# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
#TrackingRef '- Zr.CIF'

_journal_coden_Cambridge         0222
#===

# 1. SUBMISSION DETAILS

_publ_contact_author             
# Name and address of author for correspondence
;
Ying Mu
State Key Laboratory for Supramolecular Structure and Materials
School of Chemistry, Jilin University
Changchun, 130012
P.R. China
;
_publ_contact_author_phone       86(431)85168376
_publ_contact_author_fax         86(431)85193421
_publ_contact_author_email       Ymu@jlu.edu.cn
_publ_requested_coeditor_name    ?

#===

# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
Cyclopentadienyltitanium(IV) Anilide Complexes Cp'TiCl2[N(2,6-R12C6H3)R2]:
Synthesis, Structures and Catalytic Properties for Ethylene Polymerization
and Copolymerization with 1-Hexene
;
loop_
_publ_author_name
_publ_author_address
#<--'Last name first name'
'Kefeng Liu'
;
State Key Laboratory for Supramolecular Structure and Materials
School of Chemistry, Jilin University
Changchun, Jilin. 130012
P.R.China
;
'Qiaolin Wu'
;
State Key Laboratory for Supramolecular Structure and Materials
School of Chemistry, Jilin University
Changchun, Jilin. 130012
P.R.China
;
'Wei Gao'
;
State Key Laboratory for Supramolecular Structure and Materials
School of Chemistry, Jilin University
Changchun, Jilin. 130012
P.R.China

;
'Ying Mu'
;
State Key Laboratory for Supramolecular Structure and Materials
School of Chemistry, Jilin University
Changchun, Jilin. 130012
P.R.China
;
_publ_contact_author_name        'Ying Mu'
#===

# 3. CIF files

data_lkf1
_database_code_depnum_ccdc_archive 'CCDC 804798'
#TrackingRef '- Zr.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H35 Cl2 N Zr'
_chemical_formula_weight         487.64

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2297(3)
_cell_length_b                   12.1798(4)
_cell_length_c                   21.4452(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2410.78(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12501
_cell_measurement_theta_min      0.99
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13134
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.02
_reflns_number_total             4729
_reflns_number_gt                4598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0306P)^2^+0.3349P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         4729
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Zr1 Zr 0.787547(18) 0.516094(13) 0.975493(8) 0.02592(5) Uani 1 1 d . . .
Cl1 Cl 0.84766(7) 0.68137(4) 1.03204(3) 0.05202(16) Uani 1 1 d . . .
Cl2 Cl 0.56688(5) 0.44624(5) 1.02109(3) 0.04493(13) Uani 1 1 d . . .
N1 N 0.72743(19) 0.56859(13) 0.89027(7) 0.0315(3) Uani 1 1 d . . .
C1 C 0.9863(2) 0.40803(16) 0.92407(9) 0.0289(4) Uani 1 1 d . . .
C2 C 1.05274(19) 0.46831(14) 0.97294(9) 0.0306(4) Uani 1 1 d . . .
C3 C 0.9975(2) 0.42846(15) 1.03058(9) 0.0312(4) Uani 1 1 d . . .
C4 C 0.8975(2) 0.34267(14) 1.01757(10) 0.0320(4) Uani 1 1 d . . .
C5 C 0.8897(2) 0.33171(15) 0.95143(9) 0.0308(4) Uani 1 1 d . . .
C6 C 1.0295(3) 0.4099(2) 0.85668(9) 0.0404(5) Uani 1 1 d . . .
H6A H 1.1044 0.3566 0.8496 0.061 Uiso 1 1 calc R . .
H6B H 1.0647 0.4816 0.8460 0.061 Uiso 1 1 calc R . .
H6C H 0.9469 0.3926 0.8313 0.061 Uiso 1 1 calc R . .
C7 C 1.1705(2) 0.55176(18) 0.96717(12) 0.0454(5) Uani 1 1 d . . .
H7A H 1.1520 0.6114 0.9953 0.068 Uiso 1 1 calc R . .
H7B H 1.1734 0.5790 0.9252 0.068 Uiso 1 1 calc R . .
H7C H 1.2619 0.5185 0.9773 0.068 Uiso 1 1 calc R . .
C8 C 1.0438(3) 0.4664(2) 1.09463(10) 0.0480(6) Uani 1 1 d . . .
H8A H 1.1449 0.4510 1.1004 0.072 Uiso 1 1 calc R . .
H8B H 0.9884 0.4284 1.1257 0.072 Uiso 1 1 calc R . .
H8C H 1.0276 0.5440 1.0984 0.072 Uiso 1 1 calc R . .
C9 C 0.8247(3) 0.26876(19) 1.06387(11) 0.0487(6) Uani 1 1 d . . .
H9A H 0.8804 0.2027 1.0686 0.073 Uiso 1 1 calc R . .
H9B H 0.7293 0.2507 1.0493 0.073 Uiso 1 1 calc R . .
H9C H 0.8178 0.3056 1.1033 0.073 Uiso 1 1 calc R . .
C10 C 0.8009(3) 0.24773(17) 0.91739(11) 0.0437(5) Uani 1 1 d . . .
