# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1016330'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 N O2 Zr'
_chemical_formula_weight         621.00

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.820(6)
_cell_length_b                   11.235(7)
_cell_length_c                   15.074(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.637(12)
_cell_angle_gamma                90.00
_cell_volume                     1714.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10099
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.2043
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7112
_reflns_number_gt                2914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0982P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.00(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7112
_refine_ls_number_parameters     370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_restrained_S_all      0.830
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001

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 0.74928(9) 0.56422(10) 0.69402(6) 0.0506(3) Uani 1 1 d . . .
O2 O 0.6666(7) 0.4289(6) 0.7678(5) 0.0509(17) Uani 1 1 d . . .
O1 O 0.8051(7) 0.6343(6) 0.5982(4) 0.0574(19) Uani 1 1 d . . .
N1 N 0.6678(8) 0.4331(7) 0.5967(5) 0.053(2) Uani 1 1 d . . .
C1 C 0.5734(11) 0.3490(11) 0.7072(8) 0.065(3) Uani 1 1 d . . .
H1A H 0.4862 0.3848 0.6849 0.078 Uiso 1 1 calc R . .
H1B H 0.5698 0.2764 0.7410 0.078 Uiso 1 1 calc R . .
C2 C 0.6179(10) 0.3210(9) 0.6221(8) 0.057(3) Uani 1 1 d . . .
H2 H 0.5403 0.2960 0.5684 0.068 Uiso 1 1 calc R . .
C3 C 0.6662(15) 0.4229(9) 0.5006(10) 0.093(4) Uani 1 1 d . . .
H3A H 0.5775 0.3981 0.4622 0.111 Uiso 1 1 calc R . .
H3B H 0.7239 0.3568 0.5006 0.111 Uiso 1 1 calc R . .
C4 C 0.7039(12) 0.5275(11) 0.4440(10) 0.072(4) Uani 1 1 d . . .
C5 C 0.6764(11) 0.5210(9) 0.3585(7) 0.062(3) Uani 1 1 d . . .
H5 H 0.6263 0.4568 0.3261 0.075 Uiso 1 1 calc R . .
C6 C 0.7156(10) 0.6025(9) 0.3099(8) 0.059(3) Uani 1 1 d . . .
C7 C 0.7890(10) 0.6987(11) 0.3599(7) 0.062(3) Uani 1 1 d . . .
H7 H 0.8149 0.7562 0.3256 0.074 Uiso 1 1 calc R . .
C8 C 0.8246(10) 0.7142(9) 0.4527(7) 0.053(3) Uani 1 1 d . . .
C9 C 0.7735(11) 0.6255(10) 0.4964(8) 0.056(3) Uani 1 1 d . . .
C29 C 0.6901(12) 0.5938(16) 0.1985(6) 0.083(5) Uani 1 1 d . . .
C31 C 0.5485(11) 0.5463(16) 0.1498(7) 0.094(5) Uani 1 1 d . . .
H31A H 0.5195 0.5633 0.0832 0.141 Uiso 1 1 calc R . .
H31B H 0.4904 0.5842 0.1768 0.141 Uiso 1 1 calc R . .
H31C H 0.5474 0.4618 0.1591 0.141 Uiso 1 1 calc R . .
C30 C 0.7888(18) 0.503(2) 0.1884(12) 0.190(13) Uani 1 1 d . . .
H30A H 0.7763 0.4927 0.1225 0.285 Uiso 1 1 calc R . .
H30B H 0.7751 0.4278 0.2143 0.285 Uiso 1 1 calc R . .
H30C H 0.8771 0.5299 0.2219 0.285 Uiso 1 1 calc R . .
C32 C 0.7123(17) 0.7120(18) 0.1555(11) 0.141(7) Uani 1 1 d . . .
H32A H 0.7800 0.7566 0.2023 0.211 Uiso 1 1 calc R . .
H32B H 0.6317 0.7571 0.1350 0.211 Uiso 1 1 calc R . .
H32C H 0.7389 0.6964 0.1022 0.211 Uiso 1 1 calc R . .
C33 C 0.9054(11) 0.8195(10) 0.5057(7) 0.060(3) Uani 1 1 d . . .
C35 C 0.8308(13) 0.9023(9) 0.5523(9) 0.084(4) Uani 1 1 d . . .
H35A H 0.8740 0.9783 0.5655 0.126 Uiso 1 1 calc R . .
H35B H 0.8308 0.8672 0.6103 0.126 Uiso 1 1 calc R . .
H35C H 0.7414 0.9126 0.5098 0.126 Uiso 1 1 calc R . .
C34 C 0.9478(13) 0.8926(11) 0.4381(9) 0.076(4) Uani 1 1 d . . .
H34A H 1.0140 0.8502 0.4221 0.115 Uiso 1 1 calc R . .
H34B H 0.9833 0.9670 0.4673 0.115 Uiso 1 1 calc R . .
H34C H 0.8730 0.9074 0.3816 0.115 Uiso 1 1 calc R . .
C36 C 1.0348(15) 0.7763(13) 0.5833(12) 0.099(6) Uani 1 1 d . . .
H36A H 1.0808 0.7235 0.5556 0.149 Uiso 1 1 calc R . .
H36B H 1.0138 0.7350 0.6320 0.149 Uiso 1 1 calc R . .
H36C H 1.0898 0.8436 0.6104 0.149 Uiso 1 1 calc R . .
C26 C 0.7169(13) 0.2183(10) 0.6484(11) 0.082(4) Uani 1 1 d . . .
H26 H 0.7384 0.2062 0.5911 0.099 Uiso 1 1 calc R . .
C28 C 0.6483(15) 0.1015(10) 0.6582(10) 0.111(5) Uani 1 1 d . . .
H28A H 0.7092 0.0526 0.7062 0.167 Uiso 1 1 calc R . .
H28B H 0.6198 0.0598 0.5988 0.167 Uiso 1 1 calc R . .
H28C H 0.5733 0.1192 0.6758 0.167 Uiso 1 1 calc R . .
C27 C 0.8450(13) 0.2299(12) 0.7231(9) 0.088(4) Uani 1 1 d . . .
H27A H 0.8838 0.3048 0.7169 0.132 Uiso 1 1 calc R . .
H27B H 0.9015 0.1663 0.7183 0.132 Uiso 1 1 calc R . .
H27C H 0.8345 0.2263 0.7837 0.132 Uiso 1 1 calc R . .
C24 C 0.6554(13) 0.4429(12) 0.8649(9) 0.085(4) Uani 1 1 d . . .
H24A H 0.6962 0.5170 0.8937 0.102 Uiso 1 1 calc R . .
H24B H 0.5631 0.4448 0.8588 0.102 Uiso 1 1 calc R . .
C25 C 0.7242(14) 0.3384(13) 0.9265(9) 0.100(4) Uani 1 1 d . . .
H25A H 0.6803 0.2658 0.8994 0.150 Uiso 1 1 calc R . .
H25B H 0.7214 0.3483 0.9891 0.150 Uiso 1 1 calc R . .
H25C H 0.8145 0.3352 0.9301 0.150 Uiso 1 1 calc R . .
C17 C 0.5938(14) 0.7061(12) 0.6848(13) 0.108(5) Uani 1 1 d . . .
H17A H 0.6392 0.7812 0.7050 0.130 Uiso 1 1 calc R . .
H17B H 0.5385 0.7149 0.6186 0.130 Uiso 1 1 calc R . .
C18 C 0.5005(12) 0.6847(10) 0.7437(8) 0.065(3) Uani 1 1 d . . .
C23 C 0.3840(13) 0.6189(10) 0.7097(8) 0.075(3) Uani 1 1 d . . .
H23 H 0.3630 0.5829 0.6507 0.090 Uiso 1 1 calc R . .
C22 C 0.3045(13) 0.6047(14) 0.7539(13) 0.112(6) Uani 1 1 d . . .
H22 H 0.2238 0.5667 0.7255 0.135 Uiso 1 1 calc R . .
C21 C 0.3424(18) 0.6480(15) 0.8464(13) 0.112(5) Uani 1 1 d . . .
H21 H 0.2888 0.6358 0.8822 0.135 Uiso 1 1 calc R . .
C20 C 0.4564(17) 0.7073(14) 0.8834(9) 0.095(5) Uani 1 1 d . . .
H20 H 0.4809 0.7349 0.9454 0.115 Uiso 1 1 calc R . .
C19 C 0.5353(13) 0.7283(12) 0.8360(10) 0.083(4) Uani 1 1 d . . .
H19 H 0.6128 0.7713 0.8634 0.099 Uiso 1 1 calc R . .
C10 C 0.9491(10) 0.5489(17) 0.8185(7) 0.085(4) Uani 1 1 d . . .
H10A H 0.9527 0.4805 0.8586 0.103 Uiso 1 1 calc R . .
H10B H 1.0241 0.5484 0.7975 0.103 Uiso 1 1 calc R . .
C11 C 0.9361(12) 0.6631(10) 0.8643(8) 0.067(3) Uani 1 1 d . . .
C16 C 0.9128(13) 0.6554(16) 0.9425(10) 0.094(4) Uani 1 1 d . . .
H16 H 0.9117 0.5844 0.9739 0.113 Uiso 1 1 calc R . .
C15 C 0.8893(14) 0.769(2) 0.9744(9) 0.101(5) Uani 1 1 d . . .
H15 H 0.8714 0.7683 1.0304 0.121 Uiso 1 1 calc R . .
C14 C 0.8888(15) 0.8748(15) 0.9368(12) 0.102(5) Uani 1 1 d . . .
H14 H 0.8702 0.9432 0.9645 0.122 Uiso 1 1 calc R . .
C13 C 0.9175(15) 0.8798(14) 0.8535(10) 0.101(5) Uani 1 1 d . . .
H13 H 0.9198 0.9516 0.8234 0.121 Uiso 1 1 calc R . .
C12 C 0.9425(13) 0.7716(13) 0.8177(8) 0.082(4) Uani 1 1 d . . .
H12 H 0.9635 0.7705 0.7630 0.099 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 1.921(6) . ?
Zr1 N1 2.047(8) . ?
Zr1 O2 2.246(6) . ?
Zr1 C17 2.285(13) . ?
Zr1 C10 2.316(10) . ?
O2 C1 1.418(13) . ?
O2 C24 1.520(13) . ?
O1 C9 1.453(12) . ?
N1 C3 1.448(14) . ?
N1 C2 1.473(12) . ?
C1 C2 1.552(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C26 1.529(16) . ?
C2 H2 0.9800 . ?
C3 C4 1.587(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.218(14) . ?
C4 C9 1.409(14) . ?
C5 C6 1.332(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(14) . ?
C6 C29 1.606(13) . ?
C7 C8 1.325(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(13) . ?
C8 C33 1.520(15) . ?
C29 C30 1.53(2) . ?
C29 C32 1.53(2) . ?
C29 C31 1.542(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.501(14) . ?
C33 C36 1.552(19) . ?
C33 C35 1.552(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C26 C27 1.451(17) . ?
C26 C28 1.540(16) . ?
C26 H26 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 C25 1.519(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C17 C18 1.581(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.396(15) . ?
C18 C23 1.394(16) . ?
C23 C22 1.269(16) . ?
C23 H23 0.9300 . ?
C22 C21 1.396(19) . ?
C22 H22 0.9300 . ?
C21 C20 1.34(2) . ?
C21 H21 0.9300 . ?
C20 C19 1.313(18) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C10 C11 1.486(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.293(15) . ?
C11 C12 1.420(16) . ?
C16 C15 1.42(2) . ?
C16 H16 0.9300 . ?
C15 C14 1.319(19) . ?
C15 H15 0.9300 . ?
C14 C13 1.397(18) . ?
C14 H14 0.9300 . ?
C13 C12 1.394(18) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?

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 N1 85.8(3) . . ?
O1 Zr1 O2 159.3(2) . . ?
N1 Zr1 O2 73.8(3) . . ?
O1 Zr1 C17 95.0(5) . . ?
N1 Zr1 C17 109.7(5) . . ?
O2 Zr1 C17 95.1(4) . . ?
O1 Zr1 C10 100.9(4) . . ?
N1 Zr1 C10 124.8(5) . . ?
O2 Zr1 C10 88.2(4) . . ?
C17 Zr1 C10 123.9(6) . . ?
C1 O2 C24 113.9(8) . . ?
C1 O2 Zr1 115.3(6) . . ?
C24 O2 Zr1 126.0(6) . . ?
C9 O1 Zr1 138.3(6) . . ?
C3 N1 C2 108.5(8) . . ?
C3 N1 Zr1 128.7(6) . . ?
C2 N1 Zr1 122.2(6) . . ?
O2 C1 C2 107.6(8) . . ?
O2 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O2 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 C26 115.1(8) . . ?
N1 C2 C1 106.9(8) . . ?
C26 C2 C1 109.4(10) . . ?
N1 C2 H2 108.4 . . ?
C26 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
N1 C3 C4 124.4(9) . . ?
N1 C3 H3A 106.2 . . ?
C4 C3 H3A 106.2 . . ?
N1 C3 H3B 106.2 . . ?
C4 C3 H3B 106.2 . . ?
H3A C3 H3B 106.4 . . ?
C5 C4 C9 121.5(11) . . ?
C5 C4 C3 120.7(12) . . ?
C9 C4 C3 117.7(11) . . ?
C4 C5 C6 122.3(12) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 117.8(10) . . ?
C5 C6 C29 124.2(10) . . ?
C7 C6 C29 117.9(10) . . ?
C8 C7 C6 124.8(11) . . ?
C8 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C7 C8 C9 112.6(11) . . ?
C7 C8 C33 123.8(9) . . ?
C9 C8 C33 123.5(9) . . ?
C4 C9 C8 120.7(10) . . ?
C4 C9 O1 121.7(10) . . ?
C8 C9 O1 117.4(10) . . ?
C30 C29 C32 108.6(14) . . ?
C30 C29 C31 109.4(15) . . ?
C32 C29 C31 112.0(12) . . ?
C30 C29 C6 106.1(11) . . ?
C32 C29 C6 113.3(13) . . ?
C31 C29 C6 107.1(9) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C8 109.0(9) . . ?
C34 C33 C36 105.8(10) . . ?
C8 C33 C36 110.6(9) . . ?
C34 C33 C35 108.1(9) . . ?
C8 C33 C35 114.2(9) . . ?
C36 C33 C35 108.7(10) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C26 C2 121.6(10) . . ?
C27 C26 C28 111.3(13) . . ?
C2 C26 C28 110.5(10) . . ?
C27 C26 H26 103.8 . . ?
C2 C26 H26 103.8 . . ?
C28 C26 H26 103.8 . . ?
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 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C24 O2 108.7(10) . . ?
C25 C24 H24A 109.9 . . ?
O2 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
O2 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C17 Zr1 117.5(9) . . ?
C18 C17 H17A 107.9 . . ?
Zr1 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
Zr1 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C19 C18 C23 116.3(11) . . ?
C19 C18 C17 120.4(13) . . ?
C23 C18 C17 123.3(12) . . ?
C22 C23 C18 124.5(12) . . ?
C22 C23 H23 117.7 . . ?
C18 C23 H23 117.7 . . ?
C23 C22 C21 117.7(14) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C20 C21 C22 119.5(15) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C19 C20 C21 122.9(14) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C19 C18 118.8(13) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C11 C10 Zr1 95.6(9) . . ?
C11 C10 H10A 112.6 . . ?
Zr1 C10 H10A 112.6 . . ?
C11 C10 H10B 112.6 . . ?
Zr1 C10 H10B 112.6 . . ?
H10A C10 H10B 110.1 . . ?
C16 C11 C12 124.6(14) . . ?
C16 C11 C10 116.5(13) . . ?
C12 C11 C10 118.9(11) . . ?
C11 C16 C15 111.5(14) . . ?
C11 C16 H16 124.3 . . ?
C15 C16 H16 124.2 . . ?
C14 C15 C16 129.8(14) . . ?
C14 C15 H15 115.1 . . ?
C16 C15 H15 115.1 . . ?
C15 C14 C13 117.0(14) . . ?
C15 C14 H14 121.5 . . ?
C13 C14 H14 121.5 . . ?
C12 C13 C14 116.6(13) . . ?
C12 C13 H13 121.7 . . ?
C14 C13 H13 121.7 . . ?
C13 C12 C11 120.5(11) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?

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
O1 Zr1 O2 C1 -27.7(11) . . . . ?
N1 Zr1 O2 C1 -17.6(6) . . . . ?
C17 Zr1 O2 C1 91.4(8) . . . . ?
C10 Zr1 O2 C1 -144.7(8) . . . . ?
O1 Zr1 O2 C24 178.4(9) . . . . ?
N1 Zr1 O2 C24 -171.4(8) . . . . ?
C17 Zr1 O2 C24 -62.4(9) . . . . ?
C10 Zr1 O2 C24 61.5(9) . . . . ?
N1 Zr1 O1 C9 17.4(9) . . . . ?
O2 Zr1 O1 C9 27.2(14) . . . . ?
C17 Zr1 O1 C9 -92.0(10) . . . . ?
C10 Zr1 O1 C9 142.1(10) . . . . ?
O1 Zr1 N1 C3 -1.1(10) . . . . ?
O2 Zr1 N1 C3 -177.5(10) . . . . ?
C17 Zr1 N1 C3 92.7(11) . . . . ?
C10 Zr1 N1 C3 -101.4(10) . . . . ?
O1 Zr1 N1 C2 168.7(7) . . . . ?
O2 Zr1 N1 C2 -7.7(7) . . . . ?
C17 Zr1 N1 C2 -97.4(8) . . . . ?
C10 Zr1 N1 C2 68.4(8) . . . . ?
C24 O2 C1 C2 -166.6(9) . . . . ?
Zr1 O2 C1 C2 36.3(10) . . . . ?
C3 N1 C2 C26 78.2(12) . . . . ?
Zr1 N1 C2 C26 -93.4(10) . . . . ?
C3 N1 C2 C1 -160.0(9) . . . . ?
Zr1 N1 C2 C1 28.3(11) . . . . ?
O2 C1 C2 N1 -39.4(11) . . . . ?
O2 C1 C2 C26 85.9(10) . . . . ?
C2 N1 C3 C4 175.9(11) . . . . ?
Zr1 N1 C3 C4 -13.1(18) . . . . ?
N1 C3 C4 C5 -165.7(12) . . . . ?
N1 C3 C4 C9 16.3(18) . . . . ?
C9 C4 C5 C6 3.4(19) . . . . ?
C3 C4 C5 C6 -174.6(10) . . . . ?
C4 C5 C6 C7 -0.9(17) . . . . ?
C4 C5 C6 C29 175.9(12) . . . . ?
C5 C6 C7 C8 1.1(16) . . . . ?
C29 C6 C7 C8 -175.9(10) . . . . ?
C6 C7 C8 C9 -3.5(15) . . . . ?
C6 C7 C8 C33 179.6(9) . . . . ?
C5 C4 C9 C8 -6.1(17) . . . . ?
C3 C4 C9 C8 171.9(10) . . . . ?
C5 C4 C9 O1 179.3(11) . . . . ?
C3 C4 C9 O1 -2.7(15) . . . . ?
C7 C8 C9 C4 5.7(14) . . . . ?
C33 C8 C9 C4 -177.4(9) . . . . ?
C7 C8 C9 O1 -179.4(9) . . . . ?
C33 C8 C9 O1 -2.5(14) . . . . ?
Zr1 O1 C9 C4 -17.5(15) . . . . ?
Zr1 O1 C9 C8 167.6(7) . . . . ?
C5 C6 C29 C30 -75.9(16) . . . . ?
C7 C6 C29 C30 100.8(16) . . . . ?
C5 C6 C29 C32 165.0(12) . . . . ?
C7 C6 C29 C32 -18.3(16) . . . . ?
C5 C6 C29 C31 40.9(17) . . . . ?
C7 C6 C29 C31 -142.3(12) . . . . ?
C7 C8 C33 C34 -5.7(14) . . . . ?
C9 C8 C33 C34 177.8(10) . . . . ?
C7 C8 C33 C36 -121.6(11) . . . . ?
C9 C8 C33 C36 61.8(13) . . . . ?
C7 C8 C33 C35 115.3(11) . . . . ?
C9 C8 C33 C35 -61.2(13) . . . . ?
N1 C2 C26 C27 55.7(15) . . . . ?
C1 C2 C26 C27 -64.7(14) . . . . ?
N1 C2 C26 C28 -171.1(10) . . . . ?
C1 C2 C26 C28 68.5(13) . . . . ?
C1 O2 C24 C25 80.6(12) . . . . ?
Zr1 O2 C24 C25 -125.2(9) . . . . ?
O1 Zr1 C17 C18 173.1(10) . . . . ?
N1 Zr1 C17 C18 85.8(11) . . . . ?
O2 Zr1 C17 C18 11.1(11) . . . . ?
C10 Zr1 C17 C18 -80.2(12) . . . . ?
Zr1 C17 C18 C19 91.2(13) . . . . ?
Zr1 C17 C18 C23 -86.1(14) . . . . ?
C19 C18 C23 C22 5.7(18) . . . . ?
C17 C18 C23 C22 -176.8(12) . . . . ?
C18 C23 C22 C21 -7(2) . . . . ?
C23 C22 C21 C20 3(2) . . . . ?
C22 C21 C20 C19 1(2) . . . . ?
C21 C20 C19 C18 -1(2) . . . . ?
C23 C18 C19 C20 -1.4(18) . . . . ?
C17 C18 C19 C20 -179.0(12) . . . . ?
O1 Zr1 C10 C11 94.9(7) . . . . ?
N1 Zr1 C10 C11 -172.7(6) . . . . ?
O2 Zr1 C10 C11 -103.9(7) . . . . ?
C17 Zr1 C10 C11 -8.9(10) . . . . ?
Zr1 C10 C11 C16 107.9(12) . . . . ?
Zr1 C10 C11 C12 -68.7(12) . . . . ?
C12 C11 C16 C15 2(2) . . . . ?
C10 C11 C16 C15 -174.1(12) . . . . ?
C11 C16 C15 C14 0(2) . . . . ?
C16 C15 C14 C13 -1(3) . . . . ?
C15 C14 C13 C12 1(2) . . . . ?
C14 C13 C12 C11 1(2) . . . . ?
C16 C11 C12 C13 -3(2) . . . . ?
C10 C11 C12 C13 173.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1016331'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H57 N O2 Zr'
_chemical_formula_weight         699.11

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           Trigonal
_symmetry_space_group_name_H-M   P3(2)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   25.473(4)
_cell_length_b                   25.473(4)
_cell_length_c                   15.017(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8439(2)
_cell_formula_units_Z            9
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9202
_cell_measurement_theta_min      4.885
_cell_measurement_theta_max      54.339

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3348
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62219
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.49
_reflns_number_total             22434
_reflns_number_gt                22064
_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)+(0.0521P)²+73.0683P] 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     SHELXL
_refine_ls_extinction_coef       0.00076(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         22434
_refine_ls_number_parameters     1244
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2352
_refine_ls_wR_factor_gt          0.2347
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 0.71315(4) 0.19682(4) 0.73041(6) 0.0369(2) Uani 1 1 d . . .
Zr1A Zr 0.16587(4) 0.65829(4) 0.06223(6) 0.0349(2) Uani 1 1 d . . .
Zr1B Zr 0.03036(4) 0.18022(4) 0.19607(6) 0.0361(2) Uani 1 1 d . . .
N1 N 0.7884(4) 0.2818(3) 0.7260(5) 0.0386(18) Uani 1 1 d . . .
N1A N 0.1565(3) 0.5736(4) 0.0562(5) 0.0348(16) Uani 1 1 d . . .
N1B N 0.1093(4) 0.1771(3) 0.1997(5) 0.0342(16) Uani 1 1 d . . .
O1 O 0.7250(3) 0.2007(3) 0.8590(5) 0.0448(17) Uani 1 1 d . . .
O2 O 0.7248(3) 0.2270(3) 0.5871(5) 0.0426(16) Uani 1 1 d . . .
O1A O 0.1581(4) 0.6466(3) 0.1912(4) 0.0487(18) Uani 1 1 d . . .
O2A O 0.1760(3) 0.6394(3) -0.0834(4) 0.0375(14) Uani 1 1 d . . .
O1B O 0.0421(3) 0.1885(3) 0.0683(5) 0.0429(17) Uani 1 1 d . . .
O2B O 0.0442(3) 0.1636(3) 0.3405(4) 0.0421(15) Uani 1 1 d . . .
C9 C 0.7682(4) 0.2385(4) 0.9206(7) 0.0371(19) Uani 1 1 d . . .
C8 C 0.7616(4) 0.2204(4) 1.0114(7) 0.041(2) Uani 1 1 d . . .
C7 C 0.8060(4) 0.2595(4) 1.0697(7) 0.039(2) Uani 1 1 d . . .
H7A H 0.8024 0.2477 1.1304 0.046 Uiso 1 1 calc R . .
C6 C 0.8561(4) 0.3157(4) 1.0456(7) 0.040(2) Uani 1 1 d . . .
C5 C 0.8595(4) 0.3296(4) 0.9550(7) 0.041(2) Uani 1 1 d . . .
H5A H 0.8938 0.3655 0.9339 0.049 Uiso 1 1 calc R . .
C4 C 0.8142(4) 0.2924(4) 0.8937(7) 0.040(2) Uani 1 1 d . . .
C3 C 0.8222(5) 0.3214(4) 0.8019(7) 0.046(2) Uani 1 1 d . . .
H3A H 0.8105 0.3530 0.8068 0.056 Uiso 1 1 calc R . .
H3B H 0.8658 0.3423 0.7870 0.056 Uiso 1 1 calc R . .
C2 C 0.8116(4) 0.3171(4) 0.6449(7) 0.042(2) Uani 1 1 d . . .
H2A H 0.8215 0.3595 0.6592 0.051 Uiso 1 1 calc R . .
C1 C 0.7610(5) 0.2925(4) 0.5765(8) 0.050(3) Uani 1 1 d . . .
H1A H 0.7353 0.3111 0.5853 0.060 Uiso 1 1 calc R . .
H1B H 0.7783 0.3026 0.5157 0.060 Uiso 1 1 calc R . .
C29 C 0.9030(6) 0.3568(5) 1.1106(7) 0.053(3) Uani 1 1 d . . .
C30 C 0.8910(5) 0.3339(6) 1.2055(7) 0.058(3) Uani 1 1 d . . .
H30A H 0.8521 0.3289 1.2253 0.087 Uiso 1 1 calc R . .
H30B H 0.9235 0.3631 1.2441 0.087 Uiso 1 1 calc R . .
H30C H 0.8896 0.2948 1.2085 0.087 Uiso 1 1 calc R . .
C31 C 0.9643(5) 0.3651(7) 1.0852(9) 0.072(4) Uani 1 1 d . . .
H31A H 0.9627 0.3259 1.0880 0.108 Uiso 1 1 calc R . .
H31B H 0.9951 0.3935 1.1267 0.108 Uiso 1 1 calc R . .
H31C H 0.9746 0.3813 1.0245 0.108 Uiso 1 1 calc R . .
C32 C 0.9090(10) 0.4194(7) 1.1052(11) 0.103(7) Uani 1 1 d . . .
H32A H 0.8704 0.4164 1.1218 0.154 Uiso 1 1 calc R . .
H32B H 0.9197 0.4349 1.0443 0.154 Uiso 1 1 calc R . .
H32C H 0.9408 0.4470 1.1462 0.154 Uiso 1 1 calc R . .
C26 C 0.8703(5) 0.3206(5) 0.6095(8) 0.050(3) Uani 1 1 d . . .
H26A H 0.9001 0.3349 0.6597 0.060 Uiso 1 1 calc R . .
C27 C 0.8599(5) 0.2585(6) 0.5803(8) 0.057(3) Uani 1 1 d . . .
H27A H 0.8982 0.2627 0.5590 0.085 Uiso 1 1 calc R . .
H27B H 0.8299 0.2426 0.5323 0.085 Uiso 1 1 calc R . .
H27C H 0.8451 0.2305 0.6310 0.085 Uiso 1 1 calc R . .
C28 C 0.8973(6) 0.3664(7) 0.5367(9) 0.070(4) Uani 1 1 d . . .
H28A H 0.9344 0.3680 0.5150 0.105 Uiso 1 1 calc R . .
H28B H 0.9069 0.4063 0.5594 0.105 Uiso 1 1 calc R . .
H28C H 0.8681 0.3548 0.4876 0.105 Uiso 1 1 calc R . .
C24 C 0.6777(6) 0.1993(6) 0.5158(8) 0.061(3) Uani 1 1 d . . .
H24A H 0.6639 0.2279 0.4980 0.073 Uiso 1 1 calc R . .
H24B H 0.6422 0.1618 0.5382 0.073 Uiso 1 1 calc R . .
C25 C 0.7052(8) 0.1850(7) 0.4368(9) 0.084(5) Uani 1 1 d . . .
H25A H 0.6750 0.1669 0.3893 0.126 Uiso 1 1 calc R . .
H25B H 0.7183 0.1564 0.4549 0.126 Uiso 1 1 calc R . .
H25C H 0.7402 0.2224 0.4150 0.126 Uiso 1 1 calc R . .
C10 C 0.7305(5) 0.1184(4) 0.6986(8) 0.050(3) Uani 1 1 d . . .
H10A H 0.7557 0.1251 0.6450 0.059 Uiso 1 1 calc R . .
H10B H 0.7454 0.1051 0.7498 0.059 Uiso 1 1 calc R . .
C11 C 0.6644(5) 0.0809(5) 0.6827(9) 0.057(3) Uani 1 1 d . . .
C12 C 0.6232(5) 0.0654(5) 0.7542(8) 0.053(3) Uani 1 1 d . . .
H12A H 0.6383 0.0747 0.8134 0.063 Uiso 1 1 calc R . .
C13 C 0.5593(6) 0.0361(5) 0.7396(11) 0.069(4) Uani 1 1 d . . .
H13A H 0.5328 0.0296 0.7881 0.083 Uiso 1 1 calc R . .
C14 C 0.5365(5) 0.0177(5) 0.6573(10) 0.060(3) Uani 1 1 d . . .
H14A H 0.4940 -0.0026 0.6476 0.072 Uiso 1 1 calc R . .
C15 C 0.5768(7) 0.0290(6) 0.5850(9) 0.065(3) Uani 1 1 d . . .
H15A H 0.5609 0.0146 0.5273 0.079 Uiso 1 1 calc R . .
C16 C 0.6374(5) 0.0599(5) 0.5975(8) 0.051(3) Uani 1 1 d . . .
H16A H 0.6630 0.0679 0.5473 0.061 Uiso 1 1 calc R . .
C17 C 0.6219(5) 0.1946(5) 0.7326(10) 0.063(3) Uani 1 1 d . . .
H17A H 0.5937 0.1624 0.6915 0.075 Uiso 1 1 calc R . .
H17B H 0.6047 0.1833 0.7933 0.075 Uiso 1 1 calc R . .
C18 C 0.6244(4) 0.2517(4) 0.7078(7) 0.042(2) Uani 1 1 d D . .
C19 C 0.5976(6) 0.2618(7) 0.6333(11) 0.084(5) Uani 1 1 d D . .
H19A H 0.5754 0.2285 0.5943 0.101 Uiso 1 1 calc R . .
C20 C 0.6006(10) 0.3158(9) 0.6115(15) 0.122(8) Uani 1 1 d D . .
H20A H 0.5763 0.3169 0.5644 0.146 Uiso 1 1 calc R . .
C21 C 0.6370(10) 0.3660(8) 0.6556(13) 0.120(9) Uani 1 1 d D . .
H21A H 0.6426 0.4043 0.6383 0.144 Uiso 1 1 calc R . .
C22 C 0.6655(7) 0.3597(5) 0.7260(13) 0.093(6) Uani 1 1 d D . .
H22A H 0.6909 0.3948 0.7600 0.111 Uiso 1 1 calc R . .
C23 C 0.6607(5) 0.3071(5) 0.7516(9) 0.062(3) Uani 1 1 d D . .
H23A H 0.6830 0.3073 0.8023 0.074 Uiso 1 1 calc R . .
C33 C 0.7076(4) 0.1614(4) 1.0446(7) 0.041(2) Uani 1 1 d . . .
C34 C 0.7087(5) 0.1544(5) 1.1470(7) 0.046(2) Uani 1 1 d . . .
H34A H 0.7069 0.1882 1.1765 0.055 Uiso 1 1 calc R . .
H34B H 0.7471 0.1564 1.1645 0.055 Uiso 1 1 calc R . .
C41 C 0.6543(6) 0.0931(6) 1.1787(8) 0.058(3) Uani 1 1 d . . .
H41A H 0.6572 0.0900 1.2447 0.069 Uiso 1 1 calc R . .
C35 C 0.7063(5) 0.1047(4) 1.0027(7) 0.046(2) Uani 1 1 d . . .
H35A H 0.7039 0.1063 0.9370 0.056 Uiso 1 1 calc R . .
H35B H 0.7442 0.1048 1.0179 0.056 Uiso 1 1 calc R . .
C39 C 0.6528(6) 0.0479(5) 1.0369(9) 0.059(3) Uani 1 1 d . . .
H39A H 0.6532 0.0125 1.0086 0.071 Uiso 1 1 calc R . .
C36 C 0.6459(5) 0.1575(5) 1.0224(7) 0.050(3) Uani 1 1 d . . .
H36A H 0.6456 0.1931 1.0482 0.060 Uiso 1 1 calc R . .
H36B H 0.6420 0.1590 0.9570 0.060 Uiso 1 1 calc R . .
C37 C 0.5910(5) 0.0992(5) 1.0584(8) 0.050(3) Uani 1 1 d . . .
H37A H 0.5523 0.0983 1.0433 0.060 Uiso 1 1 calc R . .
C38 C 0.5934(5) 0.0448(5) 1.0129(9) 0.059(3) Uani 1 1 d . . .
H38A H 0.5589 0.0059 1.0336 0.071 Uiso 1 1 calc R . .
H38B H 0.5903 0.0471 0.9475 0.071 Uiso 1 1 calc R . .
C42 C 0.5962(6) 0.0939(5) 1.1575(8) 0.058(3) Uani 1 1 d . . .
H42A H 0.5607 0.0562 1.1794 0.069 Uiso 1 1 calc R . .
H42B H 0.5967 0.1286 1.1879 0.069 Uiso 1 1 calc R . .
C40 C 0.6557(5) 0.0421(5) 1.1371(8) 0.050(3) Uani 1 1 d . . .
H40A H 0.6208 0.0034 1.1577 0.060 Uiso 1 1 calc R . .
H40B H 0.6935 0.0424 1.1537 0.060 Uiso 1 1 calc R . .
C9A C 0.1463(5) 0.6039(4) 0.2516(6) 0.039(2) Uani 1 1 d . . .
C8A C 0.1371(4) 0.6138(4) 0.3433(6) 0.0352(19) Uani 1 1 d . . .
C7A C 0.1222(4) 0.5657(4) 0.4013(6) 0.039(2) Uani 1 1 d . . .
H7AA H 0.1162 0.5712 0.4623 0.046 Uiso 1 1 calc R . .
C6A C 0.1152(4) 0.5086(4) 0.3747(6) 0.0352(19) Uani 1 1 d . . .
C5A C 0.1256(4) 0.5035(4) 0.2848(7) 0.038(2) Uani 1 1 d . . .
H5AA H 0.1201 0.4659 0.2641 0.046 Uiso 1 1 calc R . .
C4A C 0.1432(5) 0.5498(5) 0.2244(7) 0.046(2) Uani 1 1 d . . .
C3A C 0.1598(7) 0.5397(6) 0.1319(7) 0.062(3) Uani 1 1 d . . .
H3AA H 0.2019 0.5474 0.1348 0.075 Uiso 1 1 calc R . .
H3AB H 0.1335 0.4961 0.1181 0.075 Uiso 1 1 calc R . .
C2A C 0.1625(4) 0.5458(4) -0.0245(6) 0.0349(19) Uani 1 1 d . . .
H2AA H 0.1892 0.5286 -0.0101 0.042 Uiso 1 1 calc R . .
C1A C 0.1954(4) 0.5950(4) -0.0940(6) 0.040(2) Uani 1 1 d . . .
H1AA H 0.2398 0.6144 -0.0854 0.048 Uiso 1 1 calc R . .
H1AB H 0.1854 0.5773 -0.1545 0.048 Uiso 1 1 calc R . .
C29A C 0.1010(5) 0.4562(5) 0.4396(8) 0.048(2) Uani 1 1 d . . .
C30A C 0.0831(7) 0.4712(6) 0.5342(8) 0.070(4) Uani 1 1 d . . .
H30D H 0.1182 0.5069 0.5597 0.104 Uiso 1 1 calc R . .
H30E H 0.0705 0.4365 0.5742 0.104 Uiso 1 1 calc R . .
H30F H 0.0496 0.4793 0.5268 0.104 Uiso 1 1 calc R . .
C31A C 0.1531(8) 0.4466(8) 0.4466(11) 0.094(5) Uani 1 1 d . . .
H31D H 0.1626 0.4370 0.3876 0.141 Uiso 1 1 calc R . .
H31E H 0.1432 0.4129 0.4873 0.141 Uiso 1 1 calc R . .
H31F H 0.1882 0.4835 0.4694 0.141 Uiso 1 1 calc R . .
C32A C 0.0457(6) 0.3988(5) 0.4033(10) 0.075(4) Uani 1 1 d . . .
H32D H 0.0557 0.3885 0.3452 0.112 Uiso 1 1 calc R . .
H32E H 0.0116 0.4061 0.3966 0.112 Uiso 1 1 calc R . .
H32F H 0.0345 0.3651 0.4448 0.112 Uiso 1 1 calc R . .
C26A C 0.1015(4) 0.4929(4) -0.0568(7) 0.041(2) Uani 1 1 d . . .
H26B H 0.0827 0.4660 -0.0039 0.049 Uiso 1 1 calc R . .
C27A C 0.1105(5) 0.4540(6) -0.1270(9) 0.060(3) Uani 1 1 d . . .
H27D H 0.0709 0.4209 -0.1461 0.090 Uiso 1 1 calc R . .
H27E H 0.1342 0.4371 -0.1011 0.090 Uiso 1 1 calc R . .
H27F H 0.1322 0.4793 -0.1784 0.090 Uiso 1 1 calc R . .
C28A C 0.0570(5) 0.5112(5) -0.0872(9) 0.058(3) Uani 1 1 d . . .
H28D H 0.0197 0.4753 -0.1069 0.087 Uiso 1 1 calc R . .
H28E H 0.0744 0.5399 -0.1368 0.087 Uiso 1 1 calc R . .
H28F H 0.0479 0.5305 -0.0379 0.087 Uiso 1 1 calc R . .
C24A C 0.1971(6) 0.6840(6) -0.1545(7) 0.058(3) Uani 1 1 d . . .
H24C H 0.2384 0.6936 -0.1723 0.069 Uiso 1 1 calc R . .
H24D H 0.1997 0.7218 -0.1318 0.069 Uiso 1 1 calc R . .
C25A C 0.1571(7) 0.6633(7) -0.2346(9) 0.075(4) Uani 1 1 d . . .
H25D H 0.1736 0.6952 -0.2800 0.112 Uiso 1 1 calc R . .
H25E H 0.1163 0.6547 -0.2179 0.112 Uiso 1 1 calc R . .
H25F H 0.1550 0.6265 -0.2584 0.112 Uiso 1 1 calc R . .
C10A C 0.0775(5) 0.6602(5) 0.0333(7) 0.049(3) Uani 1 1 d . . .
H10C H 0.0552 0.6363 -0.0197 0.058 Uiso 1 1 calc R . .
H10D H 0.0502 0.6494 0.0854 0.058 Uiso 1 1 calc R . .
C11A C 0.1134(5) 0.7253(5) 0.0168(7) 0.045(2) Uani 1 1 d . . .
C12A C 0.1501(5) 0.7637(5) 0.0837(7) 0.046(2) Uani 1 1 d . . .
H12B H 0.1488 0.7476 0.1412 0.055 Uiso 1 1 calc R . .
C13A C 0.1894(5) 0.8264(5) 0.0682(7) 0.050(3) Uani 1 1 d . . .
H13B H 0.2136 0.8522 0.1151 0.060 Uiso 1 1 calc R . .
C14A C 0.1920(5) 0.8493(6) -0.0152(8) 0.056(3) Uani 1 1 d . . .
H14B H 0.2191 0.8910 -0.0275 0.067 Uiso 1 1 calc R . .
C15A C 0.1554(6) 0.8117(5) -0.0803(7) 0.047(3) Uani 1 1 d . . .
H15B H 0.1552 0.8285 -0.1367 0.057 Uiso 1 1 calc R . .
C16A C 0.1184(5) 0.7502(5) -0.0677(7) 0.047(2) Uani 1 1 d . . .
H16B H 0.0963 0.7249 -0.1163 0.057 Uiso 1 1 calc R . .
C17A C 0.2615(6) 0.7371(6) 0.0653(10) 0.067(4) Uani 1 1 d . . .
H17C H 0.2633 0.7696 0.0271 0.081 Uiso 1 1 calc R . .
H17D H 0.2706 0.7530 0.1270 0.081 Uiso 1 1 calc R . .
C18A C 0.3109(4) 0.7245(4) 0.0358(7) 0.040(2) Uani 1 1 d . . .
C19A C 0.3505(6) 0.7507(8) -0.0407(11) 0.091(6) Uani 1 1 d . . .
H19B H 0.3505 0.7823 -0.0742 0.109 Uiso 1 1 calc R . .
C20A C 0.3890(8) 0.7280(9) -0.0638(13) 0.104(6) Uani 1 1 d DU . .
H20B H 0.4111 0.7417 -0.1178 0.124 Uiso 1 1 calc R . .
C21A C 0.3964(8) 0.6879(9) -0.0141(12) 0.091(5) Uani 1 1 d DU . .
H21B H 0.4257 0.6767 -0.0292 0.109 Uiso 1 1 calc R . .
C22A C 0.3613(7) 0.6651(6) 0.0557(13) 0.086(5) Uani 1 1 d . . .
H22B H 0.3645 0.6362 0.0916 0.103 Uiso 1 1 calc R . .
C23A C 0.3193(4) 0.6827(4) 0.0780(8) 0.049(3) Uani 1 1 d . . .
H23B H 0.2940 0.6632 0.1279 0.059 Uiso 1 1 calc R . .
C33A C 0.1421(4) 0.6729(4) 0.3779(6) 0.0340(19) Uani 1 1 d . . .
C34A C 0.1304(6) 0.6708(5) 0.4777(7) 0.054(3) Uani 1 1 d . . .
H34C H 0.0893 0.6367 0.4907 0.065 Uiso 1 1 calc R . .
H34D H 0.1599 0.6631 0.5095 0.065 Uiso 1 1 calc R . .
C41A C 0.1356(6) 0.7285(5) 0.5117(7) 0.054(3) Uani 1 1 d . . .
H41B H 0.1270 0.7250 0.5770 0.065 Uiso 1 1 calc R . .
C36A C 0.2073(4) 0.7265(4) 0.3599(6) 0.037(2) Uani 1 1 d . . .
H36C H 0.2374 0.7185 0.3893 0.045 Uiso 1 1 calc R . .
H36D H 0.2155 0.7305 0.2951 0.045 Uiso 1 1 calc R . .
C37A C 0.2133(4) 0.7857(4) 0.3962(7) 0.043(2) Uani 1 1 d . . .
H37B H 0.2554 0.8198 0.3851 0.052 Uiso 1 1 calc R . .
C35A C 0.0973(4) 0.6869(5) 0.3305(7) 0.041(2) Uani 1 1 d . . .
H35C H 0.0554 0.6537 0.3417 0.050 Uiso 1 1 calc R . .
H35D H 0.1046 0.6893 0.2655 0.050 Uiso 1 1 calc R . .
C39A C 0.1040(5) 0.7479(5) 0.3637(7) 0.050(3) Uani 1 1 d . . .
H39B H 0.0748 0.7565 0.3315 0.060 Uiso 1 1 calc R . .
C40A C 0.0909(5) 0.7423(5) 0.4620(8) 0.056(3) Uani 1 1 d . . .
H40C H 0.0489 0.7093 0.4728 0.068 Uiso 1 1 calc R . .
H40D H 0.0948 0.7805 0.4847 0.068 Uiso 1 1 calc R . .
C42A C 0.2001(5) 0.7814(5) 0.4937(7) 0.050(3) Uani 1 1 d . . .
H42C H 0.2036 0.8198 0.5149 0.059 Uiso 1 1 calc R . .
H42D H 0.2300 0.7748 0.5266 0.059 Uiso 1 1 calc R . .
C38A C 0.1681(5) 0.7984(5) 0.3474(8) 0.048(2) Uani 1 1 d . . .
H38C H 0.1726 0.8372 0.3686 0.058 Uiso 1 1 calc R . .
H38D H 0.1768 0.8021 0.2828 0.058 Uiso 1 1 calc R . .
C9B C 0.0813(4) 0.1931(4) 0.0044(7) 0.037(2) Uani 1 1 d . . .
C8B C 0.0739(4) 0.2027(4) -0.0854(6) 0.0346(19) Uani 1 1 d . . .
C7B C 0.1181(5) 0.2102(4) -0.1441(7) 0.042(2) Uani 1 1 d . . .
H7BA H 0.1145 0.2195 -0.2043 0.051 Uiso 1 1 calc R . .
C6B C 0.1685(4) 0.2048(4) -0.1204(6) 0.039(2) Uani 1 1 d . . .
C5B C 0.1737(4) 0.1958(4) -0.0322(7) 0.037(2) Uani 1 1 d . . .
H5BA H 0.2081 0.1932 -0.0140 0.044 Uiso 1 1 calc R . .
C4B C 0.1340(5) 0.1903(4) 0.0307(7) 0.041(2) Uani 1 1 d . . .
C3B C 0.1416(5) 0.1698(5) 0.1253(7) 0.045(2) Uani 1 1 d . . .
H3BA H 0.1292 0.1264 0.1217 0.054 Uiso 1 1 calc R . .
H3BB H 0.1853 0.1922 0.1400 0.054 Uiso 1 1 calc R . .
C2B C 0.1347(4) 0.1672(4) 0.2844(6) 0.0354(19) Uani 1 1 d . . .
H2BA H 0.1476 0.1369 0.2706 0.042 Uiso 1 1 calc R . .
C1B C 0.0813(5) 0.1365(5) 0.3504(7) 0.043(2) Uani 1 1 d . . .
H1BA H 0.0572 0.0925 0.3379 0.051 Uiso 1 1 calc R . .
H1BB H 0.0968 0.1420 0.4121 0.051 Uiso 1 1 calc R . .
C29B C 0.2165(4) 0.2114(4) -0.1878(7) 0.045(2) Uani 1 1 d . . .
C30B C 0.2033(5) 0.2223(5) -0.2839(8) 0.057(3) Uani 1 1 d . . .
H30G H 0.1647 0.1879 -0.3036 0.086 Uiso 1 1 calc R . .
H30H H 0.2360 0.2265 -0.3231 0.086 Uiso 1 1 calc R . .
H30I H 0.2009 0.2595 -0.2863 0.086 Uiso 1 1 calc R . .
C31B C 0.2227(9) 0.1559(7) -0.1853(12) 0.097(6) Uani 1 1 d . . .
H31G H 0.1838 0.1203 -0.2005 0.146 Uiso 1 1 calc R . .
H31H H 0.2349 0.1510 -0.1253 0.146 Uiso 1 1 calc R . .
H31I H 0.2535 0.1603 -0.2283 0.146 Uiso 1 1 calc R . .
C32B C 0.2784(5) 0.2675(7) -0.1646(8) 0.062(3) Uani 1 1 d . . .
H32G H 0.3088 0.2717 -0.2083 0.093 Uiso 1 1 calc R . .
H32H H 0.2909 0.2626 -0.1050 0.093 Uiso 1 1 calc R . .
H32I H 0.2745 0.3040 -0.1659 0.093 Uiso 1 1 calc R . .
C26B C 0.1907(4) 0.2241(5) 0.3187(7) 0.047(2) Uani 1 1 d . . .
H26C H 0.2199 0.2408 0.2680 0.057 Uiso 1 1 calc R . .
C27B C 0.2214(6) 0.2066(7) 0.3921(9) 0.069(4) Uani 1 1 d . . .
H27G H 0.2573 0.2431 0.4141 0.103 Uiso 1 1 calc R . .
H27H H 0.2335 0.1786 0.3677 0.103 Uiso 1 1 calc R . .
H27I H 0.1928 0.1870 0.4413 0.103 Uiso 1 1 calc R . .
C28B C 0.1771(6) 0.2742(6) 0.3474(8) 0.064(3) Uani 1 1 d . . .
H28G H 0.1581 0.2836 0.2979 0.095 Uiso 1 1 calc R . .
H28H H 0.2150 0.3106 0.3641 0.095 Uiso 1 1 calc R . .
H28I H 0.1495 0.2601 0.3986 0.095 Uiso 1 1 calc R . .
C24B C -0.0005(5) 0.1455(5) 0.4090(8) 0.055(3) Uani 1 1 d . . .
H24E H -0.0126 0.1041 0.4295 0.067 Uiso 1 1 calc R . .
H24F H -0.0369 0.1454 0.3857 0.067 Uiso 1 1 calc R . .
C25B C 0.0267(8) 0.1908(10) 0.4878(10) 0.099(6) Uani 1 1 d . . .
H25G H -0.0038 0.1791 0.5349 0.149 Uiso 1 1 calc R . .
H25H H 0.0388 0.2318 0.4670 0.149 Uiso 1 1 calc R . .
H25I H 0.0622 0.1900 0.5113 0.149 Uiso 1 1 calc R . .
C10B C 0.0383(6) 0.2735(5) 0.2295(8) 0.052(3) Uani 1 1 d . . .
H10E H 0.0618 0.2928 0.2842 0.063 Uiso 1 1 calc R . .
H10F H 0.0522 0.3023 0.1791 0.063 Uiso 1 1 calc R . .
C11B C -0.0287(5) 0.2403(4) 0.2429(7) 0.043(2) Uani 1 1 d . . .
C12B C -0.0678(6) 0.2064(5) 0.1743(7) 0.049(3) Uani 1 1 d . . .
H12C H -0.0521 0.2076 0.1165 0.058 Uiso 1 1 calc R . .
C13B C -0.1302(6) 0.1704(6) 0.1899(8) 0.058(3) Uani 1 1 d . . .
H13C H -0.1566 0.1488 0.1420 0.070 Uiso 1 1 calc R . .
C14B C -0.1535(6) 0.1659(6) 0.2733(8) 0.058(3) Uani 1 1 d . . .
H14C H -0.1952 0.1393 0.2858 0.070 Uiso 1 1 calc R . .
C15B C -0.1122(5) 0.2031(5) 0.3410(8) 0.052(3) Uani 1 1 d . . .
H15C H -0.1276 0.2025 0.3989 0.063 Uiso 1 1 calc R . .
C16B C -0.0542(6) 0.2379(4) 0.3266(7) 0.049(3) Uani 1 1 d . . .
H16C H -0.0288 0.2622 0.3738 0.059 Uiso 1 1 calc R . .
C17B C -0.0561(5) 0.0859(5) 0.1948(8) 0.046(2) Uani 1 1 d . . .
H17E H -0.0848 0.0854 0.2398 0.055 Uiso 1 1 calc R . .
H17F H -0.0757 0.0792 0.1357 0.055 Uiso 1 1 calc R . .
C18B C -0.0443(4) 0.0352(4) 0.2138(7) 0.042(2) Uani 1 1 d . . .
C19B C -0.0739(8) -0.0054(10) 0.2834(12) 0.109(7) Uani 1 1 d . . .
H19C H -0.1039 -0.0029 0.3178 0.130 Uiso 1 1 calc R . .
C20B C -0.0584(14) -0.0504(8) 0.3018(13) 0.139(10) Uani 1 1 d . . .
H20C H -0.0760 -0.0760 0.3521 0.167 Uiso 1 1 calc R . .
C21B C -0.0186(9) -0.0584(10) 0.2490(15) 0.102(7) Uani 1 1 d . . .
H21C H -0.0112 -0.0909 0.2596 0.123 Uiso 1 1 calc R . .
C22B C 0.0080(6) -0.0211(6) 0.1859(14) 0.077(5) Uani 1 1 d . . .
H22C H 0.0369 -0.0250 0.1511 0.092 Uiso 1 1 calc R . .
C23B C -0.0038(5) 0.0250(5) 0.1662(10) 0.063(3) Uani 1 1 d . . .
H23C H 0.0170 0.0509 0.1175 0.075 Uiso 1 1 calc R . .
C33B C 0.0180(4) 0.2052(4) -0.1183(6) 0.038(2) Uani 1 1 d . . .
C35B C 0.0159(5) 0.2589(4) -0.0789(7) 0.048(3) Uani 1 1 d . . .
H35E H 0.0521 0.2969 -0.0985 0.058 Uiso 1 1 calc R . .
H35F H 0.0169 0.2570 -0.0131 0.058 Uiso 1 1 calc R . .
C39B C -0.0416(7) 0.2594(6) -0.1081(8) 0.063(4) Uani 1 1 d . . .
H39C H -0.0432 0.2937 -0.0783 0.076 Uiso 1 1 calc R . .
C34B C 0.0194(5) 0.2128(5) -0.2211(7) 0.046(2) Uani 1 1 d . . .
H34E H 0.0555 0.2516 -0.2382 0.055 Uiso 1 1 calc R . .
H34F H 0.0223 0.1794 -0.2500 0.055 Uiso 1 1 calc R . .
C41B C -0.0384(5) 0.2123(5) -0.2536(7) 0.048(2) Uani 1 1 d . . .
H41C H -0.0364 0.2172 -0.3198 0.057 Uiso 1 1 calc R . .
C36B C -0.0417(4) 0.1449(4) -0.0944(7) 0.042(2) Uani 1 1 d . . .
H36E H -0.0403 0.1101 -0.1212 0.050 Uiso 1 1 calc R . .
H36F H -0.0445 0.1393 -0.0290 0.050 Uiso 1 1 calc R . .
C37B C -0.0963(5) 0.1460(6) -0.1276(8) 0.053(3) Uani 1 1 d . . .
H37C H -0.1338 0.1078 -0.1100 0.064 Uiso 1 1 calc R . .
C38B C -0.0966(5) 0.2012(6) -0.0852(8) 0.052(3) Uani 1 1 d . . .
H38E H -0.1329 0.2024 -0.1059 0.062 Uiso 1 1 calc R . .
H38F H -0.0994 0.1963 -0.0197 0.062 Uiso 1 1 calc R . .
C40B C -0.0414(6) 0.2668(6) -0.2101(7) 0.058(3) Uani 1 1 d . . .
H40E H -0.0059 0.3057 -0.2285 0.069 Uiso 1 1 calc R . .
H40F H -0.0786 0.2667 -0.2293 0.069 Uiso 1 1 calc R . .
C42B C -0.0947(5) 0.1537(5) -0.2296(8) 0.054(3) Uani 1 1 d . . .
H42E H -0.0940 0.1192 -0.2590 0.065 Uiso 1 1 calc R . .
H42F H -0.1312 0.1545 -0.2499 0.065 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 1.950(7) . ?
Zr1 N1 2.053(8) . ?
Zr1 O2 2.255(7) . ?
Zr1 C17 2.298(12) . ?
Zr1 C10 2.301(9) . ?
Zr1 C11 2.667(11) . ?
Zr1A O1A 1.954(7) . ?
Zr1A N1A 2.051(8) . ?
Zr1A C17A 2.253(13) . ?
Zr1A O2A 2.280(6) . ?
Zr1A C10A 2.317(10) . ?
Zr1A C11A 2.729(9) . ?
Zr1B O1B 1.938(7) . ?
Zr1B N1B 2.054(8) . ?
Zr1B O2B 2.270(7) . ?
Zr1B C17B 2.309(10) . ?
Zr1B C10B 2.336(10) . ?
Zr1B C11B 2.721(9) . ?
N1 C2 1.452(12) . ?
N1 C3 1.480(12) . ?
N1A C2A 1.449(11) . ?
N1A C3A 1.455(13) . ?
N1B C3B 1.451(13) . ?
N1B C2B 1.503(11) . ?
O1 C9 1.390(11) . ?
O2 C1 1.457(11) . ?
O2 C24 1.495(13) . ?
O1A C9A 1.330(12) . ?
O2A C24A 1.453(12) . ?
O2A C1A 1.455(11) . ?
O1B C9B 1.347(12) . ?
O2B C24B 1.429(12) . ?
O2B C1B 1.430(12) . ?
C9 C4 1.346(12) . ?
C9 C8 1.422(13) . ?
C8 C7 1.382(14) . ?
C8 C33 1.527(13) . ?
C7 C6 1.407(14) . ?
C7 H7A 0.9500 . ?
C6 C5 1.396(14) . ?
C6 C29 1.492(14) . ?
C5 C4 1.409(14) . ?
C5 H5A 0.9500 . ?
C4 C3 1.529(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.517(15) . ?
C2 C26 1.548(14) . ?
C2 H2A 1.0000 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C29 C30 1.512(16) . ?
C29 C31 1.515(18) . ?
C29 C32 1.525(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 C28 1.493(15) . ?
C26 C27 1.531(16) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 C25 1.51(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 C11 1.482(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.414(16) . ?
C11 C16 1.425(17) . ?
C12 C13 1.428(17) . ?
C12 H12A 0.9500 . ?
C13 C14 1.35(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.420(19) . ?
C14 H14A 0.9500 . ?
C15 C16 1.350(18) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.471(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.400(13) . ?
C18 C23 1.405(12) . ?
C19 C20 1.378(15) . ?
C19 H19A 0.9500 . ?
C20 C21 1.322(17) . ?
C20 H20A 0.9500 . ?
C21 C22 1.337(17) . ?
C21 H21A 0.9500 . ?
C22 C23 1.337(14) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C33 C34 1.549(14) . ?
C33 C36 1.560(15) . ?
C33 C35 1.562(13) . ?
C34 C41 1.556(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C41 C40 1.459(16) . ?
C41 C42 1.524(17) . ?
C41 H41A 1.0000 . ?
C35 C39 1.498(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C39 C40 1.518(17) . ?
C39 C38 1.520(17) . ?
C39 H39A 1.0000 . ?
C36 C37 1.540(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.505(17) . ?
C37 C38 1.575(16) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C9A C4A 1.400(13) . ?
C9A C8A 1.440(13) . ?
C8A C7A 1.391(13) . ?
C8A C33A 1.536(13) . ?
C7A C6A 1.432(13) . ?
C7A H7AA 0.9500 . ?
C6A C5A 1.395(13) . ?
C6A C29A 1.544(14) . ?
C5A C4A 1.374(14) . ?
C5A H5AA 0.9500 . ?
C4A C3A 1.511(14) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C2A C1A 1.520(13) . ?
C2A C26A 1.540(13) . ?
C2A H2AA 1.0000 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C29A C31A 1.468(19) . ?
C29A C32A 1.537(15) . ?
C29A C30A 1.595(17) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C26A C28A 1.497(15) . ?
C26A C27A 1.541(14) . ?
C26A H26B 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C24A C25A 1.492(19) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C10A C11A 1.461(16) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.387(15) . ?
C11A C16A 1.395(15) . ?
C12A C13A 1.416(16) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.370(16) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.360(17) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.380(16) . ?
C15A H15B 0.9500 . ?
C16A H16B 0.9500 . ?
C17A C18A 1.512(15) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C23A 1.347(14) . ?
C18A C19A 1.452(17) . ?
C19A C20A 1.41(2) . ?
C19A H19B 0.9500 . ?
C20A C21A 1.352(16) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.31(2) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.391(18) . ?
C22A H22B 0.9500 . ?
C23A H23B 0.9500 . ?
C33A C34A 1.523(14) . ?
C33A C35A 1.533(11) . ?
C33A C36A 1.558(13) . ?
C34A C41A 1.498(14) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C41A C42A 1.541(16) . ?
C41A C40A 1.541(17) . ?
C41A H41B 1.0000 . ?
C36A C37A 1.536(13) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C42A 1.495(15) . ?
C37A C38A 1.528(13) . ?
C37A H37B 1.0000 . ?
C35A C39A 1.556(13) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C39A C40A 1.503(16) . ?
C39A C38A 1.511(16) . ?
C39A H39B 1.0000 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C9B C8B 1.400(14) . ?
C9B C4B 1.432(13) . ?
C8B C7B 1.365(14) . ?
C8B C33B 1.540(13) . ?
C7B C6B 1.403(14) . ?
C7B H7BA 0.9500 . ?
C6B C5B 1.363(14) . ?
C6B C29B 1.532(13) . ?
C5B C4B 1.341(14) . ?
C5B H5BA 0.9500 . ?
C4B C3B 1.559(15) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C2B C26B 1.529(13) . ?
C2B C1B 1.543(13) . ?
C2B H2BA 1.0000 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C29B C31B 1.498(16) . ?
C29B C30B 1.538(16) . ?
C29B C32B 1.548(15) . ?
C30B H30G 0.9800 . ?
C30B H30H 0.9800 . ?
C30B H30I 0.9800 . ?
C31B H31G 0.9800 . ?
C31B H31H 0.9800 . ?
C31B H31I 0.9800 . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
C26B C28B 1.540(17) . ?
C26B C27B 1.541(16) . ?
C26B H26C 1.0000 . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C24B C25B 1.55(2) . ?
C24B H24E 0.9900 . ?
C24B H24F 0.9900 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C10B C11B 1.492(16) . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
C11B C12B 1.392(16) . ?
C11B C16B 1.402(14) . ?
C12B C13B 1.401(17) . ?
C12B H12C 0.9500 . ?
C13B C14B 1.366(17) . ?
C13B H13C 0.9500 . ?
C14B C15B 1.428(18) . ?
C14B H14C 0.9500 . ?
C15B C16B 1.306(16) . ?
C15B H15C 0.9500 . ?
C16B H16C 0.9500 . ?
C17B C18B 1.493(13) . ?
C17B H17E 0.9900 . ?
C17B H17F 0.9900 . ?
C18B C23B 1.384(15) . ?
C18B C19B 1.398(18) . ?
C19B C20B 1.41(3) . ?
C19B H19C 0.9500 . ?
C20B C21B 1.38(3) . ?
C20B H20C 0.9500 . ?
C21B C22B 1.27(3) . ?
C21B H21C 0.9500 . ?
C22B C23B 1.380(18) . ?
C22B H22C 0.9500 . ?
C23B H23C 0.9500 . ?
C33B C35B 1.516(13) . ?
C33B C34B 1.554(13) . ?
C33B C36B 1.569(13) . ?
C35B C39B 1.534(15) . ?
C35B H35E 0.9900 . ?
C35B H35F 0.9900 . ?
C39B C38B 1.485(19) . ?
C39B C40B 1.543(15) . ?
C39B H39C 1.0000 . ?
C34B C41B 1.544(15) . ?
C34B H34E 0.9900 . ?
C34B H34F 0.9900 . ?
C41B C42B 1.509(16) . ?
C41B C40B 1.570(14) . ?
C41B H41C 1.0000 . ?
C36B C37B 1.493(14) . ?
C36B H36E 0.9900 . ?
C36B H36F 0.9900 . ?
C37B C42B 1.541(16) . ?
C37B C38B 1.547(16) . ?
C37B H37C 1.0000 . ?
C38B H38E 0.9900 . ?
C38B H38F 0.9900 . ?
C40B H40E 0.9900 . ?
C40B H40F 0.9900 . ?
C42B H42E 0.9900 . ?
C42B H42F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr1 N1 86.5(3) . . ?
O1 Zr1 O2 159.7(3) . . ?
N1 Zr1 O2 73.5(3) . . ?
O1 Zr1 C17 96.6(4) . . ?
N1 Zr1 C17 115.2(4) . . ?
O2 Zr1 C17 88.9(4) . . ?
O1 Zr1 C10 99.1(4) . . ?
N1 Zr1 C10 115.1(4) . . ?
O2 Zr1 C10 92.8(4) . . ?
C17 Zr1 C10 127.8(4) . . ?
O1 Zr1 C11 107.3(3) . . ?
N1 Zr1 C11 146.2(4) . . ?
O2 Zr1 C11 91.7(3) . . ?
C17 Zr1 C11 94.2(4) . . ?
C10 Zr1 C11 33.7(4) . . ?
O1A Zr1A N1A 86.2(3) . . ?
O1A Zr1A C17A 95.6(5) . . ?
N1A Zr1A C17A 116.3(4) . . ?
O1A Zr1A O2A 158.6(3) . . ?
N1A Zr1A O2A 72.7(3) . . ?
C17A Zr1A O2A 91.3(4) . . ?
O1A Zr1A C10A 99.4(4) . . ?
N1A Zr1A C10A 114.3(4) . . ?
C17A Zr1A C10A 127.9(4) . . ?
O2A Zr1A C10A 92.2(3) . . ?
O1A Zr1A C11A 107.4(3) . . ?
N1A Zr1A C11A 144.3(3) . . ?
C17A Zr1A C11A 95.5(4) . . ?
O2A Zr1A C11A 92.0(3) . . ?
C10A Zr1A C11A 32.4(4) . . ?
O1B Zr1B N1B 85.9(3) . . ?
O1B Zr1B O2B 159.4(3) . . ?
N1B Zr1B O2B 73.8(3) . . ?
O1B Zr1B C17B 96.9(4) . . ?
N1B Zr1B C17B 113.8(3) . . ?
O2B Zr1B C17B 88.3(3) . . ?
O1B Zr1B C10B 100.0(4) . . ?
N1B Zr1B C10B 116.5(4) . . ?
O2B Zr1B C10B 92.4(4) . . ?
C17B Zr1B C10B 127.7(4) . . ?
O1B Zr1B C11B 107.1(3) . . ?
N1B Zr1B C11B 147.5(3) . . ?
O2B Zr1B C11B 92.2(3) . . ?
C17B Zr1B C11B 94.5(3) . . ?
C10B Zr1B C11B 33.2(4) . . ?
C2 N1 C3 107.8(7) . . ?
C2 N1 Zr1 123.8(6) . . ?
C3 N1 Zr1 127.7(6) . . ?
C2A N1A C3A 108.2(7) . . ?
C2A N1A Zr1A 124.4(6) . . ?
C3A N1A Zr1A 125.4(6) . . ?
C3B N1B C2B 108.2(7) . . ?
C3B N1B Zr1B 127.7(6) . . ?
C2B N1B Zr1B 122.7(6) . . ?
C9 O1 Zr1 138.0(6) . . ?
C1 O2 C24 111.2(8) . . ?
C1 O2 Zr1 113.2(6) . . ?
C24 O2 Zr1 125.8(6) . . ?
C9A O1A Zr1A 140.0(6) . . ?
C24A O2A C1A 113.0(7) . . ?
C24A O2A Zr1A 125.3(6) . . ?
C1A O2A Zr1A 112.8(5) . . ?
C9B O1B Zr1B 141.5(6) . . ?
C24B O2B C1B 112.4(8) . . ?
C24B O2B Zr1B 125.1(7) . . ?
C1B O2B Zr1B 113.0(5) . . ?
C4 C9 O1 119.3(9) . . ?
C4 C9 C8 121.3(9) . . ?
O1 C9 C8 119.3(8) . . ?
C7 C8 C9 116.9(9) . . ?
C7 C8 C33 120.8(9) . . ?
C9 C8 C33 122.3(9) . . ?
C8 C7 C6 124.7(9) . . ?
C8 C7 H7A 117.7 . . ?
C6 C7 H7A 117.7 . . ?
C5 C6 C7 114.7(9) . . ?
C5 C6 C29 122.2(9) . . ?
C7 C6 C29 123.1(10) . . ?
C6 C5 C4 122.7(9) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C9 C4 C5 119.4(10) . . ?
C9 C4 C3 127.0(9) . . ?
C5 C4 C3 113.5(8) . . ?
N1 C3 C4 118.2(7) . . ?
N1 C3 H3A 107.8 . . ?
C4 C3 H3A 107.8 . . ?
N1 C3 H3B 107.8 . . ?
C4 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
N1 C2 C1 108.3(8) . . ?
N1 C2 C26 113.8(9) . . ?
C1 C2 C26 112.8(9) . . ?
N1 C2 H2A 107.2 . . ?
C1 C2 H2A 107.2 . . ?
C26 C2 H2A 107.2 . . ?
O2 C1 C2 108.7(8) . . ?
O2 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O2 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C6 C29 C30 114.1(10) . . ?
C6 C29 C31 110.0(9) . . ?
C30 C29 C31 106.6(10) . . ?
C6 C29 C32 109.0(10) . . ?
C30 C29 C32 110.4(11) . . ?
C31 C29 C32 106.4(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C26 C27 111.8(11) . . ?
C28 C26 C2 110.5(9) . . ?
C27 C26 C2 112.2(9) . . ?
C28 C26 H26A 107.4 . . ?
C27 C26 H26A 107.4 . . ?
C2 C26 H26A 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 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 . . ?
O2 C24 C25 108.4(10) . . ?
O2 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
O2 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C10 Zr1 86.8(6) . . ?
C11 C10 H10A 114.2 . . ?
Zr1 C10 H10A 114.2 . . ?
C11 C10 H10B 114.2 . . ?
Zr1 C10 H10B 114.2 . . ?
H10A C10 H10B 111.3 . . ?
C12 C11 C16 115.1(11) . . ?
C12 C11 C10 120.2(11) . . ?
C16 C11 C10 124.6(11) . . ?
C12 C11 Zr1 88.5(7) . . ?
C16 C11 Zr1 121.8(8) . . ?
C10 C11 Zr1 59.5(5) . . ?
C11 C12 C13 121.5(12) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 120.2(13) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 119.3(11) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C16 C15 C14 120.8(12) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C11 122.7(12) . . ?
C15 C16 H16A 118.6 . . ?
C11 C16 H16A 118.6 . . ?
C18 C17 Zr1 115.4(7) . . ?
C18 C17 H17A 108.4 . . ?
Zr1 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
Zr1 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C23 109.0(10) . . ?
C19 C18 C17 126.8(11) . . ?
C23 C18 C17 123.8(11) . . ?
C20 C19 C18 125.7(15) . . ?
C20 C19 H19A 117.1 . . ?
C18 C19 H19A 117.1 . . ?
C21 C20 C19 120.6(17) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 116.1(16) . . ?
C20 C21 H21A 121.9 . . ?
C22 C21 H21A 121.9 . . ?
C23 C22 C21 124.3(15) . . ?
C23 C22 H22A 117.9 . . ?
C21 C22 H22A 117.9 . . ?
C22 C23 C18 123.8(13) . . ?
C22 C23 H23A 118.1 . . ?
C18 C23 H23A 118.1 . . ?
C8 C33 C34 112.3(9) . . ?
C8 C33 C36 112.2(8) . . ?
C34 C33 C36 106.3(8) . . ?
C8 C33 C35 111.7(8) . . ?
C34 C33 C35 106.6(8) . . ?
C36 C33 C35 107.4(9) . . ?
C33 C34 C41 111.2(9) . . ?
C33 C34 H34A 109.4 . . ?
C41 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C41 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C40 C41 C42 112.3(11) . . ?
C40 C41 C34 110.8(9) . . ?
C42 C41 C34 107.8(9) . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
C34 C41 H41A 108.6 . . ?
C39 C35 C33 110.1(9) . . ?
C39 C35 H35A 109.6 . . ?
C33 C35 H35A 109.6 . . ?
C39 C35 H35B 109.6 . . ?
C33 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C39 C40 111.6(10) . . ?
C35 C39 C38 111.7(9) . . ?
C40 C39 C38 109.0(10) . . ?
C35 C39 H39A 108.1 . . ?
C40 C39 H39A 108.1 . . ?
C38 C39 H39A 108.1 . . ?
C37 C36 C33 112.8(8) . . ?
C37 C36 H36A 109.0 . . ?
C33 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C33 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C42 C37 C36 110.8(10) . . ?
C42 C37 C38 107.8(9) . . ?
C36 C37 C38 106.2(8) . . ?
C42 C37 H37A 110.6 . . ?
C36 C37 H37A 110.6 . . ?
C38 C37 H37A 110.6 . . ?
C39 C38 C37 109.1(10) . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C37 C42 C41 109.7(9) . . ?
C37 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C37 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C41 C40 C39 108.4(9) . . ?
C41 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O1A C9A C4A 118.9(9) . . ?
O1A C9A C8A 120.0(8) . . ?
C4A C9A C8A 121.1(9) . . ?
C7A C8A C9A 116.2(9) . . ?
C7A C8A C33A 120.2(8) . . ?
C9A C8A C33A 123.6(8) . . ?
C8A C7A C6A 124.1(9) . . ?
C8A C7A H7AA 118.0 . . ?
C6A C7A H7AA 118.0 . . ?
C5A C6A C7A 115.6(9) . . ?
C5A C6A C29A 120.3(8) . . ?
C7A C6A C29A 124.1(9) . . ?
C4A C5A C6A 123.7(9) . . ?
C4A C5A H5AA 118.2 . . ?
C6A C5A H5AA 118.2 . . ?
C5A C4A C9A 119.1(9) . . ?
C5A C4A C3A 117.3(9) . . ?
C9A C4A C3A 123.6(10) . . ?
N1A C3A C4A 120.8(8) . . ?
N1A C3A H3AA 107.1 . . ?
C4A C3A H3AA 107.1 . . ?
N1A C3A H3AB 107.1 . . ?
C4A C3A H3AB 107.1 . . ?
H3AA C3A H3AB 106.8 . . ?
N1A C2A C1A 108.7(7) . . ?
N1A C2A C26A 112.6(7) . . ?
C1A C2A C26A 113.9(8) . . ?
N1A C2A H2AA 107.1 . . ?
C1A C2A H2AA 107.1 . . ?
C26A C2A H2AA 107.1 . . ?
O2A C1A C2A 107.7(7) . . ?
O2A C1A H1AA 110.2 . . ?
C2A C1A H1AA 110.2 . . ?
O2A C1A H1AB 110.2 . . ?
C2A C1A H1AB 110.2 . . ?
H1AA C1A H1AB 108.5 . . ?
C31A C29A C32A 110.0(12) . . ?
C31A C29A C6A 110.4(9) . . ?
C32A C29A C6A 107.8(10) . . ?
C31A C29A C30A 111.5(11) . . ?
C32A C29A C30A 108.0(9) . . ?
C6A C29A C30A 109.0(9) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C28A C26A C2A 114.4(8) . . ?
C28A C26A C27A 111.8(9) . . ?
C2A C26A C27A 111.7(8) . . ?
C28A C26A H26B 106.1 . . ?
C2A C26A H26B 106.1 . . ?
C27A C26A H26B 106.1 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
O2A C24A C25A 113.3(10) . . ?
O2A C24A H24C 108.9 . . ?
C25A C24A H24C 108.9 . . ?
O2A C24A H24D 108.9 . . ?
C25A C24A H24D 108.9 . . ?
H24C C24A H24D 107.7 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C11A C10A Zr1A 89.5(6) . . ?
C11A C10A H10C 113.7 . . ?
Zr1A C10A H10C 113.7 . . ?
C11A C10A H10D 113.7 . . ?
Zr1A C10A H10D 113.7 . . ?
H10C C10A H10D 111.0 . . ?
C12A C11A C16A 117.5(10) . . ?
C12A C11A C10A 119.8(9) . . ?
C16A C11A C10A 122.2(10) . . ?
C12A C11A Zr1A 83.8(6) . . ?
C16A C11A Zr1A 123.3(6) . . ?
C10A C11A Zr1A 58.1(5) . . ?
C11A C12A C13A 121.6(10) . . ?
C11A C12A H12B 119.2 . . ?
C13A C12A H12B 119.2 . . ?
C14A C13A C12A 119.2(11) . . ?
C14A C13A H13B 120.4 . . ?
C12A C13A H13B 120.4 . . ?
C15A C14A C13A 119.1(11) . . ?
C15A C14A H14B 120.5 . . ?
C13A C14A H14B 120.5 . . ?
C14A C15A C16A 122.7(10) . . ?
C14A C15A H15B 118.6 . . ?
C16A C15A H15B 118.7 . . ?
C15A C16A C11A 119.7(10) . . ?
C15A C16A H16B 120.1 . . ?
C11A C16A H16B 120.1 . . ?
C18A C17A Zr1A 116.6(7) . . ?
C18A C17A H17C 108.1 . . ?
Zr1A C17A H17C 108.1 . . ?
C18A C17A H17D 108.1 . . ?
Zr1A C17A H17D 108.1 . . ?
H17C C17A H17D 107.3 . . ?
C23A C18A C19A 112.7(11) . . ?
C23A C18A C17A 120.5(11) . . ?
C19A C18A C17A 126.7(11) . . ?
C20A C19A C18A 118.3(13) . . ?
C20A C19A H19B 120.8 . . ?
C18A C19A H19B 120.8 . . ?
C21A C20A C19A 124.3(17) . . ?
C21A C20A H20B 117.8 . . ?
C19A C20A H20B 117.8 . . ?
C22A C21A C20A 116.9(16) . . ?
C22A C21A H21B 121.6 . . ?
C20A C21A H21B 121.6 . . ?
C21A C22A C23A 121.1(16) . . ?
C21A C22A H22B 119.5 . . ?
C23A C22A H22B 119.5 . . ?
C18A C23A C22A 126.4(13) . . ?
C18A C23A H23B 116.8 . . ?
C22A C23A H23B 116.8 . . ?
C34A C33A C35A 108.0(8) . . ?
C34A C33A C8A 112.3(8) . . ?
C35A C33A C8A 111.4(7) . . ?
C34A C33A C36A 107.7(8) . . ?
C35A C33A C36A 107.9(8) . . ?
C8A C33A C36A 109.4(7) . . ?
C41A C34A C33A 112.4(9) . . ?
C41A C34A H34C 109.1 . . ?
C33A C34A H34C 109.1 . . ?
C41A C34A H34D 109.1 . . ?
C33A C34A H34D 109.1 . . ?
H34C C34A H34D 107.9 . . ?
C34A C41A C42A 109.3(9) . . ?
C34A C41A C40A 110.3(9) . . ?
C42A C41A C40A 107.6(10) . . ?
C34A C41A H41B 109.9 . . ?
C42A C41A H41B 109.9 . . ?
C40A C41A H41B 109.9 . . ?
C37A C36A C33A 109.8(7) . . ?
C37A C36A H36C 109.7 . . ?
C33A C36A H36C 109.7 . . ?
C37A C36A H36D 109.7 . . ?
C33A C36A H36D 109.7 . . ?
H36C C36A H36D 108.2 . . ?
C42A C37A C38A 108.6(9) . . ?
C42A C37A C36A 111.5(9) . . ?
C38A C37A C36A 108.7(7) . . ?
C42A C37A H37B 109.3 . . ?
C38A C37A H37B 109.3 . . ?
C36A C37A H37B 109.3 . . ?
C33A C35A C39A 111.1(8) . . ?
C33A C35A H35C 109.4 . . ?
C39A C35A H35C 109.4 . . ?
C33A C35A H35D 109.4 . . ?
C39A C35A H35D 109.4 . . ?
H35C C35A H35D 108.0 . . ?
C40A C39A C38A 109.5(9) . . ?
C40A C39A C35A 108.2(9) . . ?
C38A C39A C35A 109.3(8) . . ?
C40A C39A H39B 110.0 . . ?
C38A C39A H39B 110.0 . . ?
C35A C39A H39B 110.0 . . ?
C39A C40A C41A 110.1(8) . . ?
C39A C40A H40C 109.7 . . ?
C41A C40A H40C 109.7 . . ?
C39A C40A H40D 109.6 . . ?
C41A C40A H40D 109.7 . . ?
H40C C40A H40D 108.2 . . ?
C37A C42A C41A 109.7(8) . . ?
C37A C42A H42C 109.7 . . ?
C41A C42A H42C 109.7 . . ?
C37A C42A H42D 109.7 . . ?
C41A C42A H42D 109.7 . . ?
H42C C42A H42D 108.2 . . ?
C39A C38A C37A 110.5(9) . . ?
C39A C38A H38C 109.5 . . ?
C37A C38A H38C 109.5 . . ?
C39A C38A H38D 109.5 . . ?
C37A C38A H38D 109.5 . . ?
H38C C38A H38D 108.1 . . ?
O1B C9B C8B 122.9(8) . . ?
O1B C9B C4B 118.0(9) . . ?
C8B C9B C4B 119.1(9) . . ?
C7B C8B C9B 118.2(9) . . ?
C7B C8B C33B 120.1(9) . . ?
C9B C8B C33B 121.6(8) . . ?
C8B C7B C6B 123.6(9) . . ?
C8B C7B H7BA 118.2 . . ?
C6B C7B H7BA 118.2 . . ?
C5B C6B C7B 115.8(8) . . ?
C5B C6B C29B 121.4(9) . . ?
C7B C6B C29B 122.8(9) . . ?
C4B C5B C6B 124.8(9) . . ?
C4B C5B H5BA 117.6 . . ?
C6B C5B H5BA 117.6 . . ?
C5B C4B C9B 118.5(10) . . ?
C5B C4B C3B 117.6(9) . . ?
C9B C4B C3B 123.0(9) . . ?
N1B C3B C4B 119.1(8) . . ?
N1B C3B H3BA 107.6 . . ?
C4B C3B H3BA 107.6 . . ?
N1B C3B H3BB 107.6 . . ?
C4B C3B H3BB 107.6 . . ?
H3BA C3B H3BB 107.0 . . ?
N1B C2B C26B 113.7(8) . . ?
N1B C2B C1B 106.6(7) . . ?
C26B C2B C1B 115.6(8) . . ?
N1B C2B H2BA 106.8 . . ?
C26B C2B H2BA 106.8 . . ?
C1B C2B H2BA 106.8 . . ?
O2B C1B C2B 108.4(7) . . ?
O2B C1B H1BA 110.0 . . ?
C2B C1B H1BA 110.0 . . ?
O2B C1B H1BB 110.0 . . ?
C2B C1B H1BB 110.0 . . ?
H1BA C1B H1BB 108.4 . . ?
C31B C29B C6B 109.6(9) . . ?
C31B C29B C30B 109.3(11) . . ?
C6B C29B C30B 113.9(9) . . ?
C31B C29B C32B 109.1(11) . . ?
C6B C29B C32B 109.9(8) . . ?
C30B C29B C32B 104.9(9) . . ?
C29B C30B H30G 109.5 . . ?
C29B C30B H30H 109.5 . . ?
H30G C30B H30H 109.5 . . ?
C29B C30B H30I 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
C29B C31B H31G 109.5 . . ?
C29B C31B H31H 109.5 . . ?
H31G C31B H31H 109.5 . . ?
C29B C31B H31I 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
C29B C32B H32G 109.5 . . ?
C29B C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C29B C32B H32I 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C2B C26B C28B 113.0(9) . . ?
C2B C26B C27B 109.5(9) . . ?
C28B C26B C27B 113.3(10) . . ?
C2B C26B H26C 106.9 . . ?
C28B C26B H26C 106.9 . . ?
C27B C26B H26C 106.9 . . ?
C26B C27B H27G 109.5 . . ?
C26B C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?
C26B C27B H27I 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C26B C28B H28G 109.5 . . ?
C26B C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C26B C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
O2B C24B C25B 108.8(10) . . ?
O2B C24B H24E 109.9 . . ?
C25B C24B H24E 109.9 . . ?
O2B C24B H24F 109.9 . . ?
C25B C24B H24F 109.9 . . ?
H24E C24B H24F 108.3 . . ?
C24B C25B H25G 109.5 . . ?
C24B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C24B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C11B C10B Zr1B 87.7(6) . . ?
C11B C10B H10E 114.0 . . ?
Zr1B C10B H10E 114.0 . . ?
C11B C10B H10F 114.0 . . ?
Zr1B C10B H10F 114.0 . . ?
H10E C10B H10F 111.2 . . ?
C12B C11B C16B 117.7(10) . . ?
C12B C11B C10B 120.8(10) . . ?
C16B C11B C10B 121.2(10) . . ?
C12B C11B Zr1B 83.4(6) . . ?
C16B C11B Zr1B 125.6(7) . . ?
C10B C11B Zr1B 59.1(5) . . ?
C11B C12B C13B 120.5(10) . . ?
C11B C12B H12C 119.7 . . ?
C13B C12B H12C 119.8 . . ?
C14B C13B C12B 120.7(12) . . ?
C14B C13B H13C 119.7 . . ?
C12B C13B H13C 119.7 . . ?
C13B C14B C15B 116.9(11) . . ?
C13B C14B H14C 121.5 . . ?
C15B C14B H14C 121.5 . . ?
C16B C15B C14B 122.7(11) . . ?
C16B C15B H15C 118.6 . . ?
C14B C15B H15C 118.6 . . ?
C15B C16B C11B 121.3(11) . . ?
C15B C16B H16C 119.3 . . ?
C11B C16B H16C 119.3 . . ?
C18B C17B Zr1B 113.4(7) . . ?
C18B C17B H17E 108.9 . . ?
Zr1B C17B H17E 108.9 . . ?
C18B C17B H17F 108.9 . . ?
Zr1B C17B H17F 108.9 . . ?
H17E C17B H17F 107.7 . . ?
C23B C18B C19B 115.0(12) . . ?
C23B C18B C17B 123.8(11) . . ?
C19B C18B C17B 121.2(11) . . ?
C18B C19B C20B 118.8(15) . . ?
C18B C19B H19C 120.6 . . ?
C20B C19B H19C 120.6 . . ?
C21B C20B C19B 122.1(18) . . ?
C21B C20B H20C 119.0 . . ?
C19B C20B H20C 119.0 . . ?
C22B C21B C20B 118.3(18) . . ?
C22B C21B H21C 120.9 . . ?
C20B C21B H21C 120.9 . . ?
C21B C22B C23B 122.3(17) . . ?
C21B C22B H22C 118.9 . . ?
C23B C22B H22C 118.8 . . ?
C22B C23B C18B 123.3(15) . . ?
C22B C23B H23C 118.3 . . ?
C18B C23B H23C 118.3 . . ?
C35B C33B C8B 111.3(8) . . ?
C35B C33B C34B 106.4(8) . . ?
C8B C33B C34B 111.1(8) . . ?
C35B C33B C36B 110.0(8) . . ?
C8B C33B C36B 110.4(7) . . ?
C34B C33B C36B 107.5(8) . . ?
C33B C35B C39B 111.1(9) . . ?
C33B C35B H35E 109.4 . . ?
C39B C35B H35E 109.4 . . ?
C33B C35B H35F 109.4 . . ?
C39B C35B H35F 109.4 . . ?
H35E C35B H35F 108.0 . . ?
C38B C39B C35B 110.7(9) . . ?
C38B C39B C40B 107.2(11) . . ?
C35B C39B C40B 109.9(10) . . ?
C38B C39B H39C 109.7 . . ?
C35B C39B H39C 109.7 . . ?
C40B C39B H39C 109.7 . . ?
C41B C34B C33B 110.6(9) . . ?
C41B C34B H34E 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C41B C34B H34F 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34E C34B H34F 108.1 . . ?
C42B C41B C34B 111.2(9) . . ?
C42B C41B C40B 109.5(10) . . ?
C34B C41B C40B 109.1(9) . . ?
C42B C41B H41C 109.0 . . ?
C34B C41B H41C 109.0 . . ?
C40B C41B H41C 109.0 . . ?
C37B C36B C33B 111.1(8) . . ?
C37B C36B H36E 109.4 . . ?
C33B C36B H36E 109.4 . . ?
C37B C36B H36F 109.4 . . ?
C33B C36B H36F 109.4 . . ?
H36E C36B H36F 108.0 . . ?
C36B C37B C42B 111.5(9) . . ?
C36B C37B C38B 108.0(9) . . ?
C42B C37B C38B 107.8(9) . . ?
C36B C37B H37C 109.8 . . ?
C42B C37B H37C 109.8 . . ?
C38B C37B H37C 109.8 . . ?
C39B C38B C37B 112.4(9) . . ?
C39B C38B H38E 109.1 . . ?
C37B C38B H38E 109.1 . . ?
C39B C38B H38F 109.1 . . ?
C37B C38B H38F 109.1 . . ?
H38E C38B H38F 107.9 . . ?
C39B C40B C41B 107.7(8) . . ?
C39B C40B H40E 110.2 . . ?
C41B C40B H40E 110.2 . . ?
C39B C40B H40F 110.2 . . ?
C41B C40B H40F 110.2 . . ?
H40E C40B H40F 108.5 . . ?
C41B C42B C37B 108.4(9) . . ?
C41B C42B H42E 110.0 . . ?
C37B C42B H42E 110.0 . . ?
C41B C42B H42F 110.0 . . ?
C37B C42B H42F 110.0 . . ?
H42E C42B H42F 108.4 . . ?

