# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g131213c
_database_code_depnum_ccdc_archive 'CCDC 1433490'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H66 N2 O2 Zr'
_chemical_formula_weight         794.25

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'
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   Pnna

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

_cell_length_a                   12.6905(4)
_cell_length_b                   29.8425(13)
_cell_length_c                   12.0229(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4553.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4273
_cell_measurement_theta_min      3.1130
_cell_measurement_theta_max      27.6740

_exptl_crystal_description       cube
_exptl_crystal_colour            'metallic pale colourless'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61724
_exptl_absorpt_correction_T_max  1.000
_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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13016
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4014
_reflns_number_gt                2601
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.0048P)²+34.1939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4014
_refine_ls_number_parameters     216
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_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 0.13494(7) 0.7500 0.7500 0.0365(3) Uani 1 2 d S . .
N1 N -0.0266(5) 0.7140(2) 0.7990(5) 0.0516(17) Uani 1 1 d . . .
O1 O 0.1458(3) 0.68507(15) 0.6966(3) 0.0389(11) Uani 1 1 d . . .
C1 C -0.0928(6) 0.7101(3) 0.6972(7) 0.068(3) Uani 1 1 d . . .
H1A H -0.1666 0.7077 0.7174 0.081 Uiso 1 1 calc R . .
H1B H -0.0733 0.6835 0.6556 0.081 Uiso 1 1 calc R . .
C2 C -0.0744(6) 0.7519(3) 0.6272(7) 0.064(2) Uani 1 1 d . . .
H2A H -0.0275 0.7453 0.5657 0.077 Uiso 1 1 calc R . .
H2B H -0.1406 0.7628 0.5973 0.077 Uiso 1 1 calc R . .
C3 C 0.1120(5) 0.6424(2) 0.7099(5) 0.0388(16) Uani 1 1 d . . .
C4 C 0.1553(5) 0.6074(2) 0.6477(5) 0.0383(16) Uani 1 1 d . . .
C5 C 0.1175(6) 0.5645(2) 0.6681(6) 0.0446(18) Uani 1 1 d . . .
H5 H 0.1465 0.5409 0.6278 0.054 Uiso 1 1 calc R . .
C6 C 0.0388(5) 0.5546(2) 0.7455(6) 0.0440(17) Uani 1 1 d . . .
C7 C -0.0035(6) 0.5905(3) 0.8021(6) 0.054(2) Uani 1 1 d . . .
H7 H -0.0579 0.5853 0.8524 0.065 Uiso 1 1 calc R . .
C8 C 0.0319(5) 0.6341(3) 0.7870(6) 0.048(2) Uani 1 1 d . . .
C9 C -0.0170(6) 0.6700(3) 0.8566(6) 0.060(2) Uani 1 1 d . . .
H9A H -0.0866 0.6602 0.8795 0.071 Uiso 1 1 calc R . .
H9B H 0.0251 0.6740 0.9233 0.071 Uiso 1 1 calc R . .
C10 C 0.2383(5) 0.6163(2) 0.5563(6) 0.0418(17) Uani 1 1 d . . .
C11 C 0.1890(6) 0.6459(3) 0.4671(6) 0.057(2) Uani 1 1 d . . .
H11A H 0.1282 0.6313 0.4365 0.085 Uiso 1 1 calc R . .
H11B H 0.2394 0.6513 0.4090 0.085 Uiso 1 1 calc R . .
H11C H 0.1682 0.6740 0.4995 0.085 Uiso 1 1 calc R . .
C12 C 0.3371(6) 0.6382(3) 0.6060(7) 0.056(2) Uani 1 1 d . . .
H12A H 0.3867 0.6444 0.5478 0.084 Uiso 1 1 calc R . .
H12B H 0.3684 0.6182 0.6592 0.084 Uiso 1 1 calc R . .
H12C H 0.3178 0.6657 0.6423 0.084 Uiso 1 1 calc R . .
C13 C 0.2745(7) 0.5731(3) 0.4989(7) 0.063(2) Uani 1 1 d . . .
H13A H 0.2152 0.5589 0.4642 0.094 Uiso 1 1 calc R . .
H13B H 0.3046 0.5533 0.5531 0.094 Uiso 1 1 calc R . .
H13C H 0.3263 0.5802 0.4435 0.094 Uiso 1 1 calc R . .
C14 C 0.0038(6) 0.5061(3) 0.7651(7) 0.055(2) Uani 1 1 d . . .
C15 C 0.0965(8) 0.4797(3) 0.8140(8) 0.082(3) Uani 1 1 d . . .
H15A H 0.1536 0.4793 0.7615 0.123 Uiso 1 1 calc R . .
H15B H 0.0747 0.4495 0.8294 0.123 Uiso 1 1 calc R . .
H15C H 0.1195 0.4938 0.8816 0.123 Uiso 1 1 calc R . .
C16 C -0.0309(8) 0.4846(3) 0.6577(8) 0.074(3) Uani 1 1 d . . .
H16A H -0.0905 0.5006 0.6285 0.112 Uiso 1 1 calc R . .
H16B H -0.0501 0.4540 0.6712 0.112 Uiso 1 1 calc R . .
H16C H 0.0259 0.4857 0.6049 0.112 Uiso 1 1 calc R . .
C17 C -0.0869(9) 0.5037(3) 0.8486(9) 0.102(4) Uani 1 1 d . . .
H17A H -0.0653 0.5170 0.9176 0.153 Uiso 1 1 calc R . .