H10A H 0.7849 0.2717 0.8753 0.066 Uiso 1 1 calc R . .
H10B H 0.7093 0.2388 0.9380 0.066 Uiso 1 1 calc R . .
H10C H 0.8515 0.1789 0.9170 0.066 Uiso 1 1 calc R . .
C11 C 0.6058(3) 0.6422(2) 0.90701(11) 0.0466(6) Uani 1 1 d . . .
H11A H 0.6268 0.7154 0.8930 0.070 Uiso 1 1 calc R . .
H11B H 0.5931 0.6423 0.9514 0.070 Uiso 1 1 calc R . .
H11C H 0.5186 0.6167 0.8874 0.070 Uiso 1 1 calc R . .
C12 C 0.7594(2) 0.56879(16) 0.82450(9) 0.0328(4) Uani 1 1 d . . .
C13 C 0.6853(2) 0.49669(17) 0.78428(9) 0.0359(4) Uani 1 1 d . . .
C14 C 0.7268(2) 0.4944(2) 0.72162(9) 0.0438(5) Uani 1 1 d . . .
H14 H 0.6804 0.4465 0.6944 0.053 Uiso 1 1 calc R . .
C15 C 0.8350(3) 0.5618(2) 0.69934(10) 0.0495(6) Uani 1 1 d . . .
H15 H 0.8625 0.5579 0.6577 0.059 Uiso 1 1 calc R . .
C16 C 0.9022(3) 0.6350(2) 0.73873(11) 0.0465(6) Uani 1 1 d . . .
H16 H 0.9730 0.6816 0.7229 0.056 Uiso 1 1 calc R . .
C17 C 0.8665(3) 0.64076(18) 0.80186(10) 0.0385(5) Uani 1 1 d . . .
C18 C 0.5581(3) 0.4271(2) 0.80517(11) 0.0450(5) Uani 1 1 d . . .
H18 H 0.5607 0.4222 0.8508 0.054 Uiso 1 1 calc R . .
C19 C 0.4153(3) 0.4824(3) 0.78634(13) 0.0648(7) Uani 1 1 d . . .
H19A H 0.4126 0.5556 0.8028 0.097 Uiso 1 1 calc R . .
H19B H 0.3354 0.4410 0.8027 0.097 Uiso 1 1 calc R . .
H19C H 0.4086 0.4851 0.7417 0.097 Uiso 1 1 calc R . .
C20 C 0.5617(3) 0.3092(2) 0.77878(13) 0.0595(7) Uani 1 1 d . . .
H20A H 0.5431 0.3112 0.7348 0.089 Uiso 1 1 calc R . .
H20B H 0.4889 0.2656 0.7990 0.089 Uiso 1 1 calc R . .
H20C H 0.6553 0.2775 0.7862 0.089 Uiso 1 1 calc R . .
C21 C 0.9423(3) 0.7241(2) 0.84276(12) 0.0529(6) Uani 1 1 d . . .
H21 H 0.9336 0.6997 0.8861 0.063 Uiso 1 1 calc R . .
C22 C 0.8703(4) 0.8379(2) 0.83728(17) 0.0816(10) Uani 1 1 d . . .
H22A H 0.8826 0.8654 0.7957 0.122 Uiso 1 1 calc R . .
H22B H 0.9147 0.8876 0.8663 0.122 Uiso 1 1 calc R . .
H22C H 0.7688 0.8317 0.8464 0.122 Uiso 1 1 calc R . .
C23 C 1.1035(3) 0.7372(2) 0.82786(15) 0.0659(8) Uani 1 1 d . . .
H23A H 1.1486 0.6662 0.8264 0.099 Uiso 1 1 calc R . .
H23B H 1.1488 0.7809 0.8596 0.099 Uiso 1 1 calc R . .
H23C H 1.1144 0.7729 0.7882 0.099 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr1 0.02351(8) 0.02608(8) 0.02818(9) -0.00145(7) 0.00187(7) 0.00155(7)
Cl1 0.0460(3) 0.0354(3) 0.0747(4) -0.0220(3) -0.0120(3) 0.0075(2)
Cl2 0.0304(2) 0.0595(3) 0.0449(3) 0.0116(3) 0.0076(2) -0.0026(2)
N1 0.0298(9) 0.0336(8) 0.0310(8) 0.0042(6) 0.0053(7) 0.0078(8)
C1 0.0258(9) 0.0287(9) 0.0320(9) -0.0007(8) 0.0016(8) 0.0074(8)
C2 0.0243(8) 0.0257(8) 0.0418(10) 0.0004(9) -0.0005(9) 0.0043(7)
C3 0.0313(10) 0.0280(9) 0.0343(10) -0.0030(9) -0.0026(9) 0.0075(8)
C4 0.0349(10) 0.0271(9) 0.0340(10) 0.0043(8) 0.0022(9) 0.0061(8)
C5 0.0286(10) 0.0242(9) 0.0396(10) -0.0027(7) 0.0000(8) 0.0027(8)
C6 0.0399(12) 0.0469(12) 0.0344(11) 0.0001(9) 0.0055(9) 0.0169(11)
C7 0.0290(10) 0.0402(11) 0.0671(14) -0.0013(11) 0.0010(11) -0.0053(9)
C8 0.0569(15) 0.0477(13) 0.0394(11) -0.0110(10) -0.0138(10) 0.0142(13)
C9 0.0560(16) 0.0378(12) 0.0521(13) 0.0136(10) 0.0104(12) 0.0032(11)
C10 0.0422(13) 0.0332(10) 0.0558(13) -0.0117(9) -0.0076(11) 0.0011(10)
C11 0.0443(13) 0.0553(14) 0.0403(12) 0.0086(10) 0.0076(10) 0.0201(12)
C12 0.0309(11) 0.0363(10) 0.0310(9) 0.0077(8) 0.0041(8) 0.0104(8)
C13 0.0329(10) 0.0406(11) 0.0342(9) 0.0071(8) 0.0012(8) 0.0100(9)
C14 0.0452(12) 0.0536(13) 0.0327(10) 0.0017(9) -0.0006(9) 0.0126(13)
C15 0.0537(15) 0.0625(15) 0.0324(11) 0.0142(11) 0.0083(10) 0.0162(13)
C16 0.0433(13) 0.0534(14) 0.0427(12) 0.0185(11) 0.0103(11) 0.0040(12)
C17 0.0353(11) 0.0396(11) 0.0405(11) 0.0120(9) 0.0013(10) 0.0060(10)
C18 0.0418(13) 0.0526(14) 0.0405(12) -0.0016(10) 0.0023(10) -0.0053(11)
C19 0.0332(12) 0.090(2) 0.0709(16) -0.0015(16) 0.0023(12) -0.0010(15)
C20 0.0719(19) 0.0571(15) 0.0496(15) -0.0039(12) 0.0041(13) -0.0166(15)
C21 0.0531(15) 0.0605(16) 0.0451(13) 0.0109(11) 0.0012(11) -0.0165(13)
C22 0.072(2) 0.0593(18) 0.113(3) -0.0229(18) 0.016(2) -0.0055(17)
C23 0.0529(16) 0.0655(18) 0.0794(19) 0.0262(16) -0.0049(14) -0.0160(15)