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
O1 Zr1 N1 C2 -176.7(8) . . . . ?
O2 Zr1 N1 C2 -0.3(7) . . . . ?
C17 Zr1 N1 C2 -81.0(9) . . . . ?
C10 Zr1 N1 C2 84.9(8) . . . . ?
C11 Zr1 N1 C2 66.9(10) . . . . ?
O1 Zr1 N1 C3 -7.3(8) . . . . ?
O2 Zr1 N1 C3 169.0(9) . . . . ?
C17 Zr1 N1 C3 88.4(9) . . . . ?
C10 Zr1 N1 C3 -105.8(9) . . . . ?
C11 Zr1 N1 C3 -123.7(9) . . . . ?
O1A Zr1A N1A C2A -174.3(7) . . . . ?
C17A Zr1A N1A C2A -80.0(8) . . . . ?
O2A Zr1A N1A C2A 2.6(6) . . . . ?
C10A Zr1A N1A C2A 87.1(7) . . . . ?
C11A Zr1A N1A C2A 70.8(9) . . . . ?
O1A Zr1A N1A C3A -12.3(9) . . . . ?
C17A Zr1A N1A C3A 82.0(10) . . . . ?
O2A Zr1A N1A C3A 164.7(10) . . . . ?
C10A Zr1A N1A C3A -110.9(10) . . . . ?
C11A Zr1A N1A C3A -127.2(9) . . . . ?
O1B Zr1B N1B C3B -12.0(8) . . . . ?
O2B Zr1B N1B C3B 164.4(8) . . . . ?
C17B Zr1B N1B C3B 83.7(8) . . . . ?
C10B Zr1B N1B C3B -111.1(8) . . . . ?
C11B Zr1B N1B C3B -127.9(8) . . . . ?
O1B Zr1B N1B C2B -176.9(7) . . . . ?
O2B Zr1B N1B C2B -0.4(6) . . . . ?
C17B Zr1B N1B C2B -81.1(7) . . . . ?
C10B Zr1B N1B C2B 84.0(7) . . . . ?
C11B Zr1B N1B C2B 67.2(9) . . . . ?
N1 Zr1 O1 C9 -8.1(9) . . . . ?
O2 Zr1 O1 C9 -18.1(15) . . . . ?
C17 Zr1 O1 C9 -123.1(9) . . . . ?
C10 Zr1 O1 C9 106.8(9) . . . . ?
C11 Zr1 O1 C9 140.5(9) . . . . ?
O1 Zr1 O2 C1 -10.7(12) . . . . ?
N1 Zr1 O2 C1 -21.1(6) . . . . ?
C17 Zr1 O2 C1 95.6(7) . . . . ?
C10 Zr1 O2 C1 -136.6(7) . . . . ?
C11 Zr1 O2 C1 -170.3(7) . . . . ?
O1 Zr1 O2 C24 -153.3(9) . . . . ?
N1 Zr1 O2 C24 -163.7(8) . . . . ?
C17 Zr1 O2 C24 -47.0(8) . . . . ?
C10 Zr1 O2 C24 80.9(8) . . . . ?
C11 Zr1 O2 C24 47.2(8) . . . . ?
N1A Zr1A O1A C9A -6.2(11) . . . . ?
C17A Zr1A O1A C9A -122.3(11) . . . . ?
O2A Zr1A O1A C9A -14.2(17) . . . . ?
C10A Zr1A O1A C9A 107.8(11) . . . . ?
C11A Zr1A O1A C9A 140.1(11) . . . . ?
O1A Zr1A O2A C24A -160.4(9) . . . . ?
N1A Zr1A O2A C24A -168.8(8) . . . . ?
C17A Zr1A O2A C24A -51.6(8) . . . . ?
C10A Zr1A O2A C24A 76.4(8) . . . . ?
C11A Zr1A O2A C24A 44.0(8) . . . . ?
O1A Zr1A O2A C1A -15.8(11) . . . . ?
N1A Zr1A O2A C1A -24.1(6) . . . . ?
C17A Zr1A O2A C1A 93.1(6) . . . . ?
C10A Zr1A O2A C1A -138.9(6) . . . . ?
C11A Zr1A O2A C1A -171.3(6) . . . . ?
N1B Zr1B O1B C9B -2.6(10) . . . . ?
O2B Zr1B O1B C9B -12.3(16) . . . . ?
C17B Zr1B O1B C9B -116.1(10) . . . . ?
C10B Zr1B O1B C9B 113.6(10) . . . . ?
C11B Zr1B O1B C9B 147.1(10) . . . . ?
O1B Zr1B O2B C24B -157.1(9) . . . . ?
N1B Zr1B O2B C24B -167.3(8) . . . . ?
C17B Zr1B O2B C24B -51.9(8) . . . . ?
C10B Zr1B O2B C24B 75.8(8) . . . . ?
C11B Zr1B O2B C24B 42.5(8) . . . . ?
O1B Zr1B O2B C1B -13.5(11) . . . . ?
N1B Zr1B O2B C1B -23.7(6) . . . . ?
C17B Zr1B O2B C1B 91.7(6) . . . . ?
C10B Zr1B O2B C1B -140.6(7) . . . . ?
C11B Zr1B O2B C1B -173.9(6) . . . . ?
Zr1 O1 C9 C4 9.2(15) . . . . ?
Zr1 O1 C9 C8 -173.1(7) . . . . ?
C4 C9 C8 C7 -2.6(14) . . . . ?
O1 C9 C8 C7 179.8(8) . . . . ?
C4 C9 C8 C33 175.8(9) . . . . ?
O1 C9 C8 C33 -1.8(13) . . . . ?
C9 C8 C7 C6 0.8(13) . . . . ?
C33 C8 C7 C6 -177.6(8) . . . . ?
C8 C7 C6 C5 -1.7(13) . . . . ?
C8 C7 C6 C29 179.9(9) . . . . ?
C7 C6 C5 C4 4.3(13) . . . . ?
C29 C6 C5 C4 -177.3(9) . . . . ?
O1 C9 C4 C5 -177.2(8) . . . . ?
C8 C9 C4 C5 5.1(15) . . . . ?
O1 C9 C4 C3 6.7(16) . . . . ?
C8 C9 C4 C3 -171.0(9) . . . . ?
C6 C5 C4 C9 -6.2(15) . . . . ?
C6 C5 C4 C3 170.4(9) . . . . ?
C2 N1 C3 C4 -169.7(9) . . . . ?
Zr1 N1 C3 C4 19.6(14) . . . . ?
C9 C4 C3 N1 -20.1(16) . . . . ?
C5 C4 C3 N1 163.6(9) . . . . ?
C3 N1 C2 C1 -151.1(9) . . . . ?
Zr1 N1 C2 C1 20.1(11) . . . . ?
C3 N1 C2 C26 82.6(11) . . . . ?
Zr1 N1 C2 C26 -106.2(9) . . . . ?
C24 O2 C1 C2 -174.6(9) . . . . ?
Zr1 O2 C1 C2 37.3(10) . . . . ?
N1 C2 C1 O2 -35.7(11) . . . . ?
C26 C2 C1 O2 91.2(10) . . . . ?
C5 C6 C29 C30 179.7(9) . . . . ?
C7 C6 C29 C30 -2.0(14) . . . . ?
C5 C6 C29 C31 -60.5(13) . . . . ?
C7 C6 C29 C31 117.8(11) . . . . ?
C5 C6 C29 C32 55.8(15) . . . . ?
C7 C6 C29 C32 -125.9(13) . . . . ?
N1 C2 C26 C28 -169.7(10) . . . . ?
C1 C2 C26 C28 66.4(13) . . . . ?
N1 C2 C26 C27 64.9(12) . . . . ?
C1 C2 C26 C27 -59.0(12) . . . . ?
C1 O2 C24 C25 88.2(11) . . . . ?
Zr1 O2 C24 C25 -128.6(9) . . . . ?
O1 Zr1 C10 C11 107.6(7) . . . . ?
N1 Zr1 C10 C11 -162.0(6) . . . . ?
O2 Zr1 C10 C11 -89.0(7) . . . . ?
C17 Zr1 C10 C11 1.8(10) . . . . ?
Zr1 C10 C11 C12 -67.8(11) . . . . ?
Zr1 C10 C11 C16 109.7(11) . . . . ?
O1 Zr1 C11 C12 46.5(8) . . . . ?
N1 Zr1 C11 C12 157.1(7) . . . . ?
O2 Zr1 C11 C12 -140.8(8) . . . . ?
C17 Zr1 C11 C12 -51.7(8) . . . . ?
C10 Zr1 C11 C12 126.8(11) . . . . ?
O1 Zr1 C11 C16 165.5(9) . . . . ?
N1 Zr1 C11 C16 -84.0(12) . . . . ?
O2 Zr1 C11 C16 -21.8(10) . . . . ?
C17 Zr1 C11 C16 67.2(10) . . . . ?
C10 Zr1 C11 C16 -114.2(13) . . . . ?
O1 Zr1 C11 C10 -80.3(8) . . . . ?
N1 Zr1 C11 C10 30.2(10) . . . . ?
O2 Zr1 C11 C10 92.4(7) . . . . ?
C17 Zr1 C11 C10 -178.6(8) . . . . ?
C16 C11 C12 C13 -6.0(16) . . . . ?
C10 C11 C12 C13 171.7(10) . . . . ?
Zr1 C11 C12 C13 118.8(10) . . . . ?
C11 C12 C13 C14 5.9(18) . . . . ?
C12 C13 C14 C15 -1.4(17) . . . . ?
C13 C14 C15 C16 -2.6(17) . . . . ?
C14 C15 C16 C11 2.4(17) . . . . ?
C12 C11 C16 C15 1.9(16) . . . . ?
C10 C11 C16 C15 -175.7(10) . . . . ?
Zr1 C11 C16 C15 -103.0(12) . . . . ?
O1 Zr1 C17 C18 104.3(10) . . . . ?
N1 Zr1 C17 C18 15.1(11) . . . . ?
O2 Zr1 C17 C18 -56.0(10) . . . . ?
C10 Zr1 C17 C18 -148.7(8) . . . . ?
C11 Zr1 C17 C18 -147.7(10) . . . . ?
Zr1 C17 C18 C19 115.1(13) . . . . ?
Zr1 C17 C18 C23 -57.4(14) . . . . ?
C23 C18 C19 C20 -7(2) . . . . ?
C17 C18 C19 C20 179.9(16) . . . . ?
C18 C19 C20 C21 9(3) . . . . ?
C19 C20 C21 C22 -6(3) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C21 C22 C23 C18 0(2) . . . . ?
C19 C18 C23 C22 2.5(17) . . . . ?
C17 C18 C23 C22 176.2(11) . . . . ?
C7 C8 C33 C34 2.4(12) . . . . ?
C9 C8 C33 C34 -175.9(8) . . . . ?
C7 C8 C33 C36 122.1(10) . . . . ?
C9 C8 C33 C36 -56.3(12) . . . . ?
C7 C8 C33 C35 -117.3(10) . . . . ?
C9 C8 C33 C35 64.4(12) . . . . ?
C8 C33 C34 C41 -178.2(8) . . . . ?
C36 C33 C34 C41 58.8(11) . . . . ?
C35 C33 C34 C41 -55.6(11) . . . . ?
C33 C34 C41 C40 59.6(12) . . . . ?
C33 C34 C41 C42 -63.7(12) . . . . ?
C8 C33 C35 C39 179.9(9) . . . . ?
C34 C33 C35 C39 57.0(11) . . . . ?
C36 C33 C35 C39 -56.6(11) . . . . ?
C33 C35 C39 C40 -61.4(12) . . . . ?
C33 C35 C39 C38 60.9(13) . . . . ?
C8 C33 C36 C37 -178.0(9) . . . . ?
C34 C33 C36 C37 -54.9(12) . . . . ?
C35 C33 C36 C37 58.9(11) . . . . ?
C33 C36 C37 C42 56.6(12) . . . . ?
C33 C36 C37 C38 -60.2(12) . . . . ?
C35 C39 C38 C37 -62.4(13) . . . . ?
C40 C39 C38 C37 61.5(11) . . . . ?
C42 C37 C38 C39 -59.3(11) . . . . ?
C36 C37 C38 C39 59.6(12) . . . . ?
C36 C37 C42 C41 -59.0(12) . . . . ?
C38 C37 C42 C41 56.9(12) . . . . ?
C40 C41 C42 C37 -60.5(12) . . . . ?
C34 C41 C42 C37 61.9(12) . . . . ?
C42 C41 C40 C39 61.2(12) . . . . ?
C34 C41 C40 C39 -59.4(12) . . . . ?
C35 C39 C40 C41 62.0(12) . . . . ?
C38 C39 C40 C41 -61.9(12) . . . . ?
Zr1A O1A C9A C4A 8.7(17) . . . . ?
Zr1A O1A C9A C8A -171.4(7) . . . . ?
O1A C9A C8A C7A 177.1(9) . . . . ?
C4A C9A C8A C7A -3.0(13) . . . . ?
O1A C9A C8A C33A -2.1(13) . . . . ?
C4A C9A C8A C33A 177.8(9) . . . . ?
C9A C8A C7A C6A -0.6(13) . . . . ?
C33A C8A C7A C6A 178.6(8) . . . . ?
C8A C7A C6A C5A 1.2(13) . . . . ?
C8A C7A C6A C29A 177.6(8) . . . . ?
C7A C6A C5A C4A 1.9(13) . . . . ?
C29A C6A C5A C4A -174.6(9) . . . . ?
C6A C5A C4A C9A -5.5(15) . . . . ?
C6A C5A C4A C3A 172.9(10) . . . . ?
O1A C9A C4A C5A -174.1(9) . . . . ?
C8A C9A C4A C5A 6.0(15) . . . . ?
O1A C9A C4A C3A 7.6(16) . . . . ?
C8A C9A C4A C3A -172.3(10) . . . . ?
C2A N1A C3A C4A -168.2(11) . . . . ?
Zr1A N1A C3A C4A 27.3(17) . . . . ?
C5A C4A C3A N1A 156.5(11) . . . . ?
C9A C4A C3A N1A -25.2(19) . . . . ?
C3A N1A C2A C1A -146.8(9) . . . . ?
Zr1A N1A C2A C1A 17.8(10) . . . . ?
C3A N1A C2A C26A 85.9(10) . . . . ?
Zr1A N1A C2A C26A -109.4(8) . . . . ?
C24A O2A C1A C2A -171.2(8) . . . . ?
Zr1A O2A C1A C2A 39.7(8) . . . . ?
N1A C2A C1A O2A -36.1(10) . . . . ?
C26A C2A C1A O2A 90.4(9) . . . . ?
C5A C6A C29A C31A 64.3(14) . . . . ?
C7A C6A C29A C31A -112.0(13) . . . . ?
C5A C6A C29A C32A -55.9(12) . . . . ?
C7A C6A C29A C32A 127.8(10) . . . . ?
C5A C6A C29A C30A -172.9(9) . . . . ?
C7A C6A C29A C30A 10.9(13) . . . . ?
N1A C2A C26A C28A 66.4(11) . . . . ?
C1A C2A C26A C28A -58.0(11) . . . . ?
N1A C2A C26A C27A -165.4(9) . . . . ?
C1A C2A C26A C27A 70.2(11) . . . . ?
C1A O2A C24A C25A 84.6(12) . . . . ?
Zr1A O2A C24A C25A -130.8(9) . . . . ?
O1A Zr1A C10A C11A 107.8(6) . . . . ?
N1A Zr1A C10A C11A -162.2(6) . . . . ?
C17A Zr1A C10A C11A 3.1(9) . . . . ?
O2A Zr1A C10A C11A -90.2(6) . . . . ?
Zr1A C10A C11A C12A -59.8(9) . . . . ?
Zr1A C10A C11A C16A 111.9(8) . . . . ?
O1A Zr1A C11A C12A 51.1(7) . . . . ?
N1A Zr1A C11A C12A 159.5(6) . . . . ?
C17A Zr1A C11A C12A -46.6(7) . . . . ?
O2A Zr1A C11A C12A -138.0(6) . . . . ?
C10A Zr1A C11A C12A 131.0(10) . . . . ?
O1A Zr1A C11A C16A 170.1(9) . . . . ?
N1A Zr1A C11A C16A -81.5(11) . . . . ?
C17A Zr1A C11A C16A 72.4(10) . . . . ?
O2A Zr1A C11A C16A -19.0(9) . . . . ?
C10A Zr1A C11A C16A -110.0(12) . . . . ?
O1A Zr1A C11A C10A -79.9(7) . . . . ?
N1A Zr1A C11A C10A 28.5(9) . . . . ?
C17A Zr1A C11A C10A -177.6(7) . . . . ?
O2A Zr1A C11A C10A 91.0(6) . . . . ?
C16A C11A C12A C13A 2.6(14) . . . . ?
C10A C11A C12A C13A 174.7(9) . . . . ?
Zr1A C11A C12A C13A 127.1(9) . . . . ?
C11A C12A C13A C14A -1.3(15) . . . . ?
C12A C13A C14A C15A 2.1(15) . . . . ?
C13A C14A C15A C16A -4.6(16) . . . . ?
C14A C15A C16A C11A 6.0(16) . . . . ?
C12A C11A C16A C15A -4.8(14) . . . . ?
C10A C11A C16A C15A -176.7(9) . . . . ?
Zr1A C11A C16A C15A -106.2(10) . . . . ?
O1A Zr1A C17A C18A 106.1(10) . . . . ?
N1A Zr1A C17A C18A 17.6(12) . . . . ?
O2A Zr1A C17A C18A -53.7(10) . . . . ?
C10A Zr1A C17A C18A -147.4(8) . . . . ?
C11A Zr1A C17A C18A -145.8(10) . . . . ?
Zr1A C17A C18A C23A -59.1(13) . . . . ?
Zr1A C17A C18A C19A 116.4(13) . . . . ?
C23A C18A C19A C20A 3(2) . . . . ?
C17A C18A C19A C20A -172.5(14) . . . . ?
C18A C19A C20A C21A -7(3) . . . . ?
C19A C20A C21A C22A 6(3) . . . . ?
C20A C21A C22A C23A -1(2) . . . . ?
C19A C18A C23A C22A 1.3(16) . . . . ?
C17A C18A C23A C22A 177.4(10) . . . . ?
C21A C22A C23A C18A -3(2) . . . . ?
C7A C8A C33A C34A 1.1(12) . . . . ?
C9A C8A C33A C34A -179.7(9) . . . . ?
C7A C8A C33A C35A -120.2(9) . . . . ?
C9A C8A C33A C35A 59.0(11) . . . . ?
C7A C8A C33A C36A 120.6(9) . . . . ?
C9A C8A C33A C36A -60.2(10) . . . . ?
C35A C33A C34A C41A -57.0(12) . . . . ?
C8A C33A C34A C41A 179.7(9) . . . . ?
C36A C33A C34A C41A 59.3(12) . . . . ?
C33A C34A C41A C42A -60.3(12) . . . . ?
C33A C34A C41A C40A 57.8(13) . . . . ?
C34A C33A C36A C37A -56.5(10) . . . . ?
C35A C33A C36A C37A 60.0(9) . . . . ?
C8A C33A C36A C37A -178.7(7) . . . . ?
C33A C36A C37A C42A 58.3(10) . . . . ?
C33A C36A C37A C38A -61.4(11) . . . . ?
C34A C33A C35A C39A 58.0(11) . . . . ?
C8A C33A C35A C39A -178.3(8) . . . . ?
C36A C33A C35A C39A -58.2(11) . . . . ?
C33A C35A C39A C40A -60.6(11) . . . . ?
C33A C35A C39A C38A 58.5(12) . . . . ?
C38A C39A C40A C41A -59.5(11) . . . . ?
C35A C39A C40A C41A 59.5(11) . . . . ?
C34A C41A C40A C39A -59.0(13) . . . . ?
C42A C41A C40A C39A 60.1(11) . . . . ?
C38A C37A C42A C41A 61.5(11) . . . . ?
C36A C37A C42A C41A -58.3(11) . . . . ?
C34A C41A C42A C37A 58.2(12) . . . . ?
C40A C41A C42A C37A -61.5(11) . . . . ?
C40A C39A C38A C37A 59.2(10) . . . . ?
C35A C39A C38A C37A -59.1(11) . . . . ?
C42A C37A C38A C39A -60.2(10) . . . . ?
C36A C37A C38A C39A 61.3(11) . . . . ?
Zr1B O1B C9B C8B -175.6(7) . . . . ?
Zr1B O1B C9B C4B 1.9(14) . . . . ?
O1B C9B C8B C7B 176.3(8) . . . . ?
C4B C9B C8B C7B -1.1(12) . . . . ?
O1B C9B C8B C33B -3.4(13) . . . . ?
C4B C9B C8B C33B 179.1(8) . . . . ?
C9B C8B C7B C6B 4.3(13) . . . . ?
C33B C8B C7B C6B -176.0(8) . . . . ?
C8B C7B C6B C5B -4.6(13) . . . . ?
C8B C7B C6B C29B 178.0(8) . . . . ?
C7B C6B C5B C4B 1.8(13) . . . . ?
C29B C6B C5B C4B 179.2(8) . . . . ?
C6B C5B C4B C9B 1.1(13) . . . . ?
C6B C5B C4B C3B 170.3(9) . . . . ?
O1B C9B C4B C5B -179.0(8) . . . . ?
C8B C9B C4B C5B -1.4(13) . . . . ?
O1B C9B C4B C3B 12.4(13) . . . . ?
C8B C9B C4B C3B -170.0(8) . . . . ?
C2B N1B C3B C4B -167.6(8) . . . . ?
Zr1B N1B C3B C4B 25.7(13) . . . . ?
C5B C4B C3B N1B 165.5(9) . . . . ?
C9B C4B C3B N1B -25.8(14) . . . . ?
C3B N1B C2B C26B 85.8(10) . . . . ?
Zr1B N1B C2B C26B -106.8(8) . . . . ?
C3B N1B C2B C1B -145.7(8) . . . . ?
Zr1B N1B C2B C1B 21.7(10) . . . . ?
C24B O2B C1B C2B -170.0(8) . . . . ?
Zr1B O2B C1B C2B 41.7(9) . . . . ?
N1B C2B C1B O2B -39.5(10) . . . . ?
C26B C2B C1B O2B 87.9(10) . . . . ?
C5B C6B C29B C31B 58.2(14) . . . . ?
C7B C6B C29B C31B -124.5(13) . . . . ?
C5B C6B C29B C30B -179.1(8) . . . . ?
C7B C6B C29B C30B -1.8(13) . . . . ?
C5B C6B C29B C32B -61.7(12) . . . . ?
C7B C6B C29B C32B 115.6(11) . . . . ?
N1B C2B C26B C28B 65.4(11) . . . . ?
C1B C2B C26B C28B -58.4(11) . . . . ?
N1B C2B C26B C27B -167.3(9) . . . . ?
C1B C2B C26B C27B 69.0(12) . . . . ?
C1B O2B C24B C25B 90.0(12) . . . . ?
Zr1B O2B C24B C25B -126.2(10) . . . . ?
O1B Zr1B C10B C11B 106.1(6) . . . . ?
N1B Zr1B C10B C11B -163.5(6) . . . . ?
O2B Zr1B C10B C11B -90.4(6) . . . . ?
C17B Zr1B C10B C11B -0.8(9) . . . . ?
Zr1B C10B C11B C12B -59.0(9) . . . . ?
Zr1B C10B C11B C16B 115.5(8) . . . . ?
O1B Zr1B C11B C12B 50.2(7) . . . . ?
N1B Zr1B C11B C12B 160.4(6) . . . . ?
O2B Zr1B C11B C12B -136.9(6) . . . . ?
C17B Zr1B C11B C12B -48.4(7) . . . . ?
C10B Zr1B C11B C12B 132.2(10) . . . . ?
O1B Zr1B C11B C16B 169.7(9) . . . . ?
N1B Zr1B C11B C16B -80.2(11) . . . . ?
O2B Zr1B C11B C16B -17.4(10) . . . . ?
C17B Zr1B C11B C16B 71.0(10) . . . . ?
C10B Zr1B C11B C16B -108.3(12) . . . . ?
O1B Zr1B C11B C10B -82.0(7) . . . . ?
N1B Zr1B C11B C10B 28.2(9) . . . . ?
O2B Zr1B C11B C10B 90.9(7) . . . . ?
C17B Zr1B C11B C10B 179.4(7) . . . . ?
C16B C11B C12B C13B -1.3(14) . . . . ?
C10B C11B C12B C13B 173.4(9) . . . . ?
Zr1B C11B C12B C13B 125.7(9) . . . . ?
C11B C12B C13B C14B -2.8(15) . . . . ?
C12B C13B C14B C15B 4.9(16) . . . . ?
C13B C14B C15B C16B -3.3(17) . . . . ?
C14B C15B C16B C11B -0.8(17) . . . . ?
C12B C11B C16B C15B 3.0(15) . . . . ?
C10B C11B C16B C15B -171.7(10) . . . . ?
Zr1B C11B C16B C15B -99.4(12) . . . . ?
O1B Zr1B C17B C18B 99.4(8) . . . . ?
N1B Zr1B C17B C18B 10.8(9) . . . . ?
O2B Zr1B C17B C18B -60.7(8) . . . . ?
C10B Zr1B C17B C18B -152.4(7) . . . . ?
C11B Zr1B C17B C18B -152.8(8) . . . . ?
Zr1B C17B C18B C23B -55.2(13) . . . . ?
Zr1B C17B C18B C19B 124.1(13) . . . . ?
C23B C18B C19B C20B 3(3) . . . . ?
C17B C18B C19B C20B -176.3(17) . . . . ?
C18B C19B C20B C21B -5(3) . . . . ?
C19B C20B C21B C22B 5(3) . . . . ?
C20B C21B C22B C23B -3(3) . . . . ?
C21B C22B C23B C18B 1(2) . . . . ?
C19B C18B C23B C22B -1.1(19) . . . . ?
C17B C18B C23B C22B 178.2(11) . . . . ?
C7B C8B C33B C35B -115.1(9) . . . . ?
C9B C8B C33B C35B 64.7(11) . . . . ?
C7B C8B C33B C34B 3.3(11) . . . . ?
C9B C8B C33B C34B -176.9(8) . . . . ?
C7B C8B C33B C36B 122.5(9) . . . . ?
C9B C8B C33B C36B -57.7(11) . . . . ?
C8B C33B C35B C39B -177.1(9) . . . . ?
C34B C33B C35B C39B 61.7(12) . . . . ?
C36B C33B C35B C39B -54.5(12) . . . . ?
C33B C35B C39B C38B 55.2(13) . . . . ?
C33B C35B C39B C40B -63.0(13) . . . . ?
C35B C33B C34B C41B -61.3(10) . . . . ?
C8B C33B C34B C41B 177.4(8) . . . . ?
C36B C33B C34B C41B 56.5(10) . . . . ?
C33B C34B C41B C42B -59.7(11) . . . . ?
C33B C34B C41B C40B 61.2(11) . . . . ?
C35B C33B C36B C37B 58.1(11) . . . . ?
C8B C33B C36B C37B -178.8(9) . . . . ?
C34B C33B C36B C37B -57.4(11) . . . . ?
C33B C36B C37B C42B 59.9(12) . . . . ?
C33B C36B C37B C38B -58.4(11) . . . . ?
C35B C39B C38B C37B -57.6(12) . . . . ?
C40B C39B C38B C37B 62.2(11) . . . . ?
C36B C37B C38B C39B 59.6(12) . . . . ?
C42B C37B C38B C39B -61.1(11) . . . . ?
C38B C39B C40B C41B -61.3(11) . . . . ?
C35B C39B C40B C41B 59.1(13) . . . . ?
C42B C41B C40B C39B 63.3(12) . . . . ?
C34B C41B C40B C39B -58.7(13) . . . . ?
C34B C41B C42B C37B 58.6(11) . . . . ?
C40B C41B C42B C37B -62.1(11) . . . . ?
C36B C37B C42B C41B -59.3(12) . . . . ?
C38B C37B C42B C41B 59.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1016332'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H57 N O2 Si Zr'
_chemical_formula_weight         823.28

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'
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'
Si Si 0.0817 0.0704 '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                   10.4723(9)
_cell_length_b                   20.7272(19)
_cell_length_c                   21.2971(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4622.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3319
_cell_measurement_theta_min      4.371
_cell_measurement_theta_max      39.296

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.71394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24284
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8583
_reflns_number_gt                4818
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.00(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8583
_refine_ls_number_parameters     502
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_restrained_S_all      0.887
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.007

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 0.58398(5) 0.75753(2) 0.76211(2) 0.06258(17) Uani 1 1 d . . .
Si1 Si 0.78406(13) 0.58505(6) 0.88318(6) 0.0519(4) Uani 1 1 d . . .
N1 N 0.3955(4) 0.74715(18) 0.78619(15) 0.0635(10) Uani 1 1 d . . .
O1 O 0.6067(3) 0.67606(14) 0.80801(14) 0.0589(9) Uani 1 1 d . . .
O2 O 0.4814(4) 0.84647(16) 0.72740(17) 0.0770(11) Uani 1 1 d . . .
C9 C 0.5404(5) 0.6370(2) 0.8466(2) 0.0491(13) Uani 1 1 d . . .
C8 C 0.6062(5) 0.5920(2) 0.8836(2) 0.0479(12) Uani 1 1 d . . .
C7 C 0.5325(5) 0.5539(2) 0.9249(2) 0.0592(14) Uani 1 1 d . . .
H7A H 0.5742 0.5234 0.9495 0.071 Uiso 1 1 calc R . .
C6 C 0.4007(6) 0.5595(2) 0.9307(2) 0.0592(13) Uani 1 1 d . A .
C5 C 0.3420(5) 0.6047(2) 0.8926(2) 0.0586(14) Uani 1 1 d . . .
H5A H 0.2539 0.6097 0.8957 0.070 Uiso 1 1 calc R . .
C4 C 0.4078(6) 0.6426(2) 0.8502(2) 0.0563(12) Uani 1 1 d . . .
C3 C 0.3327(5) 0.6874(3) 0.8077(3) 0.0796(18) Uani 1 1 d . . .
H3A H 0.3076 0.6631 0.7708 0.095 Uiso 1 1 calc R . .
H3B H 0.2550 0.6995 0.8295 0.095 Uiso 1 1 calc R . .
C2 C 0.2990(6) 0.7989(3) 0.7782(3) 0.0767(18) Uani 1 1 d . . .
H2A H 0.2189 0.7783 0.7653 0.092 Uiso 1 1 calc R . .
C1 C 0.3440(7) 0.8403(3) 0.7240(3) 0.092(2) Uani 1 1 d . . .
H1A H 0.3198 0.8204 0.6845 0.111 Uiso 1 1 calc R . .
H1B H 0.3045 0.8825 0.7262 0.111 Uiso 1 1 calc R . .
C29 C 0.3267(6) 0.5187(3) 0.9783(3) 0.0762(18) Uani 1 1 d D . .
C31 C 0.2362(8) 0.4753(3) 0.9425(3) 0.138(3) Uani 1 1 d . A .
H31A H 0.2839 0.4420 0.9217 0.207 Uiso 1 1 calc R . .
H31B H 0.1907 0.5003 0.9119 0.207 Uiso 1 1 calc R . .
H31C H 0.1765 0.4561 0.9712 0.207 Uiso 1 1 calc R . .
C30 C 0.4111(11) 0.4601(5) 1.0044(5) 0.093(3) Uani 0.60 1 d PDU A 1
H30A H 0.4707 0.4467 0.9727 0.140 Uiso 0.60 1 calc PR A 1
H30B H 0.3564 0.4246 1.0150 0.140 Uiso 0.60 1 calc PR A 1
H30C H 0.4569 0.4738 1.0411 0.140 Uiso 0.60 1 calc PR A 1
C32 C 0.2873(18) 0.5539(8) 1.0330(6) 0.109(5) Uani 0.50 1 d PDU A 1
H32A H 0.3505 0.5491 1.0654 0.163 Uiso 0.50 1 calc PR A 1
H32B H 0.2070 0.5373 1.0477 0.163 Uiso 0.50 1 calc PR A 1
H32C H 0.2782 0.5987 1.0226 0.163 Uiso 0.50 1 calc PR A 1
C30' C 0.400(2) 0.5044(11) 1.0349(9) 0.141(8) Uani 0.40 1 d PDU A 2
H30D H 0.4713 0.4775 1.0244 0.212 Uiso 0.40 1 calc PR A 2
H30E H 0.3463 0.4825 1.0646 0.212 Uiso 0.40 1 calc PR A 2
H30F H 0.4302 0.5440 1.0530 0.212 Uiso 0.40 1 calc PR A 2
C32' C 0.2112(15) 0.5641(8) 1.0035(7) 0.121(6) Uani 0.50 1 d PDU A 2
H32D H 0.1872 0.5940 0.9712 0.182 Uiso 0.50 1 calc PR A 2
H32E H 0.2391 0.5874 1.0399 0.182 Uiso 0.50 1 calc PR A 2
H32F H 0.1392 0.5376 1.0143 0.182 Uiso 0.50 1 calc PR A 2
C26 C 0.2727(8) 0.8356(3) 0.8396(3) 0.106(2) Uani 1 1 d . . .
H26A H 0.2565 0.8027 0.8716 0.127 Uiso 1 1 calc R . .
C28 C 0.1492(9) 0.8751(4) 0.8341(4) 0.172(4) Uani 1 1 d U . .
H28A H 0.1342 0.8978 0.8727 0.258 Uiso 1 1 calc R . .
H28B H 0.0788 0.8467 0.8258 0.258 Uiso 1 1 calc R . .
H28C H 0.1573 0.9056 0.8004 0.258 Uiso 1 1 calc R . .
C27 C 0.3819(10) 0.8734(4) 0.8621(4) 0.156(4) Uani 1 1 d U . .
H27A H 0.3592 0.8949 0.9004 0.234 Uiso 1 1 calc R . .
H27B H 0.4050 0.9048 0.8310 0.234 Uiso 1 1 calc R . .
H27C H 0.4529 0.8452 0.8696 0.234 Uiso 1 1 calc R . .
C24 C 0.5315(6) 0.8958(3) 0.6866(3) 0.102(2) Uani 1 1 d . . .
H24A H 0.4787 0.8987 0.6493 0.122 Uiso 1 1 calc R . .
H24B H 0.6172 0.8840 0.6735 0.122 Uiso 1 1 calc R . .
C25 C 0.5351(7) 0.9611(3) 0.7191(3) 0.128(3) Uani 1 1 d . . .
H25A H 0.5688 0.9928 0.6907 0.192 Uiso 1 1 calc R . .
H25B H 0.5886 0.9585 0.7556 0.192 Uiso 1 1 calc R . .
H25C H 0.4503 0.9731 0.7314 0.192 Uiso 1 1 calc R . .
C10 C 0.7248(7) 0.8234(3) 0.8124(3) 0.101(2) Uani 1 1 d . . .
H10A H 0.6968 0.8680 0.8145 0.121 Uiso 1 1 calc R . .
H10B H 0.7493 0.8079 0.8536 0.121 Uiso 1 1 calc R . .
C11 C 0.8207(6) 0.8120(3) 0.7646(4) 0.0912(19) Uani 1 1 d . . .
C12 C 0.8703(6) 0.7508(3) 0.7550(3) 0.098(2) Uani 1 1 d . . .
H12A H 0.8501 0.7182 0.7833 0.117 Uiso 1 1 calc R . .
C13 C 0.9469(6) 0.7371(4) 0.7061(4) 0.120(3) Uani 1 1 d . . .
H13A H 0.9797 0.6957 0.7014 0.144 Uiso 1 1 calc R . .
C14 C 0.9769(8) 0.7838(5) 0.6631(4) 0.151(3) Uani 1 1 d . . .
H14A H 1.0281 0.7739 0.6287 0.181 Uiso 1 1 calc R . .
C15 C 0.9311(9) 0.8449(5) 0.6709(5) 0.164(4) Uani 1 1 d . . .
H15A H 0.9526 0.8771 0.6424 0.197 Uiso 1 1 calc R . .
C16 C 0.8516(8) 0.8590(3) 0.7219(5) 0.128(3) Uani 1 1 d . . .
H16A H 0.8195 0.9005 0.7269 0.154 Uiso 1 1 calc R . .
C17 C 0.6216(6) 0.7241(3) 0.6630(2) 0.088(2) Uani 1 1 d . . .
H17A H 0.6797 0.7544 0.6433 0.106 Uiso 1 1 calc R . .
H17B H 0.6646 0.6827 0.6648 0.106 Uiso 1 1 calc R . .
C18 C 0.5106(6) 0.7176(3) 0.6236(3) 0.114(3) Uani 1 1 d G . .
C19 C 0.4889(6) 0.7600(2) 0.5742(3) 0.159(3) Uani 1 1 d GU . .
H19A H 0.5485 0.7919 0.5649 0.191 Uiso 1 1 calc R . .
C20 C 0.3780(8) 0.7549(3) 0.5387(3) 0.231(5) Uani 1 1 d GU . .
H20A H 0.3634 0.7833 0.5056 0.277 Uiso 1 1 calc R . .
C21 C 0.2888(6) 0.7073(4) 0.5526(3) 0.183(4) Uani 1 1 d GU . .
H21A H 0.2146 0.7039 0.5288 0.220 Uiso 1 1 calc R . .
C22 C 0.3105(7) 0.6649(3) 0.6020(4) 0.225(6) Uani 1 1 d GU . .
H22A H 0.2509 0.6330 0.6112 0.271 Uiso 1 1 calc R . .
C23 C 0.4214(8) 0.6700(3) 0.6375(2) 0.178(4) Uani 1 1 d GU . .
H23A H 0.4360 0.6416 0.6705 0.214 Uiso 1 1 calc R . .
C39 C 0.8505(5) 0.6580(2) 0.9210(2) 0.0544(13) Uani 1 1 d DU . .
C44 C 0.9678(7) 0.6833(4) 0.9073(4) 0.128(3) Uani 1 1 d DU . .
H44A H 1.0172 0.6634 0.8766 0.154 Uiso 1 1 calc R . .
C43 C 1.0162(7) 0.7378(4) 0.9373(4) 0.163(4) Uani 1 1 d D . .
H43A H 1.0977 0.7522 0.9271 0.195 Uiso 1 1 calc R . .
C42 C 0.9479(8) 0.7700(3) 0.9808(3) 0.107(2) Uani 1 1 d D . .
H42A H 0.9813 0.8052 1.0023 0.129 Uiso 1 1 calc R . .
C41 C 0.8322(8) 0.7490(4) 0.9909(4) 0.119(2) Uani 1 1 d D . .
H41A H 0.7801 0.7708 1.0192 0.143 Uiso 1 1 calc R . .
C40 C 0.7851(7) 0.6948(3) 0.9603(4) 0.125(3) Uani 1 1 d D . .
H40A H 0.7007 0.6834 0.9682 0.150 Uiso 1 1 calc R . .
C33 C 0.8249(5) 0.5129(2) 0.9332(2) 0.0528(13) Uani 1 1 d . . .
C34 C 0.8103(6) 0.4518(3) 0.9091(3) 0.0782(17) Uani 1 1 d . . .
H34A H 0.7870 0.4469 0.8672 0.094 Uiso 1 1 calc R . .
C35 C 0.8293(7) 0.3977(3) 0.9453(3) 0.100(2) Uani 1 1 d . . .
H35A H 0.8148 0.3570 0.9284 0.120 Uiso 1 1 calc R . .
C36 C 0.8684(6) 0.4037(3) 1.0046(4) 0.099(2) Uani 1 1 d . . .
H36A H 0.8831 0.3669 1.0285 0.119 Uiso 1 1 calc R . .
C37 C 0.8874(8) 0.4636(4) 1.0308(3) 0.109(3) Uani 1 1 d . . .
H37A H 0.9126 0.4681 1.0725 0.131 Uiso 1 1 calc R . .
C38 C 0.8674(6) 0.5172(3) 0.9928(3) 0.085(2) Uani 1 1 d . . .
H38A H 0.8841 0.5579 1.0092 0.102 Uiso 1 1 calc R . .
C45 C 0.8559(6) 0.5702(2) 0.8047(2) 0.0566(14) Uani 1 1 d . . .
C50 C 0.7890(6) 0.5707(2) 0.7481(3) 0.0751(15) Uani 1 1 d . . .
H50A H 0.7021 0.5800 0.7487 0.090 Uiso 1 1 calc R . .
C49 C 0.8479(10) 0.5579(3) 0.6908(3) 0.105(2) Uani 1 1 d . . .
H49A H 0.8006 0.5577 0.6538 0.126 Uiso 1 1 calc R . .
C48 C 0.9759(10) 0.5456(4) 0.6896(4) 0.114(3) Uani 1 1 d . . .
H48A H 1.0164 0.5380 0.6515 0.137 Uiso 1 1 calc R . .
C47 C 1.0449(7) 0.5444(3) 0.7438(4) 0.106(2) Uani 1 1 d . . .
H47A H 1.1318 0.5352 0.7429 0.127 Uiso 1 1 calc R . .
C46 C 0.9851(6) 0.5567(3) 0.7993(3) 0.0856(18) Uani 1 1 d . . .
H46A H 1.0339 0.5561 0.8358 0.103 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 1.965(3) . ?
Zr1 N1 2.050(4) . ?
Zr1 O2 2.258(3) . ?
Zr1 C17 2.257(5) . ?
Zr1 C10 2.277(6) . ?
Zr1 C11 2.725(6) . ?
Si1 C39 1.850(5) . ?
Si1 C45 1.859(5) . ?
Si1 C8 1.868(5) . ?
Si1 C33 1.884(5) . ?
N1 C3 1.475(6) . ?
N1 C2 1.485(6) . ?
O1 C9 1.346(5) . ?
O2 C24 1.441(6) . ?
O2 C1 1.447(6) . ?
C9 C4 1.396(7) . ?
C9 C8 1.402(6) . ?
C8 C7 1.412(6) . ?
C7 C6 1.391(7) . ?
C7 H7A 0.9300 . ?
C6 C5 1.382(6) . ?
C6 C29 1.532(7) . ?
C5 C4 1.382(6) . ?
C5 H5A 0.9300 . ?
C4 C3 1.518(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.512(7) . ?
C2 C26 1.538(8) . ?
C2 H2A 0.9800 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C29 C32 1.435(12) . ?
C29 C30' 1.459(15) . ?
C29 C31 1.512(8) . ?
C29 C30 1.602(10) . ?
C29 C32' 1.623(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C26 C27 1.467(10) . ?
C26 C28 1.535(9) . ?
C26 H26A 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 C25 1.520(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 C11 1.450(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.370(9) . ?
C11 C12 1.386(8) . ?
C12 C13 1.346(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.369(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.363(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.400(10) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.440(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C39 C40 1.324(7) . ?
C39 C44 1.366(7) . ?
C44 C43 1.393(8) . ?
C44 H44A 0.9300 . ?
C43 C42 1.347(8) . ?
C43 H43A 0.9300 . ?
C42 C41 1.306(8) . ?
C42 H42A 0.9300 . ?
C41 C40 1.389(8) . ?
C41 H41A 0.9300 . ?
C40 H40A 0.9300 . ?
C33 C38 1.348(7) . ?
C33 C34 1.376(7) . ?
C34 C35 1.374(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.334(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.376(8) . ?
C36 H36A 0.9300 . ?
C37 C38 1.390(8) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C45 C46 1.386(7) . ?
C45 C50 1.393(7) . ?
C50 C49 1.394(8) . ?
C50 H50A 0.9300 . ?
C49 C48 1.364(9) . ?
C49 H49A 0.9300 . ?
C48 C47 1.362(10) . ?
C48 H48A 0.9300 . ?
C47 C46 1.362(8) . ?
C47 H47A 0.9300 . ?
C46 H46A 0.9300 . ?

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 N1 84.39(14) . . ?
O1 Zr1 O2 157.20(14) . . ?
N1 Zr1 O2 73.12(15) . . ?
O1 Zr1 C17 100.38(18) . . ?
N1 Zr1 C17 111.71(19) . . ?
O2 Zr1 C17 91.58(18) . . ?
O1 Zr1 C10 101.72(19) . . ?
N1 Zr1 C10 124.7(2) . . ?
O2 Zr1 C10 88.40(19) . . ?
C17 Zr1 C10 120.7(3) . . ?
O1 Zr1 C11 103.66(17) . . ?
N1 Zr1 C11 156.1(2) . . ?
O2 Zr1 C11 95.78(18) . . ?
C17 Zr1 C11 89.2(2) . . ?
C10 Zr1 C11 32.1(2) . . ?
C39 Si1 C45 112.0(2) . . ?
C39 Si1 C8 108.1(2) . . ?
C45 Si1 C8 114.9(2) . . ?
C39 Si1 C33 108.5(2) . . ?
C45 Si1 C33 106.6(2) . . ?
C8 Si1 C33 106.5(2) . . ?
C3 N1 C2 109.8(4) . . ?
C3 N1 Zr1 126.5(3) . . ?
C2 N1 Zr1 123.4(3) . . ?
C9 O1 Zr1 139.3(3) . . ?
C24 O2 C1 113.3(5) . . ?
C24 O2 Zr1 127.1(4) . . ?
C1 O2 Zr1 114.6(3) . . ?
O1 C9 C4 119.8(4) . . ?
O1 C9 C8 119.3(4) . . ?
C4 C9 C8 120.9(4) . . ?
C9 C8 C7 116.9(5) . . ?
C9 C8 Si1 122.6(3) . . ?
C7 C8 Si1 120.4(4) . . ?
C6 C7 C8 123.5(5) . . ?
C6 C7 H7A 118.3 . . ?
C8 C7 H7A 118.3 . . ?
C5 C6 C7 116.5(5) . . ?
C5 C6 C29 122.5(5) . . ?
C7 C6 C29 121.0(5) . . ?
C6 C5 C4 123.1(5) . . ?
C6 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C5 C4 C9 119.1(5) . . ?
C5 C4 C3 118.7(5) . . ?
C9 C4 C3 122.2(5) . . ?
N1 C3 C4 117.9(4) . . ?
N1 C3 H3A 107.8 . . ?
C4 C3 H3A 107.8 . . ?
N1 C3 H3B 107.8 . . ?
C4 C3 H3B 107.8 . . ?
H3A C3 H3B 107.2 . . ?
N1 C2 C1 106.6(5) . . ?
N1 C2 C26 112.4(5) . . ?
C1 C2 C26 115.1(5) . . ?
N1 C2 H2A 107.5 . . ?
C1 C2 H2A 107.5 . . ?
C26 C2 H2A 107.5 . . ?
O2 C1 C2 108.8(5) . . ?
O2 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O2 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C32 C29 C30' 65.3(11) . . ?
C32 C29 C31 122.1(9) . . ?
C30' C29 C31 128.8(11) . . ?
C32 C29 C6 113.6(8) . . ?
C30' C29 C6 113.1(10) . . ?
C31 C29 C6 108.2(5) . . ?
C32 C29 C30 105.2(9) . . ?
C30' C29 C30 43.1(9) . . ?
C31 C29 C30 94.0(7) . . ?
C6 C29 C30 111.7(6) . . ?
C32 C29 C32' 39.0(8) . . ?
C30' C29 C32' 103.6(13) . . ?
C31 C29 C32' 92.6(8) . . ?
C6 C29 C32' 105.9(7) . . ?
C30 C29 C32' 137.4(8) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30' H30D 109.6 . . ?
C29 C30' H30E 109.4 . . ?
H30D C30' H30E 109.5 . . ?
C29 C30' H30F 109.4 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29 C32' H32D 109.5 . . ?
C29 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C29 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C27 C26 C28 113.4(7) . . ?
C27 C26 C2 113.7(6) . . ?
C28 C26 C2 110.5(7) . . ?
C27 C26 H26A 106.2 . . ?
C28 C26 H26A 106.2 . . ?
C2 C26 H26A 106.2 . . ?
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 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C24 C25 111.5(5) . . ?
O2 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
O2 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C10 Zr1 91.2(4) . . ?
C11 C10 H10A 113.4 . . ?
Zr1 C10 H10A 113.4 . . ?
C11 C10 H10B 113.4 . . ?
Zr1 C10 H10B 113.4 . . ?
H10A C10 H10B 110.7 . . ?
C16 C11 C12 117.7(7) . . ?
C16 C11 C10 120.8(7) . . ?
C12 C11 C10 120.8(6) . . ?
C16 C11 Zr1 119.8(5) . . ?
C12 C11 Zr1 87.7(4) . . ?
C10 C11 Zr1 56.7(3) . . ?
C13 C12 C11 122.0(7) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 120.4(8) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 119.6(9) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 119.8(8) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C11 C16 C15 120.4(8) . . ?
C11 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 Zr1 115.6(4) . . ?
C18 C17 H17A 108.4 . . ?
Zr1 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
Zr1 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 120.9(6) . . ?
C23 C18 C17 119.0(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
C40 C39 C44 112.3(6) . . ?
C40 C39 Si1 123.5(5) . . ?
C44 C39 Si1 124.0(5) . . ?
C39 C44 C43 122.7(7) . . ?
C39 C44 H44A 118.6 . . ?
C43 C44 H44A 118.7 . . ?
C42 C43 C44 121.6(7) . . ?
C42 C43 H43A 119.2 . . ?
C44 C43 H43A 119.2 . . ?
C41 C42 C43 116.1(7) . . ?
C41 C42 H42A 121.9 . . ?
C43 C42 H42A 121.9 . . ?
C42 C41 C40 121.5(7) . . ?
C42 C41 H41A 119.3 . . ?
C40 C41 H41A 119.3 . . ?
C39 C40 C41 125.4(7) . . ?
C39 C40 H40A 117.3 . . ?
C41 C40 H40A 117.3 . . ?
C38 C33 C34 116.6(5) . . ?
C38 C33 Si1 123.8(4) . . ?
C34 C33 Si1 119.7(4) . . ?
C35 C34 C33 121.8(6) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C36 C37 C38 117.5(6) . . ?
C36 C37 H37A 121.3 . . ?
C38 C37 H37A 121.3 . . ?
C33 C38 C37 123.2(6) . . ?
C33 C38 H38A 118.4 . . ?
C37 C38 H38A 118.4 . . ?
C46 C45 C50 114.9(6) . . ?
C46 C45 Si1 120.2(5) . . ?
C50 C45 Si1 124.9(4) . . ?
C45 C50 C49 122.2(6) . . ?
C45 C50 H50A 118.9 . . ?
C49 C50 H50A 118.9 . . ?
C48 C49 C50 119.1(8) . . ?
C48 C49 H49A 120.4 . . ?
C50 C49 H49A 120.4 . . ?
C47 C48 C49 120.6(8) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C48 C47 C46 119.2(7) . . ?
C48 C47 H47A 120.4 . . ?
C46 C47 H47A 120.4 . . ?
C47 C46 C45 123.9(7) . . ?
C47 C46 H46A 118.0 . . ?
C45 C46 H46A 118.0 . . ?

