#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:16:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178892 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/21/4112173.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_4112173
loop_
_publ_author_name
'Antonio Otero'
'Juan Fernández-Baeza'
'Antonio Antiñolo'
'Juan Tejeda'
'Agustín Lara-Sánchez'
'Luis Sánchez-Barba'
'Ana M. Rodríguez'
'Miguel A. Maestro'
_publ_section_title
;
 An Unprecedented Hybrid Scorpionate/Cyclopentadienyl Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1330
_journal_page_last               1331
_journal_paper_doi               10.1021/ja0391558
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C29 H29 Cl3 N4 Zr, 2(C4 H8 O)'
_chemical_formula_sum            'C37 H45 Cl3 N4 O2 Zr'
_chemical_formula_weight         775.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.935(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2220(11)
_cell_length_b                   23.628(2)
_cell_length_c                   12.8891(12)
_cell_measurement_temperature    173(2)
_cell_volume                     3654.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20933
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.8329
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0538
_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)+(0.0912P)²+8.2268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                5339
_reflns_number_total             7472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0391558si20031024_052814.cif
_cod_data_source_block           jf1
_cod_original_cell_volume        3654.6(6)
_cod_database_code               4112173
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
Zr1 Zr 0.52867(3) 0.273795(18) 0.86144(3) 0.01939(14) Uani 1 1 d .
Cl1 Cl 0.39104(9) 0.20121(5) 0.89032(10) 0.0312(3) Uani 1 1 d .
Cl2 Cl 0.65889(10) 0.21024(5) 0.98354(9) 0.0311(3) Uani 1 1 d .
Cl3 Cl 0.52113(11) 0.32622(6) 1.02557(10) 0.0369(3) Uani 1 1 d .
N1 N 0.7088(3) 0.31451(16) 0.8528(3) 0.0231(8) Uani 1 1 d .
N2 N 0.7534(3) 0.30427(15) 0.7635(3) 0.0199(8) Uani 1 1 d .
N3 N 0.5970(3) 0.21592(15) 0.7355(3) 0.0190(8) Uani 1 1 d .
N4 N 0.6378(3) 0.23990(14) 0.6518(3) 0.0176(7) Uani 1 1 d .
C1 C 0.4160(4) 0.2922(2) 0.6788(4) 0.0234(10) Uani 1 1 d .
H1A H 0.4046 0.2650 0.6203 0.028 Uiso 1 1 calc R
C2 C 0.3410(4) 0.3023(2) 0.7467(4) 0.0291(11) Uani 1 1 d .
H2A H 0.2697 0.2829 0.7445 0.035 Uiso 1 1 calc R
C3 C 0.3794(4) 0.3492(2) 0.8092(4) 0.0292(11) Uani 1 1 d .
H3A H 0.3388 0.3683 0.8577 0.035 Uiso 1 1 calc R
C4 C 0.4769(4) 0.3693(2) 0.7793(4) 0.0252(10) Uani 1 1 d .
H4A H 0.5142 0.4052 0.8023 0.030 Uiso 1 1 calc R
C5 C 0.5002(3) 0.33443(18) 0.6963(3) 0.0188(9) Uani 1 1 d .
C6 C 0.5912(3) 0.34406(18) 0.6320(3) 0.0179(9) Uani 1 1 d .
C7 C 0.6832(3) 0.29745(18) 0.6612(3) 0.0197(9) Uani 1 1 d .
H7A H 0.7320 0.3006 0.6092 0.024 Uiso 1 1 calc R
C8 C 0.6362(3) 0.40540(18) 0.6479(3) 0.0209(9) Uani 1 1 d .
C9 C 0.5587(4) 0.44904(19) 0.6309(4) 0.0248(10) Uani 1 1 d .
H9A H 0.4833 0.4401 0.6144 0.030 Uiso 1 1 calc R
C10 C 0.5899(4) 0.5053(2) 0.6376(4) 0.0324(11) Uani 1 1 d .
