# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ax1103
_database_code_depnum_ccdc_archive 'CCDC 1940866'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H51 N Si2 Zr'
_chemical_formula_weight         609.15

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   30.5599(5)
_cell_length_b                   11.0773(2)
_cell_length_c                   21.3300(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.4728(6)
_cell_angle_gamma                90
_cell_volume                     6959.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.76

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            43491
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7587
_reflns_number_gt                6811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+4.2985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7587
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14624(5) 0.51775(12) 0.14949(6) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.13776(4) 0.47660(12) 0.09016(6) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.22029(6) 0.55970(17) 0.27102(8) 0.0375(4) Uani 1 1 d . . . . .
H3A H 0.2427 0.5370 0.2478 0.056 Uiso 1 1 calc R U . . .
H3B H 0.2319 0.5389 0.3171 0.056 Uiso 1 1 calc R U . . .
H3C H 0.2147 0.6468 0.2667 0.056 Uiso 1 1 calc R U . . .
C4 C 0.17915(8) 0.31252(15) 0.25041(9) 0.0463(5) Uani 1 1 d . . . . .
H4A H 0.1521 0.2648 0.2300 0.069 Uiso 1 1 calc R U . . .
H4B H 0.1882 0.2969 0.2973 0.069 Uiso 1 1 calc R U . . .
H4C H 0.2039 0.2898 0.2316 0.069 Uiso 1 1 calc R U . . .
C5 C 0.12188(6) 0.51602(16) 0.27836(8) 0.0354(4) Uani 1 1 d . . . . .
H5A H 0.1128 0.6006 0.2696 0.053 Uiso 1 1 calc R U . . .
H5B H 0.1343 0.5043 0.3253 0.053 Uiso 1 1 calc R U . . .
H5C H 0.0953 0.4638 0.2625 0.053 Uiso 1 1 calc R U . . .
C6 C 0.11606(6) 0.33299(17) -0.03861(8) 0.0406(4) Uani 1 1 d . . . . .
H6A H 0.0923 0.3930 -0.0554 0.061 Uiso 1 1 calc R U . . .
H6B H 0.1058 0.2537 -0.0572 0.061 Uiso 1 1 calc R U . . .
H6C H 0.1437 0.3562 -0.0507 0.061 Uiso 1 1 calc R U . . .
C7 C 0.17767(7) 0.22034(16) 0.08098(10) 0.0484(5) Uani 1 1 d . . . . .
H7A H 0.2056 0.2609 0.0784 0.073 Uiso 1 1 calc R U . . .
H7B H 0.1729 0.1480 0.0535 0.073 Uiso 1 1 calc R U . . .
H7C H 0.1803 0.1971 0.1262 0.073 Uiso 1 1 calc R U . . .
C8 C 0.07734(7) 0.25791(17) 0.07208(11) 0.0486(5) Uani 1 1 d . . . . .
H8A H 0.0833 0.2491 0.1193 0.073 Uiso 1 1 calc R U . . .
H8B H 0.0709 0.1785 0.0514 0.073 Uiso 1 1 calc R U . . .
H8C H 0.0511 0.3109 0.0559 0.073 Uiso 1 1 calc R U . . .
C9 C 0.12960(4) 0.76680(12) 0.17704(6) 0.0203(3) Uani 1 1 d . . . . .
C10 C 0.13795(5) 0.89032(14) 0.28408(7) 0.0272(3) Uani 1 1 d . . . . .
C11 C 0.17738(6) 0.83998(16) 0.33742(8) 0.0382(4) Uani 1 1 d . . . . .
H11A H 0.1712 0.7555 0.3458 0.057 Uiso 1 1 calc R U . . .
H11B H 0.1809 0.8873 0.3773 0.057 Uiso 1 1 calc R U . . .
H11C H 0.2054 0.8448 0.3234 0.057 Uiso 1 1 calc R U . . .
C12 C 0.09367(6) 0.88074(17) 0.30378(8) 0.0367(4) Uani 1 1 d . . . . .
H12A H 0.0686 0.9108 0.2684 0.055 Uiso 1 1 calc R U . . .
H12B H 0.0959 0.9291 0.3430 0.055 Uiso 1 1 calc R U . . .
H12C H 0.0881 0.7961 0.3127 0.055 Uiso 1 1 calc R U . . .
C13 C 0.14686(7) 1.01945(15) 0.26736(9) 0.0420(4) Uani 1 1 d . . . . .
H13A H 0.1748 1.0227 0.2532 0.063 Uiso 1 1 calc R U . . .
H13B H 0.1502 1.0706 0.3058 0.063 Uiso 1 1 calc R U . . .
H13C H 0.1213 1.0485 0.2323 0.063 Uiso 1 1 calc R U . . .
C14 C 0.06514(5) 0.68020(14) -0.02514(7) 0.0267(3) Uani 1 1 d . . . . .
H14 H 0.0745 0.6609 -0.0630 0.032 Uiso 1 1 calc R U . . .
C15 C 0.04992(4) 0.59692(14) 0.01447(7) 0.0250(3) Uani 1 1 d . . . . .
H15 H 0.0469 0.5123 0.0076 0.030 Uiso 1 1 calc R U . . .
C16 C 0.04005(4) 0.66135(13) 0.06612(7) 0.0235(3) Uani 1 1 d . . . . .
C17 C 0.01892(5) 0.61498(14) 0.11733(7) 0.0286(3) Uani 1 1 d . . . . .
H17A H 0.0378 0.5487 0.1416 0.034 Uiso 1 1 calc R U . . .
H17B H -0.0116 0.5820 0.0963 0.034 Uiso 1 1 calc R U . . .
C18 C 0.01468(5) 0.71519(16) 0.16470(8) 0.0327(3) Uani 1 1 d . . . . .
H18A H -0.0078 0.6906 0.1881 0.039 Uiso 1 1 calc R U . . .
H18B H 0.0443 0.7257 0.1973 0.039 Uiso 1 1 calc R U . . .
C19 C 0.00020(5) 0.83529(15) 0.13086(8) 0.0350(4) Uani 1 1 d . . . . .
H19A H -0.0041 0.8949 0.1633 0.042 Uiso 1 1 calc R U . . .
H19B H -0.0293 0.8248 0.0981 0.042 Uiso 1 1 calc R U . . .
C20 C 0.03492(5) 0.88425(14) 0.09743(8) 0.0292(3) Uani 1 1 d . . . . .
H20A H 0.0217 0.9532 0.0692 0.035 Uiso 1 1 calc R U . . .
H20B H 0.0621 0.9133 0.1306 0.035 Uiso 1 1 calc R U . . .
C21 C 0.04827(4) 0.78589(13) 0.05710(7) 0.0238(3) Uani 1 1 d . . . . .
C22 C 0.06412(5) 0.79771(14) 0.00111(7) 0.0265(3) Uani 1 1 d . . . . .
C23 C 0.08070(5) 0.91202(15) -0.02323(8) 0.0340(3) Uani 1 1 d . . . . .
H23A H 0.0847 0.9755 0.0105 0.041 Uiso 1 1 calc R U . . .
H23B H 0.0578 0.9407 -0.0625 0.041 Uiso 1 1 calc R U . . .
C24 C 0.12614(5) 0.88984(15) -0.03969(7) 0.0323(3) Uani 1 1 d . . . . .
H24A H 0.1206 0.8426 -0.0805 0.039 Uiso 1 1 calc R U . . .
H24B H 0.1395 0.9683 -0.0469 0.039 Uiso 1 1 calc R U . . .
C25 C 0.15915(5) 0.82281(12) 0.01395(7) 0.0241(3) Uani 1 1 d . . . . .
C26 C 0.18078(5) 0.71101(13) 0.00808(6) 0.0221(3) Uani 1 1 d . . . . .
C27 C 0.17938(5) 0.63922(15) -0.05248(7) 0.0286(3) Uani 1 1 d . . . . .
H27A H 0.1783 0.6950 -0.0891 0.034 Uiso 1 1 calc R U . . .
H27B H 0.1516 0.5888 -0.0639 0.034 Uiso 1 1 calc R U . . .
C28 C 0.22091(6) 0.55910(17) -0.04172(8) 0.0394(4) Uani 1 1 d . . . . .
H28A H 0.2162 0.5003 -0.0778 0.047 Uiso 1 1 calc R U . . .
H28B H 0.2475 0.6095 -0.0426 0.047 Uiso 1 1 calc R U . . .
C29 C 0.23089(6) 0.49150(16) 0.02190(8) 0.0378(4) Uani 1 1 d . . . . .
H29A H 0.2573 0.4377 0.0250 0.045 Uiso 1 1 calc R U . . .
H29B H 0.2045 0.4402 0.0224 0.045 Uiso 1 1 calc R U . . .
C30 C 0.24107(5) 0.57458(14) 0.08108(7) 0.0274(3) Uani 1 1 d . . . . .
H30A H 0.2379 0.5288 0.1195 0.033 Uiso 1 1 calc R U . . .
H30B H 0.2728 0.6037 0.0903 0.033 Uiso 1 1 calc R U . . .
C31 C 0.20945(4) 0.68024(12) 0.06972(7) 0.0214(3) Uani 1 1 d . . . . .
C32 C 0.20463(4) 0.76952(13) 0.11428(7) 0.0223(3) Uani 1 1 d . . . . .
H32 H 0.2194 0.7703 0.1595 0.027 Uiso 1 1 calc R U . . .
C33 C 0.17384(5) 0.85845(13) 0.07982(7) 0.0242(3) Uani 1 1 d . . . . .
H33 H 0.1648 0.9294 0.0980 0.029 Uiso 1 1 calc R U . . .
N1 N 0.13329(4) 0.81774(10) 0.22554(6) 0.0236(2) Uani 1 1 d . . . . .
Si1 Si 0.16616(2) 0.47665(4) 0.23563(2) 0.02519(9) Uani 1 1 d . . . . .
Si2 Si 0.12840(2) 0.32539(4) 0.05214(2) 0.02779(10) Uani 1 1 d . . . . .
Zr1 Zr 0.12602(2) 0.67770(2) 0.07944(2) 0.01616(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3044(19) . ?
C1 Si1 1.8323(14) . ?
C1 Zr1 2.2937(13) . ?
C2 Si2 1.8497(14) . ?
C2 Zr1 2.2583(14) . ?
C3 Si1 1.8671(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.8696(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.8735(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.8728(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.8723(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.8785(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.1572(18) . ?
C9 Zr1 2.2799(13) . ?
C10 N1 1.4598(17) . ?
C10 C13 1.516(2) . ?
C10 C12 1.524(2) . ?
C10 C11 1.525(2) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.411(2) . ?
C14 C22 1.421(2) . ?
C14 Zr1 2.4948(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(2) . ?
C15 Zr1 2.5319(13) . ?
C15 H15 0.9500 . ?
C16 C21 1.425(2) . ?
C16 C17 1.500(2) . ?
C16 Zr1 2.5726(13) . ?
C17 C18 1.530(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.510(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.410(2) . ?
C21 Zr1 2.5893(13) . ?
C22 C23 1.507(2) . ?
C22 Zr1 2.5399(13) . ?
C23 C24 1.540(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.504(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C33 1.412(2) . ?
C25 C26 1.425(2) . ?
C25 Zr1 2.5128(13) . ?
C26 C31 1.4134(19) . ?
C26 C27 1.5079(19) . ?
C26 Zr1 2.5713(13) . ?
C27 C28 1.515(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.508(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.526(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.496(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.4061(19) . ?
C31 Zr1 2.6126(13) . ?
C32 C33 1.424(2) . ?
C32 Zr1 2.5309(13) . ?
C32 H32 0.9500 . ?
C33 Zr1 2.4775(14) . ?
C33 H33 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
C2 C1 Si1 144.38(11) . . ?
C2 C1 Zr1 71.86(8) . . ?
Si1 C1 Zr1 143.60(7) . . ?
C1 C2 Si2 135.18(11) . . ?
C1 C2 Zr1 74.84(8) . . ?
Si2 C2 Zr1 147.90(7) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 Zr1 175.45(11) . . ?
N1 C10 C13 107.52(12) . . ?
N1 C10 C12 107.84(11) . . ?
C13 C10 C12 111.03(14) . . ?
N1 C10 C11 108.31(13) . . ?
C13 C10 C11 111.39(14) . . ?
C12 C10 C11 110.59(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C22 108.53(13) . . ?
C15 C14 Zr1 75.15(8) . . ?
C22 C14 Zr1 75.36(8) . . ?
C15 C14 H14 125.7 . . ?
C22 C14 H14 125.7 . . ?
Zr1 C14 H14 115.8 . . ?
C14 C15 C16 108.06(13) . . ?
C14 C15 Zr1 72.26(8) . . ?
C16 C15 Zr1 75.55(8) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Zr1 C15 H15 118.2 . . ?
C15 C16 C21 107.59(13) . . ?
C15 C16 C17 128.20(13) . . ?
C21 C16 C17 123.77(13) . . ?
C15 C16 Zr1 72.37(8) . . ?
C21 C16 Zr1 74.63(8) . . ?
C17 C16 Zr1 124.68(9) . . ?
C16 C17 C18 111.17(13) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 112.72(13) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 112.44(13) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 109.67(13) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C16 108.50(13) . . ?
C22 C21 C20 128.45(14) . . ?
C16 C21 C20 122.51(13) . . ?
C22 C21 Zr1 72.12(8) . . ?
C16 C21 Zr1 73.34(8) . . ?
C20 C21 Zr1 127.10(9) . . ?
C21 C22 C14 107.30(13) . . ?
C21 C22 C23 126.38(14) . . ?
C14 C22 C23 126.12(14) . . ?
C21 C22 Zr1 75.99(8) . . ?
C14 C22 Zr1 71.87(8) . . ?
C23 C22 Zr1 113.99(9) . . ?
C22 C23 C24 110.55(12) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 111.58(12) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C33 C25 C26 107.37(12) . . ?
C33 C25 C24 126.12(13) . . ?
C26 C25 C24 126.50(13) . . ?
C33 C25 Zr1 72.19(8) . . ?
C26 C25 Zr1 75.99(8) . . ?
C24 C25 Zr1 116.79(10) . . ?
C31 C26 C25 108.34(12) . . ?
C31 C26 C27 122.59(13) . . ?
C25 C26 C27 128.75(13) . . ?
C31 C26 Zr1 75.79(8) . . ?
C25 C26 Zr1 71.48(7) . . ?
C27 C26 Zr1 123.87(9) . . ?
C26 C27 C28 110.36(12) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 112.79(13) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 113.12(14) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 110.96(12) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C26 107.97(12) . . ?
C32 C31 C30 128.34(13) . . ?
C26 C31 C30 123.55(13) . . ?
C32 C31 Zr1 70.96(7) . . ?
C26 C31 Zr1 72.57(8) . . ?
C30 C31 Zr1 125.50(9) . . ?
C31 C32 C33 108.16(12) . . ?
C31 C32 Zr1 77.36(8) . . ?
C33 C32 Zr1 71.43(8) . . ?
C31 C32 H32 125.9 . . ?
C33 C32 H32 125.9 . . ?
Zr1 C32 H32 117.2 . . ?
C25 C33 C32 108.12(12) . . ?
C25 C33 Zr1 74.94(8) . . ?
C32 C33 Zr1 75.56(8) . . ?
C25 C33 H33 125.9 . . ?
C32 C33 H33 125.9 . . ?
Zr1 C33 H33 115.7 . . ?
C9 N1 C10 175.75(14) . . ?
C1 Si1 C3 107.73(7) . . ?
C1 Si1 C4 114.17(8) . . ?
C3 Si1 C4 106.60(9) . . ?
C1 Si1 C5 109.88(7) . . ?
C3 Si1 C5 111.45(8) . . ?
C4 Si1 C5 107.02(9) . . ?
C2 Si2 C7 113.71(8) . . ?
C2 Si2 C6 112.17(7) . . ?
C7 Si2 C6 106.86(9) . . ?
C2 Si2 C8 107.56(7) . . ?
C7 Si2 C8 108.80(10) . . ?
C6 Si2 C8 107.55(9) . . ?
C2 Zr1 C9 111.53(5) . . ?
C2 Zr1 C1 33.29(5) . . ?
C9 Zr1 C1 78.50(5) . . ?
C2 Zr1 C33 135.99(5) . . ?
C9 Zr1 C33 76.27(5) . . ?
C1 Zr1 C33 124.47(5) . . ?
C2 Zr1 C14 99.32(5) . . ?
C9 Zr1 C14 130.86(5) . . ?
C1 Zr1 C14 126.73(5) . . ?
C33 Zr1 C14 107.01(5) . . ?
C2 Zr1 C25 127.64(5) . . ?
C9 Zr1 C25 107.60(5) . . ?
C1 Zr1 C25 141.06(5) . . ?
C33 Zr1 C25 32.87(5) . . ?
C14 Zr1 C25 79.10(5) . . ?
C2 Zr1 C32 104.71(5) . . ?
C9 Zr1 C32 75.37(4) . . ?
C1 Zr1 C32 92.84(5) . . ?
C33 Zr1 C32 33.01(5) . . ?
C14 Zr1 C32 132.93(5) . . ?
C25 Zr1 C32 54.16(5) . . ?
C2 Zr1 C15 78.74(5) . . ?
C9 Zr1 C15 117.78(5) . . ?
C1 Zr1 C15 97.59(5) . . ?
C33 Zr1 C15 137.93(5) . . ?
C14 Zr1 C15 32.60(5) . . ?
C25 Zr1 C15 111.68(5) . . ?
C32 Zr1 C15 164.60(5) . . ?
C2 Zr1 C22 130.79(5) . . ?
C9 Zr1 C22 102.71(5) . . ?
C1 Zr1 C22 148.96(5) . . ?
C33 Zr1 C22 85.09(5) . . ?
C14 Zr1 C22 32.76(5) . . ?
C25 Zr1 C22 68.86(5) . . ?
C32 Zr1 C22 117.70(5) . . ?
C15 Zr1 C22 53.90(5) . . ?
C2 Zr1 C26 95.20(5) . . ?
C9 Zr1 C26 126.73(5) . . ?
C1 Zr1 C26 113.06(5) . . ?
C33 Zr1 C26 53.81(5) . . ?
C14 Zr1 C26 85.24(5) . . ?
C25 Zr1 C26 32.53(4) . . ?
C32 Zr1 C26 53.09(4) . . ?
C15 Zr1 C26 112.00(4) . . ?
C22 Zr1 C26 91.35(5) . . ?
C2 Zr1 C16 94.11(5) . . ?
C9 Zr1 C16 85.99(4) . . ?
C1 Zr1 C16 96.16(5) . . ?
C33 Zr1 C16 129.90(5) . . ?
C14 Zr1 C16 53.56(5) . . ?
C25 Zr1 C16 122.33(5) . . ?
C32 Zr1 C16 157.25(5) . . ?
C15 Zr1 C16 32.09(4) . . ?
C22 Zr1 C16 53.47(5) . . ?
C26 Zr1 C16 138.72(4) . . ?
C2 Zr1 C21 126.04(5) . . ?
C9 Zr1 C21 77.63(4) . . ?
C1 Zr1 C21 123.50(5) . . ?
C33 Zr1 C21 97.94(5) . . ?
C14 Zr1 C21 53.24(5) . . ?
C25 Zr1 C21 95.03(5) . . ?
C32 Zr1 C21 128.36(5) . . ?
C15 Zr1 C21 53.06(5) . . ?
C22 Zr1 C21 31.88(5) . . ?
C26 Zr1 C21 122.33(5) . . ?
C16 Zr1 C21 32.04(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
Si1 C1 C2 Si2 17.8(3) . . . . ?
Zr1 C1 C2 Si2 -166.52(14) . . . . ?
Si1 C1 C2 Zr1 -175.66(18) . . . . ?
C22 C14 C15 C16 -0.95(15) . . . . ?
Zr1 C14 C15 C16 67.67(9) . . . . ?
C22 C14 C15 Zr1 -68.62(10) . . . . ?