_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
Zr1 N1 2.0141(15) . ?
Zr1 Cl2 2.4141(5) . ?
Zr1 Cl1 2.4147(5) . ?
Zr1 C5 2.4898(19) . ?
Zr1 C3 2.5080(19) . ?
Zr1 C4 2.5109(18) . ?
Zr1 C1 2.5128(18) . ?
Zr1 C2 2.5165(18) . ?
N1 C12 1.441(2) . ?
N1 C11 1.481(3) . ?
C1 C5 1.415(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.499(3) . ?
C2 C3 1.422(3) . ?
C2 C7 1.493(3) . ?
C3 C4 1.422(3) . ?
C3 C8 1.511(3) . ?
C4 C5 1.426(3) . ?
C4 C9 1.499(3) . ?
C5 C10 1.501(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.408(3) . ?
C12 C13 1.408(3) . ?
C13 C14 1.397(3) . ?
C13 C18 1.516(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9300 . ?
C17 C21 1.513(4) . ?
C18 C19 1.534(4) . ?
C18 C20 1.543(3) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.531(4) . ?
C21 C22 1.542(4) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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 Zr1 Cl2 104.30(5) . . ?
N1 Zr1 Cl1 104.74(5) . . ?
Cl2 Zr1 Cl1 106.51(2) . . ?
N1 Zr1 C5 101.69(6) . . ?
Cl2 Zr1 C5 94.91(5) . . ?
Cl1 Zr1 C5 140.27(5) . . ?
N1 Zr1 C3 140.84(7) . . ?
Cl2 Zr1 C3 108.12(5) . . ?
Cl1 Zr1 C3 86.60(5) . . ?
C5 Zr1 C3 54.63(6) . . ?
N1 Zr1 C4 134.78(6) . . ?
Cl2 Zr1 C4 84.19(5) . . ?
Cl1 Zr1 C4 115.34(5) . . ?
C5 Zr1 C4 33.14(7) . . ?
C3 Zr1 C4 32.92(6) . . ?
N1 Zr1 C1 88.23(6) . . ?
Cl2 Zr1 C1 127.53(5) . . ?
Cl1 Zr1 C1 119.30(5) . . ?
C5 Zr1 C1 32.86(6) . . ?
C3 Zr1 C1 54.53(6) . . ?
C4 Zr1 C1 54.70(6) . . ?
N1 Zr1 C2 108.76(7) . . ?
Cl2 Zr1 C2 138.41(5) . . ?
Cl1 Zr1 C2 88.87(5) . . ?
C5 Zr1 C2 54.44(6) . . ?
C3 Zr1 C2 32.89(6) . . ?
C4 Zr1 C2 54.57(6) . . ?
C1 Zr1 C2 32.78(6) . . ?
C12 N1 C11 113.03(16) . . ?
C12 N1 Zr1 146.35(13) . . ?
C11 N1 Zr1 100.44(12) . . ?
C5 C1 C2 107.81(16) . . ?
C5 C1 C6 125.22(19) . . ?
C2 C1 C6 126.13(19) . . ?
C5 C1 Zr1 72.67(11) . . ?
C2 C1 Zr1 73.76(10) . . ?
C6 C1 Zr1 127.53(13) . . ?
C1 C2 C3 108.08(16) . . ?
C1 C2 C7 127.26(19) . . ?
C3 C2 C7 124.42(18) . . ?
C1 C2 Zr1 73.47(10) . . ?
C3 C2 Zr1 73.23(10) . . ?
C7 C2 Zr1 123.54(13) . . ?
C4 C3 C2 108.24(17) . . ?
C4 C3 C8 125.9(2) . . ?
C2 C3 C8 125.73(19) . . ?
C4 C3 Zr1 73.66(11) . . ?
C2 C3 Zr1 73.88(10) . . ?
C8 C3 Zr1 121.11(14) . . ?
C3 C4 C5 107.24(18) . . ?
C3 C4 C9 127.0(2) . . ?
C5 C4 C9 125.5(2) . . ?
C3 C4 Zr1 73.43(10) . . ?
C5 C4 Zr1 72.61(12) . . ?
C9 C4 Zr1 124.20(14) . . ?
C1 C5 C4 108.62(18) . . ?
C1 C5 C10 126.18(19) . . ?
C4 C5 C10 125.09(19) . . ?
C1 C5 Zr1 74.46(11) . . ?
C4 C5 Zr1 74.24(11) . . ?
C10 C5 Zr1 120.58(14) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 121.20(18) . . ?
C17 C12 N1 118.84(19) . . ?
C13 C12 N1 119.96(17) . . ?
C14 C13 C12 117.94(19) . . ?
C14 C13 C18 119.03(19) . . ?
C12 C13 C18 122.94(18) . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 118.0(2) . . ?
C16 C17 C21 119.2(2) . . ?
C12 C17 C21 122.8(2) . . ?
C13 C18 C19 110.0(2) . . ?
C13 C18 C20 113.3(2) . . ?
C19 C18 C20 109.3(2) . . ?
C13 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 113.5(2) . . ?
C17 C21 C22 111.1(2) . . ?
C23 C21 C22 108.0(2) . . ?
C17 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.049