H10A H 0.5364 0.5338 0.6273 0.039 Uiso 1 1 calc R
C11 C 0.7034(4) 0.5189(2) 0.6602(5) 0.0377(13) Uani 1 1 d .
H11A H 0.7259 0.5566 0.6654 0.045 Uiso 1 1 calc R
C12 C 0.7812(4) 0.4765(2) 0.6745(5) 0.0422(14) Uani 1 1 d .
H12A H 0.8566 0.4856 0.6889 0.051 Uiso 1 1 calc R
C13 C 0.7489(4) 0.4202(2) 0.6677(4) 0.0315(11) Uani 1 1 d .
H13A H 0.8029 0.3919 0.6764 0.038 Uiso 1 1 calc R
C14 C 0.5466(4) 0.34015(18) 0.5099(3) 0.0203(9) Uani 1 1 d .
C15 C 0.6216(4) 0.3479(2) 0.4419(4) 0.0274(10) Uani 1 1 d .
H15A H 0.6970 0.3521 0.4702 0.033 Uiso 1 1 calc R
C16 C 0.5868(4) 0.3494(2) 0.3335(4) 0.0337(11) Uani 1 1 d .
H16A H 0.6387 0.3536 0.2898 0.040 Uiso 1 1 calc R
C17 C 0.4734(4) 0.3445(2) 0.2894(4) 0.0321(11) Uani 1 1 d .
H17A H 0.4492 0.3459 0.2166 0.038 Uiso 1 1 calc R
C18 C 0.3986(4) 0.33757(19) 0.3553(4) 0.0280(10) Uani 1 1 d .
H18A H 0.3232 0.3339 0.3266 0.034 Uiso 1 1 calc R
C19 C 0.4338(4) 0.33592(18) 0.4648(4) 0.0214(9) Uani 1 1 d .
H19A H 0.3815 0.3320 0.5081 0.026 Uiso 1 1 calc R
C20 C 0.7975(4) 0.3257(2) 0.9292(4) 0.0286(10) Uani 1 1 d .
C21 C 0.8957(4) 0.3222(2) 0.8881(4) 0.0302(11) Uani 1 1 d .
H21A H 0.9676 0.3288 0.9251 0.036 Uiso 1 1 calc R
C22 C 0.8667(4) 0.30749(19) 0.7842(4) 0.0251(10) Uani 1 1 d .
C23 C 0.7901(4) 0.3405(2) 1.0397(4) 0.0391(13) Uani 1 1 d .
H23A H 0.7134 0.3403 1.0472 0.059 Uiso 1 1 calc R
H23B H 0.8210 0.3775 1.0561 0.059 Uiso 1 1 calc R
H23C H 0.8311 0.3133 1.0871 0.059 Uiso 1 1 calc R
C24 C 0.9370(4) 0.2972(2) 0.7038(4) 0.0326(11) Uani 1 1 d .
H24A H 0.8902 0.2876 0.6375 0.049 Uiso 1 1 calc R
H24B H 0.9874 0.2665 0.7264 0.049 Uiso 1 1 calc R
H24C H 0.9788 0.3307 0.6953 0.049 Uiso 1 1 calc R
C25 C 0.5900(3) 0.16025(18) 0.7149(3) 0.0205(9) Uani 1 1 d .
C26 C 0.6268(4) 0.1487(2) 0.6216(4) 0.0257(10) Uani 1 1 d .
H26A H 0.6293 0.1133 0.5905 0.031 Uiso 1 1 calc R
C27 C 0.6588(4) 0.19878(19) 0.5839(4) 0.0224(9) Uani 1 1 d .
C28 C 0.5475(4) 0.11736(19) 0.7825(4) 0.0285(10) Uani 1 1 d .
