data_s93
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. Simon Lancaster
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C25 H25 Cl N2 O4 Zr, 0.5(C H2 Cl2)'
_chemical_formula_sum
 'C25.50 H26 Cl2 N2 O4 Zr'
_chemical_formula_weight          586.60
 
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            Monoclinic
_symmetry_space_group_name_H-M    C2/c
_symmetry_space_group_name_hall   '-C 2yc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    25.787(4)
_cell_length_b                    12.6876(15)
_cell_length_c                    15.5818(17)
_cell_angle_alpha                 90.00
_cell_angle_beta                  106.758(12)
_cell_angle_gamma                 90.00
_cell_volume                      4881.5(11)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9165
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.26
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.596
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2392
_exptl_absorpt_coefficient_mu     0.705
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8162
_exptl_absorpt_correction_T_max   0.9860
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             35994
_diffrn_reflns_av_R_equivalents   0.1107
_diffrn_reflns_av_sigmaI/netI     0.0932
_diffrn_reflns_limit_h_min        -33
_diffrn_reflns_limit_h_max        33
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          27.48
_reflns_number_total              5546
_reflns_number_gt                 3385
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_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)+(0.0592P)²+0.0000P] 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          5546
_refine_ls_number_parameters      314
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1119
_refine_ls_R_factor_gt            0.0540
_refine_ls_wR_factor_ref          0.1189
_refine_ls_wR_factor_gt           0.1013
_refine_ls_goodness_of_fit_ref    0.992
_refine_ls_restrained_S_all       0.992
_refine_ls_shift/su_max           0.001
_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 0.21960(16) 0.4734(3) 0.1716(3) 0.0399(10) Uani 1 1 d . . .
H1A H 0.2531 0.4330 0.1760 0.048 Uiso 1 1 calc R . .
H1B H 0.2230 0.5089 0.2295 0.048 Uiso 1 1 calc R . .
C2 C 0.20870(16) 0.5525(3) 0.0956(2) 0.0363(9) Uani 1 1 d . . .
H2A H 0.2144 0.6254 0.1191 0.044 Uiso 1 1 calc R . .
H2B H 0.2327 0.5397 0.0573 0.044 Uiso 1 1 calc R . .
C3 C 0.13662(15) 0.4456(3) 0.0770(2) 0.0319(9) Uani 1 1 d . . .
C4 C 0.08319(15) 0.4076(3) 0.0296(2) 0.0319(9) Uani 1 1 d . . .
C5 C 0.06008(16) 0.3206(3) 0.0611(2) 0.0311(9) Uani 1 1 d . . .
C6 C 0.00899(16) 0.2831(3) 0.0134(2) 0.0363(9) Uani 1 1 d . . .
C7 C -0.01857(17) 0.3348(3) -0.0645(3) 0.0408(10) Uani 1 1 d . . .
H7 H -0.0537 0.3108 -0.0968 0.049 Uiso 1 1 calc R . .
C8 C 0.00334(17) 0.4205(3) -0.0969(3) 0.0407(10) Uani 1 1 d . . .
H8 H -0.0163 0.4536 -0.1512 0.049 Uiso 1 1 calc R . .
C9 C 0.05325(17) 0.4570(3) -0.0502(2) 0.0381(10) Uani 1 1 d . . .
H9 H 0.0680 0.5165 -0.0719 0.046 Uiso 1 1 calc R . .
C10 C -0.01351(17) 0.1882(3) 0.0488(3) 0.0428(10) Uani 1 1 d . . .
H10A H -0.0501 0.1734 0.0102 0.064 Uiso 1 1 calc R . .
H10B H -0.0148 0.2024 0.1099 0.064 Uiso 1 1 calc R . .
H10C H 0.0098 0.1271 0.0492 0.064 Uiso 1 1 calc R . .
C11 C 0.13342(15) 0.1151(3) 0.0378(2) 0.0351(9) Uani 1 1 d . . .
H11A H 0.1073 0.1656 0.0001 0.042 Uiso 1 1 calc R . .
H11B H 0.1136 0.0655 0.0660 0.042 Uiso 1 1 calc R . .
