data_04src0772
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C34 H36 Cl2 N2 O2 Zr'
_chemical_formula_sum
 'C34 H36 Cl2 N2 O2 Zr'
_chemical_formula_weight          666.77
 
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'
 'O'  'O'   0.0106   0.0060
 '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'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.7496(11)
_cell_length_b                    13.8365(19)
_cell_length_c                    14.3072(17)
_cell_angle_alpha                 72.530(10)
_cell_angle_beta                  75.045(10)
_cell_angle_gamma                 75.284(9)
_cell_volume                      1566.7(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7075
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        rod
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.413
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              688
_exptl_absorpt_coefficient_mu     0.555
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9068
_exptl_absorpt_correction_T_max   0.9782
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   '10cm confocal mirrors'
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             7095
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0330
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          3.31
_diffrn_reflns_theta_max          27.50
_reflns_number_total              7095
_reflns_number_gt                 6124
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'DENZO, COLLECT'
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0589P)²+4.9332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7095
_refine_ls_number_parameters      377
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0813
_refine_ls_R_factor_gt            0.0661
_refine_ls_wR_factor_ref          0.1695
_refine_ls_wR_factor_gt           0.1568
_refine_ls_goodness_of_fit_ref    1.110
_refine_ls_restrained_S_all       1.110
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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
C1 C 0.4044(6) 0.1548(4) 0.3830(3) 0.0198(9) Uani 1 1 d . . .
H1 H 0.2928 0.1619 0.4121 0.024 Uiso 1 1 calc R . .
C2 C 0.4865(6) 0.0534(3) 0.3732(3) 0.0188(9) Uani 1 1 d . . .
C3 C 0.3968(6) -0.0254(4) 0.4097(3) 0.0224(9) Uani 1 1 d . . .
H3 H 0.2841 -0.0098 0.4346 0.027 Uiso 1 1 calc R . .
C4 C 0.4724(6) -0.1254(4) 0.4095(3) 0.0237(10) Uani 1 1 d . . .
H4 H 0.4116 -0.1788 0.4311 0.028 Uiso 1 1 calc R . .
C5 C 0.6367(6) -0.1476(4) 0.3777(4) 0.0225(10) Uani 1 1 d . . .
H5 H 0.6869 -0.2178 0.3813 0.027 Uiso 1 1 calc R . .
C6 C 0.7344(6) -0.0730(3) 0.3401(3) 0.0201(9) Uani 1 1 d . . .
C7 C 0.6535(5) 0.0310(3) 0.3337(3) 0.0180(9) Uani 1 1 d . . .
C8 C 0.9177(6) -0.1005(3) 0.3101(4) 0.0212(9) Uani 1 1 d . . .
C9 C 1.0000(6) -0.0561(4) 0.3668(4) 0.0282(11) Uani 1 1 d . . .
H9A H 0.9640 0.0190 0.3529 0.042 Uiso 1 1 calc R . .
H9B H 1.1172 -0.0726 0.3448 0.042 Uiso 1 1 calc R . .
H9C H 0.9710 -0.0865 0.4388 0.042 Uiso 1 1 calc R . .
C10 C 0.9784(7) -0.2182(4) 0.3363(4) 0.0319(12) Uani 1 1 d . . .
H10A H 0.9475 -0.2463 0.4085 0.048 Uiso 1 1 calc R . .
H10B H 1.0961 -0.2334 0.3161 0.048 Uiso 1 1 calc R . .
H10C H 0.9304 -0.2499 0.3010 0.048 Uiso 1 1 calc R . .
C11 C 0.9714(6) -0.0597(4) 0.1964(4) 0.0257(10) Uani 1 1 d . . .
H11A H 0.9152 -0.0863 0.1613 0.038 Uiso 1 1 calc R . .
H11B H 1.0880 -0.0827 0.1771 0.038 Uiso 1 1 calc R . .
H11C H 0.9452 0.0159 0.1785 0.038 Uiso 1 1 calc R . .
C12 C 0.3546(6) 0.3301(3) 0.3771(3) 0.0205(9) Uani 1 1 d . . .
C13 C 0.2042(6) 0.3575(4) 0.3514(4) 0.0267(10) Uani 1 1 d . . .
H13 H 0.1700 0.3142 0.3236 0.032 Uiso 1 1 calc R . .
C14 C 0.1040(7) 0.4496(4) 0.3670(4) 0.0368(13) Uani 1 1 d . . .
H14 H 0.0007 0.4696 0.3496 0.044 Uiso 1 1 calc R . .
C15 C 0.1552(8) 0.5118(4) 0.4080(5) 0.0411(15) Uani 1 1 d . . .
H15 H 0.0876 0.5752 0.4174 0.049 Uiso 1 1 calc R . .
C16 C 0.3032(8) 0.4825(4) 0.4350(4) 0.0355(13) Uani 1 1 d . . .