H17B H -0.1056 0.4729 0.8610 0.153 Uiso 1 1 calc R . .
H17C H -0.1466 0.5196 0.8197 0.153 Uiso 1 1 calc R . .
C18 C 0.2401(6) 0.7334(2) 0.8974(6) 0.054(2) Uani 1 1 d . . .
H18A H 0.3084 0.7253 0.8673 0.064 Uiso 1 1 calc R . .
H18B H 0.2500 0.7611 0.9384 0.064 Uiso 1 1 calc R . .
C19 C 0.2121(9) 0.6985(3) 0.9801(8) 0.0971(17) Uani 1 1 d D . .
C20 C 0.2350(9) 0.6529(3) 0.9637(8) 0.0971(17) Uani 1 1 d D . .
H20 H 0.2717 0.6440 0.9005 0.116 Uiso 1 1 calc R . .
C21 C 0.2033(9) 0.6209(4) 1.0409(8) 0.0971(17) Uani 1 1 d D . .
H21 H 0.2184 0.5907 1.0295 0.116 Uiso 1 1 calc R . .
C22 C 0.1497(9) 0.6343(3) 1.1333(8) 0.0971(17) Uani 1 1 d D . .
H22 H 0.1296 0.6127 1.1850 0.116 Uiso 1 1 calc R . .
C23 C 0.1238(9) 0.6786(3) 1.1535(8) 0.0971(17) Uani 1 1 d D . .
H23 H 0.0857 0.6871 1.2162 0.116 Uiso 1 1 calc R . .
C24 C 0.1576(9) 0.7099(3) 1.0751(8) 0.0971(17) Uani 1 1 d D . .
H24 H 0.1427 0.7400 1.0876 0.116 Uiso 1 1 calc R . .


_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 O1 2.046(4) . ?
Zr1 O1 2.046(4) 4_566 ?
Zr1 C18 2.273(7) . ?
Zr1 C18 2.273(7) 4_566 ?
Zr1 N1 2.388(6) 4_566 ?
Zr1 N1 2.388(6) . ?
N1 C2 1.478(9) 4_566 ?
N1 C1 1.489(9) . ?
N1 C9 1.491(10) . ?
O1 C3 1.353(8) . ?
C1 C2 1.524(12) . ?
C2 N1 1.478(9) 4_566 ?
C3 C4 1.398(9) . ?
C3 C8 1.397(9) . ?
C4 C5 1.389(9) . ?
C4 C10 1.545(9) . ?
C5 C6 1.397(9) . ?
C6 C7 1.378(10) . ?
C6 C14 1.534(10) . ?
C7 C8 1.389(10) . ?
C8 C9 1.494(10) . ?
C10 C11 1.525(10) . ?
C10 C13 1.530(10) . ?
C10 C12 1.535(10) . ?
C14 C16 1.507(11) . ?
C14 C17 1.529(11) . ?
C14 C15 1.533(12) . ?
C18 C19 1.485(11) . ?
C19 C24 1.378(12) . ?
C19 C20 1.404(12) . ?
C20 C21 1.391(10) . ?
C21 C22 1.363(12) . ?
C22 C23 1.385(12) . ?
C23 C24 1.394(10) . ?

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
O1 Zr1 O1 172.2(3) . 4_566 ?
O1 Zr1 C18 89.9(2) . . ?
O1 Zr1 C18 85.5(2) 4_566 . ?
O1 Zr1 C18 85.5(2) . 4_566 ?
O1 Zr1 C18 89.9(2) 4_566 4_566 ?
C18 Zr1 C18 108.1(4) . 4_566 ?
O1 Zr1 N1 113.97(19) . 4_566 ?
O1 Zr1 N1 73.14(19) 4_566 4_566 ?
C18 Zr1 N1 142.6(3) . 4_566 ?
C18 Zr1 N1 102.3(3) 4_566 4_566 ?
O1 Zr1 N1 73.13(19) . . ?
O1 Zr1 N1 113.97(19) 4_566 . ?
C18 Zr1 N1 102.3(3) . . ?
C18 Zr1 N1 142.6(3) 4_566 . ?
N1 Zr1 N1 61.7(3) 4_566 . ?
C2 N1 C1 108.5(6) 4_566 . ?
C2 N1 C9 111.1(6) 4_566 . ?
C1 N1 C9 111.0(6) . . ?
C2 N1 Zr1 101.0(4) 4_566 . ?
C1 N1 Zr1 108.5(5) . . ?
C9 N1 Zr1 116.1(5) . . ?
C3 O1 Zr1 146.4(4) . . ?
N1 C1 C2 107.6(6) . . ?
N1 C2 C1 107.1(6) 4_566 . ?
O1 C3 C4 121.0(6) . . ?
O1 C3 C8 118.4(6) . . ?
C4 C3 C8 120.6(7) . . ?
C5 C4 C3 117.3(6) . . ?
C5 C4 C10 121.2(6) . . ?
C3 C4 C10 121.4(6) . . ?
C4 C5 C6 124.0(7) . . ?
C7 C6 C5 116.4(7) . . ?
C7 C6 C14 123.1(7) . . ?
C5 C6 C14 120.6(7) . . ?
C6 C7 C8 122.5(7) . . ?
C7 C8 C3 119.2(7) . . ?
C7 C8 C9 117.6(6) . . ?
C3 C8 C9 123.2(7) . . ?
N1 C9 C8 113.9(6) . . ?
C11 C10 C13 107.1(6) . . ?
C11 C10 C12 111.2(6) . . ?