C14 C15 C16 C21 1.41(15) . . . . ?
Zr1 C15 C16 C21 66.89(9) . . . . ?
C14 C15 C16 C17 173.88(13) . . . . ?
Zr1 C15 C16 C17 -120.64(14) . . . . ?
C14 C15 C16 Zr1 -65.48(9) . . . . ?
C15 C16 C17 C18 179.44(14) . . . . ?
C21 C16 C17 C18 -9.19(19) . . . . ?
Zr1 C16 C17 C18 85.10(14) . . . . ?
C16 C17 C18 C19 40.18(17) . . . . ?
C17 C18 C19 C20 -62.78(17) . . . . ?
C18 C19 C20 C21 48.43(17) . . . . ?
C15 C16 C21 C22 -1.35(15) . . . . ?
C17 C16 C21 C22 -174.24(12) . . . . ?
Zr1 C16 C21 C22 64.02(10) . . . . ?
C15 C16 C21 C20 170.86(12) . . . . ?
C17 C16 C21 C20 -2.0(2) . . . . ?
Zr1 C16 C21 C20 -123.77(13) . . . . ?
C15 C16 C21 Zr1 -65.37(9) . . . . ?
C17 C16 C21 Zr1 121.74(13) . . . . ?
C19 C20 C21 C22 153.13(14) . . . . ?
C19 C20 C21 C16 -17.42(19) . . . . ?
C19 C20 C21 Zr1 -110.61(13) . . . . ?
C16 C21 C22 C14 0.76(15) . . . . ?
C20 C21 C22 C14 -170.84(13) . . . . ?
Zr1 C21 C22 C14 65.57(9) . . . . ?
C16 C21 C22 C23 -174.48(13) . . . . ?
C20 C21 C22 C23 13.9(2) . . . . ?
Zr1 C21 C22 C23 -109.67(14) . . . . ?
C16 C21 C22 Zr1 -64.81(9) . . . . ?
C20 C21 C22 Zr1 123.59(14) . . . . ?
C15 C14 C22 C21 0.11(15) . . . . ?
Zr1 C14 C22 C21 -68.36(10) . . . . ?
C15 C14 C22 C23 175.37(13) . . . . ?
Zr1 C14 C22 C23 106.90(14) . . . . ?
C15 C14 C22 Zr1 68.47(10) . . . . ?
C21 C22 C23 C24 132.02(15) . . . . ?
C14 C22 C23 C24 -42.4(2) . . . . ?
Zr1 C22 C23 C24 42.08(16) . . . . ?
C22 C23 C24 C25 -47.60(18) . . . . ?
C23 C24 C25 C33 -55.9(2) . . . . ?
C23 C24 C25 C26 123.03(16) . . . . ?
C23 C24 C25 Zr1 30.94(17) . . . . ?
C33 C25 C26 C31 -1.53(15) . . . . ?
C24 C25 C26 C31 179.40(13) . . . . ?
Zr1 C25 C26 C31 -67.43(10) . . . . ?
C33 C25 C26 C27 -175.11(13) . . . . ?
C24 C25 C26 C27 5.8(2) . . . . ?
Zr1 C25 C26 C27 118.99(14) . . . . ?
C33 C25 C26 Zr1 65.90(9) . . . . ?
C24 C25 C26 Zr1 -113.17(14) . . . . ?
C31 C26 C27 C28 -16.9(2) . . . . ?
C25 C26 C27 C28 155.89(15) . . . . ?
Zr1 C26 C27 C28 -111.36(13) . . . . ?
C26 C27 C28 C29 46.36(19) . . . . ?
C27 C28 C29 C30 -61.68(19) . . . . ?
C28 C29 C30 C31 41.67(18) . . . . ?
C25 C26 C31 C32 2.05(15) . . . . ?
C27 C26 C31 C32 176.11(12) . . . . ?
Zr1 C26 C31 C32 -62.53(9) . . . . ?
C25 C26 C31 C30 -173.94(12) . . . . ?
C27 C26 C31 C30 0.1(2) . . . . ?
Zr1 C26 C31 C30 121.47(13) . . . . ?
C25 C26 C31 Zr1 64.59(9) . . . . ?
C27 C26 C31 Zr1 -121.36(13) . . . . ?
C29 C30 C31 C32 172.71(14) . . . . ?
C29 C30 C31 C26 -12.15(19) . . . . ?
C29 C30 C31 Zr1 79.67(15) . . . . ?
C26 C31 C32 C33 -1.78(15) . . . . ?
C30 C31 C32 C33 173.97(13) . . . . ?
Zr1 C31 C32 C33 -65.36(9) . . . . ?
C26 C31 C32 Zr1 63.58(9) . . . . ?
C30 C31 C32 Zr1 -120.67(14) . . . . ?
C26 C25 C33 C32 0.43(15) . . . . ?
C24 C25 C33 C32 179.50(13) . . . . ?
Zr1 C25 C33 C32 68.91(9) . . . . ?
C26 C25 C33 Zr1 -68.48(9) . . . . ?
C24 C25 C33 Zr1 110.59(14) . . . . ?
C31 C32 C33 C25 0.83(15) . . . . ?
Zr1 C32 C33 C25 -68.49(10) . . . . ?
C31 C32 C33 Zr1 69.33(9) . . . . ?
C2 C1 Si1 C3 115.89(19) . . . . ?
Zr1 C1 Si1 C3 -57.14(14) . . . . ?
C2 C1 Si1 C4 -2.3(2) . . . . ?
Zr1 C1 Si1 C4 -175.32(12) . . . . ?
C2 C1 Si1 C5 -122.52(19) . . . . ?
Zr1 C1 Si1 C5 64.44(14) . . . . ?
C1 C2 Si2 C7 -60.19(17) . . . . ?
Zr1 C2 Si2 C7 144.86(14) . . . . ?
C1 C2 Si2 C6 178.41(15) . . . . ?
Zr1 C2 Si2 C6 23.46(16) . . . . ?
C1 C2 Si2 C8 60.34(17) . . . . ?
Zr1 C2 Si2 C8 -94.61(15) . . . . ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.051

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 0.500 -0.247 0.250 179 40 ' '
2 0.500 0.246 0.750 179 40 ' '
3 0.000 0.253 0.250 179 40 ' '
4 0.000 0.746 0.750 179 40 ' '
_platon_squeeze_details          
;
Contributions of disordered solvent molecules were removed from the 
diffraction data with PLATON / SQUEEZE (Spek, 2009). 
;

####################################################################### 
# 
# 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_AX1529
_database_code_depnum_ccdc_archive 'CCDC 1940867'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H40 N2 Zr'
_chemical_formula_weight         555.89

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.5367(6)
_cell_length_b                   15.1627(7)
_cell_length_c                   15.5805(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.2381(8)
_cell_angle_gamma                90
_cell_volume                     2709.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28486
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6547
_reflns_number_gt                5785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+1.5460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6547
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77448(13) 0.67454(10) 1.02013(10) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.85931(15) 0.59803(11) 1.02605(11) 0.0282(4) Uani 1 1 d . . . . .
H2A H 0.8947 0.5923 1.0866 0.034 Uiso 1 1 calc R U . . .
H2B H 0.8156 0.5430 1.0107 0.034 Uiso 1 1 calc R U . . .
C3 C 0.95538(14) 0.60729(10) 0.96840(10) 0.0228(3) Uani 1 1 d . . . . .
C4 C 1.06164(16) 0.64325(12) 1.00097(12) 0.0322(4) Uani 1 1 d . . . . .
H4 H 1.0734 0.6616 1.0596 0.039 Uiso 1 1 calc R U . . .
C5 C 1.15126(17) 0.65275(13) 0.94850(16) 0.0434(5) Uani 1 1 d . . . . .
H5 H 1.2237 0.6778 0.9711 0.052 Uiso 1 1 calc R U . . .
C6 C 1.1341(2) 0.62562(12) 0.86365(15) 0.0457(6) Uani 1 1 d . . . . .
H6 H 1.1951 0.6316 0.8278 0.055 Uiso 1 1 calc R U . . .
C7 C 1.02957(19) 0.59011(12) 0.83083(12) 0.0384(5) Uani 1 1 d . . . . .
H7 H 1.0180 0.5719 0.7722 0.046 Uiso 1 1 calc R U . . .
C8 C 0.94127(16) 0.58080(11) 0.88261(11) 0.0291(4) Uani 1 1 d . . . . .
H8 H 0.8692 0.5558 0.8593 0.035 Uiso 1 1 calc R U . . .
C9 C 0.70894(15) 0.68329(10) 1.17072(10) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.58468(16) 0.70557(11) 1.18896(11) 0.0284(4) Uani 1 1 d . . . . .
H10A H 0.5684 0.7677 1.1752 0.043 Uiso 1 1 calc R U . . .
H10B H 0.5767 0.6950 1.2501 0.043 Uiso 1 1 calc R U . . .
H10C H 0.5293 0.6683 1.1533 0.043 Uiso 1 1 calc R U . . .
C11 C 0.79757(16) 0.74225(13) 1.22254(11) 0.0320(4) Uani 1 1 d . . . . .
H11A H 0.8759 0.7287 1.2075 0.048 Uiso 1 1 calc R U . . .
H11B H 0.7946 0.7319 1.2843 0.048 Uiso 1 1 calc R U . . .
H11C H 0.7793 0.8042 1.2092 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7319(2) 0.58556(12) 1.19163(12) 0.0392(5) Uani 1 1 d . . . . .
H12A H 0.6904 0.5490 1.1464 0.059 Uiso 1 1 calc R U . . .
H12B H 0.7043 0.5715 1.2473 0.059 Uiso 1 1 calc R U . . .
H12C H 0.8158 0.5737 1.1946 0.059 Uiso 1 1 calc R U . . .
C13 C 0.63036(13) 0.89270(10) 1.07404(10) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.49881(14) 0.84522(11) 0.90103(11) 0.0259(3) Uani 1 1 d . . . . .
H14 H 0.4757 0.9038 0.9124 0.031 Uiso 1 1 calc R U . . .
C15 C 0.47764(13) 0.76952(11) 0.95066(11) 0.0241(3) Uani 1 1 d . . . . .
H15 H 0.4388 0.7688 1.0014 0.029 Uiso 1 1 calc R U . . .
C16 C 0.52402(13) 0.69595(10) 0.91177(10) 0.0201(3) Uani 1 1 d . . . . .
C17 C 0.51402(15) 0.60007(11) 0.93377(11) 0.0272(3) Uani 1 1 d . . . . .
H17A H 0.4307 0.5831 0.9284 0.033 Uiso 1 1 calc R U . . .
H17B H 0.5467 0.5905 0.9945 0.033 Uiso 1 1 calc R U . . .
C18 C 0.57853(17) 0.54139(11) 0.87462(12) 0.0331(4) Uani 1 1 d . . . . .
H18A H 0.6627 0.5407 0.8956 0.040 Uiso 1 1 calc R U . . .
H18B H 0.5489 0.4803 0.8768 0.040 Uiso 1 1 calc R U . . .
C19 C 0.56258(17) 0.57398(11) 0.78167(12) 0.0328(4) Uani 1 1 d . . . . .
H19A H 0.4784 0.5789 0.7618 0.039 Uiso 1 1 calc R U . . .
H19B H 0.5972 0.5310 0.7440 0.039 Uiso 1 1 calc R U . . .
C20 C 0.62085(16) 0.66386(11) 0.77442(11) 0.0290(4) Uani 1 1 d . . . . .
H20A H 0.7066 0.6577 0.7859 0.035 Uiso 1 1 calc R U . . .
H20B H 0.6022 0.6876 0.7154 0.035 Uiso 1 1 calc R U . . .
C21 C 0.57698(14) 0.72575(10) 0.83909(10) 0.0210(3) Uani 1 1 d . . . . .
C22 C 0.55967(14) 0.81844(11) 0.83234(10) 0.0241(3) Uani 1 1 d . . . . .
C23 C 0.60047(18) 0.87723(13) 0.76383(12) 0.0366(4) Uani 1 1 d . . . . .
H23A H 0.5771 0.9388 0.7743 0.044 Uiso 1 1 calc R U . . .
H23B H 0.5623 0.8590 0.7066 0.044 Uiso 1 1 calc R U . . .
C24 C 0.73293(18) 0.87291(12) 0.76338(11) 0.0346(4) Uani 1 1 d . . . . .
H24A H 0.7543 0.8170 0.7363 0.042 Uiso 1 1 calc R U . . .
H24B H 0.7590 0.9223 0.7286 0.042 Uiso 1 1 calc R U . . .
C25 C 0.79375(14) 0.87833(10) 0.85397(10) 0.0226(3) Uani 1 1 d . . . . .
C26 C 0.77839(13) 0.94563(10) 0.91467(10) 0.0192(3) Uani 1 1 d . . . . .
C27 C 0.71673(14) 1.03296(10) 0.90093(12) 0.0260(3) Uani 1 1 d . . . . .
H27A H 0.6367 1.0285 0.9179 0.031 Uiso 1 1 calc R U . . .
H27B H 0.7114 1.0497 0.8392 0.031 Uiso 1 1 calc R U . . .
C28 C 0.78576(15) 1.10272(10) 0.95600(12) 0.0282(4) Uani 1 1 d . . . . .
H28A H 0.8629 1.1109 0.9349 0.034 Uiso 1 1 calc R U . . .
H28B H 0.7438 1.1597 0.9502 0.034 Uiso 1 1 calc R U . . .
C29 C 0.80241(16) 1.07564(11) 1.05078(12) 0.0310(4) Uani 1 1 d . . . . .
H29A H 0.7250 1.0683 1.0717 0.037 Uiso 1 1 calc R U . . .
H29B H 0.8438 1.1234 1.0849 0.037 Uiso 1 1 calc R U . . .
C30 C 0.87165(14) 0.98964(11) 1.06618(11) 0.0251(3) Uani 1 1 d . . . . .
H30A H 0.9560 1.0036 1.0747 0.030 Uiso 1 1 calc R U . . .
H30B H 0.8506 0.9615 1.1197 0.030 Uiso 1 1 calc R U . . .
C31 C 0.84902(13) 0.92567(10) 0.99259(10) 0.0189(3) Uani 1 1 d . . . . .
C32 C 0.90445(13) 0.84441(10) 0.98067(11) 0.0215(3) Uani 1 1 d . . . . .
H32 H 0.9555 0.8143 1.0228 0.026 Uiso 1 1 calc R U . . .
C33 C 0.87092(14) 0.81536(10) 0.89517(11) 0.0238(3) Uani 1 1 d . . . . .
H33 H 0.8960 0.7626 0.8699 0.029 Uiso 1 1 calc R U . . .
N1 N 0.71730(11) 0.70536(8) 1.07819(8) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.59625(13) 0.93725(9) 1.12491(9) 0.0272(3) Uani 1 1 d . . . . .
Zr1 Zr 0.69328(2) 0.80083(2) 0.96905(2) 0.01461(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.2655(19) . ?
C1 C2 1.514(2) . ?
C1 Zr1 2.2396(15) . ?
C2 C3 1.507(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.386(2) . ?
C3 C8 1.388(2) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N1 1.4934(19) . ?
C9 C11 1.522(2) . ?
C9 C10 1.529(2) . ?
C9 C12 1.534(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.143(2) . ?
C13 Zr1 2.3241(15) . ?
C14 C22 1.402(2) . ?
C14 C15 1.420(2) . ?
C14 Zr1 2.4683(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(2) . ?
C15 Zr1 2.5182(15) . ?
C15 H15 0.9500 . ?
C16 C21 1.418(2) . ?
C16 C17 1.501(2) . ?
C16 Zr1 2.6000(15) . ?
C17 C18 1.531(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.504(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.422(2) . ?
C21 Zr1 2.5701(15) . ?
C22 C23 1.505(2) . ?
C22 Zr1 2.5041(15) . ?
C23 C24 1.530(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.509(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C33 1.411(2) . ?
C25 C26 1.415(2) . ?
C25 Zr1 2.5280(15) . ?
C26 C31 1.419(2) . ?
C26 C27 1.507(2) . ?
C26 Zr1 2.5851(14) . ?
C27 C28 1.530(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.525(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.535(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.503(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.410(2) . ?
C31 Zr1 2.6082(14) . ?
C32 C33 1.416(2) . ?
C32 Zr1 2.5117(14) . ?
C32 H32 0.9500 . ?
C33 Zr1 2.4670(15) . ?
C33 H33 0.9500 . ?
N1 Zr1 2.2275(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 128.54(14) . . ?
N1 C1 Zr1 73.02(9) . . ?
C2 C1 Zr1 156.84(11) . . ?
C3 C2 C1 113.87(13) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C8 118.21(16) . . ?
C4 C3 C2 119.78(15) . . ?
C8 C3 C2 122.01(16) . . ?
C3 C4 C5 120.59(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.57(19) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.34(17) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.04(18) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 121.26(18) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
N1 C9 C11 105.68(13) . . ?
N1 C9 C10 106.86(13) . . ?
C11 C9 C10 111.15(14) . . ?
N1 C9 C12 113.19(13) . . ?
C11 C9 C12 111.35(15) . . ?
C10 C9 C12 108.53(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 Zr1 178.07(14) . . ?
C22 C14 C15 108.16(14) . . ?
C22 C14 Zr1 75.03(9) . . ?
C15 C14 Zr1 75.40(9) . . ?
C22 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Zr1 C14 H14 115.8 . . ?
C16 C15 C14 108.14(14) . . ?
C16 C15 Zr1 77.33(9) . . ?
C14 C15 Zr1 71.54(9) . . ?
C16 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Zr1 C15 H15 117.2 . . ?
C15 C16 C21 108.01(14) . . ?
C15 C16 C17 128.98(15) . . ?
C21 C16 C17 122.80(14) . . ?
C15 C16 Zr1 70.90(9) . . ?
C21 C16 Zr1 72.93(8) . . ?
C17 C16 Zr1 125.98(11) . . ?
C16 C17 C18 111.77(14) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 111.57(15) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 110.55(14) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 108.90(14) . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C16 C21 C22 107.75(14) . . ?
C16 C21 C20 122.80(14) . . ?
C22 C21 C20 128.45(15) . . ?
C16 C21 Zr1 75.25(9) . . ?
C22 C21 Zr1 71.19(9) . . ?
C20 C21 Zr1 128.26(11) . . ?
C14 C22 C21 107.92(14) . . ?
C14 C22 C23 126.22(16) . . ?
C21 C22 C23 125.86(16) . . ?
C14 C22 Zr1 72.22(9) . . ?
C21 C22 Zr1 76.30(9) . . ?
C23 C22 Zr1 117.09(11) . . ?
C22 C23 C24 111.55(14) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 110.88(14) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C33 C25 C26 107.60(14) . . ?
C33 C25 C24 126.50(15) . . ?
C26 C25 C24 125.82(15) . . ?
C33 C25 Zr1 71.23(8) . . ?
C26 C25 Zr1 76.16(8) . . ?
C24 C25 Zr1 115.83(10) . . ?
C25 C26 C31 108.42(13) . . ?
C25 C26 C27 129.03(14) . . ?
C31 C26 C27 121.80(14) . . ?
C25 C26 Zr1 71.72(8) . . ?
C31 C26 Zr1 75.04(8) . . ?
C27 C26 Zr1 127.04(10) . . ?
C26 C27 C28 108.59(13) . . ?
C26 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 C27 111.11(14) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 112.89(14) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 112.64(14) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C26 107.46(13) . . ?
C32 C31 C30 128.38(14) . . ?
C26 C31 C30 123.44(14) . . ?
C32 C31 Zr1 70.28(8) . . ?
C26 C31 Zr1 73.25(8) . . ?
C30 C31 Zr1 129.47(10) . . ?
C31 C32 C33 108.32(14) . . ?
C31 C32 Zr1 77.83(8) . . ?
C33 C32 Zr1 71.75(9) . . ?
C31 C32 H32 125.8 . . ?
C33 C32 H32 125.8 . . ?
Zr1 C32 H32 116.6 . . ?