C12 C 0.16427(16) 0.0561(3) -0.0173(2) 0.0396(10) Uani 1 1 d . . .
H12A H 0.1609 -0.0210 -0.0111 0.047 Uiso 1 1 calc R . .
H12B H 0.1505 0.0752 -0.0814 0.047 Uiso 1 1 calc R . .
C13 C 0.22185(17) 0.1523(3) 0.0912(2) 0.0321(9) Uani 1 1 d . . .
C14 C 0.27531(15) 0.1910(3) 0.1406(2) 0.0297(9) Uani 1 1 d . . .
C15 C 0.28274(15) 0.2405(3) 0.2237(2) 0.0294(8) Uani 1 1 d . . .
C16 C 0.33455(16) 0.2790(3) 0.2710(2) 0.0322(9) Uani 1 1 d . . .
C17 C 0.37681(17) 0.2651(3) 0.2334(3) 0.0381(10) Uani 1 1 d . . .
H17 H 0.4117 0.2909 0.2645 0.046 Uiso 1 1 calc R . .
C18 C 0.36953(17) 0.2144(3) 0.1515(3) 0.0405(10) Uani 1 1 d . . .
H18 H 0.3992 0.2055 0.1275 0.049 Uiso 1 1 calc R . .
C19 C 0.31938(16) 0.1776(3) 0.1061(2) 0.0360(9) Uani 1 1 d . . .
H19 H 0.3143 0.1425 0.0504 0.043 Uiso 1 1 calc R . .
C20 C 0.34212(16) 0.3346(3) 0.3586(2) 0.0381(10) Uani 1 1 d . . .
H20A H 0.3385 0.2838 0.4039 0.057 Uiso 1 1 calc R . .
H20B H 0.3146 0.3897 0.3515 0.057 Uiso 1 1 calc R . .
H20C H 0.3782 0.3665 0.3776 0.057 Uiso 1 1 calc R . .
C21 C 0.12740(18) 0.2599(3) 0.3694(3) 0.0415(10) Uani 1 1 d . . .
H21 H 0.1113 0.1975 0.3839 0.050 Uiso 1 1 calc R . .
C22 C 0.18237(18) 0.2841(3) 0.3969(2) 0.0426(10) Uani 1 1 d . . .
H22 H 0.2104 0.2407 0.4325 0.051 Uiso 1 1 calc R . .
C23 C 0.18927(19) 0.3833(3) 0.3630(3) 0.0451(11) Uani 1 1 d . . .
H23 H 0.2226 0.4198 0.3722 0.054 Uiso 1 1 calc R . .
C24 C 0.13827(19) 0.4191(3) 0.3130(3) 0.0457(11) Uani 1 1 d . . .
H24 H 0.1309 0.4842 0.2817 0.055 Uiso 1 1 calc R . .
C25 C 0.10001(18) 0.3432(3) 0.3170(3) 0.0457(11) Uani 1 1 d . . .
H25 H 0.0621 0.3474 0.2891 0.055 Uiso 1 1 calc R . .
N1 N 0.17126(12) 0.4034(2) 0.14638(19) 0.0307(7) Uani 1 1 d . . .
N11 N 0.17656(13) 0.1712(2) 0.10680(18) 0.0293(7) Uani 1 1 d . . .
O1 O 0.15217(10) 0.53531(19) 0.04548(16) 0.0370(6) Uani 1 1 d . . .
O2 O 0.08675(10) 0.27160(18) 0.13673(16) 0.0334(6) Uani 1 1 d . . .
O11 O 0.22014(11) 0.08976(19) 0.01993(16) 0.0385(7) Uani 1 1 d . . .
O12 O 0.24234(10) 0.25202(16) 0.26025(15) 0.0291(6) Uani 1 1 d . . .
Cl1 Cl 0.14486(4) 0.06670(7) 0.25968(6) 0.0367(2) Uani 1 1 d . . .
Zr1 Zr 0.159962(15) 0.25805(3) 0.22889(2) 0.02844(13) Uani 1 1 d . . .
C31 C 0.5000 0.5024(4) 0.2500 0.0444(15) Uani 1 2 d S . .