data_lkf2
_database_code_depnum_ccdc_archive 'CCDC 804799'
#TrackingRef '- Zr.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H27 Cl2 N Zr'
_chemical_formula_weight         431.54

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '

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'

_cell_length_a                   8.189(5)
_cell_length_b                   27.869(19)
_cell_length_c                   9.933(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.34
_cell_angle_gamma                90.00
_cell_volume                     2066(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7943
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12197
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         26.61
_reflns_number_total             4169
_reflns_number_gt                2985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         4169
_refine_ls_number_parameters     302
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.051
_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
Zr1 Zr 0.07194(5) 0.101464(12) 0.80485(4) 0.03228(13) Uani 1 1 d . . .
Cl1 Cl -0.00978(17) 0.13772(4) 0.98618(12) 0.0592(3) Uani 1 1 d . A .
Cl2 Cl -0.16375(15) 0.04515(4) 0.67080(13) 0.0546(3) Uani 1 1 d . A .
N1 N 0.0362(4) 0.15413(10) 0.6588(3) 0.0347(7) Uani 1 1 d . A .
C1 C 0.3822(16) 0.0897(5) 0.8207(13) 0.050(3) Uani 0.669(7) 1 d P A 1
C2 C 0.4050(16) 0.1067(4) 0.9633(16) 0.047(3) Uani 0.669(7) 1 d P A 1
C3 C 0.3385(14) 0.0701(4) 1.0271(10) 0.040(2) Uani 0.669(7) 1 d P A 1
C4 C 0.2783(10) 0.0320(3) 0.9268(12) 0.0334(18) Uani 0.669(7) 1 d P A 1
C5 C 0.3040(12) 0.0443(4) 0.8013(10) 0.044(2) Uani 0.669(7) 1 d P A 1
C6 C 0.4711(12) 0.1133(3) 0.7334(11) 0.082(3) Uani 0.669(7) 1 d PU A 1
H6A H 0.5915 0.1016 0.7658 0.123 Uiso 0.669(7) 1 calc PR A 1
H6B H 0.4735 0.1474 0.7478 0.123 Uiso 0.669(7) 1 calc PR A 1
H6C H 0.4054 0.1062 0.6304 0.123 Uiso 0.669(7) 1 calc PR A 1
C7 C 0.4984(13) 0.1503(3) 1.0453(12) 0.093(3) Uani 0.669(7) 1 d PU A 1
H7A H 0.6241 0.1437 1.0972 0.140 Uiso 0.669(7) 1 calc PR A 1
H7B H 0.4499 0.1593 1.1147 0.140 Uiso 0.669(7) 1 calc PR A 1
H7C H 0.4815 0.1761 0.9768 0.140 Uiso 0.669(7) 1 calc PR A 1
C8 C 0.3427(10) 0.0673(3) 1.1784(8) 0.066(2) Uani 0.669(7) 1 d PU A 1
H8A H 0.4559 0.0544 1.2454 0.098 Uiso 0.669(7) 1 calc PR A 1
H8B H 0.2478 0.0467 1.1769 0.098 Uiso 0.669(7) 1 calc PR A 1
H8C H 0.3271 0.0988 1.2103 0.098 Uiso 0.669(7) 1 calc PR A 1
C9 C 0.2083(10) -0.0169(2) 0.9442(9) 0.065(2) Uani 0.669(7) 1 d PU A 1
H9A H 0.3074 -0.0381 0.9939 0.098 Uiso 0.669(7) 1 calc PR A 1
H9B H 0.1347 -0.0297 0.8485 0.098 Uiso 0.669(7) 1 calc PR A 1
H9C H 0.1385 -0.0138 1.0013 0.098 Uiso 0.669(7) 1 calc PR A 1
C10 C 0.2645(11) 0.0143(3) 0.6649(9) 0.081(3) Uani 0.669(7) 1 d PU A 1
H10A H 0.3649 -0.0062 0.6804 0.121 Uiso 0.669(7) 1 calc PR A 1
H10B H 0.2433 0.0349 0.5820 0.121 Uiso 0.669(7) 1 calc PR A 1
H10C H 0.1601 -0.0050 0.6456 0.121 Uiso 0.669(7) 1 calc PR A 1
C1' C 0.405(3) 0.1040(7) 0.862(3) 0.027(4) Uani 0.331(7) 1 d PU A 2
C2' C 0.391(4) 0.0980(10) 0.998(3) 0.037(6) Uani 0.331(7) 1 d PU A 2
C3' C 0.310(3) 0.0541(9) 0.993(3) 0.040(6) Uani 0.331(7) 1 d PU A 2
C4' C 0.277(2) 0.0311(6) 0.860(3) 0.032(4) Uani 0.331(7) 1 d PU A 2
C5' C 0.327(2) 0.0613(7) 0.7703(19) 0.030(4) Uani 0.331(7) 1 d PU A 2
C6' C 0.5069(19) 0.1409(5) 0.8149(17) 0.052(4) Uani 0.331(7) 1 d PU A 2
H6'A H 0.6319 0.1328 0.8561 0.078 Uiso 0.331(7) 1 calc PR A 2
H6'B H 0.4918 0.1720 0.8500 0.078 Uiso 0.331(7) 1 calc PR A 2
H6'C H 0.4615 0.1415 0.7091 0.078 Uiso 0.331(7) 1 calc PR A 2
C7' C 0.462(3) 0.1394(7) 1.112(2) 0.091(6) Uani 0.331(7) 1 d PU A 2
H7'A H 0.5845 0.1330 1.1778 0.137 Uiso 0.331(7) 1 calc PR A 2
H7'B H 0.3905 0.1417 1.1674 0.137 Uiso 0.331(7) 1 calc PR A 2
H7'C H 0.4562 0.1691 1.0610 0.137 Uiso 0.331(7) 1 calc PR A 2
C8' C 0.277(3) 0.0300(9) 1.113(3) 0.131(9) Uani 0.331(7) 1 d PU A 2
H8'A H 0.3825 0.0129 1.1763 0.197 Uiso 0.331(7) 1 calc PR A 2