H16 H 0.3363 0.5248 0.4645 0.043 Uiso 1 1 calc R . .
C17 C 0.4043(7) 0.3917(4) 0.4194(4) 0.0271(10) Uani 1 1 d . . .
H17 H 0.5070 0.3717 0.4377 0.033 Uiso 1 1 calc R . .
C18 C 0.4259(5) 0.3701(4) 0.1189(3) 0.0191(9) Uani 1 1 d . . .
H18 H 0.3471 0.3646 0.0868 0.023 Uiso 1 1 calc R . .
C19 C 0.4210(5) 0.4720(3) 0.1274(3) 0.0185(9) Uani 1 1 d . . .
C20 C 0.2993(6) 0.5511(4) 0.0910(3) 0.0206(9) Uani 1 1 d . . .
H20 H 0.2211 0.5362 0.0647 0.025 Uiso 1 1 calc R . .
C21 C 0.2936(6) 0.6506(4) 0.0935(4) 0.0256(10) Uani 1 1 d . . .
H21 H 0.2073 0.7042 0.0733 0.031 Uiso 1 1 calc R . .
C22 C 0.4157(6) 0.6718(4) 0.1259(4) 0.0242(10) Uani 1 1 d . . .
H22 H 0.4130 0.7414 0.1240 0.029 Uiso 1 1 calc R . .
C23 C 0.5415(6) 0.5964(3) 0.1610(3) 0.0192(9) Uani 1 1 d . . .
C24 C 0.5357(5) 0.4934(3) 0.1674(3) 0.0169(8) Uani 1 1 d . . .
C25 C 0.6804(6) 0.6242(3) 0.1885(4) 0.0217(9) Uani 1 1 d . . .
C26 C 0.8425(6) 0.5776(4) 0.1316(4) 0.0317(12) Uani 1 1 d . . .
H26A H 0.8535 0.5024 0.1479 0.048 Uiso 1 1 calc R . .
H26B H 0.9303 0.5946 0.1508 0.048 Uiso 1 1 calc R . .
H26C H 0.8475 0.6059 0.0595 0.048 Uiso 1 1 calc R . .
C27 C 0.6698(7) 0.7411(4) 0.1619(4) 0.0326(12) Uani 1 1 d . . .
H27A H 0.6649 0.7700 0.0910 0.049 Uiso 1 1 calc R . .
H27B H 0.7652 0.7558 0.1748 0.049 Uiso 1 1 calc R . .
H27C H 0.5726 0.7723 0.2028 0.049 Uiso 1 1 calc R . .
C28 C 0.6738(7) 0.5837(4) 0.3019(4) 0.0271(11) Uani 1 1 d . . .
H28A H 0.5687 0.6125 0.3378 0.041 Uiso 1 1 calc R . .
H28B H 0.7593 0.6047 0.3197 0.041 Uiso 1 1 calc R . .
H28C H 0.6892 0.5082 0.3205 0.041 Uiso 1 1 calc R . .
C29 C 0.4915(6) 0.1939(4) 0.1352(3) 0.0209(9) Uani 1 1 d . . .
C30 C 0.6197(6) 0.1210(4) 0.1019(4) 0.0227(9) Uani 1 1 d . . .
H30 H 0.7264 0.1339 0.0831 0.027 Uiso 1 1 calc R . .
C31 C 0.5897(7) 0.0293(4) 0.0964(4) 0.0285(11) Uani 1 1 d . . .
H31 H 0.6766 -0.0213 0.0748 0.034 Uiso 1 1 calc R . .
C32 C 0.4347(7) 0.0113(4) 0.1221(4) 0.0312(12) Uani 1 1 d . . .
H32 H 0.4155 -0.0520 0.1187 0.037 Uiso 1 1 calc R . .
C33 C 0.3070(6) 0.0845(4) 0.1528(4) 0.0277(11) Uani 1 1 d . . .
H33 H 0.2001 0.0722 0.1689 0.033 Uiso 1 1 calc R . .
C34 C 0.3348(6) 0.1761(4) 0.1603(4) 0.0225(10) Uani 1 1 d . . .
H34 H 0.2475 0.2263 0.1823 0.027 Uiso 1 1 calc R . .
N1 N 0.4645(5) 0.2385(3) 0.3569(3) 0.0180(7) Uani 1 1 d . . .
N2 N 0.5237(5) 0.2848(3) 0.1493(3) 0.0175(7) Uani 1 1 d . . .
O1 O 0.7304(4) 0.1086(2) 0.2911(2) 0.0174(6) Uani 1 1 d . . .
O2 O 0.6395(4) 0.4147(2) 0.2108(2) 0.0181(6) Uani 1 1 d . . .
Cl1 Cl 0.83863(16) 0.26756(9) 0.37977(10) 0.0284(3) Uani 1 1 d . . .
Cl2 Cl 0.93671(14) 0.25588(9) 0.11059(9) 0.0257(3) Uani 1 1 d . . .