H28A H 0.5266 0.1359 0.8421 0.043 Uiso 1 1 calc R
H28B H 0.6049 0.0901 0.8068 0.043 Uiso 1 1 calc R
H28C H 0.4838 0.0986 0.7421 0.043 Uiso 1 1 calc R
C29 C 0.7064(5) 0.2098(2) 0.4884(4) 0.0344(12) Uani 1 1 d .
H29A H 0.7213 0.2495 0.4837 0.052 Uiso 1 1 calc R
H29B H 0.6543 0.1981 0.4268 0.052 Uiso 1 1 calc R
H29C H 0.7745 0.1889 0.4929 0.052 Uiso 1 1 calc R
O1S O 0.9213(5) 0.5081(3) 0.3467(6) 0.111(2) Uani 1 1 d .
C1S C 0.8955(8) 0.5640(5) 0.3746(11) 0.126(4) Uani 1 1 d .
H1SA H 0.8911 0.5891 0.3144 0.151 Uiso 1 1 calc R
H1SB H 0.9526 0.5781 0.4315 0.151 Uiso 1 1 calc R
C2S C 0.7873(7) 0.5613(3) 0.4086(7) 0.073(2) Uani 1 1 d .
H2SA H 0.7374 0.5902 0.3732 0.088 Uiso 1 1 calc R
H2SB H 0.7968 0.5669 0.4843 0.088 Uiso 1 1 calc R
C3S C 0.7426(6) 0.5044(3) 0.3791(7) 0.072(2) Uani 1 1 d .
H3SA H 0.7077 0.4887 0.4343 0.086 Uiso 1 1 calc R
H3SB H 0.6878 0.5058 0.3139 0.086 Uiso 1 1 calc R
C4S C 0.8388(8) 0.4702(4) 0.3654(12) 0.124(5) Uani 1 1 d .
H4SA H 0.8656 0.4480 0.4284 0.149 Uiso 1 1 calc R
H4SB H 0.8185 0.4446 0.3060 0.149 Uiso 1 1 calc R
O2S O 0.6331(19) 0.0541(9) 0.4105(18) 0.343(10) Uiso 1 1 d .
C5S C 0.7422(15) 0.0552(7) 0.4720(13) 0.152(5) Uiso 1 1 d .
C6S C 0.953(3) 0.0141(15) 0.541(3) 0.338(16) Uiso 1 1 d .
C7S C 0.809(4) 0.003(2) 0.496(4) 0.48(3) Uiso 1 1 d .
C8S C 0.397(2) 0.0143(13) 0.486(2) 0.322(14) Uiso 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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_3
N3 Zr1 N1 76.02(12) .
N3 Zr1 Cl3 160.66(9) .
N1 Zr1 Cl3 91.27(9) .
N3 Zr1 Cl1 92.33(9) .
N1 Zr1 Cl1 158.32(9) .
Cl3 Zr1 Cl1 94.70(5) .
N3 Zr1 Cl2 79.75(9) .
N1 Zr1 Cl2 78.06(9) .
Cl3 Zr1 Cl2 83.42(5) .
Cl1 Zr1 Cl2 81.94(4) .
N3 Zr1 C4 108.58(13) .
N1 Zr1 C4 77.47(14) .
Cl3 Zr1 C4 82.16(11) .
Cl1 Zr1 C4 123.98(11) .
Cl2 Zr1 C4 151.19(12) .
N3 Zr1 C1 70.43(14) .
N1 Zr1 C1 103.16(13) .
Cl3 Zr1 C1 127.53(11) .
Cl1 Zr1 C1 89.63(11) .
Cl2 Zr1 C1 148.64(11) .
C4 Zr1 C1 53.60(15) .
N3 Zr1 C5 76.30(13) .
N1 Zr1 C5 73.65(13) .
Cl3 Zr1 C5 114.49(10) .
Cl1 Zr1 C5 121.87(10) .
Cl2 Zr1 C5 146.47(10) .
C4 Zr1 C5 32.64(14) .