C25 C33 C32 108.16(14) . . ?
C25 C33 Zr1 75.98(9) . . ?
C32 C33 Zr1 75.21(9) . . ?
C25 C33 H33 125.9 . . ?
C32 C33 H33 125.9 . . ?
Zr1 C33 H33 115.1 . . ?
C1 N1 C9 134.48(13) . . ?
C1 N1 Zr1 74.07(9) . . ?
C9 N1 Zr1 150.11(10) . . ?
N1 Zr1 C1 32.91(5) . . ?
N1 Zr1 C13 82.80(5) . . ?
C1 Zr1 C13 114.39(5) . . ?
N1 Zr1 C33 111.93(5) . . ?
C1 Zr1 C33 84.58(5) . . ?
C13 Zr1 C33 127.86(5) . . ?
N1 Zr1 C14 122.47(5) . . ?
C1 Zr1 C14 135.34(6) . . ?
C13 Zr1 C14 78.46(5) . . ?
C33 Zr1 C14 122.53(6) . . ?
N1 Zr1 C22 137.11(5) . . ?
C1 Zr1 C22 126.05(5) . . ?
C13 Zr1 C22 108.93(5) . . ?
C33 Zr1 C22 93.40(6) . . ?
C14 Zr1 C22 32.75(6) . . ?
N1 Zr1 C32 94.40(5) . . ?
C1 Zr1 C32 80.46(5) . . ?
C13 Zr1 C32 99.57(5) . . ?
C33 Zr1 C32 33.04(5) . . ?
C14 Zr1 C32 142.04(5) . . ?
C22 Zr1 C32 122.40(5) . . ?
N1 Zr1 C15 90.21(5) . . ?
C1 Zr1 C15 104.43(5) . . ?
C13 Zr1 C15 79.21(5) . . ?
C33 Zr1 C15 145.51(6) . . ?
C14 Zr1 C15 33.07(6) . . ?
C22 Zr1 C15 54.13(6) . . ?
C32 Zr1 C15 175.05(5) . . ?
N1 Zr1 C25 144.58(5) . . ?
C1 Zr1 C25 116.31(5) . . ?
C13 Zr1 C25 115.02(5) . . ?
C33 Zr1 C25 32.80(5) . . ?
C14 Zr1 C25 91.96(6) . . ?
C22 Zr1 C25 68.56(5) . . ?
C32 Zr1 C25 54.05(5) . . ?
C15 Zr1 C25 122.03(5) . . ?
N1 Zr1 C21 108.94(5) . . ?
C1 Zr1 C21 93.65(5) . . ?
C13 Zr1 C21 130.07(5) . . ?
C33 Zr1 C21 93.50(5) . . ?
C14 Zr1 C21 53.86(5) . . ?
C22 Zr1 C21 32.51(5) . . ?
C32 Zr1 C21 126.34(5) . . ?
C15 Zr1 C21 53.28(5) . . ?
C25 Zr1 C21 83.54(5) . . ?
N1 Zr1 C26 141.44(5) . . ?
C1 Zr1 C26 133.12(5) . . ?
C13 Zr1 C26 83.13(5) . . ?
C33 Zr1 C26 53.62(5) . . ?
C14 Zr1 C26 89.29(5) . . ?
C22 Zr1 C26 81.45(5) . . ?
C32 Zr1 C26 53.15(5) . . ?
C15 Zr1 C26 121.91(5) . . ?
C25 Zr1 C26 32.12(5) . . ?
C21 Zr1 C26 107.60(5) . . ?
N1 Zr1 C16 83.74(5) . . ?
C1 Zr1 C16 82.45(5) . . ?
C13 Zr1 C16 109.14(5) . . ?
C33 Zr1 C16 121.70(5) . . ?
C14 Zr1 C16 53.54(5) . . ?
C22 Zr1 C16 53.37(5) . . ?
C32 Zr1 C16 150.70(5) . . ?
C15 Zr1 C16 31.77(5) . . ?
C25 Zr1 C16 115.21(5) . . ?
C21 Zr1 C16 31.82(5) . . ?
C26 Zr1 C16 134.82(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
N1 C1 C2 C3 -149.10(16) . . . . ?
Zr1 C1 C2 C3 6.8(4) . . . . ?
C1 C2 C3 C4 94.33(19) . . . . ?
C1 C2 C3 C8 -85.6(2) . . . . ?
C8 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C4 C5 -179.66(16) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C6 C7 C8 C3 0.3(3) . . . . ?
C4 C3 C8 C7 -0.3(2) . . . . ?
C2 C3 C8 C7 179.68(15) . . . . ?
C22 C14 C15 C16 -0.84(18) . . . . ?
Zr1 C14 C15 C16 -69.35(11) . . . . ?
C22 C14 C15 Zr1 68.51(11) . . . . ?
C14 C15 C16 C21 1.52(18) . . . . ?
Zr1 C15 C16 C21 -63.94(11) . . . . ?
C14 C15 C16 C17 -173.22(16) . . . . ?
Zr1 C15 C16 C17 121.31(17) . . . . ?
C14 C15 C16 Zr1 65.47(11) . . . . ?
C15 C16 C17 C18 -179.91(16) . . . . ?
C21 C16 C17 C18 6.0(2) . . . . ?
Zr1 C16 C17 C18 -86.04(16) . . . . ?
C16 C17 C18 C19 -39.8(2) . . . . ?
C17 C18 C19 C20 65.86(19) . . . . ?
C18 C19 C20 C21 -52.96(19) . . . . ?
C15 C16 C21 C22 -1.62(17) . . . . ?
C17 C16 C21 C22 173.52(14) . . . . ?
Zr1 C16 C21 C22 -64.25(11) . . . . ?
C15 C16 C21 C20 -171.07(15) . . . . ?
C17 C16 C21 C20 4.1(2) . . . . ?
Zr1 C16 C21 C20 126.30(15) . . . . ?
C15 C16 C21 Zr1 62.63(11) . . . . ?
C17 C16 C21 Zr1 -122.23(15) . . . . ?
C19 C20 C21 C16 19.5(2) . . . . ?
C19 C20 C21 C22 -147.61(17) . . . . ?
C19 C20 C21 Zr1 116.55(14) . . . . ?
C15 C14 C22 C21 -0.17(18) . . . . ?
Zr1 C14 C22 C21 68.59(11) . . . . ?
C15 C14 C22 C23 -179.72(15) . . . . ?
Zr1 C14 C22 C23 -110.97(16) . . . . ?
C15 C14 C22 Zr1 -68.76(11) . . . . ?
C16 C21 C22 C14 1.10(18) . . . . ?
C20 C21 C22 C14 169.76(16) . . . . ?
Zr1 C21 C22 C14 -65.85(11) . . . . ?
C16 C21 C22 C23 -179.34(15) . . . . ?
C20 C21 C22 C23 -10.7(3) . . . . ?
Zr1 C21 C22 C23 113.71(16) . . . . ?
C16 C21 C22 Zr1 66.95(11) . . . . ?
C20 C21 C22 Zr1 -124.39(17) . . . . ?
C14 C22 C23 C24 120.60(19) . . . . ?
C21 C22 C23 C24 -58.9(2) . . . . ?
Zr1 C22 C23 C24 33.49(19) . . . . ?
C22 C23 C24 C25 -45.2(2) . . . . ?
C23 C24 C25 C33 121.79(18) . . . . ?
C23 C24 C25 C26 -54.5(2) . . . . ?
C23 C24 C25 Zr1 36.76(18) . . . . ?
C33 C25 C26 C31 1.84(17) . . . . ?
C24 C25 C26 C31 178.70(14) . . . . ?
Zr1 C25 C26 C31 66.63(10) . . . . ?
C33 C25 C26 C27 171.91(15) . . . . ?
C24 C25 C26 C27 -11.2(3) . . . . ?
Zr1 C25 C26 C27 -123.29(15) . . . . ?
C33 C25 C26 Zr1 -64.79(10) . . . . ?
C24 C25 C26 Zr1 112.06(15) . . . . ?
C25 C26 C27 C28 -141.60(16) . . . . ?
C31 C26 C27 C28 27.3(2) . . . . ?
Zr1 C26 C27 C28 122.32(13) . . . . ?
C26 C27 C28 C29 -55.82(18) . . . . ?
C27 C28 C29 C30 61.54(18) . . . . ?
C28 C29 C30 C31 -33.63(19) . . . . ?
C25 C26 C31 C32 -2.11(16) . . . . ?
C27 C26 C31 C32 -173.05(13) . . . . ?
Zr1 C26 C31 C32 62.35(10) . . . . ?
C25 C26 C31 C30 168.91(14) . . . . ?
C27 C26 C31 C30 -2.0(2) . . . . ?
Zr1 C26 C31 C30 -126.63(14) . . . . ?
C25 C26 C31 Zr1 -64.46(10) . . . . ?
C27 C26 C31 Zr1 124.61(14) . . . . ?
C29 C30 C31 C32 173.67(14) . . . . ?
C29 C30 C31 C26 4.6(2) . . . . ?
C29 C30 C31 Zr1 -90.90(16) . . . . ?
C26 C31 C32 C33 1.57(16) . . . . ?
C30 C31 C32 C33 -168.86(14) . . . . ?
Zr1 C31 C32 C33 65.86(10) . . . . ?
C26 C31 C32 Zr1 -64.29(10) . . . . ?
C30 C31 C32 Zr1 125.27(15) . . . . ?
C26 C25 C33 C32 -0.86(17) . . . . ?
C24 C25 C33 C32 -177.69(15) . . . . ?
Zr1 C25 C33 C32 -68.97(10) . . . . ?
C26 C25 C33 Zr1 68.11(10) . . . . ?
C24 C25 C33 Zr1 -108.72(15) . . . . ?
C31 C32 C33 C25 -0.44(17) . . . . ?
Zr1 C32 C33 C25 69.49(11) . . . . ?
C31 C32 C33 Zr1 -69.93(10) . . . . ?
C2 C1 N1 C9 0.8(3) . . . . ?
Zr1 C1 N1 C9 -169.53(17) . . . . ?
C2 C1 N1 Zr1 170.32(18) . . . . ?
C11 C9 N1 C1 92.9(2) . . . . ?
C10 C9 N1 C1 -148.67(17) . . . . ?
C12 C9 N1 C1 -29.3(3) . . . . ?
C11 C9 N1 Zr1 -66.6(2) . . . . ?
C10 C9 N1 Zr1 51.9(2) . . . . ?
C12 C9 N1 Zr1 171.27(16) . . . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.290
_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_AX1703
_database_code_depnum_ccdc_archive 'CCDC 1940869'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H44 N2 Zr'
_chemical_formula_weight         583.94

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3286(10)
_cell_length_b                   10.6590(11)
_cell_length_c                   14.8127(16)
_cell_angle_alpha                87.887(3)
_cell_angle_beta                 83.265(3)
_cell_angle_gamma                85.072(3)
_cell_volume                     1456.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9092
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.60

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            55886
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7036
_reflns_number_gt                6666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+0.8635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7036
_refine_ls_number_parameters     386
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70676(15) 0.60117(12) 0.79936(9) 0.0196(2) Uani 1 1 d . . . . .
C2 C 0.61082(17) 0.54384(13) 0.87698(10) 0.0277(3) Uani 1 1 d . . . . .
H2A H 0.5318 0.5042 0.8526 0.033 Uiso 1 1 calc R U . . .
H2B H 0.6684 0.4775 0.9088 0.033 Uiso 1 1 calc R U . . .
C3 C 0.54680(16) 0.64380(13) 0.94357(9) 0.0249(3) Uani 1 1 d . . . . .
C4 C 0.40916(16) 0.70224(14) 0.93762(10) 0.0265(3) Uani 1 1 d . . . . .
H4 H 0.3538 0.6769 0.8926 0.032 Uiso 1 1 calc R U . . .
C5 C 0.35088(17) 0.79732(14) 0.99647(10) 0.0293(3) Uani 1 1 d . . . . .
C6 C 0.43201(19) 0.83204(15) 1.06262(11) 0.0328(3) Uani 1 1 d . . . . .
H6 H 0.3926 0.8961 1.1034 0.039 Uiso 1 1 calc R U . . .
C7 C 0.56981(19) 0.77517(15) 1.07055(11) 0.0319(3) Uani 1 1 d . . . . .
C8 C 0.62571(17) 0.68059(14) 1.01035(10) 0.0286(3) Uani 1 1 d . . . . .
H8 H 0.7196 0.6407 1.0152 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2031(2) 0.86295(17) 0.98671(13) 0.0414(4) Uani 1 1 d . . . . .
H9A H 0.2056 0.9088 0.9280 0.062 Uiso 1 1 calc R U . . .
H9B H 0.1762 0.9223 1.0360 0.062 Uiso 1 1 calc R U . . .
H9C H 0.1316 0.8003 0.9897 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6575(2) 0.8165(2) 1.14157(14) 0.0485(5) Uani 1 1 d . . . . .
H10A H 0.6680 0.9071 1.1338 0.073 Uiso 1 1 calc R U . . .
H10B H 0.7535 0.7704 1.1349 0.073 Uiso 1 1 calc R U . . .
H10C H 0.6082 0.7989 1.2022 0.073 Uiso 1 1 calc R U . . .
C11 C 0.96568(16) 0.50225(14) 0.80319(11) 0.0282(3) Uani 1 1 d . . . . .
C12 C 0.9226(2) 0.39796(19) 0.87184(15) 0.0499(5) Uani 1 1 d . . . . .
H12A H 0.8745 0.4355 0.9280 0.075 Uiso 1 1 calc R U . . .
H12B H 1.0094 0.3453 0.8852 0.075 Uiso 1 1 calc R U . . .
H12C H 0.8562 0.3460 0.8464 0.075 Uiso 1 1 calc R U . . .
C13 C 1.0567(2) 0.59194(19) 0.84514(14) 0.0453(4) Uani 1 1 d . . . . .
H13A H 1.0868 0.6566 0.7998 0.068 Uiso 1 1 calc R U . . .
H13B H 1.1427 0.5446 0.8651 0.068 Uiso 1 1 calc R U . . .
H13C H 0.9992 0.6322 0.8975 0.068 Uiso 1 1 calc R U . . .
C14 C 1.05122(17) 0.44519(15) 0.71850(13) 0.0352(4) Uani 1 1 d . . . . .
H14A H 0.9927 0.3870 0.6922 0.053 Uiso 1 1 calc R U . . .
H14B H 1.1406 0.3994 0.7349 0.053 Uiso 1 1 calc R U . . .
H14C H 1.0754 0.5125 0.6739 0.053 Uiso 1 1 calc R U . . .
C15 C 0.99465(14) 0.74409(12) 0.62535(9) 0.0198(2) Uani 1 1 d . . . . .
C16 C 0.60156(15) 0.89343(12) 0.78251(10) 0.0243(3) Uani 1 1 d . . . . .
H16 H 0.5141 0.8629 0.8108 0.029 Uiso 1 1 calc R U . . .
C17 C 0.73604(17) 0.88360(13) 0.81915(9) 0.0250(3) Uani 1 1 d . . . . .
H17 H 0.7538 0.8465 0.8765 0.030 Uiso 1 1 calc R U . . .
C18 C 0.83841(15) 0.93834(12) 0.75589(10) 0.0228(3) Uani 1 1 d . . . . .
C19 C 0.98977(17) 0.96899(15) 0.76763(11) 0.0313(3) Uani 1 1 d D . . . .
H19A H 1.0498 0.8898 0.7782 0.038 Uiso 0.895(3) 1 calc R U P A 1
H19B H 0.9864 1.0211 0.8219 0.038 Uiso 0.895(3) 1 calc R U P A 1
H19C H 1.0596 0.9025 0.7394 0.038 Uiso 0.105(3) 1 calc R U P A 2
H19D H 1.0004 0.9680 0.8334 0.038 Uiso 0.105(3) 1 calc R U P A 2
C20A C 1.06169(19) 1.04086(16) 0.68330(13) 0.0313(4) Uani 0.895(3) 1 d D U P A
1
H20A H 1.1371 1.0905 0.7027 0.038 Uiso 0.895(3) 1 calc R U P A 1
H20B H 1.1101 0.9788 0.6392 0.038 Uiso 0.895(3) 1 calc R U P A 1
C21A C 0.9550(2) 1.12908(18) 0.63610(13) 0.0295(4) Uani 0.895(3) 1 d D U P A 1
H21A H 0.9066 1.1922 0.6794 0.035 Uiso 0.895(3) 1 calc R U P A 1
H21B H 1.0076 1.1744 0.5847 0.035 Uiso 0.895(3) 1 calc R U P A 1
C20B C 1.0278(16) 1.0963(8) 0.7260(7) 0.0310(8) Uani 0.105(3) 1 d D U P A 2
H20C H 1.1310 1.1103 0.7277 0.037 Uiso 0.105(3) 1 calc R U P A 2
H20D H 0.9652 1.1671 0.7546 0.037 Uiso 0.105(3) 1 calc R U P A 2
C21B C 0.9933(9) 1.0728(17) 0.6295(9) 0.0305(8) Uani 0.105(3) 1 d D U P A 2
H21C H 1.0559 0.9970 0.6092 0.037 Uiso 0.105(3) 1 calc R U P A 2
H21D H 1.0296 1.1440 0.5912 0.037 Uiso 0.105(3) 1 calc R U P A 2
C22 C 0.84224(15) 1.05445(13) 0.60115(10) 0.0244(3) Uani 1 1 d D . . . .
H22A H 0.7704 1.1125 0.5731 0.029 Uiso 0.895(3) 1 calc R U P A 1
H22B H 0.8895 0.9959 0.5542 0.029 Uiso 0.895(3) 1 calc R U P A 1
H22C H 0.7877 1.1368 0.5916 0.029 Uiso 0.105(3) 1 calc R U P A 2
H22D H 0.8513 1.0069 0.5443 0.029 Uiso 0.105(3) 1 calc R U P A 2
C23 C 0.76746(14) 0.98125(12) 0.67910(9) 0.0197(2) Uani 1 1 d . . . . .
C24 C 0.61997(14) 0.95654(12) 0.69656(9) 0.0212(3) Uani 1 1 d . . . . .
C25 C 0.50470(15) 0.98498(13) 0.63410(11) 0.0276(3) Uani 1 1 d . . . . .
H25A H 0.5476 1.0232 0.5763 0.033 Uiso 1 1 calc R U . . .
H25B H 0.4286 1.0464 0.6626 0.033 Uiso 1 1 calc R U . . .
C26 C 0.43692(15) 0.86419(14) 0.61441(11) 0.0273(3) Uani 1 1 d . . . . .
H26A H 0.3749 0.8367 0.6692 0.033 Uiso 1 1 calc R U . . .
H26B H 0.3754 0.8809 0.5645 0.033 Uiso 1 1 calc R U . . .
C27 C 0.55398(14) 0.76159(13) 0.58786(9) 0.0221(3) Uani 1 1 d . . . . .
C28 C 0.55569(14) 0.63339(13) 0.61763(9) 0.0210(3) Uani 1 1 d . . . . .
C29 C 0.43269(15) 0.56618(14) 0.66667(11) 0.0257(3) Uani 1 1 d . . . . .