C13 C10 C12 106.8(6) . . ?
C11 C10 C4 108.6(6) . . ?
C13 C10 C4 112.4(6) . . ?
C12 C10 C4 110.6(6) . . ?
C16 C14 C17 108.9(7) . . ?
C16 C14 C15 109.6(7) . . ?
C17 C14 C15 107.6(7) . . ?
C16 C14 C6 110.7(6) . . ?
C17 C14 C6 111.3(7) . . ?
C15 C14 C6 108.8(7) . . ?
C19 C18 Zr1 122.4(6) . . ?
C24 C19 C20 117.4(10) . . ?
C24 C19 C18 120.1(10) . . ?
C20 C19 C18 122.5(9) . . ?
C21 C20 C19 120.8(11) . . ?
C22 C21 C20 119.1(11) . . ?
C21 C22 C23 122.8(10) . . ?
C22 C23 C24 116.6(11) . . ?
C19 C24 C23 123.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.906
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g131122b
_database_code_depnum_ccdc_archive 'CCDC 1433491'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H62 N2 O2 Zr'
_chemical_formula_weight         778.21

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'
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   'P 21 21 21'

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                   11.480(2)
_cell_length_b                   14.798(3)
_cell_length_c                   25.295(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4297.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5816
_cell_measurement_theta_min      2.9780
_cell_measurement_theta_max      73.3970

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12546
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         26.23
_reflns_number_total             7290
_reflns_number_gt                6767
_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 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)+(0.0697P)²+2.5394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   -1.24(5)
_refine_ls_number_reflns         7290
_refine_ls_number_parameters     462
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.70084(3) 0.28249(2) 0.890216(13) 0.02512(10) Uani 1 1 d . . .
O1 O 0.5574(3) 0.2180(2) 0.86551(12) 0.0378(6) Uani 1 1 d . . .
O2 O 0.8159(3) 0.3810(2) 0.90388(12) 0.0382(7) Uani 1 1 d . . .
N1 N 0.5724(3) 0.3998(3) 0.86584(15) 0.0354(8) Uani 1 1 d . . .
N2 N 0.5895(3) 0.5257(3) 0.92315(17) 0.0406(9) Uani 1 1 d . . .
C1 C 0.4684(4) 0.2254(3) 0.83061(16) 0.0361(9) Uani 1 1 d . . .
C2 C 0.3818(4) 0.1574(3) 0.82507(18) 0.0379(9) Uani 1 1 d . . .
C3 C 0.3011(5) 0.1695(3) 0.78445(19) 0.0462(10) Uani 1 1 d . . .
H3 H 0.2452 0.1241 0.7791 0.055 Uiso 1 1 calc R . .
C4 C 0.2980(5) 0.2450(3) 0.7510(2) 0.0492(11) Uani 1 1 d . A .
C5 C 0.3780(5) 0.3126(3) 0.7605(2) 0.0471(12) Uani 1 1 d . . .
H5 H 0.3758 0.3656 0.7401 0.057 Uiso 1 1 calc R . .
C6 C 0.4619(4) 0.3038(3) 0.79992(18) 0.0404(10) Uani 1 1 d . . .
C7 C 0.3762(5) 0.0767(4) 0.8623(2) 0.0504(12) Uani 1 1 d . . .
C8 C 0.3683(7) 0.1108(5) 0.9201(2) 0.0700(18) Uani 1 1 d . . .
H8A H 0.4361 0.1474 0.9282 0.105 Uiso 1 1 calc R . .
H8B H 0.3655 0.0595 0.9439 0.105 Uiso 1 1 calc R . .
H8C H 0.2984 0.1469 0.9244 0.105 Uiso 1 1 calc R . .
C9 C 0.4830(6) 0.0146(4) 0.8560(3) 0.0630(15) Uani 1 1 d . . .
H9A H 0.4857 -0.0086 0.8202 0.095 Uiso 1 1 calc R . .
H9B H 0.4770 -0.0355 0.8806 0.095 Uiso 1 1 calc R . .
H9C H 0.5534 0.0486 0.8633 0.095 Uiso 1 1 calc R . .
C10 C 0.2647(6) 0.0191(4) 0.8529(3) 0.0708(18) Uani 1 1 d . . .
H10A H 0.1963 0.0563 0.8587 0.106 Uiso 1 1 calc R . .
H10B H 0.2639 -0.0314 0.8773 0.106 Uiso 1 1 calc R . .
H10C H 0.2645 -0.0033 0.8169 0.106 Uiso 1 1 calc R . .
C11 C 0.2099(6) 0.2512(4) 0.7051(2) 0.0612(14) Uani 1 1 d . . .
C15 C 0.5481(5) 0.3786(3) 0.80873(19) 0.0460(11) Uani 1 1 d . . .
H15A H 0.5190 0.4334 0.7915 0.055 Uiso 1 1 calc R . .
H15B H 0.6216 0.3621 0.7915 0.055 Uiso 1 1 calc R . .
C16 C 0.4667(4) 0.4008(3) 0.9010(2) 0.0466(11) Uani 1 1 d . . .
H16A H 0.4702 0.3513 0.9268 0.056 Uiso 1 1 calc R . .
H16B H 0.3954 0.3943 0.8801 0.056 Uiso 1 1 calc R . .
C17 C 0.4692(4) 0.4922(3) 0.9290(2) 0.0485(12) Uani 1 1 d . . .
H17A H 0.4139 0.5341 0.9126 0.058 Uiso 1 1 calc R . .