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
O1 Zr1 N1 C3 -17.4(4) . . . . ?
O2 Zr1 N1 C3 166.4(4) . . . . ?
C17 Zr1 N1 C3 81.5(4) . . . . ?
C10 Zr1 N1 C3 -117.8(4) . . . . ?
C11 Zr1 N1 C3 -128.8(5) . . . . ?
O1 Zr1 N1 C2 168.9(4) . . . . ?
O2 Zr1 N1 C2 -7.3(4) . . . . ?
C17 Zr1 N1 C2 -92.2(4) . . . . ?
C10 Zr1 N1 C2 68.5(4) . . . . ?
C11 Zr1 N1 C2 57.5(6) . . . . ?
N1 Zr1 O1 C9 -10.9(4) . . . . ?
O2 Zr1 O1 C9 -1.5(7) . . . . ?
C17 Zr1 O1 C9 -122.0(4) . . . . ?
C10 Zr1 O1 C9 113.4(5) . . . . ?
C11 Zr1 O1 C9 146.3(5) . . . . ?
O1 Zr1 O2 C24 -179.7(4) . . . . ?
N1 Zr1 O2 C24 -169.8(5) . . . . ?
C17 Zr1 O2 C24 -57.6(5) . . . . ?
C10 Zr1 O2 C24 63.1(5) . . . . ?
C11 Zr1 O2 C24 31.8(5) . . . . ?
O1 Zr1 O2 C1 -26.5(6) . . . . ?
N1 Zr1 O2 C1 -16.7(4) . . . . ?
C17 Zr1 O2 C1 95.5(4) . . . . ?
C10 Zr1 O2 C1 -143.8(4) . . . . ?
C11 Zr1 O2 C1 -175.1(4) . . . . ?
Zr1 O1 C9 C4 17.4(7) . . . . ?
Zr1 O1 C9 C8 -161.5(3) . . . . ?
O1 C9 C8 C7 177.8(4) . . . . ?
C4 C9 C8 C7 -1.2(6) . . . . ?
O1 C9 C8 Si1 1.7(6) . . . . ?
C4 C9 C8 Si1 -177.2(3) . . . . ?
C39 Si1 C8 C9 69.3(4) . . . . ?
C45 Si1 C8 C9 -56.5(4) . . . . ?
C33 Si1 C8 C9 -174.3(4) . . . . ?
C39 Si1 C8 C7 -106.7(4) . . . . ?
C45 Si1 C8 C7 127.5(4) . . . . ?
C33 Si1 C8 C7 9.8(4) . . . . ?
C9 C8 C7 C6 -0.6(7) . . . . ?
Si1 C8 C7 C6 175.5(4) . . . . ?
C8 C7 C6 C5 1.0(7) . . . . ?
C8 C7 C6 C29 -177.5(5) . . . . ?
C7 C6 C5 C4 0.4(7) . . . . ?
C29 C6 C5 C4 178.9(5) . . . . ?
C6 C5 C4 C9 -2.1(7) . . . . ?
C6 C5 C4 C3 176.0(4) . . . . ?
O1 C9 C4 C5 -176.4(4) . . . . ?
C8 C9 C4 C5 2.5(7) . . . . ?
O1 C9 C4 C3 5.5(7) . . . . ?
C8 C9 C4 C3 -175.5(4) . . . . ?
C2 N1 C3 C4 -148.1(5) . . . . ?
Zr1 N1 C3 C4 37.5(7) . . . . ?
C5 C4 C3 N1 151.0(5) . . . . ?
C9 C4 C3 N1 -30.9(7) . . . . ?
C3 N1 C2 C1 -146.8(5) . . . . ?
Zr1 N1 C2 C1 27.8(6) . . . . ?
C3 N1 C2 C26 86.2(6) . . . . ?
Zr1 N1 C2 C26 -99.2(5) . . . . ?
C24 O2 C1 C2 -167.3(4) . . . . ?
Zr1 O2 C1 C2 35.8(6) . . . . ?
N1 C2 C1 O2 -38.4(6) . . . . ?
C26 C2 C1 O2 87.0(7) . . . . ?
C5 C6 C29 C32 -74.2(11) . . . . ?
C7 C6 C29 C32 104.3(11) . . . . ?
C5 C6 C29 C30' -146.2(13) . . . . ?
C7 C6 C29 C30' 32.3(14) . . . . ?
C5 C6 C29 C31 64.8(7) . . . . ?
C7 C6 C29 C31 -116.7(6) . . . . ?
C5 C6 C29 C30 167.0(6) . . . . ?
C7 C6 C29 C30 -14.5(9) . . . . ?
C5 C6 C29 C32' -33.4(9) . . . . ?
C7 C6 C29 C32' 145.1(8) . . . . ?
N1 C2 C26 C27 66.6(7) . . . . ?
C1 C2 C26 C27 -55.7(8) . . . . ?
N1 C2 C26 C28 -164.6(5) . . . . ?
C1 C2 C26 C28 73.1(8) . . . . ?
C1 O2 C24 C25 88.8(7) . . . . ?
Zr1 O2 C24 C25 -117.7(5) . . . . ?
O1 Zr1 C10 C11 97.1(4) . . . . ?
N1 Zr1 C10 C11 -171.7(3) . . . . ?
O2 Zr1 C10 C11 -103.5(4) . . . . ?
C17 Zr1 C10 C11 -12.6(5) . . . . ?
Zr1 C10 C11 C16 107.4(6) . . . . ?
Zr1 C10 C11 C12 -63.3(6) . . . . ?
O1 Zr1 C11 C16 160.3(6) . . . . ?
N1 Zr1 C11 C16 -92.2(8) . . . . ?
O2 Zr1 C11 C16 -31.7(7) . . . . ?
C17 Zr1 C11 C16 59.8(7) . . . . ?
C10 Zr1 C11 C16 -109.3(8) . . . . ?
O1 Zr1 C11 C12 39.5(5) . . . . ?
N1 Zr1 C11 C12 147.0(4) . . . . ?
O2 Zr1 C11 C12 -152.5(5) . . . . ?
C17 Zr1 C11 C12 -61.0(5) . . . . ?
C10 Zr1 C11 C12 129.8(7) . . . . ?
O1 Zr1 C11 C10 -90.4(4) . . . . ?
N1 Zr1 C11 C10 17.1(7) . . . . ?
O2 Zr1 C11 C10 77.6(4) . . . . ?
C17 Zr1 C11 C10 169.2(4) . . . . ?
C16 C11 C12 C13 0.4(10) . . . . ?
C10 C11 C12 C13 171.4(6) . . . . ?
Zr1 C11 C12 C13 123.0(6) . . . . ?
C11 C12 C13 C14 -1.0(10) . . . . ?
C12 C13 C14 C15 1.6(13) . . . . ?
C13 C14 C15 C16 -1.5(15) . . . . ?
C12 C11 C16 C15 -0.3(11) . . . . ?
C10 C11 C16 C15 -171.3(8) . . . . ?
Zr1 C11 C16 C15 -104.6(9) . . . . ?
C14 C15 C16 C11 0.8(14) . . . . ?
O1 Zr1 C17 C18 105.0(5) . . . . ?
N1 Zr1 C17 C18 16.9(5) . . . . ?
O2 Zr1 C17 C18 -55.5(5) . . . . ?
C10 Zr1 C17 C18 -144.6(5) . . . . ?
C11 Zr1 C17 C18 -151.3(5) . . . . ?
Zr1 C17 C18 C19 109.9(4) . . . . ?
Zr1 C17 C18 C23 -67.0(5) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C20 -176.8(5) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C17 C18 C23 C22 176.9(5) . . . . ?
C45 Si1 C39 C40 149.7(6) . . . . ?
C8 Si1 C39 C40 22.2(6) . . . . ?
C33 Si1 C39 C40 -92.9(6) . . . . ?
C45 Si1 C39 C44 -24.2(6) . . . . ?
C8 Si1 C39 C44 -151.7(6) . . . . ?
C33 Si1 C39 C44 93.1(6) . . . . ?
C40 C39 C44 C43 6.6(11) . . . . ?
Si1 C39 C44 C43 -178.9(6) . . . . ?
C39 C44 C43 C42 -2.0(14) . . . . ?
C44 C43 C42 C41 -3.0(13) . . . . ?
C43 C42 C41 C40 2.7(13) . . . . ?
C44 C39 C40 C41 -7.1(11) . . . . ?
Si1 C39 C40 C41 178.3(6) . . . . ?
C42 C41 C40 C39 2.7(14) . . . . ?
C39 Si1 C33 C38 14.5(6) . . . . ?
C45 Si1 C33 C38 135.2(5) . . . . ?
C8 Si1 C33 C38 -101.7(5) . . . . ?
C39 Si1 C33 C34 -166.2(4) . . . . ?
C45 Si1 C33 C34 -45.5(5) . . . . ?
C8 Si1 C33 C34 77.6(5) . . . . ?
C38 C33 C34 C35 4.5(9) . . . . ?
Si1 C33 C34 C35 -174.8(5) . . . . ?
C33 C34 C35 C36 -3.1(10) . . . . ?
C34 C35 C36 C37 1.6(11) . . . . ?
C35 C36 C37 C38 -1.6(12) . . . . ?
C34 C33 C38 C37 -4.6(10) . . . . ?
Si1 C33 C38 C37 174.6(5) . . . . ?
C36 C37 C38 C33 3.3(11) . . . . ?
C39 Si1 C45 C46 63.7(5) . . . . ?
C8 Si1 C45 C46 -172.5(5) . . . . ?
C33 Si1 C45 C46 -54.8(5) . . . . ?
C39 Si1 C45 C50 -117.0(5) . . . . ?
C8 Si1 C45 C50 6.8(5) . . . . ?
C33 Si1 C45 C50 124.5(4) . . . . ?
C46 C45 C50 C49 0.7(8) . . . . ?
Si1 C45 C50 C49 -178.6(5) . . . . ?
C45 C50 C49 C48 -1.3(10) . . . . ?
C50 C49 C48 C47 1.6(13) . . . . ?
C49 C48 C47 C46 -1.2(12) . . . . ?
C48 C47 C46 C45 0.6(10) . . . . ?
C50 C45 C46 C47 -0.3(9) . . . . ?
Si1 C45 C46 C47 179.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1016333'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H57 N O2 Zr'
_chemical_formula_weight         807.20

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   P2(1)2(1)2(1)

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

_cell_length_a                   9.9279(7)
_cell_length_b                   20.7319(15)
_cell_length_c                   20.8378(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4288.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4678
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      22.91

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9164
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43756
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         30.62
_reflns_number_total             13147
_reflns_number_gt                9570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   -0.04(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13147
_refine_ls_number_parameters     502
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.006
_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 0.64793(2) 0.997740(14) -0.005640(11) 0.01987(7) Uani 1 1 d . . .
N1 N 0.8488(2) 0.97425(11) 0.00167(11) 0.0224(5) Uani 1 1 d . . .
O2 O 0.7494(2) 1.02895(10) -0.09744(10) 0.0272(5) Uani 1 1 d . . .
O1 O 0.63002(19) 0.95013(9) 0.07519(9) 0.0218(4) Uani 1 1 d . . .
C1 C 0.8959(3) 1.02942(17) -0.09672(16) 0.0317(8) Uani 1 1 d . . .
H1A H 0.9293 1.0716 -0.0812 0.038 Uiso 1 1 calc R . .
H1B H 0.9313 1.0222 -0.1405 0.038 Uiso 1 1 calc R . .
C2 C 0.9421(3) 0.97616(15) -0.05250(14) 0.0239(7) Uani 1 1 d . . .
H2 H 1.0321 0.9891 -0.0352 0.029 Uiso 1 1 calc R . .
C3 C 0.9162(3) 0.95593(16) 0.06177(15) 0.0277(7) Uani 1 1 d . . .
H3A H 0.9315 0.9956 0.0872 0.033 Uiso 1 1 calc R . .
H3B H 1.0058 0.9380 0.0509 0.033 Uiso 1 1 calc R . .
C4 C 0.8443(3) 0.90794(14) 0.10371(13) 0.0223(6) Uani 1 1 d . . .
C5 C 0.9181(3) 0.86257(15) 0.13694(15) 0.0237(7) Uani 1 1 d . . .
H5 H 1.0129 0.8613 0.1307 0.028 Uiso 1 1 calc R . .
C6 C 0.8605(3) 0.81863(14) 0.17910(14) 0.0247(6) Uani 1 1 d . . .
C7 C 0.7220(3) 0.82500(14) 0.18931(15) 0.0232(6) Uani 1 1 d . . .
H7 H 0.6802 0.7972 0.2196 0.028 Uiso 1 1 calc R . .
C8 C 0.6422(3) 0.86989(13) 0.15757(13) 0.0197(5) Uani 1 1 d . . .
C9 C 0.7035(3) 0.90952(14) 0.11225(13) 0.0206(6) Uani 1 1 d . . .
C10 C 0.4925(3) 0.94351(16) -0.06686(16) 0.0297(7) Uani 1 1 d . . .
H10A H 0.5204 0.9376 -0.1121 0.036 Uiso 1 1 calc R . .
H10B H 0.4628 0.9021 -0.0478 0.036 Uiso 1 1 calc R . .
C11 C 0.3971(3) 0.9961(2) -0.05753(14) 0.0319(6) Uani 1 1 d U . .
C12 C 0.3537(3) 1.01295(15) 0.00472(15) 0.0336(7) Uani 1 1 d U . .
H12 H 0.3779 0.9862 0.0399 0.040 Uiso 1 1 calc R . .
C13 C 0.2769(3) 1.06742(18) 0.01567(19) 0.0416(8) Uani 1 1 d U . .
H13 H 0.2477 1.0773 0.0580 0.050 Uiso 1 1 calc R . .
C14 C 0.2422(4) 1.1077(2) -0.0346(2) 0.0502(9) Uani 1 1 d U . .
H14 H 0.1906 1.1455 -0.0269 0.060 Uiso 1 1 calc R . .
C15 C 0.2833(4) 1.0923(2) -0.0960(2) 0.0524(10) Uani 1 1 d U . .
H15 H 0.2592 1.1195 -0.1308 0.063 Uiso 1 1 calc R . .
C16 C 0.3591(4) 1.03775(19) -0.10721(18) 0.0430(8) Uani 1 1 d U . .
H16 H 0.3864 1.0282 -0.1499 0.052 Uiso 1 1 calc R . .
C17 C 0.6153(3) 1.10242(15) 0.02746(18) 0.0329(8) Uani 1 1 d . . .
H17A H 0.5660 1.1262 -0.0064 0.039 Uiso 1 1 calc R . .
H17B H 0.5587 1.1024 0.0666 0.039 Uiso 1 1 calc R . .
C18 C 0.7431(4) 1.13620(19) 0.0413(2) 0.0493(10) Uani 1 1 d U . .
C19 C 0.7995(5) 1.1822(2) 0.0029(3) 0.0704(12) Uani 1 1 d U . .
H19A H 0.7549 1.1946 -0.0355 0.084 Uiso 1 1 calc R . .
C20 C 0.9262(6) 1.2122(3) 0.0198(3) 0.0867(15) Uani 1 1 d U . .
H20A H 0.9649 1.2453 -0.0058 0.104 Uiso 1 1 calc R . .
C21 C 0.9868(6) 1.1907(3) 0.0741(3) 0.0921(16) Uani 1 1 d U . .
H21A H 1.0723 1.2085 0.0845 0.110 Uiso 1 1 calc R . .
C22 C 0.9354(6) 1.1456(3) 0.1149(3) 0.0911(15) Uani 1 1 d U . .
H22A H 0.9801 1.1336 0.1534 0.109 Uiso 1 1 calc R . .
C23 C 0.8152(5) 1.1189(3) 0.0969(3) 0.0699(13) Uani 1 1 d U . .
H23A H 0.7777 1.0865 0.1237 0.084 Uiso 1 1 calc R . .
C24 C 0.6908(3) 1.06959(18) -0.14654(16) 0.0371(9) Uani 1 1 d . . .
H24A H 0.7473 1.1085 -0.1522 0.044 Uiso 1 1 calc R . .
H24B H 0.6001 1.0837 -0.1327 0.044 Uiso 1 1 calc R . .
C25 C 0.6797(4) 1.0348(2) -0.20930(16) 0.0474(10) Uani 1 1 d . . .
H25A H 0.7697 1.0217 -0.2237 0.071 Uiso 1 1 calc R . .
H25B H 0.6392 1.0634 -0.2414 0.071 Uiso 1 1 calc R . .
H25C H 0.6231 0.9964 -0.2039 0.071 Uiso 1 1 calc R . .
C26 C 0.9590(3) 0.90957(18) -0.08332(18) 0.0373(8) Uani 1 1 d . . .
H26 H 0.9754 0.8782 -0.0477 0.045 Uiso 1 1 calc R . .
C27 C 1.0815(4) 0.9072(3) -0.1271(2) 0.0627(14) Uani 1 1 d . . .
H27A H 1.0928 0.8633 -0.1437 0.094 Uiso 1 1 calc R . .
H27B H 1.1620 0.9196 -0.1028 0.094 Uiso 1 1 calc R . .
H27C H 1.0687 0.9371 -0.1630 0.094 Uiso 1 1 calc R . .
C28 C 0.8330(5) 0.8871(2) -0.1188(2) 0.0686(16) Uani 1 1 d . . .
H28A H 0.8212 0.9130 -0.1578 0.103 Uiso 1 1 calc R . .
H28B H 0.7543 0.8924 -0.0910 0.103 Uiso 1 1 calc R . .
H28C H 0.8428 0.8416 -0.1305 0.103 Uiso 1 1 calc R . .
C29 C 0.9437(3) 0.76766(16) 0.21383(16) 0.0297(7) Uani 1 1 d . . .
C30 C 1.0184(4) 0.79866(18) 0.26999(17) 0.0379(9) Uani 1 1 d . . .
H30A H 1.0748 0.8340 0.2541 0.057 Uiso 1 1 calc R . .
H30B H 1.0752 0.7663 0.2910 0.057 Uiso 1 1 calc R . .
H30C H 0.9530 0.8156 0.3009 0.057 Uiso 1 1 calc R . .
C31 C 1.0477(4) 0.73755(19) 0.16795(19) 0.0459(10) Uani 1 1 d . . .
H31A H 1.1040 0.7717 0.1495 0.069 Uiso 1 1 calc R . .
H31B H 1.0007 0.7146 0.1334 0.069 Uiso 1 1 calc R . .
H31C H 1.1046 0.7072 0.1917 0.069 Uiso 1 1 calc R . .
C32 C 0.8566(4) 0.71282(19) 0.2397(3) 0.0638(14) Uani 1 1 d . . .
H32A H 0.9146 0.6796 0.2587 0.096 Uiso 1 1 calc R . .
H32B H 0.8042 0.6940 0.2046 0.096 Uiso 1 1 calc R . .
H32C H 0.7953 0.7296 0.2725 0.096 Uiso 1 1 calc R . .
C33 C 0.4858(3) 0.86824(14) 0.16576(14) 0.0192(6) Uani 1 1 d . . .
C34 C 0.4514(3) 0.82384(13) 0.22300(14) 0.0200(6) Uani 1 1 d . . .
C35 C 0.3947(3) 0.76350(15) 0.21650(16) 0.0247(7) Uani 1 1 d . . .
H35 H 0.3699 0.7486 0.1750 0.030 Uiso 1 1 calc R . .
C36 C 0.3731(3) 0.72416(16) 0.26938(17) 0.0321(7) Uani 1 1 d . . .
H36 H 0.3327 0.6830 0.2638 0.038 Uiso 1 1 calc R . .
C37 C 0.4099(3) 0.74439(16) 0.33014(17) 0.0317(8) Uani 1 1 d . . .
H37 H 0.3972 0.7170 0.3662 0.038 Uiso 1 1 calc R . .
C38 C 0.4649(3) 0.80450(16) 0.33749(15) 0.0309(7) Uani 1 1 d . . .
H38 H 0.4896 0.8193 0.3790 0.037 Uiso 1 1 calc R . .
C39 C 0.4846(3) 0.84373(16) 0.28474(15) 0.0268(7) Uani 1 1 d . . .
H39 H 0.5220 0.8855 0.2908 0.032 Uiso 1 1 calc R . .
C40 C 0.4242(3) 0.93469(14) 0.18318(15) 0.0208(6) Uani 1 1 d . . .
C41 C 0.4942(3) 0.99215(16) 0.18585(13) 0.0258(6) Uani 1 1 d . . .
H41 H 0.5886 0.9921 0.1785 0.031 Uiso 1 1 calc R . .
C42 C 0.4297(4) 1.04983(17) 0.19901(18) 0.0367(9) Uani 1 1 d . . .
H42 H 0.4799 1.0888 0.2000 0.044 Uiso 1 1 calc R . .
C43 C 0.2929(4) 1.05117(19) 0.21064(18) 0.0388(10) Uani 1 1 d . . .
H43 H 0.2485 1.0910 0.2185 0.047 Uiso 1 1 calc R . .
C44 C 0.2213(3) 0.9943(2) 0.21081(15) 0.0377(8) Uani 1 1 d . . .
H44 H 0.1275 0.9946 0.2199 0.045 Uiso 1 1 calc R . .
C45 C 0.2860(3) 0.93690(18) 0.19780(17) 0.0300(8) Uani 1 1 d . . .
H45 H 0.2359 0.8979 0.1987 0.036 Uiso 1 1 calc R . .
C46 C 0.4279(3) 0.84093(14) 0.10253(14) 0.0208(6) Uani 1 1 d . . .
C47 C 0.3107(3) 0.86189(15) 0.07365(15) 0.0243(6) Uani 1 1 d . . .
H47 H 0.2621 0.8965 0.0925 0.029 Uiso 1 1 calc R . .
C48 C 0.2620(3) 0.83396(16) 0.01804(15) 0.0310(7) Uani 1 1 d . . .
H48 H 0.1808 0.8496 -0.0004 0.037 Uiso 1 1 calc R . .
C49 C 0.3286(3) 0.78436(16) -0.01079(16) 0.0329(7) Uani 1 1 d . . .
H49 H 0.2941 0.7648 -0.0486 0.039 Uiso 1 1 calc R . .
C50 C 0.4474(4) 0.76332(17) 0.01638(16) 0.0356(8) Uani 1 1 d . . .
H50 H 0.4963 0.7294 -0.0036 0.043 Uiso 1 1 calc R . .
C51 C 0.4969(3) 0.79069(17) 0.07236(15) 0.0306(7) Uani 1 1 d . . .
H51 H 0.5785 0.7751 0.0904 0.037 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 1.9603(19) . ?
Zr1 N1 2.059(2) . ?
Zr1 O2 2.257(2) . ?
Zr1 C10 2.296(3) . ?
Zr1 C17 2.300(3) . ?
Zr1 C11 2.715(3) . ?
N1 C2 1.461(3) . ?
N1 C3 1.470(4) . ?
O2 C24 1.447(4) . ?
O2 C1 1.454(4) . ?
O1 C9 1.356(3) . ?
C1 C2 1.510(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C26 1.532(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.504(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.379(4) . ?
C4 C9 1.409(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(4) . ?
C6 C29 1.524(4) . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 C33 1.562(4) . ?
C10 C11 1.456(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.400(5) . ?
C11 C12 1.411(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.478(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.364(6) . ?
C18 C23 1.408(7) . ?
C19 C20 1.447(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.357(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.363(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.369(7) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.498(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.521(5) . ?
C26 C28 1.526(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.527(5) . ?
C29 C30 1.527(5) . ?
C29 C31 1.540(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.545(4) . ?
C33 C46 1.545(4) . ?
C33 C40 1.550(4) . ?
C34 C35 1.378(4) . ?
C34 C39 1.391(4) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.380(4) . ?
C40 C45 1.407(4) . ?
C41 C42 1.384(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 C51 1.396(4) . ?
C47 C48 1.383(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.362(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?

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 N1 84.56(8) . . ?
O1 Zr1 O2 155.95(8) . . ?
N1 Zr1 O2 72.43(8) . . ?
O1 Zr1 C10 99.78(10) . . ?
N1 Zr1 C10 125.20(11) . . ?
O2 Zr1 C10 88.25(10) . . ?
O1 Zr1 C17 101.81(11) . . ?
N1 Zr1 C17 109.73(10) . . ?
O2 Zr1 C17 92.67(10) . . ?
C10 Zr1 C17 122.27(12) . . ?
O1 Zr1 C11 104.63(9) . . ?
N1 Zr1 C11 156.21(10) . . ?
O2 Zr1 C11 94.33(8) . . ?
C10 Zr1 C11 32.45(12) . . ?
C17 Zr1 C11 90.13(12) . . ?
C2 N1 C3 112.1(2) . . ?
C2 N1 Zr1 123.42(18) . . ?
C3 N1 Zr1 124.42(18) . . ?
C24 O2 C1 113.9(2) . . ?
C24 O2 Zr1 125.92(18) . . ?
C1 O2 Zr1 116.07(18) . . ?
C9 O1 Zr1 138.87(17) . . ?
O2 C1 C2 107.8(2) . . ?
O2 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O2 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 C1 107.4(2) . . ?
N1 C2 C26 111.7(3) . . ?
C1 C2 C26 115.9(3) . . ?
N1 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C26 C2 H2 107.2 . . ?
N1 C3 C4 116.7(2) . . ?
N1 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
N1 C3 H3B 108.1 . . ?
C4 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C5 C4 C9 118.6(3) . . ?
C5 C4 C3 119.4(3) . . ?
C9 C4 C3 121.9(3) . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C7 116.1(3) . . ?
C5 C6 C29 122.2(3) . . ?
C7 C6 C29 121.8(3) . . ?
C8 C7 C6 123.5(3) . . ?
C8 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 C8 C9 117.9(3) . . ?
C7 C8 C33 120.0(2) . . ?
C9 C8 C33 121.5(2) . . ?
O1 C9 C8 121.2(2) . . ?
O1 C9 C4 118.5(3) . . ?
C8 C9 C4 120.4(3) . . ?
C11 C10 Zr1 89.8(2) . . ?
C11 C10 H10A 113.7 . . ?
Zr1 C10 H10A 113.7 . . ?
C11 C10 H10B 113.7 . . ?
Zr1 C10 H10B 113.7 . . ?
H10A C10 H10B 110.9 . . ?
C16 C11 C12 116.4(3) . . ?
C16 C11 C10 122.6(3) . . ?
C12 C11 C10 120.4(3) . . ?
C16 C11 Zr1 122.3(2) . . ?
C12 C11 Zr1 84.88(17) . . ?
C10 C11 Zr1 57.77(15) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 121.9(4) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C18 C17 Zr1 112.6(2) . . ?
C18 C17 H17A 109.1 . . ?
Zr1 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
Zr1 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C23 116.8(4) . . ?
C19 C18 C17 124.7(4) . . ?
C23 C18 C17 118.4(4) . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C21 C20 C19 116.5(6) . . ?
C21 C20 H20A 121.7 . . ?
C19 C20 H20A 121.7 . . ?
C20 C21 C22 125.5(6) . . ?
C20 C21 H21A 117.3 . . ?
C22 C21 H21A 117.3 . . ?
C21 C22 C23 115.6(7) . . ?
C21 C22 H22A 122.2 . . ?
C23 C22 H22A 122.2 . . ?
C22 C23 C18 124.5(6) . . ?
C22 C23 H23A 117.7 . . ?
C18 C23 H23A 117.7 . . ?
O2 C24 C25 111.5(3) . . ?
O2 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
O2 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 110.8(3) . . ?
C27 C26 C2 111.6(3) . . ?
C28 C26 C2 112.8(3) . . ?
C27 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
C2 C26 H26 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 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 . . ?
C6 C29 C32 112.2(3) . . ?
C6 C29 C30 109.6(3) . . ?
C32 C29 C30 108.5(3) . . ?
C6 C29 C31 110.5(3) . . ?
C32 C29 C31 107.3(3) . . ?
C30 C29 C31 108.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C46 111.0(2) . . ?
C34 C33 C40 105.2(2) . . ?
C46 C33 C40 112.3(2) . . ?
C34 C33 C8 108.5(2) . . ?
C46 C33 C8 106.5(2) . . ?
C40 C33 C8 113.4(2) . . ?
C35 C34 C39 117.2(3) . . ?
C35 C34 C33 123.7(3) . . ?
C39 C34 C33 119.0(3) . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 118.9(3) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 121.9(3) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
C41 C40 C45 117.0(3) . . ?
C41 C40 C33 125.3(3) . . ?
C45 C40 C33 117.7(3) . . ?
C40 C41 C42 121.4(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C40 121.7(3) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.2 . . ?
C47 C46 C51 116.9(3) . . ?
C47 C46 C33 124.8(3) . . ?
C51 C46 C33 118.4(3) . . ?
C46 C47 C48 121.9(3) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 118.2(3) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C49 C50 C51 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C46 120.7(3) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?

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
O1 Zr1 N1 C2 161.4(2) . . . . ?
O2 Zr1 N1 C2 -11.6(2) . . . . ?
C10 Zr1 N1 C2 63.2(3) . . . . ?
C17 Zr1 N1 C2 -98.0(2) . . . . ?
C11 Zr1 N1 C2 47.0(4) . . . . ?
O1 Zr1 N1 C3 -20.9(2) . . . . ?
O2 Zr1 N1 C3 166.2(2) . . . . ?
C10 Zr1 N1 C3 -119.0(2) . . . . ?
C17 Zr1 N1 C3 79.7(2) . . . . ?
C11 Zr1 N1 C3 -135.3(3) . . . . ?
O1 Zr1 O2 C24 174.0(2) . . . . ?
N1 Zr1 O2 C24 -168.5(3) . . . . ?
C10 Zr1 O2 C24 63.6(3) . . . . ?
C17 Zr1 O2 C24 -58.6(3) . . . . ?
C11 Zr1 O2 C24 31.7(3) . . . . ?
O1 Zr1 O2 C1 -30.3(3) . . . . ?
N1 Zr1 O2 C1 -12.7(2) . . . . ?
C10 Zr1 O2 C1 -140.7(2) . . . . ?
C17 Zr1 O2 C1 97.1(2) . . . . ?
C11 Zr1 O2 C1 -172.6(2) . . . . ?
N1 Zr1 O1 C9 -12.5(3) . . . . ?
O2 Zr1 O1 C9 4.3(4) . . . . ?
C10 Zr1 O1 C9 112.3(3) . . . . ?
C17 Zr1 O1 C9 -121.6(3) . . . . ?
C11 Zr1 O1 C9 145.2(3) . . . . ?
C24 O2 C1 C2 -169.4(3) . . . . ?
Zr1 O2 C1 C2 32.0(3) . . . . ?
C3 N1 C2 C1 -146.3(3) . . . . ?
Zr1 N1 C2 C1 31.8(3) . . . . ?
C3 N1 C2 C26 85.7(3) . . . . ?
Zr1 N1 C2 C26 -96.3(3) . . . . ?
O2 C1 C2 N1 -37.9(3) . . . . ?
O2 C1 C2 C26 87.7(3) . . . . ?
C2 N1 C3 C4 -136.3(3) . . . . ?
Zr1 N1 C3 C4 45.7(4) . . . . ?
N1 C3 C4 C5 143.5(3) . . . . ?
N1 C3 C4 C9 -39.2(4) . . . . ?
C9 C4 C5 C6 -0.7(5) . . . . ?
C3 C4 C5 C6 176.7(3) . . . . ?
C4 C5 C6 C7 -3.6(4) . . . . ?
C4 C5 C6 C29 178.2(3) . . . . ?
C5 C6 C7 C8 3.2(4) . . . . ?
C29 C6 C7 C8 -178.6(3) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C8 C33 172.7(3) . . . . ?
Zr1 O1 C9 C8 -160.3(2) . . . . ?
Zr1 O1 C9 C4 19.3(4) . . . . ?
C7 C8 C9 O1 173.7(3) . . . . ?
C33 C8 C9 O1 2.6(4) . . . . ?
C7 C8 C9 C4 -5.9(4) . . . . ?
C33 C8 C9 C4 -177.0(3) . . . . ?
C5 C4 C9 O1 -174.0(3) . . . . ?
C3 C4 C9 O1 8.6(4) . . . . ?
C5 C4 C9 C8 5.7(4) . . . . ?
C3 C4 C9 C8 -171.7(3) . . . . ?
O1 Zr1 C10 C11 101.93(19) . . . . ?
N1 Zr1 C10 C11 -167.85(17) . . . . ?
O2 Zr1 C10 C11 -100.88(19) . . . . ?
C17 Zr1 C10 C11 -8.8(3) . . . . ?
Zr1 C10 C11 C16 110.2(3) . . . . ?
Zr1 C10 C11 C12 -60.5(3) . . . . ?
O1 Zr1 C11 C16 164.0(3) . . . . ?
N1 Zr1 C11 C16 -85.5(4) . . . . ?
O2 Zr1 C11 C16 -30.9(3) . . . . ?
C10 Zr1 C11 C16 -110.7(4) . . . . ?
C17 Zr1 C11 C16 61.8(3) . . . . ?
O1 Zr1 C11 C12 45.9(2) . . . . ?
N1 Zr1 C11 C12 156.4(2) . . . . ?
O2 Zr1 C11 C12 -149.0(2) . . . . ?
C10 Zr1 C11 C12 131.1(3) . . . . ?
C17 Zr1 C11 C12 -56.3(2) . . . . ?
O1 Zr1 C11 C10 -85.2(2) . . . . ?
N1 Zr1 C11 C10 25.2(4) . . . . ?
O2 Zr1 C11 C10 79.9(2) . . . . ?
C17 Zr1 C11 C10 172.5(2) . . . . ?
C16 C11 C12 C13 0.6(5) . . . . ?
C10 C11 C12 C13 171.8(3) . . . . ?
Zr1 C11 C12 C13 124.2(3) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
C10 C11 C16 C15 -171.1(4) . . . . ?
Zr1 C11 C16 C15 -101.3(4) . . . . ?
O1 Zr1 C17 C18 94.5(3) . . . . ?
N1 Zr1 C17 C18 6.1(3) . . . . ?
O2 Zr1 C17 C18 -66.2(3) . . . . ?
C10 Zr1 C17 C18 -155.8(3) . . . . ?
C11 Zr1 C17 C18 -160.5(3) . . . . ?
Zr1 C17 C18 C19 105.8(4) . . . . ?
Zr1 C17 C18 C23 -72.2(4) . . . . ?
C23 C18 C19 C20 -1.2(6) . . . . ?
C17 C18 C19 C20 -179.2(4) . . . . ?
C18 C19 C20 C21 2.2(7) . . . . ?
C19 C20 C21 C22 -3.2(8) . . . . ?
C20 C21 C22 C23 2.9(9) . . . . ?
C21 C22 C23 C18 -1.7(8) . . . . ?
C19 C18 C23 C22 0.9(7) . . . . ?
C17 C18 C23 C22 179.1(4) . . . . ?
C1 O2 C24 C25 85.8(4) . . . . ?
Zr1 O2 C24 C25 -118.1(3) . . . . ?
N1 C2 C26 C27 -164.7(3) . . . . ?
C1 C2 C26 C27 71.9(4) . . . . ?
N1 C2 C26 C28 69.7(4) . . . . ?
C1 C2 C26 C28 -53.6(4) . . . . ?
C5 C6 C29 C32 -161.7(3) . . . . ?
C7 C6 C29 C32 20.2(5) . . . . ?
C5 C6 C29 C30 77.7(4) . . . . ?
C7 C6 C29 C30 -100.4(3) . . . . ?
C5 C6 C29 C31 -42.0(4) . . . . ?
C7 C6 C29 C31 139.8(3) . . . . ?
C7 C8 C33 C34 13.4(4) . . . . ?
C9 C8 C33 C34 -175.7(3) . . . . ?
C7 C8 C33 C46 -106.1(3) . . . . ?
C9 C8 C33 C46 64.8(3) . . . . ?
C7 C8 C33 C40 129.9(3) . . . . ?
C9 C8 C33 C40 -59.2(4) . . . . ?
C46 C33 C34 C35 9.1(4) . . . . ?
C40 C33 C34 C35 130.7(3) . . . . ?
C8 C33 C34 C35 -107.7(3) . . . . ?
C46 C33 C34 C39 -174.1(3) . . . . ?
C40 C33 C34 C39 -52.5(3) . . . . ?
C8 C33 C34 C39 69.2(3) . . . . ?
C39 C34 C35 C36 -0.6(4) . . . . ?
C33 C34 C35 C36 176.2(3) . . . . ?
C34 C35 C36 C37 -0.9(5) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C37 C38 C39 C34 -0.7(5) . . . . ?
C35 C34 C39 C38 1.4(5) . . . . ?
C33 C34 C39 C38 -175.6(3) . . . . ?
C34 C33 C40 C41 124.2(3) . . . . ?
C46 C33 C40 C41 -115.0(3) . . . . ?
C8 C33 C40 C41 5.9(4) . . . . ?
C34 C33 C40 C45 -55.4(4) . . . . ?
C46 C33 C40 C45 65.3(4) . . . . ?
C8 C33 C40 C45 -173.8(3) . . . . ?
C45 C40 C41 C42 -3.3(5) . . . . ?
C33 C40 C41 C42 177.0(3) . . . . ?
C40 C41 C42 C43 0.8(5) . . . . ?
C41 C42 C43 C44 1.8(6) . . . . ?
C42 C43 C44 C45 -1.6(5) . . . . ?
C43 C44 C45 C40 -1.0(5) . . . . ?
C41 C40 C45 C44 3.4(5) . . . . ?
C33 C40 C45 C44 -176.8(3) . . . . ?
C34 C33 C46 C47 100.0(3) . . . . ?
C40 C33 C46 C47 -17.3(4) . . . . ?
C8 C33 C46 C47 -142.1(3) . . . . ?
C34 C33 C46 C51 -78.9(3) . . . . ?
C40 C33 C46 C51 163.8(3) . . . . ?
C8 C33 C46 C51 39.0(4) . . . . ?
C51 C46 C47 C48 1.1(4) . . . . ?
C33 C46 C47 C48 -177.9(3) . . . . ?
C46 C47 C48 C49 -0.2(5) . . . . ?
C47 C48 C49 C50 -1.1(5) . . . . ?
C48 C49 C50 C51 1.4(5) . . . . ?
C49 C50 C51 C46 -0.6(5) . . . . ?
C47 C46 C51 C50 -0.7(5) . . . . ?
C33 C46 C51 C50 178.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.62
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_4d
_database_code_depnum_ccdc_archive 'CCDC 1016334'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H61 N O2 Zr'
_chemical_formula_weight         835.25

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.0708(10)
_cell_length_b                   16.4364(16)
_cell_length_c                   29.620(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.340(2)
_cell_angle_gamma                90.00
_cell_volume                     4901.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5827
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9496
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48845
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1735
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         0.69
_diffrn_reflns_theta_max         30.50
_reflns_number_total             29501
_reflns_number_gt                16329
_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)+(0.0321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   -0.04(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         29501
_refine_ls_number_parameters     1027
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.127 -0.065 333 88 ' '
2 -0.023 0.627 0.065 333 88 ' '
3 0.180 0.416 0.621 43 3 ' '
4 0.452 0.263 0.338 36 3 ' '
5 0.548 0.763 0.662 36 3 ' '
6 0.820 0.916 0.379 43 3 ' '
_platon_squeeze_details          
;
;


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 0.45744(3) 0.05066(2) 0.543688(12) 0.02029(8) Uani 1 1 d . . .
Zr1A Zr 0.59304(4) 0.45607(2) 0.797610(13) 0.02738(10) Uani 1 1 d . . .
N1 N 0.6443(3) 0.01203(19) 0.56302(10) 0.0210(7) Uani 1 1 d . . .
N1A N 0.7830(3) 0.4681(2) 0.82075(12) 0.0300(8) Uani 1 1 d . . .
O1 O 0.4262(2) 0.04926(17) 0.60936(7) 0.0211(5) Uani 1 1 d . . .
O2 O 0.5720(2) 0.02666(15) 0.47716(9) 0.0280(7) Uani 1 1 d . . .
O1A O 0.5707(2) 0.56544(15) 0.82336(9) 0.0268(6) Uani 1 1 d . . .
O2A O 0.7006(3) 0.33176(16) 0.78511(10) 0.0380(7) Uani 1 1 d . . .
C9 C 0.4929(3) 0.02738(19) 0.64765(12) 0.0188(8) Uani 1 1 d . . .
C8 C 0.4245(3) 0.0104(2) 0.68729(13) 0.0209(8) Uani 1 1 d . . .
C7 C 0.4985(3) -0.0149(2) 0.72545(13) 0.0209(8) Uani 1 1 d . . .
H7A H 0.4529 -0.0261 0.7525 0.025 Uiso 1 1 calc R . .
C6 C 0.6364(3) -0.0244(2) 0.72536(13) 0.0241(9) Uani 1 1 d . . .
C5 C 0.6995(3) -0.0049(2) 0.68506(13) 0.0224(8) Uani 1 1 d . . .
H5A H 0.7933 -0.0099 0.6841 0.027 Uiso 1 1 calc R . .
C4 C 0.6318(3) 0.0209(2) 0.64714(12) 0.0178(8) Uani 1 1 d . . .
C3 C 0.7059(3) 0.0430(2) 0.60512(11) 0.0218(8) Uani 1 1 d . . .
H3A H 0.7119 0.1031 0.6032 0.026 Uiso 1 1 calc R . .
H3B H 0.7975 0.0215 0.6080 0.026 Uiso 1 1 calc R . .
C2 C 0.7356(4) -0.0242(2) 0.53160(12) 0.0242(9) Uani 1 1 d . . .
H2A H 0.8057 0.0167 0.5246 0.029 Uiso 1 1 calc R . .
C1 C 0.6564(4) -0.0428(3) 0.48831(13) 0.0342(9) Uani 1 1 d . . .
H1A H 0.7177 -0.0535 0.4633 0.041 Uiso 1 1 calc R . .
H1B H 0.6011 -0.0919 0.4926 0.041 Uiso 1 1 calc R . .
C24 C 0.5500(4) 0.0385(3) 0.42735(14) 0.0365(10) Uani 1 1 d . . .
C10 C 0.3074(4) -0.0449(3) 0.52062(13) 0.0313(9) Uani 1 1 d . . .
H10A H 0.3405 -0.0782 0.4954 0.038 Uiso 1 1 calc R . .
H10B H 0.2810 -0.0809 0.5457 0.038 Uiso 1 1 calc R . .
C11 C 0.1987(4) 0.0096(2) 0.50591(14) 0.0283(9) Uani 1 1 d . . .
C17 C 0.4271(4) 0.1890(2) 0.53530(14) 0.0275(9) Uani 1 1 d . . .
H17A H 0.4001 0.2021 0.5038 0.033 Uiso 1 1 calc R . .
H17B H 0.3575 0.2086 0.5557 0.033 Uiso 1 1 calc R . .
C18 C 0.5560(4) 0.2270(2) 0.54701(14) 0.0270(9) Uani 1 1 d . . .
C25 C 0.4477(4) 0.1067(3) 0.42305(15) 0.0413(11) Uani 1 1 d . . .
H25A H 0.4843 0.1565 0.4366 0.062 Uiso 1 1 calc R . .
H25B H 0.3670 0.0910 0.4387 0.062 Uiso 1 1 calc R . .
H25C H 0.4262 0.1164 0.3911 0.062 Uiso 1 1 calc R . .
C26 C 0.4990(5) -0.0410(3) 0.40692(14) 0.0454(11) Uani 1 1 d . . .
H26A H 0.4149 -0.0558 0.4208 0.068 Uiso 1 1 calc R . .
H26B H 0.5645 -0.0841 0.4125 0.068 Uiso 1 1 calc R . .
H26C H 0.4847 -0.0342 0.3743 0.068 Uiso 1 1 calc R . .
C27 C 0.6773(4) 0.0660(3) 0.40657(15) 0.0514(14) Uani 1 1 d . . .
H27A H 0.7058 0.1175 0.4203 0.077 Uiso 1 1 calc R . .
H27B H 0.6629 0.0737 0.3740 0.077 Uiso 1 1 calc R . .
H27C H 0.7461 0.0247 0.4118 0.077 Uiso 1 1 calc R . .
C28 C 0.8039(4) -0.1016(2) 0.55034(15) 0.0330(10) Uani 1 1 d . . .
H28A H 0.8664 -0.0833 0.5750 0.040 Uiso 1 1 calc R . .
C29 C 0.7105(5) -0.1630(3) 0.57134(16) 0.0465(13) Uani 1 1 d . . .
H29A H 0.7617 -0.2099 0.5824 0.070 Uiso 1 1 calc R . .
H29B H 0.6447 -0.1811 0.5486 0.070 Uiso 1 1 calc R . .
H29C H 0.6648 -0.1376 0.5966 0.070 Uiso 1 1 calc R . .
C30 C 0.8898(5) -0.1420(3) 0.51400(17) 0.0554(14) Uani 1 1 d . . .
H30A H 0.9498 -0.1014 0.5014 0.083 Uiso 1 1 calc R . .
H30B H 0.8321 -0.1640 0.4899 0.083 Uiso 1 1 calc R . .
H30C H 0.9421 -0.1862 0.5277 0.083 Uiso 1 1 calc R . .
C31 C 0.7150(4) -0.0585(2) 0.76666(13) 0.0275(10) Uani 1 1 d . . .
C32 C 0.8324(4) -0.0029(3) 0.77908(15) 0.0377(11) Uani 1 1 d . . .
H32A H 0.7992 0.0509 0.7876 0.057 Uiso 1 1 calc R . .
H32B H 0.8901 0.0025 0.7531 0.057 Uiso 1 1 calc R . .
H32C H 0.8831 -0.0265 0.8045 0.057 Uiso 1 1 calc R . .
C33 C 0.7692(5) -0.1414(3) 0.75407(17) 0.0515(14) Uani 1 1 d . . .
H33A H 0.6953 -0.1779 0.7460 0.077 Uiso 1 1 calc R . .
H33B H 0.8195 -0.1642 0.7798 0.077 Uiso 1 1 calc R . .
H33C H 0.8277 -0.1358 0.7283 0.077 Uiso 1 1 calc R . .
C34 C 0.6298(4) -0.0661(3) 0.80780(15) 0.0523(15) Uani 1 1 d . . .
H34A H 0.5538 -0.1015 0.8008 0.078 Uiso 1 1 calc R . .
H34B H 0.5978 -0.0122 0.8165 0.078 Uiso 1 1 calc R . .
H34C H 0.6826 -0.0895 0.8328 0.078 Uiso 1 1 calc R . .
C35 C 0.2697(3) 0.0127(2) 0.68922(13) 0.0176(8) Uani 1 1 d . . .
C36 C 0.2264(3) 0.0127(2) 0.73878(13) 0.0206(8) Uani 1 1 d . . .
C37 C 0.2055(4) 0.0838(2) 0.76258(14) 0.0281(9) Uani 1 1 d . . .
H37A H 0.2145 0.1346 0.7477 0.034 Uiso 1 1 calc R . .
C38 C 0.1715(4) 0.0823(3) 0.80815(15) 0.0342(10) Uani 1 1 d . . .
H38A H 0.1569 0.1319 0.8237 0.041 Uiso 1 1 calc R . .
C39 C 0.1591(4) 0.0105(3) 0.83031(15) 0.0355(11) Uani 1 1 d . . .
H39A H 0.1358 0.0097 0.8612 0.043 Uiso 1 1 calc R . .
C40 C 0.1803(4) -0.0601(3) 0.80788(14) 0.0310(10) Uani 1 1 d . . .
H40A H 0.1722 -0.1103 0.8234 0.037 Uiso 1 1 calc R . .
C41 C 0.2138(3) -0.0605(2) 0.76248(13) 0.0247(9) Uani 1 1 d . . .
H41A H 0.2283 -0.1107 0.7475 0.030 Uiso 1 1 calc R . .
C42 C 0.2131(4) -0.0646(2) 0.66504(12) 0.0192(8) Uani 1 1 d . . .
C43 C 0.2890(4) -0.1158(2) 0.63928(14) 0.0262(10) Uani 1 1 d . . .
H43A H 0.3801 -0.1033 0.6354 0.031 Uiso 1 1 calc R . .
C44 C 0.2352(5) -0.1862(2) 0.61842(15) 0.0380(11) Uani 1 1 d . . .
H44A H 0.2903 -0.2206 0.6012 0.046 Uiso 1 1 calc R . .
C45 C 0.1048(5) -0.2048(3) 0.62304(14) 0.0379(11) Uani 1 1 d . . .
H45A H 0.0673 -0.2509 0.6082 0.045 Uiso 1 1 calc R . .
C46 C 0.0276(4) -0.1557(2) 0.64960(14) 0.0330(10) Uani 1 1 d . . .
H46A H -0.0629 -0.1691 0.6540 0.040 Uiso 1 1 calc R . .
C47 C 0.0810(4) -0.0873(2) 0.66983(14) 0.0253(9) Uani 1 1 d . . .
H47A H 0.0256 -0.0543 0.6878 0.030 Uiso 1 1 calc R . .
C48 C 0.2152(3) 0.0928(2) 0.66755(13) 0.0201(8) Uani 1 1 d . . .
C49 C 0.2942(4) 0.1627(2) 0.66790(14) 0.0274(9) Uani 1 1 d . . .
H49A H 0.3840 0.1591 0.6783 0.033 Uiso 1 1 calc R . .
C50 C 0.2446(4) 0.2370(2) 0.65351(15) 0.0343(11) Uani 1 1 d . . .
H50A H 0.3011 0.2833 0.6533 0.041 Uiso 1 1 calc R . .
C51 C 0.1138(4) 0.2445(3) 0.63940(15) 0.0349(11) Uani 1 1 d . . .
H51A H 0.0785 0.2958 0.6307 0.042 Uiso 1 1 calc R . .
C52 C 0.0352(4) 0.1754(3) 0.63823(15) 0.0361(11) Uani 1 1 d . . .
H52A H -0.0548 0.1791 0.6280 0.043 Uiso 1 1 calc R . .
C53 C 0.0863(4) 0.1017(2) 0.65171(14) 0.0287(9) Uani 1 1 d . . .
H53A H 0.0308 0.0551 0.6501 0.034 Uiso 1 1 calc R . .
C12 C 0.1430(4) 0.0646(3) 0.53647(14) 0.0356(11) Uani 1 1 d . . .
H12A H 0.1720 0.0632 0.5672 0.043 Uiso 1 1 calc R . .
C13 C 0.0472(5) 0.1209(3) 0.52324(17) 0.0509(13) Uani 1 1 d . . .
H13A H 0.0117 0.1571 0.5449 0.061 Uiso 1 1 calc R . .
C14 C 0.0043(5) 0.1246(3) 0.48000(17) 0.0455(13) Uani 1 1 d . . .
H14A H -0.0611 0.1633 0.4709 0.055 Uiso 1 1 calc R . .
C15 C 0.0562(4) 0.0715(3) 0.44878(15) 0.0405(12) Uani 1 1 d . . .
H15A H 0.0263 0.0741 0.4182 0.049 Uiso 1 1 calc R . .
C16 C 0.1507(4) 0.0149(3) 0.46155(15) 0.0351(10) Uani 1 1 d . . .
H16A H 0.1840 -0.0213 0.4395 0.042 Uiso 1 1 calc R . .
C19 C 0.5914(4) 0.2477(2) 0.59079(15) 0.0316(10) Uani 1 1 d . . .
H19A H 0.5294 0.2391 0.6140 0.038 Uiso 1 1 calc R . .
C20 C 0.7153(5) 0.2810(3) 0.60217(18) 0.0439(12) Uani 1 1 d . . .
H20A H 0.7371 0.2948 0.6326 0.053 Uiso 1 1 calc R . .
C21 C 0.8061(5) 0.2936(3) 0.5684(2) 0.0474(14) Uani 1 1 d . . .
H21A H 0.8912 0.3158 0.5754 0.057 Uiso 1 1 calc R . .
C22 C 0.7715(4) 0.2737(3) 0.52500(18) 0.0441(13) Uani 1 1 d . . .
H22A H 0.8334 0.2824 0.5018 0.053 Uiso 1 1 calc R . .
C23 C 0.6507(4) 0.2416(2) 0.51424(16) 0.0347(10) Uani 1 1 d . . .
H23A H 0.6300 0.2288 0.4836 0.042 Uiso 1 1 calc R . .
C9A C 0.6465(4) 0.6202(2) 0.84687(13) 0.0241(9) Uani 1 1 d . . .
C8A C 0.5847(3) 0.6818(2) 0.87163(13) 0.0231(8) Uani 1 1 d . . .
C7A C 0.6666(4) 0.7341(2) 0.89659(14) 0.0305(10) Uani 1 1 d . . .
H7AA H 0.6263 0.7759 0.9137 0.037 Uiso 1 1 calc R . .
C6A C 0.8042(4) 0.7283(3) 0.89788(14) 0.0291(10) Uani 1 1 d . . .
C5A C 0.8598(4) 0.6664(2) 0.87279(14) 0.0294(10) Uani 1 1 d . . .
H5AA H 0.9536 0.6606 0.8734 0.035 Uiso 1 1 calc R . .
C4A C 0.7846(4) 0.6128(2) 0.84693(14) 0.0267(9) Uani 1 1 d . . .
C3A C 0.8502(3) 0.5469(3) 0.81979(13) 0.0303(9) Uani 1 1 d . . .
H3AA H 0.8548 0.5651 0.7880 0.036 Uiso 1 1 calc R . .
H3AB H 0.9425 0.5397 0.8314 0.036 Uiso 1 1 calc R . .
C2A C 0.8689(4) 0.3980(2) 0.83142(15) 0.0320(10) Uani 1 1 d . . .
H2AA H 0.9418 0.3960 0.8091 0.038 Uiso 1 1 calc R . .
C1A C 0.7839(5) 0.3218(3) 0.82574(16) 0.0463(12) Uani 1 1 d . . .
H1AA H 0.8413 0.2733 0.8228 0.056 Uiso 1 1 calc R . .
H1AB H 0.7277 0.3144 0.8524 0.056 Uiso 1 1 calc R . .
C24A C 0.6734(4) 0.2564(2) 0.75932(16) 0.0360(11) Uani 1 1 d . . .
C10A C 0.4454(5) 0.3864(3) 0.84027(15) 0.0398(12) Uani 1 1 d . . .
H10C H 0.4742 0.3297 0.8463 0.048 Uiso 1 1 calc R . .
H10D H 0.4270 0.4144 0.8690 0.048 Uiso 1 1 calc R . .
C11A C 0.3332(4) 0.3906(3) 0.80812(15) 0.0333(10) Uani 1 1 d . . .
C17A C 0.5573(4) 0.4982(3) 0.72351(14) 0.0370(11) Uani 1 1 d . . .
H17C H 0.5298 0.4514 0.7045 0.044 Uiso 1 1 calc R . .
H17D H 0.4855 0.5394 0.7221 0.044 Uiso 1 1 calc R . .
C18A C 0.6813(4) 0.5334(2) 0.70677(14) 0.0357(11) Uani 1 1 d . . .
C25A C 0.5766(4) 0.2815(3) 0.72266(16) 0.0446(12) Uani 1 1 d . . .
H25D H 0.4928 0.2980 0.7361 0.067 Uiso 1 1 calc R . .
H25E H 0.5604 0.2356 0.7021 0.067 Uiso 1 1 calc R . .
H25F H 0.6133 0.3272 0.7058 0.067 Uiso 1 1 calc R . .
C26A C 0.6140(5) 0.1912(3) 0.78948(18) 0.0533(14) Uani 1 1 d . . .
H26D H 0.5305 0.2112 0.8017 0.080 Uiso 1 1 calc R . .
H26E H 0.6766 0.1788 0.8144 0.080 Uiso 1 1 calc R . .
H26F H 0.5969 0.1419 0.7717 0.080 Uiso 1 1 calc R . .
C27A C 0.8035(5) 0.2288(3) 0.73772(18) 0.0516(14) Uani 1 1 d . . .
H27D H 0.8372 0.2725 0.7186 0.077 Uiso 1 1 calc R . .
H27E H 0.7865 0.1802 0.7193 0.077 Uiso 1 1 calc R . .
H27F H 0.8695 0.2160 0.7615 0.077 Uiso 1 1 calc R . .
C28A C 0.9307(5) 0.4005(3) 0.87880(16) 0.0486(13) Uani 1 1 d . . .
H28B H 0.9920 0.4484 0.8792 0.058 Uiso 1 1 calc R . .
C29A C 0.8331(6) 0.4161(4) 0.91510(18) 0.0730(18) Uani 1 1 d . . .
H29D H 0.7816 0.4651 0.9077 0.109 Uiso 1 1 calc R . .
H29E H 0.8808 0.4240 0.9440 0.109 Uiso 1 1 calc R . .
H29F H 0.7730 0.3695 0.9174 0.109 Uiso 1 1 calc R . .
C30A C 1.0204(6) 0.3250(3) 0.8871(2) 0.0696(18) Uani 1 1 d . . .
H30D H 1.0611 0.3282 0.9175 0.104 Uiso 1 1 calc R . .
H30E H 1.0901 0.3236 0.8646 0.104 Uiso 1 1 calc R . .
H30F H 0.9665 0.2755 0.8846 0.104 Uiso 1 1 calc R . .
C31A C 0.8919(4) 0.7858(3) 0.92754(15) 0.0349(11) Uani 1 1 d . . .
C32A C 0.9780(5) 0.7338(3) 0.95990(17) 0.0592(15) Uani 1 1 d . . .
H32D H 1.0340 0.7695 0.9788 0.089 Uiso 1 1 calc R . .
H32E H 1.0345 0.6976 0.9424 0.089 Uiso 1 1 calc R . .
H32F H 0.9206 0.7013 0.9791 0.089 Uiso 1 1 calc R . .
C33A C 0.9820(4) 0.8350(3) 0.89715(16) 0.0470(13) Uani 1 1 d . . .
H33D H 1.0377 0.8714 0.9157 0.070 Uiso 1 1 calc R . .
H33E H 0.9275 0.8673 0.8760 0.070 Uiso 1 1 calc R . .
H33F H 1.0386 0.7979 0.8802 0.070 Uiso 1 1 calc R . .
C34A C 0.8097(5) 0.8436(4) 0.9553(2) 0.078(2) Uani 1 1 d . . .
H34D H 0.8689 0.8786 0.9735 0.117 Uiso 1 1 calc R . .
H34E H 0.7528 0.8123 0.9753 0.117 Uiso 1 1 calc R . .
H34F H 0.7543 0.8773 0.9351 0.117 Uiso 1 1 calc R . .
C35A C 0.4314(3) 0.6831(2) 0.87595(12) 0.0208(8) Uani 1 1 d . . .
C36A C 0.3916(3) 0.7582(2) 0.90461(13) 0.0241(9) Uani 1 1 d . . .
C37A C 0.3921(4) 0.8353(2) 0.88575(15) 0.0315(10) Uani 1 1 d . . .
H37B H 0.4131 0.8410 0.8548 0.038 Uiso 1 1 calc R . .
C38A C 0.3628(4) 0.9049(3) 0.91055(17) 0.0409(12) Uani 1 1 d . . .
H38B H 0.3674 0.9573 0.8971 0.049 Uiso 1 1 calc R . .
C39A C 0.3270(5) 0.8963(3) 0.95496(18) 0.0460(13) Uani 1 1 d . . .
H39B H 0.3018 0.9426 0.9718 0.055 Uiso 1 1 calc R . .
C40A C 0.3278(5) 0.8226(4) 0.97434(17) 0.0583(15) Uani 1 1 d . . .
H40B H 0.3084 0.8173 1.0054 0.070 Uiso 1 1 calc R . .
C41A C 0.3574(4) 0.7533(3) 0.94875(15) 0.0407(11) Uani 1 1 d . . .
H41B H 0.3534 0.7013 0.9627 0.049 Uiso 1 1 calc R . .
C42A C 0.3634(4) 0.6935(2) 0.82935(13) 0.0252(9) Uani 1 1 d . . .
C43A C 0.4265(5) 0.7076(3) 0.79030(15) 0.0423(12) Uani 1 1 d . . .
H43B H 0.5208 0.7096 0.7907 0.051 Uiso 1 1 calc R . .
C44A C 0.3566(6) 0.7194(3) 0.74906(16) 0.0573(16) Uani 1 1 d . . .
H44B H 0.4044 0.7284 0.7222 0.069 Uiso 1 1 calc R . .
C45A C 0.2240(7) 0.7182(3) 0.74719(18) 0.0591(17) Uani 1 1 d . . .
H45B H 0.1777 0.7235 0.7190 0.071 Uiso 1 1 calc R . .
C46A C 0.1551(6) 0.7092(3) 0.7865(2) 0.0675(18) Uani 1 1 d . . .
H46B H 0.0608 0.7108 0.7857 0.081 Uiso 1 1 calc R . .
C47A C 0.2230(4) 0.6978(3) 0.82685(17) 0.0526(14) Uani 1 1 d . . .
H47B H 0.1743 0.6926 0.8538 0.063 Uiso 1 1 calc R . .
C48A C 0.3950(4) 0.6047(2) 0.90152(15) 0.0292(10) Uani 1 1 d . . .
C49A C 0.4852(5) 0.5707(3) 0.93159(18) 0.0599(16) Uani 1 1 d . . .
H49B H 0.5719 0.5934 0.9333 0.072 Uiso 1 1 calc R . .
C50A C 0.4586(6) 0.5070(4) 0.9589(2) 0.0698(18) Uani 1 1 d . . .
H50B H 0.5227 0.4887 0.9807 0.084 Uiso 1 1 calc R . .
C51A C 0.3403(7) 0.4703(3) 0.95476(18) 0.0661(17) Uani 1 1 d . . .
H51B H 0.3219 0.4237 0.9725 0.079 Uiso 1 1 calc R . .
C52A C 0.2492(6) 0.4983(4) 0.9262(2) 0.080(2) Uani 1 1 d . . .
H52B H 0.1647 0.4727 0.9241 0.096 Uiso 1 1 calc R . .
C53A C 0.2757(5) 0.5652(4) 0.89913(19) 0.0684(19) Uani 1 1 d . . .
H53B H 0.2091 0.5840 0.8784 0.082 Uiso 1 1 calc R . .
C12A C 0.2881(4) 0.4650(3) 0.79094(14) 0.0362(10) Uani 1 1 d . . .
H12B H 0.3266 0.5138 0.8024 0.043 Uiso 1 1 calc R . .
C13A C 0.1887(5) 0.4700(3) 0.75762(16) 0.0441(12) Uani 1 1 d . . .
H13B H 0.1578 0.5216 0.7474 0.053 Uiso 1 1 calc R . .
C14A C 0.1354(5) 0.4000(3) 0.73958(18) 0.0481(13) Uani 1 1 d . . .
H14B H 0.0696 0.4032 0.7161 0.058 Uiso 1 1 calc R . .
C15A C 0.1778(4) 0.3231(3) 0.75560(17) 0.0465(13) Uani 1 1 d . . .
H15B H 0.1408 0.2745 0.7434 0.056 Uiso 1 1 calc R . .
C16A C 0.2753(4) 0.3200(3) 0.78983(16) 0.0402(11) Uani 1 1 d . . .
H16B H 0.3033 0.2685 0.8011 0.048 Uiso 1 1 calc R . .
C19A C 0.7129(6) 0.6146(3) 0.71233(17) 0.0587(16) Uani 1 1 d . . .
H19B H 0.6505 0.6489 0.7265 0.070 Uiso 1 1 calc R . .
C20A C 0.8296(7) 0.6481(3) 0.69853(18) 0.0672(18) Uani 1 1 d . . .
H20B H 0.8461 0.7043 0.7034 0.081 Uiso 1 1 calc R . .
C21A C 0.9220(6) 0.6018(4) 0.67796(18) 0.0616(17) Uani 1 1 d . . .
H21B H 1.0034 0.6252 0.6688 0.074 Uiso 1 1 calc R . .
C22A C 0.8964(5) 0.5201(3) 0.67041(17) 0.0500(13) Uani 1 1 d . . .
H22B H 0.9591 0.4868 0.6556 0.060 Uiso 1 1 calc R . .
C23A C 0.7771(5) 0.4878(3) 0.68495(15) 0.0419(12) Uani 1 1 d . . .
H23B H 0.7600 0.4317 0.6797 0.050 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 1.978(2) . ?
Zr1 N1 2.055(3) . ?
Zr1 C10 2.274(4) . ?
Zr1 C17 2.306(4) . ?
Zr1 O2 2.340(3) . ?
Zr1A O1A 1.968(3) . ?
Zr1A N1A 2.027(3) . ?
Zr1A C10A 2.282(5) . ?
Zr1A C17A 2.322(4) . ?
Zr1A O2A 2.346(3) . ?
Zr1A C11A 2.854(4) . ?
N1 C2 1.452(4) . ?
N1 C3 1.471(4) . ?
N1A C3A 1.462(5) . ?
N1A C2A 1.470(5) . ?
O1 C9 1.354(4) . ?
O2 C1 1.456(5) . ?
O2 C24 1.500(4) . ?
O1A C9A 1.361(4) . ?
O2A C1A 1.460(5) . ?
O2A C24A 1.477(5) . ?
C9 C4 1.403(5) . ?
C9 C8 1.403(5) . ?
C8 C7 1.402(5) . ?
C8 C35 1.562(5) . ?
C7 C6 1.398(5) . ?
C7 H7A 0.9500 . ?
C6 C5 1.402(5) . ?
C6 C31 1.547(5) . ?
C5 C4 1.368(5) . ?
C5 H5A 0.9500 . ?
C4 C3 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.525(5) . ?
C2 C28 1.542(5) . ?
C2 H2A 1.0000 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C24 C27 1.505(6) . ?
C24 C26 1.524(6) . ?
C24 C25 1.525(6) . ?
C10 C11 1.473(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.392(6) . ?
C11 C12 1.405(6) . ?
C17 C18 1.475(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.380(5) . ?
C18 C23 1.398(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.523(6) . ?
C28 C30 1.547(6) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.512(6) . ?
C31 C33 1.518(6) . ?
C31 C32 1.532(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.541(5) . ?
C35 C42 1.559(5) . ?
C35 C48 1.560(5) . ?
C36 C37 1.383(5) . ?
C36 C41 1.399(5) . ?
C37 C38 1.401(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.358(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.356(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.394(5) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(5) . ?
C42 C47 1.392(5) . ?
C43 C44 1.415(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.358(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.380(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.377(5) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C53 1.377(5) . ?
C48 C49 1.397(5) . ?
C49 C50 1.383(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.377(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.384(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.372(5) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C12 C13 1.387(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.343(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.363(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.357(6) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C9A C4A 1.397(5) . ?
C9A C8A 1.405(5) . ?
C8A C7A 1.392(5) . ?
C8A C35A 1.552(5) . ?
C7A C6A 1.388(5) . ?
C7A H7AA 0.9500 . ?
C6A C5A 1.385(5) . ?
C6A C31A 1.552(5) . ?
C5A C4A 1.382(5) . ?
C5A H5AA 0.9500 . ?
C4A C3A 1.510(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C2A C28A 1.523(6) . ?
C2A C1A 1.523(6) . ?
C2A H2AA 1.0000 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C24A C25A 1.500(6) . ?
C24A C26A 1.526(6) . ?
C24A C27A 1.540(6) . ?
C10A C11A 1.462(6) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.397(6) . ?
C11A C16A 1.401(6) . ?
C17A C18A 1.473(6) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.381(6) . ?
C18A C23A 1.392(6) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A C29A 1.496(7) . ?
C28A C30A 1.551(7) . ?
C28A H28B 1.0000 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C34A 1.516(6) . ?
C31A C33A 1.525(6) . ?
C31A C32A 1.536(6) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C42A 1.536(5) . ?
C35A C48A 1.543(5) . ?
C35A C36A 1.556(5) . ?
C36A C41A 1.362(6) . ?
C36A C37A 1.386(5) . ?
C37A C38A 1.395(5) . ?
C37A H37B 0.9500 . ?
C38A C39A 1.379(7) . ?
C38A H38B 0.9500 . ?
C39A C40A 1.339(7) . ?
C39A H39B 0.9500 . ?
C40A C41A 1.405(6) . ?
C40A H40B 0.9500 . ?
C41A H41B 0.9500 . ?
C42A C43A 1.353(6) . ?
C42A C47A 1.416(6) . ?
C43A C44A 1.409(6) . ?
C43A H43B 0.9500 . ?
C44A C45A 1.335(7) . ?
C44A H44B 0.9500 . ?
C45A C46A 1.378(8) . ?
C45A H45B 0.9500 . ?
C46A C47A 1.376(6) . ?
C46A H46B 0.9500 . ?
C47A H47B 0.9500 . ?
C48A C53A 1.366(6) . ?
C48A C49A 1.375(6) . ?
C49A C50A 1.354(7) . ?
C49A H49B 0.9500 . ?
C50A C51A 1.339(7) . ?
C50A H50B 0.9500 . ?
C51A C52A 1.316(7) . ?
C51A H51B 0.9500 . ?
C52A C53A 1.391(7) . ?
C52A H52B 0.9500 . ?
C53A H53B 0.9500 . ?
C12A C13A 1.392(6) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.374(6) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.412(6) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.395(6) . ?
C15A H15B 0.9500 . ?
C16A H16B 0.9500 . ?
C19A C20A 1.369(7) . ?
C19A H19B 0.9500 . ?
C20A C21A 1.357(8) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.385(7) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.391(6) . ?
C22A H22B 0.9500 . ?
C23A H23B 0.9500 . ?

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 N1 83.58(10) . . ?
O1 Zr1 C10 99.64(12) . . ?
N1 Zr1 C10 117.92(14) . . ?
O1 Zr1 C17 95.38(13) . . ?
N1 Zr1 C17 116.92(13) . . ?
C10 Zr1 C17 124.27(15) . . ?
O1 Zr1 O2 156.79(9) . . ?
N1 Zr1 O2 73.50(11) . . ?
C10 Zr1 O2 88.17(12) . . ?
C17 Zr1 O2 98.17(12) . . ?
O1A Zr1A N1A 84.01(12) . . ?
O1A Zr1A C10A 99.34(14) . . ?
N1A Zr1A C10A 118.92(15) . . ?
O1A Zr1A C17A 94.42(13) . . ?
N1A Zr1A C17A 114.53(15) . . ?
C10A Zr1A C17A 125.77(16) . . ?
O1A Zr1A O2A 156.10(10) . . ?
N1A Zr1A O2A 72.69(11) . . ?
C10A Zr1A O2A 87.66(14) . . ?
C17A Zr1A O2A 99.95(13) . . ?
O1A Zr1A C11A 100.90(11) . . ?
N1A Zr1A C11A 149.39(13) . . ?
C10A Zr1A C11A 30.58(14) . . ?
C17A Zr1A C11A 95.35(14) . . ?
O2A Zr1A C11A 96.68(11) . . ?
C2 N1 C3 115.2(3) . . ?
C2 N1 Zr1 122.6(2) . . ?
C3 N1 Zr1 119.6(2) . . ?
C3A N1A C2A 115.4(3) . . ?
C3A N1A Zr1A 120.9(2) . . ?
C2A N1A Zr1A 122.8(3) . . ?
C9 O1 Zr1 137.7(2) . . ?
C1 O2 C24 113.4(3) . . ?
C1 O2 Zr1 103.8(2) . . ?
C24 O2 Zr1 137.9(2) . . ?
C9A O1A Zr1A 137.3(2) . . ?
C1A O2A C24A 115.4(3) . . ?
C1A O2A Zr1A 103.1(2) . . ?
C24A O2A Zr1A 137.0(2) . . ?
O1 C9 C4 119.1(3) . . ?
O1 C9 C8 120.7(3) . . ?
C4 C9 C8 120.2(3) . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C35 119.3(3) . . ?
C9 C8 C35 122.4(3) . . ?
C6 C7 C8 122.7(3) . . ?
C6 C7 H7A 118.6 . . ?
C8 C7 H7A 118.6 . . ?
C7 C6 C5 116.5(3) . . ?
C7 C6 C31 122.0(3) . . ?
C5 C6 C31 121.5(3) . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C5 C4 C9 119.5(3) . . ?
C5 C4 C3 120.4(3) . . ?
C9 C4 C3 120.1(3) . . ?
N1 C3 C4 114.1(3) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C2 C1 107.1(3) . . ?
N1 C2 C28 113.0(3) . . ?
C1 C2 C28 111.0(3) . . ?
N1 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C28 C2 H2A 108.5 . . ?
O2 C1 C2 108.9(3) . . ?
O2 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O2 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O2 C24 C27 109.5(3) . . ?
O2 C24 C26 108.7(3) . . ?
C27 C24 C26 112.2(4) . . ?
O2 C24 C25 105.2(3) . . ?
C27 C24 C25 109.0(4) . . ?
C26 C24 C25 112.1(4) . . ?
C11 C10 Zr1 98.8(3) . . ?
C11 C10 H10A 112.0 . . ?
Zr1 C10 H10A 112.0 . . ?
C11 C10 H10B 112.0 . . ?
Zr1 C10 H10B 112.0 . . ?
H10A C10 H10B 109.7 . . ?
C16 C11 C12 115.6(4) . . ?
C16 C11 C10 123.8(4) . . ?
C12 C11 C10 120.4(4) . . ?
C18 C17 Zr1 106.2(2) . . ?
C18 C17 H17A 110.5 . . ?
Zr1 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
Zr1 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C19 C18 C23 116.4(4) . . ?
C19 C18 C17 122.2(4) . . ?
C23 C18 C17 121.4(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C2 114.8(3) . . ?
C29 C28 C30 111.1(4) . . ?
C2 C28 C30 110.8(4) . . ?
C29 C28 H28A 106.5 . . ?
C2 C28 H28A 106.5 . . ?
C30 C28 H28A 106.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 109.7(4) . . ?
C34 C31 C32 107.8(4) . . ?
C33 C31 C32 108.3(3) . . ?
C34 C31 C6 112.2(3) . . ?
C33 C31 C6 108.1(3) . . ?
C32 C31 C6 110.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C42 109.2(3) . . ?
C36 C35 C48 106.7(3) . . ?
C42 C35 C48 112.2(3) . . ?
C36 C35 C8 109.9(3) . . ?
C42 C35 C8 108.6(3) . . ?
C48 C35 C8 110.3(3) . . ?
C37 C36 C41 117.0(3) . . ?
C37 C36 C35 122.4(3) . . ?
C41 C36 C35 120.6(3) . . ?
C36 C37 C38 121.3(4) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C40 C39 C38 119.3(4) . . ?
C40 C39 H39A 120.4 . . ?
C38 C39 H39A 120.4 . . ?
C39 C40 C41 121.4(4) . . ?
C39 C40 H40A 119.3 . . ?
C41 C40 H40A 119.3 . . ?
C40 C41 C36 120.4(4) . . ?
C40 C41 H41A 119.8 . . ?
C36 C41 H41A 119.8 . . ?
C43 C42 C47 115.9(3) . . ?
C43 C42 C35 123.3(3) . . ?
C47 C42 C35 120.8(3) . . ?
C42 C43 C44 122.0(4) . . ?
C42 C43 H43A 119.0 . . ?
C44 C43 H43A 119.0 . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 119.0(4) . . ?
C44 C45 H45A 120.5 . . ?
C46 C45 H45A 120.5 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C46 C47 C42 122.6(4) . . ?
C46 C47 H47A 118.7 . . ?
C42 C47 H47A 118.7 . . ?
C53 C48 C49 116.6(3) . . ?
C53 C48 C35 123.3(3) . . ?
C49 C48 C35 119.8(3) . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C52 118.5(4) . . ?
C50 C51 H51A 120.7 . . ?
C52 C51 H51A 120.7 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C52 C53 C48 122.5(4) . . ?
C52 C53 H53A 118.8 . . ?
C48 C53 H53A 118.8 . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16A 119.2 . . ?
C11 C16 H16A 119.2 . . ?
C18 C19 C20 122.3(4) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C18 121.8(4) . . ?
C22 C23 H23A 119.1 . . ?
C18 C23 H23A 119.1 . . ?
O1A C9A C4A 119.3(3) . . ?
O1A C9A C8A 119.6(3) . . ?
C4A C9A C8A 121.1(4) . . ?
C7A C8A C9A 117.2(3) . . ?
C7A C8A C35A 121.8(3) . . ?
C9A C8A C35A 120.4(3) . . ?
C6A C7A C8A 123.5(4) . . ?
C6A C7A H7AA 118.3 . . ?
C8A C7A H7AA 118.3 . . ?
C5A C6A C7A 116.8(4) . . ?
C5A C6A C31A 121.2(3) . . ?
C7A C6A C31A 121.9(4) . . ?
C4A C5A C6A 122.9(4) . . ?
C4A C5A H5AA 118.6 . . ?
C6A C5A H5AA 118.6 . . ?
C5A C4A C9A 118.5(4) . . ?
C5A C4A C3A 120.8(3) . . ?
C9A C4A C3A 120.7(4) . . ?
N1A C3A C4A 114.6(3) . . ?
N1A C3A H3AA 108.6 . . ?
C4A C3A H3AA 108.6 . . ?
N1A C3A H3AB 108.6 . . ?
C4A C3A H3AB 108.6 . . ?
H3AA C3A H3AB 107.6 . . ?
N1A C2A C28A 113.7(4) . . ?
N1A C2A C1A 107.1(3) . . ?
C28A C2A C1A 110.0(4) . . ?
N1A C2A H2AA 108.6 . . ?
C28A C2A H2AA 108.6 . . ?
C1A C2A H2AA 108.6 . . ?
O2A C1A C2A 108.1(4) . . ?
O2A C1A H1AA 110.1 . . ?
C2A C1A H1AA 110.1 . . ?
O2A C1A H1AB 110.1 . . ?
C2A C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.4 . . ?
O2A C24A C25A 104.7(3) . . ?
O2A C24A C26A 110.9(4) . . ?
C25A C24A C26A 111.1(4) . . ?
O2A C24A C27A 108.3(3) . . ?
C25A C24A C27A 109.0(4) . . ?
C26A C24A C27A 112.7(4) . . ?
C11A C10A Zr1A 96.9(3) . . ?
C11A C10A H10C 112.4 . . ?
Zr1A C10A H10C 112.4 . . ?
C11A C10A H10D 112.4 . . ?
Zr1A C10A H10D 112.4 . . ?
H10C C10A H10D 109.9 . . ?
C12A C11A C16A 117.1(4) . . ?
C12A C11A C10A 121.2(4) . . ?
C16A C11A C10A 121.4(4) . . ?
C12A C11A Zr1A 85.5(3) . . ?
C16A C11A Zr1A 130.1(3) . . ?
C10A C11A Zr1A 52.6(2) . . ?
C18A C17A Zr1A 108.7(3) . . ?
C18A C17A H17C 109.9 . . ?
Zr1A C17A H17C 109.9 . . ?
C18A C17A H17D 109.9 . . ?
Zr1A C17A H17D 109.9 . . ?
H17C C17A H17D 108.3 . . ?
C19A C18A C23A 114.5(4) . . ?
C19A C18A C17A 122.3(4) . . ?
C23A C18A C17A 123.2(4) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24A C27A H27D 109.5 . . ?
C24A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C24A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29A C28A C2A 113.9(4) . . ?
C29A C28A C30A 114.3(5) . . ?
C2A C28A C30A 110.4(4) . . ?
C29A C28A H28B 105.8 . . ?
C2A C28A H28B 105.8 . . ?
C30A C28A H28B 105.8 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C34A C31A C33A 109.1(4) . . ?
C34A C31A C32A 108.5(4) . . ?
C33A C31A C32A 109.2(4) . . ?
C34A C31A C6A 112.2(3) . . ?
C33A C31A C6A 109.1(4) . . ?
C32A C31A C6A 108.7(4) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C42A C35A C48A 115.4(3) . . ?
C42A C35A C8A 110.5(3) . . ?
C48A C35A C8A 106.1(3) . . ?
C42A C35A C36A 106.7(3) . . ?
C48A C35A C36A 109.1(3) . . ?
C8A C35A C36A 109.0(3) . . ?
C41A C36A C37A 116.4(4) . . ?
C41A C36A C35A 123.4(4) . . ?
C37A C36A C35A 120.2(4) . . ?
C36A C37A C38A 122.4(4) . . ?
C36A C37A H37B 118.8 . . ?
C38A C37A H37B 118.8 . . ?
C39A C38A C37A 118.7(4) . . ?
C39A C38A H38B 120.6 . . ?
C37A C38A H38B 120.6 . . ?
C40A C39A C38A 120.2(4) . . ?
C40A C39A H39B 119.9 . . ?
C38A C39A H39B 119.9 . . ?
C39A C40A C41A 120.1(5) . . ?
C39A C40A H40B 120.0 . . ?
C41A C40A H40B 120.0 . . ?
C36A C41A C40A 122.1(5) . . ?
C36A C41A H41B 119.0 . . ?
C40A C41A H41B 119.0 . . ?
C43A C42A C47A 115.8(4) . . ?
C43A C42A C35A 125.4(4) . . ?
C47A C42A C35A 118.4(4) . . ?
C42A C43A C44A 122.0(5) . . ?
C42A C43A H43B 119.0 . . ?
C44A C43A H43B 119.0 . . ?
C45A C44A C43A 120.9(5) . . ?
C45A C44A H44B 119.6 . . ?
C43A C44A H44B 119.6 . . ?
C44A C45A C46A 119.3(5) . . ?
C44A C45A H45B 120.3 . . ?
C46A C45A H45B 120.3 . . ?
C47A C46A C45A 119.9(5) . . ?
C47A C46A H46B 120.0 . . ?
C45A C46A H46B 120.0 . . ?
C46A C47A C42A 121.8(5) . . ?
C46A C47A H47B 119.1 . . ?
C42A C47A H47B 119.1 . . ?
C53A C48A C49A 114.0(4) . . ?
C53A C48A C35A 126.1(4) . . ?
C49A C48A C35A 119.8(4) . . ?
C50A C49A C48A 124.4(5) . . ?
C50A C49A H49B 117.8 . . ?
C48A C49A H49B 117.8 . . ?
C51A C50A C49A 118.8(6) . . ?
C51A C50A H50B 120.6 . . ?
C49A C50A H50B 120.6 . . ?
C52A C51A C50A 120.4(6) . . ?
C52A C51A H51B 119.8 . . ?
C50A C51A H51B 119.8 . . ?
C51A C52A C53A 120.5(5) . . ?
C51A C52A H52B 119.8 . . ?
C53A C52A H52B 119.8 . . ?
C48A C53A C52A 121.7(5) . . ?
C48A C53A H53B 119.1 . . ?
C52A C53A H53B 119.1 . . ?
C13A C12A C11A 122.2(4) . . ?
C13A C12A H12B 118.9 . . ?
C11A C12A H12B 118.9 . . ?
C14A C13A C12A 119.6(4) . . ?
C14A C13A H13B 120.2 . . ?
C12A C13A H13B 120.2 . . ?
C13A C14A C15A 120.5(5) . . ?
C13A C14A H14B 119.8 . . ?
C15A C14A H14B 119.8 . . ?
C16A C15A C14A 118.5(4) . . ?
C16A C15A H15B 120.7 . . ?
C14A C15A H15B 120.7 . . ?
C15A C16A C11A 122.1(4) . . ?
C15A C16A H16B 119.0 . . ?
C11A C16A H16B 119.0 . . ?
C20A C19A C18A 123.4(5) . . ?
C20A C19A H19B 118.3 . . ?
C18A C19A H19B 118.3 . . ?
C21A C20A C19A 120.7(5) . . ?
C21A C20A H20B 119.6 . . ?
C19A C20A H20B 119.6 . . ?
C20A C21A C22A 119.3(5) . . ?
C20A C21A H21B 120.4 . . ?
C22A C21A H21B 120.4 . . ?
C21A C22A C23A 118.6(5) . . ?
C21A C22A H22B 120.7 . . ?
C23A C22A H22B 120.7 . . ?
C22A C23A C18A 123.5(4) . . ?
C22A C23A H23B 118.3 . . ?
C18A C23A H23B 118.3 . . ?