H31A H 0.4688 0.5483 0.2493 0.053 Uiso 0.50 1 calc PR . .
H31B H 0.5312 0.5483 0.2507 0.053 Uiso 0.50 1 calc PR . .
Cl31 Cl 0.48375(5) 0.42349(9) 0.15265(7) 0.0547(3) 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 1.488(5) . ?
C1 C2 1.515(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.458(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.302(4) . ?
C3 O1 1.346(4) . ?
C3 C4 1.446(5) . ?
C4 C9 1.407(5) . ?
C4 C5 1.408(5) . ?
C5 O2 1.335(4) . ?
C5 C6 1.396(5) . ?
C6 C7 1.382(5) . ?
C6 C10 1.508(6) . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N11 1.486(4) . ?
C11 C12 1.524(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O11 1.453(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N11 1.282(5) . ?
C13 O11 1.356(4) . ?
C13 C14 1.457(5) . ?
C14 C19 1.400(5) . ?
C14 C15 1.402(5) . ?
C15 O12 1.331(4) . ?
C15 C16 1.413(5) . ?
C16 C17 1.389(5) . ?
C16 C20 1.498(5) . ?
C17 C18 1.392(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.392(6) . ?
C21 C25 1.397(6) . ?
C21 Zr1 2.562(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(6) . ?
C22 Zr1 2.534(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(6) . ?
C23 Zr1 2.560(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 Zr1 2.575(4) . ?
C24 H24 0.9500 . ?
C25 Zr1 2.582(4) . ?
C25 H25 0.9500 . ?
N1 Zr1 2.314(3) . ?
N11 Zr1 2.343(3) . ?
O2 Zr1 2.023(3) . ?
O12 Zr1 2.039(3) . ?
Cl1 Zr1 2.5267(10) . ?
C31 Cl31 1.764(3) . ?
C31 Cl31 1.764(3) 2_655 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
 
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 103.7(3) . . ?
N1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
O1 C2 C1 104.5(3) . . ?
O1 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 O1 116.4(3) . . ?
N1 C3 C4 127.7(3) . . ?
O1 C3 C4 115.8(3) . . ?
C9 C4 C5 118.5(3) . . ?
C9 C4 C3 120.2(3) . . ?
C5 C4 C3 121.3(3) . . ?
O2 C5 C6 118.6(3) . . ?
O2 C5 C4 120.7(3) . . ?
C6 C5 C4 120.7(3) . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 C10 123.0(4) . . ?
C5 C6 C10 118.7(3) . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C4 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N11 C11 C12 103.8(3) . . ?
N11 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
N11 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
O11 C12 C11 104.5(3) . . ?
O11 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
O11 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N11 C13 O11 116.6(3) . . ?
N11 C13 C14 127.8(3) . . ?
O11 C13 C14 115.6(3) . . ?
C19 C14 C15 119.9(3) . . ?
C19 C14 C13 120.4(3) . . ?
C15 C14 C13 119.7(3) . . ?
O12 C15 C14 121.9(3) . . ?
O12 C15 C16 118.6(3) . . ?
C14 C15 C16 119.5(4) . . ?
C17 C16 C15 118.4(4) . . ?
C17 C16 C20 122.1(3) . . ?
C15 C16 C20 119.5(4) . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 108.1(4) . . ?
C22 C21 Zr1 73.1(2) . . ?
C25 C21 Zr1 75.0(2) . . ?
C22 C21 H21 126.0 . . ?
C25 C21 H21 126.0 . . ?
Zr1 C21 H21 117.9 . . ?
C21 C22 C23 108.2(4) . . ?
C21 C22 Zr1 75.2(2) . . ?
C23 C22 Zr1 75.1(2) . . ?
C21 C22 H22 125.9 . . ?
C23 C22 H22 125.9 . . ?
Zr1 C22 H22 115.9 . . ?
C22 C23 C24 107.6(4) . . ?
C22 C23 Zr1 73.1(2) . . ?
C24 C23 Zr1 74.8(2) . . ?
C22 C23 H23 126.2 . . ?
C24 C23 H23 126.2 . . ?
Zr1 C23 H23 117.9 . . ?