C1 Zr1 C5 32.57(14) .
N3 Zr1 C3 123.04(14) .
N1 Zr1 C3 108.74(14) .
Cl3 Zr1 C3 74.60(12) .
Cl1 Zr1 C3 92.94(12) .
Cl2 Zr1 C3 156.97(12) .
C4 Zr1 C3 32.14(15) .
C1 Zr1 C3 52.95(16) .
C5 Zr1 C3 53.49(14) .
N3 Zr1 C2 98.47(14) .
N1 Zr1 C2 126.04(14) .
Cl3 Zr1 C2 100.81(12) .
Cl1 Zr1 C2 73.19(11) .
Cl2 Zr1 C2 155.00(12) .
C4 Zr1 C2 53.08(16) .
C1 Zr1 C2 31.90(15) .
C5 Zr1 C2 53.39(14) .
C3 Zr1 C2 31.70(17) .
C20 N1 N2 104.7(4) .
C20 N1 Zr1 131.1(3) .
N2 N1 Zr1 118.2(3) .
C22 N2 N1 111.9(4) .
C22 N2 C7 126.3(4) .
N1 N2 C7 121.4(3) .
C25 N3 N4 105.3(3) .
C25 N3 Zr1 132.7(3) .
N4 N3 Zr1 121.1(2) .
C27 N4 N3 110.2(3) .
C27 N4 C7 126.8(4) .
N3 N4 C7 120.0(3) .
C2 C1 C5 108.7(4) .
C2 C1 Zr1 75.7(3) .
C5 C1 Zr1 73.9(2) .
C3 C2 C1 107.8(4) .
C3 C2 Zr1 73.2(3) .
C1 C2 Zr1 72.4(2) .
C2 C3 C4 108.7(4) .
C2 C3 Zr1 75.1(3) .
C4 C3 Zr1 73.0(3) .
C3 C4 C5 108.1(4) .
C3 C4 Zr1 74.9(3) .
C5 C4 Zr1 74.1(2) .
C1 C5 C4 106.6(4) .
C1 C5 C6 126.8(4) .
C4 C5 C6 126.4(4) .
C1 C5 Zr1 73.5(2) .
C4 C5 Zr1 73.2(2) .
C6 C5 Zr1 122.8(3) .
C5 C6 C8 110.2(3) .
C5 C6 C7 109.2(3) .
C8 C6 C7 113.9(3) .
C5 C6 C14 112.7(3) .
C8 C6 C14 103.6(3) .
C7 C6 C14 107.2(3) .
N2 C7 N4 109.3(3) .
N2 C7 C6 114.6(3) .
N4 C7 C6 112.9(3) .
C9 C8 C13 117.5(4) .
C9 C8 C6 117.3(4) .
C13 C8 C6 124.8(4) .
C10 C9 C8 122.2(4) .
C9 C10 C11 119.0(4) .
C12 C11 C10 119.7(5) .
C11 C12 C13 120.8(5) .
C12 C13 C8 120.7(4) .
C19 C14 C15 117.6(4) .
C19 C14 C6 123.4(4) .
C15 C14 C6 118.6(4) .
C16 C15 C14 121.7(4) .
C15 C16 C17 120.0(5) .
C18 C17 C16 118.9(4) .
C17 C18 C19 121.1(4) .
C14 C19 C18 120.6(4) .
N1 C20 C21 109.9(4) .
N1 C20 C23 124.1(4) .
C21 C20 C23 126.0(4) .
C22 C21 C20 107.8(4) .
N2 C22 C21 105.7(4) .
N2 C22 C24 123.7(4) .
C21 C22 C24 130.6(4) .
N3 C25 C26 110.2(4) .
N3 C25 C28 124.5(4) .
C26 C25 C28 125.3(4) .
C27 C26 C25 107.4(4) .
N4 C27 C26 106.7(4) .
N4 C27 C29 124.0(4) .