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
O1 Zr1 N1 C2 163.6(3) . . . . ?
C10 Zr1 N1 C2 66.1(3) . . . . ?
C17 Zr1 N1 C2 -103.6(3) . . . . ?
O2 Zr1 N1 C2 -12.7(3) . . . . ?
O1 Zr1 N1 C3 -35.8(3) . . . . ?
C10 Zr1 N1 C3 -133.3(3) . . . . ?
C17 Zr1 N1 C3 57.0(3) . . . . ?
O2 Zr1 N1 C3 147.9(3) . . . . ?
O1A Zr1A N1A C3A -35.9(3) . . . . ?
C10A Zr1A N1A C3A -133.3(3) . . . . ?
C17A Zr1A N1A C3A 56.2(3) . . . . ?
O2A Zr1A N1A C3A 149.5(3) . . . . ?
C11A Zr1A N1A C3A -137.2(3) . . . . ?
O1A Zr1A N1A C2A 155.6(3) . . . . ?
C10A Zr1A N1A C2A 58.2(4) . . . . ?
C17A Zr1A N1A C2A -112.3(3) . . . . ?
O2A Zr1A N1A C2A -19.0(3) . . . . ?
C11A Zr1A N1A C2A 54.3(4) . . . . ?
N1 Zr1 O1 C9 -4.4(3) . . . . ?
C10 Zr1 O1 C9 112.9(3) . . . . ?
C17 Zr1 O1 C9 -121.0(3) . . . . ?
O2 Zr1 O1 C9 4.6(5) . . . . ?
O1 Zr1 O2 C1 25.6(4) . . . . ?
N1 Zr1 O2 C1 34.9(2) . . . . ?
C10 Zr1 O2 C1 -84.9(2) . . . . ?
C17 Zr1 O2 C1 150.7(2) . . . . ?
O1 Zr1 O2 C24 177.3(3) . . . . ?
N1 Zr1 O2 C24 -173.4(3) . . . . ?
C10 Zr1 O2 C24 66.8(3) . . . . ?
C17 Zr1 O2 C24 -57.6(3) . . . . ?
N1A Zr1A O1A C9A -2.3(3) . . . . ?
C10A Zr1A O1A C9A 116.1(4) . . . . ?
C17A Zr1A O1A C9A -116.6(3) . . . . ?
O2A Zr1A O1A C9A 10.5(5) . . . . ?
C11A Zr1A O1A C9A 147.1(3) . . . . ?
O1A Zr1A O2A C1A 25.9(4) . . . . ?
N1A Zr1A O2A C1A 39.2(3) . . . . ?
C10A Zr1A O2A C1A -82.1(3) . . . . ?
C17A Zr1A O2A C1A 152.0(3) . . . . ?
C11A Zr1A O2A C1A -111.4(3) . . . . ?
O1A Zr1A O2A C24A 179.2(3) . . . . ?
N1A Zr1A O2A C24A -167.5(4) . . . . ?
C10A Zr1A O2A C24A 71.2(4) . . . . ?
C17A Zr1A O2A C24A -54.7(4) . . . . ?
C11A Zr1A O2A C24A 41.9(4) . . . . ?
Zr1 O1 C9 C4 20.2(5) . . . . ?
Zr1 O1 C9 C8 -159.1(3) . . . . ?
O1 C9 C8 C7 177.6(3) . . . . ?
C4 C9 C8 C7 -1.6(5) . . . . ?
O1 C9 C8 C35 2.2(5) . . . . ?
C4 C9 C8 C35 -177.0(3) . . . . ?
C9 C8 C7 C6 -0.5(6) . . . . ?
C35 C8 C7 C6 175.1(3) . . . . ?
C8 C7 C6 C5 1.8(5) . . . . ?
C8 C7 C6 C31 -175.4(3) . . . . ?
C7 C6 C5 C4 -1.0(5) . . . . ?
C31 C6 C5 C4 176.2(3) . . . . ?
C6 C5 C4 C9 -1.0(5) . . . . ?
C6 C5 C4 C3 178.4(3) . . . . ?
O1 C9 C4 C5 -176.9(3) . . . . ?
C8 C9 C4 C5 2.4(5) . . . . ?
O1 C9 C4 C3 3.7(5) . . . . ?
C8 C9 C4 C3 -177.0(3) . . . . ?
C2 N1 C3 C4 -135.4(3) . . . . ?
Zr1 N1 C3 C4 62.7(4) . . . . ?
C5 C4 C3 N1 136.8(3) . . . . ?
C9 C4 C3 N1 -43.8(5) . . . . ?
C3 N1 C2 C1 -173.2(3) . . . . ?
Zr1 N1 C2 C1 -11.8(4) . . . . ?
C3 N1 C2 C28 64.3(4) . . . . ?
Zr1 N1 C2 C28 -134.3(3) . . . . ?
C24 O2 C1 C2 147.8(3) . . . . ?
Zr1 O2 C1 C2 -52.4(3) . . . . ?
N1 C2 C1 O2 44.3(4) . . . . ?
C28 C2 C1 O2 168.1(3) . . . . ?
C1 O2 C24 C27 -69.5(4) . . . . ?
Zr1 O2 C24 C27 140.6(3) . . . . ?
C1 O2 C24 C26 53.3(4) . . . . ?
Zr1 O2 C24 C26 -96.6(4) . . . . ?
C1 O2 C24 C25 173.5(3) . . . . ?
Zr1 O2 C24 C25 23.6(5) . . . . ?
O1 Zr1 C10 C11 98.2(2) . . . . ?
N1 Zr1 C10 C11 -174.0(2) . . . . ?
C17 Zr1 C10 C11 -5.2(3) . . . . ?
O2 Zr1 C10 C11 -103.8(2) . . . . ?
Zr1 C10 C11 C16 116.7(4) . . . . ?
Zr1 C10 C11 C12 -58.7(4) . . . . ?
O1 Zr1 C17 C18 84.4(3) . . . . ?
N1 Zr1 C17 C18 -1.1(3) . . . . ?
C10 Zr1 C17 C18 -170.1(2) . . . . ?
O2 Zr1 C17 C18 -76.7(3) . . . . ?
Zr1 C17 C18 C19 -87.4(4) . . . . ?
Zr1 C17 C18 C23 90.6(4) . . . . ?
N1 C2 C28 C29 47.9(5) . . . . ?
C1 C2 C28 C29 -72.5(4) . . . . ?
N1 C2 C28 C30 174.8(3) . . . . ?
C1 C2 C28 C30 54.4(5) . . . . ?
C7 C6 C31 C34 -9.4(5) . . . . ?
C5 C6 C31 C34 173.6(4) . . . . ?
C7 C6 C31 C33 111.8(4) . . . . ?
C5 C6 C31 C33 -65.2(5) . . . . ?
C7 C6 C31 C32 -129.7(4) . . . . ?
C5 C6 C31 C32 53.2(5) . . . . ?
C7 C8 C35 C36 18.6(5) . . . . ?
C9 C8 C35 C36 -166.0(3) . . . . ?
C7 C8 C35 C42 -100.7(4) . . . . ?
C9 C8 C35 C42 74.6(4) . . . . ?
C7 C8 C35 C48 136.0(3) . . . . ?
C9 C8 C35 C48 -48.7(5) . . . . ?
C42 C35 C36 C37 -149.6(3) . . . . ?
C48 C35 C36 C37 -28.1(4) . . . . ?
C8 C35 C36 C37 91.4(4) . . . . ?
C42 C35 C36 C41 34.2(4) . . . . ?
C48 C35 C36 C41 155.6(3) . . . . ?
C8 C35 C36 C41 -84.8(4) . . . . ?
C41 C36 C37 C38 -1.0(5) . . . . ?
C35 C36 C37 C38 -177.3(3) . . . . ?
C36 C37 C38 C39 0.6(6) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C39 C40 C41 C36 -0.1(6) . . . . ?
C37 C36 C41 C40 0.7(5) . . . . ?
C35 C36 C41 C40 177.2(3) . . . . ?
C36 C35 C42 C43 -131.2(4) . . . . ?
C48 C35 C42 C43 110.8(4) . . . . ?
C8 C35 C42 C43 -11.4(5) . . . . ?
C36 C35 C42 C47 46.6(4) . . . . ?
C48 C35 C42 C47 -71.5(4) . . . . ?
C8 C35 C42 C47 166.4(3) . . . . ?
C47 C42 C43 C44 1.0(6) . . . . ?
C35 C42 C43 C44 178.9(4) . . . . ?
C42 C43 C44 C45 0.7(7) . . . . ?
C43 C44 C45 C46 -2.3(7) . . . . ?
C44 C45 C46 C47 2.2(7) . . . . ?
C45 C46 C47 C42 -0.5(6) . . . . ?
C43 C42 C47 C46 -1.1(6) . . . . ?
C35 C42 C47 C46 -179.1(4) . . . . ?
C36 C35 C48 C53 -81.5(4) . . . . ?
C42 C35 C48 C53 38.1(5) . . . . ?
C8 C35 C48 C53 159.3(3) . . . . ?
C36 C35 C48 C49 91.7(4) . . . . ?
C42 C35 C48 C49 -148.8(3) . . . . ?
C8 C35 C48 C49 -27.6(5) . . . . ?
C53 C48 C49 C50 0.7(6) . . . . ?
C35 C48 C49 C50 -172.9(4) . . . . ?
C48 C49 C50 C51 1.6(6) . . . . ?
C49 C50 C51 C52 -2.6(7) . . . . ?
C50 C51 C52 C53 1.2(7) . . . . ?
C51 C52 C53 C48 1.2(7) . . . . ?
C49 C48 C53 C52 -2.1(6) . . . . ?
C35 C48 C53 C52 171.3(4) . . . . ?
C16 C11 C12 C13 -0.4(6) . . . . ?
C10 C11 C12 C13 175.3(4) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C12 C11 C16 C15 0.9(6) . . . . ?
C10 C11 C16 C15 -174.7(4) . . . . ?
C23 C18 C19 C20 -0.5(6) . . . . ?
C17 C18 C19 C20 177.6(4) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C21 C22 C23 C18 -0.4(7) . . . . ?
C19 C18 C23 C22 0.7(6) . . . . ?
C17 C18 C23 C22 -177.4(4) . . . . ?
Zr1A O1A C9A C4A 18.3(6) . . . . ?
Zr1A O1A C9A C8A -160.0(3) . . . . ?
O1A C9A C8A C7A 177.3(3) . . . . ?
C4A C9A C8A C7A -0.9(6) . . . . ?
O1A C9A C8A C35A 5.7(5) . . . . ?
C4A C9A C8A C35A -172.6(4) . . . . ?
C9A C8A C7A C6A 0.4(6) . . . . ?
C35A C8A C7A C6A 171.9(4) . . . . ?
C8A C7A C6A C5A -0.3(6) . . . . ?
C8A C7A C6A C31A -177.7(4) . . . . ?
C7A C6A C5A C4A 0.8(6) . . . . ?
C31A C6A C5A C4A 178.3(4) . . . . ?
C6A C5A C4A C9A -1.4(6) . . . . ?
C6A C5A C4A C3A 179.4(4) . . . . ?
O1A C9A C4A C5A -176.8(3) . . . . ?
C8A C9A C4A C5A 1.4(6) . . . . ?
O1A C9A C4A C3A 2.4(6) . . . . ?
C8A C9A C4A C3A -179.3(4) . . . . ?
C2A N1A C3A C4A -130.3(4) . . . . ?
Zr1A N1A C3A C4A 60.4(4) . . . . ?
C5A C4A C3A N1A 138.9(4) . . . . ?
C9A C4A C3A N1A -40.3(5) . . . . ?
C3A N1A C2A C28A 64.3(5) . . . . ?
Zr1A N1A C2A C28A -126.6(3) . . . . ?
C3A N1A C2A C1A -174.0(4) . . . . ?
Zr1A N1A C2A C1A -4.9(5) . . . . ?
C24A O2A C1A C2A 145.7(3) . . . . ?
Zr1A O2A C1A C2A -54.1(4) . . . . ?
N1A C2A C1A O2A 41.6(5) . . . . ?
C28A C2A C1A O2A 165.6(4) . . . . ?
C1A O2A C24A C25A 174.5(4) . . . . ?
Zr1A O2A C24A C25A 23.5(5) . . . . ?
C1A O2A C24A C26A 54.7(5) . . . . ?
Zr1A O2A C24A C26A -96.3(4) . . . . ?
C1A O2A C24A C27A -69.3(5) . . . . ?
Zr1A O2A C24A C27A 139.7(3) . . . . ?
O1A Zr1A C10A C11A 95.6(3) . . . . ?
N1A Zr1A C10A C11A -176.1(2) . . . . ?
C17A Zr1A C10A C11A -6.8(4) . . . . ?
O2A Zr1A C10A C11A -107.3(3) . . . . ?
Zr1A C10A C11A C12A -54.5(4) . . . . ?
Zr1A C10A C11A C16A 118.9(4) . . . . ?
O1A Zr1A C11A C12A 45.7(3) . . . . ?
N1A Zr1A C11A C12A 142.5(3) . . . . ?
C10A Zr1A C11A C12A 135.7(4) . . . . ?
C17A Zr1A C11A C12A -49.8(3) . . . . ?
O2A Zr1A C11A C12A -150.5(3) . . . . ?
O1A Zr1A C11A C16A 167.7(4) . . . . ?
N1A Zr1A C11A C16A -95.5(5) . . . . ?
C10A Zr1A C11A C16A -102.3(5) . . . . ?
C17A Zr1A C11A C16A 72.2(4) . . . . ?
O2A Zr1A C11A C16A -28.5(4) . . . . ?
O1A Zr1A C11A C10A -89.9(3) . . . . ?
N1A Zr1A C11A C10A 6.8(4) . . . . ?
C17A Zr1A C11A C10A 174.5(3) . . . . ?
O2A Zr1A C11A C10A 73.8(3) . . . . ?
O1A Zr1A C17A C18A 81.0(3) . . . . ?
N1A Zr1A C17A C18A -4.4(3) . . . . ?
C10A Zr1A C17A C18A -174.1(3) . . . . ?
O2A Zr1A C17A C18A -79.8(3) . . . . ?
C11A Zr1A C17A C18A -177.6(3) . . . . ?
Zr1A C17A C18A C19A -88.1(5) . . . . ?
Zr1A C17A C18A C23A 90.6(4) . . . . ?
N1A C2A C28A C29A 50.2(6) . . . . ?
C1A C2A C28A C29A -69.9(5) . . . . ?
N1A C2A C28A C30A -179.6(4) . . . . ?
C1A C2A C28A C30A 60.4(5) . . . . ?
C5A C6A C31A C34A -174.6(5) . . . . ?
C7A C6A C31A C34A 2.7(7) . . . . ?
C5A C6A C31A C33A 64.3(5) . . . . ?
C7A C6A C31A C33A -118.4(4) . . . . ?
C5A C6A C31A C32A -54.7(5) . . . . ?
C7A C6A C31A C32A 122.7(5) . . . . ?
C7A C8A C35A C42A 126.2(4) . . . . ?
C9A C8A C35A C42A -62.5(5) . . . . ?
C7A C8A C35A C48A -108.1(4) . . . . ?
C9A C8A C35A C48A 63.2(4) . . . . ?
C7A C8A C35A C36A 9.3(5) . . . . ?
C9A C8A C35A C36A -179.4(3) . . . . ?
C42A C35A C36A C41A 138.0(4) . . . . ?
C48A C35A C36A C41A 12.7(5) . . . . ?
C8A C35A C36A C41A -102.7(4) . . . . ?
C42A C35A C36A C37A -43.3(4) . . . . ?
C48A C35A C36A C37A -168.6(3) . . . . ?
C8A C35A C36A C37A 76.0(4) . . . . ?
C41A C36A C37A C38A 1.6(6) . . . . ?
C35A C36A C37A C38A -177.1(4) . . . . ?
C36A C37A C38A C39A -2.6(6) . . . . ?
C37A C38A C39A C40A 3.7(7) . . . . ?
C38A C39A C40A C41A -3.8(8) . . . . ?
C37A C36A C41A C40A -1.8(6) . . . . ?
C35A C36A C41A C40A 177.0(4) . . . . ?
C39A C40A C41A C36A 2.9(8) . . . . ?
C48A C35A C42A C43A -126.3(4) . . . . ?
C8A C35A C42A C43A -6.0(5) . . . . ?
C36A C35A C42A C43A 112.3(4) . . . . ?
C48A C35A C42A C47A 61.0(5) . . . . ?
C8A C35A C42A C47A -178.7(4) . . . . ?
C36A C35A C42A C47A -60.3(5) . . . . ?
C47A C42A C43A C44A -4.8(7) . . . . ?
C35A C42A C43A C44A -177.7(4) . . . . ?
C42A C43A C44A C45A 0.9(8) . . . . ?
C43A C44A C45A C46A 3.2(8) . . . . ?
C44A C45A C46A C47A -3.0(8) . . . . ?
C45A C46A C47A C42A -1.1(8) . . . . ?
C43A C42A C47A C46A 4.9(7) . . . . ?
C35A C42A C47A C46A 178.3(4) . . . . ?
C42A C35A C48A C53A -32.0(6) . . . . ?
C8A C35A C48A C53A -154.7(5) . . . . ?
C36A C35A C48A C53A 88.0(5) . . . . ?
C42A C35A C48A C49A 151.4(4) . . . . ?
C8A C35A C48A C49A 28.6(5) . . . . ?
C36A C35A C48A C49A -88.7(5) . . . . ?
C53A C48A C49A C50A -3.9(8) . . . . ?
C35A C48A C49A C50A 173.2(5) . . . . ?
C48A C49A C50A C51A 4.8(9) . . . . ?
C49A C50A C51A C52A -3.4(10) . . . . ?
C50A C51A C52A C53A 1.7(11) . . . . ?
C49A C48A C53A C52A 1.9(8) . . . . ?
C35A C48A C53A C52A -174.9(5) . . . . ?
C51A C52A C53A C48A -1.0(10) . . . . ?
C16A C11A C12A C13A 1.0(6) . . . . ?
C10A C11A C12A C13A 174.7(4) . . . . ?
Zr1A C11A C12A C13A 134.3(4) . . . . ?
C11A C12A C13A C14A -2.4(7) . . . . ?
C12A C13A C14A C15A 2.0(7) . . . . ?
C13A C14A C15A C16A -0.4(8) . . . . ?
C14A C15A C16A C11A -0.9(7) . . . . ?
C12A C11A C16A C15A 0.7(7) . . . . ?
C10A C11A C16A C15A -173.0(4) . . . . ?
Zr1A C11A C16A C15A -107.7(5) . . . . ?
C23A C18A C19A C20A -1.3(8) . . . . ?
C17A C18A C19A C20A 177.6(5) . . . . ?
C18A C19A C20A C21A 0.3(9) . . . . ?
C19A C20A C21A C22A 0.9(9) . . . . ?
C20A C21A C22A C23A -1.1(8) . . . . ?
C21A C22A C23A C18A 0.0(8) . . . . ?
C19A C18A C23A C22A 1.1(7) . . . . ?
C17A C18A C23A C22A -177.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1016335'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H59 N O2 Zr'
_chemical_formula_weight         869.26

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   12.3987(11)
_cell_length_b                   10.2035(9)
_cell_length_c                   35.906(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.315(2)
_cell_angle_gamma                90.00
_cell_volume                     4541.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9697
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34011
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16208
_reflns_number_gt                15768
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0135P)²+14.7624P] 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     SHELXL
_refine_ls_extinction_coef       0.00021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16208
_refine_ls_number_parameters     1088
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.163
_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 0.38563(3) 1.01010(4) 0.391069(11) 0.01668(10) Uani 1 1 d . . .
Zr1A Zr 0.92478(4) 0.78145(5) 0.888074(13) 0.02173(11) Uani 1 1 d . . .
N1 N 0.3589(3) 0.8193(4) 0.37442(11) 0.0172(8) Uani 1 1 d . . .
N1A N 0.8957(3) 0.5946(4) 0.86908(11) 0.0221(9) Uani 1 1 d . . .
O1 O 0.2340(2) 1.0365(3) 0.37682(9) 0.0166(7) Uani 1 1 d . . .
O2 O 0.5464(2) 0.9006(4) 0.39843(9) 0.0222(7) Uani 1 1 d . . .
O1A O 0.7730(3) 0.8155(3) 0.87404(9) 0.0226(7) Uani 1 1 d . . .
O2A O 1.0852(3) 0.6646(4) 0.89750(10) 0.0290(8) Uani 1 1 d . . .
C10 C 0.4758(4) 1.1499(5) 0.35337(13) 0.0216(10) Uani 1 1 d . . .
H10A H 0.5469 1.1160 0.3459 0.026 Uiso 1 1 calc R . .
H10B H 0.4327 1.1780 0.3312 0.026 Uiso 1 1 calc R . .
C17 C 0.3868(4) 1.0254(6) 0.45486(13) 0.0280(11) Uani 1 1 d . . .
H17A H 0.4621 1.0259 0.4647 0.034 Uiso 1 1 calc R . .
H17B H 0.3517 1.1081 0.4625 0.034 Uiso 1 1 calc R . .
C11 C 0.4834(4) 1.2514(4) 0.38285(13) 0.0198(10) Uani 1 1 d . . .
C16 C 0.5815(4) 1.2869(6) 0.40076(13) 0.0265(10) Uani 1 1 d . . .
H16A H 0.6470 1.2508 0.3921 0.032 Uiso 1 1 calc R . .
C15 C 0.5849(4) 1.3718(6) 0.43020(15) 0.0312(12) Uani 1 1 d . . .
H15A H 0.6523 1.3929 0.4419 0.037 Uiso 1 1 calc R . .
C14 C 0.4917(5) 1.4271(6) 0.44310(16) 0.0369(14) Uani 1 1 d . . .
H14A H 0.4948 1.4883 0.4630 0.044 Uiso 1 1 calc R . .
C13 C 0.3929(5) 1.3928(6) 0.42680(16) 0.0355(13) Uani 1 1 d . . .
H13A H 0.3279 1.4288 0.4359 0.043 Uiso 1 1 calc R . .
C12 C 0.3900(4) 1.3049(6) 0.39701(14) 0.0290(12) Uani 1 1 d . . .
H12A H 0.3222 1.2810 0.3861 0.035 Uiso 1 1 calc R . .
C18 C 0.3277(4) 0.9115(5) 0.47020(12) 0.0204(10) Uani 1 1 d . . .
C19 C 0.3803(4) 0.7914(6) 0.47805(13) 0.0293(11) Uani 1 1 d . . .
H19A H 0.4550 0.7828 0.4731 0.035 Uiso 1 1 calc R . .
C20 C 0.3258(5) 0.6872(6) 0.49258(15) 0.0359(13) Uani 1 1 d . . .
H20A H 0.3634 0.6078 0.4976 0.043 Uiso 1 1 calc R . .
C21 C 0.2187(5) 0.6952(6) 0.50000(15) 0.0383(14) Uani 1 1 d . . .
H21A H 0.1822 0.6225 0.5104 0.046 Uiso 1 1 calc R . .
C22 C 0.1635(5) 0.8106(6) 0.49216(15) 0.0355(14) Uani 1 1 d . . .
H22A H 0.0889 0.8176 0.4972 0.043 Uiso 1 1 calc R . .
C23 C 0.2177(4) 0.9154(6) 0.47696(14) 0.0269(11) Uani 1 1 d . . .
H23A H 0.1785 0.9929 0.4709 0.032 Uiso 1 1 calc R . .
C9 C 0.1515(3) 0.9649(5) 0.36177(13) 0.0178(10) Uani 1 1 d . . .
C8 C 0.0624(3) 1.0279(5) 0.34509(11) 0.0150(9) Uani 1 1 d . . .
C7 C -0.0205(3) 0.9507(5) 0.33025(13) 0.0174(9) Uani 1 1 d . . .
H7A H -0.0819 0.9927 0.3194 0.021 Uiso 1 1 calc R . .
C6 C -0.0172(3) 0.8142(5) 0.33066(12) 0.0158(10) Uani 1 1 d . . .
C5 C 0.0753(3) 0.7554(5) 0.34633(12) 0.0167(9) Uani 1 1 d . . .
H5A H 0.0813 0.6626 0.3460 0.020 Uiso 1 1 calc R . .
C4 C 0.1590(4) 0.8293(5) 0.36240(12) 0.0175(9) Uani 1 1 d . . .
C3 C 0.2538(4) 0.7591(5) 0.38091(13) 0.0192(10) Uani 1 1 d . . .
H3A H 0.2423 0.7560 0.4081 0.023 Uiso 1 1 calc R . .
H3B H 0.2553 0.6676 0.3717 0.023 Uiso 1 1 calc R . .
C2 C 0.4464(4) 0.7259(5) 0.36971(13) 0.0194(10) Uani 1 1 d . . .
H2A H 0.4495 0.6666 0.3919 0.023 Uiso 1 1 calc R . .
C1 C 0.5509(4) 0.8049(5) 0.36886(13) 0.0224(11) Uani 1 1 d . . .
H1A H 0.6139 0.7465 0.3727 0.027 Uiso 1 1 calc R . .
H1B H 0.5575 0.8492 0.3445 0.027 Uiso 1 1 calc R . .
C24 C 0.6481(4) 0.9669(5) 0.40629(15) 0.0254(11) Uani 1 1 d . . .
H24A H 0.6356 1.0399 0.4238 0.030 Uiso 1 1 calc R . .
H24B H 0.6750 1.0050 0.3829 0.030 Uiso 1 1 calc R . .
C25 C 0.7329(4) 0.8771(5) 0.42276(14) 0.0235(10) Uani 1 1 d . . .
C26 C 0.8400(4) 0.9103(6) 0.41838(15) 0.0268(11) Uani 1 1 d . . .
H26A H 0.8583 0.9874 0.4051 0.032 Uiso 1 1 calc R . .
C27 C 0.9209(4) 0.8303(6) 0.43339(14) 0.0313(13) Uani 1 1 d . . .
H27A H 0.9945 0.8536 0.4307 0.038 Uiso 1 1 calc R . .
C28 C 0.8943(4) 0.7164(6) 0.45236(15) 0.0327(13) Uani 1 1 d . . .
H28A H 0.9497 0.6612 0.4622 0.039 Uiso 1 1 calc R . .
C29 C 0.7879(4) 0.6838(6) 0.45692(15) 0.0336(13) Uani 1 1 d . . .
H29A H 0.7696 0.6058 0.4698 0.040 Uiso 1 1 calc R . .
C30 C 0.7061(4) 0.7661(6) 0.44249(14) 0.0308(12) Uani 1 1 d . . .
H30A H 0.6325 0.7453 0.4463 0.037 Uiso 1 1 calc R . .
C31 C 0.4355(4) 0.6413(5) 0.33428(14) 0.0222(10) Uani 1 1 d . . .
H31A H 0.3713 0.5837 0.3378 0.027 Uiso 1 1 calc R . .
C32 C 0.4121(5) 0.7204(6) 0.29914(15) 0.0343(13) Uani 1 1 d . . .
H32A H 0.4061 0.6611 0.2777 0.051 Uiso 1 1 calc R . .
H32B H 0.4709 0.7828 0.2953 0.051 Uiso 1 1 calc R . .
H32C H 0.3442 0.7683 0.3018 0.051 Uiso 1 1 calc R . .
C33 C 0.5310(4) 0.5506(6) 0.33006(15) 0.0298(12) Uani 1 1 d . . .
H33A H 0.5213 0.4985 0.3073 0.045 Uiso 1 1 calc R . .
H33B H 0.5364 0.4919 0.3516 0.045 Uiso 1 1 calc R . .
H33C H 0.5973 0.6025 0.3285 0.045 Uiso 1 1 calc R . .
C34 C -0.1098(3) 0.7287(5) 0.31498(14) 0.0194(10) Uani 1 1 d . . .
C35 C -0.1999(4) 0.8122(6) 0.29727(16) 0.0318(13) Uani 1 1 d . . .
H35A H -0.2285 0.8719 0.3160 0.048 Uiso 1 1 calc R . .
H35B H -0.2578 0.7549 0.2879 0.048 Uiso 1 1 calc R . .
H35C H -0.1710 0.8631 0.2766 0.048 Uiso 1 1 calc R . .
C36 C -0.0677(4) 0.6368(6) 0.28447(15) 0.0300(12) Uani 1 1 d . . .
H36A H -0.1272 0.5828 0.2747 0.045 Uiso 1 1 calc R . .
H36B H -0.0112 0.5800 0.2951 0.045 Uiso 1 1 calc R . .
H36C H -0.0380 0.6892 0.2643 0.045 Uiso 1 1 calc R . .
C37 C -0.1557(4) 0.6452(5) 0.34625(14) 0.0238(10) Uani 1 1 d . . .
H37A H -0.1827 0.7026 0.3658 0.036 Uiso 1 1 calc R . .
H37B H -0.0988 0.5885 0.3567 0.036 Uiso 1 1 calc R . .
H37C H -0.2149 0.5911 0.3363 0.036 Uiso 1 1 calc R . .
C38 C 0.0652(3) 1.1786(5) 0.33938(13) 0.0182(10) Uani 1 1 d . . .
C39 C 0.0699(3) 1.2535(5) 0.37688(12) 0.0188(10) Uani 1 1 d . . .
C40 C 0.0738(4) 1.1910(5) 0.41132(13) 0.0213(10) Uani 1 1 d . . .
H40A H 0.0726 1.0980 0.4122 0.026 Uiso 1 1 calc R . .
C41 C 0.0793(4) 1.2605(6) 0.44417(13) 0.0290(12) Uani 1 1 d . . .
H41A H 0.0848 1.2152 0.4673 0.035 Uiso 1 1 calc R . .
C42 C 0.0770(4) 1.3969(6) 0.44374(14) 0.0317(12) Uani 1 1 d . . .
H42A H 0.0824 1.4453 0.4663 0.038 Uiso 1 1 calc R . .
C43 C 0.0667(4) 1.4605(6) 0.41006(15) 0.0292(11) Uani 1 1 d . . .
H43A H 0.0634 1.5535 0.4094 0.035 Uiso 1 1 calc R . .
C44 C 0.0610(4) 1.3903(5) 0.37714(14) 0.0246(10) Uani 1 1 d . . .
H44A H 0.0509 1.4358 0.3542 0.030 Uiso 1 1 calc R . .
C45 C -0.0377(4) 1.2254(5) 0.31766(14) 0.0195(10) Uani 1 1 d . . .
C46 C -0.1339(4) 1.2407(5) 0.33672(15) 0.0269(11) Uani 1 1 d . . .
H46A H -0.1352 1.2249 0.3628 0.032 Uiso 1 1 calc R . .
C47 C -0.2278(4) 1.2790(7) 0.31774(16) 0.0345(12) Uani 1 1 d . . .
H47A H -0.2925 1.2903 0.3310 0.041 Uiso 1 1 calc R . .
C48 C -0.2280(4) 1.3006(6) 0.28005(16) 0.0349(13) Uani 1 1 d . . .
H48A H -0.2929 1.3247 0.2672 0.042 Uiso 1 1 calc R . .
C49 C -0.1343(4) 1.2875(7) 0.26101(15) 0.0342(12) Uani 1 1 d . . .
H49A H -0.1336 1.3049 0.2350 0.041 Uiso 1 1 calc R . .
C50 C -0.0388(4) 1.2482(5) 0.27991(14) 0.0261(11) Uani 1 1 d . . .
H50A H 0.0256 1.2372 0.2664 0.031 Uiso 1 1 calc R . .
C51 C 0.1644(4) 1.2053(5) 0.31479(12) 0.0180(9) Uani 1 1 d . . .
C52 C 0.2196(4) 1.3242(5) 0.31476(13) 0.0199(10) Uani 1 1 d . . .
H52A H 0.2015 1.3900 0.3323 0.024 Uiso 1 1 calc R . .
C53 C 0.3009(4) 1.3483(6) 0.28945(14) 0.0267(11) Uani 1 1 d . . .
H53A H 0.3379 1.4299 0.2901 0.032 Uiso 1 1 calc R . .
C54 C 0.3281(4) 1.2551(6) 0.26358(13) 0.0293(12) Uani 1 1 d . . .
H54A H 0.3830 1.2719 0.2462 0.035 Uiso 1 1 calc R . .
C55 C 0.2741(4) 1.1370(6) 0.26331(14) 0.0269(11) Uani 1 1 d . . .
H55A H 0.2925 1.0717 0.2457 0.032 Uiso 1 1 calc R . .
C56 C 0.1935(4) 1.1125(5) 0.28841(13) 0.0227(10) Uani 1 1 d . . .
H56A H 0.1572 1.0305 0.2876 0.027 Uiso 1 1 calc R . .
C10A C 1.0256(4) 0.9134(6) 0.85055(15) 0.0298(12) Uani 1 1 d . . .
H10C H 1.0970 0.8764 0.8447 0.036 Uiso 1 1 calc R . .
H10D H 0.9867 0.9429 0.8277 0.036 Uiso 1 1 calc R . .
C17A C 0.9200(5) 0.7945(6) 0.95200(15) 0.0374(13) Uani 1 1 d . . .
H17C H 0.9933 0.7846 0.9632 0.045 Uiso 1 1 calc R . .
H17D H 0.8899 0.8797 0.9599 0.045 Uiso 1 1 calc R . .
C11A C 1.0293(4) 1.0106(7) 0.87996(14) 0.0317(11) Uani 1 1 d . . .
C16A C 1.1168(5) 1.0275(7) 0.90494(16) 0.0400(14) Uani 1 1 d . . .
H16B H 1.1804 0.9774 0.9015 0.048 Uiso 1 1 calc R . .
C15A C 1.1136(6) 1.1141(9) 0.93413(17) 0.059(2) Uani 1 1 d . . .
H15B H 1.1752 1.1233 0.9501 0.071 Uiso 1 1 calc R . .
C14A C 1.0238(6) 1.1871(8) 0.94063(18) 0.0536(19) Uani 1 1 d . . .
H14B H 1.0225 1.2475 0.9607 0.064 Uiso 1 1 calc R . .
C13A C 0.9342(5) 1.1708(7) 0.91702(18) 0.0431(15) Uani 1 1 d . . .
H13B H 0.8700 1.2184 0.9216 0.052 Uiso 1 1 calc R . .
C12A C 0.9371(5) 1.0871(6) 0.88722(17) 0.0365(14) Uani 1 1 d . . .
H12B H 0.8757 1.0804 0.8710 0.044 Uiso 1 1 calc R . .
C18A C 0.8495(5) 0.6852(6) 0.96328(16) 0.0366(14) Uani 1 1 d . . .
C19A C 0.8885(6) 0.5586(7) 0.97149(16) 0.0436(15) Uani 1 1 d . . .
H19B H 0.9638 0.5424 0.9703 0.052 Uiso 1 1 calc R . .
C20A C 0.8216(7) 0.4583(8) 0.98107(19) 0.057(2) Uani 1 1 d . . .
H20B H 0.8507 0.3739 0.9863 0.069 Uiso 1 1 calc R . .
C21A C 0.7125(8) 0.4790(9) 0.9831(2) 0.077(3) Uani 1 1 d . . .
H21B H 0.6660 0.4096 0.9900 0.092 Uiso 1 1 calc R . .
C22A C 0.6715(8) 0.5999(11) 0.9752(3) 0.104(4) Uani 1 1 d . . .
H22B H 0.5962 0.6153 0.9768 0.125 Uiso 1 1 calc R . .
C23A C 0.7394(6) 0.7001(9) 0.9648(3) 0.074(3) Uani 1 1 d . . .
H23B H 0.7088 0.7827 0.9585 0.089 Uiso 1 1 calc R . .
C9A C 0.6913(4) 0.7509(5) 0.85698(14) 0.0220(10) Uani 1 1 d . . .
C8A C 0.6011(4) 0.8182(5) 0.84143(14) 0.0234(11) Uani 1 1 d . . .
C7A C 0.5195(4) 0.7445(5) 0.82479(16) 0.0278(12) Uani 1 1 d . . .
H7AA H 0.4576 0.7892 0.8152 0.033 Uiso 1 1 calc R . .
C6A C 0.5228(4) 0.6086(6) 0.82128(17) 0.0314(12) Uani 1 1 d . A .
C5A C 0.6123(4) 0.5448(5) 0.83717(16) 0.0266(11) Uani 1 1 d . . .
H5AA H 0.6160 0.4519 0.8359 0.032 Uiso 1 1 calc R . .
C4A C 0.6958(4) 0.6131(5) 0.85472(14) 0.0224(10) Uani 1 1 d . . .
C3A C 0.7881(4) 0.5364(5) 0.87289(14) 0.0233(11) Uani 1 1 d . . .
H3AA H 0.7735 0.5268 0.8998 0.028 Uiso 1 1 calc R . .
H3AB H 0.7889 0.4473 0.8619 0.028 Uiso 1 1 calc R . .
C2A C 0.9828(3) 0.4991(6) 0.86593(13) 0.0215(9) Uani 1 1 d . . .
H2AA H 0.9811 0.4402 0.8882 0.026 Uiso 1 1 calc R . .
C1A C 1.0880(4) 0.5717(6) 0.86701(14) 0.0273(11) Uani 1 1 d . . .
H1AA H 1.1486 0.5096 0.8708 0.033 Uiso 1 1 calc R . .
H1AB H 1.0982 0.6184 0.8432 0.033 Uiso 1 1 calc R . .
C24A C 1.1868(6) 0.7105(9) 0.9112(2) 0.062(2) Uani 1 1 d . . .
H24C H 1.1753 0.7735 0.9317 0.074 Uiso 1 1 calc R . .
H24D H 1.2239 0.7573 0.8910 0.074 Uiso 1 1 calc R . .
C25A C 1.2583(4) 0.5982(5) 0.92542(14) 0.0460(17) Uani 1 1 d G . .
C26A C 1.3630(4) 0.5952(7) 0.91243(15) 0.094(3) Uani 1 1 d GU . .
H26B H 1.3878 0.6632 0.8967 0.113 Uiso 1 1 calc R . .
C27A C 1.4315(4) 0.4925(8) 0.92242(18) 0.103(3) Uani 1 1 d GU . .
H27B H 1.5030 0.4904 0.9135 0.124 Uiso 1 1 calc R . .
C28A C 1.3952(5) 0.3930(6) 0.9454(2) 0.093(3) Uani 1 1 d GU . .
H28B H 1.4420 0.3228 0.9522 0.112 Uiso 1 1 calc R . .
C29A C 1.2905(6) 0.3960(6) 0.95839(19) 0.104(4) Uani 1 1 d GU . .
H29B H 1.2657 0.3280 0.9741 0.125 Uiso 1 1 calc R . .
C30A C 1.2220(4) 0.4987(7) 0.94840(16) 0.090(3) Uani 1 1 d GU . .
H30B H 1.1504 0.5008 0.9573 0.108 Uiso 1 1 calc R . .
C31A C 0.9743(4) 0.4122(5) 0.83034(14) 0.0246(11) Uani 1 1 d . . .
H31B H 0.9076 0.3578 0.8325 0.029 Uiso 1 1 calc R . .
C32A C 0.9617(5) 0.4918(6) 0.79481(14) 0.0353(13) Uani 1 1 d . . .
H32D H 0.9568 0.4325 0.7734 0.053 Uiso 1 1 calc R . .
H32E H 1.0243 0.5495 0.7923 0.053 Uiso 1 1 calc R . .
H32F H 0.8959 0.5448 0.7958 0.053 Uiso 1 1 calc R . .
C33A C 1.0698(4) 0.3167(5) 0.82813(16) 0.0296(12) Uani 1 1 d . . .
H33D H 1.0622 0.2635 0.8055 0.044 Uiso 1 1 calc R . .
H33E H 1.0709 0.2594 0.8500 0.044 Uiso 1 1 calc R . .
H33F H 1.1374 0.3665 0.8275 0.044 Uiso 1 1 calc R . .
C34A C 0.4315(4) 0.5334(6) 0.8012(2) 0.0506(19) Uani 1 1 d D . .
C35A C 0.3245(4) 0.6004(8) 0.8041(2) 0.0518(18) Uani 1 1 d . A .
H35D H 0.2996 0.5938 0.8298 0.078 Uiso 1 1 calc R . .
H35E H 0.2719 0.5583 0.7872 0.078 Uiso 1 1 calc R . .
H35F H 0.3320 0.6930 0.7973 0.078 Uiso 1 1 calc R . .
C36A C 0.4698(10) 0.4697(16) 0.7688(4) 0.048(3) Uani 0.50 1 d PDU A 1
H36D H 0.4974 0.3827 0.7756 0.072 Uiso 0.50 1 calc PR A 1
H36E H 0.5279 0.5218 0.7581 0.072 Uiso 0.50 1 calc PR A 1
H36F H 0.4106 0.4607 0.7504 0.072 Uiso 0.50 1 calc PR A 1
C37A C 0.3999(11) 0.4162(13) 0.8297(4) 0.066(4) Uani 0.60 1 d PDU A 1
H37D H 0.4072 0.4476 0.8554 0.099 Uiso 0.60 1 calc PR A 1
H37E H 0.4484 0.3415 0.8261 0.099 Uiso 0.60 1 calc PR A 1
H37F H 0.3253 0.3888 0.8246 0.099 Uiso 0.60 1 calc PR A 1
C36B C 0.4419(8) 0.5687(15) 0.7552(3) 0.039(3) Uani 0.50 1 d PD A 2
H36G H 0.4655 0.6597 0.7524 0.059 Uiso 0.50 1 calc PR A 2
H36H H 0.3716 0.5568 0.7427 0.059 Uiso 0.50 1 calc PR A 2
H36I H 0.4948 0.5099 0.7441 0.059 Uiso 0.50 1 calc PR A 2
C37B C 0.4402(11) 0.3912(14) 0.7980(4) 0.033(3) Uani 0.40 1 d PU A 2
H37G H 0.4358 0.3515 0.8228 0.050 Uiso 0.40 1 calc PR A 2
H37H H 0.5094 0.3685 0.7870 0.050 Uiso 0.40 1 calc PR A 2
H37I H 0.3811 0.3580 0.7820 0.050 Uiso 0.40 1 calc PR A 2
C38A C 0.5920(4) 0.9694(5) 0.84478(15) 0.0214(11) Uani 1 1 d . . .
C39A C 0.5999(4) 1.0052(7) 0.88667(13) 0.0292(11) Uani 1 1 d . . .
C40A C 0.5453(6) 0.9278(7) 0.91217(17) 0.0436(16) Uani 1 1 d . . .
H40B H 0.5097 0.8506 0.9037 0.052 Uiso 1 1 calc R . .
C41A C 0.5417(7) 0.9606(8) 0.94964(19) 0.057(2) Uani 1 1 d . . .
H41B H 0.5039 0.9059 0.9663 0.068 Uiso 1 1 calc R . .
C42A C 0.5917(7) 1.0705(9) 0.96263(19) 0.062(2) Uani 1 1 d . . .
H42B H 0.5880 1.0938 0.9882 0.074 Uiso 1 1 calc R . .
C43A C 0.6475(5) 1.1471(9) 0.93849(19) 0.056(2) Uani 1 1 d . . .
H43B H 0.6832 1.2238 0.9473 0.067 Uiso 1 1 calc R . .
C44A C 0.6522(5) 1.1135(7) 0.90127(17) 0.0428(15) Uani 1 1 d . . .
H44B H 0.6929 1.1671 0.8851 0.051 Uiso 1 1 calc R . .
C45A C 0.4824(3) 1.0171(5) 0.82815(13) 0.0213(9) Uani 1 1 d . . .
C46A C 0.3957(4) 1.0541(6) 0.84969(16) 0.0312(12) Uani 1 1 d . . .
H46B H 0.4032 1.0547 0.8761 0.037 Uiso 1 1 calc R . .
C47A C 0.2990(4) 1.0899(6) 0.83299(18) 0.0341(13) Uani 1 1 d . . .
H47B H 0.2408 1.1155 0.8481 0.041 Uiso 1 1 calc R . .
C48A C 0.2851(4) 1.0894(5) 0.79527(17) 0.0321(13) Uani 1 1 d . . .
H48B H 0.2174 1.1124 0.7842 0.038 Uiso 1 1 calc R . .
C49A C 0.3698(4) 1.0552(5) 0.77342(16) 0.0285(11) Uani 1 1 d . . .
H49B H 0.3613 1.0561 0.7471 0.034 Uiso 1 1 calc R . .
C50A C 0.4671(4) 1.0197(6) 0.78965(14) 0.0268(10) Uani 1 1 d . . .
H50B H 0.5252 0.9963 0.7742 0.032 Uiso 1 1 calc R . .
C51A C 0.6792(4) 1.0372(5) 0.82128(12) 0.0205(10) Uani 1 1 d . . .
C52A C 0.6713(4) 1.1739(5) 0.81647(15) 0.0241(11) Uani 1 1 d . . .
H52B H 0.6186 1.2215 0.8297 0.029 Uiso 1 1 calc R . .
C53A C 0.7393(4) 1.2403(5) 0.79276(15) 0.0283(12) Uani 1 1 d . . .
H53B H 0.7326 1.3325 0.7898 0.034 Uiso 1 1 calc R . .
C54A C 0.8166(4) 1.1725(6) 0.77337(14) 0.0269(11) Uani 1 1 d . . .
H54B H 0.8632 1.2174 0.7570 0.032 Uiso 1 1 calc R . .
C55A C 0.8252(4) 1.0384(5) 0.77816(13) 0.0264(11) Uani 1 1 d . . .
H55B H 0.8784 0.9912 0.7651 0.032 Uiso 1 1 calc R . .
C56A C 0.7574(4) 0.9718(5) 0.80177(13) 0.0236(11) Uani 1 1 d . . .
H56B H 0.7649 0.8796 0.8046 0.028 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 1.956(3) . ?
Zr1 N1 2.062(4) . ?
Zr1 C10 2.277(5) . ?
Zr1 C17 2.296(5) . ?
Zr1 O2 2.296(3) . ?
Zr1 C11 2.764(5) . ?
Zr1A O1A 1.968(3) . ?
Zr1A N1A 2.054(4) . ?
Zr1A C10A 2.295(5) . ?
Zr1A C17A 2.301(5) . ?
Zr1A O2A 2.337(4) . ?
Zr1A C11A 2.692(6) . ?
N1 C2 1.456(6) . ?
N1 C3 1.464(6) . ?
N1A C2A 1.461(6) . ?
N1A C3A 1.469(6) . ?
O1 C9 1.359(5) . ?
O2 C1 1.444(6) . ?
O2 C24 1.453(6) . ?
O1A C9A 1.344(6) . ?
O2A C24A 1.420(8) . ?
O2A C1A 1.449(6) . ?
C10 C11 1.482(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C17 C18 1.487(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C11 C12 1.388(7) . ?
C11 C16 1.409(7) . ?
C16 C15 1.367(8) . ?
C16 H16A 0.9500 . ?
C15 C14 1.376(8) . ?
C15 H15A 0.9500 . ?
C14 C13 1.390(8) . ?
C14 H14A 0.9500 . ?
C13 C12 1.396(8) . ?
C13 H13A 0.9500 . ?
C12 H12A 0.9500 . ?
C18 C23 1.391(7) . ?
C18 C19 1.414(8) . ?
C19 C20 1.369(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.363(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(8) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C9 C4 1.387(7) . ?
C9 C8 1.402(6) . ?
C8 C7 1.392(6) . ?
C8 C38 1.552(7) . ?
C7 C6 1.393(7) . ?
C7 H7A 0.9500 . ?
C6 C5 1.401(6) . ?
C6 C34 1.538(6) . ?
C5 C4 1.396(6) . ?
C5 H5A 0.9500 . ?
C4 C3 1.516(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.527(7) . ?
C2 C31 1.541(7) . ?
C2 H2A 1.0000 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C24 C25 1.505(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.380(8) . ?
C25 C26 1.383(7) . ?
C26 C27 1.392(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.390(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.374(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.406(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C33 1.514(7) . ?
C31 C32 1.520(7) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C37 1.530(7) . ?
C34 C35 1.531(7) . ?
C34 C36 1.542(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.548(6) . ?
C38 C51 1.554(6) . ?
C38 C45 1.555(6) . ?
C39 C40 1.391(7) . ?
C39 C44 1.400(8) . ?
C40 C41 1.377(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.392(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.376(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.382(7) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C50 1.375(7) . ?
C45 C46 1.397(7) . ?
C46 C47 1.392(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.371(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.368(8) . ?
C48 H48A 0.9500 . ?
C49 C50 1.410(7) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C56 1.392(7) . ?
C51 C52 1.393(7) . ?
C52 C53 1.394(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.377(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.378(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.384(7) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C10A C11A 1.448(8) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C17A C18A 1.480(8) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C11A C16A 1.402(7) . ?
C11A C12A 1.413(9) . ?
C16A C15A 1.372(10) . ?
C16A H16B 0.9500 . ?
C15A C14A 1.364(11) . ?
C15A H15B 0.9500 . ?
C14A C13A 1.392(9) . ?
C14A H14B 0.9500 . ?
C13A C12A 1.370(9) . ?
C13A H13B 0.9500 . ?
C12A H12B 0.9500 . ?
C18A C23A 1.377(10) . ?
C18A C19A 1.408(10) . ?
C19A C20A 1.366(10) . ?
C19A H19B 0.9500 . ?
C20A C21A 1.373(12) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.362(15) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.381(13) . ?
C22A H22B 0.9500 . ?
C23A H23B 0.9500 . ?
C9A C4A 1.409(7) . ?
C9A C8A 1.416(7) . ?
C8A C7A 1.385(7) . ?
C8A C38A 1.552(7) . ?
C7A C6A 1.393(8) . ?
C7A H7AA 0.9500 . ?
C6A C5A 1.397(7) . ?
C6A C34A 1.534(8) . ?
C5A C4A 1.388(7) . ?
C5A H5AA 0.9500 . ?
C4A C3A 1.521(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C2A C1A 1.500(7) . ?
C2A C31A 1.557(7) . ?
C2A H2AA 1.0000 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C24A C25A 1.529(10) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26B 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27B 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28B 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29B 0.9500 . ?
C30A H30B 0.9500 . ?
C31A C32A 1.517(7) . ?
C31A C33A 1.537(7) . ?
C31A H31B 1.0000 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A C36A 1.423(12) . ?
C34A C37B 1.460(16) . ?
C34A C35A 1.498(8) . ?
C34A C37A 1.628(11) . ?
C34A C36B 1.696(12) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C36B H36G 0.9800 . ?
C36B H36H 0.9800 . ?
C36B H36I 0.9800 . ?
C37B H37G 0.9800 . ?
C37B H37H 0.9800 . ?
C37B H37I 0.9800 . ?
C38A C39A 1.549(7) . ?
C38A C51A 1.550(7) . ?
C38A C45A 1.551(6) . ?
C39A C44A 1.379(9) . ?
C39A C40A 1.396(8) . ?
C40A C41A 1.388(9) . ?
C40A H40B 0.9500 . ?
C41A C42A 1.360(12) . ?
C41A H41B 0.9500 . ?
C42A C43A 1.367(12) . ?
C42A H42B 0.9500 . ?
C43A C44A 1.382(8) . ?
C43A H43B 0.9500 . ?
C44A H44B 0.9500 . ?
C45A C46A 1.391(7) . ?
C45A C50A 1.391(7) . ?
C46A C47A 1.377(7) . ?
C46A H46B 0.9500 . ?
C47A C48A 1.361(8) . ?
C47A H47B 0.9500 . ?
C48A C49A 1.370(8) . ?
C48A H48B 0.9500 . ?
C49A C50A 1.377(7) . ?
C49A H49B 0.9500 . ?
C50A H50B 0.9500 . ?
C51A C56A 1.381(7) . ?
C51A C52A 1.409(7) . ?
C52A C53A 1.388(7) . ?
C52A H52B 0.9500 . ?
C53A C54A 1.384(7) . ?
C53A H53B 0.9500 . ?
C54A C55A 1.384(8) . ?
C54A H54B 0.9500 . ?
C55A C56A 1.385(7) . ?
C55A H55B 0.9500 . ?
C56A H56B 0.9500 . ?

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 N1 84.66(14) . . ?
O1 Zr1 C10 103.91(16) . . ?
N1 Zr1 C10 119.81(16) . . ?
O1 Zr1 C17 103.63(16) . . ?
N1 Zr1 C17 110.55(18) . . ?
C10 Zr1 C17 123.94(18) . . ?
O1 Zr1 O2 157.56(13) . . ?
N1 Zr1 O2 72.96(13) . . ?
C10 Zr1 O2 86.36(16) . . ?
C17 Zr1 O2 86.14(16) . . ?
O1 Zr1 C11 105.72(14) . . ?
N1 Zr1 C11 151.48(15) . . ?
C10 Zr1 C11 32.41(16) . . ?
C17 Zr1 C11 93.05(17) . . ?
O2 Zr1 C11 93.67(13) . . ?
O1A Zr1A N1A 85.37(15) . . ?
O1A Zr1A C10A 106.05(17) . . ?
N1A Zr1A C10A 116.33(19) . . ?
O1A Zr1A C17A 101.48(19) . . ?
N1A Zr1A C17A 112.1(2) . . ?
C10A Zr1A C17A 125.3(2) . . ?
O1A Zr1A O2A 158.90(14) . . ?
N1A Zr1A O2A 73.57(14) . . ?
C10A Zr1A O2A 84.89(17) . . ?
C17A Zr1A O2A 85.78(19) . . ?
O1A Zr1A C11A 106.17(16) . . ?
N1A Zr1A C11A 148.38(17) . . ?
C10A Zr1A C11A 32.54(18) . . ?
C17A Zr1A C11A 94.64(19) . . ?
O2A Zr1A C11A 92.78(17) . . ?
C2 N1 C3 114.4(4) . . ?
C2 N1 Zr1 122.4(3) . . ?
C3 N1 Zr1 119.2(3) . . ?
C2A N1A C3A 114.3(4) . . ?
C2A N1A Zr1A 121.3(3) . . ?
C3A N1A Zr1A 119.8(3) . . ?
C9 O1 Zr1 137.7(3) . . ?
C1 O2 C24 114.2(4) . . ?
C1 O2 Zr1 107.0(2) . . ?
C24 O2 Zr1 122.9(3) . . ?
C9A O1A Zr1A 137.4(3) . . ?
C24A O2A C1A 116.2(5) . . ?
C24A O2A Zr1A 128.8(4) . . ?
C1A O2A Zr1A 105.0(3) . . ?
C11 C10 Zr1 92.2(3) . . ?
C11 C10 H10A 113.3 . . ?
Zr1 C10 H10A 113.3 . . ?
C11 C10 H10B 113.3 . . ?
Zr1 C10 H10B 113.3 . . ?
H10A C10 H10B 110.6 . . ?
C18 C17 Zr1 108.9(3) . . ?
C18 C17 H17A 109.9 . . ?
Zr1 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
Zr1 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C12 C11 C16 116.8(5) . . ?
C12 C11 C10 119.7(4) . . ?
C16 C11 C10 123.1(4) . . ?
C12 C11 Zr1 86.5(3) . . ?
C16 C11 Zr1 123.8(3) . . ?
C10 C11 Zr1 55.4(2) . . ?
C15 C16 C11 121.8(5) . . ?
C15 C16 H16A 119.1 . . ?
C11 C16 H16A 119.1 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C23 C18 C19 116.1(5) . . ?
C23 C18 C17 122.4(5) . . ?
C19 C18 C17 121.5(4) . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 119.3(6) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C18 122.3(5) . . ?
C22 C23 H23A 118.9 . . ?
C18 C23 H23A 118.9 . . ?
O1 C9 C4 118.7(4) . . ?
O1 C9 C8 120.1(4) . . ?
C4 C9 C8 121.1(4) . . ?
C7 C8 C9 118.2(4) . . ?
C7 C8 C38 122.0(4) . . ?
C9 C8 C38 119.4(4) . . ?
C8 C7 C6 122.7(4) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 C34 122.8(4) . . ?
C5 C6 C34 120.1(4) . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C9 C4 C5 118.9(4) . . ?
C9 C4 C3 121.9(4) . . ?
C5 C4 C3 119.2(4) . . ?
N1 C3 C4 114.6(4) . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
N1 C2 C1 107.0(4) . . ?
N1 C2 C31 114.3(4) . . ?
C1 C2 C31 109.7(4) . . ?
N1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C31 C2 H2A 108.6 . . ?
O2 C1 C2 107.2(4) . . ?
O2 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O2 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
O2 C24 C25 112.8(4) . . ?
O2 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
O2 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C30 C25 C26 120.1(5) . . ?
C30 C25 C24 121.8(5) . . ?
C26 C25 C24 118.0(5) . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 119.8(6) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C25 C30 C29 119.9(5) . . ?
C25 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C33 C31 C32 112.1(4) . . ?
C33 C31 C2 111.8(4) . . ?
C32 C31 C2 113.5(4) . . ?
C33 C31 H31A 106.2 . . ?
C32 C31 H31A 106.2 . . ?
C2 C31 H31A 106.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C34 C35 109.5(4) . . ?
C37 C34 C6 109.5(4) . . ?
C35 C34 C6 111.6(4) . . ?
C37 C34 C36 108.7(4) . . ?
C35 C34 C36 107.4(4) . . ?
C6 C34 C36 110.1(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C8 112.0(4) . . ?
C39 C38 C51 113.2(4) . . ?
C8 C38 C51 105.6(4) . . ?
C39 C38 C45 107.4(4) . . ?
C8 C38 C45 110.5(4) . . ?
C51 C38 C45 108.2(4) . . ?
C40 C39 C44 116.9(4) . . ?
C40 C39 C38 123.2(4) . . ?
C44 C39 C38 119.8(4) . . ?
C41 C40 C39 121.7(5) . . ?
C41 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C43 C42 C41 118.9(5) . . ?
C43 C42 H42A 120.6 . . ?
C41 C42 H42A 120.6 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C43 C44 C39 121.3(5) . . ?
C43 C44 H44A 119.3 . . ?
C39 C44 H44A 119.3 . . ?
C50 C45 C46 118.3(4) . . ?
C50 C45 C38 122.4(4) . . ?
C46 C45 C38 119.2(4) . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C45 C50 C49 120.8(5) . . ?
C45 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C56 C51 C52 117.2(4) . . ?
C56 C51 C38 119.2(4) . . ?
C52 C51 C38 123.2(4) . . ?
C51 C52 C53 121.1(5) . . ?
C51 C52 H52A 119.4 . . ?
C53 C52 H52A 119.4 . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C53 C54 C55 118.9(5) . . ?
C53 C54 H54A 120.6 . . ?
C55 C54 H54A 120.6 . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 H55A 119.6 . . ?
C56 C55 H55A 119.6 . . ?
C55 C56 C51 121.5(5) . . ?
C55 C56 H56A 119.2 . . ?
C51 C56 H56A 119.2 . . ?
C11A C10A Zr1A 89.0(3) . . ?
C11A C10A H10C 113.8 . . ?
Zr1A C10A H10C 113.8 . . ?
C11A C10A H10D 113.8 . . ?
Zr1A C10A H10D 113.8 . . ?
H10C C10A H10D 111.0 . . ?
C18A C17A Zr1A 105.0(4) . . ?
C18A C17A H17C 110.8 . . ?
Zr1A C17A H17C 110.8 . . ?
C18A C17A H17D 110.8 . . ?
Zr1A C17A H17D 110.8 . . ?
H17C C17A H17D 108.8 . . ?
C16A C11A C12A 115.5(6) . . ?
C16A C11A C10A 124.2(6) . . ?
C12A C11A C10A 120.1(5) . . ?
C16A C11A Zr1A 113.9(4) . . ?
C12A C11A Zr1A 93.8(3) . . ?
C10A C11A Zr1A 58.5(3) . . ?
C15A C16A C11A 122.2(6) . . ?
C15A C16A H16B 118.9 . . ?
C11A C16A H16B 118.9 . . ?
C14A C15A C16A 121.3(6) . . ?
C14A C15A H15B 119.3 . . ?
C16A C15A H15B 119.3 . . ?
C15A C14A C13A 118.3(7) . . ?
C15A C14A H14B 120.9 . . ?
C13A C14A H14B 120.9 . . ?
C12A C13A C14A 121.0(6) . . ?
C12A C13A H13B 119.5 . . ?
C14A C13A H13B 119.5 . . ?
C13A C12A C11A 121.6(6) . . ?
C13A C12A H12B 119.2 . . ?
C11A C12A H12B 119.2 . . ?
C23A C18A C19A 115.4(6) . . ?
C23A C18A C17A 121.4(7) . . ?
C19A C18A C17A 123.2(6) . . ?
C20A C19A C18A 122.2(7) . . ?
C20A C19A H19B 118.9 . . ?
C18A C19A H19B 118.9 . . ?
C19A C20A C21A 120.2(8) . . ?
C19A C20A H20B 119.9 . . ?
C21A C20A H20B 119.9 . . ?
C22A C21A C20A 119.5(8) . . ?
C22A C21A H21B 120.2 . . ?
C20A C21A H21B 120.2 . . ?
C21A C22A C23A 120.0(9) . . ?
C21A C22A H22B 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C18A C23A C22A 122.7(9) . . ?
C18A C23A H23B 118.6 . . ?
C22A C23A H23B 118.6 . . ?
O1A C9A C4A 119.0(4) . . ?
O1A C9A C8A 121.4(5) . . ?
C4A C9A C8A 119.5(5) . . ?
C7A C8A C9A 118.0(5) . . ?
C7A C8A C38A 121.3(5) . . ?
C9A C8A C38A 120.6(5) . . ?
C8A C7A C6A 123.8(5) . . ?
C8A C7A H7AA 118.1 . . ?
C6A C7A H7AA 118.1 . . ?
C7A C6A C5A 116.9(5) . . ?
C7A C6A C34A 121.2(5) . . ?
C5A C6A C34A 122.0(5) . . ?
C4A C5A C6A 121.9(5) . . ?
C4A C5A H5AA 119.0 . . ?
C6A C5A H5AA 119.0 . . ?
C5A C4A C9A 119.8(5) . . ?
C5A C4A C3A 118.8(5) . . ?
C9A C4A C3A 121.3(5) . . ?
N1A C3A C4A 115.3(4) . . ?
N1A C3A H3AA 108.5 . . ?
C4A C3A H3AA 108.5 . . ?
N1A C3A H3AB 108.5 . . ?
C4A C3A H3AB 108.5 . . ?
H3AA C3A H3AB 107.5 . . ?
N1A C2A C1A 108.2(5) . . ?
N1A C2A C31A 114.0(4) . . ?
C1A C2A C31A 110.2(4) . . ?
N1A C2A H2AA 108.1 . . ?
C1A C2A H2AA 108.1 . . ?
C31A C2A H2AA 108.1 . . ?
O2A C1A C2A 107.9(4) . . ?
O2A C1A H1AA 110.1 . . ?
C2A C1A H1AA 110.1 . . ?
O2A C1A H1AB 110.1 . . ?
C2A C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.4 . . ?
O2A C24A C25A 111.8(6) . . ?
O2A C24A H24C 109.3 . . ?
C25A C24A H24C 109.3 . . ?
O2A C24A H24D 109.3 . . ?
C25A C24A H24D 109.3 . . ?
H24C C24A H24D 107.9 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A C24A 116.3(5) . . ?
C30A C25A C24A 123.6(5) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26B 120.0 . . ?
C25A C26A H26B 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27B 120.0 . . ?
C28A C27A H27B 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28B 120.0 . . ?
C27A C28A H28B 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29B 120.0 . . ?
C30A C29A H29B 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30B 120.0 . . ?
C25A C30A H30B 120.0 . . ?
C32A C31A C33A 111.1(4) . . ?
C32A C31A C2A 112.9(5) . . ?
C33A C31A C2A 111.4(4) . . ?
C32A C31A H31B 107.0 . . ?
C33A C31A H31B 107.0 . . ?
C2A C31A H31B 107.0 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C36A C34A C37B 56.9(9) . . ?
C36A C34A C35A 125.4(8) . . ?
C37B C34A C35A 121.8(7) . . ?
C36A C34A C6A 110.9(7) . . ?
C37B C34A C6A 118.6(7) . . ?
C35A C34A C6A 112.5(5) . . ?
C36A C34A C37A 105.5(10) . . ?
C37B C34A C37A 48.5(8) . . ?
C35A C34A C37A 93.7(7) . . ?
C6A C34A C37A 104.9(7) . . ?
C36A C34A C36B 43.0(8) . . ?
C37B C34A C36B 97.3(9) . . ?
C35A C34A C36B 93.4(6) . . ?
C6A C34A C36B 106.2(6) . . ?
C37A C34A C36B 142.4(8) . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C34A C37A H37D 109.5 . . ?
C34A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C34A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C34A C36B H36G 109.5 . . ?
C34A C36B H36H 109.5 . . ?
H36G C36B H36H 109.5 . . ?
C34A C36B H36I 109.5 . . ?
H36G C36B H36I 109.5 . . ?
H36H C36B H36I 109.5 . . ?
C34A C37B H37G 109.5 . . ?
C34A C37B H37H 109.5 . . ?
H37G C37B H37H 109.5 . . ?
C34A C37B H37I 109.5 . . ?
H37G C37B H37I 109.5 . . ?
H37H C37B H37I 109.5 . . ?
C39A C38A C51A 113.2(4) . . ?
C39A C38A C45A 109.6(4) . . ?
C51A C38A C45A 105.4(4) . . ?
C39A C38A C8A 107.9(4) . . ?
C51A C38A C8A 110.4(4) . . ?
C45A C38A C8A 110.3(4) . . ?
C44A C39A C40A 115.7(5) . . ?
C44A C39A C38A 125.3(5) . . ?
C40A C39A C38A 118.9(6) . . ?
C41A C40A C39A 121.8(7) . . ?
C41A C40A H40B 119.1 . . ?
C39A C40A H40B 119.1 . . ?
C42A C41A C40A 120.4(7) . . ?
C42A C41A H41B 119.8 . . ?
C40A C41A H41B 119.8 . . ?
C41A C42A C43A 119.2(6) . . ?
C41A C42A H42B 120.4 . . ?
C43A C42A H42B 120.4 . . ?
C42A C43A C44A 120.3(8) . . ?
C42A C43A H43B 119.9 . . ?
C44A C43A H43B 119.9 . . ?
C39A C44A C43A 122.5(7) . . ?
C39A C44A H44B 118.7 . . ?
C43A C44A H44B 118.7 . . ?
C46A C45A C50A 117.3(4) . . ?
C46A C45A C38A 123.6(4) . . ?
C50A C45A C38A 119.1(4) . . ?
C47A C46A C45A 120.4(5) . . ?
C47A C46A H46B 119.8 . . ?
C45A C46A H46B 119.8 . . ?
C48A C47A C46A 121.4(5) . . ?
C48A C47A H47B 119.3 . . ?
C46A C47A H47B 119.3 . . ?
C47A C48A C49A 119.3(5) . . ?
C47A C48A H48B 120.3 . . ?
C49A C48A H48B 120.3 . . ?
C48A C49A C50A 120.0(5) . . ?
C48A C49A H49B 120.0 . . ?
C50A C49A H49B 120.0 . . ?
C49A C50A C45A 121.6(5) . . ?
C49A C50A H50B 119.2 . . ?
C45A C50A H50B 119.2 . . ?
C56A C51A C52A 117.7(5) . . ?
C56A C51A C38A 124.5(4) . . ?
C52A C51A C38A 117.5(4) . . ?
C53A C52A C51A 121.1(5) . . ?
C53A C52A H52B 119.4 . . ?
C51A C52A H52B 119.4 . . ?
C54A C53A C52A 120.1(5) . . ?
C54A C53A H53B 119.9 . . ?
C52A C53A H53B 119.9 . . ?
C55A C54A C53A 119.0(5) . . ?
C55A C54A H54B 120.5 . . ?
C53A C54A H54B 120.5 . . ?
C54A C55A C56A 121.0(5) . . ?
C54A C55A H55B 119.5 . . ?
C56A C55A H55B 119.5 . . ?
C51A C56A C55A 121.1(5) . . ?
C51A C56A H56B 119.5 . . ?
C55A C56A H56B 119.5 . . ?