H29A H 0.3405 0.5991 0.6442 0.031 Uiso 0.660(4) 1 calc R U P B 1
H29B H 0.4251 0.5817 0.7326 0.031 Uiso 0.660(4) 1 calc R U P B 1
H29C H 0.3496 0.5761 0.6304 0.031 Uiso 0.340(4) 1 calc R U P B 2
H29D H 0.4017 0.6062 0.7258 0.031 Uiso 0.340(4) 1 calc R U P B 2
C30A C 0.4586(3) 0.4236(3) 0.6507(2) 0.0321(5) Uani 0.660(4) 1 d . U P B 1
H30A H 0.3914 0.3787 0.6947 0.039 Uiso 0.660(4) 1 calc R U P B 1
H30B H 0.4362 0.4067 0.5888 0.039 Uiso 0.660(4) 1 calc R U P B 1
C31A C 0.6128(3) 0.3718(2) 0.66059(18) 0.0311(5) Uani 0.660(4) 1 d . U P B 1
H31A H 0.6367 0.3904 0.7218 0.037 Uiso 0.660(4) 1 calc R U P B 1
H31B H 0.6209 0.2792 0.6547 0.037 Uiso 0.660(4) 1 calc R U P B 1
C30B C 0.4728(7) 0.4253(6) 0.6835(5) 0.0314(7) Uani 0.340(4) 1 d . U P B 2
H30C H 0.3835 0.3804 0.6925 0.038 Uiso 0.340(4) 1 calc R U P B 2
H30D H 0.5210 0.4137 0.7396 0.038 Uiso 0.340(4) 1 calc R U P B 2
C31B C 0.5748(5) 0.3677(4) 0.6031(4) 0.0318(6) Uani 0.340(4) 1 d . U P B 2
H31C H 0.5937 0.2761 0.6148 0.038 Uiso 0.340(4) 1 calc R U P B 2
H31D H 0.5268 0.3795 0.5468 0.038 Uiso 0.340(4) 1 calc R U P B 2
C32 C 0.71896(17) 0.42894(14) 0.58935(11) 0.0298(3) Uani 1 1 d . . . . .
H32A H 0.8183 0.4104 0.6063 0.036 Uiso 0.660(4) 1 calc R U P B 1
H32B H 0.7145 0.3900 0.5302 0.036 Uiso 0.660(4) 1 calc R U P B 1
H32C H 0.7736 0.4086 0.6422 0.036 Uiso 0.340(4) 1 calc R U P B 2
H32D H 0.7785 0.3964 0.5341 0.036 Uiso 0.340(4) 1 calc R U P B 2
C33 C 0.68713(15) 0.56898(13) 0.57967(9) 0.0226(3) Uani 1 1 d . . . . .
C34 C 0.76686(15) 0.65700(14) 0.52612(9) 0.0249(3) Uani 1 1 d . . . . .
H34 H 0.8593 0.6396 0.4926 0.030 Uiso 1 1 calc R U . . .
C35 C 0.68580(15) 0.77561(14) 0.53071(9) 0.0239(3) Uani 1 1 d . . . . .
H35 H 0.7144 0.8514 0.5008 0.029 Uiso 1 1 calc R U . . .
N1 N 0.84076(12) 0.58229(10) 0.77258(8) 0.0192(2) Uani 1 1 d . . . . .
N2 N 1.11297(13) 0.74523(12) 0.59444(9) 0.0284(3) Uani 1 1 d . . . . .
Zr1 Zr 0.75397(2) 0.73998(2) 0.68551(2) 0.01545(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.2676(17) . ?
C1 C2 1.5157(18) . ?
C1 Zr1 2.2318(13) . ?
C2 C3 1.5149(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.387(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 C9 1.512(2) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 C10 1.506(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.4886(17) . ?
C11 C14 1.523(2) . ?
C11 C13 1.526(2) . ?
C11 C12 1.526(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.1452(18) . ?
C15 Zr1 2.3198(13) . ?
C16 C24 1.4172(19) . ?
C16 C17 1.418(2) . ?
C16 Zr1 2.4608(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(2) . ?
C17 Zr1 2.5282(13) . ?
C17 H17 0.9500 . ?
C18 C23 1.4239(19) . ?
C18 C19 1.507(2) . ?
C18 Zr1 2.6113(13) . ?
C19 C20B 1.523(4) . ?
C19 C20A 1.555(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20A C21A 1.522(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22 1.519(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C20B C21B 1.536(4) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22 1.546(4) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22 C23 1.5055(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 C24 1.4152(18) . ?
C23 Zr1 2.5833(13) . ?
C24 C25 1.504(2) . ?
C24 Zr1 2.5302(13) . ?
C25 C26 1.534(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5063(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.4196(19) . ?
C27 C35 1.4246(19) . ?
C27 Zr1 2.4820(13) . ?
C28 C33 1.4189(19) . ?
C28 C29 1.5050(19) . ?
C28 Zr1 2.5700(13) . ?
C29 C30B 1.534(7) . ?
C29 C30A 1.541(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C30A C31A 1.517(4) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32 1.509(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C30B C31B 1.545(8) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32 1.534(5) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32 C33 1.502(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 C34 1.410(2) . ?
C33 Zr1 2.6085(13) . ?
C34 C35 1.416(2) . ?
C34 Zr1 2.5378(13) . ?
C34 H34 0.9500 . ?
C35 Zr1 2.4582(14) . ?
C35 H35 0.9500 . ?
N1 Zr1 2.2351(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 132.23(13) . . ?
N1 C1 Zr1 73.66(8) . . ?
C2 C1 Zr1 153.88(10) . . ?
C3 C2 C1 110.55(11) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C8 C3 C4 118.77(13) . . ?
C8 C3 C2 120.62(14) . . ?
C4 C3 C2 120.59(14) . . ?
C3 C4 C5 121.20(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.79(15) . . ?
C6 C5 C9 120.82(15) . . ?
C4 C5 C9 120.38(16) . . ?
C5 C6 C7 121.41(14) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 118.53(15) . . ?
C6 C7 C10 120.52(15) . . ?
C8 C7 C10 120.94(16) . . ?
C3 C8 C7 121.28(15) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C14 106.95(12) . . ?
N1 C11 C13 105.73(13) . . ?
C14 C11 C13 109.80(14) . . ?
N1 C11 C12 114.06(12) . . ?
C14 C11 C12 109.95(15) . . ?
C13 C11 C12 110.20(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 Zr1 178.91(12) . . ?
C24 C16 C17 108.36(12) . . ?
C24 C16 Zr1 76.21(8) . . ?
C17 C16 Zr1 76.11(8) . . ?
C24 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
Zr1 C16 H16 114.1 . . ?
C18 C17 C16 108.14(12) . . ?
C18 C17 Zr1 77.41(8) . . ?
C16 C17 Zr1 70.89(8) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Zr1 C17 H17 117.7 . . ?
C17 C18 C23 107.74(12) . . ?
C17 C18 C19 128.90(13) . . ?
C23 C18 C19 122.68(13) . . ?
C17 C18 Zr1 70.89(8) . . ?
C23 C18 Zr1 73.01(7) . . ?
C19 C18 Zr1 129.01(9) . . ?
C18 C19 C20B 113.6(5) . . ?
C18 C19 C20A 112.29(13) . . ?
C18 C19 H19A 109.1 . . ?
C20A C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20A C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 H19C 108.9 . . ?
C20B C19 H19C 108.9 . . ?
C18 C19 H19D 108.9 . . ?
C20B C19 H19D 108.9 . . ?
H19C C19 H19D 107.7 . . ?
C21A C20A C19 113.45(14) . . ?
C21A C20A H20A 108.9 . . ?
C19 C20A H20A 108.9 . . ?
C21A C20A H20B 108.9 . . ?
C19 C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
C22 C21A C20A 110.05(14) . . ?
C22 C21A H21A 109.7 . . ?
C20A C21A H21A 109.7 . . ?
C22 C21A H21B 109.7 . . ?
C20A C21A H21B 109.6 . . ?
H21A C21A H21B 108.2 . . ?
C19 C20B C21B 96.9(9) . . ?
C19 C20B H20C 112.4 . . ?
C21B C20B H20C 112.4 . . ?
C19 C20B H20D 112.4 . . ?
C21B C20B H20D 112.4 . . ?
H20C C20B H20D 109.9 . . ?
C20B C21B C22 126.2(10) . . ?
C20B C21B H21C 105.8 . . ?
C22 C21B H21C 105.8 . . ?
C20B C21B H21D 105.8 . . ?
C22 C21B H21D 105.8 . . ?
H21C C21B H21D 106.2 . . ?
C23 C22 C21A 109.29(13) . . ?
C23 C22 C21B 105.1(6) . . ?
C23 C22 H22A 109.8 . . ?
C21A C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21A C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22C 110.7 . . ?
C21B C22 H22C 110.7 . . ?
C23 C22 H22D 110.7 . . ?
C21B C22 H22D 110.7 . . ?
H22C C22 H22D 108.8 . . ?
C24 C23 C18 108.39(12) . . ?
C24 C23 C22 129.17(12) . . ?
C18 C23 C22 122.00(12) . . ?
C24 C23 Zr1 71.88(7) . . ?
C18 C23 Zr1 75.18(7) . . ?
C22 C23 Zr1 124.97(9) . . ?
C23 C24 C16 107.31(12) . . ?
C23 C24 C25 126.89(12) . . ?
C16 C24 C25 125.73(13) . . ?
C23 C24 Zr1 76.01(7) . . ?
C16 C24 Zr1 70.83(7) . . ?
C25 C24 Zr1 116.29(9) . . ?
C24 C25 C26 110.51(11) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.07(11) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C35 107.11(12) . . ?
C28 C27 C26 126.32(12) . . ?
C35 C27 C26 126.54(13) . . ?
C28 C27 Zr1 77.12(8) . . ?
C35 C27 Zr1 72.33(7) . . ?
C26 C27 Zr1 114.80(9) . . ?
C33 C28 C27 108.66(12) . . ?
C33 C28 C29 122.74(12) . . ?
C27 C28 C29 127.77(12) . . ?
C33 C28 Zr1 75.60(7) . . ?
C27 C28 Zr1 70.30(7) . . ?
C29 C28 Zr1 128.46(9) . . ?
C28 C29 C30B 113.0(3) . . ?
C28 C29 C30A 109.97(16) . . ?
C28 C29 H29A 109.7 . . ?
C30A C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30A C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C28 C29 H29C 109.0 . . ?
C30B C29 H29C 109.0 . . ?
C28 C29 H29D 109.0 . . ?
C30B C29 H29D 109.0 . . ?
H29C C29 H29D 107.8 . . ?
C31A C30A C29 113.0(2) . . ?
C31A C30A H30A 109.0 . . ?
C29 C30A H30A 109.0 . . ?
C31A C30A H30B 109.0 . . ?
C29 C30A H30B 109.0 . . ?
H30A C30A H30B 107.8 . . ?
C32 C31A C30A 111.2(2) . . ?
C32 C31A H31A 109.4 . . ?
C30A C31A H31A 109.4 . . ?
C32 C31A H31B 109.4 . . ?
C30A C31A H31B 109.4 . . ?
H31A C31A H31B 108.0 . . ?
C29 C30B C31B 111.7(5) . . ?
C29 C30B H30C 109.3 . . ?
C31B C30B H30C 109.3 . . ?
C29 C30B H30D 109.3 . . ?
C31B C30B H30D 109.3 . . ?
H30C C30B H30D 107.9 . . ?
C32 C31B C30B 111.5(4) . . ?
C32 C31B H31C 109.3 . . ?
C30B C31B H31C 109.3 . . ?
C32 C31B H31D 109.3 . . ?
C30B C31B H31D 109.3 . . ?
H31C C31B H31D 108.0 . . ?
C33 C32 C31A 111.65(14) . . ?
C33 C32 C31B 108.5(2) . . ?
C33 C32 H32A 109.3 . . ?
C31A C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31A C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32C 110.0 . . ?
C31B C32 H32C 110.0 . . ?
C33 C32 H32D 110.0 . . ?
C31B C32 H32D 110.0 . . ?
H32C C32 H32D 108.4 . . ?
C34 C33 C28 107.64(12) . . ?
C34 C33 C32 128.95(13) . . ?
C28 C33 C32 123.05(13) . . ?
C34 C33 Zr1 71.35(8) . . ?
C28 C33 Zr1 72.61(7) . . ?
C32 C33 Zr1 126.97(10) . . ?
C33 C34 C35 108.43(12) . . ?
C33 C34 Zr1 76.88(8) . . ?
C35 C34 Zr1 70.47(8) . . ?
C33 C34 H34 125.8 . . ?
C35 C34 H34 125.8 . . ?
Zr1 C34 H34 118.7 . . ?
C34 C35 C27 108.17(12) . . ?
C34 C35 Zr1 76.65(8) . . ?
C27 C35 Zr1 74.16(8) . . ?
C34 C35 H35 125.9 . . ?
C27 C35 H35 125.9 . . ?
Zr1 C35 H35 115.4 . . ?
C1 N1 C11 136.04(12) . . ?
C1 N1 Zr1 73.37(8) . . ?
C11 N1 Zr1 150.14(9) . . ?
C1 Zr1 N1 32.97(4) . . ?
C1 Zr1 C15 116.40(5) . . ?
N1 Zr1 C15 83.51(4) . . ?
C1 Zr1 C35 135.92(5) . . ?
N1 Zr1 C35 139.00(5) . . ?
C15 Zr1 C35 88.50(5) . . ?
C1 Zr1 C16 85.66(5) . . ?
N1 Zr1 C16 109.30(4) . . ?
C15 Zr1 C16 129.29(5) . . ?
C35 Zr1 C16 106.80(5) . . ?
C1 Zr1 C27 110.40(5) . . ?
N1 Zr1 C27 133.19(4) . . ?
C15 Zr1 C27 121.96(5) . . ?
C35 Zr1 C27 33.52(4) . . ?
C16 Zr1 C27 85.19(5) . . ?
C1 Zr1 C17 80.18(5) . . ?
N1 Zr1 C17 89.11(4) . . ?
C15 Zr1 C17 102.67(5) . . ?
C35 Zr1 C17 131.83(5) . . ?
C16 Zr1 C17 33.00(5) . . ?
C27 Zr1 C17 117.70(5) . . ?
C1 Zr1 C24 117.85(5) . . ?
N1 Zr1 C24 141.30(4) . . ?
C15 Zr1 C24 113.20(4) . . ?
C35 Zr1 C24 78.31(5) . . ?
C16 Zr1 C24 32.95(4) . . ?
C27 Zr1 C24 68.64(5) . . ?
C17 Zr1 C24 54.07(5) . . ?
C1 Zr1 C34 116.06(5) . . ?
N1 Zr1 C34 106.83(5) . . ?
C15 Zr1 C34 74.67(5) . . ?
C35 Zr1 C34 32.88(5) . . ?
C16 Zr1 C34 138.27(5) . . ?
C27 Zr1 C34 54.54(5) . . ?
C17 Zr1 C34 163.22(5) . . ?
C24 Zr1 C34 111.16(5) . . ?
C1 Zr1 C28 82.50(5) . . ?
N1 Zr1 C28 100.67(4) . . ?
C15 Zr1 C28 126.77(4) . . ?
C35 Zr1 C28 54.08(4) . . ?
C16 Zr1 C28 99.64(5) . . ?
C27 Zr1 C28 32.58(4) . . ?
C17 Zr1 C28 130.23(5) . . ?
C24 Zr1 C28 96.18(4) . . ?
C34 Zr1 C28 53.11(4) . . ?
C1 Zr1 C23 133.10(4) . . ?
N1 Zr1 C23 134.46(4) . . ?
C15 Zr1 C23 81.81(4) . . ?
C35 Zr1 C23 83.38(5) . . ?
C16 Zr1 C23 53.71(4) . . ?
C27 Zr1 C23 90.48(4) . . ?
C17 Zr1 C23 53.11(4) . . ?
C24 Zr1 C23 32.11(4) . . ?
C34 Zr1 C23 110.31(5) . . ?
C28 Zr1 C23 122.48(4) . . ?
C1 Zr1 C33 86.00(5) . . ?
N1 Zr1 C33 87.37(4) . . ?
C15 Zr1 C33 96.90(4) . . ?
C35 Zr1 C33 53.71(5) . . ?
C16 Zr1 C33 131.42(5) . . ?
C27 Zr1 C33 53.80(4) . . ?
C17 Zr1 C33 159.59(5) . . ?
C24 Zr1 C33 122.43(5) . . ?
C34 Zr1 C33 31.78(5) . . ?
C28 Zr1 C33 31.79(4) . . ?
C23 Zr1 C33 137.06(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
N1 C1 C2 C3 117.99(16) . . . . ?
Zr1 C1 C2 C3 -53.1(3) . . . . ?
C1 C2 C3 C8 -82.68(17) . . . . ?
C1 C2 C3 C4 95.92(16) . . . . ?
C8 C3 C4 C5 0.8(2) . . . . ?
C2 C3 C4 C5 -177.81(13) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 C9 177.80(14) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C9 C5 C6 C7 -178.00(15) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C5 C6 C7 C10 178.56(16) . . . . ?
C4 C3 C8 C7 -0.5(2) . . . . ?
C2 C3 C8 C7 178.12(13) . . . . ?
C6 C7 C8 C3 0.3(2) . . . . ?
C10 C7 C8 C3 -178.66(15) . . . . ?
C24 C16 C17 C18 -0.95(15) . . . . ?
Zr1 C16 C17 C18 69.13(9) . . . . ?
C24 C16 C17 Zr1 -70.08(9) . . . . ?
C16 C17 C18 C23 -0.59(15) . . . . ?
Zr1 C17 C18 C23 64.18(9) . . . . ?
C16 C17 C18 C19 170.02(13) . . . . ?
Zr1 C17 C18 C19 -125.21(14) . . . . ?
C16 C17 C18 Zr1 -64.77(9) . . . . ?
C17 C18 C19 C20B -137.9(6) . . . . ?
C23 C18 C19 C20B 31.5(6) . . . . ?
Zr1 C18 C19 C20B 125.7(6) . . . . ?
C17 C18 C19 C20A -174.54(14) . . . . ?
C23 C18 C19 C20A -5.18(19) . . . . ?
Zr1 C18 C19 C20A 89.00(15) . . . . ?
C18 C19 C20A C21A 33.80(19) . . . . ?
C19 C20A C21A C22 -61.53(19) . . . . ?
C18 C19 C20B C21B -55.4(9) . . . . ?
C19 C20B C21B C22 65.7(17) . . . . ?
C20A C21A C22 C23 56.79(18) . . . . ?
C20B C21B C22 C23 -36.7(16) . . . . ?
C17 C18 C23 C24 1.92(15) . . . . ?
C19 C18 C23 C24 -169.41(12) . . . . ?
Zr1 C18 C23 C24 64.72(9) . . . . ?
C17 C18 C23 C22 174.94(12) . . . . ?
C19 C18 C23 C22 3.6(2) . . . . ?
Zr1 C18 C23 C22 -122.26(12) . . . . ?
C17 C18 C23 Zr1 -62.80(9) . . . . ?
C19 C18 C23 Zr1 125.88(13) . . . . ?
C21A C22 C23 C24 142.05(15) . . . . ?
C21B C22 C23 C24 168.3(7) . . . . ?
C21A C22 C23 C18 -29.40(18) . . . . ?
C21B C22 C23 C18 -3.1(7) . . . . ?
C21A C22 C23 Zr1 -123.35(12) . . . . ?
C21B C22 C23 Zr1 -97.1(7) . . . . ?
C18 C23 C24 C16 -2.49(15) . . . . ?
C22 C23 C24 C16 -174.85(13) . . . . ?
Zr1 C23 C24 C16 64.40(9) . . . . ?
C18 C23 C24 C25 -179.45(13) . . . . ?
C22 C23 C24 C25 8.2(2) . . . . ?
Zr1 C23 C24 C25 -112.56(14) . . . . ?
C18 C23 C24 Zr1 -66.89(9) . . . . ?
C22 C23 C24 Zr1 120.75(14) . . . . ?
C17 C16 C24 C23 2.12(15) . . . . ?
Zr1 C16 C24 C23 -67.89(9) . . . . ?
C17 C16 C24 C25 179.13(13) . . . . ?
Zr1 C16 C24 C25 109.12(13) . . . . ?
C17 C16 C24 Zr1 70.01(9) . . . . ?
C23 C24 C25 C26 122.01(15) . . . . ?
C16 C24 C25 C26 -54.42(19) . . . . ?
Zr1 C24 C25 C26 30.08(15) . . . . ?
C24 C25 C26 C27 -48.48(17) . . . . ?
C25 C26 C27 C28 137.29(14) . . . . ?
C25 C26 C27 C35 -40.48(19) . . . . ?