C26 C27 C29 129.2(4) .
C4S O1S C1S 110.4(7) .
O1S C1S C2S 107.0(8) .
C1S C2S C3S 105.8(7) .
C4S C3S C2S 105.5(7) .
O1S C4S C3S 106.8(7) .
O2S C5S C7S 122(3) .
C7S C6S C6S 117(4) 3_756
C5S C7S C6S 115(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N3 2.391(4) .
Zr1 N1 2.424(4) .
Zr1 Cl3 2.4682(13) .
Zr1 Cl1 2.4793(12) .
Zr1 Cl2 2.5129(12) .
Zr1 C4 2.523(4) .
Zr1 C1 2.529(4) .
Zr1 C5 2.534(4) .
Zr1 C3 2.548(4) .
Zr1 C2 2.572(4) .
N1 C20 1.346(6) .
N1 N2 1.384(5) .
N2 C22 1.363(5) .
N2 C7 1.440(5) .
N3 C25 1.342(5) .
N3 N4 1.392(5) .
N4 C27 1.364(6) .
N4 C7 1.465(5) .
C1 C2 1.403(6) .
C1 C5 1.420(6) .
C2 C3 1.398(7) .
C3 C4 1.404(6) .
C4 C5 1.421(6) .
C5 C6 1.525(6) .
C6 C8 1.550(6) .
C6 C7 1.568(6) .
C6 C14 1.568(6) .
C8 C9 1.389(6) .
C8 C13 1.397(6) .
C9 C10 1.382(7) .
C10 C11 1.400(7) .
C11 C12 1.370(7) .
C12 C13 1.386(7) .
C14 C19 1.395(6) .
C14 C15 1.395(6) .
C15 C16 1.381(7) .
C16 C17 1.399(7) .
C17 C18 1.369(7) .
C18 C19 1.396(6) .
C20 C21 1.403(7) .
C20 C23 1.485(7) .
C21 C22 1.363(7) .
C22 C24 1.487(7) .
C25 C26 1.388(6) .
C25 C28 1.493(6) .
C26 C27 1.365(6) .
C27 C29 1.481(7) .
O1S C4S 1.404(11) .
O1S C1S 1.419(12) .
C1S C2S 1.470(12) .
C2S C3S 1.476(10) .
C3S C4S 1.464(10) .
O2S C5S 1.42(2) .
C5S C7S 1.47(5) .
C6S C7S 1.77(5) .
C6S C6S 1.82(5) 3_756
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
N3 Zr1 N1 C20 -126.1(4) .
Cl3 Zr1 N1 C20 39.1(4) .
Cl1 Zr1 N1 C20 -67.0(5) .
Cl2 Zr1 N1 C20 -43.9(4) .
C4 Zr1 N1 C20 120.8(4) .
C1 Zr1 N1 C20 168.2(4) .
C5 Zr1 N1 C20 154.3(4) .
C3 Zr1 N1 C20 113.3(4) .
C2 Zr1 N1 C20 143.5(4) .
N3 Zr1 N1 N2 21.9(3) .
Cl3 Zr1 N1 N2 -172.8(3) .
Cl1 Zr1 N1 N2 81.1(4) .
Cl2 Zr1 N1 N2 104.2(3) .
C4 Zr1 N1 N2 -91.1(3) .
C1 Zr1 N1 N2 -43.7(3) .
C5 Zr1 N1 N2 -57.6(3) .
C3 Zr1 N1 N2 -98.6(3) .
C2 Zr1 N1 N2 -68.4(3) .
C20 N1 N2 C22 1.6(5) .
Zr1 N1 N2 C22 -154.1(3) .
C20 N1 N2 C7 -172.2(4) .
Zr1 N1 N2 C7 32.1(5) .
N1 Zr1 N3 C25 142.8(4) .
Cl3 Zr1 N3 C25 92.6(4) .
Cl1 Zr1 N3 C25 -18.7(4) .