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

O1 Zr1 N1 C2 168.5(3) . . . . ?
C10 Zr1 N1 C2 65.6(4) . . . . ?
C17 Zr1 N1 C2 -88.9(4) . . . . ?
O2 Zr1 N1 C2 -9.8(3) . . . . ?
C11 Zr1 N1 C2 55.1(5) . . . . ?
O1 Zr1 N1 C3 -35.3(3) . . . . ?
C10 Zr1 N1 C3 -138.3(3) . . . . ?
C17 Zr1 N1 C3 67.2(3) . . . . ?
O2 Zr1 N1 C3 146.3(3) . . . . ?
C11 Zr1 N1 C3 -148.8(3) . . . . ?
O1A Zr1A N1A C2A 172.7(4) . . . . ?
C10A Zr1A N1A C2A 67.0(4) . . . . ?
C17A Zr1A N1A C2A -86.8(4) . . . . ?
O2A Zr1A N1A C2A -8.5(3) . . . . ?
C11A Zr1A N1A C2A 59.0(5) . . . . ?
O1A Zr1A N1A C3A -32.5(3) . . . . ?
C10A Zr1A N1A C3A -138.1(3) . . . . ?
C17A Zr1A N1A C3A 68.0(4) . . . . ?
O2A Zr1A N1A C3A 146.3(4) . . . . ?
C11A Zr1A N1A C3A -146.2(3) . . . . ?
N1 Zr1 O1 C9 -2.3(4) . . . . ?
C10 Zr1 O1 C9 117.1(4) . . . . ?
C17 Zr1 O1 C9 -112.2(4) . . . . ?
O2 Zr1 O1 C9 1.8(7) . . . . ?
C11 Zr1 O1 C9 150.7(4) . . . . ?
O1 Zr1 O2 C1 29.8(5) . . . . ?
N1 Zr1 O2 C1 34.1(3) . . . . ?
C10 Zr1 O2 C1 -88.6(3) . . . . ?
C17 Zr1 O2 C1 146.9(3) . . . . ?
C11 Zr1 O2 C1 -120.2(3) . . . . ?
O1 Zr1 O2 C24 164.9(4) . . . . ?
N1 Zr1 O2 C24 169.2(4) . . . . ?
C10 Zr1 O2 C24 46.4(4) . . . . ?
C17 Zr1 O2 C24 -78.0(4) . . . . ?
C11 Zr1 O2 C24 14.8(4) . . . . ?
N1A Zr1A O1A C9A -5.2(5) . . . . ?
C10A Zr1A O1A C9A 110.9(5) . . . . ?
C17A Zr1A O1A C9A -116.9(5) . . . . ?
O2A Zr1A O1A C9A -8.4(7) . . . . ?
C11A Zr1A O1A C9A 144.8(4) . . . . ?
N1A Zr1A O2A C24A 176.2(5) . . . . ?
C10A Zr1A O2A C24A 56.8(5) . . . . ?
C17A Zr1A O2A C24A -69.3(5) . . . . ?
C11A Zr1A O2A C24A 25.2(5) . . . . ?
O1A Zr1A O2A C1A 36.2(6) . . . . ?
N1A Zr1A O2A C1A 32.9(3) . . . . ?
C10A Zr1A O2A C1A -86.5(3) . . . . ?
C17A Zr1A O2A C1A 147.5(3) . . . . ?
C11A Zr1A O2A C1A -118.1(3) . . . . ?
O1 Zr1 C10 C11 97.5(3) . . . . ?
N1 Zr1 C10 C11 -170.7(3) . . . . ?
C17 Zr1 C10 C11 -19.8(4) . . . . ?
O2 Zr1 C10 C11 -102.7(3) . . . . ?
O1 Zr1 C17 C18 67.6(4) . . . . ?
N1 Zr1 C17 C18 -21.8(4) . . . . ?
C10 Zr1 C17 C18 -175.0(3) . . . . ?
O2 Zr1 C17 C18 -92.0(4) . . . . ?
C11 Zr1 C17 C18 174.5(3) . . . . ?
Zr1 C10 C11 C12 -61.4(5) . . . . ?
Zr1 C10 C11 C16 110.9(4) . . . . ?
O1 Zr1 C11 C12 38.9(3) . . . . ?
N1 Zr1 C11 C12 147.3(3) . . . . ?
C10 Zr1 C11 C12 130.2(4) . . . . ?
C17 Zr1 C11 C12 -66.2(3) . . . . ?
O2 Zr1 C11 C12 -152.5(3) . . . . ?
O1 Zr1 C11 C16 159.1(4) . . . . ?
N1 Zr1 C11 C16 -92.5(5) . . . . ?
C10 Zr1 C11 C16 -109.7(5) . . . . ?
C17 Zr1 C11 C16 54.0(4) . . . . ?
O2 Zr1 C11 C16 -32.4(4) . . . . ?
O1 Zr1 C11 C10 -91.3(3) . . . . ?
N1 Zr1 C11 C10 17.1(5) . . . . ?
C17 Zr1 C11 C10 163.6(3) . . . . ?
O2 Zr1 C11 C10 77.3(3) . . . . ?
C12 C11 C16 C15 -1.3(8) . . . . ?
C10 C11 C16 C15 -173.8(5) . . . . ?
Zr1 C11 C16 C15 -106.0(6) . . . . ?
C11 C16 C15 C14 -0.8(9) . . . . ?
C16 C15 C14 C13 2.1(9) . . . . ?
C15 C14 C13 C12 -1.4(9) . . . . ?
C16 C11 C12 C13 2.0(8) . . . . ?
C10 C11 C12 C13 174.7(5) . . . . ?
Zr1 C11 C12 C13 128.3(5) . . . . ?
C14 C13 C12 C11 -0.7(9) . . . . ?
Zr1 C17 C18 C23 -91.3(5) . . . . ?
Zr1 C17 C18 C19 87.3(5) . . . . ?
C23 C18 C19 C20 -2.0(7) . . . . ?
C17 C18 C19 C20 179.2(5) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C21 C22 C23 C18 -2.2(8) . . . . ?
C19 C18 C23 C22 3.1(7) . . . . ?
C17 C18 C23 C22 -178.2(5) . . . . ?
Zr1 O1 C9 C4 18.0(7) . . . . ?
Zr1 O1 C9 C8 -160.3(3) . . . . ?
O1 C9 C8 C7 -179.6(4) . . . . ?
C4 C9 C8 C7 2.2(7) . . . . ?
O1 C9 C8 C38 7.9(6) . . . . ?
C4 C9 C8 C38 -170.4(4) . . . . ?
C9 C8 C7 C6 -1.4(7) . . . . ?
C38 C8 C7 C6 171.0(4) . . . . ?
C8 C7 C6 C5 -1.1(7) . . . . ?
C8 C7 C6 C34 178.7(4) . . . . ?
C7 C6 C5 C4 2.8(7) . . . . ?
C34 C6 C5 C4 -177.1(4) . . . . ?
O1 C9 C4 C5 -178.8(4) . . . . ?
C8 C9 C4 C5 -0.6(7) . . . . ?
O1 C9 C4 C3 2.9(7) . . . . ?
C8 C9 C4 C3 -178.9(4) . . . . ?
C6 C5 C4 C9 -2.0(7) . . . . ?
C6 C5 C4 C3 176.4(4) . . . . ?
C2 N1 C3 C4 -142.6(4) . . . . ?
Zr1 N1 C3 C4 59.4(5) . . . . ?
C9 C4 C3 N1 -41.1(6) . . . . ?
C5 C4 C3 N1 140.6(4) . . . . ?
C3 N1 C2 C1 -172.1(4) . . . . ?
Zr1 N1 C2 C1 -14.9(5) . . . . ?
C3 N1 C2 C31 66.3(5) . . . . ?
Zr1 N1 C2 C31 -136.6(3) . . . . ?
C24 O2 C1 C2 168.5(4) . . . . ?
Zr1 O2 C1 C2 -52.0(4) . . . . ?
N1 C2 C1 O2 44.2(5) . . . . ?
C31 C2 C1 O2 168.7(4) . . . . ?
C1 O2 C24 C25 -67.7(5) . . . . ?
Zr1 O2 C24 C25 160.1(3) . . . . ?
O2 C24 C25 C30 -25.9(7) . . . . ?
O2 C24 C25 C26 155.6(5) . . . . ?
C30 C25 C26 C27 1.0(8) . . . . ?
C24 C25 C26 C27 179.6(5) . . . . ?
C25 C26 C27 C28 0.8(8) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C27 C28 C29 C30 -0.2(9) . . . . ?
C26 C25 C30 C29 -2.5(8) . . . . ?
C24 C25 C30 C29 179.0(5) . . . . ?
C28 C29 C30 C25 2.1(9) . . . . ?
N1 C2 C31 C33 177.5(4) . . . . ?
C1 C2 C31 C33 57.4(6) . . . . ?
N1 C2 C31 C32 49.4(6) . . . . ?
C1 C2 C31 C32 -70.7(5) . . . . ?
C7 C6 C34 C37 -118.0(5) . . . . ?
C5 C6 C34 C37 61.8(5) . . . . ?
C7 C6 C34 C35 3.4(7) . . . . ?
C5 C6 C34 C35 -176.8(4) . . . . ?
C7 C6 C34 C36 122.5(5) . . . . ?
C5 C6 C34 C36 -57.7(6) . . . . ?
C7 C8 C38 C39 122.9(4) . . . . ?
C9 C8 C38 C39 -64.9(5) . . . . ?
C7 C8 C38 C51 -113.5(4) . . . . ?
C9 C8 C38 C51 58.7(5) . . . . ?
C7 C8 C38 C45 3.2(6) . . . . ?
C9 C8 C38 C45 175.5(4) . . . . ?
C8 C38 C39 C40 1.5(6) . . . . ?
C51 C38 C39 C40 -117.8(5) . . . . ?
C45 C38 C39 C40 122.9(5) . . . . ?
C8 C38 C39 C44 -173.0(4) . . . . ?
C51 C38 C39 C44 67.7(5) . . . . ?
C45 C38 C39 C44 -51.6(5) . . . . ?
C44 C39 C40 C41 -6.2(7) . . . . ?
C38 C39 C40 C41 179.2(4) . . . . ?
C39 C40 C41 C42 2.5(8) . . . . ?
C40 C41 C42 C43 1.4(8) . . . . ?
C41 C42 C43 C44 -1.4(8) . . . . ?
C42 C43 C44 C39 -2.6(8) . . . . ?
C40 C39 C44 C43 6.2(7) . . . . ?
C38 C39 C44 C43 -178.9(4) . . . . ?
C39 C38 C45 C50 139.6(5) . . . . ?
C8 C38 C45 C50 -98.0(5) . . . . ?
C51 C38 C45 C50 17.1(6) . . . . ?
C39 C38 C45 C46 -42.8(6) . . . . ?
C8 C38 C45 C46 79.7(5) . . . . ?
C51 C38 C45 C46 -165.2(4) . . . . ?
C50 C45 C46 C47 -0.5(8) . . . . ?
C38 C45 C46 C47 -178.2(5) . . . . ?
C45 C46 C47 C48 0.9(9) . . . . ?
C46 C47 C48 C49 -1.6(9) . . . . ?
C47 C48 C49 C50 1.8(9) . . . . ?
C46 C45 C50 C49 0.8(8) . . . . ?
C38 C45 C50 C49 178.5(5) . . . . ?
C48 C49 C50 C45 -1.5(9) . . . . ?
C39 C38 C51 C56 155.4(4) . . . . ?
C8 C38 C51 C56 32.6(5) . . . . ?
C45 C38 C51 C56 -85.7(5) . . . . ?
C39 C38 C51 C52 -31.8(6) . . . . ?
C8 C38 C51 C52 -154.7(4) . . . . ?
C45 C38 C51 C52 87.0(5) . . . . ?
C56 C51 C52 C53 -0.3(7) . . . . ?
C38 C51 C52 C53 -173.2(4) . . . . ?
C51 C52 C53 C54 0.5(7) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C53 C54 C55 C56 0.4(8) . . . . ?
C54 C55 C56 C51 -0.3(8) . . . . ?
C52 C51 C56 C55 0.2(7) . . . . ?
C38 C51 C56 C55 173.4(4) . . . . ?
O1A Zr1A C10A C11A 95.0(3) . . . . ?
N1A Zr1A C10A C11A -172.2(3) . . . . ?
C17A Zr1A C10A C11A -22.2(4) . . . . ?
O2A Zr1A C10A C11A -103.3(3) . . . . ?
O1A Zr1A C17A C18A 64.0(4) . . . . ?
N1A Zr1A C17A C18A -25.7(5) . . . . ?
C10A Zr1A C17A C18A -176.7(4) . . . . ?
O2A Zr1A C17A C18A -96.0(4) . . . . ?
C11A Zr1A C17A C18A 171.5(4) . . . . ?
Zr1A C10A C11A C16A 99.1(5) . . . . ?
Zr1A C10A C11A C12A -74.7(5) . . . . ?
O1A Zr1A C11A C16A 148.7(4) . . . . ?
N1A Zr1A C11A C16A -103.2(5) . . . . ?
C10A Zr1A C11A C16A -116.7(6) . . . . ?
C17A Zr1A C11A C16A 45.3(5) . . . . ?
O2A Zr1A C11A C16A -40.7(4) . . . . ?
O1A Zr1A C11A C12A 28.6(4) . . . . ?
N1A Zr1A C11A C12A 136.7(4) . . . . ?
C10A Zr1A C11A C12A 123.2(5) . . . . ?
C17A Zr1A C11A C12A -74.8(4) . . . . ?
O2A Zr1A C11A C12A -160.8(3) . . . . ?
O1A Zr1A C11A C10A -94.6(3) . . . . ?
N1A Zr1A C11A C10A 13.5(5) . . . . ?
C17A Zr1A C11A C10A 162.0(4) . . . . ?
O2A Zr1A C11A C10A 76.0(3) . . . . ?
C12A C11A C16A C15A -0.9(9) . . . . ?
C10A C11A C16A C15A -175.0(7) . . . . ?
Zr1A C11A C16A C15A -107.9(7) . . . . ?
C11A C16A C15A C14A 0.9(12) . . . . ?
C16A C15A C14A C13A 0.7(12) . . . . ?
C15A C14A C13A C12A -2.3(11) . . . . ?
C14A C13A C12A C11A 2.4(10) . . . . ?
C16A C11A C12A C13A -0.7(9) . . . . ?
C10A C11A C12A C13A 173.6(6) . . . . ?
Zr1A C11A C12A C13A 118.1(6) . . . . ?
Zr1A C17A C18A C23A -87.2(7) . . . . ?
Zr1A C17A C18A C19A 89.8(6) . . . . ?
C23A C18A C19A C20A -1.3(10) . . . . ?
C17A C18A C19A C20A -178.5(6) . . . . ?
C18A C19A C20A C21A -0.3(10) . . . . ?
C19A C20A C21A C22A 0.7(13) . . . . ?
C20A C21A C22A C23A 0.6(17) . . . . ?
C19A C18A C23A C22A 2.7(13) . . . . ?
C17A C18A C23A C22A 179.9(9) . . . . ?
C21A C22A C23A C18A -2.4(18) . . . . ?
Zr1A O1A C9A C4A 19.7(7) . . . . ?
Zr1A O1A C9A C8A -160.6(4) . . . . ?
O1A C9A C8A C7A -179.1(4) . . . . ?
C4A C9A C8A C7A 0.7(7) . . . . ?
O1A C9A C8A C38A -2.0(7) . . . . ?
C4A C9A C8A C38A 177.7(4) . . . . ?
C9A C8A C7A C6A -2.4(8) . . . . ?
C38A C8A C7A C6A -179.4(5) . . . . ?
C8A C7A C6A C5A 3.0(9) . . . . ?
C8A C7A C6A C34A -177.6(5) . . . . ?
C7A C6A C5A C4A -1.8(8) . . . . ?
C34A C6A C5A C4A 178.7(5) . . . . ?
C6A C5A C4A C9A 0.3(8) . . . . ?
C6A C5A C4A C3A 177.2(5) . . . . ?
O1A C9A C4A C5A -179.9(4) . . . . ?
C8A C9A C4A C5A 0.3(7) . . . . ?
O1A C9A C4A C3A 3.2(7) . . . . ?
C8A C9A C4A C3A -176.6(4) . . . . ?
C2A N1A C3A C4A -146.2(4) . . . . ?
Zr1A N1A C3A C4A 57.3(5) . . . . ?
C5A C4A C3A N1A 142.1(5) . . . . ?
C9A C4A C3A N1A -41.1(6) . . . . ?
C3A N1A C2A C1A -173.1(4) . . . . ?
Zr1A N1A C2A C1A -17.0(5) . . . . ?
C3A N1A C2A C31A 63.9(5) . . . . ?
Zr1A N1A C2A C31A -140.0(4) . . . . ?
C24A O2A C1A C2A 159.5(5) . . . . ?
Zr1A O2A C1A C2A -51.8(4) . . . . ?
N1A C2A C1A O2A 46.6(5) . . . . ?
C31A C2A C1A O2A 171.9(4) . . . . ?
C1A O2A C24A C25A -59.4(7) . . . . ?
Zr1A O2A C24A C25A 160.7(4) . . . . ?
O2A C24A C25A C26A 130.4(5) . . . . ?
O2A C24A C25A C30A -46.0(8) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C24A C25A C26A C27A -176.6(5) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C24A C25A C30A C29A 176.3(6) . . . . ?
N1A C2A C31A C32A 52.5(6) . . . . ?
C1A C2A C31A C32A -69.4(5) . . . . ?
N1A C2A C31A C33A 178.4(4) . . . . ?
C1A C2A C31A C33A 56.5(6) . . . . ?
C7A C6A C34A C36A 116.4(10) . . . . ?
C5A C6A C34A C36A -64.1(11) . . . . ?
C7A C6A C34A C37B 179.2(9) . . . . ?
C5A C6A C34A C37B -1.3(11) . . . . ?
C7A C6A C34A C35A -29.7(9) . . . . ?
C5A C6A C34A C35A 149.8(6) . . . . ?
C7A C6A C34A C37A -130.2(8) . . . . ?
C5A C6A C34A C37A 49.2(9) . . . . ?
C7A C6A C34A C36B 71.2(8) . . . . ?
C5A C6A C34A C36B -109.4(8) . . . . ?
C7A C8A C38A C39A 120.8(5) . . . . ?
C9A C8A C38A C39A -56.1(6) . . . . ?
C7A C8A C38A C51A -115.0(5) . . . . ?
C9A C8A C38A C51A 68.1(6) . . . . ?
C7A C8A C38A C45A 1.2(7) . . . . ?
C9A C8A C38A C45A -175.8(4) . . . . ?
C51A C38A C39A C44A 19.9(7) . . . . ?
C45A C38A C39A C44A -97.5(6) . . . . ?
C8A C38A C39A C44A 142.3(5) . . . . ?
C51A C38A C39A C40A -164.2(5) . . . . ?
C45A C38A C39A C40A 78.4(6) . . . . ?
C8A C38A C39A C40A -41.7(6) . . . . ?
C44A C39A C40A C41A 1.8(9) . . . . ?
C38A C39A C40A C41A -174.6(6) . . . . ?
C39A C40A C41A C42A 0.1(11) . . . . ?
C40A C41A C42A C43A -1.2(11) . . . . ?
C41A C42A C43A C44A 0.5(11) . . . . ?
C40A C39A C44A C43A -2.6(9) . . . . ?
C38A C39A C44A C43A 173.5(6) . . . . ?
C42A C43A C44A C39A 1.5(11) . . . . ?
C39A C38A C45A C46A -15.4(7) . . . . ?
C51A C38A C45A C46A -137.5(5) . . . . ?
C8A C38A C45A C46A 103.3(6) . . . . ?
C39A C38A C45A C50A 166.9(5) . . . . ?
C51A C38A C45A C50A 44.8(6) . . . . ?
C8A C38A C45A C50A -74.5(6) . . . . ?
C50A C45A C46A C47A 0.7(8) . . . . ?
C38A C45A C46A C47A -177.0(5) . . . . ?
C45A C46A C47A C48A 0.5(9) . . . . ?
C46A C47A C48A C49A -1.4(9) . . . . ?
C47A C48A C49A C50A 1.2(8) . . . . ?
C48A C49A C50A C45A 0.1(9) . . . . ?
C46A C45A C50A C49A -1.0(8) . . . . ?
C38A C45A C50A C49A 176.9(5) . . . . ?
C39A C38A C51A C56A 117.8(5) . . . . ?
C45A C38A C51A C56A -122.4(5) . . . . ?
C8A C38A C51A C56A -3.2(7) . . . . ?
C39A C38A C51A C52A -68.9(6) . . . . ?
C45A C38A C51A C52A 50.9(6) . . . . ?
C8A C38A C51A C52A 170.1(4) . . . . ?
C56A C51A C52A C53A 0.4(7) . . . . ?
C38A C51A C52A C53A -173.3(4) . . . . ?
C51A C52A C53A C54A -0.1(8) . . . . ?
C52A C53A C54A C55A -0.3(8) . . . . ?
C53A C54A C55A C56A 0.3(7) . . . . ?
C52A C51A C56A C55A -0.4(7) . . . . ?
C38A C51A C56A C55A 172.9(4) . . . . ?
C54A C55A C56A C51A 0.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1016336'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H55 N O2 Zr'
_chemical_formula_weight         793.17

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   9.9153(10)
_cell_length_b                   39.191(4)
_cell_length_c                   10.9485(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.596(2)
_cell_angle_gamma                90.00
_cell_volume                     4246.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38003
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.00
_reflns_number_total             18179
_reflns_number_gt                17820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0370P)²+2.3478P] 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   0.033(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         18179
_refine_ls_number_parameters     1027
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002

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 0.80661(2) 0.591289(5) 0.222362(19) 0.01719(5) Uani 1 1 d . . .
Zr2 Zr 0.68419(2) 0.409321(5) 0.70454(2) 0.01991(5) Uani 1 1 d . . .
N1 N 0.7132(2) 0.61962(5) 0.35040(19) 0.0201(4) Uani 1 1 d . . .
N1A N 0.7924(3) 0.38113(6) 0.8322(2) 0.0310(5) Uani 1 1 d . B .
O1 O 0.80271(17) 0.63371(4) 0.12360(15) 0.0178(3) Uani 1 1 d . . .
O2 O 0.6848(2) 0.55580(5) 0.33662(17) 0.0261(4) Uani 1 1 d . . .
O1A O 0.70449(19) 0.37064(4) 0.59307(16) 0.0224(4) Uani 1 1 d . B .
O2A O 0.7848(2) 0.44511(5) 0.84707(18) 0.0283(4) Uani 1 1 d . . .
C1 C 0.6391(3) 0.56986(7) 0.4503(2) 0.0279(6) Uani 1 1 d . . .
H1A H 0.7091 0.5664 0.5176 0.033 Uiso 1 1 calc R . .
H1B H 0.5554 0.5582 0.4722 0.033 Uiso 1 1 calc R . .
C2 C 0.6123(3) 0.60792(7) 0.4313(2) 0.0228(5) Uani 1 1 d . . .
H2A H 0.6317 0.6194 0.5121 0.027 Uiso 1 1 calc R . .
C3 C 0.7472(3) 0.65589(7) 0.3588(2) 0.0219(5) Uani 1 1 d . . .
H3A H 0.8456 0.6579 0.3790 0.026 Uiso 1 1 calc R . .
H3B H 0.7005 0.6658 0.4278 0.026 Uiso 1 1 calc R . .
C4 C 0.7118(3) 0.67709(6) 0.2458(2) 0.0192(5) Uani 1 1 d . . .
C5 C 0.6564(3) 0.70964(7) 0.2558(2) 0.0233(5) Uani 1 1 d . . .
H5A H 0.6334 0.7176 0.3338 0.028 Uiso 1 1 calc R . .
C6 C 0.6340(3) 0.73072(7) 0.1544(2) 0.0258(5) Uani 1 1 d . A .
C7 C 0.6648(3) 0.71775(7) 0.0402(2) 0.0251(5) Uani 1 1 d . . .
H7A H 0.6476 0.7317 -0.0299 0.030 Uiso 1 1 calc R . .
C8 C 0.7198(2) 0.68523(6) 0.0242(2) 0.0190(5) Uani 1 1 d . . .
C9 C 0.7439(2) 0.66502(6) 0.1302(2) 0.0171(4) Uani 1 1 d . . .
C10 C 0.7456(3) 0.55141(7) 0.0707(2) 0.0242(5) Uani 1 1 d . . .
H10A H 0.6997 0.5309 0.1009 0.029 Uiso 1 1 calc R . .
H10B H 0.6957 0.5612 -0.0023 0.029 Uiso 1 1 calc R . .
C11 C 0.8903(3) 0.54692(6) 0.0574(2) 0.0213(5) Uani 1 1 d . . .
C12 C 0.9681(3) 0.57380(6) 0.0134(2) 0.0242(5) Uani 1 1 d . . .
H12A H 0.9232 0.5934 -0.0201 0.029 Uiso 1 1 calc R . .
C13 C 1.1085(3) 0.57260(7) 0.0175(3) 0.0301(6) Uani 1 1 d . . .
H13A H 1.1575 0.5912 -0.0135 0.036 Uiso 1 1 calc R . .
C14 C 1.1771(3) 0.54460(8) 0.0665(3) 0.0331(6) Uani 1 1 d . . .
H14A H 1.2731 0.5440 0.0714 0.040 Uiso 1 1 calc R . .
C15 C 1.1029(3) 0.51729(8) 0.1085(3) 0.0329(6) Uani 1 1 d . . .
H15A H 1.1490 0.4976 0.1396 0.039 Uiso 1 1 calc R . .
C16 C 0.9647(3) 0.51840(7) 0.1058(2) 0.0257(5) Uani 1 1 d . . .
H16A H 0.9172 0.4996 0.1371 0.031 Uiso 1 1 calc R . .
C17 C 1.0166(2) 0.58814(7) 0.3216(2) 0.0246(5) Uani 1 1 d . . .
H17A H 1.0782 0.5760 0.2687 0.030 Uiso 1 1 calc R . .
H17B H 1.0521 0.6116 0.3348 0.030 Uiso 1 1 calc R . .
C18 C 1.0171(3) 0.57029(7) 0.4420(2) 0.0246(5) Uani 1 1 d . . .
C19 C 1.0256(3) 0.53479(7) 0.4500(3) 0.0302(6) Uani 1 1 d . . .
H19A H 1.0317 0.5218 0.3774 0.036 Uiso 1 1 calc R . .
C20 C 1.0254(3) 0.51785(8) 0.5632(3) 0.0383(7) Uani 1 1 d . . .
H20A H 1.0289 0.4936 0.5665 0.046 Uiso 1 1 calc R . .
C21 C 1.0201(3) 0.53665(10) 0.6698(3) 0.0425(8) Uani 1 1 d . . .
H21A H 1.0226 0.5255 0.7469 0.051 Uiso 1 1 calc R . .
C22 C 1.0111(4) 0.57179(10) 0.6636(3) 0.0429(8) Uani 1 1 d . . .
H22A H 1.0074 0.5847 0.7366 0.051 Uiso 1 1 calc R . .
C23 C 1.0076(3) 0.58822(9) 0.5521(3) 0.0346(6) Uani 1 1 d . . .
H23A H 0.9984 0.6123 0.5497 0.042 Uiso 1 1 calc R . .
C24 C 0.6890(3) 0.51903(7) 0.3412(3) 0.0339(7) Uani 1 1 d . . .
H24A H 0.6246 0.5108 0.3989 0.051 Uiso 1 1 calc R . .
H24B H 0.7803 0.5116 0.3683 0.051 Uiso 1 1 calc R . .
H24C H 0.6648 0.5098 0.2596 0.051 Uiso 1 1 calc R . .
C25 C 0.4666(3) 0.61734(9) 0.3870(3) 0.0340(7) Uani 1 1 d . . .
H25A H 0.4665 0.6424 0.3700 0.041 Uiso 1 1 calc R . .
C26 C 0.3685(3) 0.61162(10) 0.4880(3) 0.0468(8) Uani 1 1 d . . .
H26A H 0.2769 0.6180 0.4575 0.070 Uiso 1 1 calc R . .
H26B H 0.3961 0.6257 0.5591 0.070 Uiso 1 1 calc R . .
H26C H 0.3700 0.5875 0.5118 0.070 Uiso 1 1 calc R . .
C27 C 0.4207(4) 0.59997(12) 0.2681(3) 0.0549(11) Uani 1 1 d . . .
H27A H 0.4860 0.6046 0.2065 0.082 Uiso 1 1 calc R . .
H27B H 0.3318 0.6088 0.2393 0.082 Uiso 1 1 calc R . .
H27C H 0.4146 0.5753 0.2814 0.082 Uiso 1 1 calc R . .
C28 C 0.5781(4) 0.76696(8) 0.1637(3) 0.0427(8) Uani 1 1 d DU . .
C29 C 0.5396(6) 0.77683(14) 0.2886(4) 0.0369(11) Uani 0.60 1 d PDU A 1
H29A H 0.4457 0.7701 0.2987 0.055 Uiso 0.60 1 calc PR A 1
H29B H 0.5487 0.8016 0.2988 0.055 Uiso 0.60 1 calc PR A 1
H29C H 0.5991 0.7652 0.3503 0.055 Uiso 0.60 1 calc PR A 1
C29' C 0.5691(12) 0.7881(2) 0.0558(8) 0.0545(19) Uani 0.40 1 d PDU A 2
H29D H 0.5119 0.7768 -0.0084 0.082 Uiso 0.40 1 calc PR A 2
H29E H 0.6597 0.7916 0.0270 0.082 Uiso 0.40 1 calc PR A 2
H29F H 0.5296 0.8102 0.0753 0.082 Uiso 0.40 1 calc PR A 2
C30 C 0.4461(7) 0.76861(17) 0.0751(5) 0.0519(14) Uani 0.60 1 d PDU A 1
H30A H 0.4386 0.7477 0.0261 0.078 Uiso 0.60 1 calc PR A 1
H30B H 0.4511 0.7884 0.0207 0.078 Uiso 0.60 1 calc PR A 1
H30C H 0.3667 0.7708 0.1236 0.078 Uiso 0.60 1 calc PR A 1
C30' C 0.6720(12) 0.7859(2) 0.2685(9) 0.060(2) Uani 0.40 1 d PDU A 2
H30D H 0.7504 0.7715 0.2915 0.090 Uiso 0.40 1 calc PR A 2
H30E H 0.6199 0.7898 0.3403 0.090 Uiso 0.40 1 calc PR A 2
H30F H 0.7028 0.8078 0.2372 0.090 Uiso 0.40 1 calc PR A 2
C31 C 0.6804(8) 0.79162(14) 0.1183(6) 0.0527(14) Uani 0.60 1 d PDU A 1
H31A H 0.6727 0.7922 0.0287 0.079 Uiso 0.60 1 calc PR A 1
H31B H 0.7716 0.7842 0.1464 0.079 Uiso 0.60 1 calc PR A 1
H31C H 0.6634 0.8145 0.1504 0.079 Uiso 0.60 1 calc PR A 1
C31' C 0.4479(12) 0.7655(3) 0.2308(11) 0.066(2) Uani 0.40 1 d PDU A 2
H31D H 0.3771 0.7543 0.1786 0.099 Uiso 0.40 1 calc PR A 2
H31E H 0.4193 0.7887 0.2501 0.099 Uiso 0.40 1 calc PR A 2
H31F H 0.4637 0.7525 0.3068 0.099 Uiso 0.40 1 calc PR A 2
C32 C 0.7474(2) 0.67114(6) -0.1042(2) 0.0193(5) Uani 1 1 d . . .
C33 C 0.6907(3) 0.69643(7) -0.2043(2) 0.0228(5) Uani 1 1 d . . .
C34 C 0.7591(3) 0.72714(7) -0.2214(3) 0.0299(6) Uani 1 1 d . . .
H34A H 0.8404 0.7317 -0.1737 0.036 Uiso 1 1 calc R . .
C35 C 0.7105(4) 0.75119(8) -0.3071(3) 0.0381(7) Uani 1 1 d . . .
H35A H 0.7571 0.7721 -0.3158 0.046 Uiso 1 1 calc R . .
C36 C 0.5936(4) 0.74445(9) -0.3798(3) 0.0439(8) Uani 1 1 d . . .
H36A H 0.5600 0.7607 -0.4385 0.053 Uiso 1 1 calc R . .
C37 C 0.5271(4) 0.71408(10) -0.3659(3) 0.0444(8) Uani 1 1 d . . .
H37A H 0.4479 0.7093 -0.4164 0.053 Uiso 1 1 calc R . .
C38 C 0.5738(3) 0.69002(8) -0.2787(3) 0.0319(6) Uani 1 1 d . . .
H38A H 0.5259 0.6693 -0.2701 0.038 Uiso 1 1 calc R . .
C39 C 0.9017(2) 0.66814(6) -0.1204(2) 0.0189(5) Uani 1 1 d . . .
C40 C 0.9486(3) 0.66508(7) -0.2387(2) 0.0245(5) Uani 1 1 d . . .
H40A H 0.8850 0.6642 -0.3072 0.029 Uiso 1 1 calc R . .
C41 C 1.0855(3) 0.66336(7) -0.2576(3) 0.0322(6) Uani 1 1 d . . .
H41A H 1.1141 0.6612 -0.3384 0.039 Uiso 1 1 calc R . .
C42 C 1.1803(3) 0.66472(7) -0.1599(3) 0.0315(6) Uani 1 1 d . . .
H42A H 1.2740 0.6633 -0.1729 0.038 Uiso 1 1 calc R . .
C43 C 1.1374(3) 0.66812(7) -0.0433(3) 0.0296(6) Uani 1 1 d . . .
H43A H 1.2020 0.6694 0.0244 0.036 Uiso 1 1 calc R . .
C44 C 0.9997(3) 0.66965(6) -0.0238(2) 0.0231(5) Uani 1 1 d . . .
H44A H 0.9722 0.6718 0.0574 0.028 Uiso 1 1 calc R . .
C45 C 0.6721(3) 0.63676(6) -0.1234(2) 0.0208(5) Uani 1 1 d . . .
C46 C 0.7157(3) 0.61148(7) -0.2005(2) 0.0251(5) Uani 1 1 d . . .
H46A H 0.8000 0.6141 -0.2362 0.030 Uiso 1 1 calc R . .
C47 C 0.6385(4) 0.58229(7) -0.2269(3) 0.0340(7) Uani 1 1 d . . .
H47A H 0.6716 0.5650 -0.2781 0.041 Uiso 1 1 calc R . .
C48 C 0.5134(3) 0.57846(8) -0.1783(3) 0.0366(7) Uani 1 1 d . . .
H48A H 0.4591 0.5590 -0.1982 0.044 Uiso 1 1 calc R . .
C49 C 0.4691(3) 0.60307(8) -0.1011(3) 0.0348(7) Uani 1 1 d . . .
H49A H 0.3843 0.6004 -0.0664 0.042 Uiso 1 1 calc R . .
C50 C 0.5472(3) 0.63192(7) -0.0731(3) 0.0276(5) Uani 1 1 d . . .
H50A H 0.5151 0.6486 -0.0190 0.033 Uiso 1 1 calc R . .
C1A C 0.8539(4) 0.42955(8) 0.9544(3) 0.0368(7) Uani 1 1 d . B .
H1AA H 0.7925 0.4283 1.0221 0.044 Uiso 1 1 calc R . .
H1AB H 0.9339 0.4433 0.9819 0.044 Uiso 1 1 calc R . .
C2A C 0.8973(4) 0.39400(8) 0.9191(3) 0.0376(7) Uani 1 1 d D . .
H2AA H 0.8917 0.3803 0.9914 0.045 Uiso 1 1 d R B .
C3A C 0.7706(4) 0.34398(7) 0.8311(3) 0.0368(7) Uani 1 1 d . . .
H3AA H 0.6751 0.3396 0.8474 0.044 Uiso 1 1 calc R B .
H3AB H 0.8274 0.3339 0.8994 0.044 Uiso 1 1 calc R . .
C4A C 0.8011(3) 0.32553(7) 0.7141(2) 0.0238(5) Uani 1 1 d . B .
C5A C 0.8578(3) 0.29266(7) 0.7223(2) 0.0265(6) Uani 1 1 d . . .
H5AA H 0.8849 0.2836 0.8005 0.032 Uiso 1 1 calc R B .
C6A C 0.8750(3) 0.27315(7) 0.6185(2) 0.0244(5) Uani 1 1 d . B .
C7A C 0.8374(3) 0.28789(6) 0.5055(2) 0.0223(5) Uani 1 1 d . . .
H7AA H 0.8509 0.2750 0.4338 0.027 Uiso 1 1 calc R B .
C8A C 0.7815(3) 0.32021(6) 0.4917(2) 0.0197(5) Uani 1 1 d . B .
C9A C 0.7637(3) 0.33897(6) 0.5995(2) 0.0195(5) Uani 1 1 d . . .
C10A C 0.7300(3) 0.45427(6) 0.5793(3) 0.0236(5) Uani 1 1 d . . .
H10C H 0.7706 0.4739 0.6249 0.028 Uiso 1 1 calc R . .
H10D H 0.7874 0.4476 0.5124 0.028 Uiso 1 1 calc R . .
C11A C 0.5892(3) 0.46034(6) 0.5362(2) 0.0235(5) Uani 1 1 d . . .
C12A C 0.5183(3) 0.43617(7) 0.4611(3) 0.0291(6) Uani 1 1 d . . .
H12B H 0.5635 0.4161 0.4374 0.035 Uiso 1 1 calc R . .
C13A C 0.3843(3) 0.44107(8) 0.4213(3) 0.0374(7) Uani 1 1 d . . .
H13B H 0.3390 0.4246 0.3701 0.045 Uiso 1 1 calc R . .
C14A C 0.3163(3) 0.46998(9) 0.4559(3) 0.0393(7) Uani 1 1 d . . .
H14B H 0.2251 0.4736 0.4269 0.047 Uiso 1 1 calc R . .
C15A C 0.3815(3) 0.49369(8) 0.5331(3) 0.0331(6) Uani 1 1 d . . .
H15B H 0.3343 0.5133 0.5588 0.040 Uiso 1 1 calc R . .
C16A C 0.5152(3) 0.48876(7) 0.5726(2) 0.0254(5) Uani 1 1 d . . .
H16B H 0.5584 0.5051 0.6259 0.031 Uiso 1 1 calc R . .
C17A C 0.4695(3) 0.40112(8) 0.7638(3) 0.0384(7) Uani 1 1 d . . .
H17C H 0.4026 0.4055 0.6947 0.046 Uiso 1 1 calc R . .
H17D H 0.4580 0.3774 0.7922 0.046 Uiso 1 1 calc R . .
C18A C 0.4509(3) 0.42562(8) 0.8654(3) 0.0332(6) Uani 1 1 d . . .
C19A C 0.3882(3) 0.45720(9) 0.8438(3) 0.0396(7) Uani 1 1 d . . .
H19B H 0.3544 0.4628 0.7632 0.047 Uiso 1 1 calc R . .
C20A C 0.3745(4) 0.48017(10) 0.9366(3) 0.0491(9) Uani 1 1 d . . .
H20B H 0.3319 0.5015 0.9190 0.059 Uiso 1 1 calc R . .
C21A C 0.4217(4) 0.47291(11) 1.0554(3) 0.0540(10) Uani 1 1 d . . .
H21B H 0.4127 0.4890 1.1191 0.065 Uiso 1 1 calc R . .
C22A C 0.4825(4) 0.44148(11) 1.0794(3) 0.0544(10) Uani 1 1 d . . .
H22B H 0.5149 0.4359 1.1604 0.065 Uiso 1 1 calc R . .
C23A C 0.4960(4) 0.41833(9) 0.9855(3) 0.0423(8) Uani 1 1 d . . .
H23B H 0.5373 0.3969 1.0035 0.051 Uiso 1 1 calc R . .
C24A C 0.7450(4) 0.47976(7) 0.8705(3) 0.0366(7) Uani 1 1 d . . .
H24D H 0.8049 0.4894 0.9364 0.055 Uiso 1 1 calc R . .
H24E H 0.6516 0.4800 0.8950 0.055 Uiso 1 1 calc R . .
H24F H 0.7515 0.4934 0.7961 0.055 Uiso 1 1 calc R . .
C25A C 1.0298(11) 0.3861(3) 0.8723(12) 0.045(2) Uani 0.50 1 d PDU B 1
H25B H 1.0338 0.3613 0.8505 0.054 Uiso 0.50 1 calc PR B 1
C25B C 1.0489(12) 0.3983(2) 0.8727(14) 0.046(2) Uani 0.50 1 d PDU B 2
H25C H 1.1052 0.4097 0.9397 0.055 Uiso 0.50 1 calc PR B 2
C26A C 1.1356(7) 0.3939(2) 0.9807(7) 0.055(2) Uani 0.50 1 d PU B 1
H26D H 1.1194 0.3789 1.0498 0.082 Uiso 0.50 1 calc PR B 1
H26E H 1.1267 0.4178 1.0059 0.082 Uiso 0.50 1 calc PR B 1
H26F H 1.2269 0.3900 0.9542 0.082 Uiso 0.50 1 calc PR B 1
C26B C 1.1185(8) 0.3638(2) 0.8445(10) 0.065(2) Uani 0.50 1 d PU B 2
H26G H 1.1176 0.3489 0.9162 0.097 Uiso 0.50 1 calc PR B 2
H26H H 1.2121 0.3681 0.8250 0.097 Uiso 0.50 1 calc PR B 2
H26I H 1.0696 0.3528 0.7746 0.097 Uiso 0.50 1 calc PR B 2
C27A C 1.0559(16) 0.4079(3) 0.7595(14) 0.046(3) Uani 0.50 1 d PU B 1
H27D H 1.1460 0.4028 0.7322 0.069 Uiso 0.50 1 calc PR B 1
H27E H 1.0508 0.4321 0.7809 0.069 Uiso 0.50 1 calc PR B 1
H27F H 0.9876 0.4027 0.6935 0.069 Uiso 0.50 1 calc PR B 1
C27B C 1.0552(18) 0.4206(3) 0.7557(19) 0.055(3) Uani 0.50 1 d PU B 2
H27G H 1.0089 0.4424 0.7679 0.082 Uiso 0.50 1 calc PR B 2
H27H H 1.0108 0.4086 0.6857 0.082 Uiso 0.50 1 calc PR B 2
H27I H 1.1498 0.4250 0.7397 0.082 Uiso 0.50 1 calc PR B 2
C28A C 0.9311(3) 0.23683(7) 0.6211(3) 0.0318(6) Uani 1 1 d . . .
C29A C 0.9730(4) 0.22497(8) 0.7516(3) 0.0380(7) Uani 1 1 d . B .
H29G H 1.0434 0.2401 0.7875 0.057 Uiso 1 1 calc R . .
H29H H 1.0080 0.2016 0.7492 0.057 Uiso 1 1 calc R . .
H29I H 0.8944 0.2256 0.8015 0.057 Uiso 1 1 calc R . .
C30A C 1.0550(4) 0.23497(10) 0.5435(3) 0.0517(10) Uani 1 1 d . B .
H30G H 1.0294 0.2425 0.4598 0.078 Uiso 1 1 calc R . .
H30H H 1.0881 0.2114 0.5419 0.078 Uiso 1 1 calc R . .
H30I H 1.1265 0.2499 0.5792 0.078 Uiso 1 1 calc R . .
C31A C 0.8220(4) 0.21239(8) 0.5676(3) 0.0487(9) Uani 1 1 d . B .
H31G H 0.7941 0.2194 0.4839 0.073 Uiso 1 1 calc R . .
H31H H 0.7439 0.2130 0.6180 0.073 Uiso 1 1 calc R . .
H31I H 0.8584 0.1892 0.5665 0.073 Uiso 1 1 calc R . .
C32A C 0.7454(2) 0.33596(6) 0.3631(2) 0.0174(5) Uani 1 1 d . . .
C33A C 0.8188(2) 0.37091(6) 0.3564(2) 0.0187(5) Uani 1 1 d . B .
C34A C 0.9478(3) 0.37507(7) 0.4156(3) 0.0269(5) Uani 1 1 d . . .
H34B H 0.9859 0.3571 0.4647 0.032 Uiso 1 1 calc R B .
C35A C 1.0202(3) 0.40489(8) 0.4035(3) 0.0325(6) Uani 1 1 d . B .
H35B H 1.1072 0.4071 0.4441 0.039 Uiso 1 1 calc R . .
C36A C 0.9676(3) 0.43162(8) 0.3330(3) 0.0339(6) Uani 1 1 d . . .
H36B H 1.0181 0.4520 0.3252 0.041 Uiso 1 1 calc R B .
C37A C 0.8407(3) 0.42826(7) 0.2741(2) 0.0282(6) Uani 1 1 d . B .
H37B H 0.8028 0.4465 0.2264 0.034 Uiso 1 1 calc R . .
C38A C 0.7685(3) 0.39788(6) 0.2851(2) 0.0225(5) Uani 1 1 d . . .
H38B H 0.6825 0.3956 0.2426 0.027 Uiso 1 1 calc R B .
C39A C 0.7973(3) 0.31193(7) 0.2634(2) 0.0221(5) Uani 1 1 d . B .
C40A C 0.9157(3) 0.31844(8) 0.2037(3) 0.0298(6) Uani 1 1 d . . .
H40B H 0.9642 0.3390 0.2197 0.036 Uiso 1 1 calc R B .
C41A C 0.9630(4) 0.29477(9) 0.1207(3) 0.0428(8) Uani 1 1 d . B .
H41B H 1.0428 0.2996 0.0803 0.051 Uiso 1 1 calc R . .
C42A C 0.8957(4) 0.26471(9) 0.0970(3) 0.0464(9) Uani 1 1 d . . .
H42B H 0.9292 0.2486 0.0417 0.056 Uiso 1 1 calc R B .
C43A C 0.7783(4) 0.25819(8) 0.1547(3) 0.0422(8) Uani 1 1 d . B .
H43B H 0.7307 0.2375 0.1390 0.051 Uiso 1 1 calc R . .
C44A C 0.7299(3) 0.28179(7) 0.2354(3) 0.0318(6) Uani 1 1 d . . .
H44B H 0.6479 0.2771 0.2726 0.038 Uiso 1 1 calc R B .
C45A C 0.5905(3) 0.33976(6) 0.3383(2) 0.0199(5) Uani 1 1 d . B .
C46A C 0.5372(3) 0.34515(7) 0.2179(3) 0.0272(6) Uani 1 1 d . . .
H46B H 0.5966 0.3460 0.1532 0.033 Uiso 1 1 calc R B .
C47A C 0.3999(3) 0.34930(8) 0.1917(3) 0.0347(7) Uani 1 1 d . B .
H47B H 0.3668 0.3533 0.1097 0.042 Uiso 1 1 calc R . .
C48A C 0.3110(3) 0.34773(8) 0.2823(3) 0.0415(8) Uani 1 1 d . . .
H48B H 0.2170 0.3509 0.2636 0.050 Uiso 1 1 calc R B .
C49A C 0.3600(3) 0.34153(8) 0.4020(3) 0.0345(7) Uani 1 1 d . B .
H49B H 0.2990 0.3402 0.4654 0.041 Uiso 1 1 calc R . .
C50A C 0.4990(3) 0.33719(7) 0.4294(3) 0.0258(5) Uani 1 1 d . . .
H50B H 0.5312 0.3324 0.5112 0.031 Uiso 1 1 calc R B .


_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 1.9822(17) . ?
Zr1 N1 2.054(2) . ?
Zr1 O2 2.2691(18) . ?
Zr1 C17 2.291(2) . ?
Zr1 C10 2.332(3) . ?
Zr1 C11 2.677(2) . ?
Zr2 O1A 1.9644(18) . ?
Zr2 N1A 2.034(2) . ?
Zr2 O2A 2.2809(19) . ?
Zr2 C17A 2.287(3) . ?
Zr2 C10A 2.295(3) . ?
Zr2 C11A 2.840(3) . ?
N1 C2 1.452(3) . ?
N1 C3 1.463(3) . ?
N1A C2A 1.455(4) . ?
N1A C3A 1.472(4) . ?
O1 C9 1.362(3) . ?
O2 C24 1.443(3) . ?
O2 C1 1.459(3) . ?
O1A C9A 1.373(3) . ?
O2A C24A 1.442(3) . ?
O2A C1A 1.456(4) . ?
C1 C2 1.527(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C25 1.540(4) . ?
C2 H2A 1.0000 . ?
C3 C4 1.513(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.396(4) . ?
C4 C9 1.406(3) . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.400(4) . ?
C6 C28 1.530(4) . ?
C7 C8 1.401(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.413(3) . ?
C8 C32 1.551(3) . ?
C10 C11 1.462(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.408(4) . ?
C11 C16 1.423(4) . ?
C12 C13 1.391(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.369(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.492(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.396(4) . ?
C18 C23 1.403(4) . ?
C19 C20 1.406(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.514(5) . ?
C25 C26 1.534(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29' 1.441(9) . ?
C28 C29 1.493(5) . ?
C28 C31 1.508(7) . ?
C28 C31' 1.525(11) . ?
C28 C30 1.581(6) . ?
C28 C30' 1.611(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32 C45 1.549(3) . ?
C32 C39 1.555(3) . ?
C32 C33 1.556(3) . ?
C33 C38 1.397(4) . ?
C33 C34 1.400(4) . ?
C34 C35 1.394(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.374(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.400(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.392(4) . ?
C39 C40 1.409(3) . ?
C40 C41 1.387(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.380(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.397(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(4) . ?
C45 C50 1.399(4) . ?
C46 C47 1.397(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.388(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.372(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.393(4) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C1A C2A 1.515(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C25A 1.473(11) . ?
C2A C25B 1.625(12) . ?
C2A H2AA 0.9601 . ?
C3A C4A 1.517(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C9A 1.390(4) . ?
C4A C5A 1.406(4) . ?
C5A C6A 1.389(4) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.394(4) . ?
C6A C28A 1.528(4) . ?
C7A C8A 1.387(3) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.411(3) . ?
C8A C32A 1.558(3) . ?
C10A C11A 1.465(4) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C16A 1.405(4) . ?
C11A C12A 1.412(4) . ?
C12A C13A 1.386(4) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.384(5) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.388(5) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.382(4) . ?
C15A H15B 0.9500 . ?
C16A H16B 0.9500 . ?
C17A C18A 1.489(4) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C23A 1.392(5) . ?
C18A C19A 1.398(5) . ?
C19A C20A 1.371(5) . ?
C19A H19B 0.9500 . ?
C20A C21A 1.384(5) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.390(5) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.383(5) . ?
C22A H22B 0.9500 . ?
C23A H23B 0.9500 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A C27A 1.538(18) . ?
C25A C26A 1.564(14) . ?
C25A H25B 1.0000 . ?
C25B C27B 1.56(2) . ?
C25B C26B 1.556(13) . ?
C25B H25C 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C28A C31A 1.534(5) . ?
C28A C29A 1.535(4) . ?
C28A C30A 1.539(5) . ?
C29A H29G 0.9800 . ?
C29A H29H 0.9800 . ?
C29A H29I 0.9800 . ?
C30A H30G 0.9800 . ?
C30A H30H 0.9800 . ?
C30A H30I 0.9800 . ?
C31A H31G 0.9800 . ?
C31A H31H 0.9800 . ?
C31A H31I 0.9800 . ?
C32A C45A 1.550(3) . ?
C32A C39A 1.554(3) . ?
C32A C33A 1.555(3) . ?
C33A C38A 1.388(4) . ?
C33A C34A 1.407(4) . ?
C34A C35A 1.382(4) . ?
C34A H34B 0.9500 . ?
C35A C36A 1.383(5) . ?
C35A H35B 0.9500 . ?
C36A C37A 1.384(4) . ?
C36A H36B 0.9500 . ?
C37A C38A 1.398(4) . ?
C37A H37B 0.9500 . ?
C38A H38B 0.9500 . ?
C39A C44A 1.382(4) . ?
C39A C40A 1.402(4) . ?
C40A C41A 1.400(4) . ?
C40A H40B 0.9500 . ?
C41A C42A 1.370(6) . ?
C41A H41B 0.9500 . ?
C42A C43A 1.383(6) . ?
C42A H42B 0.9500 . ?
C43A C44A 1.385(4) . ?
C43A H43B 0.9500 . ?
C44A H44B 0.9500 . ?
C45A C50A 1.394(4) . ?
C45A C46A 1.404(4) . ?
C46A C47A 1.383(4) . ?
C46A H46B 0.9500 . ?
C47A C48A 1.369(5) . ?
C47A H47B 0.9500 . ?
C48A C49A 1.389(5) . ?
C48A H48B 0.9500 . ?
C49A C50A 1.403(4) . ?
C49A H49B 0.9500 . ?
C50A H50B 0.9500 . ?

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 N1 85.69(8) . . ?
O1 Zr1 O2 145.28(7) . . ?
N1 Zr1 O2 71.12(7) . . ?
O1 Zr1 C17 106.85(9) . . ?
N1 Zr1 C17 98.09(9) . . ?
O2 Zr1 C17 101.84(9) . . ?
O1 Zr1 C10 100.27(8) . . ?
N1 Zr1 C10 137.75(9) . . ?
O2 Zr1 C10 81.87(8) . . ?
C17 Zr1 C10 119.27(10) . . ?
O1 Zr1 C11 99.96(7) . . ?
N1 Zr1 C11 169.74(8) . . ?
O2 Zr1 C11 99.92(7) . . ?
C17 Zr1 C11 88.51(9) . . ?
C10 Zr1 C11 33.03(9) . . ?
O1A Zr2 N1A 86.41(8) . . ?
O1A Zr2 O2A 147.36(8) . . ?
N1A Zr2 O2A 71.01(8) . . ?
O1A Zr2 C17A 101.62(10) . . ?
N1A Zr2 C17A 100.88(12) . . ?
O2A Zr2 C17A 105.50(10) . . ?
O1A Zr2 C10A 100.90(8) . . ?
N1A Zr2 C10A 135.38(10) . . ?
O2A Zr2 C10A 80.94(9) . . ?
C17A Zr2 C10A 120.01(11) . . ?
O1A Zr2 C11A 100.54(8) . . ?
N1A Zr2 C11A 165.39(9) . . ?
O2A Zr2 C11A 97.13(8) . . ?
C17A Zr2 C11A 90.37(10) . . ?
C10A Zr2 C11A 30.90(8) . . ?
C2 N1 C3 115.7(2) . . ?
C2 N1 Zr1 127.12(17) . . ?
C3 N1 Zr1 117.15(16) . . ?
C2A N1A C3A 116.5(2) . . ?
C2A N1A Zr2 125.85(19) . . ?
C3A N1A Zr2 117.4(2) . . ?
C9 O1 Zr1 136.06(15) . . ?
C24 O2 C1 110.9(2) . . ?
C24 O2 Zr1 128.05(17) . . ?
C1 O2 Zr1 116.32(15) . . ?
C9A O1A Zr2 136.57(16) . . ?
C24A O2A C1A 111.8(2) . . ?
C24A O2A Zr2 126.02(18) . . ?
C1A O2A Zr2 117.27(16) . . ?
O2 C1 C2 108.3(2) . . ?
O2 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O2 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 105.7(2) . . ?
N1 C2 C25 113.6(2) . . ?
C1 C2 C25 115.4(2) . . ?
N1 C2 H2A 107.2 . . ?
C1 C2 H2A 107.2 . . ?
C25 C2 H2A 107.2 . . ?
N1 C3 C4 116.2(2) . . ?
N1 C3 H3A 108.2 . . ?
C4 C3 H3A 108.2 . . ?
N1 C3 H3B 108.2 . . ?
C4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C9 119.4(2) . . ?
C5 C4 C3 120.7(2) . . ?
C9 C4 C3 119.8(2) . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 117.6(2) . . ?
C5 C6 C28 122.6(2) . . ?
C7 C6 C28 119.8(2) . . ?
C6 C7 C8 123.4(2) . . ?
C6 C7 H7A 118.3 . . ?
C8 C7 H7A 118.3 . . ?
C7 C8 C9 117.0(2) . . ?
C7 C8 C32 122.0(2) . . ?
C9 C8 C32 121.0(2) . . ?
O1 C9 C4 118.2(2) . . ?
O1 C9 C8 120.8(2) . . ?
C4 C9 C8 120.9(2) . . ?
C11 C10 Zr1 86.54(15) . . ?
C11 C10 H10A 114.2 . . ?
Zr1 C10 H10A 114.2 . . ?
C11 C10 H10B 114.2 . . ?
Zr1 C10 H10B 114.2 . . ?
H10A C10 H10B 111.4 . . ?
C12 C11 C16 115.6(2) . . ?
C12 C11 C10 120.4(2) . . ?
C16 C11 C10 123.1(2) . . ?
C12 C11 Zr1 86.79(15) . . ?
C16 C11 Zr1 115.74(17) . . ?
C10 C11 Zr1 60.43(13) . . ?
C13 C12 C11 122.1(2) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C11 121.9(3) . . ?
C15 C16 H16A 119.1 . . ?
C11 C16 H16A 119.1 . . ?
C18 C17 Zr1 113.36(17) . . ?
C18 C17 H17A 108.9 . . ?
Zr1 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
Zr1 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C23 116.9(3) . . ?
C19 C18 C17 121.3(2) . . ?
C23 C18 C17 121.8(3) . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C18 121.8(3) . . ?
C22 C23 H23A 119.1 . . ?
C18 C23 H23A 119.1 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 112.6(3) . . ?
C27 C25 C2 112.9(3) . . ?
C26 C25 C2 111.2(3) . . ?
C27 C25 H25A 106.5 . . ?
C26 C25 H25A 106.5 . . ?
C2 C25 H25A 106.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29' C28 C29 126.6(5) . . ?
C29' C28 C31 50.9(6) . . ?
C29 C28 C31 110.6(4) . . ?
C29' C28 C31' 113.9(7) . . ?
C29 C28 C31' 45.3(5) . . ?
C31 C28 C31' 142.2(5) . . ?
C29' C28 C6 118.8(4) . . ?
C29 C28 C6 114.6(3) . . ?
C31 C28 C6 108.6(3) . . ?
C31' C28 C6 108.6(5) . . ?
C29' C28 C30 57.8(6) . . ?
C29 C28 C30 107.6(4) . . ?
C31 C28 C30 108.6(4) . . ?
C31' C28 C30 66.7(6) . . ?
C6 C28 C30 106.6(3) . . ?
C29' C28 C30' 108.8(7) . . ?
C29 C28 C30' 53.1(5) . . ?
C31 C28 C30' 64.5(5) . . ?
C31' C28 C30' 98.3(7) . . ?
C6 C28 C30' 106.2(4) . . ?
C30 C28 C30' 146.8(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C45 C32 C8 108.76(19) . . ?
C45 C32 C39 112.86(19) . . ?
C8 C32 C39 111.2(2) . . ?
C45 C32 C33 108.0(2) . . ?
C8 C32 C33 109.6(2) . . ?
C39 C32 C33 106.38(19) . . ?
C38 C33 C34 117.8(3) . . ?
C38 C33 C32 123.1(3) . . ?
C34 C33 C32 119.1(2) . . ?
C35 C34 C33 121.5(3) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C33 C38 C37 120.2(3) . . ?
C33 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C44 C39 C40 116.5(2) . . ?
C44 C39 C32 123.7(2) . . ?
C40 C39 C32 119.7(2) . . ?
C41 C40 C39 121.6(3) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 119.1(3) . . ?
C43 C42 H42A 120.4 . . ?
C41 C42 H42A 120.4 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C39 C44 C43 121.7(2) . . ?
C39 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C46 C45 C50 117.4(2) . . ?
C46 C45 C32 122.5(2) . . ?
C50 C45 C32 119.7(2) . . ?
C45 C46 C47 121.5(3) . . ?
C45 C46 H46A 119.3 . . ?
C47 C46 H46A 119.3 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C49 C50 C45 121.1(3) . . ?
C49 C50 H50A 119.4 . . ?
C45 C50 H50A 119.4 . . ?
O2A C1A C2A 107.8(2) . . ?
O2A C1A H1AA 110.1 . . ?
C2A C1A H1AA 110.1 . . ?
O2A C1A H1AB 110.1 . . ?
C2A C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.5 . . ?
N1A C2A C25A 108.4(5) . . ?
N1A C2A C1A 106.4(3) . . ?
C25A C2A C1A 123.8(5) . . ?
N1A C2A C25B 117.9(5) . . ?
C25A C2A C25B 18.3(5) . . ?
C1A C2A C25B 105.5(4) . . ?
N1A C2A H2AA 105.7 . . ?
C25A C2A H2AA 105.5 . . ?
C1A C2A H2AA 105.7 . . ?
C25B C2A H2AA 114.7 . . ?
N1A C3A C4A 116.2(2) . . ?
N1A C3A H3AA 108.2 . . ?
C4A C3A H3AA 108.2 . . ?
N1A C3A H3AB 108.2 . . ?
C4A C3A H3AB 108.2 . . ?
H3AA C3A H3AB 107.4 . . ?
C9A C4A C5A 119.2(2) . . ?
C9A C4A C3A 121.7(2) . . ?
C5A C4A C3A 118.9(2) . . ?
C6A C5A C4A 121.4(2) . . ?
C6A C5A H5AA 119.3 . . ?
C4A C5A H5AA 119.3 . . ?
C5A C6A C7A 117.3(2) . . ?
C5A C6A C28A 124.1(2) . . ?
C7A C6A C28A 118.7(2) . . ?
C8A C7A C6A 123.9(2) . . ?
C8A C7A H7AA 118.1 . . ?
C6A C7A H7AA 118.1 . . ?
C7A C8A C9A 117.1(2) . . ?
C7A C8A C32A 121.9(2) . . ?
C9A C8A C32A 121.0(2) . . ?
O1A C9A C4A 118.5(2) . . ?
O1A C9A C8A 120.3(2) . . ?
C4A C9A C8A 121.2(2) . . ?
C11A C10A Zr2 95.54(16) . . ?
C11A C10A H10C 112.6 . . ?
Zr2 C10A H10C 112.6 . . ?
C11A C10A H10D 112.6 . . ?
Zr2 C10A H10D 112.6 . . ?
H10C C10A H10D 110.1 . . ?
C16A C11A C12A 116.6(3) . . ?
C16A C11A C10A 122.8(2) . . ?
C12A C11A C10A 120.5(2) . . ?
C16A C11A Zr2 122.13(18) . . ?
C12A C11A Zr2 92.18(17) . . ?
C10A C11A Zr2 53.56(13) . . ?
C13A C12A C11A 121.5(3) . . ?
C13A C12A H12B 119.2 . . ?
C11A C12A H12B 119.2 . . ?
C14A C13A C12A 120.1(3) . . ?
C14A C13A H13B 120.0 . . ?
C12A C13A H13B 120.0 . . ?
C13A C14A C15A 119.9(3) . . ?
C13A C14A H14B 120.0 . . ?
C15A C14A H14B 120.0 . . ?
C16A C15A C14A 119.8(3) . . ?
C16A C15A H15B 120.1 . . ?
C14A C15A H15B 120.1 . . ?
C15A C16A C11A 122.0(3) . . ?
C15A C16A H16B 119.0 . . ?
C11A C16A H16B 119.0 . . ?
C18A C17A Zr2 106.4(2) . . ?
C18A C17A H17C 110.4 . . ?
Zr2 C17A H17C 110.4 . . ?
C18A C17A H17D 110.4 . . ?
Zr2 C17A H17D 110.4 . . ?
H17C C17A H17D 108.6 . . ?
C23A C18A C19A 117.0(3) . . ?
C23A C18A C17A 121.7(3) . . ?
C19A C18A C17A 121.3(3) . . ?
C20A C19A C18A 121.3(3) . . ?
C20A C19A H19B 119.3 . . ?
C18A C19A H19B 119.3 . . ?
C19A C20A C21A 121.2(3) . . ?
C19A C20A H20B 119.4 . . ?
C21A C20A H20B 119.4 . . ?
C20A C21A C22A 118.5(3) . . ?
C20A C21A H21B 120.8 . . ?
C22A C21A H21B 120.8 . . ?
C23A C22A C21A 120.2(3) . . ?
C23A C22A H22B 119.9 . . ?
C21A C22A H22B 119.9 . . ?
C22A C23A C18A 121.8(3) . . ?
C22A C23A H23B 119.1 . . ?
C18A C23A H23B 119.1 . . ?
O2A C24A H24D 109.5 . . ?
O2A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
O2A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C2A C25A C27A 111.1(9) . . ?
C2A C25A C26A 105.3(8) . . ?
C27A C25A C26A 111.2(9) . . ?
C2A C25A H25B 109.7 . . ?
C27A C25A H25B 109.7 . . ?
C26A C25A H25B 109.7 . . ?
C27B C25B C26B 106.6(10) . . ?
C27B C25B C2A 113.6(10) . . ?
C26B C25B C2A 113.8(7) . . ?
C27B C25B H25C 107.5 . . ?
C26B C25B H25C 107.5 . . ?
C2A C25B H25C 107.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25B C27B H27G 109.5 . . ?
C25B C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?
C25B C27B H27I 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C6A C28A C31A 109.1(2) . . ?
C6A C28A C29A 112.1(2) . . ?
C31A C28A C29A 108.1(3) . . ?
C6A C28A C30A 109.6(2) . . ?
C31A C28A C30A 109.1(3) . . ?
C29A C28A C30A 108.7(3) . . ?
C28A C29A H29G 109.5 . . ?
C28A C29A H29H 109.5 . . ?
H29G C29A H29H 109.5 . . ?
C28A C29A H29I 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
C28A C30A H30G 109.5 . . ?
C28A C30A H30H 109.5 . . ?
H30G C30A H30H 109.5 . . ?
C28A C30A H30I 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
C28A C31A H31G 109.5 . . ?
C28A C31A H31H 109.5 . . ?
H31G C31A H31H 109.5 . . ?
C28A C31A H31I 109.5 . . ?
H31G C31A H31I 109.5 . . ?
H31H C31A H31I 109.5 . . ?
C45A C32A C39A 107.6(2) . . ?
C45A C32A C33A 111.64(19) . . ?
C39A C32A C33A 108.9(2) . . ?
C45A C32A C8A 111.5(2) . . ?
C39A C32A C8A 109.11(19) . . ?
C33A C32A C8A 108.03(19) . . ?
C38A C33A C34A 117.1(2) . . ?
C38A C33A C32A 123.0(2) . . ?
C34A C33A C32A 119.7(2) . . ?
C35A C34A C33A 121.1(3) . . ?
C35A C34A H34B 119.5 . . ?
C33A C34A H34B 119.5 . . ?
C36A C35A C34A 121.0(3) . . ?
C36A C35A H35B 119.5 . . ?
C34A C35A H35B 119.5 . . ?
C35A C36A C37A 119.2(3) . . ?
C35A C36A H36B 120.4 . . ?
C37A C36A H36B 120.4 . . ?
C36A C37A C38A 119.8(3) . . ?
C36A C37A H37B 120.1 . . ?
C38A C37A H37B 120.1 . . ?
C33A C38A C37A 121.9(3) . . ?
C33A C38A H38B 119.0 . . ?
C37A C38A H38B 119.0 . . ?
C44A C39A C40A 117.4(3) . . ?
C44A C39A C32A 119.8(2) . . ?
C40A C39A C32A 122.8(2) . . ?
C41A C40A C39A 120.4(3) . . ?
C41A C40A H40B 119.8 . . ?
C39A C40A H40B 119.8 . . ?
C42A C41A C40A 120.9(3) . . ?
C42A C41A H41B 119.5 . . ?
C40A C41A H41B 119.5 . . ?
C41A C42A C43A 119.1(3) . . ?
C41A C42A H42B 120.5 . . ?
C43A C42A H42B 120.5 . . ?
C42A C43A C44A 120.2(3) . . ?
C42A C43A H43B 119.9 . . ?
C44A C43A H43B 119.9 . . ?
C39A C44A C43A 122.0(3) . . ?
C39A C44A H44B 119.0 . . ?
C43A C44A H44B 119.0 . . ?
C50A C45A C46A 117.3(2) . . ?
C50A C45A C32A 123.3(2) . . ?
C46A C45A C32A 119.3(2) . . ?
C47A C46A C45A 121.3(3) . . ?
C47A C46A H46B 119.3 . . ?
C45A C46A H46B 119.3 . . ?
C48A C47A C46A 121.0(3) . . ?
C48A C47A H47B 119.5 . . ?
C46A C47A H47B 119.5 . . ?
C47A C48A C49A 119.2(3) . . ?
C47A C48A H48B 120.4 . . ?
C49A C48A H48B 120.4 . . ?
C48A C49A C50A 120.2(3) . . ?
C48A C49A H49B 119.9 . . ?
C50A C49A H49B 119.9 . . ?
C45A C50A C49A 120.9(3) . . ?
C45A C50A H50B 119.6 . . ?
C49A C50A H50B 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1016337'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H51 N O2 Zr'
_chemical_formula_weight         777.13

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.249(4)
_cell_length_b                   10.086(4)
_cell_length_c                   20.139(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.780(7)
_cell_angle_gamma                90.00
_cell_volume                     2030.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9731
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9212
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_process_details   sadads

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13455
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6835
_reflns_number_gt                5337
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0790P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   -0.01(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6835
_refine_ls_number_parameters     478
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.57801(4) 0.13612(5) 0.87544(2) 0.04000(14) Uani 1 1 d . . .
O1 O 0.5434(3) 0.0685(3) 0.77933(18) 0.0417(8) Uani 1 1 d . . .
O2 O 0.5201(4) 0.1734(4) 0.9603(2) 0.0621(12) Uani 1 1 d . . .
N1 N 0.3617(4) 0.0521(4) 0.8594(2) 0.0410(10) Uani 1 1 d . . .
C1 C 0.4012(5) 0.1353(10) 0.9793(3) 0.0690(14) Uani 1 1 d . . .
H1A H 0.3711 0.2059 1.0050 0.083 Uiso 1 1 calc R . .
H1B H 0.4171 0.0569 1.0078 0.083 Uiso 1 1 calc R . .
C2 C 0.2936(5) 0.1060(6) 0.9143(3) 0.0529(16) Uani 1 1 d . . .
H2A H 0.2434 0.1869 0.8982 0.063 Uiso 1 1 calc R . .
C3 C 0.2770(4) 0.0814(5) 0.7899(3) 0.0422(12) Uani 1 1 d . . .
H3A H 0.2770 0.1764 0.7826 0.051 Uiso 1 1 calc R . .
H3B H 0.1856 0.0551 0.7892 0.051 Uiso 1 1 calc R . .
C4 C 0.3200(4) 0.0145(5) 0.7319(3) 0.0420(12) Uani 1 1 d . . .
C5 C 0.2245(4) -0.0494(5) 0.6820(3) 0.0473(13) Uani 1 1 d . . .
H5A H 0.1361 -0.0502 0.6864 0.057 Uiso 1 1 calc R . .
C6 C 0.2553(4) -0.1112(5) 0.6263(3) 0.0434(12) Uani 1 1 d . . .
C7 C 0.3900(4) -0.1060(5) 0.6226(3) 0.0386(11) Uani 1 1 d . . .
H7A H 0.4150 -0.1450 0.5854 0.046 Uiso 1 1 calc R . .
C8 C 0.4894(4) -0.0442(5) 0.6726(3) 0.0371(11) Uani 1 1 d . . .
C9 C 0.4519(4) 0.0137(5) 0.7268(3) 0.0404(12) Uani 1 1 d . . .
C27 C 0.1499(4) -0.1841(6) 0.5729(3) 0.0485(13) Uani 1 1 d . . .
C28 C 0.0617(6) -0.0832(8) 0.5283(4) 0.080(2) Uani 1 1 d . . .
H28A H 0.1152 -0.0303 0.5049 0.119 Uiso 1 1 calc R . .
H28B H 0.0202 -0.0270 0.5561 0.119 Uiso 1 1 calc R . .
H28C H -0.0061 -0.1284 0.4956 0.119 Uiso 1 1 calc R . .
C29 C 0.0609(7) -0.2666(8) 0.6093(4) 0.087(2) Uani 1 1 d . . .
H29A H 0.0212 -0.2097 0.6376 0.131 Uiso 1 1 calc R . .
H29B H 0.1141 -0.3329 0.6370 0.131 Uiso 1 1 calc R . .
H29C H -0.0083 -0.3088 0.5761 0.131 Uiso 1 1 calc R . .
C30 C 0.2140(6) -0.2765(10) 0.5276(4) 0.098(3) Uani 1 1 d . . .
H30A H 0.2693 -0.2252 0.5046 0.147 Uiso 1 1 calc R . .
H30B H 0.1449 -0.3194 0.4947 0.147 Uiso 1 1 calc R . .
H30C H 0.2677 -0.3423 0.5556 0.147 Uiso 1 1 calc R . .
C24 C 0.1988(6) -0.0035(7) 0.9243(4) 0.0665(18) Uani 1 1 d . . .
H24A H 0.1852 -0.0020 0.9704 0.080 Uiso 1 1 calc R . .
H24B H 0.1128 0.0074 0.8929 0.080 Uiso 1 1 calc R . .
C25 C 0.2613(7) -0.1288(7) 0.9110(5) 0.087(2) Uani 1 1 d . . .
H25A H 0.1957 -0.1858 0.8826 0.105 Uiso 1 1 calc R . .
H25B H 0.2973 -0.1745 0.9534 0.105 Uiso 1 1 calc R . .
C26 C 0.3754(5) -0.0953(6) 0.8742(4) 0.0603(17) Uani 1 1 d . . .
H26A H 0.4621 -0.1152 0.9031 0.072 Uiso 1 1 calc R . .
H26B H 0.3652 -0.1455 0.8323 0.072 Uiso 1 1 calc R . .
C31 C 0.6400(4) -0.0611(5) 0.6688(3) 0.0375(11) Uani 1 1 d . . .
C32 C 0.7119(5) 0.0751(5) 0.6680(3) 0.0406(12) Uani 1 1 d . . .
C33 C 0.6497(6) 0.1944(6) 0.6710(3) 0.0573(16) Uani 1 1 d . . .
H33A H 0.5610 0.1960 0.6749 0.069 Uiso 1 1 calc R . .
C34 C 0.7177(8) 0.3135(7) 0.6683(4) 0.0703(19) Uani 1 1 d . . .
H34A H 0.6734 0.3933 0.6703 0.084 Uiso 1 1 calc R . .
C35 C 0.8457(8) 0.3152(7) 0.6627(4) 0.080(2) Uani 1 1 d . . .
H35A H 0.8908 0.3952 0.6627 0.096 Uiso 1 1 calc R . .
C36 C 0.9098(6) 0.1970(7) 0.6568(4) 0.0694(19) Uani 1 1 d . . .
H36A H 0.9983 0.1965 0.6523 0.083 Uiso 1 1 calc R . .
C37 C 0.8413(5) 0.0792(6) 0.6576(3) 0.0595(17) Uani 1 1 d . . .
H37A H 0.8832 0.0000 0.6510 0.071 Uiso 1 1 calc R . .
C38 C 0.6506(4) -0.1366(6) 0.6035(3) 0.0487(14) Uani 1 1 d . . .
C39 C 0.6318(6) -0.0696(7) 0.5412(3) 0.0646(17) Uani 1 1 d . . .
H39A H 0.6187 0.0217 0.5404 0.078 Uiso 1 1 calc R . .
C40 C 0.6322(7) -0.1352(10) 0.4802(4) 0.086(2) Uani 1 1 d . . .
H40A H 0.6186 -0.0889 0.4393 0.104 Uiso 1 1 calc R . .
C41 C 0.6530(7) -0.2691(10) 0.4819(5) 0.092(3) Uani 1 1 d . . .
H41A H 0.6534 -0.3142 0.4417 0.111 Uiso 1 1 calc R . .
C42 C 0.6734(7) -0.3380(9) 0.5419(4) 0.088(3) Uani 1 1 d . . .
H42A H 0.6885 -0.4289 0.5422 0.106 Uiso 1 1 calc R . .
C43 C 0.6715(5) -0.2723(6) 0.6022(4) 0.0600(16) Uani 1 1 d . . .
H43A H 0.6845 -0.3202 0.6426 0.072 Uiso 1 1 calc R . .
C44 C 0.7050(5) -0.1479(5) 0.7310(3) 0.0446(12) Uani 1 1 d . . .
C45 C 0.8422(5) -0.1518(7) 0.7584(4) 0.0708(19) Uani 1 1 d . . .
H45A H 0.8982 -0.0926 0.7427 0.085 Uiso 1 1 calc R . .
C46 C 0.8968(7) -0.2429(8) 0.8089(5) 0.093(3) Uani 1 1 d . . .
H46A H 0.9892 -0.2462 0.8242 0.111 Uiso 1 1 calc R . .
C47 C 0.8173(7) -0.3297(6) 0.8374(4) 0.093(3) Uani 1 1 d . . .
H47A H 0.8539 -0.3877 0.8725 0.112 Uiso 1 1 calc R . .
C48 C 0.6828(7) -0.3240(6) 0.8105(4) 0.075(2) Uani 1 1 d . . .
H48A H 0.6269 -0.3810 0.8276 0.090 Uiso 1 1 calc R . .
C49 C 0.6264(5) -0.2376(5) 0.7592(4) 0.0624(18) Uani 1 1 d . . .
H49A H 0.5341 -0.2384 0.7428 0.075 Uiso 1 1 calc R . .
C17 C 0.6071(5) 0.3529(5) 0.8497(3) 0.0524(14) Uani 1 1 d . . .
H17A H 0.6518 0.4016 0.8899 0.063 Uiso 1 1 calc R . .
H17B H 0.6593 0.3604 0.8152 0.063 Uiso 1 1 calc R . .
C18 C 0.4679(6) 0.4032(5) 0.8238(4) 0.0618(18) Uani 1 1 d . . .
C19 C 0.3899(7) 0.4488(7) 0.8660(4) 0.0687(18) Uani 1 1 d . . .
H19A H 0.4247 0.4505 0.9127 0.082 Uiso 1 1 calc R . .
C20 C 0.2585(7) 0.4931(7) 0.8403(5) 0.079(2) Uani 1 1 d . . .
H20A H 0.2059 0.5226 0.8695 0.095 Uiso 1 1 calc R . .
C21 C 0.2077(9) 0.4919(9) 0.7684(6) 0.110(3) Uani 1 1 d . . .
H21A H 0.1224 0.5237 0.7495 0.132 Uiso 1 1 calc R . .
C22 C 0.2806(9) 0.4469(9) 0.7312(6) 0.112(3) Uani 1 1 d . . .
H22A H 0.2423 0.4404 0.6850 0.135 Uiso 1 1 calc R . .
C23 C 0.4135(7) 0.4055(7) 0.7520(4) 0.0709(19) Uani 1 1 d . . .
H23A H 0.4638 0.3809 0.7209 0.085 Uiso 1 1 calc R . .
C10 C 0.7458(5) -0.0051(6) 0.9224(3) 0.0530(14) Uani 1 1 d . . .
H10A H 0.7413 -0.0364 0.9674 0.064 Uiso 1 1 calc R . .
H10B H 0.7571 -0.0784 0.8929 0.064 Uiso 1 1 calc R . .
C11 C 0.8400(4) 0.1018(5) 0.9230(3) 0.0445(14) Uani 1 1 d . . .
C12 C 0.8976(5) 0.1711(5) 0.9827(3) 0.0500(15) Uani 1 1 d . . .
H12A H 0.8825 0.1409 1.0240 0.060 Uiso 1 1 calc R . .
C13 C 0.9749(6) 0.2813(7) 0.9824(4) 0.0616(16) Uani 1 1 d U . .
H13A H 1.0125 0.3240 1.0231 0.074 Uiso 1 1 calc R . .
C14 C 0.9971(6) 0.3286(7) 0.9226(4) 0.0723(19) Uani 1 1 d U . .
H14A H 1.0503 0.4033 0.9227 0.087 Uiso 1 1 calc R . .
C15 C 0.9416(6) 0.2671(7) 0.8622(4) 0.0641(17) Uani 1 1 d . . .
H15A H 0.9573 0.2999 0.8215 0.077 Uiso 1 1 calc R . .
C16 C 0.8618(5) 0.1555(7) 0.8621(3) 0.0535(15) Uani 1 1 d . . .
H16A H 0.8221 0.1158 0.8209 0.064 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 O2 1.966(4) . ?
Zr1 O1 2.008(4) . ?
Zr1 C10 2.272(5) . ?
Zr1 C17 2.282(5) . ?
Zr1 N1 2.328(4) . ?
O1 C9 1.366(6) . ?
O2 C1 1.409(6) . ?
N1 C3 1.504(6) . ?
N1 C26 1.516(7) . ?
N1 C2 1.532(7) . ?
C1 C2 1.542(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C24 1.513(8) . ?
C2 H2A 0.9800 . ?
C3 C4 1.497(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.379(6) . ?
C4 C5 1.397(7) . ?
C5 C6 1.379(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.400(6) . ?
C6 C27 1.533(7) . ?
C7 C8 1.410(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.366(7) . ?
C8 C31 1.571(6) . ?
C27 C28 1.516(9) . ?
C27 C29 1.535(9) . ?
C27 C30 1.549(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 C25 1.468(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.553(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C31 C38 1.544(7) . ?
C31 C44 1.553(7) . ?
C31 C32 1.561(7) . ?
C32 C33 1.369(7) . ?
C32 C37 1.387(7) . ?
C33 C34 1.397(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.342(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.379(11) . ?
C35 H35A 0.9300 . ?
C36 C37 1.382(8) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C43 1.386(8) . ?
C38 C39 1.402(9) . ?
C39 C40 1.396(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.366(13) . ?
C40 H40A 0.9300 . ?
C41 C42 1.368(12) . ?
C41 H41A 0.9300 . ?
C42 C43 1.388(9) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C45 1.393(7) . ?
C44 C49 1.412(8) . ?
C45 C46 1.392(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.403(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.366(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.376(9) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C17 C18 1.495(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.369(9) . ?
C18 C23 1.429(10) . ?
C19 C20 1.405(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.427(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.253(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.396(10) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C10 C11 1.445(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.404(7) . ?
C11 C16 1.403(8) . ?
C12 C13 1.366(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.361(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.372(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.392(9) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?