H8'B H 0.1790 0.0078 1.0706 0.197 Uiso 0.331(7) 1 calc PR A 2
H8'C H 0.2473 0.0536 1.1697 0.197 Uiso 0.331(7) 1 calc PR A 2
C9' C 0.203(2) -0.0191(6) 0.816(2) 0.088(6) Uani 0.331(7) 1 d PU A 2
H9'A H 0.3000 -0.0417 0.8485 0.132 Uiso 0.331(7) 1 calc PR A 2
H9'B H 0.1405 -0.0207 0.7101 0.132 Uiso 0.331(7) 1 calc PR A 2
H9'C H 0.1219 -0.0266 0.8601 0.132 Uiso 0.331(7) 1 calc PR A 2
C10' C 0.337(2) 0.0491(6) 0.6298(18) 0.075(5) Uani 0.331(7) 1 d PU A 2
H10D H 0.4493 0.0339 0.6491 0.113 Uiso 0.331(7) 1 calc PR A 2
H10E H 0.3262 0.0779 0.5736 0.113 Uiso 0.331(7) 1 calc PR A 2
H10F H 0.2405 0.0277 0.5747 0.113 Uiso 0.331(7) 1 calc PR A 2
C11 C -0.1525(5) 0.16915(15) 0.6146(5) 0.0487(11) Uani 1 1 d . . .
H11A H -0.1564 0.2028 0.6340 0.073 Uiso 1 1 calc R A .
H11B H -0.2039 0.1512 0.6701 0.073 Uiso 1 1 calc R . .
H11C H -0.2194 0.1632 0.5110 0.073 Uiso 1 1 calc R . .
C12 C 0.1215(5) 0.18167(13) 0.5847(4) 0.0378(9) Uani 1 1 d . . .
C13 C 0.1140(5) 0.16532(13) 0.4501(4) 0.0406(9) Uani 1 1 d . A .
C14 C 0.2031(6) 0.19210(16) 0.3847(5) 0.0540(11) Uani 1 1 d . . .
H14 H 0.2015 0.1818 0.2951 0.065 Uiso 1 1 calc R A .
C15 C 0.2937(6) 0.23335(16) 0.4469(5) 0.0591(12) Uani 1 1 d . A .
H15 H 0.3532 0.2504 0.4002 0.071 Uiso 1 1 calc R . .
C16 C 0.2963(6) 0.24935(14) 0.5778(5) 0.0533(11) Uani 1 1 d . . .
H16 H 0.3576 0.2774 0.6197 0.064 Uiso 1 1 calc R A .
C17 C 0.2096(5) 0.22448(13) 0.6482(4) 0.0417(9) Uani 1 1 d . A .
C18 C 0.0113(6) 0.12073(15) 0.3763(5) 0.0579(12) Uani 1 1 d . . .
H18A H -0.1115 0.1290 0.3173 0.087 Uiso 1 1 calc R A .
H18B H 0.0169 0.0979 0.4503 0.087 Uiso 1 1 calc R . .
H18C H 0.0632 0.1070 0.3143 0.087 Uiso 1 1 calc R . .
C19 C 0.2126(6) 0.24342(14) 0.7907(5) 0.0549(12) Uani 1 1 d . . .
H19A H 0.3215 0.2610 0.8422 0.082 Uiso 1 1 calc R A .
H19B H 0.2066 0.2171 0.8508 0.082 Uiso 1 1 calc R . .
H19C H 0.1117 0.2642 0.7701 0.082 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr1 0.0330(2) 0.0344(2) 0.0330(2) 0.00224(16) 0.01722(17) 0.00378(16)
Cl1 0.0718(8) 0.0726(7) 0.0429(6) 0.0019(5) 0.0335(6) 0.0222(6)
Cl2 0.0453(7) 0.0513(6) 0.0646(7) -0.0059(5) 0.0201(6) -0.0077(5)
N1 0.0340(19) 0.0410(16) 0.0319(17) 0.0035(13) 0.0163(15) 0.0028(14)
C1 0.037(6) 0.066(8) 0.057(8) 0.015(6) 0.029(6) 0.011(6)
C2 0.033(5) 0.039(5) 0.057(8) 0.016(5) 0.005(5) -0.001(3)
C3 0.042(5) 0.036(5) 0.036(5) 0.003(4) 0.009(4) 0.012(4)
C4 0.031(4) 0.042(4) 0.026(4) 0.001(4) 0.010(3) 0.009(3)
C5 0.046(5) 0.055(6) 0.037(5) 0.016(4) 0.023(4) 0.022(4)
C6 0.066(4) 0.097(5) 0.093(5) 0.027(4) 0.043(4) 0.008(3)
C7 0.083(5) 0.072(4) 0.102(5) -0.001(4) 0.016(4) -0.001(4)
C8 0.066(4) 0.077(4) 0.050(4) 0.006(3) 0.021(3) 0.019(3)
C9 0.063(4) 0.048(3) 0.079(4) 0.010(3) 0.023(3) 0.007(3)
C10 0.081(4) 0.091(4) 0.075(4) -0.014(3) 0.036(3) 0.030(3)
C1' 0.024(6) 0.027(6) 0.030(6) 0.003(4) 0.011(4) 0.002(4)
C2' 0.033(7) 0.037(8) 0.038(7) 0.002(5) 0.011(5) 0.001(5)
C3' 0.040(7) 0.042(7) 0.039(7) 0.006(5) 0.018(5) 0.001(5)
C4' 0.030(5) 0.029(5) 0.035(6) 0.002(5) 0.010(4) 0.002(4)
C5' 0.025(5) 0.034(6) 0.032(6) 0.001(4) 0.014(4) 0.003(4)
C6' 0.041(5) 0.052(5) 0.064(6) 0.009(4) 0.022(4) 0.003(4)
C7' 0.090(8) 0.099(8) 0.085(8) -0.012(5) 0.036(5) 0.001(5)
C8' 0.129(10) 0.137(10) 0.132(10) 0.010(5) 0.058(6) 0.002(5)
C9' 0.083(7) 0.074(7) 0.099(7) 0.002(5) 0.029(5) 0.002(5)
C10' 0.071(6) 0.080(6) 0.077(6) -0.012(4) 0.032(5) 0.010(4)
C11 0.041(3) 0.057(2) 0.051(3) 0.015(2) 0.023(2) 0.005(2)
C12 0.041(2) 0.042(2) 0.034(2) 0.0049(17) 0.0200(19) 0.0017(18)
C13 0.044(3) 0.045(2) 0.036(2) 0.0035(17) 0.019(2) 0.0013(18)
C14 0.067(3) 0.064(3) 0.041(3) 0.004(2) 0.033(2) 0.000(2)
C15 0.065(3) 0.067(3) 0.057(3) 0.014(2) 0.036(3) -0.006(3)
C16 0.064(3) 0.044(2) 0.055(3) 0.005(2) 0.026(3) -0.008(2)
C17 0.047(3) 0.035(2) 0.043(2) 0.0051(17) 0.019(2) 0.0036(18)
C18 0.071(3) 0.064(3) 0.040(3) -0.013(2) 0.024(3) -0.014(3)
C19 0.079(4) 0.039(2) 0.051(3) -0.0067(19) 0.032(3) -0.005(2)