Cl2 Zr1 N3 C25 62.6(4) .
C4 Zr1 N3 C25 -145.9(4) .
C1 Zr1 N3 C25 -107.5(4) .
C5 Zr1 N3 C25 -141.0(4) .
C3 Zr1 N3 C25 -113.8(4) .
C2 Zr1 N3 C25 -92.1(4) .
N1 Zr1 N3 N4 -50.0(3) .
Cl3 Zr1 N3 N4 -100.2(4) .
Cl1 Zr1 N3 N4 148.5(3) .
Cl2 Zr1 N3 N4 -130.1(3) .
C4 Zr1 N3 N4 21.4(3) .
C1 Zr1 N3 N4 59.7(3) .
C5 Zr1 N3 N4 26.2(3) .
C3 Zr1 N3 N4 53.5(3) .
C2 Zr1 N3 N4 75.1(3) .
C25 N3 N4 C27 -2.2(4) .
Zr1 N3 N4 C27 -172.5(3) .
C25 N3 N4 C7 -164.0(3) .
Zr1 N3 N4 C7 25.7(4) .
N3 Zr1 C1 C2 150.1(3) .
N1 Zr1 C1 C2 -140.1(3) .
Cl3 Zr1 C1 C2 -38.1(3) .
Cl1 Zr1 C1 C2 57.5(3) .
Cl2 Zr1 C1 C2 131.3(3) .
C4 Zr1 C1 C2 -76.8(3) .
C5 Zr1 C1 C2 -114.7(4) .
C3 Zr1 C1 C2 -36.4(3) .
N3 Zr1 C1 C5 -95.1(3) .
N1 Zr1 C1 C5 -25.4(3) .
Cl3 Zr1 C1 C5 76.6(3) .
Cl1 Zr1 C1 C5 172.3(2) .
Cl2 Zr1 C1 C5 -114.0(3) .
C4 Zr1 C1 C5 37.9(2) .
C3 Zr1 C1 C5 78.3(3) .
C2 Zr1 C1 C5 114.7(4) .
C5 C1 C2 C3 -2.0(5) .
Zr1 C1 C2 C3 65.1(3) .
C5 C1 C2 Zr1 -67.1(3) .
N3 Zr1 C2 C3 -143.9(3) .
N1 Zr1 C2 C3 -65.0(3) .
Cl3 Zr1 C2 C3 34.6(3) .
Cl1 Zr1 C2 C3 126.2(3) .
Cl2 Zr1 C2 C3 132.2(3) .
C4 Zr1 C2 C3 -37.0(3) .
C1 Zr1 C2 C3 -115.6(4) .
C5 Zr1 C2 C3 -78.0(3) .
N3 Zr1 C2 C1 -28.3(3) .
N1 Zr1 C2 C1 50.5(3) .
Cl3 Zr1 C2 C1 150.1(3) .
Cl1 Zr1 C2 C1 -118.2(3) .
Cl2 Zr1 C2 C1 -112.2(3) .
C4 Zr1 C2 C1 78.6(3) .
C5 Zr1 C2 C1 37.5(3) .
C3 Zr1 C2 C1 115.6(4) .
C1 C2 C3 C4 1.2(5) .
Zr1 C2 C3 C4 65.8(3) .
C1 C2 C3 Zr1 -64.6(3) .
N3 Zr1 C3 C2 44.1(3) .
N1 Zr1 C3 C2 129.3(3) .
Cl3 Zr1 C3 C2 -144.7(3) .
Cl1 Zr1 C3 C2 -50.6(3) .
Cl2 Zr1 C3 C2 -126.9(3) .
C4 Zr1 C3 C2 115.4(4) .
C1 Zr1 C3 C2 36.7(3) .
C5 Zr1 C3 C2 77.7(3) .
N3 Zr1 C3 C4 -71.3(3) .
N1 Zr1 C3 C4 13.9(3) .