C25 C26 C27 Zr1 45.29(14) . . . . ?
C35 C27 C28 C33 0.22(15) . . . . ?
C26 C27 C28 C33 -177.90(13) . . . . ?
Zr1 C27 C28 C33 -66.44(10) . . . . ?
C35 C27 C28 C29 -169.41(13) . . . . ?
C26 C27 C28 C29 12.5(2) . . . . ?
Zr1 C27 C28 C29 123.93(14) . . . . ?
C35 C27 C28 Zr1 66.66(9) . . . . ?
C26 C27 C28 Zr1 -111.46(14) . . . . ?
C33 C28 C29 C30B 8.6(3) . . . . ?
C27 C28 C29 C30B 176.9(3) . . . . ?
Zr1 C28 C29 C30B -89.1(3) . . . . ?
C33 C28 C29 C30A -12.1(2) . . . . ?
C27 C28 C29 C30A 156.23(18) . . . . ?
Zr1 C28 C29 C30A -109.71(17) . . . . ?
C28 C29 C30A C31A 44.7(3) . . . . ?
C29 C30A C31A C32 -63.7(3) . . . . ?
C28 C29 C30B C31B -36.7(5) . . . . ?
C29 C30B C31B C32 62.2(5) . . . . ?
C30A C31A C32 C33 45.0(2) . . . . ?
C30B C31B C32 C33 -54.3(4) . . . . ?
C27 C28 C33 C34 -0.18(15) . . . . ?
C29 C28 C33 C34 170.08(12) . . . . ?
Zr1 C28 C33 C34 -63.18(9) . . . . ?
C27 C28 C33 C32 -173.77(13) . . . . ?
C29 C28 C33 C32 -3.5(2) . . . . ?
Zr1 C28 C33 C32 123.24(13) . . . . ?
C27 C28 C33 Zr1 62.99(9) . . . . ?
C29 C28 C33 Zr1 -126.75(13) . . . . ?
C31A C32 C33 C34 174.66(16) . . . . ?
C31B C32 C33 C34 -146.1(2) . . . . ?
C31A C32 C33 C28 -13.2(2) . . . . ?
C31B C32 C33 C28 26.1(3) . . . . ?
C31A C32 C33 Zr1 79.28(17) . . . . ?
C31B C32 C33 Zr1 118.6(2) . . . . ?
C28 C33 C34 C35 0.07(15) . . . . ?
C32 C33 C34 C35 173.16(14) . . . . ?
Zr1 C33 C34 C35 -63.93(9) . . . . ?
C28 C33 C34 Zr1 64.00(9) . . . . ?
C32 C33 C34 Zr1 -122.91(14) . . . . ?
C33 C34 C35 C27 0.07(15) . . . . ?
Zr1 C34 C35 C27 -68.09(9) . . . . ?
C33 C34 C35 Zr1 68.15(10) . . . . ?
C28 C27 C35 C34 -0.18(15) . . . . ?
C26 C27 C35 C34 177.94(13) . . . . ?
Zr1 C27 C35 C34 69.77(9) . . . . ?
C28 C27 C35 Zr1 -69.95(9) . . . . ?
C26 C27 C35 Zr1 108.16(14) . . . . ?
C2 C1 N1 C11 -2.2(3) . . . . ?
Zr1 C1 N1 C11 173.76(16) . . . . ?
C2 C1 N1 Zr1 -175.94(16) . . . . ?
C14 C11 N1 C1 136.54(16) . . . . ?
C13 C11 N1 C1 -106.47(18) . . . . ?
C12 C11 N1 C1 14.8(2) . . . . ?
C14 C11 N1 Zr1 -55.5(2) . . . . ?
C13 C11 N1 Zr1 61.5(2) . . . . ?
C12 C11 N1 Zr1 -177.31(15) . . . . ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_AX1720
_database_code_depnum_ccdc_archive 'CCDC 1940868'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H96 N4 Zr3'
_chemical_formula_weight         1411.28

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7718(6)
_cell_length_b                   15.6210(9)
_cell_length_c                   20.8511(12)
_cell_angle_alpha                103.768(2)
_cell_angle_beta                 101.7318(19)
_cell_angle_gamma                91.398(2)
_cell_volume                     3326.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.58

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            123844
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.478
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16077
_reflns_number_gt                14674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+5.1850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16077
_refine_ls_number_parameters     900
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6498(2) 0.71937(14) 0.53336(11) 0.0255(4) Uani 1 1 d . . . . .
C2 C 0.5754(2) 0.63522(15) 0.53163(14) 0.0341(5) Uani 1 1 d . . . . .
H2A H 0.4957 0.6276 0.4967 0.041 Uiso 1 1 calc R U . . .
H2B H 0.5520 0.6408 0.5759 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6488(2) 0.55357(14) 0.51647(12) 0.0298(5) Uani 1 1 d . . . . .
C4 C 0.6520(2) 0.51273(15) 0.44920(13) 0.0330(5) Uani 1 1 d . . . . .
H4 H 0.6067 0.5359 0.4138 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7198(2) 0.43956(17) 0.43349(13) 0.0372(5) Uani 1 1 d . . . . .
H5 H 0.7221 0.4134 0.3877 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7843(2) 0.40446(16) 0.48439(14) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.8309 0.3540 0.4740 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7802(2) 0.44323(16) 0.55034(14) 0.0372(5) Uani 1 1 d . . . . .
H7 H 0.8238 0.4184 0.5851 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7142(2) 0.51793(15) 0.56776(12) 0.0327(5) Uani 1 1 d . . . . .
C9 C 0.7147(3) 0.5587(2) 0.64049(14) 0.0489(7) Uani 1 1 d . . . . .
H9A H 0.7493 0.6204 0.6525 0.073 Uiso 1 1 calc R U . . .
H9B H 0.7675 0.5259 0.6690 0.073 Uiso 1 1 calc R U . . .
H9C H 0.6275 0.5564 0.6475 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6231(3) 0.83694(16) 0.63811(13) 0.0379(5) Uani 1 1 d . . . . .
C11 C 0.5814(3) 0.92741(19) 0.63104(17) 0.0567(8) Uani 1 1 d . . . . .
H11A H 0.6517 0.9614 0.6229 0.085 Uiso 1 1 calc R U . . .
H11B H 0.5574 0.9591 0.6727 0.085 Uiso 1 1 calc R U . . .
H11C H 0.5083 0.9199 0.5930 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7395(3) 0.8467(2) 0.69531(13) 0.0539(8) Uani 1 1 d . . . . .
H12A H 0.7678 0.7882 0.6976 0.081 Uiso 1 1 calc R U . . .
H12B H 0.7178 0.8761 0.7382 0.081 Uiso 1 1 calc R U . . .
H12C H 0.8080 0.8823 0.6870 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5154(3) 0.7828(2) 0.65173(16) 0.0535(8) Uani 1 1 d . . . . .
H13A H 0.4482 0.7646 0.6106 0.080 Uiso 1 1 calc R U . . .
H13B H 0.4806 0.8189 0.6882 0.080 Uiso 1 1 calc R U . . .
H13C H 0.5485 0.7303 0.6650 0.080 Uiso 1 1 calc R U . . .
C14 C 0.8617(2) 0.93899(14) 0.57282(11) 0.0297(4) Uani 1 1 d . . . . .
C15 C 0.7847(2) 0.88446(14) 0.41552(11) 0.0291(4) Uani 1 1 d . . . . .
H15 H 0.8617 0.9190 0.4210 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6787(2) 0.91286(15) 0.44361(11) 0.0324(5) Uani 1 1 d . . . . .
H16 H 0.6724 0.9700 0.4709 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5850(2) 0.84236(16) 0.42433(11) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.4512(3) 0.8407(2) 0.43462(15) 0.0484(7) Uani 1 1 d . . . . .
H18A H 0.4195 0.9002 0.4383 0.058 Uiso 1 1 calc R U . . .
H18B H 0.4486 0.8231 0.4770 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3670(3) 0.7740(3) 0.37399(19) 0.0707(10) Uani 1 1 d . . . . .
H19A H 0.2809 0.7673 0.3829 0.085 Uiso 1 1 calc R U . . .
H19B H 0.3589 0.7973 0.3333 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4198(3) 0.6852(3) 0.36046(16) 0.0624(9) Uani 1 1 d . . . . .
H20A H 0.3607 0.6445 0.3221 0.075 Uiso 1 1 calc R U . . .
H20B H 0.4247 0.6610 0.4006 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5508(2) 0.68771(16) 0.34420(11) 0.0348(5) Uani 1 1 d . . . . .
H21A H 0.5936 0.6352 0.3534 0.042 Uiso 1 1 calc R U . . .
H21B H 0.5413 0.6845 0.2954 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6323(2) 0.76893(14) 0.38418(10) 0.0274(4) Uani 1 1 d . . . . .
C23 C 0.7554(2) 0.79557(14) 0.37789(10) 0.0268(4) Uani 1 1 d . . . . .
C24 C 0.8413(2) 0.73936(16) 0.33999(11) 0.0340(5) Uani 1 1 d . . . . .
H24A H 0.8430 0.7573 0.2977 0.041 Uiso 1 1 calc R U . . .
H24B H 0.8082 0.6766 0.3278 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9763(2) 0.74973(17) 0.38359(13) 0.0362(5) Uani 1 1 d . . . . .
H25A H 1.0285 0.7052 0.3617 0.043 Uiso 1 1 calc R U . . .
H25B H 1.0161 0.8092 0.3879 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9721(2) 0.73772(14) 0.45253(12) 0.0283(4) Uani 1 1 d . . . . .
C27 C 1.0309(2) 0.79487(14) 0.51530(12) 0.0285(4) Uani 1 1 d . . . . .
C28 C 1.1296(2) 0.87107(16) 0.52962(13) 0.0385(5) Uani 1 1 d D . . . .
H28A H 1.0911 0.9196 0.5114 0.046 Uiso 0.509(7) 1 calc R U P A 1
H28B H 1.2000 0.8516 0.5069 0.046 Uiso 0.509(7) 1 calc R U P A 1
H28C H 1.1771 0.8615 0.4929 0.046 Uiso 0.491(7) 1 calc R U P A 2
H28D H 1.0864 0.9263 0.5299 0.046 Uiso 0.491(7) 1 calc R U P A 2
C31 C 1.0571(3) 0.79887(18) 0.64151(14) 0.0465(7) Uani 1 1 d D . . . .
H31A H 1.0012 0.8421 0.6615 0.056 Uiso 0.509(7) 1 calc R U P A 1
H31B H 1.0627 0.7507 0.6652 0.056 Uiso 0.509(7) 1 calc R U P A 1
H31C H 1.1063 0.7542 0.6601 0.056 Uiso 0.491(7) 1 calc R U P A 2
H31D H 0.9897 0.8153 0.6672 0.056 Uiso 0.491(7) 1 calc R U P A 2
C32 C 0.9981(2) 0.76102(14) 0.56803(12) 0.0302(5) Uani 1 1 d . . . . .
C33 C 0.9194(2) 0.68302(14) 0.53742(12) 0.0295(4) Uani 1 1 d . . . . .
H33 H 0.8848 0.6458 0.5604 0.035 Uiso 1 1 calc R U . . .
C34 C 0.9004(2) 0.66924(14) 0.46654(12) 0.0284(4) Uani 1 1 d . . . . .
H34 H 0.8486 0.6223 0.4338 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1064(3) 0.04115(16) 0.90873(16) 0.0485(7) Uani 1 1 d . . . . .
H37 H 0.1680 0.0056 0.8912 0.058 Uiso 1 1 calc R U . . .
C38 C 0.1069(2) 0.07512(15) 0.97868(14) 0.0377(5) Uani 1 1 d . . . . .
H38 H 0.1689 0.0668 1.0158 0.045 Uiso 1 1 calc R U . . .
C39 C -0.0009(2) 0.12293(14) 0.98253(12) 0.0288(4) Uani 1 1 d . . . . .
C40 C -0.0529(2) 0.16405(17) 1.04319(13) 0.0375(5) Uani 1 1 d D . . . .
H40A H -0.0140 0.2252 1.0626 0.045 Uiso 0.588(5) 1 calc R U P B 1
H40B H -0.0291 0.1303 1.0779 0.045 Uiso 0.588(5) 1 calc R U P B 1
H40C H 0.0131 0.2051 1.0774 0.045 Uiso 0.412(5) 1 calc R U P B 2
H40D H -0.0800 0.1177 1.0637 0.045 Uiso 0.412(5) 1 calc R U P B 2
C43 C -0.1921(3) 0.1592(2) 0.90101(15) 0.0496(7) Uani 1 1 d D . . . .
H43A H -0.2588 0.1110 0.8773 0.059 Uiso 0.588(5) 1 calc R U P B 1
H43B H -0.1885 0.1993 0.8710 0.059 Uiso 0.588(5) 1 calc R U P B 1
H43C H -0.2437 0.1227 0.8579 0.059 Uiso 0.412(5) 1 calc R U P B 2
H43D H -0.1782 0.2196 0.8953 0.059 Uiso 0.412(5) 1 calc R U P B 2
C44 C -0.0654(2) 0.12100(15) 0.91606(12) 0.0342(5) Uani 1 1 d . . . . .
C45 C -0.0004(3) 0.06887(17) 0.86998(14) 0.0442(7) Uani 1 1 d . . . . .
C46 C -0.0421(4) 0.0499(3) 0.79385(16) 0.0750(13) Uani 1 1 d . . . . .
H46A H -0.1285 0.0193 0.7796 0.090 Uiso 1 1 calc R U . . .
H46B H 0.0162 0.0097 0.7729 0.090 Uiso 1 1 calc R U . . .
C47 C -0.0432(3) 0.1333(3) 0.76848(14) 0.0694(11) Uani 1 1 d . . . . .
H47A H -0.0452 0.1176 0.7194 0.083 Uiso 1 1 calc R U . . .
H47B H -0.1206 0.1638 0.7756 0.083 Uiso 1 1 calc R U . . .
C48 C 0.0731(2) 0.1945(2) 0.80538(11) 0.0412(6) Uani 1 1 d . . . . .
C49 C 0.2017(2) 0.17293(17) 0.80883(11) 0.0350(5) Uani 1 1 d . . . . .
C50 C 0.2521(3) 0.0905(2) 0.77223(15) 0.0565(8) Uani 1 1 d D . . . .
H50A H 0.2614 0.0473 0.8005 0.068 Uiso 0.618(6) 1 calc R U P C 1
H50B H 0.1904 0.0634 0.7295 0.068 Uiso 0.618(6) 1 calc R U P C 1
H50C H 0.2249 0.0823 0.7227 0.068 Uiso 0.382(6) 1 calc R U P C 2
H50D H 0.2190 0.0381 0.7843 0.068 Uiso 0.382(6) 1 calc R U P C 2
C53 C 0.4219(2) 0.25554(18) 0.85060(12) 0.0376(5) Uani 1 1 d D . . . .
H53A H 0.4669 0.2799 0.8982 0.045 Uiso 0.618(6) 1 calc R U P C 1
H53B H 0.4436 0.2954 0.8233 0.045 Uiso 0.618(6) 1 calc R U P C 1
H53C H 0.4651 0.2470 0.8951 0.045 Uiso 0.382(6) 1 calc R U P C 2
H53D H 0.4482 0.3160 0.8489 0.045 Uiso 0.382(6) 1 calc R U P C 2
C54 C 0.2809(2) 0.24885(15) 0.84580(10) 0.0280(4) Uani 1 1 d . . . . .
C55 C 0.2029(2) 0.31576(16) 0.86747(11) 0.0300(4) Uani 1 1 d . . . . .
H55 H 0.2315 0.3736 0.8945 0.036 Uiso 1 1 calc R U . . .
C56 C 0.0751(2) 0.28239(19) 0.84218(12) 0.0384(6) Uani 1 1 d . . . . .
H56 H 0.0027 0.3140 0.8489 0.046 Uiso 1 1 calc R U . . .
C57 C 0.3051(2) 0.30703(18) 1.18666(11) 0.0346(5) Uani 1 1 d . . . . .
H57 H 0.2451 0.3472 1.2003 0.042 Uiso 1 1 calc R U . . .
C58 C 0.2769(2) 0.21897(17) 1.14663(12) 0.0361(5) Uani 1 1 d . . . . .
H58 H 0.1942 0.1901 1.1283 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3921(2) 0.18158(17) 1.13860(12) 0.0346(5) Uani 1 1 d . . . . .
C60 C 0.4158(3) 0.08781(18) 1.10649(15) 0.0459(6) Uani 1 1 d . . . . .
H60A H 0.3627 0.0694 1.0601 0.055 Uiso 1 1 calc R U . . .
H60B H 0.3903 0.0480 1.1329 0.055 Uiso 1 1 calc R U . . .
C61 C 0.5574(3) 0.0784(2) 1.10341(19) 0.0649(9) Uani 1 1 d . . . . .
H61A H 0.5745 0.0152 1.0960 0.078 Uiso 1 1 calc R U . . .
H61B H 0.5744 0.0991 1.0645 0.078 Uiso 1 1 calc R U . . .
C62 C 0.6435(3) 0.1290(2) 1.1654(2) 0.0679(10) Uani 1 1 d . . . . .
H62A H 0.7322 0.1180 1.1618 0.082 Uiso 1 1 calc R U . . .
H62B H 0.6270 0.1073 1.2040 0.082 Uiso 1 1 calc R U . . .
C63 C 0.6302(2) 0.2281(2) 1.18005(13) 0.0430(6) Uani 1 1 d . . . . .
H63A H 0.6764 0.2566 1.2267 0.052 Uiso 1 1 calc R U . . .
H63B H 0.6684 0.2533 1.1486 0.052 Uiso 1 1 calc R U . . .
C64 C 0.4918(2) 0.24670(17) 1.17201(11) 0.0332(5) Uani 1 1 d . . . . .
C65 C 0.4391(2) 0.32440(17) 1.20267(10) 0.0323(5) Uani 1 1 d . . . . .
C66 C 0.5158(3) 0.40821(19) 1.24404(12) 0.0427(6) Uani 1 1 d . . . . .
H66A H 0.5729 0.3960 1.2840 0.051 Uiso 1 1 calc R U . . .
H66B H 0.4578 0.4524 1.2604 0.051 Uiso 1 1 calc R U . . .
C67 C 0.5955(2) 0.44629(19) 1.20280(13) 0.0412(6) Uani 1 1 d . . . . .
H67A H 0.6264 0.5082 1.2266 0.049 Uiso 1 1 calc R U . . .
H67B H 0.6705 0.4117 1.1985 0.049 Uiso 1 1 calc R U . . .
C68 C 0.5178(2) 0.44339(15) 1.13373(12) 0.0307(5) Uani 1 1 d . . . . .
C69 C 0.5446(2) 0.40185(15) 1.07008(12) 0.0305(5) Uani 1 1 d . . . . .
H69 H 0.6172 0.3706 1.0632 0.037 Uiso 1 1 calc R U . . .
C70 C 0.4440(2) 0.41518(14) 1.01863(12) 0.0283(4) Uani 1 1 d . . . . .
H70 H 0.4375 0.3940 0.9713 0.034 Uiso 1 1 calc R U . . .
C71 C 0.3553(2) 0.46530(14) 1.04984(12) 0.0277(4) Uani 1 1 d . . . . .
C72 C 0.2419(2) 0.50707(15) 1.01888(13) 0.0324(5) Uani 1 1 d . . . . .
H72A H 0.1861 0.4615 0.9825 0.039 Uiso 1 1 calc R U . . .
H72B H 0.2709 0.5527 0.9983 0.039 Uiso 1 1 calc R U . . .
C73 C 0.1660(2) 0.54951(17) 1.07111(14) 0.0396(5) Uani 1 1 d . . . . .
H73A H 0.1076 0.5898 1.0524 0.047 Uiso 1 1 calc R U . . .
H73B H 0.1139 0.5028 1.0806 0.047 Uiso 1 1 calc R U . . .