C25 C24 C23 108.4(4) . . ?
C25 C24 Zr1 74.6(2) . . ?
C23 C24 Zr1 73.6(2) . . ?
C25 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
Zr1 C24 H24 117.9 . . ?
C24 C25 C21 107.7(4) . . ?
C24 C25 Zr1 74.1(2) . . ?
C21 C25 Zr1 73.4(2) . . ?
C24 C25 H25 126.1 . . ?
C21 C25 H25 126.1 . . ?
Zr1 C25 H25 118.3 . . ?
C3 N1 C1 107.2(3) . . ?
C3 N1 Zr1 128.5(2) . . ?
C1 N1 Zr1 124.0(2) . . ?
C13 N11 C11 107.9(3) . . ?
C13 N11 Zr1 129.1(2) . . ?
C11 N11 Zr1 122.6(2) . . ?
C3 O1 C2 106.7(3) . . ?
C5 O2 Zr1 143.5(2) . . ?
C13 O11 C12 107.0(3) . . ?
C15 O12 Zr1 142.3(2) . . ?
O2 Zr1 O12 150.20(10) . . ?
O2 Zr1 N1 77.24(10) . . ?
O12 Zr1 N1 82.75(10) . . ?
O2 Zr1 N11 79.35(10) . . ?
O12 Zr1 N11 75.83(10) . . ?
N1 Zr1 N11 80.92(9) . . ?
O2 Zr1 Cl1 93.04(7) . . ?
O12 Zr1 Cl1 97.20(6) . . ?
N1 Zr1 Cl1 157.27(7) . . ?
N11 Zr1 Cl1 77.07(7) . . ?
O2 Zr1 C22 127.61(12) . . ?
O12 Zr1 C22 81.13(12) . . ?
N1 Zr1 C22 116.22(12) . . ?
N11 Zr1 C22 149.27(12) . . ?
Cl1 Zr1 C22 86.05(10) . . ?
O2 Zr1 C23 121.48(12) . . ?
O12 Zr1 C23 77.63(12) . . ?
N1 Zr1 C23 84.48(12) . . ?
N11 Zr1 C23 151.05(12) . . ?
Cl1 Zr1 C23 117.83(10) . . ?
C22 Zr1 C23 31.79(13) . . ?
O2 Zr1 C21 97.88(13) . . ?
O12 Zr1 C21 111.78(12) . . ?
N1 Zr1 C21 126.33(11) . . ?
N11 Zr1 C21 151.67(11) . . ?
Cl1 Zr1 C21 74.92(9) . . ?
C22 Zr1 C21 31.70(13) . . ?
C23 Zr1 C21 52.33(13) . . ?
O2 Zr1 C24 89.93(12) . . ?
O12 Zr1 C24 105.78(12) . . ?
N1 Zr1 C24 74.39(12) . . ?
N11 Zr1 C24 154.74(12) . . ?
Cl1 Zr1 C24 126.72(10) . . ?
C22 Zr1 C24 52.32(13) . . ?
C23 Zr1 C24 31.58(13) . . ?
C21 Zr1 C24 52.03(13) . . ?
O2 Zr1 C25 76.26(12) . . ?
O12 Zr1 C25 129.08(11) . . ?
N1 Zr1 C25 98.77(12) . . ?
N11 Zr1 C25 155.02(13) . . ?
Cl1 Zr1 C25 98.76(10) . . ?
C22 Zr1 C25 52.36(13) . . ?
C23 Zr1 C25 52.21(14) . . ?
C21 Zr1 C25 31.51(12) . . ?
C24 Zr1 C25 31.34(13) . . ?
Cl31 C31 Cl31 110.8(3) . 2_655 ?
Cl31 C31 H31A 109.5 . . ?
Cl31 C31 H31A 109.5 2_655 . ?
Cl31 C31 H31B 109.5 . . ?
Cl31 C31 H31B 109.5 2_655 . ?
H31A C31 H31B 108.1 . . ?
 
_diffrn_measured_fraction_theta_max    0.991
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.991
_refine_diff_density_max    0.439
_refine_diff_density_min   -0.770
_refine_diff_density_rms    0.094