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 151.66(14) . . ?
O2 Zr1 C10 96.0(2) . . ?
O1 Zr1 C10 98.28(19) . . ?
O2 Zr1 C17 95.4(2) . . ?
O1 Zr1 C17 96.4(2) . . ?
C10 Zr1 C17 124.77(19) . . ?
O2 Zr1 N1 74.27(15) . . ?
O1 Zr1 N1 77.47(14) . . ?
C10 Zr1 N1 116.08(17) . . ?
C17 Zr1 N1 119.04(16) . . ?
C9 O1 Zr1 146.0(3) . . ?
C1 O2 Zr1 129.0(4) . . ?
C3 N1 C26 112.6(4) . . ?
C3 N1 C2 109.9(4) . . ?
C26 N1 C2 104.1(5) . . ?
C3 N1 Zr1 113.2(3) . . ?
C26 N1 Zr1 106.6(3) . . ?
C2 N1 Zr1 110.1(3) . . ?
O2 C1 C2 108.7(4) . . ?
O2 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O2 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C24 C2 N1 104.2(5) . . ?
C24 C2 C1 112.8(6) . . ?
N1 C2 C1 109.0(4) . . ?
C24 C2 H2A 110.2 . . ?
N1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N1 C3 C4 115.4(4) . . ?
N1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C9 C4 C5 119.1(5) . . ?
C9 C4 C3 121.6(4) . . ?
C5 C4 C3 119.3(4) . . ?
C6 C5 C4 123.0(5) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C5 C6 C7 115.6(5) . . ?
C5 C6 C27 122.3(4) . . ?
C7 C6 C27 122.1(5) . . ?
C6 C7 C8 122.9(5) . . ?
C6 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 C31 122.5(4) . . ?
C7 C8 C31 118.7(4) . . ?
O1 C9 C8 121.7(4) . . ?
O1 C9 C4 117.1(5) . . ?
C8 C9 C4 121.1(4) . . ?
C28 C27 C29 107.9(5) . . ?
C28 C27 C6 109.2(5) . . ?
C29 C27 C6 109.0(5) . . ?
C28 C27 C30 109.3(6) . . ?
C29 C27 C30 109.2(6) . . ?
C6 C27 C30 112.1(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C24 C2 106.6(5) . . ?
C25 C24 H24A 110.4 . . ?
C2 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C2 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 C26 107.7(5) . . ?
C24 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
C24 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N1 C26 C25 105.1(5) . . ?
N1 C26 H26A 110.7 . . ?
C25 C26 H26A 110.7 . . ?
N1 C26 H26B 110.7 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C38 C31 C44 108.1(4) . . ?
C38 C31 C32 107.6(4) . . ?
C44 C31 C32 112.7(4) . . ?
C38 C31 C8 110.4(4) . . ?
C44 C31 C8 105.8(4) . . ?
C32 C31 C8 112.1(4) . . ?
C33 C32 C37 116.8(5) . . ?
C33 C32 C31 123.2(4) . . ?
C37 C32 C31 119.8(5) . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 121.3(7) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C34 C35 C36 119.3(6) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C37 C36 C35 119.3(6) . . ?
C37 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C36 C37 C32 122.1(6) . . ?
C36 C37 H37A 118.9 . . ?
C32 C37 H37A 118.9 . . ?
C43 C38 C39 116.8(6) . . ?
C43 C38 C31 122.9(6) . . ?
C39 C38 C31 120.2(5) . . ?
C40 C39 C38 122.2(7) . . ?
C40 C39 H39A 118.9 . . ?
C38 C39 H39A 118.9 . . ?
C41 C40 C39 118.5(9) . . ?
C41 C40 H40A 120.8 . . ?
C39 C40 H40A 120.8 . . ?
C40 C41 C42 121.2(8) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C42 C43 120.1(8) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C38 C43 C42 121.3(7) . . ?
C38 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C45 C44 C49 116.0(5) . . ?
C45 C44 C31 123.4(5) . . ?
C49 C44 C31 120.4(4) . . ?
C44 C45 C46 121.0(6) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C47 C46 C45 122.3(6) . . ?
C47 C46 H46A 118.8 . . ?
C45 C46 H46A 118.8 . . ?
C48 C47 C46 116.0(6) . . ?
C48 C47 H47A 122.0 . . ?
C46 C47 H47A 122.0 . . ?
C47 C48 C49 123.0(6) . . ?
C47 C48 H48A 118.5 . . ?
C49 C48 H48A 118.5 . . ?
C48 C49 C44 121.7(5) . . ?
C48 C49 H49A 119.2 . . ?
C44 C49 H49A 119.2 . . ?
C18 C17 Zr1 104.0(3) . . ?
C18 C17 H17A 111.0 . . ?
Zr1 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
Zr1 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C23 118.1(6) . . ?
C19 C18 C17 122.7(7) . . ?
C23 C18 C17 119.2(6) . . ?
C18 C19 C20 121.5(7) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C19 C20 C21 118.4(7) . . ?
C19 C20 H20A 120.8 . . ?
C21 C20 H20A 120.8 . . ?
C22 C21 C20 118.5(8) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C21 C22 C23 126.9(10) . . ?
C21 C22 H22A 116.6 . . ?
C23 C22 H22A 116.6 . . ?
C22 C23 C18 116.4(7) . . ?
C22 C23 H23A 121.8 . . ?
C18 C23 H23A 121.8 . . ?
C11 C10 Zr1 88.8(3) . . ?
C11 C10 H10A 113.9 . . ?
Zr1 C10 H10A 113.9 . . ?
C11 C10 H10B 113.9 . . ?
Zr1 C10 H10B 113.9 . . ?
H10A C10 H10B 111.1 . . ?
C12 C11 C16 116.1(5) . . ?
C12 C11 C10 122.1(5) . . ?
C16 C11 C10 121.0(5) . . ?
C13 C12 C11 122.4(6) . . ?
C13 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C11 121.2(6) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?

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 C9 0.4(7) . . . . ?
C10 Zr1 O1 C9 119.9(5) . . . . ?
C17 Zr1 O1 C9 -113.5(5) . . . . ?
N1 Zr1 O1 C9 4.9(5) . . . . ?
O1 Zr1 O2 C1 9.4(7) . . . . ?
C10 Zr1 O2 C1 -110.6(6) . . . . ?
C17 Zr1 O2 C1 123.6(6) . . . . ?
N1 Zr1 O2 C1 4.9(6) . . . . ?
O2 Zr1 N1 C3 137.8(3) . . . . ?
O1 Zr1 N1 C3 -40.0(3) . . . . ?
C10 Zr1 N1 C3 -133.2(3) . . . . ?
C17 Zr1 N1 C3 50.4(4) . . . . ?
O2 Zr1 N1 C26 -97.9(4) . . . . ?
O1 Zr1 N1 C26 84.3(4) . . . . ?
C10 Zr1 N1 C26 -8.9(5) . . . . ?
C17 Zr1 N1 C26 174.7(4) . . . . ?
O2 Zr1 N1 C2 14.4(3) . . . . ?
O1 Zr1 N1 C2 -163.4(3) . . . . ?
C10 Zr1 N1 C2 103.4(4) . . . . ?
C17 Zr1 N1 C2 -73.0(4) . . . . ?
Zr1 O2 C1 C2 -22.5(10) . . . . ?
C3 N1 C2 C24 85.5(5) . . . . ?
C26 N1 C2 C24 -35.3(5) . . . . ?
Zr1 N1 C2 C24 -149.2(4) . . . . ?
C3 N1 C2 C1 -154.0(5) . . . . ?
C26 N1 C2 C1 85.3(6) . . . . ?
Zr1 N1 C2 C1 -28.7(6) . . . . ?
O2 C1 C2 C24 146.7(6) . . . . ?
O2 C1 C2 N1 31.5(9) . . . . ?
C26 N1 C3 C4 -54.6(6) . . . . ?
C2 N1 C3 C4 -170.1(4) . . . . ?
Zr1 N1 C3 C4 66.4(5) . . . . ?
N1 C3 C4 C9 -46.4(7) . . . . ?
N1 C3 C4 C5 133.1(5) . . . . ?
C9 C4 C5 C6 -1.6(8) . . . . ?
C3 C4 C5 C6 178.8(5) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C4 C5 C6 C27 178.3(5) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C27 C6 C7 C8 -177.3(5) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C6 C7 C8 C31 171.6(5) . . . . ?
Zr1 O1 C9 C8 -164.5(4) . . . . ?
Zr1 O1 C9 C4 13.1(8) . . . . ?
C7 C8 C9 O1 176.0(4) . . . . ?
C31 C8 C9 O1 4.4(7) . . . . ?
C7 C8 C9 C4 -1.4(7) . . . . ?
C31 C8 C9 C4 -173.1(5) . . . . ?
C5 C4 C9 O1 -175.1(5) . . . . ?
C3 C4 C9 O1 4.4(7) . . . . ?
C5 C4 C9 C8 2.4(8) . . . . ?
C3 C4 C9 C8 -178.0(5) . . . . ?
C5 C6 C27 C28 74.6(7) . . . . ?
C7 C6 C27 C28 -107.0(6) . . . . ?
C5 C6 C27 C29 -43.1(8) . . . . ?
C7 C6 C27 C29 135.3(6) . . . . ?
C5 C6 C27 C30 -164.1(6) . . . . ?
C7 C6 C27 C30 14.3(9) . . . . ?
N1 C2 C24 C25 31.3(7) . . . . ?
C1 C2 C24 C25 -86.8(7) . . . . ?
C2 C24 C25 C26 -15.0(8) . . . . ?
C3 N1 C26 C25 -93.0(6) . . . . ?
C2 N1 C26 C25 26.0(6) . . . . ?
Zr1 N1 C26 C25 142.4(5) . . . . ?
C24 C25 C26 N1 -7.2(8) . . . . ?
C9 C8 C31 C38 176.8(5) . . . . ?
C7 C8 C31 C38 5.2(7) . . . . ?
C9 C8 C31 C44 60.1(6) . . . . ?
C7 C8 C31 C44 -111.5(5) . . . . ?
C9 C8 C31 C32 -63.1(6) . . . . ?
C7 C8 C31 C32 125.2(5) . . . . ?
C38 C31 C32 C33 122.4(6) . . . . ?
C44 C31 C32 C33 -118.5(6) . . . . ?
C8 C31 C32 C33 0.7(8) . . . . ?
C38 C31 C32 C37 -51.7(6) . . . . ?
C44 C31 C32 C37 67.4(7) . . . . ?
C8 C31 C32 C37 -173.3(5) . . . . ?
C37 C32 C33 C34 -4.1(10) . . . . ?
C31 C32 C33 C34 -178.3(6) . . . . ?
C32 C33 C34 C35 -0.1(12) . . . . ?
C33 C34 C35 C36 2.6(12) . . . . ?
C34 C35 C36 C37 -0.7(12) . . . . ?
C35 C36 C37 C32 -3.7(11) . . . . ?
C33 C32 C37 C36 6.0(10) . . . . ?
C31 C32 C37 C36 -179.6(6) . . . . ?
C44 C31 C38 C43 19.8(6) . . . . ?
C32 C31 C38 C43 141.8(5) . . . . ?
C8 C31 C38 C43 -95.5(6) . . . . ?
C44 C31 C38 C39 -163.7(5) . . . . ?
C32 C31 C38 C39 -41.6(6) . . . . ?
C8 C31 C38 C39 81.0(6) . . . . ?
C43 C38 C39 C40 0.8(9) . . . . ?
C31 C38 C39 C40 -175.9(5) . . . . ?
C38 C39 C40 C41 -0.7(11) . . . . ?
C39 C40 C41 C42 -0.1(12) . . . . ?
C40 C41 C42 C43 0.8(12) . . . . ?
C39 C38 C43 C42 -0.1(8) . . . . ?
C31 C38 C43 C42 176.6(5) . . . . ?
C41 C42 C43 C38 -0.7(10) . . . . ?
C38 C31 C44 C45 82.6(6) . . . . ?
C32 C31 C44 C45 -36.2(7) . . . . ?
C8 C31 C44 C45 -159.1(5) . . . . ?
C38 C31 C44 C49 -91.6(6) . . . . ?
C32 C31 C44 C49 149.5(5) . . . . ?
C8 C31 C44 C49 26.7(6) . . . . ?
C49 C44 C45 C46 2.2(10) . . . . ?
C31 C44 C45 C46 -172.2(7) . . . . ?
C44 C45 C46 C47 -3.6(13) . . . . ?
C45 C46 C47 C48 2.9(13) . . . . ?
C46 C47 C48 C49 -0.9(12) . . . . ?
C47 C48 C49 C44 -0.3(11) . . . . ?
C45 C44 C49 C48 -0.4(9) . . . . ?
C31 C44 C49 C48 174.3(6) . . . . ?
O2 Zr1 C17 C18 -76.1(5) . . . . ?
O1 Zr1 C17 C18 78.0(4) . . . . ?
C10 Zr1 C17 C18 -177.3(4) . . . . ?
N1 Zr1 C17 C18 -1.2(5) . . . . ?
Zr1 C17 C18 C19 84.9(6) . . . . ?
Zr1 C17 C18 C23 -95.8(6) . . . . ?
C23 C18 C19 C20 1.9(10) . . . . ?
C17 C18 C19 C20 -178.7(6) . . . . ?
C18 C19 C20 C21 -1.1(11) . . . . ?
C19 C20 C21 C22 2.5(14) . . . . ?
C20 C21 C22 C23 -5.2(17) . . . . ?
C21 C22 C23 C18 6.0(15) . . . . ?
C19 C18 C23 C22 -4.0(10) . . . . ?
C17 C18 C23 C22 176.7(7) . . . . ?
O2 Zr1 C10 C11 -100.5(3) . . . . ?
O1 Zr1 C10 C11 104.0(3) . . . . ?
C17 Zr1 C10 C11 0.3(5) . . . . ?
N1 Zr1 C10 C11 -175.9(3) . . . . ?
Zr1 C10 C11 C12 103.1(4) . . . . ?
Zr1 C10 C11 C16 -66.4(5) . . . . ?
C16 C11 C12 C13 -2.6(7) . . . . ?
C10 C11 C12 C13 -172.6(5) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 0.4(10) . . . . ?
C13 C14 C15 C16 0.1(10) . . . . ?
C14 C15 C16 C11 -2.0(9) . . . . ?
C12 C11 C16 C15 3.2(7) . . . . ?
C10 C11 C16 C15 173.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1016338'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H55 N O2 Zr'
_chemical_formula_weight         805.18

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   P2(1)2(1)2(1)

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

_cell_length_a                   10.4071(8)
_cell_length_b                   20.0669(15)
_cell_length_c                   20.1804(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4214.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    7522
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41831
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         30.54
_reflns_number_total             12891
_reflns_number_gt                10164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   -0.03(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12891
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002

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 0.36353(2) 0.272366(11) 0.216973(12) 0.01740(5) Uani 1 1 d . . .
O1 O 0.38671(14) 0.33155(7) 0.29654(8) 0.0175(3) Uani 1 1 d . . .
O2 O 0.25371(17) 0.23651(9) 0.14560(9) 0.0260(4) Uani 1 1 d . . .
N1 N 0.16408(17) 0.32680(9) 0.22570(10) 0.0170(4) Uani 1 1 d . . .
C1 C 0.1331(3) 0.26013(13) 0.12158(13) 0.0286(6) Uani 1 1 d . . .
C2 C 0.0672(2) 0.29354(13) 0.18115(13) 0.0222(5) Uani 1 1 d . . .
H2 H 0.0225 0.2581 0.2073 0.027 Uiso 1 1 calc R . .
C3 C 0.1138(2) 0.32703(11) 0.29513(12) 0.0190(5) Uani 1 1 d . . .
H3A H 0.1116 0.2805 0.3114 0.023 Uiso 1 1 calc R . .
H3B H 0.0243 0.3437 0.2944 0.023 Uiso 1 1 calc R . .
C4 C 0.1895(2) 0.36833(11) 0.34355(13) 0.0171(5) Uani 1 1 d . . .
C5 C 0.1251(2) 0.40632(11) 0.39042(12) 0.0193(5) Uani 1 1 d . . .
H5 H 0.0338 0.4058 0.3907 0.023 Uiso 1 1 calc R . .
C6 C 0.1891(2) 0.44506(12) 0.43681(13) 0.0182(5) Uani 1 1 d . . .
C7 C 0.3244(2) 0.44689(12) 0.43231(12) 0.0175(5) Uani 1 1 d . . .
H7 H 0.3702 0.4746 0.4623 0.021 Uiso 1 1 calc R . .
C8 C 0.3938(2) 0.41036(11) 0.38634(12) 0.0149(4) Uani 1 1 d . . .
C9 C 0.3253(2) 0.36878(11) 0.34167(12) 0.0153(4) Uani 1 1 d . . .
C29 C 0.1206(2) 0.48780(13) 0.48875(14) 0.0244(5) Uani 1 1 d . . .
C30 C 0.1411(4) 0.56148(16) 0.4736(2) 0.0541(10) Uani 1 1 d . . .
H30A H 0.1029 0.5722 0.4305 0.081 Uiso 1 1 calc R . .
H30B H 0.2334 0.5711 0.4724 0.081 Uiso 1 1 calc R . .
H30C H 0.1003 0.5885 0.5081 0.081 Uiso 1 1 calc R . .
C31 C 0.1797(3) 0.4748(2) 0.55833(17) 0.0497(9) Uani 1 1 d . . .
H31A H 0.1425 0.5059 0.5905 0.075 Uiso 1 1 calc R . .
H31B H 0.2730 0.4813 0.5564 0.075 Uiso 1 1 calc R . .
H31C H 0.1611 0.4289 0.5720 0.075 Uiso 1 1 calc R . .
C32 C -0.0217(3) 0.4726(2) 0.4940(2) 0.0562(11) Uani 1 1 d . . .
H32A H -0.0603 0.5007 0.5284 0.084 Uiso 1 1 calc R . .
H32B H -0.0336 0.4255 0.5056 0.084 Uiso 1 1 calc R . .
H32C H -0.0634 0.4816 0.4514 0.084 Uiso 1 1 calc R . .
C26 C -0.0305(3) 0.34843(13) 0.16574(15) 0.0285(6) Uani 1 1 d . . .
H26A H -0.0671 0.3423 0.1208 0.034 Uiso 1 1 calc R . .
H26B H -0.1015 0.3479 0.1984 0.034 Uiso 1 1 calc R . .
C27 C 0.0442(3) 0.41382(15) 0.16993(19) 0.0397(8) Uani 1 1 d . . .
H27A H -0.0014 0.4460 0.1987 0.048 Uiso 1 1 calc R . .
H27B H 0.0542 0.4337 0.1253 0.048 Uiso 1 1 calc R . .
C28 C 0.1756(2) 0.39641(12) 0.19932(13) 0.0229(5) Uani 1 1 d . . .
H28A H 0.2430 0.3987 0.1648 0.027 Uiso 1 1 calc R . .
H28B H 0.1980 0.4278 0.2354 0.027 Uiso 1 1 calc R . .
C24 C 0.1593(3) 0.30492(18) 0.06210(15) 0.0422(8) Uani 1 1 d . . .
H24A H 0.2175 0.3410 0.0752 0.063 Uiso 1 1 calc R . .
H24B H 0.0782 0.3239 0.0462 0.063 Uiso 1 1 calc R . .
H24C H 0.1991 0.2787 0.0267 0.063 Uiso 1 1 calc R . .
C25 C 0.0491(3) 0.20154(17) 0.09945(18) 0.0406(8) Uani 1 1 d . . .
H25A H 0.0879 0.1802 0.0606 0.061 Uiso 1 1 calc R . .
H25B H -0.0368 0.2178 0.0880 0.061 Uiso 1 1 calc R . .
H25C H 0.0425 0.1691 0.1356 0.061 Uiso 1 1 calc R . .
C33 C 0.5412(2) 0.41865(11) 0.37860(12) 0.0149(4) Uani 1 1 d . . .
C17 C 0.3965(2) 0.17466(12) 0.27205(15) 0.0279(6) Uani 1 1 d . . .
H17A H 0.4220 0.1388 0.2411 0.033 Uiso 1 1 calc R . .
H17B H 0.4640 0.1797 0.3063 0.033 Uiso 1 1 calc R . .
C18 C 0.2706(3) 0.16010(12) 0.30263(14) 0.0253(6) Uani 1 1 d . . .
C19 C 0.2401(3) 0.18178(14) 0.36678(16) 0.0337(7) Uani 1 1 d . . .
H19 H 0.3042 0.2033 0.3926 0.040 Uiso 1 1 calc R . .
C20 C 0.1181(4) 0.17254(15) 0.39357(17) 0.0437(9) Uani 1 1 d . . .
H20 H 0.0996 0.1881 0.4370 0.052 Uiso 1 1 calc R . .
C21 C 0.0250(3) 0.14107(17) 0.35744(19) 0.0471(9) Uani 1 1 d . . .
H21 H -0.0580 0.1345 0.3759 0.057 Uiso 1 1 calc R . .
C22 C 0.0517(3) 0.11888(16) 0.29417(19) 0.0412(8) Uani 1 1 d . . .
H22 H -0.0133 0.0972 0.2691 0.049 Uiso 1 1 calc R . .
C23 C 0.1729(3) 0.12810(14) 0.26685(15) 0.0309(7) Uani 1 1 d . . .
H23 H 0.1898 0.1125 0.2233 0.037 Uiso 1 1 calc R . .
C10 C 0.5127(3) 0.32011(14) 0.14865(14) 0.0282(6) Uani 1 1 d . . .
H10A H 0.4859 0.3235 0.1017 0.034 Uiso 1 1 calc R . .
H10B H 0.5483 0.3628 0.1651 0.034 Uiso 1 1 calc R . .
C11 C 0.5908(2) 0.26199(14) 0.16380(14) 0.0282(6) Uani 1 1 d . . .
C12 C 0.6606(2) 0.25729(13) 0.22369(17) 0.0323(6) Uani 1 1 d . . .
H12 H 0.6646 0.2950 0.2520 0.039 Uiso 1 1 calc R . .
C13 C 0.7232(3) 0.19954(16) 0.24229(18) 0.0391(8) Uani 1 1 d . . .
H13 H 0.7710 0.1986 0.2824 0.047 Uiso 1 1 calc R . .
C14 C 0.7168(3) 0.14282(17) 0.2030(2) 0.0493(10) Uani 1 1 d . . .
H14 H 0.7619 0.1035 0.2151 0.059 Uiso 1 1 calc R . .
C15 C 0.6440(3) 0.14472(16) 0.14597(18) 0.0457(8) Uani 1 1 d . . .
H15 H 0.6363 0.1057 0.1196 0.055 Uiso 1 1 calc R . .
C16 C 0.5813(3) 0.20280(16) 0.12620(17) 0.0375(7) Uani 1 1 d . . .
H16 H 0.5314 0.2026 0.0868 0.045 Uiso 1 1 calc R . .
C34 C 0.5659(2) 0.44205(11) 0.30669(12) 0.0159(5) Uani 1 1 d . . .
C35 C 0.4755(2) 0.48313(11) 0.27609(13) 0.0197(5) Uani 1 1 d . . .
H35 H 0.3962 0.4914 0.2979 0.024 Uiso 1 1 calc R . .
C36 C 0.4980(2) 0.51226(12) 0.21469(14) 0.0234(5) Uani 1 1 d . . .
H36 H 0.4341 0.5396 0.1949 0.028 Uiso 1 1 calc R . .
C37 C 0.6130(3) 0.50154(13) 0.18241(13) 0.0262(6) Uani 1 1 d . . .
H37 H 0.6295 0.5217 0.1407 0.031 Uiso 1 1 calc R . .
C38 C 0.7036(2) 0.46109(12) 0.21164(15) 0.0264(6) Uani 1 1 d . . .
H38 H 0.7827 0.4532 0.1896 0.032 Uiso 1 1 calc R . .
C39 C 0.6812(2) 0.43142(12) 0.27314(13) 0.0210(5) Uani 1 1 d . . .
H39 H 0.7451 0.4037 0.2923 0.025 Uiso 1 1 calc R . .
C40 C 0.5911(2) 0.47392(12) 0.42575(12) 0.0166(5) Uani 1 1 d . . .
C41 C 0.6244(3) 0.53741(11) 0.40454(13) 0.0213(5) Uani 1 1 d . . .
H41 H 0.6166 0.5485 0.3589 0.026 Uiso 1 1 calc R . .
C42 C 0.6694(2) 0.58549(13) 0.44927(15) 0.0276(6) Uani 1 1 d . . .
H42 H 0.6917 0.6287 0.4337 0.033 Uiso 1 1 calc R . .
C43 C 0.6815(2) 0.57063(14) 0.51538(15) 0.0278(6) Uani 1 1 d . . .
H43 H 0.7131 0.6031 0.5455 0.033 Uiso 1 1 calc R . .
C44 C 0.6472(3) 0.50777(13) 0.53773(13) 0.0255(5) Uani 1 1 d . . .
H44 H 0.6540 0.4973 0.5835 0.031 Uiso 1 1 calc R . .
C45 C 0.6027(2) 0.45990(13) 0.49343(13) 0.0219(5) Uani 1 1 d . . .
H45 H 0.5799 0.4170 0.5094 0.026 Uiso 1 1 calc R . .
C46 C 0.6124(2) 0.35336(11) 0.39794(12) 0.0163(5) Uani 1 1 d . . .
C47 C 0.5481(3) 0.29449(12) 0.41358(13) 0.0220(5) Uani 1 1 d . . .
H47 H 0.4573 0.2927 0.4094 0.026 Uiso 1 1 calc R . .
C48 C 0.6140(3) 0.23819(12) 0.43525(14) 0.0289(6) Uani 1 1 d . . .
H48 H 0.5677 0.1986 0.4451 0.035 Uiso 1 1 calc R . .
C49 C 0.7467(3) 0.23939(13) 0.44256(15) 0.0322(6) Uani 1 1 d . . .
H49 H 0.7915 0.2011 0.4577 0.039 Uiso 1 1 calc R . .
C50 C 0.8125(3) 0.29745(14) 0.42744(15) 0.0291(6) Uani 1 1 d . . .
H50 H 0.9034 0.2988 0.4317 0.035 Uiso 1 1 calc R . .
C51 C 0.7462(2) 0.35380(13) 0.40604(13) 0.0226(5) Uani 1 1 d . . .
H51 H 0.7928 0.3934 0.3967 0.027 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 O2 1.9745(17) . ?
Zr1 O1 2.0118(16) . ?
Zr1 C17 2.280(3) . ?
Zr1 C10 2.287(3) . ?
Zr1 N1 2.3521(18) . ?
Zr1 C11 2.606(3) . ?
O1 C9 1.340(3) . ?
O2 C1 1.427(3) . ?
N1 C3 1.496(3) . ?
N1 C28 1.500(3) . ?
N1 C2 1.507(3) . ?
C1 C24 1.524(4) . ?
C1 C25 1.532(4) . ?
C1 C2 1.538(4) . ?
C2 C26 1.531(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.504(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.388(3) . ?
C4 C9 1.414(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(3) . ?
C6 C29 1.530(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(3) . ?
C8 C33 1.551(3) . ?
C29 C30 1.525(4) . ?
C29 C32 1.516(4) . ?
C29 C31 1.555(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 C27 1.527(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.531(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C33 C34 1.547(3) . ?
C33 C46 1.555(3) . ?
C33 C40 1.551(3) . ?
C17 C18 1.477(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.402(4) . ?
C18 C23 1.403(4) . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C10 C11 1.454(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.413(4) . ?
C11 C12 1.413(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C34 C35 1.395(3) . ?
C34 C39 1.393(3) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.388(3) . ?
C40 C45 1.400(4) . ?
C41 C42 1.402(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.394(3) . ?
C46 C51 1.403(3) . ?
C47 C48 1.392(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?

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 150.09(7) . . ?
O2 Zr1 C17 97.43(9) . . ?
O1 Zr1 C17 95.77(9) . . ?
O2 Zr1 C10 96.08(9) . . ?
O1 Zr1 C10 98.77(9) . . ?
C17 Zr1 C10 123.51(10) . . ?
O2 Zr1 N1 73.33(7) . . ?
O1 Zr1 N1 76.81(6) . . ?
C17 Zr1 N1 119.72(8) . . ?
C10 Zr1 N1 116.72(9) . . ?
O2 Zr1 C11 101.30(8) . . ?
O1 Zr1 C11 105.49(7) . . ?
C17 Zr1 C11 89.73(9) . . ?
C10 Zr1 C11 33.79(9) . . ?
N1 Zr1 C11 150.34(8) . . ?
C9 O1 Zr1 144.52(14) . . ?
C1 O2 Zr1 129.50(15) . . ?
C3 N1 C28 110.96(18) . . ?
C3 N1 C2 109.04(17) . . ?
C28 N1 C2 104.73(19) . . ?
C3 N1 Zr1 112.34(13) . . ?
C28 N1 Zr1 109.61(13) . . ?
C2 N1 Zr1 109.89(14) . . ?
O2 C1 C24 107.8(2) . . ?
O2 C1 C25 110.2(2) . . ?
C24 C1 C25 109.0(2) . . ?
O2 C1 C2 105.8(2) . . ?
C24 C1 C2 116.0(2) . . ?
C25 C1 C2 107.9(2) . . ?
N1 C2 C26 104.30(19) . . ?
N1 C2 C1 111.2(2) . . ?
C26 C2 C1 116.8(2) . . ?
N1 C2 H2 108.1 . . ?
C26 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
N1 C3 C4 115.29(18) . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C9 119.9(2) . . ?
C5 C4 C3 119.5(2) . . ?
C9 C4 C3 120.6(2) . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 116.8(2) . . ?
C5 C6 C29 123.5(2) . . ?
C7 C6 C29 119.6(2) . . ?
C8 C7 C6 123.3(2) . . ?
C8 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 C8 C9 118.3(2) . . ?
C7 C8 C33 121.7(2) . . ?
C9 C8 C33 119.7(2) . . ?
O1 C9 C4 119.4(2) . . ?
O1 C9 C8 121.3(2) . . ?
C4 C9 C8 119.2(2) . . ?
C30 C29 C32 110.3(3) . . ?
C30 C29 C6 109.9(2) . . ?
C32 C29 C6 113.0(2) . . ?
C30 C29 C31 106.8(3) . . ?
C32 C29 C31 106.8(3) . . ?
C6 C29 C31 109.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C26 C2 105.6(2) . . ?
C27 C26 H26A 110.6 . . ?
C2 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
C2 C26 H26B 110.6 . . ?
H26A C26 H26B 108.8 . . ?
C26 C27 C28 106.3(2) . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
N1 C28 C27 106.2(2) . . ?
N1 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
N1 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C34 C33 C46 114.33(19) . . ?
C34 C33 C40 107.61(18) . . ?
C46 C33 C40 106.80(18) . . ?
C34 C33 C8 106.97(18) . . ?
C46 C33 C8 110.83(18) . . ?
C40 C33 C8 110.26(19) . . ?
C18 C17 Zr1 103.90(15) . . ?
C18 C17 H17A 111.0 . . ?
Zr1 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
Zr1 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C23 116.9(3) . . ?
C19 C18 C17 121.7(3) . . ?
C23 C18 C17 121.2(3) . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C11 C10 Zr1 85.21(16) . . ?
C11 C10 H10A 114.4 . . ?
Zr1 C10 H10A 114.4 . . ?
C11 C10 H10B 114.4 . . ?
Zr1 C10 H10B 114.4 . . ?
H10A C10 H10B 111.6 . . ?
C16 C11 C12 116.1(3) . . ?
C16 C11 C10 121.5(3) . . ?
C12 C11 C10 121.4(2) . . ?
C16 C11 Zr1 102.99(18) . . ?
C12 C11 Zr1 96.87(17) . . ?
C10 C11 Zr1 61.00(14) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C35 C34 C39 117.1(2) . . ?
C35 C34 C33 118.8(2) . . ?
C39 C34 C33 123.5(2) . . ?
C36 C35 C34 122.0(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 118.9(2) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 121.2(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 120.7(2) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C45 117.6(2) . . ?
C41 C40 C33 123.4(2) . . ?
C45 C40 C33 118.9(2) . . ?
C40 C41 C42 121.1(2) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.4(2) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 121.1(2) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
C47 C46 C51 117.1(2) . . ?
C47 C46 C33 122.9(2) . . ?
C51 C46 C33 119.8(2) . . ?
C48 C47 C46 121.5(2) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 118.9(2) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C46 121.5(2) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?

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 C9 12.1(3) . . . . ?
C17 Zr1 O1 C9 -103.8(3) . . . . ?
C10 Zr1 O1 C9 130.9(2) . . . . ?
N1 Zr1 O1 C9 15.4(2) . . . . ?
C11 Zr1 O1 C9 164.9(2) . . . . ?
O1 Zr1 O2 C1 15.5(3) . . . . ?
C17 Zr1 O2 C1 131.0(2) . . . . ?
C10 Zr1 O2 C1 -104.0(2) . . . . ?
N1 Zr1 O2 C1 12.1(2) . . . . ?
C11 Zr1 O2 C1 -137.8(2) . . . . ?
O2 Zr1 N1 C3 131.85(15) . . . . ?
O1 Zr1 N1 C3 -46.41(13) . . . . ?
C17 Zr1 N1 C3 42.74(17) . . . . ?
C10 Zr1 N1 C3 -139.70(14) . . . . ?
C11 Zr1 N1 C3 -144.62(17) . . . . ?
O2 Zr1 N1 C28 -104.31(16) . . . . ?
O1 Zr1 N1 C28 77.43(15) . . . . ?
C17 Zr1 N1 C28 166.58(16) . . . . ?
C10 Zr1 N1 C28 -15.86(19) . . . . ?
C11 Zr1 N1 C28 -20.8(2) . . . . ?
O2 Zr1 N1 C2 10.27(15) . . . . ?
O1 Zr1 N1 C2 -168.00(16) . . . . ?
C17 Zr1 N1 C2 -78.84(18) . . . . ?
C10 Zr1 N1 C2 98.72(17) . . . . ?
C11 Zr1 N1 C2 93.8(2) . . . . ?
Zr1 O2 C1 C24 94.8(2) . . . . ?
Zr1 O2 C1 C25 -146.4(2) . . . . ?
Zr1 O2 C1 C2 -29.9(3) . . . . ?
C3 N1 C2 C26 82.2(2) . . . . ?
C28 N1 C2 C26 -36.6(2) . . . . ?
Zr1 N1 C2 C26 -154.28(17) . . . . ?
C3 N1 C2 C1 -151.1(2) . . . . ?
C28 N1 C2 C1 90.1(2) . . . . ?
Zr1 N1 C2 C1 -27.6(2) . . . . ?
O2 C1 C2 N1 34.2(3) . . . . ?
C24 C1 C2 N1 -85.3(3) . . . . ?
C25 C1 C2 N1 152.2(2) . . . . ?
O2 C1 C2 C26 153.7(2) . . . . ?
C24 C1 C2 C26 34.2(3) . . . . ?
C25 C1 C2 C26 -88.3(3) . . . . ?
C28 N1 C3 C4 -55.6(2) . . . . ?
C2 N1 C3 C4 -170.42(19) . . . . ?
Zr1 N1 C3 C4 67.5(2) . . . . ?
N1 C3 C4 C5 139.6(2) . . . . ?
N1 C3 C4 C9 -40.4(3) . . . . ?
C9 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 179.5(2) . . . . ?
C4 C5 C6 C7 3.1(4) . . . . ?
C4 C5 C6 C29 179.6(2) . . . . ?
C5 C6 C7 C8 -2.7(4) . . . . ?
C29 C6 C7 C8 -179.3(2) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C8 C33 174.2(2) . . . . ?
Zr1 O1 C9 C4 6.4(4) . . . . ?
Zr1 O1 C9 C8 -171.62(17) . . . . ?
C5 C4 C9 O1 179.5(2) . . . . ?
C3 C4 C9 O1 -0.5(3) . . . . ?
C5 C4 C9 C8 -2.5(3) . . . . ?
C3 C4 C9 C8 177.5(2) . . . . ?
C7 C8 C9 O1 -179.2(2) . . . . ?
C33 C8 C9 O1 6.2(3) . . . . ?
C7 C8 C9 C4 2.8(3) . . . . ?
C33 C8 C9 C4 -171.7(2) . . . . ?
C5 C6 C29 C30 -111.5(3) . . . . ?
C7 C6 C29 C30 64.9(4) . . . . ?
C5 C6 C29 C32 12.1(4) . . . . ?
C7 C6 C29 C32 -171.4(3) . . . . ?
C5 C6 C29 C31 131.3(3) . . . . ?
C7 C6 C29 C31 -52.3(3) . . . . ?
N1 C2 C26 C27 28.5(3) . . . . ?
C1 C2 C26 C27 -94.6(3) . . . . ?
C2 C26 C27 C28 -9.7(3) . . . . ?
C3 N1 C28 C27 -86.8(3) . . . . ?
C2 N1 C28 C27 30.7(3) . . . . ?
Zr1 N1 C28 C27 148.5(2) . . . . ?
C26 C27 C28 N1 -12.8(3) . . . . ?
C7 C8 C33 C34 -119.5(2) . . . . ?
C9 C8 C33 C34 54.9(3) . . . . ?
C7 C8 C33 C46 115.3(2) . . . . ?
C9 C8 C33 C46 -70.4(3) . . . . ?
C7 C8 C33 C40 -2.8(3) . . . . ?
C9 C8 C33 C40 171.6(2) . . . . ?
O2 Zr1 C17 C18 -71.10(19) . . . . ?
O1 Zr1 C17 C18 81.99(18) . . . . ?
C10 Zr1 C17 C18 -173.49(17) . . . . ?
N1 Zr1 C17 C18 3.9(2) . . . . ?
C11 Zr1 C17 C18 -172.47(19) . . . . ?
Zr1 C17 C18 C19 -91.6(3) . . . . ?
Zr1 C17 C18 C23 83.7(3) . . . . ?
C23 C18 C19 C20 -0.6(4) . . . . ?
C17 C18 C19 C20 174.9(2) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
C17 C18 C23 C22 -175.2(2) . . . . ?
O2 Zr1 C10 C11 -101.26(17) . . . . ?
O1 Zr1 C10 C11 104.79(16) . . . . ?
C17 Zr1 C10 C11 1.8(2) . . . . ?
N1 Zr1 C10 C11 -175.63(14) . . . . ?
Zr1 C10 C11 C16 87.8(3) . . . . ?
Zr1 C10 C11 C12 -79.8(2) . . . . ?
O2 Zr1 C11 C16 -35.0(2) . . . . ?
O1 Zr1 C11 C16 158.4(2) . . . . ?
C17 Zr1 C11 C16 62.5(2) . . . . ?
C10 Zr1 C11 C16 -119.0(3) . . . . ?
N1 Zr1 C11 C16 -111.1(2) . . . . ?
O2 Zr1 C11 C12 -153.80(16) . . . . ?
O1 Zr1 C11 C12 39.64(18) . . . . ?
C17 Zr1 C11 C12 -56.28(18) . . . . ?
C10 Zr1 C11 C12 122.2(2) . . . . ?
N1 Zr1 C11 C12 130.11(18) . . . . ?
O2 Zr1 C11 C10 84.00(17) . . . . ?
O1 Zr1 C11 C10 -82.55(17) . . . . ?
C17 Zr1 C11 C10 -178.47(18) . . . . ?
N1 Zr1 C11 C10 7.9(3) . . . . ?
C16 C11 C12 C13 4.2(4) . . . . ?
C10 C11 C12 C13 172.4(3) . . . . ?
Zr1 C11 C12 C13 112.3(3) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C12 C11 C16 C15 -3.5(4) . . . . ?
C10 C11 C16 C15 -171.7(3) . . . . ?
Zr1 C11 C16 C15 -108.0(3) . . . . ?
C46 C33 C34 C35 156.4(2) . . . . ?
C40 C33 C34 C35 -85.1(2) . . . . ?
C8 C33 C34 C35 33.3(3) . . . . ?
C46 C33 C34 C39 -31.9(3) . . . . ?
C40 C33 C34 C39 86.5(3) . . . . ?
C8 C33 C34 C39 -155.0(2) . . . . ?
C39 C34 C35 C36 0.2(3) . . . . ?
C33 C34 C35 C36 172.4(2) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C35 C34 C39 C38 0.1(3) . . . . ?
C33 C34 C39 C38 -171.7(2) . . . . ?
C37 C38 C39 C34 0.0(4) . . . . ?
C34 C33 C40 C41 12.6(3) . . . . ?
C46 C33 C40 C41 135.8(2) . . . . ?
C8 C33 C40 C41 -103.7(3) . . . . ?
C34 C33 C40 C45 -167.9(2) . . . . ?
C46 C33 C40 C45 -44.7(3) . . . . ?
C8 C33 C40 C45 75.8(3) . . . . ?
C45 C40 C41 C42 0.7(4) . . . . ?
C33 C40 C41 C42 -179.8(2) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C42 C43 C44 C45 1.0(4) . . . . ?
C43 C44 C45 C40 -0.3(4) . . . . ?
C41 C40 C45 C44 -0.5(4) . . . . ?
C33 C40 C45 C44 179.9(2) . . . . ?
C34 C33 C46 C47 -115.2(3) . . . . ?
C40 C33 C46 C47 125.9(2) . . . . ?
C8 C33 C46 C47 5.7(3) . . . . ?
C34 C33 C46 C51 70.6(3) . . . . ?
C40 C33 C46 C51 -48.3(3) . . . . ?
C8 C33 C46 C51 -168.4(2) . . . . ?
C51 C46 C47 C48 -1.0(4) . . . . ?
C33 C46 C47 C48 -175.4(2) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C47 C48 C49 C50 -0.5(4) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C49 C50 C51 C46 -1.2(4) . . . . ?
C47 C46 C51 C50 1.3(4) . . . . ?
C33 C46 C51 C50 175.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1016339'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H59 N O2 Zr'
_chemical_formula_weight         833.23

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   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                   10.5049(9)
_cell_length_b                   20.1449(17)
_cell_length_c                   20.7934(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4400.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   multi-san
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34053
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9595
_reflns_number_gt                9092
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0548P)²+0.8635P] 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   -0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9595
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.637086(19) 0.221826(9) 0.234437(9) 0.01546(6) Uani 1 1 d . . .
N1 N 0.83298(16) 0.16669(8) 0.24579(8) 0.0162(4) Uani 1 1 d . . .
O1 O 0.60964(13) 0.16317(7) 0.31143(7) 0.0179(3) Uani 1 1 d . . .
O2 O 0.74940(15) 0.25486(8) 0.16607(8) 0.0196(3) Uani 1 1 d . . .
C1 C 0.8714(2) 0.23317(10) 0.14489(10) 0.0187(4) Uani 1 1 d . . .
C2 C 0.9331(2) 0.19817(10) 0.20380(11) 0.0175(4) Uani 1 1 d . . .
H2A H 0.9777 0.2328 0.2299 0.021 Uiso 1 1 calc R . .
C3 C 0.8803(2) 0.16767(11) 0.31372(10) 0.0179(4) Uani 1 1 d . . .
H3A H 0.8832 0.2143 0.3286 0.021 Uiso 1 1 calc R . .
H3B H 0.9685 0.1504 0.3143 0.021 Uiso 1 1 calc R . .
C4 C 0.8014(2) 0.12788(11) 0.36074(10) 0.0174(4) Uani 1 1 d . . .
C5 C 0.8636(2) 0.09207(11) 0.40851(10) 0.0206(4) Uani 1 1 d . . .
H5A H 0.9540 0.0930 0.4103 0.025 Uiso 1 1 calc R . .
C6 C 0.7969(2) 0.05483(11) 0.45375(11) 0.0211(5) Uani 1 1 d . . .
C7 C 0.6648(2) 0.05216(11) 0.44705(11) 0.0202(5) Uani 1 1 d . . .
H7A H 0.6179 0.0255 0.4764 0.024 Uiso 1 1 calc R . .
C8 C 0.5978(2) 0.08646(10) 0.39971(10) 0.0165(4) Uani 1 1 d . . .
C9 C 0.6684(2) 0.12669(10) 0.35693(10) 0.0170(4) Uani 1 1 d . . .
C28 C 1.0287(2) 0.14190(11) 0.19048(12) 0.0224(5) Uani 1 1 d . . .
H28A H 1.0643 0.1459 0.1466 0.027 Uiso 1 1 calc R . .
H28B H 1.0996 0.1433 0.2218 0.027 Uiso 1 1 calc R . .
C29 C 0.9531(3) 0.07707(13) 0.19739(15) 0.0336(6) Uani 1 1 d . . .
H29A H 0.9468 0.0541 0.1554 0.040 Uiso 1 1 calc R . .
H29B H 0.9951 0.0471 0.2286 0.040 Uiso 1 1 calc R . .
C30 C 0.8208(2) 0.09698(10) 0.22148(11) 0.0196(4) Uani 1 1 d . . .
H30A H 0.7580 0.0948 0.1861 0.024 Uiso 1 1 calc R . .
H30B H 0.7928 0.0670 0.2564 0.024 Uiso 1 1 calc R . .
C24 C 0.9500(2) 0.29485(11) 0.12808(12) 0.0229(5) Uani 1 1 d . . .
H24A H 0.9023 0.3214 0.0961 0.028 Uiso 1 1 calc R . .
H24B H 0.9592 0.3223 0.1673 0.028 Uiso 1 1 calc R . .
C25 C 1.0823(2) 0.28040(15) 0.10127(13) 0.0318(5) Uani 1 1 d . . .
H25A H 1.1257 0.3223 0.0918 0.048 Uiso 1 1 calc R . .
H25B H 1.0745 0.2542 0.0617 0.048 Uiso 1 1 calc R . .
H25C H 1.1316 0.2554 0.1331 0.048 Uiso 1 1 calc R . .
C26 C 0.8523(3) 0.18799(11) 0.08600(11) 0.0233(5) Uani 1 1 d . . .
H26A H 0.9360 0.1700 0.0727 0.028 Uiso 1 1 calc R . .
H26B H 0.7978 0.1501 0.0985 0.028 Uiso 1 1 calc R . .
C27 C 0.7921(3) 0.22303(15) 0.02891(12) 0.0333(6) Uani 1 1 d . . .
H27A H 0.7830 0.1917 -0.0068 0.050 Uiso 1 1 calc R . .
H27B H 0.8463 0.2601 0.0156 0.050 Uiso 1 1 calc R . .
H27C H 0.7080 0.2399 0.0412 0.050 Uiso 1 1 calc R . .
C31 C 0.8629(3) 0.01429(12) 0.50657(12) 0.0285(5) Uani 1 1 d . . .
C32 C 0.8013(4) 0.0311(2) 0.57309(15) 0.0567(10) Uani 1 1 d . . .
H32A H 0.8434 0.0053 0.6069 0.085 Uiso 1 1 calc R . .
H32B H 0.7105 0.0199 0.5721 0.085 Uiso 1 1 calc R . .
H32C H 0.8113 0.0786 0.5820 0.085 Uiso 1 1 calc R . .
C33 C 0.8418(4) -0.05835(16) 0.49344(19) 0.0620(11) Uani 1 1 d . . .
H33A H 0.8801 -0.0701 0.4520 0.093 Uiso 1 1 calc R . .
H33B H 0.7503 -0.0676 0.4922 0.093 Uiso 1 1 calc R . .
H33C H 0.8814 -0.0847 0.5276 0.093 Uiso 1 1 calc R . .
C34 C 1.0032(3) 0.02959(17) 0.51262(16) 0.0475(8) Uani 1 1 d . . .
H34A H 1.0459 0.0198 0.4718 0.071 Uiso 1 1 calc R . .
H34B H 1.0403 0.0022 0.5468 0.071 Uiso 1 1 calc R . .
H34C H 1.0144 0.0766 0.5232 0.071 Uiso 1 1 calc R . .
C17 C 0.6045(2) 0.32042(11) 0.28713(12) 0.0236(5) Uani 1 1 d . . .
H17A H 0.5770 0.3555 0.2569 0.028 Uiso 1 1 calc R . .
H17B H 0.5394 0.3155 0.3213 0.028 Uiso 1 1 calc R . .
C18 C 0.7301(2) 0.33587(11) 0.31486(12) 0.0223(5) Uani 1 1 d . . .
C19 C 0.7645(3) 0.31529(12) 0.37700(13) 0.0313(6) Uani 1 1 d . . .
H19A H 0.7030 0.2941 0.4035 0.038 Uiso 1 1 calc R . .
C20 C 0.8869(3) 0.32535(14) 0.40044(14) 0.0403(7) Uani 1 1 d . . .
H20A H 0.9085 0.3100 0.4422 0.048 Uiso 1 1 calc R . .
C21 C 0.9769(3) 0.35719(16) 0.36390(16) 0.0429(8) Uani 1 1 d . . .
H21A H 1.0603 0.3641 0.3803 0.051 Uiso 1 1 calc R . .
C22 C 0.9452(3) 0.37900(15) 0.30318(15) 0.0363(6) Uani 1 1 d . . .
H22A H 1.0071 0.4013 0.2778 0.044 Uiso 1 1 calc R . .
C23 C 0.8239(2) 0.36879(12) 0.27867(12) 0.0269(5) Uani 1 1 d . . .
H23A H 0.8039 0.3843 0.2367 0.032 Uiso 1 1 calc R . .
C10 C 0.4900(2) 0.17619(12) 0.16671(12) 0.0240(5) Uani 1 1 d . . .
H10A H 0.5188 0.1718 0.1216 0.029 Uiso 1 1 calc R . .
H10B H 0.4512 0.1345 0.1826 0.029 Uiso 1 1 calc R . .
C11 C 0.4151(2) 0.23586(11) 0.17976(12) 0.0242(5) Uani 1 1 d . . .
C12 C 0.4272(2) 0.29367(12) 0.14226(12) 0.0273(5) Uani 1 1 d . . .
H12A H 0.4784 0.2925 0.1046 0.033 Uiso 1 1 calc R . .
C13 C 0.3664(3) 0.35215(12) 0.15886(13) 0.0337(6) Uani 1 1 d . . .
H13A H 0.3750 0.3901 0.1321 0.040 Uiso 1 1 calc R . .
C14 C 0.2931(3) 0.35579(14) 0.21429(15) 0.0379(7) Uani 1 1 d . . .
H14A H 0.2501 0.3958 0.2250 0.045 Uiso 1 1 calc R . .
C15 C 0.2830(3) 0.30099(14) 0.25362(15) 0.0360(6) Uani 1 1 d . . .
H15A H 0.2346 0.3035 0.2921 0.043 Uiso 1 1 calc R . .
C16 C 0.3437(2) 0.24174(12) 0.23708(14) 0.0298(5) Uani 1 1 d . . .
H16A H 0.3369 0.2046 0.2650 0.036 Uiso 1 1 calc R . .
C35 C 0.4525(2) 0.07733(11) 0.39027(10) 0.0175(4) Uani 1 1 d . . .
C36 C 0.4301(2) 0.05508(10) 0.31958(11) 0.0174(4) Uani 1 1 d . . .
C37 C 0.5215(2) 0.01621(11) 0.28924(11) 0.0198(4) Uani 1 1 d . . .
H37A H 0.6003 0.0084 0.3103 0.024 Uiso 1 1 calc R . .
C38 C 0.5008(2) -0.01150(11) 0.22882(12) 0.0222(4) Uani 1 1 d . . .
H38A H 0.5654 -0.0373 0.2090 0.027 Uiso 1 1 calc R . .
C39 C 0.3862(2) -0.00148(11) 0.19772(11) 0.0235(5) Uani 1 1 d . . .
H39A H 0.3706 -0.0208 0.1568 0.028 Uiso 1 1 calc R . .
C40 C 0.2941(2) 0.03735(11) 0.22737(12) 0.0248(5) Uani 1 1 d . . .
H40A H 0.2152 0.0448 0.2063 0.030 Uiso 1 1 calc R . .
C41 C 0.3156(2) 0.06527(11) 0.28711(11) 0.0215(5) Uani 1 1 d . . .
H41A H 0.2513 0.0918 0.3064 0.026 Uiso 1 1 calc R . .
C42 C 0.3798(2) 0.14211(11) 0.40801(10) 0.0192(4) Uani 1 1 d . . .
C43 C 0.4406(2) 0.20208(11) 0.41979(11) 0.0229(5) Uani 1 1 d . . .
H43A H 0.5305 0.2045 0.4150 0.028 Uiso 1 1 calc R . .
C44 C 0.3747(3) 0.25854(11) 0.43827(12) 0.0284(5) Uani 1 1 d . . .
H44A H 0.4193 0.2989 0.4454 0.034 Uiso 1 1 calc R . .
C45 C 0.2437(3) 0.25640(13) 0.44644(13) 0.0311(6) Uani 1 1 d . . .
H45A H 0.1980 0.2949 0.4592 0.037 Uiso 1 1 calc R . .
C46 C 0.1805(3) 0.19676(13) 0.43567(13) 0.0301(5) Uani 1 1 d . . .
H46A H 0.0907 0.1946 0.4408 0.036 Uiso 1 1 calc R . .
C47 C 0.2473(2) 0.14035(12) 0.41745(12) 0.0240(5) Uani 1 1 d . . .
H47A H 0.2027 0.0998 0.4112 0.029 Uiso 1 1 calc R . .
C48 C 0.4020(2) 0.02090(11) 0.43432(11) 0.0196(4) Uani 1 1 d . . .
C49 C 0.3746(2) -0.04251(12) 0.41240(12) 0.0256(5) Uani 1 1 d . . .
H49A H 0.3847 -0.0526 0.3681 0.031 Uiso 1 1 calc R . .
C50 C 0.3324(2) -0.09161(13) 0.45458(15) 0.0342(6) Uani 1 1 d . . .
H50A H 0.3133 -0.1346 0.4385 0.041 Uiso 1 1 calc R . .
C51 C 0.3182(3) -0.07879(14) 0.51886(15) 0.0358(6) Uani 1 1 d . . .
H51A H 0.2899 -0.1127 0.5472 0.043 Uiso 1 1 calc R . .
C52 C 0.3453(3) -0.01606(14) 0.54210(13) 0.0321(6) Uani 1 1 d . . .
H52A H 0.3355 -0.0067 0.5866 0.039 Uiso 1 1 calc R . .
C53 C 0.3867(2) 0.03318(13) 0.50052(12) 0.0259(5) Uani 1 1 d . . .
H53A H 0.4051 0.0761 0.5170 0.031 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 O2 1.9635(16) . ?
Zr1 O1 2.0106(14) . ?
Zr1 C10 2.284(2) . ?
Zr1 C17 2.294(2) . ?
Zr1 N1 2.3503(17) . ?
N1 C3 1.497(3) . ?
N1 C30 1.498(3) . ?
N1 C2 1.507(3) . ?
O1 C9 1.348(3) . ?
O2 C1 1.424(3) . ?
C1 C24 1.532(3) . ?
C1 C26 1.539(3) . ?
C1 C2 1.555(3) . ?
C2 C28 1.539(3) . ?
C2 H2A 1.0000 . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.391(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.392(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.396(3) . ?
C6 C31 1.534(3) . ?
C7 C8 1.393(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.414(3) . ?
C8 C35 1.550(3) . ?
C28 C29 1.535(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.530(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C24 C25 1.526(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.519(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C33 1.505(4) . ?
C31 C34 1.511(4) . ?
C31 C32 1.564(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C17 C18 1.474(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.404(4) . ?
C18 C23 1.406(3) . ?
C19 C20 1.390(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.372(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C10 C11 1.462(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.407(3) . ?
C11 C16 1.413(4) . ?
C12 C13 1.384(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.396(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C35 C48 1.553(3) . ?
C35 C36 1.555(3) . ?
C35 C42 1.556(3) . ?
C36 C37 1.390(3) . ?
C36 C41 1.395(3) . ?
C37 C38 1.392(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(3) . ?
C42 C47 1.406(3) . ?
C43 C44 1.386(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.387(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.388(3) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.386(3) . ?
C48 C53 1.408(3) . ?
C49 C50 1.394(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.370(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.383(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(3) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?

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 149.52(6) . . ?
O2 Zr1 C10 95.54(8) . . ?
O1 Zr1 C10 99.06(8) . . ?
O2 Zr1 C17 98.16(8) . . ?
O1 Zr1 C17 96.15(8) . . ?
C10 Zr1 C17 122.82(9) . . ?
O2 Zr1 N1 72.95(6) . . ?
O1 Zr1 N1 76.58(6) . . ?
C10 Zr1 N1 117.65(7) . . ?
C17 Zr1 N1 119.46(7) . . ?
C3 N1 C30 111.03(16) . . ?
C3 N1 C2 108.02(16) . . ?
C30 N1 C2 104.98(16) . . ?
C3 N1 Zr1 112.27(12) . . ?
C30 N1 Zr1 109.54(12) . . ?
C2 N1 Zr1 110.75(12) . . ?
C9 O1 Zr1 144.47(13) . . ?
C1 O2 Zr1 131.36(13) . . ?
O2 C1 C24 107.86(17) . . ?
O2 C1 C26 108.09(18) . . ?
C24 C1 C26 111.60(18) . . ?
O2 C1 C2 105.72(16) . . ?
C24 C1 C2 108.82(18) . . ?
C26 C1 C2 114.39(17) . . ?
N1 C2 C28 104.46(17) . . ?
N1 C2 C1 110.84(17) . . ?
C28 C2 C1 117.66(19) . . ?
N1 C2 H2A 107.8 . . ?
C28 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
N1 C3 C4 114.93(17) . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C9 120.0(2) . . ?
C5 C4 C3 118.7(2) . . ?
C9 C4 C3 121.30(19) . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C7 117.0(2) . . ?
C5 C6 C31 122.9(2) . . ?
C7 C6 C31 120.0(2) . . ?
C8 C7 C6 123.6(2) . . ?
C8 C7 H7A 118.2 . . ?
C6 C7 H7A 118.2 . . ?
C7 C8 C9 117.7(2) . . ?
C7 C8 C35 121.87(19) . . ?
C9 C8 C35 120.32(19) . . ?
O1 C9 C4 119.18(19) . . ?
O1 C9 C8 120.95(19) . . ?
C4 C9 C8 119.9(2) . . ?
C29 C28 C2 105.80(18) . . ?
C29 C28 H28A 110.6 . . ?
C2 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
C2 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 C28 106.11(19) . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
N1 C30 C29 106.18(17) . . ?
N1 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
N1 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C25 C24 C1 114.8(2) . . ?
C25 C24 H24A 108.6 . . ?
C1 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C1 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C1 113.66(19) . . ?
C27 C26 H26A 108.8 . . ?
C1 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C1 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C31 C34 110.9(3) . . ?
C33 C31 C6 108.7(2) . . ?
C34 C31 C6 113.1(2) . . ?
C33 C31 C32 108.1(3) . . ?
C34 C31 C32 106.6(3) . . ?
C6 C31 C32 109.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C17 Zr1 103.66(14) . . ?
C18 C17 H17A 111.0 . . ?
Zr1 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
Zr1 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C23 116.8(2) . . ?
C19 C18 C17 121.9(2) . . ?
C23 C18 C17 121.2(2) . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C18 121.1(2) . . ?
C22 C23 H23A 119.4 . . ?
C18 C23 H23A 119.4 . . ?
C11 C10 Zr1 85.34(14) . . ?
C11 C10 H10A 114.4 . . ?
Zr1 C10 H10A 114.4 . . ?
C11 C10 H10B 114.4 . . ?
Zr1 C10 H10B 114.4 . . ?
H10A C10 H10B 111.6 . . ?
C12 C11 C16 116.5(2) . . ?
C12 C11 C10 121.9(2) . . ?
C16 C11 C10 120.7(2) . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C11 121.5(2) . . ?
C15 C16 H16A 119.3 . . ?
C11 C16 H16A 119.3 . . ?
C8 C35 C48 110.40(17) . . ?
C8 C35 C36 107.63(17) . . ?
C48 C35 C36 107.15(17) . . ?
C8 C35 C42 110.71(18) . . ?
C48 C35 C42 107.85(18) . . ?
C36 C35 C42 113.06(17) . . ?
C37 C36 C41 117.3(2) . . ?
C37 C36 C35 119.14(19) . . ?
C41 C36 C35 123.1(2) . . ?
C36 C37 C38 121.8(2) . . ?
C36 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 118.8(2) . . ?
C38 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C40 C41 C36 121.1(2) . . ?
C40 C41 H41A 119.5 . . ?
C36 C41 H41A 119.5 . . ?
C43 C42 C47 116.9(2) . . ?
C43 C42 C35 123.1(2) . . ?
C47 C42 C35 119.8(2) . . ?
C44 C43 C42 122.2(2) . . ?
C44 C43 H43A 118.9 . . ?
C42 C43 H43A 118.9 . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C46 118.7(2) . . ?
C44 C45 H45A 120.6 . . ?
C46 C45 H45A 120.6 . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C46 C47 C42 121.2(2) . . ?
C46 C47 H47A 119.4 . . ?
C42 C47 H47A 119.4 . . ?
C49 C48 C53 117.4(2) . . ?
C49 C48 C35 123.5(2) . . ?
C53 C48 C35 119.1(2) . . ?
C48 C49 C50 120.8(2) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C51 C50 C49 121.0(3) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C50 C51 C52 119.4(2) . . ?
C50 C51 H51A 120.3 . . ?
C52 C51 H51A 120.3 . . ?
C51 C52 C53 120.1(3) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C52 C53 C48 121.3(2) . . ?
C52 C53 H53A 119.3 . . ?
C48 C53 H53A 119.3 . . ?