Cl3 Zr1 C3 C4 99.9(3) .
Cl1 Zr1 C3 C4 -166.0(3) .
Cl2 Zr1 C3 C4 117.8(3) .
C1 Zr1 C3 C4 -78.7(3) .
C5 Zr1 C3 C4 -37.7(3) .
C2 Zr1 C3 C4 -115.4(4) .
C2 C3 C4 C5 0.1(5) .
Zr1 C3 C4 C5 67.3(3) .
C2 C3 C4 Zr1 -67.2(3) .
N3 Zr1 C4 C3 123.1(3) .
N1 Zr1 C4 C3 -166.5(3) .
Cl3 Zr1 C4 C3 -73.5(3) .
Cl1 Zr1 C4 C3 16.9(3) .
Cl2 Zr1 C4 C3 -134.1(3) .
C1 Zr1 C4 C3 76.5(3) .
C5 Zr1 C4 C3 114.3(4) .
C2 Zr1 C4 C3 36.4(3) .
N3 Zr1 C4 C5 8.8(3) .
N1 Zr1 C4 C5 79.2(3) .
Cl3 Zr1 C4 C5 172.2(3) .
Cl1 Zr1 C4 C5 -97.4(2) .
Cl2 Zr1 C4 C5 111.6(3) .
C1 Zr1 C4 C5 -37.8(2) .
C3 Zr1 C4 C5 -114.3(4) .
C2 Zr1 C4 C5 -77.9(3) .
C2 C1 C5 C4 2.1(5) .
Zr1 C1 C5 C4 -66.3(3) .
C2 C1 C5 C6 -172.6(4) .
Zr1 C1 C5 C6 119.0(4) .
C2 C1 C5 Zr1 68.4(3) .
C3 C4 C5 C1 -1.3(5) .
Zr1 C4 C5 C1 66.5(3) .
C3 C4 C5 C6 173.4(4) .
Zr1 C4 C5 C6 -118.8(4) .
C3 C4 C5 Zr1 -67.8(3) .
N3 Zr1 C5 C1 75.0(3) .
N1 Zr1 C5 C1 154.2(3) .
Cl3 Zr1 C5 C1 -122.0(2) .
Cl1 Zr1 C5 C1 -9.1(3) .
Cl2 Zr1 C5 C1 120.6(3) .
C4 Zr1 C5 C1 -113.6(4) .
C3 Zr1 C5 C1 -76.5(3) .
C2 Zr1 C5 C1 -36.7(3) .
N3 Zr1 C5 C4 -171.4(3) .
N1 Zr1 C5 C4 -92.2(3) .
Cl3 Zr1 C5 C4 -8.5(3) .
Cl1 Zr1 C5 C4 104.4(3) .
Cl2 Zr1 C5 C4 -125.8(2) .
C1 Zr1 C5 C4 113.6(4) .
C3 Zr1 C5 C4 37.1(3) .
C2 Zr1 C5 C4 76.9(3) .
N3 Zr1 C5 C6 -48.6(3) .
N1 Zr1 C5 C6 30.6(3) .
Cl3 Zr1 C5 C6 114.4(3) .
Cl1 Zr1 C5 C6 -132.7(3) .
Cl2 Zr1 C5 C6 -3.0(4) .
C4 Zr1 C5 C6 122.8(5) .
C1 Zr1 C5 C6 -123.6(5) .
C3 Zr1 C5 C6 159.9(4) .
C2 Zr1 C5 C6 -160.3(4) .
C1 C5 C6 C8 158.6(4) .
C4 C5 C6 C8 -15.0(6) .
Zr1 C5 C6 C8 -107.8(3) .
C1 C5 C6 C7 -75.6(5) .
C4 C5 C6 C7 110.7(5) .
Zr1 C5 C6 C7 17.9(5) .
C1 C5 C6 C14 43.5(6) .