H17B H 0.4491 0.4854 0.9664 0.058 Uiso 1 1 calc R . .
C18 C 0.6178(4) 0.4962(3) 0.87079(19) 0.0397(10) Uani 1 1 d . . .
H18A H 0.7023 0.4978 0.8653 0.048 Uiso 1 1 calc R . .
H18B H 0.5807 0.5354 0.8445 0.048 Uiso 1 1 calc R . .
C19 C 0.6665(4) 0.4902(3) 0.96496(19) 0.0389(10) Uani 1 1 d . . .
H19A H 0.6587 0.4243 0.9666 0.047 Uiso 1 1 calc R . .
H19B H 0.6422 0.5149 0.9992 0.047 Uiso 1 1 calc R . .
C20 C 0.7919(4) 0.5141(3) 0.95529(16) 0.0366(9) Uani 1 1 d . . .
C21 C 0.8371(4) 0.5923(3) 0.97757(18) 0.0393(10) Uani 1 1 d . . .
H21 H 0.7898 0.6274 0.9999 0.047 Uiso 1 1 calc R . .
C22 C 0.9508(4) 0.6199(3) 0.96771(19) 0.0415(10) Uani 1 1 d . . .
C23 C 1.0152(4) 0.5685(3) 0.9322(2) 0.0438(11) Uani 1 1 d . . .
H23 H 1.0907 0.5883 0.9235 0.053 Uiso 1 1 calc R . .
C24 C 0.9747(4) 0.4892(3) 0.9085(2) 0.0400(10) Uani 1 1 d . . .
C25 C 0.8614(4) 0.4599(3) 0.92244(18) 0.0353(9) Uani 1 1 d . . .
C26 C 1.0052(5) 0.7052(3) 0.9923(2) 0.0478(11) Uani 1 1 d . . .
C27 C 0.9265(7) 0.7495(6) 1.0328(4) 0.106(3) Uani 1 1 d . . .
H27A H 0.9713 0.7922 1.0536 0.158 Uiso 1 1 calc R . .
H27B H 0.8942 0.7035 1.0559 0.158 Uiso 1 1 calc R . .
H27C H 0.8638 0.7809 1.0149 0.158 Uiso 1 1 calc R . .
C28 C 1.0390(8) 0.7713(5) 0.9499(3) 0.094(3) Uani 1 1 d . . .
H28A H 0.9700 0.7902 0.9308 0.141 Uiso 1 1 calc R . .
H28B H 1.0932 0.7428 0.9257 0.141 Uiso 1 1 calc R . .
H28C H 1.0756 0.8236 0.9660 0.141 Uiso 1 1 calc R . .
C29 C 1.1150(6) 0.6780(5) 1.0225(3) 0.078(2) Uani 1 1 d . . .
H29A H 1.1661 0.6439 0.9994 0.117 Uiso 1 1 calc R . .
H29B H 1.0935 0.6409 1.0526 0.117 Uiso 1 1 calc R . .
H29C H 1.1549 0.7318 1.0348 0.117 Uiso 1 1 calc R . .
C30 C 1.0478(5) 0.4422(4) 0.8654(2) 0.0475(12) Uani 1 1 d . . .
C31 C 1.1628(5) 0.4921(5) 0.8537(3) 0.0714(19) Uani 1 1 d . . .
H31A H 1.1459 0.5529 0.8416 0.107 Uiso 1 1 calc R . .
H31B H 1.2054 0.4599 0.8265 0.107 Uiso 1 1 calc R . .
H31C H 1.2095 0.4949 0.8856 0.107 Uiso 1 1 calc R . .
C32 C 1.0779(5) 0.3449(4) 0.8826(2) 0.0583(14) Uani 1 1 d . . .
H32A H 1.1317 0.3467 0.9121 0.087 Uiso 1 1 calc R . .
H32B H 1.1137 0.3131 0.8533 0.087 Uiso 1 1 calc R . .
H32C H 1.0073 0.3137 0.8931 0.087 Uiso 1 1 calc R . .
C33 C 0.9789(6) 0.4423(4) 0.8138(2) 0.0590(14) Uani 1 1 d . . .
H33A H 0.9036 0.4142 0.8195 0.088 Uiso 1 1 calc R . .
H33B H 1.0215 0.4087 0.7871 0.088 Uiso 1 1 calc R . .
H33C H 0.9678 0.5040 0.8019 0.088 Uiso 1 1 calc R . .
C34 C 0.6922(5) 0.2304(3) 0.97543(17) 0.0471(11) Uani 1 1 d . . .
H34 H 0.6514 0.2475 1.0061 0.056 Uiso 1 1 calc R . .
C35 C 0.7769(4) 0.1592(3) 0.96227(17) 0.0423(11) Uani 1 1 d . . .
C36 C 0.8970(5) 0.1808(4) 0.9559(2) 0.0500(12) Uani 1 1 d . . .
H36 H 0.9240 0.2383 0.9657 0.060 Uiso 1 1 calc R . .
C37 C 0.9736(5) 0.1190(4) 0.9356(2) 0.0576(14) Uani 1 1 d . . .
H37 H 1.0525 0.1349 0.9320 0.069 Uiso 1 1 calc R . .
C38 C 0.9378(6) 0.0336(4) 0.9203(3) 0.0626(16) Uani 1 1 d . . .
H38 H 0.9910 -0.0075 0.9055 0.075 Uiso 1 1 calc R . .
C39 C 0.8221(6) 0.0098(4) 0.9272(2) 0.0598(15) Uani 1 1 d . . .