Zr1 Zr 0.71093(5) 0.26195(3) 0.24998(3) 0.01632(13) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
C1 N1 1.306(6) . ?
C1 C2 1.435(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(6) . ?
C2 C7 1.414(7) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(6) . ?
C6 C8 1.527(7) . ?
C7 O1 1.319(5) . ?
C8 C10 1.540(6) . ?
C8 C11 1.541(7) . ?
C8 C9 1.543(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.384(7) . ?
C12 C13 1.387(7) . ?
C12 N1 1.440(6) . ?
C13 C14 1.394(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N2 1.299(6) . ?
C18 C19 1.440(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(6) . ?
C19 C24 1.404(6) . ?
C20 C21 1.377(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.413(6) . ?
C23 C25 1.534(6) . ?
C24 O2 1.333(5) . ?
C25 C27 1.530(6) . ?
C25 C26 1.532(7) . ?
C25 C28 1.540(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.391(7) . ?
C29 C30 1.393(7) . ?
C29 N2 1.436(6) . ?
C30 C31 1.386(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N1 Zr1 2.334(4) . ?
N2 Zr1 2.354(4) . ?
O1 Zr1 2.000(3) . ?
O2 Zr1 1.993(3) . ?
Cl1 Zr1 2.4300(12) . ?
Cl2 Zr1 2.4227(13) . ?
 
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
N1 C1 C2 127.9(4) . . ?
N1 C1 H1 116.0 . . ?
C2 C1 H1 116.0 . . ?
C3 C2 C7 120.3(4) . . ?
C3 C2 C1 117.4(4) . . ?
C7 C2 C1 122.1(4) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 123.9(5) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C7 116.0(4) . . ?
C5 C6 C8 122.7(4) . . ?
C7 C6 C8 121.2(4) . . ?
O1 C7 C2 118.4(4) . . ?
O1 C7 C6 121.5(4) . . ?
C2 C7 C6 120.1(4) . . ?
C6 C8 C10 111.4(4) . . ?
C6 C8 C11 110.2(4) . . ?
C10 C8 C11 107.6(4) . . ?
C6 C8 C9 110.8(4) . . ?
C10 C8 C9 106.5(4) . . ?
C11 C8 C9 110.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 121.0(5) . . ?
C17 C12 N1 118.6(4) . . ?
C13 C12 N1 120.4(4) . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
N2 C18 C19 128.6(4) . . ?
N2 C18 H18 115.7 . . ?
C19 C18 H18 115.7 . . ?
C20 C19 C24 120.5(4) . . ?
C20 C19 C18 117.3(4) . . ?
C24 C19 C18 122.2(4) . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 123.5(4) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C22 C23 C24 116.2(4) . . ?
C22 C23 C25 121.7(4) . . ?
C24 C23 C25 122.1(4) . . ?
O2 C24 C19 118.7(4) . . ?
O2 C24 C23 120.8(4) . . ?
C19 C24 C23 120.5(4) . . ?
C27 C25 C26 107.6(4) . . ?
C27 C25 C23 111.7(4) . . ?
C26 C25 C23 110.2(4) . . ?
C27 C25 C28 107.5(4) . . ?
C26 C25 C28 110.0(4) . . ?
C23 C25 C28 109.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
C34 C29 C30 120.4(4) . . ?
C34 C29 N2 120.2(4) . . ?
C30 C29 N2 119.4(4) . . ?
C31 C30 C29 119.3(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.5(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 119.5(5) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C1 N1 C12 116.2(4) . . ?
C1 N1 Zr1 125.6(3) . . ?
C12 N1 Zr1 116.6(3) . . ?
C18 N2 C29 115.3(4) . . ?
C18 N2 Zr1 125.9(3) . . ?
C29 N2 Zr1 117.7(3) . . ?
C7 O1 Zr1 146.0(3) . . ?
C24 O2 Zr1 146.3(3) . . ?
O2 Zr1 O1 167.04(12) . . ?
O2 Zr1 N1 92.60(13) . . ?
O1 Zr1 N1 76.66(13) . . ?
O2 Zr1 N2 76.80(13) . . ?
O1 Zr1 N2 92.90(13) . . ?
N1 Zr1 N2 72.78(13) . . ?
O2 Zr1 Cl2 95.18(10) . . ?
O1 Zr1 Cl2 93.06(10) . . ?
N1 Zr1 Cl2 161.23(10) . . ?
N2 Zr1 Cl2 92.41(10) . . ?
O2 Zr1 Cl1 93.36(10) . . ?
O1 Zr1 Cl1 94.72(9) . . ?
N1 Zr1 Cl1 94.70(10) . . ?
N2 Zr1 Cl1 163.42(10) . . ?
Cl2 Zr1 Cl1 101.85(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.984
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.984
_refine_diff_density_max    1.283
_refine_diff_density_min   -1.054
_refine_diff_density_rms    0.147