_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
Zr1 N1 1.998(3) . ?
Zr1 Cl1 2.3890(15) . ?
Zr1 Cl2 2.4171(15) . ?
Zr1 C3' 2.46(2) . ?
Zr1 C4' 2.489(15) . ?
Zr1 C5 2.491(7) . ?
Zr1 C1 2.502(11) . ?
Zr1 C5' 2.518(16) . ?
Zr1 C2' 2.52(3) . ?
Zr1 C4 2.526(7) . ?
Zr1 C2 2.529(12) . ?
Zr1 C3 2.536(8) . ?
N1 C12 1.430(4) . ?
N1 C11 1.482(5) . ?
C1 C5 1.395(14) . ?
C1 C2 1.430(16) . ?
C1 C6 1.495(13) . ?
C2 C3 1.422(14) . ?
C2 C7 1.488(15) . ?
C3 C4 1.399(11) . ?
C3 C8 1.492(11) . ?
C4 C5 1.391(10) . ?
C4 C9 1.515(10) . ?
C5 C10 1.510(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C1' C2' 1.41(3) . ?
C1' C5' 1.47(2) . ?
C1' C6' 1.51(3) . ?
C2' C3' 1.38(3) . ?
C2' C7' 1.55(3) . ?
C3' C4' 1.39(2) . ?
C3' C8' 1.49(3) . ?
C4' C5' 1.41(2) . ?
C4' C9' 1.52(2) . ?
C5' C10' 1.47(2) . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.390(5) . ?
C12 C17 1.402(5) . ?
C13 C14 1.379(5) . ?
C13 C18 1.510(5) . ?
C14 C15 1.370(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C17 C19 1.501(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 Zr1 Cl1 103.52(10) . . ?
N1 Zr1 Cl2 103.42(10) . . ?
Cl1 Zr1 Cl2 106.36(6) . . ?
N1 Zr1 C3' 141.3(5) . . ?
Cl1 Zr1 C3' 92.0(6) . . ?
Cl2 Zr1 C3' 105.9(6) . . ?
N1 Zr1 C4' 128.5(6) . . ?
Cl1 Zr1 C4' 122.6(6) . . ?
Cl2 Zr1 C4' 85.6(4) . . ?
C3' Zr1 C4' 32.6(6) . . ?
N1 Zr1 C5 110.1(3) . . ?
Cl1 Zr1 C5 137.2(2) . . ?
Cl2 Zr1 C5 91.0(3) . . ?
C3' Zr1 C5 45.3(6) . . ?
C4' Zr1 C5 18.5(4) . . ?
N1 Zr1 C1 89.0(3) . . ?
Cl1 Zr1 C1 126.9(3) . . ?
Cl2 Zr1 C1 120.6(4) . . ?
C3' Zr1 C1 54.2(6) . . ?
C4' Zr1 C1 46.3(5) . . ?
C5 Zr1 C1 32.5(3) . . ?
N1 Zr1 C5' 96.3(4) . . ?
Cl1 Zr1 C5' 142.9(4) . . ?
Cl2 Zr1 C5' 98.9(5) . . ?
C3' Zr1 C5' 54.6(7) . . ?
C4' Zr1 C5' 32.7(5) . . ?
C5 Zr1 C5' 14.5(3) . . ?
C1 Zr1 C5' 21.7(4) . . ?
N1 Zr1 C2' 112.0(7) . . ?
Cl1 Zr1 C2' 88.2(6) . . ?
Cl2 Zr1 C2' 137.3(6) . . ?
C3' Zr1 C2' 32.2(7) . . ?
C4' Zr1 C2' 53.9(7) . . ?
C5 Zr1 C2' 55.2(6) . . ?
C1 Zr1 C2' 40.6(6) . . ?
C5' Zr1 C2' 55.2(7) . . ?
N1 Zr1 C4 141.2(2) . . ?
Cl1 Zr1 C4 107.6(3) . . ?
Cl2 Zr1 C4 89.5(2) . . ?
C3' Zr1 C4 19.8(5) . . ?
C4' Zr1 C4 15.0(4) . . ?
C5 Zr1 C4 32.2(2) . . ?
C1 Zr1 C4 53.7(3) . . ?
C5' Zr1 C4 45.2(4) . . ?
C2' Zr1 C4 47.8(6) . . ?
N1 Zr1 C2 102.0(3) . . ?
Cl1 Zr1 C2 94.1(4) . . ?
Cl2 Zr1 C2 142.3(3) . . ?
C3' Zr1 C2 40.8(6) . . ?
C4' Zr1 C2 56.8(5) . . ?
C5 Zr1 C2 54.0(4) . . ?
C1 Zr1 C2 33.0(4) . . ?
C5' Zr1 C2 50.7(5) . . ?
C2' Zr1 C2 10.7(6) . . ?
C4 Zr1 C2 53.8(3) . . ?
N1 Zr1 C3 134.5(3) . . ?
Cl1 Zr1 C3 84.1(2) . . ?
Cl2 Zr1 C3 117.5(3) . . ?
C3' Zr1 C3 12.5(6) . . ?
C4' Zr1 C3 43.6(5) . . ?
C5 Zr1 C3 53.4(3) . . ?
C1 Zr1 C3 54.0(3) . . ?
C5' Zr1 C3 60.0(4) . . ?
C2' Zr1 C3 22.5(5) . . ?
C4 Zr1 C3 32.1(2) . . ?
C2 Zr1 C3 32.6(3) . . ?
C12 N1 C11 111.5(3) . . ?
C12 N1 Zr1 144.2(3) . . ?
C11 N1 Zr1 104.2(2) . . ?
C5 C1 C2 107.5(9) . . ?
C5 C1 C6 128.6(12) . . ?
C2 C1 C6 122.2(13) . . ?
C5 C1 Zr1 73.3(6) . . ?
C2 C1 Zr1 74.6(7) . . ?
C6 C1 Zr1 129.1(7) . . ?
C3 C2 C1 106.7(10) . . ?
C3 C2 C7 123.2(13) . . ?
C1 C2 C7 129.8(13) . . ?
C3 C2 Zr1 73.9(6) . . ?
C1 C2 Zr1 72.4(6) . . ?
C7 C2 Zr1 124.5(7) . . ?
C4 C3 C2 108.3(8) . . ?
C4 C3 C8 122.1(11) . . ?
C2 C3 C8 129.3(12) . . ?
C4 C3 Zr1 73.6(4) . . ?
C2 C3 Zr1 73.5(6) . . ?
C8 C3 Zr1 123.3(6) . . ?
C5 C4 C3 108.1(7) . . ?
C5 C4 C9 121.9(11) . . ?
C3 C4 C9 129.8(10) . . ?
C5 C4 Zr1 72.5(4) . . ?
C3 C4 Zr1 74.3(4) . . ?
C9 C4 Zr1 122.3(5) . . ?
C4 C5 C1 109.3(8) . . ?
C4 C5 C10 127.7(12) . . ?
C1 C5 C10 122.9(12) . . ?
C4 C5 Zr1 75.3(4) . . ?
C1 C5 Zr1 74.2(5) . . ?
C10 C5 Zr1 119.0(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2' C1' C5' 108(2) . . ?
C2' C1' C6' 130(2) . . ?
C5' C1' C6' 121(2) . . ?
C2' C1' Zr1 72.8(16) . . ?
C5' C1' Zr1 71.9(12) . . ?
C6' C1' Zr1 128.7(13) . . ?
C3' C2' C1' 107(2) . . ?
C3' C2' C7' 135(3) . . ?
C1' C2' C7' 117(2) . . ?
C3' C2' Zr1 71.3(15) . . ?
C1' C2' Zr1 74.8(15) . . ?
C7' C2' Zr1 119.1(15) . . ?
C2' C3' C4' 110.1(18) . . ?
C2' C3' C8' 128(3) . . ?
C4' C3' C8' 122(2) . . ?
C2' C3' Zr1 76.5(14) . . ?
C4' C3' Zr1 74.9(12) . . ?
C8' C3' Zr1 120.1(15) . . ?
C3' C4' C5' 109.5(16) . . ?
C3' C4' C9' 127(2) . . ?
C5' C4' C9' 123(2) . . ?
C3' C4' Zr1 72.5(11) . . ?
C5' C4' Zr1 74.8(10) . . ?
C9' C4' Zr1 120.8(11) . . ?
C4' C5' C10' 128(2) . . ?
C4' C5' C1' 104.9(17) . . ?
C10' C5' C1' 126(2) . . ?
C4' C5' Zr1 72.5(10) . . ?
C10' C5' Zr1 127.1(11) . . ?
C1' C5' Zr1 74.3(13) . . ?
C1' C6' H6'A 109.5 . . ?
C1' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C1' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C2' C7' H7'A 109.5 . . ?
C2' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C2' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C3' C8' H8'A 109.5 . . ?
C3' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C3' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C4' C9' H9'A 109.5 . . ?
C4' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C4' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C5' C10' H10D 109.5 . . ?
C5' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C5' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 121.5(3) . . ?
C13 C12 N1 118.8(3) . . ?
C17 C12 N1 119.6(3) . . ?
C14 C13 C12 117.0(4) . . ?
C14 C13 C18 120.9(4) . . ?
C12 C13 C18 122.1(3) . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 118.6(4) . . ?
C16 C17 C19 119.5(4) . . ?
C12 C17 C19 122.0(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        26.61
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.080