H39 H 0.7970 -0.0487 0.9182 0.072 Uiso 1 1 calc R . .
C40 C 0.7430(5) 0.0719(4) 0.9473(2) 0.0526(13) Uani 1 1 d . . .
H40 H 0.6645 0.0549 0.9510 0.063 Uiso 1 1 calc R . .
C41 C 0.8122(5) 0.2089(4) 0.82847(18) 0.0495(11) Uani 1 1 d . . .
H41 H 0.8851 0.1835 0.8364 0.059 Uiso 1 1 calc R . .
C42 C 0.7600(7) 0.2048(5) 0.7754(2) 0.0722(8) Uani 1 1 d . . .
C43 C 0.6853(7) 0.1342(5) 0.7623(2) 0.0722(8) Uani 1 1 d . . .
H43 H 0.6738 0.0875 0.7869 0.087 Uiso 1 1 calc R . .
C44 C 0.6277(7) 0.1302(5) 0.7149(2) 0.0722(8) Uani 1 1 d . . .
H44 H 0.5766 0.0821 0.7078 0.087 Uiso 1 1 calc R . .
C45 C 0.6436(7) 0.1930(5) 0.6795(3) 0.0722(8) Uani 1 1 d . . .
H45 H 0.6006 0.1908 0.6479 0.087 Uiso 1 1 calc R . .
C46 C 0.7207(6) 0.2618(5) 0.6870(2) 0.0722(8) Uani 1 1 d . . .
H46 H 0.7335 0.3048 0.6602 0.087 Uiso 1 1 calc R . .
C47 C 0.7819(7) 0.2675(5) 0.7363(2) 0.0722(8) Uani 1 1 d . . .
H47 H 0.8367 0.3137 0.7419 0.087 Uiso 1 1 calc R . .
C13 C 0.0867(8) 0.2178(8) 0.7258(4) 0.117(3) Uiso 1 1 d . A .
H13A H 0.0969 0.1836 0.7582 0.175 Uiso 1 1 calc R . .
H13B H 0.0508 0.1796 0.6992 0.175 Uiso 1 1 calc R . .
H13C H 0.0373 0.2696 0.7325 0.175 Uiso 1 1 calc R . .
C12' C 0.2898(17) 0.2396(14) 0.6500(5) 0.112(7) Uani 0.50 1 d P A 1
H12A H 0.3613 0.2741 0.6535 0.168 Uiso 0.50 1 calc PR A 1
H12B H 0.2459 0.2616 0.6199 0.168 Uiso 0.50 1 calc PR A 1
H12C H 0.3086 0.1763 0.6448 0.168 Uiso 0.50 1 calc PR A 1
C14' C 0.1616(17) 0.345(2) 0.6983(8) 0.106(10) Uani 0.50 1 d P A 1
H14A H 0.2234 0.3853 0.6871 0.159 Uiso 0.50 1 calc PR A 1
H14B H 0.1297 0.3658 0.7316 0.159 Uiso 0.50 1 calc PR A 1
H14C H 0.1007 0.3440 0.6717 0.159 Uiso 0.50 1 calc PR A 1
C12 C 0.1943(15) 0.3444(9) 0.6844(6) 0.049(3) Uani 0.50 1 d PU A 2
H12D H 0.1771 0.3851 0.7135 0.073 Uiso 0.50 1 calc PR A 2
H12E H 0.1304 0.3453 0.6594 0.073 Uiso 0.50 1 calc PR A 2
H12F H 0.2653 0.3638 0.6670 0.073 Uiso 0.50 1 calc PR A 2
C14 C 0.2333(13) 0.1754(10) 0.6688(6) 0.073(4) Uani 0.50 1 d P A 2
H14D H 0.2429 0.1202 0.6891 0.109 Uiso 0.50 1 calc PR A 2
H14E H 0.3040 0.1875 0.6490 0.109 Uiso 0.50 1 calc PR A 2
H14F H 0.1685 0.1686 0.6446 0.109 Uiso 0.50 1 calc PR A 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 O2 1.998(3) . ?
Zr1 O1 2.003(3) . ?
Zr1 C34 2.291(4) . ?
Zr1 C41 2.293(5) . ?
Zr1 N1 2.359(4) . ?
Zr1 C35 2.722(4) . ?
O1 C1 1.355(5) . ?
O2 C25 1.362(5) . ?
N1 C15 1.504(6) . ?
N1 C16 1.505(6) . ?
N1 C18 1.525(6) . ?
N2 C18 1.432(6) . ?
N2 C19 1.475(6) . ?
N2 C17 1.475(6) . ?
C1 C6 1.399(7) . ?
C1 C2 1.421(6) . ?
C2 C3 1.395(7) . ?
C2 C7 1.523(7) . ?
C3 C4 1.402(7) . ?
C4 C5 1.379(7) . ?
C4 C11 1.542(7) . ?
C5 C6 1.392(7) . ?
C6 C15 1.501(7) . ?
C7 C9 1.540(8) . ?
C7 C8 1.549(8) . ?
C7 C10 1.556(8) . ?
C11 C12 1.487(15) . ?
C11 C14 1.474(14) . ?
C11 C13 1.586(11) . ?
C11 C14' 1.50(3) . ?
C11 C12' 1.678(16) . ?
C16 C17 1.527(7) . ?
C19 C20 1.502(6) . ?
C20 C21 1.388(6) . ?
C20 C25 1.404(6) . ?
C21 C22 1.390(7) . ?
C22 C23 1.391(7) . ?
