7(3) .
Si1 C3 Zr1 C4 129.7(3) .
C4 C3 Zr1 C5 -143.0(2) 2_757
C2 C3 Zr1 C5 107.3(2) 2_757
Si1 C3 Zr1 C5 -13.3(2) 2_757
C4 C3 Zr1 C5 35.6(2) .
C2 C3 Zr1 C5 -74.2(2) .
Si1 C3 Zr1 C5 165.3(2) .
C1 C2 Zr1 N1 -27.1(3) 2_757
C3 C2 Zr1 N1 88.2(3) 2_757
C1 C2 Zr1 N1 67.2(3) .
C3 C2 Zr1 N1 -177.5(2) .
C1 C2 Zr1 C3 -168.0(3) 2_757
C3 C2 Zr1 C3 -52.6(3) 2_757
C1 C2 Zr1 C3 -115.4(4) .
C1 C2 Zr1 C2 -149.8(3) 2_757
C3 C2 Zr1 C2 -34.5(2) 2_757
C1 C2 Zr1 C1 -173.59(15) 2_757
C3 C2 Zr1 C1 -58.2(3) 2_757
C3 C2 Zr1 C1 115.4(4) .
C1 C2 Zr1 C4 160.6(3) 2_757
C3 C2 Zr1 C4 -84.1(2) 2_757
C1 C2 Zr1 C4 -76.2(3) .
C3 C2 Zr1 C4 39.2(2) .
C1 C2 Zr1 C5 151.8(2) 2_757
C3 C2 Zr1 C5 -92.8(3) 2_757
C1 C2 Zr1 C5 -36.4(3) .
C3 C2 Zr1 C5 78.9(3) .
C2 C1 Zr1 N1 160.3(2) 2_757
C5 C1 Zr1 N1 45.7(3) 2_757
C2 C1 Zr1 N1 -111.6(3) .
C5 C1 Zr1 N1 133.9(3) .
C2 C1 Zr1 C3 13.5(3) 2_757
C5 C1 Zr1 C3 -101.1(3) 2_757
C2 C1 Zr1 C3 38.0(2) .
C5 C1 Zr1 C3 -76.6(3) .
C2 C1 Zr1 C2 44.9(4) 2_757
C5 C1 Zr1 C2 -69.6(4) 2_757
C5 C1 Zr1 C2 -114.5(4) .
C2 C1 Zr1 C4 -23.1(3) 2_757
C5 C1 Zr1 C4 -137.6(3) 2_757
C2 C1 Zr1 C4 78.6(3) .
C5 C1 Zr1 C4 -35.9(3) .
C2 C1 Zr1 C5 -48.3(4) 2_757
C5 C1 Zr1 C5 -162.9(4) 2_757
C2 C1 Zr1 C5 114.5(4) .
C9 C4 Zr1 N1 44.2(4) 2_757
C3 C4 Zr1 N1 172.0(3) 2_757
C5 C4 Zr1 N1 -71.9(3) 2_757
C9 C4 Zr1 N1 137.9(3) .
C3 C4 Zr1 N1 -94.4(3) .
C5 C4 Zr1 N1 21.8(3) .
C9 C4 Zr1 C3 -82.7(4) 2_757
C3 C4 Zr1 C3 45.1(3) 2_757
C5 C4 Zr1 C3 161.2(3) 2_757
C9 C4 Zr1 C3 -127.8(5) .
C5 C4 Zr1 C3 116.1(4) .
C9 C4 Zr1 C2 -49.6(4) 2_757
C3 C4 Zr1 C2 78.2(3) 2_757
C5 C4 Zr1 C2 -165.7(3) 2_757
C9 C4 Zr1 C2 -168.4(4) .
C3 C4 Zr1 C2 -40.7(2) .
C5 C4 Zr1 C2 75.5(3) .
C9 C4 Zr1 C1 -37.8(4) 2_757
C3 C4 Zr1 C1 90.0(3) 2_757
C5 C4 Zr1 C1 -153.9(2) 2_757
C9 C4 Zr1 C1 151.5(4) .
C3 C4 Zr1 C1 -80.7(3) .
C5 C4 Zr1 C1 35.4(2) .
C9 C4 Zr1 C4 -98.0(4) 2_757
C3 C4 Zr1 C4 29.8(2) 2_757
C5 C4 Zr1 C4 145.9(3) 2_757
C9 C4 Zr1 C5 -70.8(4) 2_757
C3 C4 Zr1 C5 57.0(3) 2_757
C5 C4 Zr1 C5 173.15(18) 2_757
C9 C4 Zr1 C5 116.1(5) .
C3 C4 Zr1 C5 -116.1(4) .
C1 C5 Zr1 N1 -136.0(3) 2_757
C6 C5 Zr1 N1 -6.5(4) 2_757
C4 C5 Zr1 N1 107.3(3) 2_757
C1 C5 Zr1 N1 -47.0(3) .
C6 C5 Zr1 N1 82.6(4) .
C4 C5 Zr1 N1 -163.7(2) .
C1 C5 Zr1 C3 95.3(3) 2_757
C6 C5 Zr1 C3 -135.2(4) 2_757
C4 C5 Zr1 C3 -21.4(3) 2_757
C1 C5 Zr1 C3 79.9(3) .
C6 C5 Zr1 C3 -150.6(4) .
C4 C5 Zr1 C3 -36.8(2) .
C1 C5 Zr1 C2 133.8(3) 2_757
C6 C5 Zr1 C2 -96.7(4) 2_757
C4 C5 Zr1 C2 17.1(3) 2_757
C1 C5 Zr1 C2 37.3(3) .
C6 C5 Zr1 C2 166.8(5) .
C4 C5 Zr1 C2 -79.4(3) .
C1 C5 Zr1 C1 161.3(4) 2_757
C6 C5 Zr1 C1 -69.2(5) 2_757
C4 C5 Zr1 C1 44.6(4) 2_757
C6 C5 Zr1 C1 129.5(6) .
C4 C5 Zr1 C1 -116.7(4) .
C1 C5 Zr1 C4 64.8(4) 2_757
C6 C5 Zr1 C4 -165.6(3) 2_757
C4 C5 Zr1 C4 -51.8(4) 2_757
C1 C5 Zr1 C4 116.7(4) .
C6 C5 Zr1 C4 -113.8(5) .