data_lkf4
_database_code_depnum_ccdc_archive 'CCDC 804800'
#TrackingRef '- Zr.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H39 Cl N2 Zr'
_chemical_formula_weight         530.28

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'
Cl Cl 0.1484 0.1585 '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'
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 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4521(8)
_cell_length_b                   11.6652(11)
_cell_length_c                   14.8715(14)
_cell_angle_alpha                85.017(2)
_cell_angle_beta                 75.515(2)
_cell_angle_gamma                73.171(2)
_cell_volume                     1358.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4308
_cell_measurement_theta_min      0.91
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6859
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.04
_reflns_number_total             4699
_reflns_number_gt                3446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         4699
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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
Zr1 Zr 0.22837(6) 0.80180(4) 0.23894(3) 0.02329(15) Uani 1 1 d . . .
Cl1 Cl 0.47195(15) 0.88049(11) 0.22328(8) 0.0386(3) Uani 1 1 d . . .
N1 N 0.1645(5) 0.8648(3) 0.1160(2) 0.0292(9) Uani 1 1 d . . .
N2 N 0.3374(5) 0.6228(3) 0.2229(2) 0.0273(9) Uani 1 1 d . . .
C1 C 0.1033(6) 0.7571(4) 0.4139(3) 0.0295(11) Uani 1 1 d . . .
C2 C 0.1662(6) 0.8585(4) 0.4106(3) 0.0272(11) Uani 1 1 d . . .
C3 C 0.0651(6) 0.9519(4) 0.3634(3) 0.0280(11) Uani 1 1 d . . .
C4 C -0.0580(6) 0.9096(4) 0.3378(3) 0.0284(11) Uani 1 1 d . . .
C5 C -0.0320(6) 0.7884(4) 0.3683(3) 0.0281(11) Uani 1 1 d . . .
C6 C 0.1505(7) 0.6466(4) 0.4709(3) 0.0404(13) Uani 1 1 d . . .
H6A H 0.0779 0.6575 0.5323 0.061 Uiso 1 1 calc R . .
H6B H 0.2667 0.6311 0.4744 0.061 Uiso 1 1 calc R . .
H6C H 0.1374 0.5800 0.4427 0.061 Uiso 1 1 calc R . .
C7 C 0.3013(6) 0.8704(5) 0.4553(3) 0.0423(13) Uani 1 1 d . . .
H7A H 0.2522 0.8904 0.5194 0.063 Uiso 1 1 calc R . .
H7B H 0.3492 0.9326 0.4240 0.063 Uiso 1 1 calc R . .
H7C H 0.3891 0.7960 0.4509 0.063 Uiso 1 1 calc R . .
C8 C 0.0834(7) 1.0782(4) 0.3514(3) 0.0399(13) Uani 1 1 d . . .
H8A H 0.0000 1.1271 0.3202 0.060 Uiso 1 1 calc R . .
H8B H 0.1953 1.0766 0.3151 0.060 Uiso 1 1 calc R . .
H8C H 0.0666 1.1108 0.4112 0.060 Uiso 1 1 calc R . .
C9 C -0.2060(6) 0.9845(5) 0.3006(3) 0.0417(13) Uani 1 1 d . . .
H9A H -0.3085 0.9963 0.3488 0.063 Uiso 1 1 calc R . .
H9B H -0.2164 0.9442 0.2497 0.063 Uiso 1 1 calc R . .
H9C H -0.1874 1.0607 0.2795 0.063 Uiso 1 1 calc R . .
C10 C -0.1472(7) 0.7115(5) 0.3675(4) 0.0453(14) Uani 1 1 d . . .
H10A H -0.2254 0.7145 0.4271 0.068 Uiso 1 1 calc R . .
H10B H -0.0802 0.6303 0.3545 0.068 Uiso 1 1 calc R . .
H10C H -0.2095 0.7407 0.3205 0.068 Uiso 1 1 calc R . .
C11 C 0.1080(7) 0.9959(4) 0.1054(3) 0.0427(13) Uani 1 1 d . . .
H11A H 0.1822 1.0210 0.0522 0.064 Uiso 1 1 calc R . .
H11B H 0.1111 1.0327 0.1600 0.064 Uiso 1 1 calc R . .
H11C H -0.0060 1.0197 0.0970 0.064 Uiso 1 1 calc R . .
C12 C 0.1791(6) 0.8055(4) 0.0321(3) 0.0288(11) Uani 1 1 d . . .
C13 C 0.3171(6) 0.8015(4) -0.0442(3) 0.0345(12) Uani 1 1 d . . .
C14 C 0.3261(7) 0.7447(4) -0.1237(3) 0.0420(13) Uani 1 1 d . . .
H14 H 0.4177 0.7416 -0.1743 0.050 Uiso 1 1 calc R . .
C15 C 0.2025(7) 0.6926(5) -0.1296(4) 0.0506(15) Uani 1 1 d . . .
H15 H 0.2113 0.6540 -0.1835 0.061 Uiso 1 1 calc R . .
C16 C 0.0671(7) 0.6977(5) -0.0559(4) 0.0458(14) Uani 1 1 d . . .
H16 H -0.0172 0.6634 -0.0603 0.055 Uiso 1 1 calc R . .
C17 C 0.0531(6) 0.7539(4) 0.0263(3) 0.0339(12) Uani 1 1 d . . .
C18 C 0.4584(7) 0.8551(5) -0.0416(4) 0.0485(14) Uani 1 1 d . . .
H18A H 0.5661 0.8003 -0.0683 0.073 Uiso 1 1 calc R . .
H18B H 0.4537 0.8700 0.0217 0.073 Uiso 1 1 calc R . .
H18C H 0.4451 0.9291 -0.0764 0.073 Uiso 1 1 calc R . .
C19 C -0.1057(6) 0.7654(5) 0.1023(4) 0.0487(15) Uani 1 1 d . . .
H19A H -0.0755 0.7437 0.1608 0.073 Uiso 1 1 calc R . .
H19B H -0.1672 0.7132 0.0903 0.073 Uiso 1 1 calc R . .
H19C H -0.1758 0.8467 0.1044 0.073 Uiso 1 1 calc R . .
C20 C 0.4622(6) 0.6080(4) 0.1317(3) 0.0421(13) Uani 1 1 d . . .
H20A H 0.5741 0.5692 0.1406 0.063 Uiso 1 1 calc R . .
H20B H 0.4600 0.6852 0.1029 0.063 Uiso 1 1 calc R . .
H20C H 0.4332 0.5600 0.0924 0.063 Uiso 1 1 calc R . .
C21 C 0.3491(6) 0.5101(4) 0.2715(3) 0.0290(11) Uani 1 1 d . . .
C22 C 0.2445(6) 0.4404(4) 0.2608(3) 0.0366(12) Uani 1 1 d . . .
C23 C 0.2555(8) 0.3337(5) 0.3100(4) 0.0535(16) Uani 1 1 d . . .
H23 H 0.1851 0.2875 0.3051 0.064 Uiso 1 1 calc R . .
C24 C 0.3686(9) 0.2939(5) 0.3662(4) 0.0578(18) Uani 1 1 d . . .
H24 H 0.3735 0.2218 0.3991 0.069 Uiso 1 1 calc R . .
C25 C 0.4738(7) 0.3612(5) 0.3732(3) 0.0463(14) Uani 1 1 d . . .
H25 H 0.5508 0.3335 0.4106 0.056 Uiso 1 1 calc R . .
C26 C 0.4679(6) 0.4694(4) 0.3261(3) 0.0337(12) Uani 1 1 d . . .
C27 C 0.1297(7) 0.4771(5) 0.1948(4) 0.0572(17) Uani 1 1 d . . .
H27A H 0.1971 0.4696 0.1321 0.086 Uiso 1 1 calc R . .
H27B H 0.0632 0.5588 0.2057 0.086 Uiso 1 1 calc R . .
H27C H 0.0554 0.4263 0.2043 0.086 Uiso 1 1 calc R . .
C28 C 0.5821(7) 0.5419(4) 0.3356(4) 0.0435(13) Uani 1 1 d . . .
H28A H 0.6287 0.5138 0.3886 0.065 Uiso 1 1 calc R . .
H28B H 0.5182 0.6245 0.3435 0.065 Uiso 1 1 calc R . .
H28C H 0.6728 0.5340 0.2807 0.065 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr1 0.0211(2) 0.0239(3) 0.0248(2) -0.00063(17) -0.00417(18) -0.00717(18)
Cl1 0.0280(7) 0.0484(8) 0.0439(8) 0.0007(6) -0.0052(6) -0.0205(6)
N1 0.028(2) 0.026(2) 0.029(2) -0.0009(17) -0.0057(18) -0.0018(18)
N2 0.026(2) 0.028(2) 0.028(2) -0.0002(17) -0.0094(17) -0.0044(17)
C1 0.033(3) 0.029(3) 0.024(3) -0.007(2) 0.001(2) -0.010(2)
C2 0.028(3) 0.029(3) 0.024(2) -0.005(2) -0.002(2) -0.009(2)
C3 0.022(2) 0.027(3) 0.032(3) -0.009(2) 0.000(2) -0.006(2)
C4 0.025(3) 0.031(3) 0.027(3) -0.006(2) -0.003(2) -0.006(2)
C5 0.025(3) 0.033(3) 0.028(3) -0.009(2) -0.001(2) -0.013(2)
C6 0.046(3) 0.041(3) 0.030(3) 0.002(2) 0.001(2) -0.015(3)
C7 0.041(3) 0.055(4) 0.037(3) -0.007(3) -0.012(3) -0.019(3)
C8 0.047(3) 0.027(3) 0.043(3) -0.005(2) -0.006(3) -0.008(2)
C9 0.027(3) 0.052(3) 0.044(3) -0.010(3) -0.007(2) -0.005(3)
C10 0.041(3) 0.053(4) 0.048(3) -0.011(3) 0.001(3) -0.030(3)
C11 0.060(4) 0.037(3) 0.031(3) 0.001(2) -0.017(3) -0.008(3)
C12 0.028(3) 0.027(3) 0.025(2) -0.001(2) -0.004(2) -0.001(2)
C13 0.032(3) 0.033(3) 0.033(3) 0.006(2) -0.004(2) -0.006(2)
C14 0.038(3) 0.046(3) 0.031(3) -0.002(2) -0.004(2) 0.002(3)
C15 0.057(4) 0.047(4) 0.040(3) -0.015(3) -0.012(3) 0.001(3)
C16 0.042(3) 0.048(4) 0.048(3) -0.011(3) -0.010(3) -0.011(3)
C17 0.029(3) 0.037(3) 0.031(3) -0.001(2) -0.005(2) -0.003(2)
C18 0.044(3) 0.047(3) 0.047(3) 0.010(3) -0.001(3) -0.014(3)
C19 0.033(3) 0.069(4) 0.047(3) -0.014(3) -0.009(3) -0.016(3)
C20 0.040(3) 0.034(3) 0.042(3) 0.002(2) 0.003(3) -0.005(2)
C21 0.032(3) 0.023(3) 0.026(3) -0.004(2) 0.003(2) -0.006(2)
C22 0.039(3) 0.031(3) 0.036(3) -0.011(2) 0.003(2) -0.011(2)
C23 0.055(4) 0.036(3) 0.064(4) -0.010(3) 0.014(3) -0.024(3)
C24 0.082(5) 0.031(3) 0.046(4) 0.009(3) 0.010(3) -0.017(3)
C25 0.060(4) 0.040(3) 0.032(3) 0.003(2) -0.009(3) -0.005(3)
C26 0.042(3) 0.026(3) 0.030(3) -0.002(2) -0.007(2) -0.004(2)
C27 0.043(3) 0.058(4) 0.080(4) -0.024(3) -0.013(3) -0.022(3)
C28 0.041(3) 0.041(3) 0.051(3) -0.005(3) -0.019(3) -0.005(3)