C22 C26 1.540(7) . ?
C23 C24 1.396(7) . ?
C24 C25 1.415(6) . ?
C24 C30 1.542(7) . ?
C26 C28 1.501(9) . ?
C26 C27 1.515(9) . ?
C26 C29 1.528(8) . ?
C30 C33 1.528(8) . ?
C30 C31 1.542(7) . ?
C30 C32 1.544(8) . ?
C34 C35 1.472(7) . ?
C35 C40 1.402(7) . ?
C35 C36 1.424(7) . ?
C36 C37 1.369(8) . ?
C37 C38 1.384(9) . ?
C38 C39 1.385(9) . ?
C39 C40 1.388(8) . ?
C41 C42 1.471(7) . ?
C42 C47 1.378(9) . ?
C42 C43 1.393(9) . ?
C43 C44 1.370(9) . ?
C44 C45 1.302(10) . ?
C45 C46 1.361(9) . ?
C46 C47 1.435(8) . ?

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
O2 Zr1 O1 160.95(13) . . ?
O2 Zr1 C34 96.40(16) . . ?
O1 Zr1 C34 95.60(16) . . ?
O2 Zr1 C41 95.49(16) . . ?
O1 Zr1 C41 91.13(16) . . ?
C34 Zr1 C41 120.36(18) . . ?
O2 Zr1 N1 85.49(13) . . ?
O1 Zr1 N1 75.83(13) . . ?
C34 Zr1 N1 117.78(16) . . ?
C41 Zr1 N1 121.29(16) . . ?
O2 Zr1 C35 99.28(13) . . ?
O1 Zr1 C35 98.82(14) . . ?
C34 Zr1 C35 32.73(16) . . ?
C41 Zr1 C35 87.67(17) . . ?
N1 Zr1 C35 150.26(14) . . ?
C1 O1 Zr1 141.7(3) . . ?
C25 O2 Zr1 159.8(3) . . ?
C15 N1 C16 114.9(4) . . ?
C15 N1 C18 109.7(4) . . ?
C16 N1 C18 102.6(4) . . ?
C15 N1 Zr1 102.3(3) . . ?
C16 N1 Zr1 110.9(3) . . ?
C18 N1 Zr1 117.0(3) . . ?
C18 N2 C19 114.7(3) . . ?
C18 N2 C17 101.7(4) . . ?
C19 N2 C17 111.7(4) . . ?
O1 C1 C6 117.9(4) . . ?
O1 C1 C2 122.4(4) . . ?
C6 C1 C2 119.7(4) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 C7 121.9(4) . . ?
C1 C2 C7 121.6(4) . . ?
C2 C3 C4 124.3(5) . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 C11 121.7(5) . . ?
C3 C4 C11 121.2(5) . . ?
C4 C5 C6 121.3(5) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 C15 119.6(4) . . ?
C1 C6 C15 119.6(4) . . ?
C2 C7 C9 111.7(4) . . ?
C2 C7 C8 109.3(4) . . ?
C9 C7 C8 109.8(5) . . ?
C2 C7 C10 111.7(5) . . ?
C9 C7 C10 108.2(5) . . ?
C8 C7 C10 105.9(5) . . ?
C12 C11 C14 120.6(10) . . ?
C12 C11 C4 113.5(7) . . ?
C14 C11 C4 107.7(7) . . ?
C12 C11 C13 107.3(9) . . ?
C14 C11 C13 97.5(8) . . ?
C4 C11 C13 108.6(6) . . ?
C12 C11 C14' 19.8(10) . . ?
C14 C11 C14' 134.2(11) . . ?
C4 C11 C14' 112.5(10) . . ?
C13 C11 C14' 89.8(10) . . ?
C12 C11 C12' 82.4(10) . . ?
C14 C11 C12' 46.0(9) . . ?
C4 C11 C12' 105.1(7) . . ?
C13 C11 C12' 136.8(9) . . ?
C14' C11 C12' 101.5(11) . . ?
C6 C15 N1 114.7(4) . . ?
N1 C16 C17 105.5(4) . . ?
N2 C17 C16 105.6(4) . . ?
N2 C18 N1 106.5(4) . . ?
N2 C19 C20 111.9(4) . . ?
C21 C20 C25 120.3(4) . . ?
C21 C20 C19 119.3(4) . . ?
C25 C20 C19 120.4(4) . . ?
C20 C21 C22 121.6(4) . . ?
C21 C22 C23 117.0(4) . . ?
C21 C22 C26 123.4(5) . . ?
C23 C22 C26 119.6(4) . . ?
C22 C23 C24 124.0(5) . . ?
C23 C24 C25 117.3(4) . . ?
C23 C24 C30 120.0(4) . . ?
C25 C24 C30 122.5(4) . . ?
O2 C25 C20 118.4(4) . . ?
O2 C25 C24 122.0(4) . . ?
C20 C25 C24 119.6(4) . . ?
C28 C26 C27 110.8(6) . . ?
C28 C26 C29 108.5(6) . . ?
C27 C26 C29 105.5(6) . . ?
C28 C26 C22 110.5(5) . . ?
C27 C26 C22 112.6(5) . . ?
C29 C26 C22 108.7(4) . . ?
C33 C30 C31 106.2(5) . . ?
C33 C30 C24 108.8(4) . . ?
C31 C30 C24 112.8(4) . . ?
C33 C30 C32 110.9(5) . . ?
C31 C30 C32 108.0(5) . . ?
C24 C30 C32 110.1(5) . . ?
C35 C34 Zr1 90.0(3) . . ?