C74 C 0.2532(3) 0.60112(18) 1.13661(16) 0.0473(7) Uani 1 1 d . . . . .
H74A H 0.3084 0.6458 1.1268 0.057 Uiso 1 1 calc R U . . .
H74B H 0.2013 0.6326 1.1676 0.057 Uiso 1 1 calc R U . . .
C75 C 0.3351(2) 0.54006(17) 1.17066(13) 0.0396(6) Uani 1 1 d . . . . .
H75A H 0.4001 0.5756 1.2090 0.047 Uiso 1 1 calc R U . . .
H75B H 0.2816 0.5031 1.1886 0.047 Uiso 1 1 calc R U . . .
C76 C 0.3997(2) 0.48135(14) 1.12055(12) 0.0294(4) Uani 1 1 d . . . . .
C77 C 0.9369(3) 0.53319(18) 0.24080(15) 0.0454(6) Uani 1 1 d . . . . .
H77 H 0.9305 0.5950 0.2464 0.054 Uiso 1 1 calc R U . . .
C78 C 0.9365(3) 0.4967(2) 0.29429(15) 0.0486(7) Uani 1 1 d . . . . .
H78 H 0.9302 0.5332 0.3368 0.058 Uiso 1 1 calc R U . . .
C79 C 0.9453(3) 0.4077(2) 0.2865(2) 0.0610(9) Uani 1 1 d . . . . .
H79 H 0.9442 0.3824 0.3235 0.073 Uiso 1 1 calc R U . . .
C80 C 0.9556(3) 0.3548(2) 0.2249(2) 0.0669(10) Uani 1 1 d . . . . .
H80 H 0.9623 0.2930 0.2195 0.080 Uiso 1 1 calc R U . . .
C81 C 0.9564(3) 0.3918(2) 0.1712(2) 0.0626(9) Uani 1 1 d . . . . .
H81 H 0.9638 0.3556 0.1287 0.075 Uiso 1 1 calc R U . . .
C82 C 0.9464(3) 0.4810(2) 0.17898(16) 0.0528(7) Uani 1 1 d . . . . .
H82 H 0.9461 0.5065 0.1419 0.063 Uiso 1 1 calc R U . . .
N1 N 0.66490(18) 0.79515(12) 0.57454(9) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.8978(2) 1.00940(14) 0.60293(11) 0.0437(5) Uani 1 1 d . . . . .
Zr1 Zr 0.78702(2) 0.80070(2) 0.50119(2) 0.02073(5) Uani 1 1 d . . . . .
Zr2 Zr 0.15202(2) 0.20000(2) 0.92707(2) 0.02639(5) Uani 1 1 d . . . . .
Zr3 Zr 0.36376(2) 0.31238(2) 1.07967(2) 0.02545(5) Uani 1 1 d . . . . .
C29A C 1.1816(7) 0.9045(4) 0.60592(19) 0.0466(14) Uani 0.509(7) 1 d D U P A 1
H29A H 1.2694 0.9303 0.6122 0.056 Uiso 0.509(7) 1 calc R U P A 1
H29B H 1.1309 0.9538 0.6224 0.056 Uiso 0.509(7) 1 calc R U P A 1
C30A C 1.1866(4) 0.8434(4) 0.6528(3) 0.0486(13) Uani 0.509(7) 1 d D U P A 1
H30A H 1.2484 0.7988 0.6434 0.058 Uiso 0.509(7) 1 calc R U P A 1
H30B H 1.2139 0.8778 0.7004 0.058 Uiso 0.509(7) 1 calc R U P A 1
C41A C -0.1952(3) 0.1658(3) 1.0262(2) 0.0449(10) Uani 0.588(5) 1 d D U P B 1
H41A H -0.2258 0.1992 1.0659 0.054 Uiso 0.588(5) 1 calc R U P B 1
H41B H -0.2363 0.1050 1.0123 0.054 Uiso 0.588(5) 1 calc R U P B 1
C42A C -0.2260(5) 0.2113(3) 0.96806(19) 0.0446(10) Uani 0.588(5) 1 d D U P B 1
H42A H -0.1792 0.2703 0.9823 0.053 Uiso 0.588(5) 1 calc R U P B 1
H42B H -0.3180 0.2201 0.9592 0.053 Uiso 0.588(5) 1 calc R U P B 1
C51A C 0.3781(3) 0.1101(3) 0.7567(2) 0.0496(11) Uani 0.618(6) 1 d D U P C 1
H51A H 0.3684 0.1459 0.7230 0.060 Uiso 0.618(6) 1 calc R U P C 1
H51B H 0.4154 0.0545 0.7385 0.060 Uiso 0.618(6) 1 calc R U P C 1
C52A C 0.4628(4) 0.1613(3) 0.8235(2) 0.0501(11) Uani 0.618(6) 1 d D U P C 1
H52A H 0.5512 0.1664 0.8174 0.060 Uiso 0.618(6) 1 calc R U P C 1
H52B H 0.4621 0.1273 0.8579 0.060 Uiso 0.618(6) 1 calc R U P C 1
C29B C 1.2217(5) 0.8815(6) 0.5960(2) 0.0511(14) Uani 0.491(7) 1 d D U P A 2
H29C H 1.2744 0.9381 0.6079 0.061 Uiso 0.491(7) 1 calc R U P A 2
H29D H 1.2787 0.8326 0.5933 0.061 Uiso 0.491(7) 1 calc R U P A 2
C30B C 1.1444(5) 0.8800(4) 0.6486(3) 0.0492(13) Uani 0.491(7) 1 d D U P A 2
H30C H 1.0914 0.9311 0.6507 0.059 Uiso 0.491(7) 1 calc R U P A 2
H30D H 1.2046 0.8904 0.6929 0.059 Uiso 0.491(7) 1 calc R U P A 2
C41B C -0.1689(5) 0.2153(4) 1.0192(3) 0.0462(13) Uani 0.412(5) 1 d D U P B 2
H41C H -0.2140 0.2332 1.0567 0.055 Uiso 0.412(5) 1 calc R U P B 2
H41D H -0.1369 0.2699 1.0097 0.055 Uiso 0.412(5) 1 calc R U P B 2
C42B C -0.2645(6) 0.1630(6) 0.9563(2) 0.0521(14) Uani 0.412(5) 1 d D U P B 2
H42C H -0.2871 0.1030 0.9604 0.062 Uiso 0.412(5) 1 calc R U P B 2
H42D H -0.3430 0.1941 0.9481 0.062 Uiso 0.412(5) 1 calc R U P B 2
C51B C 0.4003(4) 0.1013(5) 0.7938(4) 0.0557(15) Uani 0.382(6) 1 d D U P C 2
H51C H 0.4248 0.0905 0.8395 0.067 Uiso 0.382(6) 1 calc R U P C 2
H51D H 0.4341 0.0541 0.7626 0.067 Uiso 0.382(6) 1 calc R U P C 2
C52B C 0.4673(7) 0.1897(4) 0.7956(3) 0.0478(14) Uani 0.382(6) 1 d D U P C 2
H52C H 0.5609 0.1879 0.8070 0.057 Uiso 0.382(6) 1 calc R U P C 2
H52D H 0.4425 0.2050 0.7516 0.057 Uiso 0.382(6) 1 calc R U P C 2
C35A C 0.1672(4) 0.3185(3) 1.0315(2) 0.0201(8) Uani 0.749(6) 1 d . . P D 1
N3A N 0.0656(3) 0.31715(15) 0.99650(12) 0.0238(6) Uani 0.749(6) 1 d . . P D 1
C36A C 0.3493(4) 0.1923(3) 0.9747(2) 0.0237(8) Uani 0.749(6) 1 d . . P D 1
N4A N 0.4548(3) 0.20213(16) 1.00590(12) 0.0277(7) Uani 0.749(6) 1 d . . P D 1
C35B C 0.1377(13) 0.2985(7) 1.0090(6) 0.017(3) Uani 0.251(6) 1 d . U P D 2
N3B N 0.1360(6) 0.3521(5) 1.0605(4) 0.0208(18) Uani 0.251(6) 1 d . . P D 2
C36B C 0.3753(12) 0.2099(7) 0.9997(6) 0.016(3) Uani 0.251(6) 1 d . U P D 2
N4B N 0.3731(7) 0.1485(6) 0.9528(4) 0.0242(19) Uani 0.251(6) 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.271(3) . ?
C1 C2 1.512(3) . ?
C1 Zr1 2.229(2) . ?
C2 C3 1.520(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.395(3) . ?
C3 C4 1.404(3) . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.497(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.494(3) . ?
C10 C12 1.522(4) . ?
C10 C11 1.524(4) . ?
C10 C13 1.530(4) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.143(3) . ?
C14 Zr1 2.331(2) . ?
C15 C23 1.415(3) . ?
C15 C16 1.420(3) . ?
C15 Zr1 2.449(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 Zr1 2.531(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.422(3) . ?
C17 C18 1.500(3) . ?
C17 Zr1 2.622(2) . ?
C18 C19 1.539(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.498(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.490(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.420(3) . ?
C22 Zr1 2.590(2) . ?
C23 C24 1.503(3) . ?
C23 Zr1 2.505(2) . ?
C24 C25 1.533(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.503(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.411(3) . ?
C26 C34 1.423(3) . ?
C26 Zr1 2.533(2) . ?
C27 C32 1.428(3) . ?
C27 C28 1.509(3) . ?
C27 Zr1 2.590(2) . ?
C28 C29B 1.501(4) . ?
C28 C29A 1.531(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C31 C30A 1.492(4) . ?
C31 C32 1.502(3) . ?
C31 C30B 1.519(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 C33 1.403(3) . ?
C32 Zr1 2.586(2) . ?
C33 C34 1.413(3) . ?
C33 Zr1 2.517(2) . ?
C33 H33 0.9500 . ?
C34 Zr1 2.451(2) . ?
C34 H34 0.9500 . ?
C37 C45 1.406(4) . ?
C37 C38 1.427(4) . ?
C37 Zr2 2.441(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(3) . ?
C38 Zr2 2.523(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.411(3) . ?
C39 C40 1.498(3) . ?
C39 Zr2 2.615(2) . ?
C40 C41A 1.504(3) . ?
C40 C41B 1.561(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C43 C44 1.507(4) . ?
C43 C42B 1.509(4) . ?
C43 C42A 1.559(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C44 C45 1.416(3) . ?
C44 Zr2 2.562(2) . ?
C45 C46 1.513(4) . ?
C45 Zr2 2.488(2) . ?
C46 C47 1.519(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.508(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C56 1.402(4) . ?
C48 C49 1.425(4) . ?
C48 Zr2 2.487(2) . ?
C49 C54 1.406(3) . ?
C49 C50 1.507(4) . ?
C49 Zr2 2.568(2) . ?
C50 C51A 1.499(4) . ?
C50 C51B 1.561(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C53 C54 1.501(3) . ?
C53 C52B 1.517(4) . ?
C53 C52A 1.554(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C54 C55 1.405(3) . ?
C54 Zr2 2.627(2) . ?
C55 C56 1.409(3) . ?
C55 Zr2 2.532(2) . ?
C55 H55 0.9500 . ?
C56 Zr2 2.453(2) . ?
C56 H56 0.9500 . ?
C57 C65 1.418(3) . ?
C57 C58 1.418(4) . ?
C57 Zr3 2.458(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.408(3) . ?
C58 Zr3 2.528(2) . ?
C58 H58 0.9500 . ?
C59 C64 1.407(4) . ?
C59 C60 1.510(4) . ?
C59 Zr3 2.617(2) . ?
C60 C61 1.549(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.465(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.520(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.509(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.420(3) . ?
C64 Zr3 2.567(2) . ?
C65 C66 1.504(4) . ?
C65 Zr3 2.488(2) . ?
C66 C67 1.533(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.501(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C76 1.420(3) . ?
C68 C69 1.422(3) . ?
C68 Zr3 2.487(2) . ?
C69 C70 1.418(3) . ?
C69 Zr3 2.438(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.413(3) . ?
C70 Zr3 2.510(2) . ?
C70 H70 0.9500 . ?
C71 C76 1.413(3) . ?
C71 C72 1.500(3) . ?
C71 Zr3 2.607(2) . ?
C72 C73 1.530(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.521(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.517(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.512(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 Zr3 2.567(2) . ?
C77 C78 1.368(4) . ?
C77 C82 1.377(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.369(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.380(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.379(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.372(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
N1 Zr1 2.2254(17) . ?
Zr2 C35B 2.044(11) . ?
Zr2 C36A 2.174(4) . ?
Zr2 N3A 2.384(3) . ?
Zr2 C35A 2.473(5) . ?
Zr2 N4B 2.527(8) . ?
Zr2 C36B 2.548(13) . ?
Zr3 C36B 2.045(11) . ?
Zr3 C35A 2.166(4) . ?
Zr3 N4A 2.394(3) . ?
Zr3 C36A 2.496(5) . ?
Zr3 N3B 2.521(7) . ?
Zr3 C35B 2.552(13) . ?
C29A C30A 1.514(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C41A C42A 1.530(4) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C51A C52A 1.526(4) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C29B C30B 1.510(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C41B C42B 1.532(4) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C51B C52B 1.532(4) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C35A N3A 1.182(5) . ?
C36A N4A 1.176(5) . ?
C35B N3B 1.198(13) . ?
C36B N4B 1.192(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 131.4(2) . . ?
N1 C1 Zr1 73.28(12) . . ?
C2 C1 Zr1 155.06(16) . . ?
C1 C2 C3 113.06(18) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C8 C3 C4 118.7(2) . . ?
C8 C3 C2 121.8(2) . . ?
C4 C3 C2 119.5(2) . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C3 118.8(2) . . ?
C7 C8 C9 120.0(2) . . ?
C3 C8 C9 121.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C12 106.2(2) . . ?
N1 C10 C11 106.2(2) . . ?
C12 C10 C11 110.5(3) . . ?
N1 C10 C13 113.7(2) . . ?
C12 C10 C13 109.5(2) . . ?
C11 C10 C13 110.6(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 Zr1 174.0(2) . . ?
C23 C15 C16 107.9(2) . . ?
C23 C15 Zr1 75.59(12) . . ?
C16 C15 Zr1 76.61(12) . . ?
C23 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Zr1 C15 H15 114.1 . . ?
C17 C16 C15 108.5(2) . . ?
C17 C16 Zr1 77.86(13) . . ?
C15 C16 Zr1 70.31(12) . . ?
C17 C16 H16 125.7 . . ?
C15 C16 H16 125.7 . . ?
Zr1 C16 H16 117.9 . . ?
C16 C17 C22 107.9(2) . . ?
C16 C17 C18 129.5(2) . . ?
C22 C17 C18 122.3(2) . . ?
C16 C17 Zr1 70.65(13) . . ?
C22 C17 Zr1 72.91(12) . . ?
C18 C17 Zr1 127.21(17) . . ?
C17 C18 C19 108.7(2) . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C18 112.4(3) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 113.3(3) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 112.8(2) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C17 108.08(19) . . ?
C23 C22 C21 127.5(2) . . ?
C17 C22 C21 123.0(2) . . ?
C23 C22 Zr1 70.58(12) . . ?
C17 C22 Zr1 75.44(12) . . ?
C21 C22 Zr1 130.60(15) . . ?
C15 C23 C22 107.60(19) . . ?
C15 C23 C24 125.8(2) . . ?
C22 C23 C24 126.6(2) . . ?
C15 C23 Zr1 71.24(12) . . ?
C22 C23 Zr1 77.11(12) . . ?
C24 C23 Zr1 116.12(15) . . ?
C23 C24 C25 110.22(19) . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 109.95(18) . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C27 C26 C34 107.1(2) . . ?
C27 C26 C25 126.8(2) . . ?
C34 C26 C25 126.0(2) . . ?
C27 C26 Zr1 76.24(12) . . ?
C34 C26 Zr1 70.26(12) . . ?
C25 C26 Zr1 115.81(15) . . ?
C26 C27 C32 108.60(19) . . ?
C26 C27 C28 128.7(2) . . ?
C32 C27 C28 122.0(2) . . ?
C26 C27 Zr1 71.81(12) . . ?
C32 C27 Zr1 73.85(12) . . ?
C28 C27 Zr1 127.88(15) . . ?
C29B C28 C27 112.5(3) . . ?
C27 C28 C29A 110.2(3) . . ?
C27 C28 H28A 109.6 . . ?
C29A C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29A C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29B C28 H28C 109.1 . . ?
C27 C28 H28C 109.1 . . ?
C29B C28 H28D 109.1 . . ?
C27 C28 H28D 109.1 . . ?
H28C C28 H28D 107.8 . . ?
C30A C31 C32 113.0(3) . . ?
C32 C31 C30B 109.1(3) . . ?
C30A C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30A C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31C 109.9 . . ?
C30B C31 H31C 109.9 . . ?
C32 C31 H31D 109.9 . . ?
C30B C31 H31D 109.9 . . ?
H31C C31 H31D 108.3 . . ?
C33 C32 C27 107.5(2) . . ?
C33 C32 C31 129.0(2) . . ?
C27 C32 C31 123.0(2) . . ?
C33 C32 Zr1 71.34(12) . . ?
C27 C32 Zr1 74.12(12) . . ?
C31 C32 Zr1 126.90(17) . . ?
C32 C33 C34 108.4(2) . . ?
C32 C33 Zr1 76.77(12) . . ?
C34 C33 Zr1 70.92(12) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 H33 125.8 . . ?
Zr1 C33 H33 118.4 . . ?
C33 C34 C26 108.38(19) . . ?
C33 C34 Zr1 76.07(12) . . ?
C26 C34 Zr1 76.60(12) . . ?
C33 C34 H34 125.8 . . ?
C26 C34 H34 125.8 . . ?
Zr1 C34 H34 113.8 . . ?
C45 C37 C38 108.8(2) . . ?
C45 C37 Zr2 75.28(15) . . ?
C38 C37 Zr2 76.47(13) . . ?
C45 C37 H37 125.6 . . ?
C38 C37 H37 125.6 . . ?
Zr2 C37 H37 114.8 . . ?
C39 C38 C37 107.3(2) . . ?
C39 C38 Zr2 77.83(13) . . ?
C37 C38 Zr2 70.16(14) . . ?
C39 C38 H38 126.3 . . ?
C37 C38 H38 126.3 . . ?
Zr2 C38 H38 117.7 . . ?
C38 C39 C44 108.1(2) . . ?
C38 C39 C40 129.3(2) . . ?
C44 C39 C40 122.3(2) . . ?
C38 C39 Zr2 70.58(13) . . ?
C44 C39 Zr2 72.12(13) . . ?
C40 C39 Zr2 127.07(14) . . ?
C39 C40 C41A 112.2(3) . . ?
C39 C40 C41B 107.7(3) . . ?
C39 C40 H40A 109.2 . . ?
C41A C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41A C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C39 C40 H40C 110.2 . . ?
C41B C40 H40C 110.2 . . ?
C39 C40 H40D 110.2 . . ?
C41B C40 H40D 110.2 . . ?
H40C C40 H40D 108.5 . . ?
C44 C43 C42B 112.3(4) . . ?
C44 C43 C42A 110.0(3) . . ?
C44 C43 H43A 109.7 . . ?
C42A C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C42A C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43C 109.1 . . ?
C42B C43 H43C 109.1 . . ?
C44 C43 H43D 109.1 . . ?
C42B C43 H43D 109.1 . . ?
H43C C43 H43D 107.9 . . ?
C39 C44 C45 108.8(2) . . ?
C39 C44 C43 122.4(2) . . ?
C45 C44 C43 128.3(2) . . ?
C39 C44 Zr2 76.26(13) . . ?
C45 C44 Zr2 70.86(13) . . ?
C43 C44 Zr2 125.67(17) . . ?
C37 C45 C44 106.9(2) . . ?
C37 C45 C46 128.6(3) . . ?
C44 C45 C46 124.5(3) . . ?
C37 C45 Zr2 71.59(14) . . ?
C44 C45 Zr2 76.62(13) . . ?