_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
Zr1 N2 2.032(4) . ?
Zr1 N1 2.051(4) . ?
Zr1 Cl1 2.4398(12) . ?
Zr1 C3 2.506(4) . ?
Zr1 C4 2.526(4) . ?
Zr1 C5 2.568(4) . ?
Zr1 C2 2.580(4) . ?
Zr1 C1 2.620(4) . ?
N1 C12 1.440(5) . ?
N1 C11 1.472(6) . ?
N2 C21 1.434(5) . ?
N2 C20 1.485(6) . ?
C1 C5 1.416(6) . ?
C1 C2 1.424(6) . ?
C1 C6 1.491(6) . ?
C2 C3 1.428(6) . ?
C2 C7 1.500(6) . ?
C3 C4 1.414(6) . ?
C3 C8 1.516(6) . ?
C4 C5 1.418(6) . ?
C4 C9 1.504(6) . ?
C5 C10 1.505(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.389(7) . ?
C12 C13 1.402(6) . ?
C13 C14 1.380(7) . ?
C13 C18 1.510(7) . ?
C14 C15 1.375(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(7) . ?
C16 H16 0.9300 . ?
C17 C19 1.504(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.400(6) . ?
C21 C22 1.405(6) . ?
C22 C23 1.379(7) . ?
C22 C27 1.501(7) . ?
C23 C24 1.379(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9300 . ?
C26 C28 1.492(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
N2 Zr1 N1 105.99(14) . . ?
N2 Zr1 Cl1 103.02(11) . . ?
N1 Zr1 Cl1 99.06(11) . . ?
N2 Zr1 C3 140.52(15) . . ?
N1 Zr1 C3 109.28(15) . . ?
Cl1 Zr1 C3 88.51(11) . . ?
N2 Zr1 C4 128.81(15) . . ?
N1 Zr1 C4 94.05(15) . . ?
Cl1 Zr1 C4 119.94(11) . . ?
C3 Zr1 C4 32.64(14) . . ?
N2 Zr1 C5 97.08(15) . . ?
N1 Zr1 C5 112.23(15) . . ?
Cl1 Zr1 C5 136.23(10) . . ?
C3 Zr1 C5 53.22(14) . . ?
C4 Zr1 C5 32.30(14) . . ?
N2 Zr1 C2 110.51(14) . . ?
N1 Zr1 C2 141.85(14) . . ?
Cl1 Zr1 C2 83.41(10) . . ?
C3 Zr1 C2 32.58(14) . . ?
C4 Zr1 C2 54.04(14) . . ?
C5 Zr1 C2 53.04(14) . . ?
N2 Zr1 C1 87.88(14) . . ?
N1 Zr1 C1 143.72(15) . . ?
Cl1 Zr1 C1 110.45(11) . . ?
C3 Zr1 C1 52.95(14) . . ?
C4 Zr1 C1 53.22(15) . . ?
C5 Zr1 C1 31.65(14) . . ?
C2 Zr1 C1 31.77(13) . . ?
C12 N1 C11 111.6(3) . . ?
C12 N1 Zr1 132.2(3) . . ?
C11 N1 Zr1 115.9(3) . . ?
C21 N2 C20 110.8(3) . . ?
C21 N2 Zr1 142.5(3) . . ?
C20 N2 Zr1 106.3(3) . . ?
C5 C1 C2 108.1(4) . . ?
C5 C1 C6 126.0(4) . . ?
C2 C1 C6 124.9(4) . . ?
C5 C1 Zr1 72.2(2) . . ?
C2 C1 Zr1 72.6(2) . . ?
C6 C1 Zr1 129.7(3) . . ?
C1 C2 C3 106.7(4) . . ?
C1 C2 C7 127.3(4) . . ?
C3 C2 C7 125.8(4) . . ?
C1 C2 Zr1 75.7(2) . . ?
C3 C2 Zr1 70.9(2) . . ?
C7 C2 Zr1 122.8(3) . . ?
C4 C3 C2 109.4(4) . . ?
C4 C3 C8 127.2(4) . . ?
C2 C3 C8 123.2(4) . . ?
C4 C3 Zr1 74.5(2) . . ?
C2 C3 Zr1 76.5(2) . . ?
C8 C3 Zr1 119.5(3) . . ?
C3 C4 C5 106.8(4) . . ?
C3 C4 C9 126.1(4) . . ?
C5 C4 C9 126.3(4) . . ?
C3 C4 Zr1 72.9(2) . . ?
C5 C4 Zr1 75.5(2) . . ?
C9 C4 Zr1 124.8(3) . . ?
C1 C5 C4 109.0(4) . . ?
C1 C5 C10 124.5(4) . . ?
C4 C5 C10 125.7(4) . . ?
C1 C5 Zr1 76.2(3) . . ?
C4 C5 Zr1 72.2(3) . . ?
C10 C5 Zr1 125.9(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 119.8(4) . . ?
C17 C12 N1 119.5(4) . . ?
C13 C12 N1 120.7(4) . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 C18 118.8(5) . . ?
C12 C13 C18 122.1(4) . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 119.2(4) . . ?
C12 C17 C19 122.1(4) . . ?
C16 C17 C19 118.5(5) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 121.1(4) . . ?
C26 C21 N2 119.6(4) . . ?
C22 C21 N2 119.3(4) . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 C27 120.4(5) . . ?
C21 C22 C27 121.5(5) . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.6(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 118.1(5) . . ?
C25 C26 C28 120.7(5) . . ?
C21 C26 C28 121.2(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.092