C40 C35 C36 116.4(5) . . ?
C40 C35 C34 122.5(5) . . ?
C36 C35 C34 120.3(5) . . ?
C40 C35 Zr1 110.4(3) . . ?
C36 C35 Zr1 94.8(3) . . ?
C34 C35 Zr1 57.3(2) . . ?
C37 C36 C35 121.0(5) . . ?
C36 C37 C38 121.5(6) . . ?
C37 C38 C39 118.8(6) . . ?
C38 C39 C40 120.4(6) . . ?
C39 C40 C35 121.8(5) . . ?
C42 C41 Zr1 114.5(4) . . ?
C47 C42 C43 116.5(6) . . ?
C47 C42 C41 123.5(6) . . ?
C43 C42 C41 119.9(6) . . ?
C44 C43 C42 122.5(7) . . ?
C45 C44 C43 120.2(7) . . ?
C44 C45 C46 122.0(7) . . ?
C45 C46 C47 118.9(7) . . ?
C42 C47 C46 119.6(7) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zr1 O1 C1 20.6(7) . . . . ?
C34 Zr1 O1 C1 149.4(5) . . . . ?
C41 Zr1 O1 C1 -89.9(5) . . . . ?
N1 Zr1 O1 C1 32.1(4) . . . . ?
C35 Zr1 O1 C1 -177.7(4) . . . . ?
O1 Zr1 O2 C25 60.0(10) . . . . ?
C34 Zr1 O2 C25 -68.7(8) . . . . ?
C41 Zr1 O2 C25 169.8(8) . . . . ?
N1 Zr1 O2 C25 48.8(8) . . . . ?
C35 Zr1 O2 C25 -101.6(8) . . . . ?
O2 Zr1 N1 C15 118.0(3) . . . . ?
O1 Zr1 N1 C15 -58.2(3) . . . . ?
C34 Zr1 N1 C15 -147.1(3) . . . . ?
C41 Zr1 N1 C15 24.3(3) . . . . ?
C35 Zr1 N1 C15 -141.1(3) . . . . ?
O2 Zr1 N1 C16 -119.0(3) . . . . ?
O1 Zr1 N1 C16 64.7(3) . . . . ?
C34 Zr1 N1 C16 -24.2(3) . . . . ?
C41 Zr1 N1 C16 147.3(3) . . . . ?
C35 Zr1 N1 C16 -18.2(5) . . . . ?
O2 Zr1 N1 C18 -1.9(3) . . . . ?
O1 Zr1 N1 C18 -178.1(3) . . . . ?
C34 Zr1 N1 C18 93.0(3) . . . . ?
C41 Zr1 N1 C18 -95.6(3) . . . . ?
C35 Zr1 N1 C18 98.9(4) . . . . ?
Zr1 O1 C1 C6 -3.3(7) . . . . ?
Zr1 O1 C1 C2 177.8(3) . . . . ?
O1 C1 C2 C3 -174.4(4) . . . . ?
C6 C1 C2 C3 6.7(6) . . . . ?
O1 C1 C2 C7 6.8(7) . . . . ?
C6 C1 C2 C7 -172.1(5) . . . . ?
C1 C2 C3 C4 -2.7(7) . . . . ?
C7 C2 C3 C4 176.1(5) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C2 C3 C4 C11 176.8(5) . . . . ?
C3 C4 C5 C6 3.2(8) . . . . ?
C11 C4 C5 C6 -175.9(5) . . . . ?
C4 C5 C6 C1 0.8(8) . . . . ?
C4 C5 C6 C15 179.4(5) . . . . ?
O1 C1 C6 C5 175.0(4) . . . . ?
C2 C1 C6 C5 -6.0(7) . . . . ?
O1 C1 C6 C15 -3.6(7) . . . . ?
C2 C1 C6 C15 175.4(4) . . . . ?
C3 C2 C7 C9 115.0(5) . . . . ?
C1 C2 C7 C9 -66.3(6) . . . . ?
C3 C2 C7 C8 -123.3(6) . . . . ?
C1 C2 C7 C8 55.5(7) . . . . ?
C3 C2 C7 C10 -6.4(7) . . . . ?
C1 C2 C7 C10 172.4(5) . . . . ?
C5 C4 C11 C12 -18.3(11) . . . . ?
C3 C4 C11 C12 162.7(9) . . . . ?
C5 C4 C11 C14 117.9(9) . . . . ?
C3 C4 C11 C14 -61.2(10) . . . . ?
C5 C4 C11 C13 -137.5(7) . . . . ?
C3 C4 C11 C13 43.4(8) . . . . ?
C5 C4 C11 C14' -39.7(11) . . . . ?
C3 C4 C11 C14' 141.2(10) . . . . ?
C5 C4 C11 C12' 69.9(10) . . . . ?
C3 C4 C11 C12' -109.1(10) . . . . ?
C5 C6 C15 N1 138.3(5) . . . . ?
C1 C6 C15 N1 -43.1(6) . . . . ?
C16 N1 C15 C6 -41.9(6) . . . . ?
C18 N1 C15 C6 -156.9(4) . . . . ?
Zr1 N1 C15 C6 78.3(4) . . . . ?
C15 N1 C16 C17 -126.6(4) . . . . ?
C18 N1 C16 C17 -7.6(5) . . . . ?
Zr1 N1 C16 C17 118.1(4) . . . . ?
C18 N2 C17 C16 37.4(5) . . . . ?
C19 N2 C17 C16 -85.4(5) . . . . ?