C46 C45 Zr2 116.91(19) . . ?
C45 C46 C47 112.4(2) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 110.5(3) . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C56 C48 C49 107.5(2) . . ?
C56 C48 C47 126.6(3) . . ?
C49 C48 C47 125.8(3) . . ?
C56 C48 Zr2 72.18(13) . . ?
C49 C48 Zr2 76.79(13) . . ?
C47 C48 Zr2 117.06(18) . . ?
C54 C49 C48 108.0(2) . . ?
C54 C49 C50 122.6(2) . . ?
C48 C49 C50 128.8(2) . . ?
C54 C49 Zr2 76.63(12) . . ?
C48 C49 Zr2 70.52(12) . . ?
C50 C49 Zr2 125.77(18) . . ?
C51A C50 C49 111.6(3) . . ?
C49 C50 C51B 107.9(4) . . ?
C51A C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C51A C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C49 C50 H50C 110.1 . . ?
C51B C50 H50C 110.1 . . ?
C49 C50 H50D 110.1 . . ?
C51B C50 H50D 110.1 . . ?
H50C C50 H50D 108.4 . . ?
C54 C53 C52B 114.8(3) . . ?
C54 C53 C52A 108.2(3) . . ?
C54 C53 H53A 110.1 . . ?
C52A C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
C52A C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53C 108.6 . . ?
C52B C53 H53C 108.6 . . ?
C54 C53 H53D 108.6 . . ?
C52B C53 H53D 108.6 . . ?
H53C C53 H53D 107.5 . . ?
C55 C54 C49 107.9(2) . . ?
C55 C54 C53 128.6(2) . . ?
C49 C54 C53 123.0(2) . . ?
C55 C54 Zr2 70.51(12) . . ?
C49 C54 Zr2 71.99(12) . . ?
C53 C54 Zr2 129.46(14) . . ?
C54 C55 C56 108.3(2) . . ?
C54 C55 Zr2 77.95(13) . . ?
C56 C55 Zr2 70.50(13) . . ?
C54 C55 H55 125.9 . . ?
C56 C55 H55 125.9 . . ?
Zr2 C55 H55 117.6 . . ?
C48 C56 C55 108.3(2) . . ?
C48 C56 Zr2 74.85(15) . . ?
C55 C56 Zr2 76.72(13) . . ?
C48 C56 H56 125.9 . . ?
C55 C56 H56 125.9 . . ?
Zr2 C56 H56 114.8 . . ?
C65 C57 C58 107.7(2) . . ?
C65 C57 Zr3 74.50(12) . . ?
C58 C57 Zr3 76.19(13) . . ?
C65 C57 H57 126.1 . . ?
C58 C57 H57 126.1 . . ?
Zr3 C57 H57 115.4 . . ?
C59 C58 C57 108.4(2) . . ?
C59 C58 Zr3 77.66(13) . . ?
C57 C58 Zr3 70.79(13) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Zr3 C58 H58 117.7 . . ?
C64 C59 C58 107.8(2) . . ?
C64 C59 C60 122.3(2) . . ?
C58 C59 C60 129.7(2) . . ?
C64 C59 Zr3 72.31(13) . . ?
C58 C59 Zr3 70.63(13) . . ?
C60 C59 Zr3 126.53(16) . . ?
C59 C60 C61 111.8(3) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C62 C61 C60 112.2(3) . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C63 113.8(3) . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C63 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 110.4(3) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C59 C64 C65 108.6(2) . . ?
C59 C64 C63 122.9(2) . . ?
C65 C64 C63 128.0(2) . . ?
C59 C64 Zr3 76.23(13) . . ?
C65 C64 Zr3 70.62(12) . . ?
C63 C64 Zr3 125.83(16) . . ?
C57 C65 C64 107.4(2) . . ?
C57 C65 C66 128.1(2) . . ?
C64 C65 C66 124.5(2) . . ?
C57 C65 Zr3 72.19(12) . . ?
C64 C65 Zr3 76.81(12) . . ?
C66 C65 Zr3 116.83(16) . . ?
C65 C66 C67 111.6(2) . . ?
C65 C66 H66A 109.3 . . ?
C67 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
C67 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
C68 C67 C66 110.5(2) . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C66 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C76 C68 C69 107.1(2) . . ?
C76 C68 C67 125.1(2) . . ?
C69 C68 C67 127.8(2) . . ?
C76 C68 Zr3 76.79(12) . . ?
C69 C68 Zr3 71.34(12) . . ?
C67 C68 Zr3 116.58(17) . . ?
C70 C69 C68 108.1(2) . . ?
C70 C69 Zr3 76.12(12) . . ?
C68 C69 Zr3 75.12(12) . . ?
C70 C69 H69 125.9 . . ?
C68 C69 H69 125.9 . . ?
Zr3 C69 H69 115.0 . . ?
C71 C70 C69 108.3(2) . . ?
C71 C70 Zr3 77.79(12) . . ?
C69 C70 Zr3 70.60(12) . . ?
C71 C70 H70 125.9 . . ?
C69 C70 H70 125.9 . . ?
Zr3 C70 H70 117.6 . . ?
C76 C71 C70 107.6(2) . . ?
C76 C71 C72 122.3(2) . . ?
C70 C71 C72 129.6(2) . . ?
C76 C71 Zr3 72.59(12) . . ?
C70 C71 Zr3 70.21(12) . . ?
C72 C71 Zr3 128.62(14) . . ?
C71 C72 C73 111.9(2) . . ?
C71 C72 H72A 109.2 . . ?
C73 C72 H72A 109.2 . . ?
C71 C72 H72B 109.2 . . ?
C73 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C74 C73 C72 111.4(2) . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C72 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
C75 C74 C73 111.0(2) . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 110.1(2) . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.2 . . ?
C71 C76 C68 108.8(2) . . ?
C71 C76 C75 122.7(2) . . ?
C68 C76 C75 128.1(2) . . ?
C71 C76 Zr3 75.72(12) . . ?
C68 C76 Zr3 70.62(12) . . ?
C75 C76 Zr3 125.86(16) . . ?
C78 C77 C82 120.5(3) . . ?
C78 C77 H77 119.8 . . ?
C82 C77 H77 119.8 . . ?
C77 C78 C79 120.0(3) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.1(3) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 119.7(3) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 C80 120.1(3) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C77 119.7(3) . . ?
C81 C82 H82 120.2 . . ?
C77 C82 H82 120.2 . . ?
C1 N1 C10 136.43(19) . . ?
C1 N1 Zr1 73.57(12) . . ?
C10 N1 Zr1 149.62(15) . . ?
N1 Zr1 C1 33.15(7) . . ?
N1 Zr1 C14 84.42(7) . . ?
C1 Zr1 C14 117.29(8) . . ?
N1 Zr1 C15 133.51(7) . . ?
C1 Zr1 C15 138.04(8) . . ?
C14 Zr1 C15 81.27(7) . . ?
N1 Zr1 C34 116.55(7) . . ?
C1 Zr1 C34 89.92(7) . . ?
C14 Zr1 C34 130.48(8) . . ?
C15 Zr1 C34 106.21(8) . . ?
N1 Zr1 C23 137.11(7) . . ?
C1 Zr1 C23 118.02(8) . . ?
C14 Zr1 C23 114.20(7) . . ?
C15 Zr1 C23 33.17(7) . . ?
C34 Zr1 C23 81.48(7) . . ?
N1 Zr1 C33 91.78(7) . . ?
C1 Zr1 C33 76.96(7) . . ?
C14 Zr1 C33 110.21(8) . . ?
C15 Zr1 C33 134.65(8) . . ?
C34 Zr1 C33 33.01(8) . . ?
C23 Zr1 C33 114.41(7) . . ?
N1 Zr1 C16 100.43(7) . . ?
C1 Zr1 C16 112.11(8) . . ?
C14 Zr1 C16 74.01(8) . . ?
C15 Zr1 C16 33.08(8) . . ?
C34 Zr1 C16 135.52(8) . . ?
C23 Zr1 C16 54.16(7) . . ?
C33 Zr1 C16 167.49(8) . . ?
N1 Zr1 C26 145.95(7) . . ?
C1 Zr1 C26 123.05(7) . . ?
C14 Zr1 C26 106.65(8) . . ?
C15 Zr1 C26 80.47(8) . . ?
C34 Zr1 C26 33.14(7) . . ?
C23 Zr1 C26 68.23(7) . . ?
C33 Zr1 C26 54.19(7) . . ?
C16 Zr1 C26 113.52(8) . . ?
N1 Zr1 C32 99.00(7) . . ?
C1 Zr1 C32 99.61(7) . . ?
C14 Zr1 C32 79.99(8) . . ?
C15 Zr1 C32 121.36(8) . . ?
C34 Zr1 C32 53.86(7) . . ?
C23 Zr1 C32 121.42(8) . . ?
C33 Zr1 C32 31.89(7) . . ?
C16 Zr1 C32 145.61(8) . . ?
C26 Zr1 C32 53.52(8) . . ?
N1 Zr1 C22 105.29(7) . . ?
C1 Zr1 C22 87.78(7) . . ?
C14 Zr1 C22 126.88(7) . . ?
C15 Zr1 C22 53.92(7) . . ?
C34 Zr1 C22 92.15(7) . . ?
C23 Zr1 C22 32.31(7) . . ?
C33 Zr1 C22 121.23(7) . . ?
C16 Zr1 C22 52.92(7) . . ?
C26 Zr1 C22 93.67(7) . . ?
C32 Zr1 C22 144.83(7) . . ?
N1 Zr1 C27 129.87(7) . . ?
C1 Zr1 C27 129.35(7) . . ?
C14 Zr1 C27 78.02(8) . . ?
C15 Zr1 C27 89.73(8) . . ?
C34 Zr1 C27 53.69(7) . . ?
C23 Zr1 C27 92.62(7) . . ?
C33 Zr1 C27 53.10(7) . . ?
C16 Zr1 C27 118.54(8) . . ?
C26 Zr1 C27 31.95(7) . . ?
C32 Zr1 C27 32.03(7) . . ?
C22 Zr1 C27 122.85(7) . . ?
C36A Zr2 N3A 109.00(14) . . ?
C35B Zr2 C37 128.1(3) . . ?
C36A Zr2 C37 91.70(14) . . ?
N3A Zr2 C37 127.95(8) . . ?
C35B Zr2 C56 96.0(3) . . ?
C36A Zr2 C56 126.42(12) . . ?
N3A Zr2 C56 81.48(9) . . ?
C37 Zr2 C56 123.60(11) . . ?
C36A Zr2 C35A 80.99(17) . . ?
N3A Zr2 C35A 28.10(12) . . ?
C37 Zr2 C35A 128.86(11) . . ?
C56 Zr2 C35A 99.86(11) . . ?
C35B Zr2 C48 127.9(4) . . ?
C36A Zr2 C48 124.96(13) . . ?
N3A Zr2 C48 110.75(10) . . ?
C37 Zr2 C48 92.60(11) . . ?
C56 Zr2 C48 32.97(9) . . ?
C35A Zr2 C48 132.61(11) . . ?
C35B Zr2 C45 127.2(4) . . ?
C36A Zr2 C45 124.03(14) . . ?
N3A Zr2 C45 114.24(9) . . ?
C37 Zr2 C45 33.13(11) . . ?
C56 Zr2 C45 94.21(10) . . ?
C35A Zr2 C45 133.25(11) . . ?
C48 Zr2 C45 68.84(10) . . ?
C35B Zr2 C38 95.3(3) . . ?
C36A Zr2 C38 84.81(12) . . ?
N3A Zr2 C38 99.89(8) . . ?
C37 Zr2 C38 33.37(9) . . ?
C56 Zr2 C38 146.87(9) . . ?
C35A Zr2 C38 95.51(10) . . ?
C48 Zr2 C38 122.93(9) . . ?
C45 Zr2 C38 54.74(10) . . ?
C35B Zr2 N4B 106.4(4) . . ?
C37 Zr2 N4B 78.4(2) . . ?
C56 Zr2 N4B 125.57(17) . . ?
C48 Zr2 N4B 113.3(2) . . ?
C45 Zr2 N4B 108.8(2) . . ?
C38 Zr2 N4B 80.23(17) . . ?
C35B Zr2 C55 89.4(3) . . ?
C36A Zr2 C55 94.33(11) . . ?
N3A Zr2 C55 84.89(8) . . ?
C37 Zr2 C55 142.10(9) . . ?
C56 Zr2 C55 32.78(8) . . ?
C35A Zr2 C55 89.04(10) . . ?
C48 Zr2 C55 53.97(9) . . ?
C45 Zr2 C55 122.67(9) . . ?
C38 Zr2 C55 175.17(8) . . ?
N4B Zr2 C55 97.52(17) . . ?
C35B Zr2 C36B 79.4(5) . . ?
C37 Zr2 C36B 96.9(3) . . ?
C56 Zr2 C36B 127.7(3) . . ?
C48 Zr2 C36B 132.3(3) . . ?
C45 Zr2 C36B 130.0(3) . . ?
C38 Zr2 C36B 85.0(3) . . ?
N4B Zr2 C36B 27.2(3) . . ?
C55 Zr2 C36B 95.0(3) . . ?
C35A Zr3 N4A 108.29(14) . . ?
C36B Zr3 C69 95.1(3) . . ?
C35A Zr3 C69 125.59(11) . . ?
N4A Zr3 C69 80.75(9) . . ?
C36B Zr3 C57 128.7(3) . . ?
C35A Zr3 C57 91.64(12) . . ?
N4A Zr3 C57 128.84(8) . . ?
C69 Zr3 C57 124.82(8) . . ?
C36B Zr3 C68 127.8(3) . . ?
C35A Zr3 C68 124.62(12) . . ?
N4A Zr3 C68 110.71(9) . . ?
C69 Zr3 C68 33.53(7) . . ?
C57 Zr3 C68 93.19(8) . . ?
C36B Zr3 C65 128.7(3) . . ?
C35A Zr3 C65 123.98(13) . . ?
N4A Zr3 C65 115.67(8) . . ?
C69 Zr3 C65 95.03(8) . . ?
C57 Zr3 C65 33.31(8) . . ?
C68 Zr3 C65 68.94(8) . . ?
C35A Zr3 C36A 80.63(17) . . ?
N4A Zr3 C36A 27.74(13) . . ?
C69 Zr3 C36A 98.46(11) . . ?
C57 Zr3 C36A 129.66(11) . . ?
C68 Zr3 C36A 131.82(11) . . ?
C65 Zr3 C36A 134.73(11) . . ?
C36B Zr3 C70 88.1(3) . . ?
C35A Zr3 C70 92.94(11) . . ?
N4A Zr3 C70 83.99(8) . . ?
C69 Zr3 C70 33.28(8) . . ?
C57 Zr3 C70 143.00(8) . . ?
C68 Zr3 C70 54.80(8) . . ?
C65 Zr3 C70 123.66(8) . . ?
C36A Zr3 C70 87.29(10) . . ?
C36B Zr3 N3B 106.4(4) . . ?
C69 Zr3 N3B 125.36(16) . . ?
C57 Zr3 N3B 77.55(19) . . ?
C68 Zr3 N3B 112.79(19) . . ?
C65 Zr3 N3B 107.8(2) . . ?
C70 Zr3 N3B 96.90(16) . . ?
C36B Zr3 C58 96.0(3) . . ?
C35A Zr3 C58 85.83(11) . . ?
N4A Zr3 C58 100.38(9) . . ?
C69 Zr3 C58 146.93(8) . . ?
C57 Zr3 C58 33.02(9) . . ?
C68 Zr3 C58 122.78(8) . . ?
C65 Zr3 C58 54.34(8) . . ?
C36A Zr3 C58 96.64(11) . . ?
C70 Zr3 C58 175.63(8) . . ?
N3B Zr3 C58 80.63(16) . . ?
C36B Zr3 C35B 79.3(4) . . ?
C69 Zr3 C35B 126.4(3) . . ?
C57 Zr3 C35B 96.8(3) . . ?
C68 Zr3 C35B 131.2(3) . . ?
C65 Zr3 C35B 129.9(3) . . ?
C70 Zr3 C35B 93.2(3) . . ?
N3B Zr3 C35B 27.3(3) . . ?
C58 Zr3 C35B 86.3(3) . . ?
C30A C29A C28 121.5(5) . . ?
C30A C29A H29A 107.0 . . ?
C28 C29A H29A 107.0 . . ?
C30A C29A H29B 107.0 . . ?
C28 C29A H29B 107.0 . . ?
H29A C29A H29B 106.7 . . ?
C31 C30A C29A 108.5(4) . . ?
C31 C30A H30A 110.0 . . ?
C29A C30A H30A 110.0 . . ?
C31 C30A H30B 110.0 . . ?
C29A C30A H30B 110.0 . . ?
H30A C30A H30B 108.4 . . ?
C40 C41A C42A 106.4(3) . . ?
C40 C41A H41A 110.4 . . ?
C42A C41A H41A 110.4 . . ?
C40 C41A H41B 110.4 . . ?
C42A C41A H41B 110.4 . . ?
H41A C41A H41B 108.6 . . ?
C41A C42A C43 114.3(3) . . ?
C41A C42A H42A 108.7 . . ?
C43 C42A H42A 108.7 . . ?
C41A C42A H42B 108.7 . . ?
C43 C42A H42B 108.7 . . ?
H42A C42A H42B 107.6 . . ?
C50 C51A C52A 106.1(3) . . ?
C50 C51A H51A 110.5 . . ?
C52A C51A H51A 110.5 . . ?
C50 C51A H51B 110.5 . . ?
C52A C51A H51B 110.5 . . ?
H51A C51A H51B 108.7 . . ?
C51A C52A C53 114.0(3) . . ?
C51A C52A H52A 108.8 . . ?
C53 C52A H52A 108.8 . . ?
C51A C52A H52B 108.8 . . ?
C53 C52A H52B 108.8 . . ?
H52A C52A H52B 107.7 . . ?
C28 C29B C30B 107.2(4) . . ?
C28 C29B H29C 110.3 . . ?
C30B C29B H29C 110.3 . . ?
C28 C29B H29D 110.3 . . ?
C30B C29B H29D 110.3 . . ?
H29C C29B H29D 108.5 . . ?
C29B C30B C31 119.8(5) . . ?
C29B C30B H30C 107.4 . . ?
C31 C30B H30C 107.4 . . ?
C29B C30B H30D 107.4 . . ?
C31 C30B H30D 107.4 . . ?
H30C C30B H30D 106.9 . . ?
C42B C41B C40 114.7(5) . . ?
C42B C41B H41C 108.6 . . ?
C40 C41B H41C 108.6 . . ?
C42B C41B H41D 108.6 . . ?
C40 C41B H41D 108.6 . . ?
H41C C41B H41D 107.6 . . ?
C43 C42B C41B 102.4(4) . . ?
C43 C42B H42C 111.3 . . ?
C41B C42B H42C 111.3 . . ?
C43 C42B H42D 111.3 . . ?
C41B C42B H42D 111.3 . . ?
H42C C42B H42D 109.2 . . ?
C52B C51B C50 117.8(5) . . ?
C52B C51B H51C 107.8 . . ?
C50 C51B H51C 107.8 . . ?
C52B C51B H51D 107.8 . . ?
C50 C51B H51D 107.8 . . ?
H51C C51B H51D 107.2 . . ?
C53 C52B C51B 103.9(5) . . ?
C53 C52B H52C 111.0 . . ?
C51B C52B H52C 111.0 . . ?
C53 C52B H52D 111.0 . . ?
C51B C52B H52D 111.0 . . ?
H52C C52B H52D 109.0 . . ?
N3A C35A Zr3 170.2(4) . . ?
N3A C35A Zr2 71.7(3) . . ?
Zr3 C35A Zr2 99.65(17) . . ?
C35A N3A Zr2 80.2(3) . . ?
N4A C36A Zr2 169.1(4) . . ?
N4A C36A Zr3 71.3(3) . . ?
Zr2 C36A Zr3 98.74(18) . . ?
C36A N4A Zr3 81.0(3) . . ?