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 N1 C3 131.85(14) . . . . ?
O1 Zr1 N1 C3 -47.52(13) . . . . ?
C10 Zr1 N1 C3 -140.83(13) . . . . ?
C17 Zr1 N1 C3 42.00(15) . . . . ?
O2 Zr1 N1 C30 -104.31(14) . . . . ?
O1 Zr1 N1 C30 76.32(13) . . . . ?
C10 Zr1 N1 C30 -16.99(15) . . . . ?
C17 Zr1 N1 C30 165.84(13) . . . . ?
O2 Zr1 N1 C2 11.01(13) . . . . ?
O1 Zr1 N1 C2 -168.36(14) . . . . ?
C10 Zr1 N1 C2 98.34(14) . . . . ?
C17 Zr1 N1 C2 -78.83(15) . . . . ?
O2 Zr1 O1 C9 15.9(3) . . . . ?
C10 Zr1 O1 C9 133.5(2) . . . . ?
C17 Zr1 O1 C9 -101.8(2) . . . . ?
N1 Zr1 O1 C9 17.1(2) . . . . ?
O1 Zr1 O2 C1 10.5(3) . . . . ?
C10 Zr1 O2 C1 -108.00(18) . . . . ?
C17 Zr1 O2 C1 127.66(18) . . . . ?
N1 Zr1 O2 C1 9.25(17) . . . . ?
Zr1 O2 C1 C24 -141.76(16) . . . . ?
Zr1 O2 C1 C26 97.43(19) . . . . ?
Zr1 O2 C1 C2 -25.5(2) . . . . ?
C3 N1 C2 C28 82.9(2) . . . . ?
C30 N1 C2 C28 -35.7(2) . . . . ?
Zr1 N1 C2 C28 -153.80(14) . . . . ?
C3 N1 C2 C1 -149.45(17) . . . . ?
C30 N1 C2 C1 92.01(19) . . . . ?
Zr1 N1 C2 C1 -26.13(19) . . . . ?
O2 C1 C2 N1 30.5(2) . . . . ?
C24 C1 C2 N1 146.17(18) . . . . ?
C26 C1 C2 N1 -88.3(2) . . . . ?
O2 C1 C2 C28 150.61(18) . . . . ?
C24 C1 C2 C28 -93.8(2) . . . . ?
C26 C1 C2 C28 31.8(3) . . . . ?
C30 N1 C3 C4 -55.7(2) . . . . ?
C2 N1 C3 C4 -170.32(17) . . . . ?
Zr1 N1 C3 C4 67.3(2) . . . . ?
N1 C3 C4 C5 141.3(2) . . . . ?
N1 C3 C4 C9 -38.8(3) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 179.4(2) . . . . ?
C4 C5 C6 C7 3.3(3) . . . . ?
C4 C5 C6 C31 179.4(2) . . . . ?
C5 C6 C7 C8 -2.6(4) . . . . ?
C31 C6 C7 C8 -178.8(2) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C7 C8 C35 174.6(2) . . . . ?
Zr1 O1 C9 C4 5.6(4) . . . . ?
Zr1 O1 C9 C8 -173.14(16) . . . . ?
C5 C4 C9 O1 178.17(19) . . . . ?
C3 C4 C9 O1 -1.7(3) . . . . ?
C5 C4 C9 C8 -3.1(3) . . . . ?
C3 C4 C9 C8 176.96(19) . . . . ?
C7 C8 C9 O1 -177.58(19) . . . . ?
C35 C8 C9 O1 6.9(3) . . . . ?
C7 C8 C9 C4 3.7(3) . . . . ?
C35 C8 C9 C4 -171.8(2) . . . . ?
N1 C2 C28 C29 25.5(2) . . . . ?
C1 C2 C28 C29 -97.9(2) . . . . ?
C2 C28 C29 C30 -6.0(3) . . . . ?
C3 N1 C30 C29 -84.3(2) . . . . ?
C2 N1 C30 C29 32.2(2) . . . . ?
Zr1 N1 C30 C29 151.14(16) . . . . ?
C28 C29 C30 N1 -15.9(3) . . . . ?
O2 C1 C24 C25 -177.20(19) . . . . ?
C26 C1 C24 C25 -58.6(3) . . . . ?
C2 C1 C24 C25 68.6(2) . . . . ?
O2 C1 C26 C27 62.6(3) . . . . ?
C24 C1 C26 C27 -55.8(3) . . . . ?
C2 C1 C26 C27 -179.9(2) . . . . ?
C5 C6 C31 C33 -112.2(3) . . . . ?
C7 C6 C31 C33 63.8(3) . . . . ?
C5 C6 C31 C34 11.4(4) . . . . ?
C7 C6 C31 C34 -172.6(3) . . . . ?
C5 C6 C31 C32 130.0(3) . . . . ?
C7 C6 C31 C32 -54.0(3) . . . . ?
O2 Zr1 C17 C18 -68.02(16) . . . . ?
O1 Zr1 C17 C18 85.00(16) . . . . ?
C10 Zr1 C17 C18 -170.06(15) . . . . ?
N1 Zr1 C17 C18 6.96(18) . . . . ?
Zr1 C17 C18 C19 -91.4(2) . . . . ?
Zr1 C17 C18 C23 84.9(2) . . . . ?
C23 C18 C19 C20 -2.0(3) . . . . ?
C17 C18 C19 C20 174.5(2) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C19 C18 C23 C22 1.3(3) . . . . ?
C17 C18 C23 C22 -175.2(2) . . . . ?
O2 Zr1 C10 C11 -100.87(14) . . . . ?
O1 Zr1 C10 C11 105.98(14) . . . . ?
C17 Zr1 C10 C11 2.57(18) . . . . ?
N1 Zr1 C10 C11 -174.50(13) . . . . ?
Zr1 C10 C11 C12 89.3(2) . . . . ?
Zr1 C10 C11 C16 -79.7(2) . . . . ?
C16 C11 C12 C13 -3.5(4) . . . . ?
C10 C11 C12 C13 -173.0(2) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C12 C11 C16 C15 3.3(4) . . . . ?
C10 C11 C16 C15 172.9(2) . . . . ?
C7 C8 C35 C48 -6.4(3) . . . . ?
C9 C8 C35 C48 168.91(19) . . . . ?
C7 C8 C35 C36 -123.1(2) . . . . ?
C9 C8 C35 C36 52.3(3) . . . . ?
C7 C8 C35 C42 112.9(2) . . . . ?
C9 C8 C35 C42 -71.7(2) . . . . ?
C8 C35 C36 C37 32.3(3) . . . . ?
C48 C35 C36 C37 -86.4(2) . . . . ?
C42 C35 C36 C37 154.9(2) . . . . ?
C8 C35 C36 C41 -155.7(2) . . . . ?
C48 C35 C36 C41 85.5(2) . . . . ?
C42 C35 C36 C41 -33.1(3) . . . . ?
C41 C36 C37 C38 0.2(3) . . . . ?
C35 C36 C37 C38 172.59(19) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C37 C38 C39 C40 1.0(3) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C39 C40 C41 C36 -0.3(3) . . . . ?
C37 C36 C41 C40 0.4(3) . . . . ?
C35 C36 C41 C40 -171.7(2) . . . . ?
C8 C35 C42 C43 10.1(3) . . . . ?
C48 C35 C42 C43 130.9(2) . . . . ?
C36 C35 C42 C43 -110.8(2) . . . . ?
C8 C35 C42 C47 -165.1(2) . . . . ?
C48 C35 C42 C47 -44.3(3) . . . . ?
C36 C35 C42 C47 74.0(3) . . . . ?
C47 C42 C43 C44 -1.8(3) . . . . ?
C35 C42 C43 C44 -177.1(2) . . . . ?
C42 C43 C44 C45 0.8(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C47 0.4(4) . . . . ?
C45 C46 C47 C42 -1.4(4) . . . . ?
C43 C42 C47 C46 2.1(4) . . . . ?
C35 C42 C47 C46 177.5(2) . . . . ?
C8 C35 C48 C49 -102.0(2) . . . . ?
C36 C35 C48 C49 14.9(3) . . . . ?
C42 C35 C48 C49 136.9(2) . . . . ?
C8 C35 C48 C53 75.7(3) . . . . ?
C36 C35 C48 C53 -167.4(2) . . . . ?
C42 C35 C48 C53 -45.4(3) . . . . ?
C53 C48 C49 C50 0.6(4) . . . . ?
C35 C48 C49 C50 178.4(2) . . . . ?
C48 C49 C50 C51 -0.7(4) . . . . ?
C49 C50 C51 C52 0.4(4) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C51 C52 C53 C48 0.1(4) . . . . ?
C49 C48 C53 C52 -0.3(4) . . . . ?
C35 C48 C53 C52 -178.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_5d
_database_code_depnum_ccdc_archive 'CCDC 1016340'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H59 N O2 Zr'
_chemical_formula_weight         929.31

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   P2(1)2(1)2(1)

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

_cell_length_a                   9.9859(9)
_cell_length_b                   10.2631(10)
_cell_length_c                   46.379(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4753.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5336
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9340
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47013
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         30.50
_reflns_number_total             14461
_reflns_number_gt                10544
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.04(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14461
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002

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 0.32555(3) 0.78927(2) 0.155811(5) 0.01484(5) Uani 1 1 d . . .
N1 N 0.2419(2) 1.00454(19) 0.15441(5) 0.0154(4) Uani 1 1 d . . .
O1 O 0.25782(18) 0.79910(18) 0.11573(4) 0.0177(4) Uani 1 1 d . . .
O2 O 0.35052(18) 0.86716(16) 0.19417(4) 0.0164(4) Uani 1 1 d . . .
C1 C 0.3400(3) 0.9942(2) 0.20494(5) 0.0160(5) Uani 1 1 d . . .
C2 C 0.3042(3) 1.0849(2) 0.17832(6) 0.0161(6) Uani 1 1 d . . .
H2A H 0.3890 1.1244 0.1709 0.019 Uiso 1 1 calc R . .
C3 C 0.2698(3) 1.0699(2) 0.12595(6) 0.0200(6) Uani 1 1 d . . .
H3A H 0.3675 1.0673 0.1224 0.024 Uiso 1 1 calc R . .
H3B H 0.2433 1.1626 0.1275 0.024 Uiso 1 1 calc R . .
C4 C 0.1991(3) 1.0108(2) 0.10014(6) 0.0174(6) Uani 1 1 d . . .
C5 C 0.1334(3) 1.0903(3) 0.08037(6) 0.0206(6) Uani 1 1 d . . .
H5A H 0.1321 1.1817 0.0836 0.025 Uiso 1 1 calc R . .
C6 C 0.0694(3) 1.0404(3) 0.05605(6) 0.0181(6) Uani 1 1 d . . .
C7 C 0.0776(3) 0.9058(3) 0.05184(6) 0.0182(6) Uani 1 1 d . . .
H7A H 0.0385 0.8700 0.0349 0.022 Uiso 1 1 calc R . .
C8 C 0.1402(3) 0.8213(2) 0.07111(6) 0.0161(6) Uani 1 1 d . . .
C9 C 0.2011(3) 0.8754(2) 0.09557(6) 0.0163(6) Uani 1 1 d . . .
C39 C -0.0048(3) 1.1279(3) 0.03458(6) 0.0229(6) Uani 1 1 d . . .
C40 C -0.0807(3) 1.2367(3) 0.05035(7) 0.0284(7) Uani 1 1 d . . .
H40A H -0.0174 1.2886 0.0617 0.043 Uiso 1 1 calc R . .
H40B H -0.1478 1.1981 0.0632 0.043 Uiso 1 1 calc R . .
H40C H -0.1253 1.2928 0.0362 0.043 Uiso 1 1 calc R . .
C41 C 0.0945(3) 1.1894(3) 0.01342(6) 0.0329(8) Uani 1 1 d . . .
H41A H 0.1432 1.1204 0.0032 0.049 Uiso 1 1 calc R . .
H41B H 0.1582 1.2439 0.0240 0.049 Uiso 1 1 calc R . .
H41C H 0.0458 1.2430 -0.0006 0.049 Uiso 1 1 calc R . .
C42 C -0.1093(4) 1.0500(3) 0.01736(7) 0.0379(9) Uani 1 1 d . . .
H42A H -0.0647 0.9793 0.0069 0.057 Uiso 1 1 calc R . .
H42B H -0.1541 1.1078 0.0036 0.057 Uiso 1 1 calc R . .
H42C H -0.1757 1.0132 0.0306 0.057 Uiso 1 1 calc R . .
C36 C 0.2035(3) 1.1943(2) 0.18361(6) 0.0216(6) Uani 1 1 d . . .
H36A H 0.2214 1.2691 0.1707 0.026 Uiso 1 1 calc R . .
H36B H 0.2077 1.2245 0.2039 0.026 Uiso 1 1 calc R . .
C37 C 0.0664(3) 1.1339(3) 0.17701(7) 0.0288(7) Uani 1 1 d . . .
H37A H 0.0160 1.1181 0.1951 0.035 Uiso 1 1 calc R . .
H37B H 0.0131 1.1924 0.1645 0.035 Uiso 1 1 calc R . .
C38 C 0.0956(3) 1.0047(3) 0.16149(6) 0.0221(7) Uani 1 1 d . . .
H38A H 0.0733 0.9300 0.1741 0.027 Uiso 1 1 calc R . .
H38B H 0.0416 0.9981 0.1436 0.027 Uiso 1 1 calc R . .
C24 C 0.4781(3) 1.0320(3) 0.21703(6) 0.0184(6) Uani 1 1 d . . .
C25 C 0.5262(3) 1.1590(3) 0.21665(6) 0.0220(6) Uani 1 1 d . . .
H25A H 0.4703 1.2275 0.2100 0.026 Uiso 1 1 calc R . .
C26 C 0.6551(3) 1.1867(3) 0.22593(6) 0.0266(7) Uani 1 1 d . . .
H26A H 0.6869 1.2739 0.2254 0.032 Uiso 1 1 calc R . .
C27 C 0.7373(3) 1.0887(3) 0.23583(7) 0.0279(7) Uani 1 1 d . . .
H27A H 0.8261 1.1079 0.2419 0.034 Uiso 1 1 calc R . .
C28 C 0.6900(3) 0.9624(3) 0.23690(7) 0.0286(7) Uani 1 1 d . . .
H28A H 0.7459 0.8946 0.2439 0.034 Uiso 1 1 calc R . .
C29 C 0.5610(3) 0.9341(3) 0.22771(6) 0.0227(6) Uani 1 1 d . . .
H29A H 0.5288 0.8471 0.2287 0.027 Uiso 1 1 calc R . .
C30 C 0.2358(3) 0.9948(3) 0.22968(6) 0.0181(6) Uani 1 1 d . . .
C31 C 0.2364(3) 1.0906(3) 0.25093(6) 0.0242(6) Uani 1 1 d . . .
H31A H 0.2987 1.1604 0.2497 0.029 Uiso 1 1 calc R . .
C32 C 0.1474(3) 1.0857(3) 0.27383(6) 0.0309(8) Uani 1 1 d . . .
H32A H 0.1488 1.1523 0.2881 0.037 Uiso 1 1 calc R . .
C33 C 0.0571(3) 0.9853(3) 0.27610(7) 0.0317(8) Uani 1 1 d . . .
H33A H -0.0030 0.9817 0.2920 0.038 Uiso 1 1 calc R . .
C34 C 0.0542(3) 0.8894(3) 0.25515(7) 0.0272(7) Uani 1 1 d . . .
H34A H -0.0089 0.8203 0.2564 0.033 Uiso 1 1 calc R . .
C35 C 0.1434(3) 0.8943(3) 0.23238(6) 0.0212(6) Uani 1 1 d . . .
H35A H 0.1414 0.8274 0.2182 0.025 Uiso 1 1 calc R . .
C43 C 0.1262(3) 0.6705(2) 0.06802(6) 0.0179(6) Uani 1 1 d . . .
C17 C 0.5454(3) 0.7620(3) 0.14398(7) 0.0244(7) Uani 1 1 d . . .
H17A H 0.5963 0.7307 0.1609 0.029 Uiso 1 1 calc R . .
H17B H 0.5541 0.6967 0.1284 0.029 Uiso 1 1 calc R . .
C18 C 0.5991(3) 0.8894(3) 0.13423(6) 0.0212(6) Uani 1 1 d . . .
C19 C 0.5890(3) 0.9309(3) 0.10554(7) 0.0316(8) Uani 1 1 d . . .
H19A H 0.5495 0.8745 0.0917 0.038 Uiso 1 1 calc R . .
C20 C 0.6350(3) 1.0513(3) 0.09689(8) 0.0387(9) Uani 1 1 d . . .
H20A H 0.6253 1.0768 0.0773 0.046 Uiso 1 1 calc R . .
C21 C 0.6947(4) 1.1353(3) 0.11618(8) 0.0393(9) Uani 1 1 d . . .
H21A H 0.7267 1.2181 0.1101 0.047 Uiso 1 1 calc R . .
C22 C 0.7070(3) 1.0963(3) 0.14448(7) 0.0367(9) Uani 1 1 d . . .
H22A H 0.7476 1.1530 0.1581 0.044 Uiso 1 1 calc R . .
C23 C 0.6606(3) 0.9751(3) 0.15331(7) 0.0286(6) Uani 1 1 d . . .
H23A H 0.6712 0.9501 0.1729 0.034 Uiso 1 1 calc R . .
C10 C 0.1934(3) 0.6244(3) 0.17143(6) 0.0247(7) Uani 1 1 d . . .
H10A H 0.1571 0.6368 0.1911 0.030 Uiso 1 1 calc R . .
H10B H 0.1224 0.5985 0.1577 0.030 Uiso 1 1 calc R . .
C11 C 0.3136(3) 0.5442(2) 0.17014(6) 0.0232(6) Uani 1 1 d . . .
C12 C 0.4086(3) 0.5443(3) 0.19249(7) 0.0319(8) Uani 1 1 d . . .
H12A H 0.3901 0.5917 0.2096 0.038 Uiso 1 1 calc R . .
C13 C 0.5272(4) 0.4778(3) 0.19021(8) 0.0403(9) Uani 1 1 d . . .
H13A H 0.5880 0.4777 0.2060 0.048 Uiso 1 1 calc R . .
C14 C 0.5591(4) 0.4112(3) 0.16534(8) 0.0392(9) Uani 1 1 d . . .
H14A H 0.6405 0.3637 0.1641 0.047 Uiso 1 1 calc R . .
C15 C 0.4715(3) 0.4138(3) 0.14203(7) 0.0320(8) Uani 1 1 d . . .
H15A H 0.4938 0.3697 0.1247 0.038 Uiso 1 1 calc R . .
C16 C 0.3515(3) 0.4810(3) 0.14419(7) 0.0289(7) Uani 1 1 d . . .
H16A H 0.2934 0.4847 0.1280 0.035 Uiso 1 1 calc R . .
C44 C 0.2637(3) 0.5998(3) 0.06585(6) 0.0190(6) Uani 1 1 d . . .
C45 C 0.3854(3) 0.6629(3) 0.06870(6) 0.0255(7) Uani 1 1 d . . .
H45A H 0.3866 0.7544 0.0718 0.031 Uiso 1 1 calc R . .
C46 C 0.5056(3) 0.5957(3) 0.06713(7) 0.0326(8) Uani 1 1 d . . .
H46A H 0.5877 0.6415 0.0692 0.039 Uiso 1 1 calc R . .
C47 C 0.5071(3) 0.4626(3) 0.06252(7) 0.0338(8) Uani 1 1 d . . .
H47A H 0.5894 0.4162 0.0622 0.041 Uiso 1 1 calc R . .
C48 C 0.3874(3) 0.3981(3) 0.05834(7) 0.0324(8) Uani 1 1 d . . .
H48A H 0.3872 0.3070 0.0547 0.039 Uiso 1 1 calc R . .
C49 C 0.2679(3) 0.4656(3) 0.05937(7) 0.0261(7) Uani 1 1 d . . .
H49A H 0.1866 0.4205 0.0556 0.031 Uiso 1 1 calc R . .
C50 C 0.0464(3) 0.6384(3) 0.04020(6) 0.0211(6) Uani 1 1 d . . .
C51 C 0.1108(3) 0.6374(3) 0.01375(6) 0.0275(7) Uani 1 1 d . . .
H51A H 0.2045 0.6529 0.0130 0.033 Uiso 1 1 calc R . .
C52 C 0.0420(4) 0.6142(3) -0.01163(7) 0.0377(9) Uani 1 1 d . . .
H52A H 0.0884 0.6155 -0.0295 0.045 Uiso 1 1 calc R . .
C53 C -0.0932(4) 0.5895(3) -0.01110(8) 0.0395(9) Uani 1 1 d . . .
H53A H -0.1402 0.5706 -0.0284 0.047 Uiso 1 1 calc R . .
C54 C -0.1592(4) 0.5925(3) 0.01496(7) 0.0378(8) Uani 1 1 d . . .
H54A H -0.2532 0.5785 0.0155 0.045 Uiso 1 1 calc R . .
C55 C -0.0908(3) 0.6155(3) 0.04047(7) 0.0282(7) Uani 1 1 d . . .
H55A H -0.1380 0.6156 0.0582 0.034 Uiso 1 1 calc R . .
C56 C 0.0423(3) 0.6235(3) 0.09456(6) 0.0200(6) Uani 1 1 d . . .
C57 C 0.0407(3) 0.4942(3) 0.10388(7) 0.0254(7) Uani 1 1 d . . .
H57A H 0.0991 0.4328 0.0951 0.030 Uiso 1 1 calc R . .
C58 C -0.0449(4) 0.4537(3) 0.12578(8) 0.0387(9) Uani 1 1 d . . .
H58A H -0.0445 0.3650 0.1317 0.046 Uiso 1 1 calc R . .
C59 C -0.1299(3) 0.5398(4) 0.13897(8) 0.0432(9) Uani 1 1 d . . .
H59A H -0.1884 0.5116 0.1539 0.052 Uiso 1 1 calc R . .
C60 C -0.1288(3) 0.6681(3) 0.13024(8) 0.0419(9) Uani 1 1 d . . .
H60A H -0.1858 0.7295 0.1394 0.050 Uiso 1 1 calc R . .
C61 C -0.0456(3) 0.7076(3) 0.10827(6) 0.0286(6) Uani 1 1 d . . .
H61A H -0.0485 0.7961 0.1023 0.034 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 O2 1.9662(18) . ?
Zr1 O1 1.9808(17) . ?
Zr1 C10 2.265(3) . ?
Zr1 C17 2.280(3) . ?
Zr1 N1 2.363(2) . ?
Zr1 C11 2.604(2) . ?
N1 C38 1.497(3) . ?
N1 C3 1.507(3) . ?
N1 C2 1.516(3) . ?
O1 C9 1.345(3) . ?
O2 C1 1.400(3) . ?
C1 C24 1.538(4) . ?
C1 C30 1.550(4) . ?
C1 C2 1.587(3) . ?
C2 C36 1.527(4) . ?
C2 H2A 1.0000 . ?
C3 C4 1.516(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.391(4) . ?
C4 C9 1.406(3) . ?
C5 C6 1.393(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(4) . ?
C6 C39 1.532(4) . ?
C7 C8 1.393(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.402(4) . ?
C8 C43 1.560(4) . ?
C39 C41 1.532(4) . ?
C39 C40 1.535(4) . ?
C39 C42 1.538(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C36 C37 1.533(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.536(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C24 C25 1.390(4) . ?
C24 C29 1.393(4) . ?
C25 C26 1.386(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.377(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.388(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.390(4) . ?
C30 C31 1.392(4) . ?
C31 C32 1.386(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.383(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C43 C44 1.557(4) . ?
C43 C50 1.552(4) . ?
C43 C56 1.565(4) . ?
C17 C18 1.484(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.401(4) . ?
C18 C23 1.391(4) . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C10 C11 1.457(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.405(4) . ?
C11 C16 1.419(4) . ?
C12 C13 1.371(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C44 C45 1.383(4) . ?
C44 C49 1.411(4) . ?
C45 C46 1.386(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.381(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.380(4) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.385(4) . ?
C50 C55 1.390(4) . ?
C51 C52 1.384(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.374(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.377(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.386(4) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C61 1.386(4) . ?
C56 C57 1.396(4) . ?
C57 C58 1.391(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.370(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.377(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.376(4) . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9500 . ?

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 150.66(7) . . ?
O2 Zr1 C10 95.07(9) . . ?
O1 Zr1 C10 98.00(9) . . ?
O2 Zr1 C17 98.37(10) . . ?
O1 Zr1 C17 96.26(10) . . ?
C10 Zr1 C17 123.11(10) . . ?
O2 Zr1 N1 71.91(8) . . ?
O1 Zr1 N1 78.81(8) . . ?
C10 Zr1 N1 120.09(9) . . ?
C17 Zr1 N1 116.65(8) . . ?
O2 Zr1 C11 99.65(8) . . ?
O1 Zr1 C11 105.85(8) . . ?
C10 Zr1 C11 33.91(10) . . ?
C17 Zr1 C11 89.26(10) . . ?
N1 Zr1 C11 153.36(9) . . ?
C38 N1 C3 111.8(2) . . ?
C38 N1 C2 103.9(2) . . ?
C3 N1 C2 108.83(19) . . ?
C38 N1 Zr1 109.88(15) . . ?
C3 N1 Zr1 112.03(16) . . ?
C2 N1 Zr1 110.10(15) . . ?
C9 O1 Zr1 145.69(17) . . ?
C1 O2 Zr1 133.77(15) . . ?
O2 C1 C24 107.3(2) . . ?
O2 C1 C30 108.5(2) . . ?
C24 C1 C30 109.3(2) . . ?
O2 C1 C2 106.60(19) . . ?
C24 C1 C2 109.8(2) . . ?
C30 C1 C2 115.0(2) . . ?
N1 C2 C36 104.3(2) . . ?
N1 C2 C1 110.02(19) . . ?
C36 C2 C1 117.1(2) . . ?
N1 C2 H2A 108.4 . . ?
C36 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N1 C3 C4 115.3(2) . . ?
N1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C9 119.1(2) . . ?
C5 C4 C3 120.4(2) . . ?
C9 C4 C3 120.5(2) . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C7 116.7(2) . . ?
C5 C6 C39 122.2(2) . . ?
C7 C6 C39 121.1(2) . . ?
C8 C7 C6 123.5(2) . . ?
C8 C7 H7A 118.3 . . ?
C6 C7 H7A 118.2 . . ?
C7 C8 C9 117.8(2) . . ?
C7 C8 C43 121.2(2) . . ?
C9 C8 C43 120.4(2) . . ?
O1 C9 C4 118.5(2) . . ?
O1 C9 C8 120.9(2) . . ?
C4 C9 C8 120.5(2) . . ?
C41 C39 C40 109.0(2) . . ?
C41 C39 C6 110.1(2) . . ?
C40 C39 C6 110.8(2) . . ?
C41 C39 C42 108.7(3) . . ?
C40 C39 C42 106.9(3) . . ?
C6 C39 C42 111.2(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C2 C36 C37 105.0(2) . . ?
C2 C36 H36A 110.7 . . ?
C37 C36 H36A 110.7 . . ?
C2 C36 H36B 110.7 . . ?
C37 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C38 C37 C36 105.8(2) . . ?
C38 C37 H37A 110.6 . . ?
C36 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C36 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
N1 C38 C37 106.8(2) . . ?
N1 C38 H38A 110.4 . . ?
C37 C38 H38A 110.4 . . ?
N1 C38 H38B 110.4 . . ?
C37 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C25 C24 C29 118.4(3) . . ?
C25 C24 C1 122.8(2) . . ?
C29 C24 C1 118.7(2) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C24 120.7(3) . . ?
C28 C29 H29A 119.7 . . ?
C24 C29 H29A 119.7 . . ?
C35 C30 C31 117.6(3) . . ?
C35 C30 C1 120.6(2) . . ?
C31 C30 C1 121.6(3) . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C30 121.6(3) . . ?
C34 C35 H35A 119.2 . . ?
C30 C35 H35A 119.2 . . ?
C8 C43 C44 112.9(2) . . ?
C8 C43 C50 109.5(2) . . ?
C44 C43 C50 107.5(2) . . ?
C8 C43 C56 106.4(2) . . ?
C44 C43 C56 112.3(2) . . ?
C50 C43 C56 108.3(2) . . ?
C18 C17 Zr1 108.23(18) . . ?
C18 C17 H17A 110.1 . . ?
Zr1 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
Zr1 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 C23 116.4(3) . . ?
C19 C18 C17 122.1(3) . . ?
C23 C18 C17 121.5(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C18 121.7(3) . . ?
C22 C23 H23A 119.1 . . ?
C18 C23 H23A 119.1 . . ?
C11 C10 Zr1 85.94(17) . . ?
C11 C10 H10A 114.3 . . ?
Zr1 C10 H10A 114.3 . . ?
C11 C10 H10B 114.3 . . ?
Zr1 C10 H10B 114.3 . . ?
H10A C10 H10B 111.5 . . ?
C12 C11 C16 116.5(3) . . ?
C12 C11 C10 121.7(3) . . ?
C16 C11 C10 120.8(3) . . ?
C12 C11 Zr1 99.01(18) . . ?
C16 C11 Zr1 102.30(17) . . ?
C10 C11 Zr1 60.15(14) . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C11 121.3(3) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?
C45 C44 C49 116.8(3) . . ?
C45 C44 C43 123.4(2) . . ?
C49 C44 C43 119.7(3) . . ?
C44 C45 C46 121.5(3) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C48 C47 C46 119.1(3) . . ?
C48 C47 H47A 120.5 . . ?
C46 C47 H47A 120.5 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C48 C49 C44 121.6(3) . . ?
C48 C49 H49A 119.2 . . ?
C44 C49 H49A 119.2 . . ?
C51 C50 C55 117.6(3) . . ?
C51 C50 C43 120.0(3) . . ?
C55 C50 C43 122.3(3) . . ?
C52 C51 C50 121.6(3) . . ?
C52 C51 H51A 119.2 . . ?
C50 C51 H51A 119.2 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C54 C53 C52 118.8(3) . . ?
C54 C53 H53A 120.6 . . ?
C52 C53 H53A 120.6 . . ?
C53 C54 C55 121.1(3) . . ?
C53 C54 H54A 119.4 . . ?
C55 C54 H54A 119.4 . . ?
C54 C55 C50 120.4(3) . . ?
C54 C55 H55A 119.8 . . ?
C50 C55 H55A 119.8 . . ?
C61 C56 C57 116.3(3) . . ?
C61 C56 C43 120.5(2) . . ?
C57 C56 C43 122.9(3) . . ?
C58 C57 C56 121.1(3) . . ?
C58 C57 H57A 119.4 . . ?
C56 C57 H57A 119.4 . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58A 119.5 . . ?
C57 C58 H58A 119.5 . . ?
C58 C59 C60 118.7(3) . . ?
C58 C59 H59A 120.6 . . ?
C60 C59 H59A 120.6 . . ?
C59 C60 C61 120.3(3) . . ?
C59 C60 H60A 119.9 . . ?
C61 C60 H60A 119.9 . . ?
C60 C61 C56 122.6(3) . . ?
C60 C61 H61A 118.7 . . ?
C56 C61 H61A 118.7 . . ?

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 N1 C38 -91.96(18) . . . . ?
O1 Zr1 N1 C38 86.17(18) . . . . ?
C10 Zr1 N1 C38 -6.7(2) . . . . ?
C17 Zr1 N1 C38 177.61(18) . . . . ?
C11 Zr1 N1 C38 -16.9(3) . . . . ?
O2 Zr1 N1 C3 143.10(18) . . . . ?
O1 Zr1 N1 C3 -38.77(17) . . . . ?
C10 Zr1 N1 C3 -131.60(17) . . . . ?
C17 Zr1 N1 C3 52.7(2) . . . . ?
C11 Zr1 N1 C3 -141.8(2) . . . . ?
O2 Zr1 N1 C2 21.85(16) . . . . ?
O1 Zr1 N1 C2 -160.02(18) . . . . ?
C10 Zr1 N1 C2 107.15(18) . . . . ?
C17 Zr1 N1 C2 -68.6(2) . . . . ?
C11 Zr1 N1 C2 96.9(2) . . . . ?
O2 Zr1 O1 C9 6.6(4) . . . . ?
C10 Zr1 O1 C9 122.2(3) . . . . ?
C17 Zr1 O1 C9 -113.0(3) . . . . ?
N1 Zr1 O1 C9 3.0(3) . . . . ?
C11 Zr1 O1 C9 156.0(3) . . . . ?
O1 Zr1 O2 C1 -15.3(3) . . . . ?
C10 Zr1 O2 C1 -131.6(2) . . . . ?
C17 Zr1 O2 C1 103.9(2) . . . . ?
N1 Zr1 O2 C1 -11.5(2) . . . . ?
C11 Zr1 O2 C1 -165.5(2) . . . . ?
Zr1 O2 C1 C24 -119.6(2) . . . . ?
Zr1 O2 C1 C30 122.4(2) . . . . ?
Zr1 O2 C1 C2 -2.0(3) . . . . ?
C38 N1 C2 C36 -38.3(2) . . . . ?
C3 N1 C2 C36 80.9(3) . . . . ?
Zr1 N1 C2 C36 -155.93(16) . . . . ?
C38 N1 C2 C1 88.0(2) . . . . ?
C3 N1 C2 C1 -152.7(2) . . . . ?
Zr1 N1 C2 C1 -29.6(3) . . . . ?
O2 C1 C2 N1 22.0(3) . . . . ?
C24 C1 C2 N1 137.9(2) . . . . ?
C30 C1 C2 N1 -98.3(2) . . . . ?
O2 C1 C2 C36 140.8(2) . . . . ?
C24 C1 C2 C36 -103.3(3) . . . . ?
C30 C1 C2 C36 20.4(3) . . . . ?
C38 N1 C3 C4 -58.4(3) . . . . ?
C2 N1 C3 C4 -172.6(2) . . . . ?
Zr1 N1 C3 C4 65.5(3) . . . . ?
N1 C3 C4 C5 133.3(3) . . . . ?
N1 C3 C4 C9 -47.9(4) . . . . ?
C9 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C4 C5 C6 C7 -1.9(4) . . . . ?
C4 C5 C6 C39 179.0(3) . . . . ?
C5 C6 C7 C8 2.9(4) . . . . ?
C39 C6 C7 C8 -177.9(3) . . . . ?
C6 C7 C8 C9 -1.9(4) . . . . ?
C6 C7 C8 C43 169.8(3) . . . . ?
Zr1 O1 C9 C4 14.2(4) . . . . ?
Zr1 O1 C9 C8 -163.1(2) . . . . ?
C5 C4 C9 O1 -176.0(2) . . . . ?
C3 C4 C9 O1 5.2(4) . . . . ?
C5 C4 C9 C8 1.3(4) . . . . ?
C3 C4 C9 C8 -177.5(3) . . . . ?
C7 C8 C9 O1 176.9(2) . . . . ?
C43 C8 C9 O1 5.2(4) . . . . ?
C7 C8 C9 C4 -0.4(4) . . . . ?
C43 C8 C9 C4 -172.0(2) . . . . ?
C5 C6 C39 C41 81.8(3) . . . . ?
C7 C6 C39 C41 -97.3(3) . . . . ?
C5 C6 C39 C40 -38.8(4) . . . . ?
C7 C6 C39 C40 142.1(3) . . . . ?
C5 C6 C39 C42 -157.6(3) . . . . ?
C7 C6 C39 C42 23.3(4) . . . . ?
N1 C2 C36 C37 31.7(3) . . . . ?
C1 C2 C36 C37 -90.1(3) . . . . ?
C2 C36 C37 C38 -13.1(3) . . . . ?
C3 N1 C38 C37 -87.0(3) . . . . ?
C2 N1 C38 C37 30.1(3) . . . . ?
Zr1 N1 C38 C37 147.90(19) . . . . ?
C36 C37 C38 N1 -10.5(3) . . . . ?
O2 C1 C24 C25 148.2(3) . . . . ?
C30 C1 C24 C25 -94.2(3) . . . . ?
C2 C1 C24 C25 32.7(3) . . . . ?
O2 C1 C24 C29 -29.0(3) . . . . ?
C30 C1 C24 C29 88.6(3) . . . . ?
C2 C1 C24 C29 -144.4(2) . . . . ?
C29 C24 C25 C26 1.8(4) . . . . ?
C1 C24 C25 C26 -175.4(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C28 C29 C24 0.7(5) . . . . ?
C25 C24 C29 C28 -2.0(4) . . . . ?
C1 C24 C29 C28 175.3(3) . . . . ?
O2 C1 C30 C35 -18.9(3) . . . . ?
C24 C1 C30 C35 -135.7(2) . . . . ?
C2 C1 C30 C35 100.4(3) . . . . ?
O2 C1 C30 C31 157.0(2) . . . . ?
C24 C1 C30 C31 40.2(3) . . . . ?
C2 C1 C30 C31 -83.7(3) . . . . ?
C35 C30 C31 C32 -0.3(4) . . . . ?
C1 C30 C31 C32 -176.3(3) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C33 C34 C35 C30 -0.8(4) . . . . ?
C31 C30 C35 C34 0.5(4) . . . . ?
C1 C30 C35 C34 176.5(3) . . . . ?
C7 C8 C43 C44 124.2(3) . . . . ?
C9 C8 C43 C44 -64.4(3) . . . . ?
C7 C8 C43 C50 4.5(4) . . . . ?
C9 C8 C43 C50 175.9(2) . . . . ?
C7 C8 C43 C56 -112.3(3) . . . . ?
C9 C8 C43 C56 59.1(3) . . . . ?
O2 Zr1 C17 C18 -79.3(2) . . . . ?
O1 Zr1 C17 C18 75.2(2) . . . . ?
C10 Zr1 C17 C18 178.98(18) . . . . ?
N1 Zr1 C17 C18 -5.4(2) . . . . ?
C11 Zr1 C17 C18 -179.0(2) . . . . ?
Zr1 C17 C18 C19 -86.9(3) . . . . ?
Zr1 C17 C18 C23 92.2(3) . . . . ?
C23 C18 C19 C20 -1.4(5) . . . . ?
C17 C18 C19 C20 177.7(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C18 -0.7(5) . . . . ?
C19 C18 C23 C22 1.3(4) . . . . ?
C17 C18 C23 C22 -177.8(3) . . . . ?
O2 Zr1 C10 C11 -99.77(17) . . . . ?
O1 Zr1 C10 C11 106.57(17) . . . . ?
C17 Zr1 C10 C11 3.7(2) . . . . ?
N1 Zr1 C10 C11 -171.78(15) . . . . ?
Zr1 C10 C11 C12 81.8(3) . . . . ?
Zr1 C10 C11 C16 -86.8(3) . . . . ?
O2 Zr1 C11 C12 -36.8(2) . . . . ?
O1 Zr1 C11 C12 157.9(2) . . . . ?
C10 Zr1 C11 C12 -121.5(3) . . . . ?
C17 Zr1 C11 C12 61.6(2) . . . . ?
N1 Zr1 C11 C12 -105.5(3) . . . . ?
O2 Zr1 C11 C16 -156.6(2) . . . . ?
O1 Zr1 C11 C16 38.1(2) . . . . ?
C10 Zr1 C11 C16 118.7(3) . . . . ?
C17 Zr1 C11 C16 -58.2(2) . . . . ?
N1 Zr1 C11 C16 134.7(2) . . . . ?
O2 Zr1 C11 C10 84.71(17) . . . . ?
O1 Zr1 C11 C10 -80.63(17) . . . . ?
C17 Zr1 C11 C10 -176.93(18) . . . . ?
N1 Zr1 C11 C10 16.0(3) . . . . ?
C16 C11 C12 C13 -5.1(4) . . . . ?
C10 C11 C12 C13 -174.2(3) . . . . ?
Zr1 C11 C12 C13 -113.8(3) . . . . ?
C11 C12 C13 C14 1.9(5) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C11 -2.0(5) . . . . ?
C12 C11 C16 C15 5.2(4) . . . . ?
C10 C11 C16 C15 174.3(3) . . . . ?
Zr1 C11 C16 C15 111.9(3) . . . . ?
C8 C43 C44 C45 4.9(4) . . . . ?
C50 C43 C44 C45 125.7(3) . . . . ?
C56 C43 C44 C45 -115.3(3) . . . . ?
C8 C43 C44 C49 -172.1(2) . . . . ?
C50 C43 C44 C49 -51.3(3) . . . . ?
C56 C43 C44 C49 67.6(3) . . . . ?
C49 C44 C45 C46 -4.1(4) . . . . ?
C43 C44 C45 C46 178.8(3) . . . . ?
C44 C45 C46 C47 0.2(5) . . . . ?
C45 C46 C47 C48 2.6(5) . . . . ?
C46 C47 C48 C49 -1.4(5) . . . . ?
C47 C48 C49 C44 -2.7(5) . . . . ?
C45 C44 C49 C48 5.3(5) . . . . ?
C43 C44 C49 C48 -177.5(3) . . . . ?
C8 C43 C50 C51 81.6(3) . . . . ?
C44 C43 C50 C51 -41.3(3) . . . . ?
C56 C43 C50 C51 -162.8(3) . . . . ?
C8 C43 C50 C55 -95.6(3) . . . . ?
C44 C43 C50 C55 141.5(3) . . . . ?
C56 C43 C50 C55 20.0(3) . . . . ?
C55 C50 C51 C52 -0.1(4) . . . . ?
C43 C50 C51 C52 -177.4(3) . . . . ?
C50 C51 C52 C53 -1.0(5) . . . . ?
C51 C52 C53 C54 2.1(5) . . . . ?
C52 C53 C54 C55 -2.2(5) . . . . ?
C53 C54 C55 C50 1.1(5) . . . . ?
C51 C50 C55 C54 0.0(4) . . . . ?
C43 C50 C55 C54 177.3(3) . . . . ?
C8 C43 C56 C61 25.5(3) . . . . ?
C44 C43 C56 C61 149.5(3) . . . . ?
C50 C43 C56 C61 -92.1(3) . . . . ?
C8 C43 C56 C57 -161.1(3) . . . . ?
C44 C43 C56 C57 -37.2(4) . . . . ?
C50 C43 C56 C57 81.3(3) . . . . ?
C61 C56 C57 C58 -0.1(4) . . . . ?
C43 C56 C57 C58 -173.7(3) . . . . ?
C56 C57 C58 C59 -0.4(5) . . . . ?
C57 C58 C59 C60 -0.2(5) . . . . ?
C58 C59 C60 C61 1.3(6) . . . . ?
C59 C60 C61 C56 -1.8(5) . . . . ?
C57 C56 C61 C60 1.1(4) . . . . ?
C43 C56 C61 C60 174.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1016341'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H43 N O2 Zr'
_chemical_formula_weight         709.01

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   29.258(4)
_cell_length_b                   24.694(4)
_cell_length_c                   23.148(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.297(2)
_cell_angle_gamma                90.00
_cell_volume                     14862(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4090
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5920
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9739
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48300
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_sigmaI/netI    0.1290
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.10
_reflns_number_total             13132
_reflns_number_gt                6811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1176P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13132
_refine_ls_number_parameters     853
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2127
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.232 0.885 0.000 14 1 ' '
2 0.268 0.615 0.000 14 1 ' '
3 0.732 0.385 0.000 14 1 ' '
4 0.768 0.115 0.000 14 1 ' '
5 0.500 0.431 0.250 260 63 ' '
6 1.000 0.931 0.250 260 63 ' '
7 0.146 0.333 0.200 7 1 ' '
8 0.646 0.833 0.200 7 1 ' '
9 0.379 -0.002 0.235 18 2 ' '
10 0.879 0.498 0.235 18 2 ' '
11 0.121 0.498 0.265 18 2 ' '
12 0.621 0.998 0.265 18 2 ' '
13 0.354 0.833 0.300 7 1 ' '
14 0.854 0.333 0.300 7 1 ' '
15 0.232 0.115 0.500 14 1 ' '
16 0.268 0.385 0.500 14 1 ' '
17 0.732 0.615 0.500 14 1 ' '
18 0.768 0.885 0.500 14 1 ' '
19 0.500 0.569 0.750 260 64 ' '
20 1.000 0.069 0.750 260 64 ' '
21 0.146 0.667 0.700 7 1 ' '
22 0.646 0.167 0.700 7 1 ' '
23 0.379 0.002 0.735 18 2 ' '
24 0.879 0.502 0.735 18 2 ' '
25 0.121 0.502 0.765 18 2 ' '
26 0.621 0.002 0.765 18 2 ' '
27 0.354 0.167 0.800 7 1 ' '
28 0.854 0.667 0.800 7 1 ' '
_platon_squeeze_details          
;
;


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 0.87927(2) 0.05172(3) 0.42579(3) 0.0412(2) Uani 1 1 d . . .
Zr1A Zr 0.84527(2) 0.73944(3) 0.46669(3) 0.0479(2) Uani 1 1 d . . .
N1 N 0.95051(18) 0.1124(2) 0.4791(2) 0.0459(14) Uani 1 1 d . . .
N1A N 0.79104(19) 0.6981(2) 0.3665(2) 0.0436(14) Uani 1 1 d . . .
O2 O 0.93391(16) 0.0278(2) 0.4041(2) 0.0602(14) Uani 1 1 d . . .
O1 O 0.85373(14) 0.10239(18) 0.47190(19) 0.0397(11) Uani 1 1 d . . .
O2A O 0.79762(18) 0.7957(2) 0.4108(2) 0.0629(14) Uani 1 1 d . . .
O1A O 0.87116(15) 0.6630(2) 0.48157(19) 0.0442(12) Uani 1 1 d . . .
C1 C 0.9820(3) 0.0544(3) 0.4195(4) 0.068(2) Uani 1 1 d U . .
H1A H 0.9886 0.0542 0.3812 0.082 Uiso 1 1 calc R . .
H1B H 1.0106 0.0353 0.4556 0.082 Uiso 1 1 calc R . .
C2 C 0.9784(3) 0.1103(4) 0.4386(4) 0.067(2) Uani 1 1 d . . .
H2A H 0.9599 0.1328 0.3992 0.080 Uiso 1 1 calc R . .
H2B H 1.0134 0.1255 0.4637 0.080 Uiso 1 1 calc R . .
C3 C 0.9362(2) 0.1683(3) 0.4832(3) 0.0456(18) Uani 1 1 d . . .
H3A H 0.9146 0.1818 0.4386 0.055 Uiso 1 1 calc R . .
H3B H 0.9680 0.1905 0.5022 0.055 Uiso 1 1 calc R . .
C4 C 0.9083(2) 0.1772(3) 0.5220(3) 0.0385(15) Uani 1 1 d . . .
C9 C 0.8652(2) 0.1450(3) 0.5124(3) 0.0392(16) Uani 1 1 d . . .
C8 C 0.8353(2) 0.1584(3) 0.5429(3) 0.0328(14) Uani 1 1 d . . .
C7 C 0.8501(2) 0.2033(3) 0.5849(3) 0.0421(16) Uani 1 1 d . . .
H7A H 0.8293 0.2133 0.6049 0.050 Uiso 1 1 calc R . .
C6 C 0.8938(2) 0.2337(3) 0.5983(3) 0.0414(16) Uani 1 1 d . . .
C5 C 0.9225(2) 0.2196(3) 0.5662(3) 0.0491(18) Uani 1 1 d . . .
H5A H 0.9528 0.2396 0.5750 0.059 Uiso 1 1 calc R . .
C25 C 0.9094(3) 0.2811(4) 0.6442(4) 0.071(2) Uani 1 1 d . . .
H25A H 0.8853 0.2847 0.6626 0.106 Uiso 1 1 calc R . .
H25B H 0.9087 0.3142 0.6205 0.106 Uiso 1 1 calc R . .
H25C H 0.9442 0.2752 0.6793 0.106 Uiso 1 1 calc R . .
C24 C 0.9830(3) 0.0916(4) 0.5456(4) 0.075(3) Uani 1 1 d . . .
H24A H 1.0125 0.1158 0.5683 0.112 Uiso 1 1 calc R . .
H24B H 0.9954 0.0553 0.5430 0.112 Uiso 1 1 calc R . .
H24C H 0.9628 0.0901 0.5695 0.112 Uiso 1 1 calc R . .
C26 C 0.7855(2) 0.1250(2) 0.5283(3) 0.0335(14) Uani 1 1 d . . .
C27 C 0.7554(2) 0.1524(2) 0.5618(3) 0.0299(13) Uani 1 1 d . . .
C28 C 0.7761(3) 0.1484(2) 0.6290(3) 0.0392(15) Uani 1 1 d . . .
H28A H 0.8077 0.1297 0.6525 0.047 Uiso 1 1 calc R . .
C29 C 0.7520(3) 0.1707(3) 0.6623(3) 0.0476(18) Uani 1 1 d . . .
H29A H 0.7675 0.1688 0.7084 0.057 Uiso 1 1 calc R . .
C30 C 0.7044(3) 0.1964(3) 0.6274(4) 0.0501(18) Uani 1 1 d . . .
H30A H 0.6869 0.2111 0.6497 0.060 Uiso 1 1 calc R . .
C31 C 0.6831(3) 0.2001(3) 0.5612(4) 0.0529(19) Uani 1 1 d . . .
H31A H 0.6508 0.2175 0.5375 0.063 Uiso 1 1 calc R . .
C32 C 0.7090(2) 0.1784(2) 0.5280(3) 0.0371(15) Uani 1 1 d . . .
H32A H 0.6943 0.1817 0.4821 0.045 Uiso 1 1 calc R . .
C33 C 0.7977(2) 0.0677(2) 0.5572(3) 0.0335(15) Uani 1 1 d . . .
C34 C 0.8474(3) 0.0471(3) 0.5900(3) 0.0441(17) Uani 1 1 d . . .
H34A H 0.8757 0.0682 0.5937 0.053 Uiso 1 1 calc R . .
C35 C 0.8558(3) -0.0041(3) 0.6172(3) 0.055(2) Uani 1 1 d . . .
H35A H 0.8899 -0.0177 0.6393 0.066 Uiso 1 1 calc R . .
C36 C 0.8154(3) -0.0357(3) 0.6126(4) 0.061(2) Uani 1 1 d . . .
H36A H 0.8216 -0.0713 0.6303 0.073 Uiso 1 1 calc R . .
C37 C 0.7665(3) -0.0156(3) 0.5826(3) 0.0541(19) Uani 1 1 d . . .
H37A H 0.7387 -0.0367 0.5805 0.065 Uiso 1 1 calc R . .
C38 C 0.7576(3) 0.0351(3) 0.5557(3) 0.0419(16) Uani 1 1 d . . .
H38A H 0.7234 0.0487 0.5354 0.050 Uiso 1 1 calc R . .
C39 C 0.7518(2) 0.1258(2) 0.4532(3) 0.0303(14) Uani 1 1 d . . .
C40 C 0.7462(2) 0.1732(3) 0.4184(3) 0.0415(16) Uani 1 1 d . . .
H40A H 0.7649 0.2045 0.4406 0.050 Uiso 1 1 calc R . .
C41 C 0.7146(2) 0.1761(3) 0.3533(3) 0.0484(19) Uani 1 1 d . . .
H41A H 0.7119 0.2091 0.3309 0.058 Uiso 1 1 calc R . .
C42 C 0.6865(3) 0.1318(3) 0.3192(3) 0.0463(18) Uani 1 1 d . . .
H42A H 0.6643 0.1342 0.2739 0.056 Uiso 1 1 calc R . .
C43 C 0.6910(2) 0.0839(3) 0.3520(3) 0.0419(16) Uani 1 1 d . . .
H43A H 0.6718 0.0530 0.3293 0.050 Uiso 1 1 calc R . .
C44 C 0.7237(2) 0.0808(3) 0.4183(3) 0.0374(15) Uani 1 1 d . . .
H44A H 0.7270 0.0474 0.4404 0.045 Uiso 1 1 calc R . .
C10 C 0.8745(3) -0.0285(3) 0.4716(4) 0.062(2) Uani 1 1 d . . .
H10A H 0.9070 -0.0494 0.4907 0.075 Uiso 1 1 calc R . .
H10B H 0.8597 -0.0255 0.5023 0.075 Uiso 1 1 calc R . .
C11 C 0.8382(2) -0.0455(3) 0.4067(4) 0.056(2) Uani 1 1 d . . .
C12 C 0.8545(3) -0.0635(4) 0.3615(4) 0.077(3) Uani 1 1 d . . .
H12A H 0.8901 -0.0704 0.3766 0.093 Uiso 1 1 calc R . .
C13 C 0.8228(4) -0.0715(5) 0.2985(5) 0.118(5) Uani 1 1 d . . .
H13A H 0.8362 -0.0843 0.2706 0.141 Uiso 1 1 calc R . .
C14 C 0.7727(4) -0.0618(4) 0.2743(6) 0.120(5) Uani 1 1 d . . .
H14A H 0.7511 -0.0678 0.2293 0.144 Uiso 1 1 calc R . .
C15 C 0.7516(3) -0.0439(4) 0.3116(5) 0.084(3) Uani 1 1 d . . .
H15A H 0.7157 -0.0376 0.2933 0.101 Uiso 1 1 calc R . .
C16 C 0.7856(3) -0.0342(3) 0.3817(5) 0.079(3) Uani 1 1 d . . .
H16A H 0.7720 -0.0206 0.4090 0.094 Uiso 1 1 calc R . .
C17 C 0.8179(2) 0.0750(3) 0.3243(3) 0.0468(18) Uani 1 1 d . . .
H17A H 0.8087 0.0436 0.2945 0.056 Uiso 1 1 calc R . .
H17B H 0.7866 0.0885 0.3257 0.056 Uiso 1 1 calc R . .
C18 C 0.8417(2) 0.1181(3) 0.3032(3) 0.0452(18) Uani 1 1 d . . .
C19 C 0.8404(2) 0.1717(3) 0.3179(3) 0.0477(19) Uani 1 1 d . . .
H19A H 0.8224 0.1814 0.3417 0.057 Uiso 1 1 calc R . .
C20 C 0.8641(2) 0.2127(3) 0.2996(3) 0.053(2) Uani 1 1 d . . .
H20A H 0.8620 0.2493 0.3108 0.064 Uiso 1 1 calc R . .
C21 C 0.8906(3) 0.1996(4) 0.2652(3) 0.062(2) Uani 1 1 d . . .
H21A H 0.9071 0.2270 0.2526 0.074 Uiso 1 1 calc R . .
C22 C 0.8927(3) 0.1464(4) 0.2497(3) 0.069(3) Uani 1 1 d . . .
H22A H 0.9106 0.1373 0.2257 0.083 Uiso 1 1 calc R . .
C23 C 0.8693(2) 0.1053(4) 0.2681(3) 0.060(2) Uani 1 1 d . . .
H23A H 0.8718 0.0687 0.2572 0.071 Uiso 1 1 calc R . .
C1A C 0.7585(3) 0.7910(3) 0.3468(3) 0.061(2) Uani 1 1 d . . .
H1AA H 0.7566 0.8241 0.3217 0.074 Uiso 1 1 calc R . .
H1AB H 0.7248 0.7856 0.3463 0.074 Uiso 1 1 calc R . .
C2A C 0.7718(3) 0.7425(3) 0.3177(3) 0.054(2) Uani 1 1 d . . .
H2AA H 0.7410 0.7302 0.2784 0.065 Uiso 1 1 calc R . .
H2AB H 0.7986 0.7525 0.3047 0.065 Uiso 1 1 calc R . .
C3A C 0.8160(3) 0.6562(3) 0.3443(3) 0.053(2) Uani 1 1 d . . .
H3AA H 0.7904 0.6435 0.3009 0.064 Uiso 1 1 calc R . .
H3AB H 0.8441 0.6738 0.3388 0.064 Uiso 1 1 calc R . .
C4A C 0.8377(2) 0.6080(3) 0.3862(3) 0.0495(19) Uani 1 1 d . . .
C9A C 0.8661(2) 0.6143(3) 0.4534(3) 0.0465(18) Uani 1 1 d . . .
C8A C 0.8915(3) 0.5681(4) 0.4918(3) 0.056(2) Uani 1 1 d . . .
C7A C 0.8864(3) 0.5189(4) 0.4596(4) 0.069(2) Uani 1 1 d . . .
H7AA H 0.9034 0.4880 0.4846 0.083 Uiso 1 1 calc R . .
C6A C 0.8578(4) 0.5131(4) 0.3927(4) 0.078(3) Uani 1 1 d . . .
C5A C 0.8333(3) 0.5583(4) 0.3564(4) 0.066(2) Uani 1 1 d . . .
H5AA H 0.8132 0.5552 0.3106 0.080 Uiso 1 1 calc R . .
C25A C 0.8549(5) 0.4580(4) 0.3607(5) 0.127(5) Uani 1 1 d . . .
H25D H 0.8334 0.4612 0.3136 0.191 Uiso 1 1 calc R . .
H25E H 0.8398 0.4313 0.3782 0.191 Uiso 1 1 calc R . .
H25F H 0.8896 0.4464 0.3698 0.191 Uiso 1 1 calc R . .
C24A C 0.7482(2) 0.6735(3) 0.3744(3) 0.0459(17) Uani 1 1 d . . .
H24D H 0.7245 0.6557 0.3338 0.069 Uiso 1 1 calc R . .
H24E H 0.7299 0.7018 0.3852 0.069 Uiso 1 1 calc R . .
H24F H 0.7619 0.6467 0.4096 0.069 Uiso 1 1 calc R . .
C26A C 0.9296(2) 0.5732(3) 0.5652(3) 0.0492(18) Uani 1 1 d . . .
C27A C 0.9507(3) 0.5186(3) 0.5972(3) 0.054(2) Uani 1 1 d . . .
C28A C 1.0017(3) 0.5037(4) 0.6253(4) 0.065(2) Uani 1 1 d . . .
H28B H 1.0260 0.5271 0.6216 0.078 Uiso 1 1 calc R . .
C29A C 1.0181(4) 0.4557(4) 0.6584(4) 0.083(3) Uani 1 1 d . . .
H29B H 1.0537 0.4468 0.6784 0.100 Uiso 1 1 calc R . .
C30A C 0.9837(5) 0.4208(4) 0.6627(5) 0.088(3) Uani 1 1 d . . .
H30B H 0.9958 0.3881 0.6867 0.105 Uiso 1 1 calc R . .
C31A C 0.9320(5) 0.4319(5) 0.6332(6) 0.099(3) Uani 1 1 d . . .
H31B H 0.9079 0.4067 0.6344 0.119 Uiso 1 1 calc R . .
C32A C 0.9166(4) 0.4796(4) 0.6025(5) 0.081(3) Uani 1 1 d . . .
H32B H 0.8809 0.4879 0.5831 0.097 Uiso 1 1 calc R . .
C33A C 0.9737(2) 0.6094(3) 0.5670(3) 0.0399(16) Uani 1 1 d . . .
C34A C 0.9912(2) 0.6553(3) 0.6033(3) 0.0489(18) Uani 1 1 d . . .
H34B H 0.9757 0.6670 0.6293 0.059 Uiso 1 1 calc R . .
C35A C 1.0315(2) 0.6856(3) 0.6030(3) 0.0519(19) Uani 1 1 d . . .
H35B H 1.0430 0.7174 0.6288 0.062 Uiso 1 1 calc R . .
C36A C 1.0544(3) 0.6702(3) 0.5666(4) 0.057(2) Uani 1 1 d . . .
H36B H 1.0822 0.6904 0.5672 0.068 Uiso 1 1 calc R . .
C37A C 1.0367(3) 0.6248(4) 0.5287(4) 0.069(2) Uani 1 1 d . . .
H37B H 1.0521 0.6139 0.5024 0.083 Uiso 1 1 calc R . .
C38A C 0.9968(3) 0.5945(3) 0.5282(3) 0.057(2) Uani 1 1 d . . .
H38B H 0.9850 0.5633 0.5013 0.069 Uiso 1 1 calc R . .
C39A C 0.9040(2) 0.5955(3) 0.6068(3) 0.053(2) Uani 1 1 d . . .
C40A C 0.8502(2) 0.6028(4) 0.5807(3) 0.067(2) Uani 1 1 d . . .
H40B H 0.8288 0.5989 0.5353 0.080 Uiso 1 1 calc R . .
C41A C 0.8289(3) 0.6155(4) 0.6212(4) 0.081(3) Uani 1 1 d . . .
H41B H 0.7927 0.6196 0.6035 0.097 Uiso 1 1 calc R . .
C42A C 0.8591(3) 0.6223(5) 0.6862(4) 0.092(3) Uani 1 1 d . . .
H42B H 0.8440 0.6321 0.7134 0.110 Uiso 1 1 calc R . .
C43A C 0.9119(3) 0.6150(4) 0.7128(4) 0.078(3) Uani 1 1 d . . .
H43B H 0.9331 0.6192 0.7582 0.094 Uiso 1 1 calc R . .
C44A C 0.9332(3) 0.6017(3) 0.6729(3) 0.062(2) Uani 1 1 d . . .
H44B H 0.9693 0.5964 0.6915 0.075 Uiso 1 1 calc R . .
C10A C 0.8184(2) 0.7495(3) 0.5445(3) 0.057(2) Uani 1 1 d . . .
H10C H 0.7866 0.7712 0.5302 0.069 Uiso 1 1 calc R . .
H10D H 0.8159 0.7151 0.5647 0.069 Uiso 1 1 calc R . .
C11A C 0.8659(2) 0.7801(4) 0.5835(3) 0.053(2) Uani 1 1 d . . .
C12A C 0.8706(3) 0.8348(4) 0.5715(3) 0.059(2) Uani 1 1 d . . .
H12B H 0.8412 0.8537 0.5407 0.070 Uiso 1 1 calc R . .
C13A C 0.9176(3) 0.8625(3) 0.6039(3) 0.056(2) Uani 1 1 d . . .
H13B H 0.9198 0.8998 0.5957 0.067 Uiso 1 1 calc R . .
C14A C 0.9604(3) 0.8348(4) 0.6475(4) 0.062(2) Uani 1 1 d . . .
H14B H 0.9924 0.8531 0.6698 0.074 Uiso 1 1 calc R . .
C15A C 0.9570(3) 0.7808(4) 0.6588(3) 0.063(2) Uani 1 1 d . . .
H15B H 0.9870 0.7622 0.6885 0.075 Uiso 1 1 calc R . .
C16A C 0.9107(2) 0.7522(3) 0.6281(3) 0.056(2) Uani 1 1 d . . .
H16B H 0.9093 0.7148 0.6369 0.067 Uiso 1 1 calc R . .
C17A C 0.9188(3) 0.7801(4) 0.4773(3) 0.062(2) Uani 1 1 d . . .
H17C H 0.9164 0.8200 0.4795 0.075 Uiso 1 1 calc R . .
H17D H 0.9491 0.7673 0.5169 0.075 Uiso 1 1 calc R . .
C18A C 0.92198(19) 0.7636(2) 0.4184(2) 0.0538(16) Uani 1 1 d GU . .
C19A C 0.94600(19) 0.7136(2) 0.4263(2) 0.089(3) Uani 1 1 d G . .
H19B H 0.9603 0.6961 0.4674 0.107 Uiso 1 1 calc R . .
C20A C 0.9492(2) 0.68932(19) 0.3741(3) 0.084(3) Uani 1 1 d GU . .
H20B H 0.9656 0.6552 0.3796 0.101 Uiso 1 1 calc R . .
C21A C 0.9283(2) 0.7150(2) 0.3140(2) 0.069(2) Uani 1 1 d GU . .
H21B H 0.9305 0.6983 0.2783 0.083 Uiso 1 1 calc R . .
C22A C 0.9043(2) 0.7649(2) 0.30607(19) 0.0750(18) Uani 1 1 d GU . .
H22B H 0.8900 0.7825 0.2650 0.090 Uiso 1 1 calc R . .
C23A C 0.90112(19) 0.78926(19) 0.3583(2) 0.0739(17) Uani 1 1 d GU . .
H23B H 0.8847 0.8234 0.3529 0.089 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 O2 1.973(4) . ?
Zr1 O1 1.999(4) . ?
Zr1 C10 2.280(8) . ?
Zr1 C17 2.281(6) . ?
Zr1 N1 2.399(5) . ?
Zr1 C11 2.631(7) . ?
Zr1A O2A 1.974(5) . ?
Zr1A O1A 2.003(5) . ?
Zr1A C17A 2.282(6) . ?
Zr1A C10A 2.286(6) . ?
Zr1A N1A 2.359(5) . ?
Zr1A C11A 2.682(6) . ?
N1 C3 1.458(9) . ?
N1 C24 1.482(9) . ?
N1 C2 1.498(8) . ?
N1A C24A 1.478(7) . ?
N1A C2A 1.487(8) . ?
N1A C3A 1.487(9) . ?
O2 C1 1.441(8) . ?
O1 C9 1.345(7) . ?
O2A C1A 1.401(8) . ?
O1A C9A 1.344(8) . ?
C1 C2 1.470(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.482(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.388(9) . ?
C4 C9 1.420(8) . ?
C9 C8 1.392(8) . ?
C8 C7 1.405(8) . ?
C8 C26 1.569(8) . ?
C7 C6 1.392(8) . ?
C7 H7A 0.9500 . ?
C6 C5 1.396(8) . ?
C6 C25 1.505(9) . ?
C5 H5A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C33 1.536(8) . ?
C26 C39 1.556(8) . ?
C26 C27 1.568(8) . ?
C27 C32 1.374(8) . ?
C27 C28 1.391(8) . ?
C28 C29 1.376(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.401(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.367(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.410(8) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(8) . ?
C33 C38 1.410(9) . ?
C34 C35 1.382(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.365(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.369(9) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.389(8) . ?
C39 C44 1.398(8) . ?
C40 C41 1.363(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.378(10) . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.389(8) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C10 C11 1.449(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.401(10) . ?
C11 C12 1.405(11) . ?
C12 C13 1.336(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.329(13) . ?
C13 H13A 0.9500 . ?
C14 C15 1.344(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.482(13) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.473(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.370(9) . ?
C18 C23 1.417(8) . ?
C19 C20 1.400(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.371(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.397(11) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C1A C2A 1.510(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.482(10) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.384(10) . ?
C4A C9A 1.397(9) . ?
C9A C8A 1.427(10) . ?
C8A C7A 1.397(11) . ?
C8A C26A 1.552(9) . ?
C7A C6A 1.388(11) . ?
C7A H7AA 0.9500 . ?
C6A C5A 1.385(12) . ?
C6A C25A 1.532(12) . ?
C5A H5AA 0.9500 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C26A C27A 1.524(10) . ?
C26A C33A 1.554(9) . ?
C26A C39A 1.567(9) . ?
C27A C28A 1.376(10) . ?
C27A C32A 1.433(11) . ?
C28A C29A 1.373(11) . ?
C28A H28B 0.9500 . ?
C29A C30A 1.364(13) . ?
C29A H29B 0.9500 . ?
C30A C31A 1.373(14) . ?
C30A H30B 0.9500 . ?
C31A C32A 1.342(13) . ?
C31A H31B 0.9500 . ?
C32A H32B 0.9500 . ?
C33A C34A 1.362(9) . ?
C33A C38A 1.398(9) . ?
C34A C35A 1.399(9) . ?
C34A H34B 0.9500 . ?
C35A C36A 1.349(9) . ?
C35A H35B 0.9500 . ?
C36A C37A 1.370(10) . ?
C36A H36B 0.9500 . ?
C37A C38A 1.381(10) . ?
C37A H37B 0.9500 . ?
C38A H38B 0.9500 . ?
C39A C44A 1.375(9) . ?
C39A C40A 1.415(9) . ?
C40A C41A 1.379(10) . ?
C40A H40B 0.9500 . ?
C41A C42A 1.362(10) . ?
C41A H41B 0.9500 . ?
C42A C43A 1.387(10) . ?
C42A H42B 0.9500 . ?
C43A C44A 1.369(10) . ?
C43A H43B 0.9500 . ?
C44A H44B 0.9500 . ?
C10A C11A 1.472(10) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.397(11) . ?
C11A C16A 1.421(10) . ?
C12A C13A 1.406(10) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.377(10) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.371(11) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.398(10) . ?
C15A H15B 0.9500 . ?
C16A H16B 0.9500 . ?
C17A C18A 1.467(7) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.3900 . ?
C18A C23A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A H19B 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20B 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21B 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22B 0.9500 . ?
C23A H23B 0.9500 . ?

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 150.27(18) . . ?
O2 Zr1 C10 95.0(3) . . ?
O1 Zr1 C10 100.3(2) . . ?
O2 Zr1 C17 99.2(2) . . ?
O1 Zr1 C17 94.7(2) . . ?
C10 Zr1 C17 120.7(3) . . ?
O2 Zr1 N1 72.74(19) . . ?
O1 Zr1 N1 77.53(17) . . ?
C10 Zr1 N1 121.8(2) . . ?
C17 Zr1 N1 117.3(2) . . ?
O2 Zr1 C11 92.6(2) . . ?
O1 Zr1 C11 114.0(2) . . ?
C10 Zr1 C11 33.4(2) . . ?
C17 Zr1 C11 88.5(2) . . ?
N1 Zr1 C11 151.6(2) . . ?
O2A Zr1A O1A 150.86(18) . . ?
O2A Zr1A C17A 96.2(3) . . ?
O1A Zr1A C17A 97.6(3) . . ?
O2A Zr1A C10A 92.6(2) . . ?
O1A Zr1A C10A 101.9(2) . . ?
C17A Zr1A C10A 121.0(2) . . ?
O2A Zr1A N1A 72.9(2) . . ?
O1A Zr1A N1A 78.01(18) . . ?
C17A Zr1A N1A 118.2(2) . . ?
C10A Zr1A N1A 120.2(2) . . ?
O2A Zr1A C11A 99.4(2) . . ?
O1A Zr1A C11A 106.7(2) . . ?
C17A Zr1A C11A 87.8(2) . . ?
C10A Zr1A C11A 33.3(2) . . ?
N1A Zr1A C11A 153.22(19) . . ?
C3 N1 C24 109.0(6) . . ?
C3 N1 C2 109.2(6) . . ?
C24 N1 C2 111.3(5) . . ?
C3 N1 Zr1 114.7(4) . . ?
C24 N1 Zr1 108.1(4) . . ?
C2 N1 Zr1 104.5(4) . . ?
C24A N1A C2A 110.5(5) . . ?
C24A N1A C3A 109.6(5) . . ?
C2A N1A C3A 109.0(5) . . ?
C24A N1A Zr1A 106.4(3) . . ?
C2A N1A Zr1A 106.1(4) . . ?
C3A N1A Zr1A 115.1(4) . . ?
C1 O2 Zr1 127.9(4) . . ?
C9 O1 Zr1 145.8(3) . . ?
C1A O2A Zr1A 128.6(5) . . ?
C9A O1A Zr1A 144.2(4) . . ?
O2 C1 C2 107.8(6) . . ?
O2 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O2 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 N1 110.8(7) . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 115.7(6) . . ?
N1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C9 118.9(5) . . ?
C5 C4 C3 119.7(5) . . ?
C9 C4 C3 121.4(6) . . ?
O1 C9 C8 121.8(5) . . ?
O1 C9 C4 117.7(5) . . ?
C8 C9 C4 120.5(6) . . ?
C9 C8 C7 118.2(5) . . ?
C9 C8 C26 120.2(5) . . ?
C7 C8 C26 121.6(5) . . ?
C6 C7 C8 122.7(6) . . ?
C6 C7 H7A 118.7 . . ?
C8 C7 H7A 118.7 . . ?
C7 C6 C5 117.6(6) . . ?
C7 C6 C25 121.8(6) . . ?
C5 C6 C25 120.6(6) . . ?
C4 C5 C6 122.0(6) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C6 C25 H25A 109.5 . . ?
C6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C26 C39 113.5(5) . . ?
C33 C26 C27 104.7(4) . . ?
C39 C26 C27 109.6(4) . . ?
C33 C26 C8 112.4(5) . . ?
C39 C26 C8 106.5(4) . . ?
C27 C26 C8 110.1(5) . . ?
C32 C27 C28 118.6(6) . . ?
C32 C27 C26 123.5(5) . . ?
C28 C27 C26 117.9(5) . . ?
C29 C28 C27 121.8(6) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C31 C30 C29 119.8(6) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C27 C32 C31 120.4(6) . . ?
C27 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C34 C33 C38 116.9(6) . . ?
C34 C33 C26 123.5(6) . . ?
C38 C33 C26 119.3(5) . . ?
C35 C34 C33 120.4(7) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C36 C35 C34 121.1(7) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 120.0(7) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 121.9(6) . . ?
C37 C38 H38A 119.0 . . ?
C33 C38 H38A 119.0 . . ?
C40 C39 C44 117.0(5) . . ?
C40 C39 C26 120.2(5) . . ?
C44 C39 C26 122.6(5) . . ?
C41 C40 C39 121.7(7) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C42 121.1(7) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C42 C43 119.0(6) . . ?
C41 C42 H42A 120.5 . . ?
C43 C42 H42A 120.5 . . ?
C42 C43 C44 120.0(6) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C43 C44 C39 121.2(6) . . ?
C43 C44 H44A 119.4 . . ?
C39 C44 H44A 119.4 . . ?
C11 C10 Zr1 86.7(5) . . ?
C11 C10 H10A 114.2 . . ?
Zr1 C10 H10A 114.2 . . ?
C11 C10 H10B 114.2 . . ?
Zr1 C10 H10B 114.2 . . ?
H10A C10 H10B 111.4 . . ?
C16 C11 C12 116.0(8) . . ?
C16 C11 C10 121.1(7) . . ?
C12 C11 C10 121.7(6) . . ?
C16 C11 Zr1 102.6(5) . . ?
C12 C11 Zr1 97.4(5) . . ?
C10 C11 Zr1 59.9(4) . . ?
C13 C12 C11 123.8(8) . . ?
C13 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
C14 C13 C12 120.8(11) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 122.0(11) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C14 C15 C16 118.7(8) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C11 C16 C15 118.6(8) . . ?
C11 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
C18 C17 Zr1 104.9(4) . . ?
C18 C17 H17A 110.8 . . ?
Zr1 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
Zr1 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C19 C18 C23 116.6(7) . . ?
C19 C18 C17 122.8(6) . . ?
C23 C18 C17 120.6(7) . . ?
C18 C19 C20 123.2(6) . . ?
C18 C19 H19A 118.4 . . ?
C20 C19 H19A 118.4 . . ?
C21 C20 C19 119.6(8) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C22 C21 C20 118.6(8) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C21 C22 C23 122.0(7) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C22 C23 C18 119.9(8) . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
O2A C1A C2A 106.5(6) . . ?
O2A C1A H1AA 110.4 . . ?
C2A C1A H1AA 110.4 . . ?
O2A C1A H1AB 110.4 . . ?
C2A C1A H1AB 110.4 . . ?
H1AA C1A H1AB 108.6 . . ?
N1A C2A C1A 109.3(5) . . ?
N1A C2A H2AA 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
N1A C2A H2AB 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.3 . . ?
C4A C3A N1A 117.6(5) . . ?
C4A C3A H3AA 107.9 . . ?
N1A C3A H3AA 107.9 . . ?
C4A C3A H3AB 107.9 . . ?
N1A C3A H3AB 107.9 . . ?
H3AA C3A H3AB 107.2 . . ?
C5A C4A C9A 121.7(8) . . ?
C5A C4A C3A 118.2(6) . . ?
C9A C4A C3A 119.8(7) . . ?
O1A C9A C4A 121.1(7) . . ?
O1A C9A C8A 120.3(6) . . ?
C4A C9A C8A 118.6(7) . . ?
C7A C8A C9A 117.7(7) . . ?
C7A C8A C26A 120.2(8) . . ?
C9A C8A C26A 121.6(7) . . ?
C6A C7A C8A 123.2(8) . . ?
C6A C7A H7AA 118.4 . . ?
C8A C7A H7AA 118.4 . . ?
C5A C6A C7A 118.2(8) . . ?
C5A C6A C25A 121.6(8) . . ?
C7A C6A C25A 120.2(9) . . ?
C4A C5A C6A 120.6(7) . . ?
C4A C5A H5AA 119.7 . . ?
C6A C5A H5AA 119.7 . . ?
C6A C25A H25D 109.5 . . ?
C6A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C6A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N1A C24A H24D 109.5 . . ?
N1A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
N1A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C27A C26A C8A 112.8(6) . . ?
C27A C26A C33A 110.5(5) . . ?
C8A C26A C33A 104.3(5) . . ?
C27A C26A C39A 102.3(6) . . ?
C8A C26A C39A 113.3(5) . . ?
C33A C26A C39A 113.9(6) . . ?
C28A C27A C32A 115.2(8) . . ?
C28A C27A C26A 125.1(7) . . ?
C32A C27A C26A 119.6(7) . . ?
C29A C28A C27A 121.4(8) . . ?
C29A C28A H28B 119.3 . . ?
C27A C28A H28B 119.3 . . ?
C30A C29A C28A 120.3(9) . . ?
C30A C29A H29B 119.8 . . ?
C28A C29A H29B 119.8 . . ?
C29A C30A C31A 121.3(10) . . ?
C29A C30A H30B 119.4 . . ?
C31A C30A H30B 119.4 . . ?
C32A C31A C30A 117.7(10) . . ?
C32A C31A H31B 121.1 . . ?
C30A C31A H31B 121.1 . . ?
C31A C32A C27A 123.9(9) . . ?
C31A C32A H32B 118.1 . . ?
C27A C32A H32B 118.1 . . ?
C34A C33A C38A 117.2(6) . . ?
C34A C33A C26A 124.6(6) . . ?
C38A C33A C26A 118.1(6) . . ?
C33A C34A C35A 121.5(6) . . ?
C33A C34A H34B 119.3 . . ?
C35A C34A H34B 119.3 . . ?
C36A C35A C34A 120.9(7) . . ?
C36A C35A H35B 119.6 . . ?
C34A C35A H35B 119.6 . . ?
C35A C36A C37A 118.7(7) . . ?
C35A C36A H36B 120.7 . . ?
C37A C36A H36B 120.7 . . ?
C36A C37A C38A 121.3(7) . . ?
C36A C37A H37B 119.4 . . ?
C38A C37A H37B 119.4 . . ?
C37A C38A C33A 120.5(7) . . ?
C37A C38A H38B 119.8 . . ?
C33A C38A H38B 119.8 . . ?
C44A C39A C40A 117.5(6) . . ?
C44A C39A C26A 119.7(6) . . ?
C40A C39A C26A 122.2(6) . . ?
C41A C40A C39A 119.9(6) . . ?
C41A C40A H40B 120.0 . . ?
C39A C40A H40B 120.0 . . ?
C42A C41A C40A 120.9(7) . . ?
C42A C41A H41B 119.5 . . ?
C40A C41A H41B 119.5 . . ?
C41A C42A C43A 120.0(7) . . ?
C41A C42A H42B 120.0 . . ?
C43A C42A H42B 120.0 . . ?
C44A C43A C42A 119.4(7) . . ?
C44A C43A H43B 120.3 . . ?
C42A C43A H43B 120.3 . . ?
C43A C44A C39A 122.3(6) . . ?
C43A C44A H44B 118.8 . . ?
C39A C44A H44B 118.8 . . ?
C11A C10A Zr1A 88.3(4) . . ?
C11A C10A H10C 113.9 . . ?
Zr1A C10A H10C 113.9 . . ?
C11A C10A H10D 113.9 . . ?
Zr1A C10A H10D 113.9 . . ?
H10C C10A H10D 111.1 . . ?
C12A C11A C16A 118.2(7) . . ?
C12A C11A C10A 121.6(7) . . ?
C16A C11A C10A 119.5(8) . . ?
C12A C11A Zr1A 99.1(4) . . ?
C16A C11A Zr1A 104.8(4) . . ?
C10A C11A Zr1A 58.4(3) . . ?
C11A C12A C13A 121.6(7) . . ?
C11A C12A H12B 119.2 . . ?
C13A C12A H12B 119.2 . . ?
C14A C13A C12A 119.3(8) . . ?
C14A C13A H13B 120.4 . . ?
C12A C13A H13B 120.4 . . ?
C15A C14A C13A 120.0(8) . . ?
C15A C14A H14B 120.0 . . ?
C13A C14A H14B 120.0 . . ?
C14A C15A C16A 122.3(8) . . ?
C14A C15A H15B 118.9 . . ?
C16A C15A H15B 118.9 . . ?
C15A C16A C11A 118.6(8) . . ?
C15A C16A H16B 120.7 . . ?
C11A C16A H16B 120.7 . . ?
C18A C17A Zr1A 103.7(4) . . ?
C18A C17A H17C 111.0 . . ?
Zr1A C17A H17C 111.0 . . ?
C18A C17A H17D 111.0 . . ?
Zr1A C17A H17D 111.0 . . ?
H17C C17A H17D 109.0 . . ?
C19A C18A C23A 120.0 . . ?
C19A C18A C17A 111.6(5) . . ?
C23A C18A C17A 128.2(5) . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19B 120.0 . . ?
C18A C19A H19B 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20B 120.0 . . ?
C21A C20A H20B 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21B 120.0 . . ?
C20A C21A H21B 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C22A C23A C18A 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C18A C23A H23B 120.0 . . ?