N1 C16 C17 N2 -17.9(5) . . . . ?
C19 N2 C18 N1 77.5(5) . . . . ?
C17 N2 C18 N1 -43.2(4) . . . . ?
C15 N1 C18 N2 154.4(4) . . . . ?
C16 N1 C18 N2 31.9(4) . . . . ?
Zr1 N1 C18 N2 -89.7(4) . . . . ?
C18 N2 C19 C20 57.5(5) . . . . ?
C17 N2 C19 C20 172.6(4) . . . . ?
N2 C19 C20 C21 92.5(5) . . . . ?
N2 C19 C20 C25 -85.1(5) . . . . ?
C25 C20 C21 C22 0.9(7) . . . . ?
C19 C20 C21 C22 -176.7(4) . . . . ?
C20 C21 C22 C23 3.5(7) . . . . ?
C20 C21 C22 C26 -179.0(4) . . . . ?
C21 C22 C23 C24 -3.6(8) . . . . ?
C26 C22 C23 C24 178.7(5) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C22 C23 C24 C30 173.8(5) . . . . ?
Zr1 O2 C25 C20 3.4(11) . . . . ?
Zr1 O2 C25 C24 -175.0(6) . . . . ?
C21 C20 C25 O2 176.2(4) . . . . ?
C19 C20 C25 O2 -6.2(6) . . . . ?
C21 C20 C25 C24 -5.3(7) . . . . ?
C19 C20 C25 C24 172.2(4) . . . . ?
C23 C24 C25 O2 -176.5(4) . . . . ?
C30 C24 C25 O2 9.2(7) . . . . ?
C23 C24 C25 C20 5.1(7) . . . . ?
C30 C24 C25 C20 -169.2(5) . . . . ?
C21 C22 C26 C28 -118.2(6) . . . . ?
C23 C22 C26 C28 59.4(7) . . . . ?
C21 C22 C26 C27 6.4(8) . . . . ?
C23 C22 C26 C27 -176.1(6) . . . . ?
C21 C22 C26 C29 122.9(6) . . . . ?
C23 C22 C26 C29 -59.6(7) . . . . ?
C23 C24 C30 C33 -117.4(5) . . . . ?
C25 C24 C30 C33 56.8(6) . . . . ?
C23 C24 C30 C31 0.1(7) . . . . ?
C25 C24 C30 C31 174.4(5) . . . . ?
C23 C24 C30 C32 120.8(5) . . . . ?
C25 C24 C30 C32 -64.9(6) . . . . ?
O2 Zr1 C34 C35 -97.2(3) . . . . ?
O1 Zr1 C34 C35 97.6(3) . . . . ?
C41 Zr1 C34 C35 3.0(4) . . . . ?
N1 Zr1 C34 C35 174.5(3) . . . . ?
Zr1 C34 C35 C40 -94.7(5) . . . . ?
Zr1 C34 C35 C36 75.0(4) . . . . ?
O2 Zr1 C35 C40 -156.3(4) . . . . ?
O1 Zr1 C35 C40 29.7(4) . . . . ?
C34 Zr1 C35 C40 116.3(5) . . . . ?
C41 Zr1 C35 C40 -61.1(4) . . . . ?
N1 Zr1 C35 C40 106.5(4) . . . . ?
O2 Zr1 C35 C36 -35.8(3) . . . . ?
O1 Zr1 C35 C36 150.2(3) . . . . ?
C34 Zr1 C35 C36 -123.2(5) . . . . ?
C41 Zr1 C35 C36 59.4(3) . . . . ?
N1 Zr1 C35 C36 -133.0(3) . . . . ?
O2 Zr1 C35 C34 87.4(3) . . . . ?
O1 Zr1 C35 C34 -86.6(3) . . . . ?
C41 Zr1 C35 C34 -177.4(3) . . . . ?
N1 Zr1 C35 C34 -9.8(5) . . . . ?
C40 C35 C36 C37 0.7(7) . . . . ?
C34 C35 C36 C37 -169.6(5) . . . . ?
Zr1 C35 C36 C37 -114.9(5) . . . . ?
C35 C36 C37 C38 0.3(9) . . . . ?
C36 C37 C38 C39 -1.8(10) . . . . ?
C37 C38 C39 C40 2.3(10) . . . . ?
C38 C39 C40 C35 -1.4(9) . . . . ?
C36 C35 C40 C39 -0.2(8) . . . . ?
C34 C35 C40 C39 169.8(5) . . . . ?
Zr1 C35 C40 C39 106.4(5) . . . . ?
O2 Zr1 C41 C42 -117.4(4) . . . . ?
O1 Zr1 C41 C42 44.7(5) . . . . ?
C34 Zr1 C41 C42 141.8(4) . . . . ?
N1 Zr1 C41 C42 -29.4(5) . . . . ?
C35 Zr1 C41 C42 143.5(5) . . . . ?
Zr1 C41 C42 C47 93.2(7) . . . . ?
Zr1 C41 C42 C43 -87.7(7) . . . . ?
C47 C42 C43 C44 -5.5(11) . . . . ?
C41 C42 C43 C44 175.2(7) . . . . ?
C42 C43 C44 C45 1.4(12) . . . . ?
C43 C44 C45 C46 3.0(12) . . . . ?
C44 C45 C46 C47 -3.0(11) . . . . ?
C43 C42 C47 C46 5.3(11) . . . . ?
C41 C42 C47 C46 -175.5(6) . . . . ?
C45 C46 C47 C42 -1.3(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.23
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.067