N3B C35B Zr2 174.1(10) . . ?
N3B C35B Zr3 74.9(7) . . ?
Zr2 C35B Zr3 100.6(5) . . ?
C35B N3B Zr3 77.8(8) . . ?
N4B C36B Zr3 175.3(10) . . ?
N4B C36B Zr2 75.5(7) . . ?
Zr3 C36B Zr2 100.7(5) . . ?
C36B N4B Zr2 77.4(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
N1 C1 C2 C3 -135.3(3) . . . . ?
Zr1 C1 C2 C3 34.7(5) . . . . ?
C1 C2 C3 C8 97.5(3) . . . . ?
C1 C2 C3 C4 -82.2(3) . . . . ?
C8 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C4 C5 178.6(2) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C6 C7 C8 C3 0.9(4) . . . . ?
C6 C7 C8 C9 -178.9(2) . . . . ?
C4 C3 C8 C7 0.0(3) . . . . ?
C2 C3 C8 C7 -179.6(2) . . . . ?
C4 C3 C8 C9 179.8(2) . . . . ?
C2 C3 C8 C9 0.2(3) . . . . ?
C23 C15 C16 C17 0.6(2) . . . . ?
Zr1 C15 C16 C17 -69.18(16) . . . . ?
C23 C15 C16 Zr1 69.77(15) . . . . ?
C15 C16 C17 C22 0.3(2) . . . . ?
Zr1 C16 C17 C22 -63.87(15) . . . . ?
C15 C16 C17 C18 -173.1(2) . . . . ?
Zr1 C16 C17 C18 122.8(3) . . . . ?
C15 C16 C17 Zr1 64.18(15) . . . . ?
C16 C17 C18 C19 146.7(3) . . . . ?
C22 C17 C18 C19 -25.8(4) . . . . ?
Zr1 C17 C18 C19 -118.3(3) . . . . ?
C17 C18 C19 C20 52.3(4) . . . . ?
C18 C19 C20 C21 -60.4(4) . . . . ?
C19 C20 C21 C22 36.8(4) . . . . ?
C16 C17 C22 C23 -1.1(2) . . . . ?
C18 C17 C22 C23 172.9(2) . . . . ?
Zr1 C17 C22 C23 -63.50(15) . . . . ?
C16 C17 C22 C21 -168.3(2) . . . . ?
C18 C17 C22 C21 5.6(3) . . . . ?
Zr1 C17 C22 C21 129.3(2) . . . . ?
C16 C17 C22 Zr1 62.40(15) . . . . ?
C18 C17 C22 Zr1 -123.6(2) . . . . ?
C20 C21 C22 C23 -174.7(2) . . . . ?
C20 C21 C22 C17 -10.0(3) . . . . ?
C20 C21 C22 Zr1 89.2(3) . . . . ?
C16 C15 C23 C22 -1.3(2) . . . . ?
Zr1 C15 C23 C22 69.21(15) . . . . ?
C16 C15 C23 C24 -179.6(2) . . . . ?
Zr1 C15 C23 C24 -109.2(2) . . . . ?
C16 C15 C23 Zr1 -70.47(15) . . . . ?
C17 C22 C23 C15 1.5(2) . . . . ?
C21 C22 C23 C15 167.9(2) . . . . ?
Zr1 C22 C23 C15 -65.24(14) . . . . ?
C17 C22 C23 C24 179.8(2) . . . . ?
C21 C22 C23 C24 -13.7(4) . . . . ?
Zr1 C22 C23 C24 113.1(2) . . . . ?
C17 C22 C23 Zr1 66.70(15) . . . . ?
C21 C22 C23 Zr1 -126.8(2) . . . . ?
C15 C23 C24 C25 45.2(3) . . . . ?
C22 C23 C24 C25 -132.9(2) . . . . ?
Zr1 C23 C24 C25 -39.8(2) . . . . ?
C23 C24 C25 C26 49.7(3) . . . . ?
C24 C25 C26 C27 -129.3(2) . . . . ?
C24 C25 C26 C34 46.0(3) . . . . ?
C24 C25 C26 Zr1 -37.5(2) . . . . ?
C34 C26 C27 C32 1.2(2) . . . . ?
C25 C26 C27 C32 177.3(2) . . . . ?
Zr1 C26 C27 C32 65.20(15) . . . . ?
C34 C26 C27 C28 171.6(2) . . . . ?
C25 C26 C27 C28 -12.3(4) . . . . ?
Zr1 C26 C27 C28 -124.4(2) . . . . ?
C34 C26 C27 Zr1 -63.97(14) . . . . ?
C25 C26 C27 Zr1 112.1(2) . . . . ?
C26 C27 C28 C29B -146.1(4) . . . . ?
C32 C27 C28 C29B 23.2(4) . . . . ?
Zr1 C27 C28 C29B 117.2(4) . . . . ?
C26 C27 C28 C29A -170.7(3) . . . . ?
C32 C27 C28 C29A -1.4(4) . . . . ?
Zr1 C27 C28 C29A 92.6(4) . . . . ?
C26 C27 C32 C33 0.1(2) . . . . ?
C28 C27 C32 C33 -171.1(2) . . . . ?
Zr1 C27 C32 C33 63.99(15) . . . . ?
C26 C27 C32 C31 172.1(2) . . . . ?
C28 C27 C32 C31 0.9(3) . . . . ?
Zr1 C27 C32 C31 -124.0(2) . . . . ?
C26 C27 C32 Zr1 -63.88(15) . . . . ?
C28 C27 C32 Zr1 124.9(2) . . . . ?
C30A C31 C32 C33 144.1(4) . . . . ?
C30B C31 C32 C33 174.7(3) . . . . ?
C30A C31 C32 C27 -26.0(4) . . . . ?
C30B C31 C32 C27 4.6(4) . . . . ?
C30A C31 C32 Zr1 -120.6(3) . . . . ?
C30B C31 C32 Zr1 -90.0(4) . . . . ?
C27 C32 C33 C34 -1.4(2) . . . . ?
C31 C32 C33 C34 -172.8(2) . . . . ?
Zr1 C32 C33 C34 64.40(15) . . . . ?
C27 C32 C33 Zr1 -65.84(15) . . . . ?
C31 C32 C33 Zr1 122.8(3) . . . . ?
C32 C33 C34 C26 2.2(2) . . . . ?
Zr1 C33 C34 C26 70.49(15) . . . . ?
C32 C33 C34 Zr1 -68.26(16) . . . . ?
C27 C26 C34 C33 -2.1(2) . . . . ?
C25 C26 C34 C33 -178.2(2) . . . . ?
Zr1 C26 C34 C33 -70.12(15) . . . . ?
C27 C26 C34 Zr1 68.00(15) . . . . ?
C25 C26 C34 Zr1 -108.1(2) . . . . ?
C45 C37 C38 C39 0.6(3) . . . . ?
Zr2 C37 C38 C39 69.67(16) . . . . ?
C45 C37 C38 Zr2 -69.02(18) . . . . ?
C37 C38 C39 C44 -1.7(3) . . . . ?
Zr2 C38 C39 C44 62.74(16) . . . . ?
C37 C38 C39 C40 173.0(2) . . . . ?
Zr2 C38 C39 C40 -122.5(2) . . . . ?
C37 C38 C39 Zr2 -64.46(16) . . . . ?
C38 C39 C40 C41A -149.4(3) . . . . ?
C44 C39 C40 C41A 24.7(3) . . . . ?
Zr2 C39 C40 C41A 116.0(3) . . . . ?
C38 C39 C40 C41B 175.8(3) . . . . ?
C44 C39 C40 C41B -10.1(4) . . . . ?
Zr2 C39 C40 C41B 81.2(3) . . . . ?
C38 C39 C44 C45 2.2(3) . . . . ?
C40 C39 C44 C45 -173.0(2) . . . . ?
Zr2 C39 C44 C45 63.92(16) . . . . ?
C38 C39 C44 C43 174.5(2) . . . . ?
C40 C39 C44 C43 -0.7(3) . . . . ?
Zr2 C39 C44 C43 -123.8(2) . . . . ?
C38 C39 C44 Zr2 -61.75(15) . . . . ?
C40 C39 C44 Zr2 123.1(2) . . . . ?
C42B C43 C44 C39 -24.1(4) . . . . ?
C42A C43 C44 C39 8.6(4) . . . . ?
C42B C43 C44 C45 146.6(4) . . . . ?
C42A C43 C44 C45 179.4(3) . . . . ?
C42B C43 C44 Zr2 -120.3(4) . . . . ?
C42A C43 C44 Zr2 -87.6(3) . . . . ?
C38 C37 C45 C44 0.7(3) . . . . ?
Zr2 C37 C45 C44 -69.15(17) . . . . ?
C38 C37 C45 C46 180.0(3) . . . . ?
Zr2 C37 C45 C46 110.2(3) . . . . ?
C38 C37 C45 Zr2 69.82(17) . . . . ?
C39 C44 C45 C37 -1.7(3) . . . . ?
C43 C44 C45 C37 -173.5(2) . . . . ?
Zr2 C44 C45 C37 65.71(17) . . . . ?
C39 C44 C45 C46 178.9(2) . . . . ?
C43 C44 C45 C46 7.2(4) . . . . ?
Zr2 C44 C45 C46 -113.6(3) . . . . ?
C39 C44 C45 Zr2 -67.45(16) . . . . ?
C43 C44 C45 Zr2 120.8(3) . . . . ?
C37 C45 C46 C47 -117.6(4) . . . . ?
C44 C45 C46 C47 61.6(4) . . . . ?
Zr2 C45 C46 C47 -30.3(4) . . . . ?
C45 C46 C47 C48 42.3(4) . . . . ?
C46 C47 C48 C56 -123.3(3) . . . . ?
C46 C47 C48 C49 57.0(4) . . . . ?
C46 C47 C48 Zr2 -36.0(4) . . . . ?
C56 C48 C49 C54 -1.9(3) . . . . ?
C47 C48 C49 C54 177.9(2) . . . . ?
Zr2 C48 C49 C54 -68.14(16) . . . . ?
C56 C48 C49 C50 -173.1(2) . . . . ?
C47 C48 C49 C50 6.7(4) . . . . ?
Zr2 C48 C49 C50 120.7(3) . . . . ?
C56 C48 C49 Zr2 66.19(16) . . . . ?
C47 C48 C49 Zr2 -114.0(3) . . . . ?
C54 C49 C50 C51A -22.6(4) . . . . ?
C48 C49 C50 C51A 147.3(3) . . . . ?
Zr2 C49 C50 C51A -119.7(3) . . . . ?
C54 C49 C50 C51B 9.6(4) . . . . ?
C48 C49 C50 C51B 179.5(4) . . . . ?
Zr2 C49 C50 C51B -87.5(4) . . . . ?
C48 C49 C54 C55 2.3(2) . . . . ?
C50 C49 C54 C55 174.1(2) . . . . ?
Zr2 C49 C54 C55 -61.73(15) . . . . ?
C48 C49 C54 C53 -170.1(2) . . . . ?
C50 C49 C54 C53 1.7(4) . . . . ?
Zr2 C49 C54 C53 125.9(2) . . . . ?
C48 C49 C54 Zr2 64.07(16) . . . . ?
C50 C49 C54 Zr2 -124.1(2) . . . . ?
C52B C53 C54 C55 -151.1(4) . . . . ?
C52A C53 C54 C55 176.4(3) . . . . ?
C52B C53 C54 C49 19.7(4) . . . . ?
C52A C53 C54 C49 -12.9(3) . . . . ?
C52B C53 C54 Zr2 112.9(4) . . . . ?
C52A C53 C54 Zr2 80.4(3) . . . . ?
C49 C54 C55 C56 -1.8(2) . . . . ?
C53 C54 C55 C56 170.0(2) . . . . ?
Zr2 C54 C55 C56 -64.52(15) . . . . ?
C49 C54 C55 Zr2 62.68(15) . . . . ?
C53 C54 C55 Zr2 -125.5(2) . . . . ?
C49 C48 C56 C55 0.8(3) . . . . ?
C47 C48 C56 C55 -179.0(2) . . . . ?
Zr2 C48 C56 C55 70.12(16) . . . . ?
C49 C48 C56 Zr2 -69.31(17) . . . . ?
C47 C48 C56 Zr2 110.9(3) . . . . ?
C54 C55 C56 C48 0.6(3) . . . . ?
Zr2 C55 C56 C48 -68.86(17) . . . . ?
C54 C55 C56 Zr2 69.49(15) . . . . ?
C65 C57 C58 C59 0.8(2) . . . . ?
Zr3 C57 C58 C59 69.22(16) . . . . ?
C65 C57 C58 Zr3 -68.44(15) . . . . ?
C57 C58 C59 C64 -1.5(2) . . . . ?
Zr3 C58 C59 C64 63.19(15) . . . . ?
C57 C58 C59 C60 173.5(2) . . . . ?
Zr3 C58 C59 C60 -121.9(2) . . . . ?
C57 C58 C59 Zr3 -64.66(15) . . . . ?
C64 C59 C60 C61 -10.7(3) . . . . ?
C58 C59 C60 C61 175.1(3) . . . . ?
Zr3 C59 C60 C61 80.6(3) . . . . ?
C59 C60 C61 C62 41.1(4) . . . . ?
C60 C61 C62 C63 -61.7(4) . . . . ?
C61 C62 C63 C64 47.1(4) . . . . ?
C58 C59 C64 C65 1.6(2) . . . . ?
C60 C59 C64 C65 -173.8(2) . . . . ?
Zr3 C59 C64 C65 63.69(15) . . . . ?
C58 C59 C64 C63 173.9(2) . . . . ?
C60 C59 C64 C63 -1.5(3) . . . . ?
Zr3 C59 C64 C63 -124.0(2) . . . . ?
C58 C59 C64 Zr3 -62.10(15) . . . . ?
C60 C59 C64 Zr3 122.5(2) . . . . ?
C62 C63 C64 C59 -15.5(3) . . . . ?
C62 C63 C64 C65 155.2(3) . . . . ?
C62 C63 C64 Zr3 -112.2(3) . . . . ?
C58 C57 C65 C64 0.2(2) . . . . ?
Zr3 C57 C65 C64 -69.40(15) . . . . ?
C58 C57 C65 C66 -179.9(2) . . . . ?
Zr3 C57 C65 C66 110.5(2) . . . . ?
C58 C57 C65 Zr3 69.59(15) . . . . ?
C59 C64 C65 C57 -1.1(2) . . . . ?
C63 C64 C65 C57 -172.9(2) . . . . ?
Zr3 C64 C65 C57 66.26(15) . . . . ?
C59 C64 C65 C66 179.0(2) . . . . ?
C63 C64 C65 C66 7.2(4) . . . . ?
Zr3 C64 C65 C66 -113.7(2) . . . . ?
C59 C64 C65 Zr3 -67.36(16) . . . . ?
C63 C64 C65 Zr3 120.8(2) . . . . ?
C57 C65 C66 C67 -120.1(3) . . . . ?
C64 C65 C66 C67 59.8(3) . . . . ?
Zr3 C65 C66 C67 -32.3(3) . . . . ?
C65 C66 C67 C68 44.2(3) . . . . ?
C66 C67 C68 C76 55.4(3) . . . . ?
C66 C67 C68 C69 -123.2(3) . . . . ?
C66 C67 C68 Zr3 -36.9(3) . . . . ?
C76 C68 C69 C70 0.5(2) . . . . ?
C67 C68 C69 C70 179.2(2) . . . . ?
Zr3 C68 C69 C70 69.62(15) . . . . ?
C76 C68 C69 Zr3 -69.13(15) . . . . ?
C67 C68 C69 Zr3 109.6(2) . . . . ?
C68 C69 C70 C71 0.4(2) . . . . ?
Zr3 C69 C70 C71 69.37(15) . . . . ?
C68 C69 C70 Zr3 -68.95(15) . . . . ?
C69 C70 C71 C76 -1.2(2) . . . . ?
Zr3 C70 C71 C76 63.39(15) . . . . ?
C69 C70 C71 C72 171.1(2) . . . . ?
Zr3 C70 C71 C72 -124.3(2) . . . . ?
C69 C70 C71 Zr3 -64.57(15) . . . . ?
C76 C71 C72 C73 -13.0(3) . . . . ?
C70 C71 C72 C73 175.6(2) . . . . ?
Zr3 C71 C72 C73 80.0(2) . . . . ?
C71 C72 C73 C74 43.5(3) . . . . ?
C72 C73 C74 C75 -64.7(3) . . . . ?
C73 C74 C75 C76 50.5(3) . . . . ?
C70 C71 C76 C68 1.5(2) . . . . ?
C72 C71 C76 C68 -171.51(19) . . . . ?
Zr3 C71 C76 C68 63.35(15) . . . . ?
C70 C71 C76 C75 174.5(2) . . . . ?
C72 C71 C76 C75 1.5(3) . . . . ?
Zr3 C71 C76 C75 -123.7(2) . . . . ?
C70 C71 C76 Zr3 -61.84(14) . . . . ?
C72 C71 C76 Zr3 125.15(19) . . . . ?
C69 C68 C76 C71 -1.2(2) . . . . ?
C67 C68 C76 C71 180.0(2) . . . . ?
Zr3 C68 C76 C71 -66.65(15) . . . . ?
C69 C68 C76 C75 -173.7(2) . . . . ?
C67 C68 C76 C75 7.5(4) . . . . ?
Zr3 C68 C76 C75 120.9(2) . . . . ?
C69 C68 C76 Zr3 65.42(15) . . . . ?
C67 C68 C76 Zr3 -113.4(2) . . . . ?
C74 C75 C76 C71 -20.1(3) . . . . ?
C74 C75 C76 C68 151.4(2) . . . . ?
C74 C75 C76 Zr3 -115.9(2) . . . . ?
C82 C77 C78 C79 -0.2(5) . . . . ?
C77 C78 C79 C80 0.6(5) . . . . ?
C78 C79 C80 C81 -0.4(5) . . . . ?
C79 C80 C81 C82 -0.2(5) . . . . ?
C80 C81 C82 C77 0.6(5) . . . . ?
C78 C77 C82 C81 -0.4(5) . . . . ?
C2 C1 N1 C10 1.4(4) . . . . ?
Zr1 C1 N1 C10 -174.2(3) . . . . ?
C2 C1 N1 Zr1 175.6(3) . . . . ?
C12 C10 N1 C1 106.2(3) . . . . ?
C11 C10 N1 C1 -136.1(3) . . . . ?
C13 C10 N1 C1 -14.3(4) . . . . ?
C12 C10 N1 Zr1 -62.9(4) . . . . ?
C11 C10 N1 Zr1 54.8(4) . . . . ?
C13 C10 N1 Zr1 176.7(2) . . . . ?
C27 C28 C29A C30A 29.1(7) . . . . ?
C32 C31 C30A C29A 47.9(6) . . . . ?
C28 C29A C30A C31 -53.5(9) . . . . ?
C39 C40 C41A C42A -53.8(4) . . . . ?
C40 C41A C42A C43 65.2(5) . . . . ?
C44 C43 C42A C41A -41.6(4) . . . . ?
C49 C50 C51A C52A 52.3(4) . . . . ?
C50 C51A C52A C53 -68.4(5) . . . . ?
C54 C53 C52A C51A 46.7(4) . . . . ?
C27 C28 C29B C30B -49.2(6) . . . . ?
C28 C29B C30B C31 60.7(8) . . . . ?
C32 C31 C30B C29B -36.8(6) . . . . ?
C39 C40 C41B C42B 47.9(6) . . . . ?
C44 C43 C42B C41B 54.9(6) . . . . ?
C40 C41B C42B C43 -71.1(7) . . . . ?
C49 C50 C51B C52B -45.1(7) . . . . ?
C54 C53 C52B C51B -47.8(6) . . . . ?
C50 C51B C52B C53 64.4(8) . . . . ?
Zr2 C36A N4A Zr3 24.8(17) . . . . ?

_refine_diff_density_max         1.598
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.068