C4 C5 C6 C14 -130.2(4) .
Zr1 C5 C6 C14 137.0(3) .
C22 N2 C7 N4 107.4(5) .
N1 N2 C7 N4 -79.7(4) .
C22 N2 C7 C6 -124.7(4) .
N1 N2 C7 C6 48.1(5) .
C27 N4 C7 N2 -114.9(4) .
N3 N4 C7 N2 43.7(5) .
C27 N4 C7 C6 116.3(4) .
N3 N4 C7 C6 -85.1(4) .
C5 C6 C7 N2 -73.1(4) .
C8 C6 C7 N2 50.5(5) .
C14 C6 C7 N2 164.4(3) .
C5 C6 C7 N4 52.9(5) .
C8 C6 C7 N4 176.4(3) .
C14 C6 C7 N4 -69.6(4) .
C5 C6 C8 C9 -52.5(5) .
C7 C6 C8 C9 -175.6(4) .
C14 C6 C8 C9 68.3(5) .
C5 C6 C8 C13 134.2(5) .
C7 C6 C8 C13 11.1(6) .
C14 C6 C8 C13 -105.0(5) .
C13 C8 C9 C10 -2.9(7) .
C6 C8 C9 C10 -176.7(4) .
C8 C9 C10 C11 1.4(8) .
C9 C10 C11 C12 0.4(8) .
C10 C11 C12 C13 -0.5(9) .
C11 C12 C13 C8 -1.1(9) .
C9 C8 C13 C12 2.7(8) .
C6 C8 C13 C12 176.0(5) .
C5 C6 C14 C19 8.1(6) .
C8 C6 C14 C19 -111.0(4) .
C7 C6 C14 C19 128.3(4) .
C5 C6 C14 C15 -179.7(4) .
C8 C6 C14 C15 61.2(5) .
C7 C6 C14 C15 -59.5(5) .
C19 C14 C15 C16 -2.2(7) .
C6 C14 C15 C16 -174.9(4) .
C14 C15 C16 C17 1.6(8) .
C15 C16 C17 C18 -0.8(8) .
C16 C17 C18 C19 0.6(7) .
C15 C14 C19 C18 2.0(6) .
C6 C14 C19 C18 174.4(4) .
C17 C18 C19 C14 -1.3(7) .
N2 N1 C20 C21 -0.3(5) .
Zr1 N1 C20 C21 150.9(3) .
N2 N1 C20 C23 178.7(5) .
Zr1 N1 C20 C23 -30.1(7) .
N1 C20 C21 C22 -1.1(6) .
C23 C20 C21 C22 180.0(5) .
N1 N2 C22 C21 -2.3(5) .
C7 N2 C22 C21 171.2(4) .
N1 N2 C22 C24 178.6(4) .
C7 N2 C22 C24 -7.9(7) .
C20 C21 C22 N2 2.0(5) .
C20 C21 C22 C24 -179.0(5) .
N4 N3 C25 C26 0.9(5) .
Zr1 N3 C25 C26 169.6(3) .
N4 N3 C25 C28 -178.5(4) .
Zr1 N3 C25 C28 -9.8(6) .
N3 C25 C26 C27 0.7(5) .
C28 C25 C26 C27 -179.9(4) .
N3 N4 C27 C26 2.7(5) .
C7 N4 C27 C26 162.9(4) .
N3 N4 C27 C29 -177.9(4) .
C7 N4 C27 C29 -17.6(7) .
C25 C26 C27 N4 -2.0(5) .
C25 C26 C27 C29 178.5(5) .
C4S O1S C1S C2S -2.6(14) .
O1S C1S C2S C3S -10.9(12) .
C1S C2S C3S C4S 19.7(12) .
C1S O1S C4S C3S 15.1(14) .
C2S C3S C4S O1S -21.5(12) .
O2S C5S C7S C6S 163(2) .
C6S C6S C7S C5S -117(4) 3_756