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 N1 C3 145.4(5) . . . . ?
O1 Zr1 N1 C3 -35.1(4) . . . . ?
C10 Zr1 N1 C3 -129.5(4) . . . . ?
C17 Zr1 N1 C3 53.8(5) . . . . ?
C11 Zr1 N1 C3 -152.9(5) . . . . ?
O2 Zr1 N1 C24 -92.8(5) . . . . ?
O1 Zr1 N1 C24 86.8(5) . . . . ?
C10 Zr1 N1 C24 -7.6(5) . . . . ?
C17 Zr1 N1 C24 175.6(4) . . . . ?
C11 Zr1 N1 C24 -31.0(7) . . . . ?
O2 Zr1 N1 C2 25.9(5) . . . . ?
O1 Zr1 N1 C2 -154.6(5) . . . . ?
C10 Zr1 N1 C2 111.0(5) . . . . ?
C17 Zr1 N1 C2 -65.7(5) . . . . ?
C11 Zr1 N1 C2 87.6(6) . . . . ?
O2A Zr1A N1A C24A -94.4(4) . . . . ?
O1A Zr1A N1A C24A 85.4(4) . . . . ?
C17A Zr1A N1A C24A 177.7(5) . . . . ?
C10A Zr1A N1A C24A -11.5(5) . . . . ?
C11A Zr1A N1A C24A -17.9(8) . . . . ?
O2A Zr1A N1A C2A 23.4(4) . . . . ?
O1A Zr1A N1A C2A -156.8(4) . . . . ?
C17A Zr1A N1A C2A -64.5(5) . . . . ?
C10A Zr1A N1A C2A 106.2(5) . . . . ?
C11A Zr1A N1A C2A 99.8(6) . . . . ?
O2A Zr1A N1A C3A 144.0(5) . . . . ?
O1A Zr1A N1A C3A -36.2(4) . . . . ?
C17A Zr1A N1A C3A 56.1(5) . . . . ?
C10A Zr1A N1A C3A -133.2(5) . . . . ?
C11A Zr1A N1A C3A -139.5(6) . . . . ?
O1 Zr1 O2 C1 -7.3(9) . . . . ?
C10 Zr1 O2 C1 -128.3(6) . . . . ?
C17 Zr1 O2 C1 109.5(6) . . . . ?
N1 Zr1 O2 C1 -6.4(6) . . . . ?
C11 Zr1 O2 C1 -161.6(6) . . . . ?
O2 Zr1 O1 C9 -2.1(9) . . . . ?
C10 Zr1 O1 C9 117.6(7) . . . . ?
C17 Zr1 O1 C9 -120.0(7) . . . . ?
N1 Zr1 O1 C9 -3.0(7) . . . . ?
C11 Zr1 O1 C9 149.5(7) . . . . ?
O1A Zr1A O2A C1A -0.7(8) . . . . ?
C17A Zr1A O2A C1A 117.3(6) . . . . ?
C10A Zr1A O2A C1A -121.2(6) . . . . ?
N1A Zr1A O2A C1A -0.3(5) . . . . ?
C11A Zr1A O2A C1A -153.9(6) . . . . ?
O2A Zr1A O1A C9A 4.6(8) . . . . ?
C17A Zr1A O1A C9A -113.1(6) . . . . ?
C10A Zr1A O1A C9A 122.9(6) . . . . ?
N1A Zr1A O1A C9A 4.2(6) . . . . ?
C11A Zr1A O1A C9A 156.9(6) . . . . ?
Zr1 O2 C1 C2 -15.5(10) . . . . ?
O2 C1 C2 N1 39.4(9) . . . . ?
C3 N1 C2 C1 -165.8(6) . . . . ?
C24 N1 C2 C1 73.8(8) . . . . ?
Zr1 N1 C2 C1 -42.7(7) . . . . ?
C24 N1 C3 C4 -58.1(7) . . . . ?
C2 N1 C3 C4 -179.9(5) . . . . ?
Zr1 N1 C3 C4 63.2(6) . . . . ?
N1 C3 C4 C5 134.6(6) . . . . ?
N1 C3 C4 C9 -48.9(8) . . . . ?
Zr1 O1 C9 C8 -164.3(5) . . . . ?
Zr1 O1 C9 C4 17.5(10) . . . . ?
C5 C4 C9 O1 -176.5(6) . . . . ?
C3 C4 C9 O1 6.9(9) . . . . ?
C5 C4 C9 C8 5.2(9) . . . . ?
C3 C4 C9 C8 -171.4(6) . . . . ?
O1 C9 C8 C7 179.6(5) . . . . ?
C4 C9 C8 C7 -2.3(9) . . . . ?
O1 C9 C8 C26 -2.5(9) . . . . ?
C4 C9 C8 C26 175.7(5) . . . . ?
C9 C8 C7 C6 -1.7(9) . . . . ?
C26 C8 C7 C6 -179.6(6) . . . . ?
C8 C7 C6 C5 2.5(10) . . . . ?
C8 C7 C6 C25 -179.1(7) . . . . ?
C9 C4 C5 C6 -4.4(10) . . . . ?
C3 C4 C5 C6 172.3(6) . . . . ?
C7 C6 C5 C4 0.6(10) . . . . ?
C25 C6 C5 C4 -177.8(7) . . . . ?
C9 C8 C26 C33 70.6(7) . . . . ?
C7 C8 C26 C33 -111.5(6) . . . . ?
C9 C8 C26 C39 -54.4(7) . . . . ?
C7 C8 C26 C39 123.5(6) . . . . ?
C9 C8 C26 C27 -173.1(5) . . . . ?
C7 C8 C26 C27 4.8(7) . . . . ?
C33 C26 C27 C32 -129.1(6) . . . . ?
C39 C26 C27 C32 -7.0(8) . . . . ?
C8 C26 C27 C32 109.8(6) . . . . ?
C33 C26 C27 C28 48.4(6) . . . . ?
C39 C26 C27 C28 170.6(5) . . . . ?
C8 C26 C27 C28 -72.6(6) . . . . ?
C32 C27 C28 C29 -1.6(9) . . . . ?
C26 C27 C28 C29 -179.3(6) . . . . ?
C27 C28 C29 C30 2.6(10) . . . . ?
C28 C29 C30 C31 -1.7(10) . . . . ?
C29 C30 C31 C32 -0.1(10) . . . . ?
C28 C27 C32 C31 -0.2(9) . . . . ?
C26 C27 C32 C31 177.3(6) . . . . ?
C30 C31 C32 C27 1.1(10) . . . . ?
C39 C26 C33 C34 118.1(6) . . . . ?
C27 C26 C33 C34 -122.4(6) . . . . ?
C8 C26 C33 C34 -2.9(8) . . . . ?
C39 C26 C33 C38 -67.1(7) . . . . ?
C27 C26 C33 C38 52.4(7) . . . . ?
C8 C26 C33 C38 171.9(5) . . . . ?
C38 C33 C34 C35 2.4(9) . . . . ?
C26 C33 C34 C35 177.3(6) . . . . ?
C33 C34 C35 C36 -0.1(10) . . . . ?
C34 C35 C36 C37 -2.1(11) . . . . ?
C35 C36 C37 C38 1.8(11) . . . . ?
C36 C37 C38 C33 0.6(11) . . . . ?
C34 C33 C38 C37 -2.7(9) . . . . ?
C26 C33 C38 C37 -177.8(6) . . . . ?
C33 C26 C39 C40 -166.8(5) . . . . ?
C27 C26 C39 C40 76.5(6) . . . . ?
C8 C26 C39 C40 -42.5(7) . . . . ?
C33 C26 C39 C44 17.0(7) . . . . ?
C27 C26 C39 C44 -99.7(6) . . . . ?
C8 C26 C39 C44 141.3(5) . . . . ?
C44 C39 C40 C41 0.4(8) . . . . ?
C26 C39 C40 C41 -176.0(5) . . . . ?
C39 C40 C41 C42 0.5(9) . . . . ?
C40 C41 C42 C43 -0.6(9) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C42 C43 C44 C39 1.1(9) . . . . ?
C40 C39 C44 C43 -1.1(8) . . . . ?
C26 C39 C44 C43 175.2(5) . . . . ?
O2 Zr1 C10 C11 -87.1(4) . . . . ?
O1 Zr1 C10 C11 118.5(4) . . . . ?
C17 Zr1 C10 C11 16.7(5) . . . . ?
N1 Zr1 C10 C11 -159.9(4) . . . . ?
Zr1 C10 C11 C16 -86.9(8) . . . . ?
Zr1 C10 C11 C12 79.5(8) . . . . ?
O2 Zr1 C11 C16 -146.0(6) . . . . ?
O1 Zr1 C11 C16 47.6(7) . . . . ?
C10 Zr1 C11 C16 118.8(8) . . . . ?
C17 Zr1 C11 C16 -46.9(6) . . . . ?
N1 Zr1 C11 C16 156.6(5) . . . . ?
O2 Zr1 C11 C12 -27.3(5) . . . . ?
O1 Zr1 C11 C12 166.4(5) . . . . ?
C10 Zr1 C11 C12 -122.5(7) . . . . ?
C17 Zr1 C11 C12 71.9(5) . . . . ?
N1 Zr1 C11 C12 -84.6(7) . . . . ?
O2 Zr1 C11 C10 95.2(5) . . . . ?
O1 Zr1 C11 C10 -71.2(5) . . . . ?
C17 Zr1 C11 C10 -165.7(5) . . . . ?
N1 Zr1 C11 C10 37.8(7) . . . . ?
C16 C11 C12 C13 -2.1(15) . . . . ?
C10 C11 C12 C13 -169.1(10) . . . . ?
Zr1 C11 C12 C13 -110.0(10) . . . . ?
C11 C12 C13 C14 1.0(19) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 0.6(19) . . . . ?
C12 C11 C16 C15 2.3(12) . . . . ?
C10 C11 C16 C15 169.4(8) . . . . ?
Zr1 C11 C16 C15 107.1(7) . . . . ?
C14 C15 C16 C11 -1.7(14) . . . . ?
O2 Zr1 C17 C18 -60.4(5) . . . . ?
O1 Zr1 C17 C18 93.2(4) . . . . ?
C10 Zr1 C17 C18 -161.9(4) . . . . ?
N1 Zr1 C17 C18 14.8(5) . . . . ?
C11 Zr1 C17 C18 -152.8(4) . . . . ?
Zr1 C17 C18 C19 -86.3(6) . . . . ?
Zr1 C17 C18 C23 91.2(6) . . . . ?
C23 C18 C19 C20 0.5(9) . . . . ?
C17 C18 C19 C20 178.1(6) . . . . ?
C18 C19 C20 C21 -0.2(10) . . . . ?
C19 C20 C21 C22 0.2(10) . . . . ?
C20 C21 C22 C23 -0.6(11) . . . . ?
C21 C22 C23 C18 0.9(10) . . . . ?
C19 C18 C23 C22 -0.8(9) . . . . ?
C17 C18 C23 C22 -178.5(6) . . . . ?
Zr1A O2A C1A C2A -22.5(8) . . . . ?
C24A N1A C2A C1A 73.4(7) . . . . ?
C3A N1A C2A C1A -166.1(6) . . . . ?
Zr1A N1A C2A C1A -41.6(6) . . . . ?
O2A C1A C2A N1A 41.6(8) . . . . ?
C24A N1A C3A C4A -58.6(7) . . . . ?
C2A N1A C3A C4A -179.7(5) . . . . ?
Zr1A N1A C3A C4A 61.3(6) . . . . ?
N1A C3A C4A C5A 142.7(6) . . . . ?
N1A C3A C4A C9A -43.7(8) . . . . ?
Zr1A O1A C9A C4A 11.3(10) . . . . ?
Zr1A O1A C9A C8A -171.0(5) . . . . ?
C5A C4A C9A O1A 178.3(6) . . . . ?
C3A C4A C9A O1A 4.9(9) . . . . ?
C5A C4A C9A C8A 0.6(10) . . . . ?
C3A C4A C9A C8A -172.8(6) . . . . ?
O1A C9A C8A C7A -177.6(6) . . . . ?
C4A C9A C8A C7A 0.1(9) . . . . ?
O1A C9A C8A C26A -6.0(9) . . . . ?
C4A C9A C8A C26A 171.7(6) . . . . ?
C9A C8A C7A C6A -0.5(12) . . . . ?
C26A C8A C7A C6A -172.2(7) . . . . ?
C8A C7A C6A C5A 0.2(13) . . . . ?
C8A C7A C6A C25A 178.8(9) . . . . ?
C9A C4A C5A C6A -0.9(12) . . . . ?
C3A C4A C5A C6A 172.6(7) . . . . ?
C7A C6A C5A C4A 0.5(13) . . . . ?
C25A C6A C5A C4A -178.1(9) . . . . ?
C7A C8A C26A C27A -10.8(9) . . . . ?
C9A C8A C26A C27A 177.8(6) . . . . ?
C7A C8A C26A C33A 109.1(8) . . . . ?
C9A C8A C26A C33A -62.3(8) . . . . ?
C7A C8A C26A C39A -126.5(8) . . . . ?
C9A C8A C26A C39A 62.1(8) . . . . ?
C8A C26A C27A C28A 117.7(8) . . . . ?
C33A C26A C27A C28A 1.4(10) . . . . ?
C39A C26A C27A C28A -120.2(7) . . . . ?
C8A C26A C27A C32A -65.6(8) . . . . ?
C33A C26A C27A C32A 178.2(7) . . . . ?
C39A C26A C27A C32A 56.6(8) . . . . ?
C32A C27A C28A C29A -3.0(12) . . . . ?
C26A C27A C28A C29A 173.9(7) . . . . ?
C27A C28A C29A C30A 1.8(14) . . . . ?
C28A C29A C30A C31A 1.5(16) . . . . ?
C29A C30A C31A C32A -3.2(17) . . . . ?
C30A C31A C32A C27A 1.9(16) . . . . ?
C28A C27A C32A C31A 1.1(13) . . . . ?
C26A C27A C32A C31A -175.9(9) . . . . ?
C27A C26A C33A C34A -111.5(7) . . . . ?
C8A C26A C33A C34A 127.1(7) . . . . ?
C39A C26A C33A C34A 3.0(10) . . . . ?
C27A C26A C33A C38A 69.3(8) . . . . ?
C8A C26A C33A C38A -52.2(8) . . . . ?
C39A C26A C33A C38A -176.2(6) . . . . ?
C38A C33A C34A C35A -1.5(10) . . . . ?
C26A C33A C34A C35A 179.2(6) . . . . ?
C33A C34A C35A C36A 0.0(11) . . . . ?
C34A C35A C36A C37A 1.3(11) . . . . ?
C35A C36A C37A C38A -1.0(12) . . . . ?
C36A C37A C38A C33A -0.5(13) . . . . ?
C34A C33A C38A C37A 1.7(11) . . . . ?
C26A C33A C38A C37A -178.9(7) . . . . ?
C27A C26A C39A C44A 57.6(8) . . . . ?
C8A C26A C39A C44A 179.3(7) . . . . ?
C33A C26A C39A C44A -61.7(9) . . . . ?
C27A C26A C39A C40A -113.4(8) . . . . ?
C8A C26A C39A C40A 8.3(11) . . . . ?
C33A C26A C39A C40A 127.3(8) . . . . ?
C44A C39A C40A C41A 0.0(13) . . . . ?
C26A C39A C40A C41A 171.2(8) . . . . ?
C39A C40A C41A C42A 1.3(15) . . . . ?
C40A C41A C42A C43A -1.8(17) . . . . ?
C41A C42A C43A C44A 0.9(16) . . . . ?
C42A C43A C44A C39A 0.5(15) . . . . ?
C40A C39A C44A C43A -0.9(13) . . . . ?
C26A C39A C44A C43A -172.3(8) . . . . ?
O2A Zr1A C10A C11A -103.1(5) . . . . ?
O1A Zr1A C10A C11A 102.3(5) . . . . ?
C17A Zr1A C10A C11A -4.3(6) . . . . ?
N1A Zr1A C10A C11A -174.8(4) . . . . ?
Zr1A C10A C11A C12A 80.8(6) . . . . ?
Zr1A C10A C11A C16A -89.9(6) . . . . ?
O2A Zr1A C11A C12A -41.3(4) . . . . ?
O1A Zr1A C11A C12A 152.0(4) . . . . ?
C17A Zr1A C11A C12A 54.7(5) . . . . ?
C10A Zr1A C11A C12A -121.6(7) . . . . ?
N1A Zr1A C11A C12A -111.6(6) . . . . ?
O2A Zr1A C11A C16A -163.8(5) . . . . ?
O1A Zr1A C11A C16A 29.4(6) . . . . ?
C17A Zr1A C11A C16A -67.9(6) . . . . ?
C10A Zr1A C11A C16A 115.8(8) . . . . ?
N1A Zr1A C11A C16A 125.9(5) . . . . ?
O2A Zr1A C11A C10A 80.4(5) . . . . ?
O1A Zr1A C11A C10A -86.4(5) . . . . ?
C17A Zr1A C11A C10A 176.3(5) . . . . ?
N1A Zr1A C11A C10A 10.1(9) . . . . ?
C16A C11A C12A C13A -2.2(10) . . . . ?
C10A C11A C12A C13A -172.9(6) . . . . ?
Zr1A C11A C12A C13A -114.5(6) . . . . ?
C11A C12A C13A C14A 1.4(10) . . . . ?
C12A C13A C14A C15A 0.3(10) . . . . ?
C13A C14A C15A C16A -1.1(11) . . . . ?
C14A C15A C16A C11A 0.3(10) . . . . ?
C12A C11A C16A C15A 1.4(9) . . . . ?
C10A C11A C16A C15A 172.3(6) . . . . ?
Zr1A C11A C16A C15A 110.5(6) . . . . ?
O2A Zr1A C17A C18A -83.3(5) . . . . ?
O1A Zr1A C17A C18A 71.0(5) . . . . ?
C10A Zr1A C17A C18A 179.9(4) . . . . ?
N1A Zr1A C17A C18A -9.4(6) . . . . ?
C11A Zr1A C17A C18A 177.5(5) . . . . ?
Zr1A C17A C18A C19A -85.6(4) . . . . ?
Zr1A C17A C18A C23A 89.0(5) . . . . ?
C23A C18A C19A C20A 0.0 . . . . ?
C17A C18A C19A C20A 175.1(5) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C18A 0.0 . . . . ?
C19A C18A C23A C22A 0.0 . . . . ?
C17A C18A C23A C22A -174.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1016342'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H87 N5 O4 Zr2'
_chemical_formula_weight         1268.91

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0652(19)
_cell_length_b                   13.096(2)
_cell_length_c                   23.377(4)
_cell_angle_alpha                100.831(3)
_cell_angle_beta                 93.008(3)
_cell_angle_gamma                111.473(3)
_cell_volume                     3346.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6988
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.08

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21203
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11728
_reflns_number_gt                8134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0814P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11728
_refine_ls_number_parameters     748
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.083 0.433 0.471 8 0 ' '
2 0.500 1.000 1.000 251 46 ' '
3 0.188 0.276 0.688 9 0 ' '
4 0.811 0.724 0.312 9 0 ' '
5 0.916 0.567 0.529 8 0 ' '
_platon_squeeze_details          
;
;


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 0.17404(3) 0.38592(3) 0.250122(16) 0.01813(12) Uani 1 1 d . . .
Zr2 Zr 0.20338(3) 0.16991(3) 0.296848(16) 0.01943(12) Uani 1 1 d . . .
O1 O 0.2322(2) 0.3512(2) 0.32842(11) 0.0202(6) Uani 1 1 d . . .
O2 O 0.2527(2) 0.4449(2) 0.18293(12) 0.0219(6) Uani 1 1 d . . .
O3 O 0.1167(3) 0.0034(2) 0.28064(12) 0.0312(7) Uani 1 1 d . . .
O4 O 0.3216(2) 0.2038(2) 0.37564(11) 0.0185(6) Uani 1 1 d . . .
N1 N 0.3416(3) 0.5489(3) 0.30071(14) 0.0205(7) Uani 1 1 d . . .
N2 N 0.0669(3) 0.1195(3) 0.37638(15) 0.0250(8) Uani 1 1 d . . .
N3 N 0.1002(3) 0.2114(3) 0.23543(13) 0.0209(7) Uani 1 1 d . . .
N4 N 0.0548(3) 0.4614(3) 0.25985(15) 0.0243(8) Uani 1 1 d . . .
H4A H 0.0703 0.5110 0.2376 0.029 Uiso 1 1 calc R . .
N5 N 0.3528(3) 0.1835(3) 0.25530(14) 0.0256(8) Uani 1 1 d . . .
H5B H 0.4163 0.2146 0.2822 0.031 Uiso 1 1 calc R . .
C1 C 0.3332(3) 0.4294(3) 0.37040(16) 0.0196(9) Uani 1 1 d . . .
H1A H 0.4066 0.4148 0.3627 0.023 Uiso 1 1 calc R . .
H1B H 0.3176 0.4215 0.4108 0.023 Uiso 1 1 calc R . .
C2 C 0.3494(4) 0.5455(3) 0.36369(17) 0.0229(9) Uani 1 1 d . . .
H2A H 0.2865 0.5672 0.3817 0.028 Uiso 1 1 calc R . .
H2B H 0.4287 0.6000 0.3844 0.028 Uiso 1 1 calc R . .
C3 C 0.4446(3) 0.5318(4) 0.27452(18) 0.0237(9) Uani 1 1 d . . .
H3A H 0.4352 0.4526 0.2716 0.028 Uiso 1 1 calc R . .
H3B H 0.5195 0.5804 0.3011 0.028 Uiso 1 1 calc R . .
C4 C 0.4568(4) 0.5580(4) 0.21393(19) 0.0267(10) Uani 1 1 d . . .
C5 C 0.5683(4) 0.6298(4) 0.2040(2) 0.0363(12) Uani 1 1 d . . .
H5A H 0.6350 0.6587 0.2341 0.044 Uiso 1 1 calc R . .
C6 C 0.5819(4) 0.6595(5) 0.1493(2) 0.0490(14) Uani 1 1 d U . .
C7 C 0.4811(4) 0.6245(4) 0.1100(2) 0.0367(12) Uani 1 1 d . . .
H7A H 0.4885 0.6518 0.0749 0.044 Uiso 1 1 calc R . .
C8 C 0.3674(4) 0.5513(4) 0.11724(19) 0.0293(10) Uani 1 1 d . . .
C9 C 0.3583(3) 0.5170(3) 0.17174(18) 0.0237(9) Uani 1 1 d . . .
C10 C 0.2526(4) 0.5223(4) 0.07434(19) 0.0276(10) Uani 1 1 d . . .
C11 C 0.7055(4) 0.7298(5) 0.1363(3) 0.0628(16) Uani 1 1 d U . .
H11A H 0.6989 0.7426 0.0965 0.094 Uiso 1 1 calc R . .
H11B H 0.7594 0.6897 0.1392 0.094 Uiso 1 1 calc R . .
H11C H 0.7379 0.8022 0.1648 0.094 Uiso 1 1 calc R . .
C12 C 0.3377(4) 0.6584(3) 0.2954(2) 0.0278(10) Uani 1 1 d . . .
H12A H 0.4101 0.7196 0.3177 0.042 Uiso 1 1 calc R . .
H12B H 0.2664 0.6657 0.3110 0.042 Uiso 1 1 calc R . .
H12C H 0.3339 0.6624 0.2539 0.042 Uiso 1 1 calc R . .
C13 C 0.2833(4) 0.5774(4) 0.02072(19) 0.0312(11) Uani 1 1 d . . .
C14 C 0.3516(4) 0.5401(5) -0.0196(2) 0.0436(14) Uani 1 1 d . . .
H14A H 0.3807 0.4848 -0.0123 0.052 Uiso 1 1 calc R . .
C15 C 0.3766(4) 0.5833(5) -0.0696(2) 0.0482(15) Uani 1 1 d . . .
H15A H 0.4247 0.5593 -0.0956 0.058 Uiso 1 1 calc R . .
C16 C 0.3318(4) 0.6605(5) -0.0814(2) 0.0497(16) Uani 1 1 d . . .
H16A H 0.3487 0.6897 -0.1156 0.060 Uiso 1 1 calc R . .
C17 C 0.2620(5) 0.6959(5) -0.0435(2) 0.0502(16) Uani 1 1 d . . .
H17A H 0.2302 0.7485 -0.0522 0.060 Uiso 1 1 calc R . .
C18 C 0.2378(4) 0.6548(4) 0.0076(2) 0.0375(12) Uani 1 1 d . . .
H18A H 0.1902 0.6800 0.0334 0.045 Uiso 1 1 calc R . .
C19 C 0.1917(4) 0.3944(4) 0.04587(18) 0.0281(10) Uani 1 1 d . . .
C20 C 0.0888(4) 0.3551(4) 0.00536(19) 0.0348(11) Uani 1 1 d . . .
H20A H 0.0550 0.4062 -0.0036 0.042 Uiso 1 1 calc R . .
C21 C 0.0351(5) 0.2426(4) -0.0220(2) 0.0452(13) Uani 1 1 d . . .
H21A H -0.0354 0.2172 -0.0496 0.054 Uiso 1 1 calc R . .
C22 C 0.0825(5) 0.1665(4) -0.00987(19) 0.0451(13) Uani 1 1 d . . .
H22A H 0.0436 0.0886 -0.0274 0.054 Uiso 1 1 calc R . .
C23 C 0.1877(5) 0.2066(5) 0.0284(2) 0.0436(13) Uani 1 1 d . . .
H23A H 0.2233 0.1558 0.0359 0.052 Uiso 1 1 calc R . .
C24 C 0.2418(4) 0.3180(4) 0.05585(19) 0.0324(11) Uani 1 1 d . . .
H24A H 0.3142 0.3434 0.0820 0.039 Uiso 1 1 calc R . .
C25 C 0.1719(4) 0.5708(4) 0.10880(18) 0.0258(10) Uani 1 1 d . . .
C26 C 0.0494(4) 0.5158(4) 0.10806(19) 0.0310(11) Uani 1 1 d . . .
H26A H 0.0117 0.4389 0.0882 0.037 Uiso 1 1 calc R . .
C27 C -0.0200(4) 0.5696(4) 0.1356(2) 0.0363(12) Uani 1 1 d . . .
H27A H -0.1043 0.5302 0.1332 0.044 Uiso 1 1 calc R . .
C28 C 0.0330(4) 0.6804(5) 0.1665(2) 0.0398(12) Uani 1 1 d . . .
H28A H -0.0144 0.7178 0.1849 0.048 Uiso 1 1 calc R . .
C29 C 0.1559(4) 0.7359(4) 0.1701(2) 0.0378(12) Uani 1 1 d . . .
H29A H 0.1937 0.8112 0.1922 0.045 Uiso 1 1 calc R . .
C30 C 0.2240(4) 0.6827(4) 0.1418(2) 0.0331(11) Uani 1 1 d . . .
H30A H 0.3083 0.7225 0.1446 0.040 Uiso 1 1 calc R . .
C31 C 0.0312(4) -0.0615(4) 0.3115(2) 0.0407(13) Uani 1 1 d . . .
H31A H 0.0389 -0.1348 0.3096 0.049 Uiso 1 1 calc R . .
H31B H -0.0508 -0.0762 0.2935 0.049 Uiso 1 1 calc R . .
C32 C 0.0514(4) 0.0005(4) 0.37364(19) 0.0316(11) Uani 1 1 d . . .
H32A H 0.1241 -0.0017 0.3943 0.038 Uiso 1 1 calc R . .
H32B H -0.0180 -0.0361 0.3936 0.038 Uiso 1 1 calc R . .
C33 C 0.1206(4) 0.1926(4) 0.43442(18) 0.0248(9) Uani 1 1 d . . .
H33A H 0.0589 0.1761 0.4614 0.030 Uiso 1 1 calc R . .
H33B H 0.1413 0.2716 0.4312 0.030 Uiso 1 1 calc R . .
C34 C 0.2307(3) 0.1836(3) 0.46207(17) 0.0201(9) Uani 1 1 d . . .
C35 C 0.2356(3) 0.1691(3) 0.51979(17) 0.0207(9) Uani 1 1 d . . .
H35A H 0.1668 0.1596 0.5395 0.025 Uiso 1 1 calc R . .
C36 C 0.3371(3) 0.1681(3) 0.54870(16) 0.0183(8) Uani 1 1 d . . .
C37 C 0.4366(3) 0.1825(3) 0.51922(16) 0.0180(8) Uani 1 1 d . . .
H37A H 0.5083 0.1853 0.5396 0.022 Uiso 1 1 calc R . .
C38 C 0.4362(3) 0.1931(3) 0.46028(17) 0.0174(8) Uani 1 1 d . . .
C39 C 0.3301(3) 0.1942(3) 0.43067(16) 0.0176(8) Uani 1 1 d . . .
C40 C 0.5505(3) 0.2138(3) 0.42989(16) 0.0170(8) Uani 1 1 d . . .
C41 C 0.3397(4) 0.1484(4) 0.61056(18) 0.0272(10) Uani 1 1 d . . .
H41A H 0.2619 0.1393 0.6242 0.041 Uiso 1 1 calc R . .
H41B H 0.4032 0.2130 0.6368 0.041 Uiso 1 1 calc R . .
H41C H 0.3556 0.0802 0.6106 0.041 Uiso 1 1 calc R . .
C42 C -0.0520(4) 0.1262(5) 0.3641(2) 0.0401(13) Uani 1 1 d . . .
H42A H -0.0995 0.1059 0.3960 0.060 Uiso 1 1 calc R . .
H42B H -0.0944 0.0741 0.3269 0.060 Uiso 1 1 calc R . .
H42C H -0.0405 0.2032 0.3615 0.060 Uiso 1 1 calc R . .
C43 C 0.5840(3) 0.3322(3) 0.41578(17) 0.0174(8) Uani 1 1 d . . .
C44 C 0.6122(3) 0.3550(3) 0.36233(17) 0.0211(9) Uani 1 1 d . . .
H44A H 0.6071 0.2954 0.3307 0.025 Uiso 1 1 calc R . .
C45 C 0.6484(3) 0.4649(3) 0.35372(18) 0.0221(9) Uani 1 1 d . . .
H45A H 0.6654 0.4791 0.3161 0.027 Uiso 1 1 calc R . .
C46 C 0.6596(3) 0.5534(3) 0.40012(18) 0.0237(9) Uani 1 1 d . . .
H46A H 0.6877 0.6285 0.3949 0.028 Uiso 1 1 calc R . .
C47 C 0.6294(3) 0.5305(3) 0.45394(18) 0.0214(9) Uani 1 1 d . . .
H47A H 0.6344 0.5897 0.4858 0.026 Uiso 1 1 calc R . .
C48 C 0.5915(3) 0.4205(3) 0.46109(17) 0.0204(9) Uani 1 1 d . . .
H48A H 0.5703 0.4053 0.4981 0.024 Uiso 1 1 calc R . .
C49 C 0.6580(3) 0.2164(3) 0.47081(17) 0.0197(9) Uani 1 1 d . . .
C50 C 0.7641(3) 0.3081(3) 0.48929(18) 0.0253(9) Uani 1 1 d . . .
H50A H 0.7732 0.3766 0.4782 0.030 Uiso 1 1 calc R . .
C51 C 0.8583(4) 0.3029(4) 0.5238(2) 0.0344(11) Uani 1 1 d . . .
H51A H 0.9299 0.3682 0.5367 0.041 Uiso 1 1 calc R . .
C52 C 0.8493(4) 0.2045(4) 0.53973(19) 0.0304(10) Uani 1 1 d . . .
H52A H 0.9139 0.2014 0.5634 0.037 Uiso 1 1 calc R . .
C53 C 0.7452(4) 0.1108(4) 0.52078(18) 0.0267(10) Uani 1 1 d . . .
H53A H 0.7376 0.0425 0.5316 0.032 Uiso 1 1 calc R . .
C54 C 0.6516(4) 0.1153(3) 0.48610(18) 0.0233(9) Uani 1 1 d . . .
H54A H 0.5814 0.0490 0.4723 0.028 Uiso 1 1 calc R . .
C55 C 0.5329(3) 0.1190(3) 0.37523(16) 0.0186(8) Uani 1 1 d . . .
C56 C 0.4235(3) 0.0269(3) 0.35539(17) 0.0199(8) Uani 1 1 d . . .
H56A H 0.3555 0.0231 0.3749 0.024 Uiso 1 1 calc R . .
C57 C 0.4132(4) -0.0583(3) 0.30786(18) 0.0235(9) Uani 1 1 d . . .
H57A H 0.3378 -0.1190 0.2947 0.028 Uiso 1 1 calc R . .
C58 C 0.5114(4) -0.0563(4) 0.27915(18) 0.0263(10) Uani 1 1 d . . .
H58A H 0.5043 -0.1153 0.2467 0.032 Uiso 1 1 calc R . .
C59 C 0.6194(4) 0.0328(4) 0.29856(18) 0.0248(9) Uani 1 1 d . . .
H59A H 0.6874 0.0355 0.2792 0.030 Uiso 1 1 calc R . .
C60 C 0.6302(3) 0.1190(3) 0.34616(17) 0.0217(9) Uani 1 1 d . . .
H60A H 0.7060 0.1793 0.3591 0.026 Uiso 1 1 calc R . .
C61 C 0.0016(4) 0.1430(4) 0.18567(17) 0.0255(10) Uani 1 1 d . . .
C62 C -0.1175(4) 0.0970(4) 0.2098(2) 0.0357(11) Uani 1 1 d . . .
H62A H -0.1119 0.0491 0.2364 0.054 Uiso 1 1 calc R . .
H62B H -0.1817 0.0525 0.1772 0.054 Uiso 1 1 calc R . .
H62C H -0.1356 0.1596 0.2312 0.054 Uiso 1 1 calc R . .
C63 C 0.0248(4) 0.0452(4) 0.1514(2) 0.0371(11) Uani 1 1 d . . .
H63A H 0.1012 0.0731 0.1355 0.056 Uiso 1 1 calc R . .
H63B H -0.0405 0.0032 0.1190 0.056 Uiso 1 1 calc R . .
H63C H 0.0289 -0.0045 0.1773 0.056 Uiso 1 1 calc R . .
C64 C -0.0103(4) 0.2163(4) 0.14359(18) 0.0324(11) Uani 1 1 d . . .
H64A H 0.0655 0.2463 0.1275 0.049 Uiso 1 1 calc R . .
H64B H -0.0289 0.2787 0.1649 0.049 Uiso 1 1 calc R . .
H64C H -0.0750 0.1706 0.1114 0.049 Uiso 1 1 calc R . .
C65 C -0.0483(4) 0.4645(4) 0.29027(19) 0.0307(10) Uani 1 1 d . . .
C66 C -0.1642(4) 0.4019(5) 0.2469(2) 0.0452(13) Uani 1 1 d . . .
H66A H -0.1618 0.4406 0.2148 0.068 Uiso 1 1 calc R . .
H66B H -0.2335 0.4003 0.2674 0.068 Uiso 1 1 calc R . .
H66C H -0.1713 0.3246 0.2310 0.068 Uiso 1 1 calc R . .
C67 C -0.0323(4) 0.5854(4) 0.3142(2) 0.0387(12) Uani 1 1 d . . .
H67A H -0.0301 0.6232 0.2816 0.058 Uiso 1 1 calc R . .
H67B H 0.0432 0.6242 0.3409 0.058 Uiso 1 1 calc R . .
H67C H -0.0996 0.5871 0.3355 0.058 Uiso 1 1 calc R . .
C68 C -0.0521(5) 0.4049(5) 0.3401(2) 0.0454(13) Uani 1 1 d . . .
H68A H 0.0215 0.4455 0.3680 0.068 Uiso 1 1 calc R . .
H68B H -0.0584 0.3279 0.3244 0.068 Uiso 1 1 calc R . .
H68C H -0.1219 0.4028 0.3602 0.068 Uiso 1 1 calc R . .
C69 C 0.3941(4) 0.1613(3) 0.19821(17) 0.0239(9) Uani 1 1 d . . .
C70 C 0.3645(4) 0.2323(4) 0.15948(19) 0.0300(10) Uani 1 1 d . . .
H70A H 0.2775 0.2126 0.1541 0.045 Uiso 1 1 calc R . .
H70B H 0.3917 0.2176 0.1211 0.045 Uiso 1 1 calc R . .
H70C H 0.4053 0.3123 0.1784 0.045 Uiso 1 1 calc R . .
C71 C 0.3337(4) 0.0351(4) 0.1691(2) 0.0355(11) Uani 1 1 d . . .
H71A H 0.2462 0.0125 0.1643 0.053 Uiso 1 1 calc R . .
H71B H 0.3562 -0.0086 0.1939 0.053 Uiso 1 1 calc R . .
H71C H 0.3601 0.0211 0.1305 0.053 Uiso 1 1 calc R . .
C72 C 0.5297(4) 0.1945(4) 0.20525(19) 0.0324(11) Uani 1 1 d . . .
H72A H 0.5515 0.1502 0.2299 0.049 Uiso 1 1 calc R . .
H72B H 0.5693 0.2748 0.2238 0.049 Uiso 1 1 calc R . .
H72C H 0.5555 0.1800 0.1665 0.049 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 O2 2.010(2) . ?
Zr1 N4 2.022(3) . ?
Zr1 N3 2.078(3) . ?
Zr1 O1 2.112(2) . ?
Zr1 N1 2.384(3) . ?
Zr1 Zr2 3.3429(7) . ?
Zr2 O3 1.993(3) . ?
Zr2 N5 2.059(3) . ?
Zr2 N3 2.123(3) . ?
Zr2 O4 2.140(2) . ?
Zr2 O1 2.239(3) . ?
Zr2 N2 2.567(3) . ?
O1 C1 1.442(4) . ?
O2 C9 1.354(4) . ?
O3 C31 1.405(5) . ?
O4 C39 1.318(4) . ?
N1 C12 1.479(5) . ?
N1 C2 1.481(5) . ?
N1 C3 1.484(5) . ?
N2 C33 1.464(5) . ?
N2 C42 1.485(5) . ?
N2 C32 1.489(5) . ?
N3 C61 1.501(5) . ?
N4 C65 1.475(5) . ?
N4 H4A 0.8800 . ?
N5 C69 1.464(5) . ?
N5 H5B 0.8800 . ?
C1 C2 1.500(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.373(6) . ?
C4 C5 1.392(6) . ?
C5 C6 1.404(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.362(6) . ?
C6 C11 1.520(6) . ?
C7 C8 1.397(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.425(5) . ?
C8 C10 1.547(6) . ?
C10 C25 1.531(6) . ?
C10 C19 1.554(6) . ?
C10 C13 1.556(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.389(6) . ?
C13 C14 1.417(7) . ?
C14 C15 1.394(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(6) . ?
C19 C24 1.392(6) . ?
C20 C21 1.379(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(6) . ?
C25 C30 1.410(6) . ?
C26 C27 1.390(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.383(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(7) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.484(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.501(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.399(5) . ?
C34 C39 1.416(6) . ?
C35 C36 1.373(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(5) . ?
C36 C41 1.517(5) . ?
C37 C38 1.411(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.429(5) . ?
C38 C40 1.543(5) . ?
C40 C55 1.550(5) . ?
C40 C43 1.556(5) . ?
C40 C49 1.557(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.370(5) . ?
C43 C48 1.385(6) . ?
C44 C45 1.400(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.384(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.390(5) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.374(5) . ?
C49 C54 1.411(5) . ?
C50 C51 1.389(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.376(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.374(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.381(5) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.387(5) . ?
C55 C56 1.404(5) . ?
C56 C57 1.383(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.387(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.375(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.391(6) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C63 1.504(6) . ?
C61 C62 1.525(6) . ?
C61 C64 1.532(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.513(6) . ?
C65 C67 1.514(7) . ?
C65 C66 1.534(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C72 1.521(6) . ?
C69 C70 1.530(5) . ?
C69 C71 1.539(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

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 N4 100.87(12) . . ?
O2 Zr1 N3 114.10(12) . . ?
N4 Zr1 N3 115.25(13) . . ?
O2 Zr1 O1 135.61(10) . . ?
N4 Zr1 O1 113.85(12) . . ?
N3 Zr1 O1 75.76(11) . . ?
O2 Zr1 N1 78.42(11) . . ?
N4 Zr1 N1 94.52(13) . . ?
N3 Zr1 N1 143.10(11) . . ?
O1 Zr1 N1 72.32(10) . . ?
O2 Zr1 Zr2 123.41(8) . . ?
N4 Zr1 Zr2 133.81(9) . . ?
N3 Zr1 Zr2 37.74(8) . . ?
O1 Zr1 Zr2 41.21(7) . . ?
N1 Zr1 Zr2 105.75(7) . . ?
O3 Zr2 N5 101.24(14) . . ?
O3 Zr2 N3 100.60(12) . . ?
N5 Zr2 N3 100.69(12) . . ?
O3 Zr2 O4 102.64(11) . . ?
N5 Zr2 O4 84.88(11) . . ?
N3 Zr2 O4 154.53(12) . . ?
O3 Zr2 O1 157.30(12) . . ?
N5 Zr2 O1 101.27(12) . . ?
N3 Zr2 O1 72.25(11) . . ?
O4 Zr2 O1 82.30(9) . . ?
O3 Zr2 N2 70.91(12) . . ?
N5 Zr2 N2 155.03(11) . . ?
N3 Zr2 N2 104.04(11) . . ?
O4 Zr2 N2 74.28(10) . . ?
O1 Zr2 N2 89.60(10) . . ?
O3 Zr2 Zr1 137.34(8) . . ?
N5 Zr2 Zr1 92.33(9) . . ?
N3 Zr2 Zr1 36.81(9) . . ?
O4 Zr2 Zr1 118.86(7) . . ?
O1 Zr2 Zr1 38.43(6) . . ?
N2 Zr2 Zr1 109.60(8) . . ?
C1 O1 Zr1 124.0(2) . . ?
C1 O1 Zr2 122.7(2) . . ?
Zr1 O1 Zr2 100.36(11) . . ?
C9 O2 Zr1 140.4(2) . . ?
C31 O3 Zr2 129.1(3) . . ?
C39 O4 Zr2 146.1(2) . . ?
C12 N1 C2 108.5(3) . . ?
C12 N1 C3 111.2(3) . . ?
C2 N1 C3 110.8(3) . . ?
C12 N1 Zr1 115.9(2) . . ?
C2 N1 Zr1 107.4(2) . . ?
C3 N1 Zr1 102.9(2) . . ?
C33 N2 C42 106.3(4) . . ?
C33 N2 C32 112.7(3) . . ?
C42 N2 C32 109.9(3) . . ?
C33 N2 Zr2 112.6(2) . . ?
C42 N2 Zr2 113.6(2) . . ?
C32 N2 Zr2 101.8(2) . . ?
C61 N3 Zr1 120.5(2) . . ?
C61 N3 Zr2 133.8(3) . . ?
Zr1 N3 Zr2 105.46(13) . . ?
C65 N4 Zr1 143.5(3) . . ?
C65 N4 H4A 108.3 . . ?
Zr1 N4 H4A 108.3 . . ?
C69 N5 Zr2 144.2(3) . . ?
C69 N5 H5B 107.9 . . ?
Zr2 N5 H5B 107.9 . . ?
O1 C1 C2 107.2(3) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 C1 110.2(3) . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 113.7(3) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C9 C4 C5 121.4(4) . . ?
C9 C4 C3 120.4(4) . . ?
C5 C4 C3 118.1(4) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C7 C6 C5 117.5(4) . . ?
C7 C6 C11 122.4(4) . . ?
C5 C6 C11 120.1(4) . . ?
C6 C7 C8 124.9(4) . . ?
C6 C7 H7A 117.6 . . ?
C8 C7 H7A 117.6 . . ?
C7 C8 C9 115.9(4) . . ?
C7 C8 C10 123.3(3) . . ?
C9 C8 C10 120.1(3) . . ?
O2 C9 C4 119.1(3) . . ?
O2 C9 C8 120.7(3) . . ?
C4 C9 C8 120.2(4) . . ?
C25 C10 C8 106.5(4) . . ?
C25 C10 C19 114.3(3) . . ?
C8 C10 C19 112.5(3) . . ?
C25 C10 C13 109.1(4) . . ?
C8 C10 C13 111.0(3) . . ?
C19 C10 C13 103.5(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.1(4) . . ?
C18 C13 C10 122.8(4) . . ?
C14 C13 C10 118.9(4) . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C13 C18 C17 120.2(5) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C24 117.9(4) . . ?
C20 C19 C10 119.5(4) . . ?
C24 C19 C10 122.3(4) . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 H22A 120.8 . . ?
C21 C22 H22A 120.8 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24A 119.7 . . ?
C19 C24 H24A 119.7 . . ?
C26 C25 C30 116.5(4) . . ?
C26 C25 C10 125.4(4) . . ?
C30 C25 C10 118.0(4) . . ?
C25 C26 C27 121.9(4) . . ?
C25 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C25 121.8(4) . . ?
C29 C30 H30A 119.1 . . ?
C25 C30 H30A 119.1 . . ?
O3 C31 C32 109.1(4) . . ?
O3 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O3 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 N2 110.1(3) . . ?
C31 C32 H32A 109.6 . . ?
N2 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
N2 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
N2 C33 C34 116.6(4) . . ?
N2 C33 H33A 108.1 . . ?
C34 C33 H33A 108.1 . . ?
N2 C33 H33B 108.1 . . ?
C34 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C39 120.7(4) . . ?
C35 C34 C33 119.2(4) . . ?
C39 C34 C33 120.1(3) . . ?
C36 C35 C34 121.7(4) . . ?
C36 C35 H35A 119.1 . . ?
C34 C35 H35A 119.1 . . ?
C35 C36 C37 118.2(3) . . ?
C35 C36 C41 121.1(4) . . ?
C37 C36 C41 120.6(3) . . ?
C36 C37 C38 122.9(3) . . ?
C36 C37 H37A 118.5 . . ?
C38 C37 H37A 118.5 . . ?
C37 C38 C39 118.3(3) . . ?
C37 C38 C40 121.2(3) . . ?
C39 C38 C40 120.2(3) . . ?
O4 C39 C34 119.4(3) . . ?
O4 C39 C38 122.6(3) . . ?
C34 C39 C38 118.0(3) . . ?
C38 C40 C55 112.3(3) . . ?
C38 C40 C43 105.7(3) . . ?
C55 C40 C43 113.6(3) . . ?
C38 C40 C49 112.2(3) . . ?
C55 C40 C49 104.8(3) . . ?
C43 C40 C49 108.2(3) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 118.4(4) . . ?
C44 C43 C40 123.9(4) . . ?
C48 C43 C40 117.6(3) . . ?
C43 C44 C45 120.9(4) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C47 C46 C45 119.2(4) . . ?
C47 C46 H46A 120.4 . . ?
C45 C46 H46A 120.4 . . ?
C46 C47 C48 119.5(4) . . ?
C46 C47 H47A 120.2 . . ?
C48 C47 H47A 120.2 . . ?
C43 C48 C47 121.8(4) . . ?
C43 C48 H48A 119.1 . . ?
C47 C48 H48A 119.1 . . ?
C50 C49 C54 116.8(4) . . ?
C50 C49 C40 124.6(3) . . ?
C54 C49 C40 118.3(3) . . ?
C49 C50 C51 121.5(4) . . ?
C49 C50 H50A 119.2 . . ?
C51 C50 H50A 119.2 . . ?
C52 C51 C50 120.8(4) . . ?
C52 C51 H51A 119.6 . . ?
C50 C51 H51A 119.6 . . ?
C53 C52 C51 118.9(4) . . ?
C53 C52 H52A 120.6 . . ?
C51 C52 H52A 120.6 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H53A 119.7 . . ?
C54 C53 H53A 119.7 . . ?
C53 C54 C49 121.3(4) . . ?
C53 C54 H54A 119.3 . . ?
C49 C54 H54A 119.3 . . ?
C60 C55 C56 117.2(4) . . ?
C60 C55 C40 119.7(3) . . ?
C56 C55 C40 123.0(3) . . ?
C57 C56 C55 121.1(4) . . ?
C57 C56 H56A 119.5 . . ?
C55 C56 H56A 119.5 . . ?
C56 C57 C58 120.9(4) . . ?
C56 C57 H57A 119.6 . . ?
C58 C57 H57A 119.6 . . ?
C59 C58 C57 118.6(4) . . ?
C59 C58 H58A 120.7 . . ?
C57 C58 H58A 120.7 . . ?
C58 C59 C60 120.8(4) . . ?
C58 C59 H59A 119.6 . . ?
C60 C59 H59A 119.6 . . ?
C55 C60 C59 121.5(4) . . ?
C55 C60 H60A 119.3 . . ?
C59 C60 H60A 119.3 . . ?
N3 C61 C63 111.7(3) . . ?
N3 C61 C62 109.7(3) . . ?
C63 C61 C62 108.2(4) . . ?
N3 C61 C64 110.4(3) . . ?
C63 C61 C64 108.4(4) . . ?
C62 C61 C64 108.4(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N4 C65 C68 107.6(4) . . ?
N4 C65 C67 109.7(4) . . ?
C68 C65 C67 110.1(4) . . ?
N4 C65 C66 109.0(4) . . ?
C68 C65 C66 109.5(4) . . ?
C67 C65 C66 110.9(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C72 110.8(3) . . ?
N5 C69 C70 109.1(3) . . ?
C72 C69 C70 107.6(3) . . ?
N5 C69 C71 109.8(3) . . ?
C72 C69 C71 108.6(4) . . ?
C70 C69 C71 110.8(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

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 Zr2 O3 -91.56(16) . . . . ?
N4 Zr1 Zr2 O3 69.51(19) . . . . ?
N3 Zr1 Zr2 O3 -4.6(2) . . . . ?
O1 Zr1 Zr2 O3 145.34(17) . . . . ?
N1 Zr1 Zr2 O3 -177.90(16) . . . . ?
O2 Zr1 Zr2 N5 17.84(13) . . . . ?
N4 Zr1 Zr2 N5 178.90(16) . . . . ?
N3 Zr1 Zr2 N5 104.80(18) . . . . ?
O1 Zr1 Zr2 N5 -105.27(14) . . . . ?
N1 Zr1 Zr2 N5 -68.51(13) . . . . ?
O2 Zr1 Zr2 N3 -86.96(17) . . . . ?
N4 Zr1 Zr2 N3 74.1(2) . . . . ?
O1 Zr1 Zr2 N3 149.94(18) . . . . ?
N1 Zr1 Zr2 N3 -173.31(17) . . . . ?
O2 Zr1 Zr2 O4 103.28(12) . . . . ?
N4 Zr1 Zr2 O4 -95.65(16) . . . . ?
N3 Zr1 Zr2 O4 -169.76(17) . . . . ?
O1 Zr1 Zr2 O4 -19.83(13) . . . . ?
N1 Zr1 Zr2 O4 16.93(12) . . . . ?
O2 Zr1 Zr2 O1 123.10(14) . . . . ?
N4 Zr1 Zr2 O1 -75.83(17) . . . . ?
N3 Zr1 Zr2 O1 -149.94(18) . . . . ?
N1 Zr1 Zr2 O1 36.76(13) . . . . ?
O2 Zr1 Zr2 N2 -174.32(12) . . . . ?
N4 Zr1 Zr2 N2 -13.25(15) . . . . ?
N3 Zr1 Zr2 N2 -87.36(17) . . . . ?
O1 Zr1 Zr2 N2 62.58(13) . . . . ?
N1 Zr1 Zr2 N2 99.33(12) . . . . ?
O2 Zr1 O1 C1 50.2(3) . . . . ?
N4 Zr1 O1 C1 -88.1(3) . . . . ?
N3 Zr1 O1 C1 160.3(3) . . . . ?
N1 Zr1 O1 C1 -1.0(3) . . . . ?
Zr2 Zr1 O1 C1 141.8(3) . . . . ?
O2 Zr1 O1 Zr2 -91.62(16) . . . . ?
N4 Zr1 O1 Zr2 130.09(12) . . . . ?
N3 Zr1 O1 Zr2 18.44(11) . . . . ?
N1 Zr1 O1 Zr2 -142.80(13) . . . . ?
O3 Zr2 O1 C1 124.5(3) . . . . ?
N5 Zr2 O1 C1 -63.1(3) . . . . ?
N3 Zr2 O1 C1 -160.9(3) . . . . ?
O4 Zr2 O1 C1 20.1(3) . . . . ?
N2 Zr2 O1 C1 94.3(3) . . . . ?
Zr1 Zr2 O1 C1 -142.5(3) . . . . ?
O3 Zr2 O1 Zr1 -93.0(3) . . . . ?
N5 Zr2 O1 Zr1 79.38(12) . . . . ?
N3 Zr2 O1 Zr1 -18.37(11) . . . . ?
O4 Zr2 O1 Zr1 162.56(11) . . . . ?
N2 Zr2 O1 Zr1 -123.26(11) . . . . ?
N4 Zr1 O2 C9 108.8(4) . . . . ?
N3 Zr1 O2 C9 -127.0(4) . . . . ?
O1 Zr1 O2 C9 -32.9(5) . . . . ?
N1 Zr1 O2 C9 16.3(4) . . . . ?
Zr2 Zr1 O2 C9 -85.0(4) . . . . ?
N5 Zr2 O3 C31 157.0(3) . . . . ?
N3 Zr2 O3 C31 -99.7(3) . . . . ?
O4 Zr2 O3 C31 69.8(4) . . . . ?
O1 Zr2 O3 C31 -30.6(5) . . . . ?
N2 Zr2 O3 C31 1.6(3) . . . . ?
Zr1 Zr2 O3 C31 -96.9(3) . . . . ?
O3 Zr2 O4 C39 -56.9(4) . . . . ?
N5 Zr2 O4 C39 -157.3(4) . . . . ?
N3 Zr2 O4 C39 98.5(5) . . . . ?
O1 Zr2 O4 C39 100.6(4) . . . . ?
N2 Zr2 O4 C39 8.8(4) . . . . ?
Zr1 Zr2 O4 C39 112.9(4) . . . . ?
O2 Zr1 N1 C12 68.6(3) . . . . ?
N4 Zr1 N1 C12 -31.6(3) . . . . ?
N3 Zr1 N1 C12 -176.5(3) . . . . ?
O1 Zr1 N1 C12 -145.2(3) . . . . ?
Zr2 Zr1 N1 C12 -169.7(3) . . . . ?
O2 Zr1 N1 C2 -169.9(3) . . . . ?
N4 Zr1 N1 C2 89.9(3) . . . . ?
N3 Zr1 N1 C2 -55.0(3) . . . . ?
O1 Zr1 N1 C2 -23.7(2) . . . . ?
Zr2 Zr1 N1 C2 -48.1(3) . . . . ?
O2 Zr1 N1 C3 -52.9(2) . . . . ?
N4 Zr1 N1 C3 -153.1(2) . . . . ?
N3 Zr1 N1 C3 62.0(3) . . . . ?
O1 Zr1 N1 C3 93.3(2) . . . . ?
Zr2 Zr1 N1 C3 68.8(2) . . . . ?
O3 Zr2 N2 C33 143.7(3) . . . . ?
N5 Zr2 N2 C33 68.5(4) . . . . ?
N3 Zr2 N2 C33 -119.7(3) . . . . ?
O4 Zr2 N2 C33 33.9(2) . . . . ?
O1 Zr2 N2 C33 -48.2(3) . . . . ?
Zr1 Zr2 N2 C33 -81.6(3) . . . . ?
O3 Zr2 N2 C42 -95.3(3) . . . . ?
N5 Zr2 N2 C42 -170.6(3) . . . . ?
N3 Zr2 N2 C42 1.2(3) . . . . ?
O4 Zr2 N2 C42 154.9(3) . . . . ?
O1 Zr2 N2 C42 72.8(3) . . . . ?
Zr1 Zr2 N2 C42 39.3(3) . . . . ?
O3 Zr2 N2 C32 22.8(2) . . . . ?
N5 Zr2 N2 C32 -52.5(4) . . . . ?
N3 Zr2 N2 C32 119.3(2) . . . . ?
O4 Zr2 N2 C32 -87.0(2) . . . . ?
O1 Zr2 N2 C32 -169.1(2) . . . . ?
Zr1 Zr2 N2 C32 157.4(2) . . . . ?
O2 Zr1 N3 C61 -61.1(3) . . . . ?
N4 Zr1 N3 C61 54.9(3) . . . . ?
O1 Zr1 N3 C61 164.9(3) . . . . ?
N1 Zr1 N3 C61 -164.4(3) . . . . ?
Zr2 Zr1 N3 C61 -175.2(4) . . . . ?
O2 Zr1 N3 Zr2 114.05(13) . . . . ?
N4 Zr1 N3 Zr2 -129.88(14) . . . . ?
O1 Zr1 N3 Zr2 -19.91(12) . . . . ?
N1 Zr1 N3 Zr2 10.8(3) . . . . ?
O3 Zr2 N3 C61 -8.9(4) . . . . ?
N5 Zr2 N3 C61 94.8(4) . . . . ?
O4 Zr2 N3 C61 -164.5(3) . . . . ?
O1 Zr2 N3 C61 -166.7(4) . . . . ?
N2 Zr2 N3 C61 -81.7(4) . . . . ?
Zr1 Zr2 N3 C61 174.2(4) . . . . ?
O3 Zr2 N3 Zr1 176.83(14) . . . . ?
N5 Zr2 N3 Zr1 -79.45(16) . . . . ?
O4 Zr2 N3 Zr1 21.2(3) . . . . ?
O1 Zr2 N3 Zr1 19.08(12) . . . . ?
N2 Zr2 N3 Zr1 104.06(14) . . . . ?
O2 Zr1 N4 C65 170.9(5) . . . . ?
N3 Zr1 N4 C65 47.5(5) . . . . ?
O1 Zr1 N4 C65 -37.4(5) . . . . ?
N1 Zr1 N4 C65 -110.1(5) . . . . ?
Zr2 Zr1 N4 C65 6.9(5) . . . . ?
O3 Zr2 N5 C69 63.9(5) . . . . ?
N3 Zr2 N5 C69 -39.3(5) . . . . ?
O4 Zr2 N5 C69 165.8(5) . . . . ?
O1 Zr2 N5 C69 -113.1(5) . . . . ?
N2 Zr2 N5 C69 132.6(4) . . . . ?
Zr1 Zr2 N5 C69 -75.4(5) . . . . ?
Zr1 O1 C1 C2 25.1(4) . . . . ?
Zr2 O1 C1 C2 158.8(2) . . . . ?
C12 N1 C2 C1 170.7(3) . . . . ?
C3 N1 C2 C1 -66.9(4) . . . . ?
Zr1 N1 C2 C1 44.7(4) . . . . ?
O1 C1 C2 N1 -45.5(4) . . . . ?
C12 N1 C3 C4 -47.3(4) . . . . ?
C2 N1 C3 C4 -168.1(3) . . . . ?
Zr1 N1 C3 C4 77.4(3) . . . . ?
N1 C3 C4 C9 -47.0(6) . . . . ?
N1 C3 C4 C5 129.0(4) . . . . ?
C9 C4 C5 C6 -1.5(8) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
C4 C5 C6 C7 6.2(8) . . . . ?
C4 C5 C6 C11 -174.8(5) . . . . ?
C5 C6 C7 C8 -7.3(9) . . . . ?
C11 C6 C7 C8 173.7(6) . . . . ?
C6 C7 C8 C9 3.3(8) . . . . ?
C6 C7 C8 C10 174.0(5) . . . . ?
Zr1 O2 C9 C4 12.5(7) . . . . ?
Zr1 O2 C9 C8 -166.8(3) . . . . ?
C5 C4 C9 O2 178.2(4) . . . . ?
C3 C4 C9 O2 -5.9(6) . . . . ?
C5 C4 C9 C8 -2.6(7) . . . . ?
C3 C4 C9 C8 173.3(4) . . . . ?
C7 C8 C9 O2 -179.0(4) . . . . ?
C10 C8 C9 O2 10.0(7) . . . . ?
C7 C8 C9 C4 1.8(7) . . . . ?
C10 C8 C9 C4 -169.2(4) . . . . ?
C7 C8 C10 C25 -114.1(5) . . . . ?
C9 C8 C10 C25 56.2(5) . . . . ?
C7 C8 C10 C19 119.9(5) . . . . ?
C9 C8 C10 C19 -69.8(5) . . . . ?
C7 C8 C10 C13 4.5(7) . . . . ?
C9 C8 C10 C13 174.8(4) . . . . ?
C25 C10 C13 C18 -2.1(6) . . . . ?
C8 C10 C13 C18 -119.1(5) . . . . ?
C19 C10 C13 C18 120.0(5) . . . . ?
C25 C10 C13 C14 -176.3(4) . . . . ?
C8 C10 C13 C14 66.7(5) . . . . ?
C19 C10 C13 C14 -54.2(5) . . . . ?
C18 C13 C14 C15 2.7(7) . . . . ?
C10 C13 C14 C15 177.1(4) . . . . ?
C13 C14 C15 C16 -2.1(8) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C14 C13 C18 C17 -1.5(7) . . . . ?
C10 C13 C18 C17 -175.6(4) . . . . ?
C16 C17 C18 C13 -0.3(7) . . . . ?
C25 C10 C19 C20 59.7(5) . . . . ?
C8 C10 C19 C20 -178.7(4) . . . . ?
C13 C10 C19 C20 -58.9(5) . . . . ?
C25 C10 C19 C24 -125.5(4) . . . . ?
C8 C10 C19 C24 -4.0(5) . . . . ?
C13 C10 C19 C24 115.9(4) . . . . ?
C24 C19 C20 C21 2.9(6) . . . . ?
C10 C19 C20 C21 177.9(4) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 C23 -2.7(7) . . . . ?
C21 C22 C23 C24 2.7(7) . . . . ?
C22 C23 C24 C19 0.1(7) . . . . ?
C20 C19 C24 C23 -2.9(6) . . . . ?
C10 C19 C24 C23 -177.7(4) . . . . ?
C8 C10 C25 C26 -135.8(4) . . . . ?
C19 C10 C25 C26 -10.9(5) . . . . ?
C13 C10 C25 C26 104.4(4) . . . . ?
C8 C10 C25 C30 47.8(4) . . . . ?
C19 C10 C25 C30 172.6(3) . . . . ?
C13 C10 C25 C30 -72.1(4) . . . . ?
C30 C25 C26 C27 3.5(6) . . . . ?
C10 C25 C26 C27 -173.0(4) . . . . ?
C25 C26 C27 C28 -2.0(6) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C27 C28 C29 C30 2.0(7) . . . . ?
C28 C29 C30 C25 -0.4(7) . . . . ?
C26 C25 C30 C29 -2.3(6) . . . . ?
C10 C25 C30 C29 174.5(4) . . . . ?
Zr2 O3 C31 C32 -26.6(5) . . . . ?
O3 C31 C32 N2 47.1(5) . . . . ?
C33 N2 C32 C31 -163.5(4) . . . . ?
C42 N2 C32 C31 78.1(4) . . . . ?
Zr2 N2 C32 C31 -42.6(4) . . . . ?
C42 N2 C33 C34 168.6(3) . . . . ?
C32 N2 C33 C34 48.1(4) . . . . ?
Zr2 N2 C33 C34 -66.3(4) . . . . ?
N2 C33 C34 C35 -129.7(4) . . . . ?
N2 C33 C34 C39 52.9(5) . . . . ?
C39 C34 C35 C36 2.1(6) . . . . ?
C33 C34 C35 C36 -175.4(4) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C34 C35 C36 C41 -177.9(4) . . . . ?
C35 C36 C37 C38 -2.8(6) . . . . ?
C41 C36 C37 C38 175.4(4) . . . . ?
C36 C37 C38 C39 2.9(6) . . . . ?
C36 C37 C38 C40 177.5(4) . . . . ?
Zr2 O4 C39 C34 -24.8(6) . . . . ?
Zr2 O4 C39 C38 154.7(3) . . . . ?
C35 C34 C39 O4 177.6(3) . . . . ?
C33 C34 C39 O4 -4.9(6) . . . . ?
C35 C34 C39 C38 -1.9(6) . . . . ?
C33 C34 C39 C38 175.6(4) . . . . ?
C37 C38 C39 O4 180.0(3) . . . . ?
C40 C38 C39 O4 5.3(6) . . . . ?
C37 C38 C39 C34 -0.5(5) . . . . ?
C40 C38 C39 C34 -175.1(3) . . . . ?
C37 C38 C40 C55 119.9(4) . . . . ?
C39 C38 C40 C55 -65.6(4) . . . . ?
C37 C38 C40 C43 -115.6(4) . . . . ?
C39 C38 C40 C43 58.9(4) . . . . ?
C37 C38 C40 C49 2.1(5) . . . . ?
C39 C38 C40 C49 176.6(3) . . . . ?
C38 C40 C43 C44 -132.5(4) . . . . ?
C55 C40 C43 C44 -8.8(5) . . . . ?
C49 C40 C43 C44 107.2(4) . . . . ?
C38 C40 C43 C48 51.0(4) . . . . ?
C55 C40 C43 C48 174.7(3) . . . . ?
C49 C40 C43 C48 -69.3(4) . . . . ?
C48 C43 C44 C45 0.3(6) . . . . ?
C40 C43 C44 C45 -176.1(3) . . . . ?
C43 C44 C45 C46 1.9(6) . . . . ?
C44 C45 C46 C47 -2.9(6) . . . . ?
C45 C46 C47 C48 1.7(6) . . . . ?
C44 C43 C48 C47 -1.5(6) . . . . ?
C40 C43 C48 C47 175.2(3) . . . . ?
C46 C47 C48 C43 0.5(6) . . . . ?
C38 C40 C49 C50 -117.7(4) . . . . ?
C55 C40 C49 C50 120.1(4) . . . . ?
C43 C40 C49 C50 -1.4(5) . . . . ?
C38 C40 C49 C54 68.3(5) . . . . ?
C55 C40 C49 C54 -53.9(4) . . . . ?
C43 C40 C49 C54 -175.5(4) . . . . ?
C54 C49 C50 C51 -3.1(6) . . . . ?
C40 C49 C50 C51 -177.2(4) . . . . ?
C49 C50 C51 C52 1.4(7) . . . . ?
C50 C51 C52 C53 0.1(7) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C53 C54 C49 -2.2(6) . . . . ?
C50 C49 C54 C53 3.5(6) . . . . ?
C40 C49 C54 C53 178.1(4) . . . . ?
C38 C40 C55 C60 -173.8(3) . . . . ?
C43 C40 C55 C60 66.2(4) . . . . ?
C49 C40 C55 C60 -51.7(4) . . . . ?
C38 C40 C55 C56 1.7(5) . . . . ?
C43 C40 C55 C56 -118.3(4) . . . . ?
C49 C40 C55 C56 123.8(4) . . . . ?
C60 C55 C56 C57 -1.7(5) . . . . ?
C40 C55 C56 C57 -177.3(3) . . . . ?
C55 C56 C57 C58 1.3(6) . . . . ?
C56 C57 C58 C59 -0.6(6) . . . . ?
C57 C58 C59 C60 0.3(6) . . . . ?
C56 C55 C60 C59 1.4(5) . . . . ?
C40 C55 C60 C59 177.1(3) . . . . ?
C58 C59 C60 C55 -0.7(6) . . . . ?
Zr1 N3 C61 C63 133.6(3) . . . . ?
Zr2 N3 C61 C63 -40.0(5) . . . . ?
Zr1 N3 C61 C62 -106.4(3) . . . . ?
Zr2 N3 C61 C62 80.0(5) . . . . ?
Zr1 N3 C61 C64 12.9(5) . . . . ?
Zr2 N3 C61 C64 -160.7(3) . . . . ?
Zr1 N4 C65 C68 15.6(7) . . . . ?
Zr1 N4 C65 C67 135.3(4) . . . . ?
Zr1 N4 C65 C66 -103.1(5) . . . . ?
Zr2 N5 C69 C72 -177.6(4) . . . . ?
Zr2 N5 C69 C70 64.1(6) . . . . ?
Zr2 N5 C69 C71 -57.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.106


#===END
