# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_AX2271
_database_code_depnum_ccdc_archive 'CCDC 2181386'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 N2 Zr'
_chemical_formula_weight         443.77

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   9.8199(3)
_cell_length_b                   13.2654(4)
_cell_length_c                   32.3207(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4210.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90
_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       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            36367
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.427
_diffrn_reflns_theta_max         28.791
_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             5484
_reflns_number_gt                4575
_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-2018/3 (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)+(0.0330P)²+2.2657P] 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         5484
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.30114(17) 0.59831(13) 0.41617(5) 0.0250(3) Uani 1 1 d . . . . .
H1A H 0.308934 0.646946 0.438873 0.037 Uiso 1 1 calc R U . . .
H1B H 0.296072 0.634472 0.389780 0.037 Uiso 1 1 calc R U . . .
H1C H 0.380987 0.553989 0.416140 0.037 Uiso 1 1 calc R U . . .
C2 C 0.18487(18) 0.49030(13) 0.46204(5) 0.0235(3) Uani 1 1 d . . . . .
H2A H 0.263253 0.444641 0.462999 0.035 Uiso 1 1 calc R U . . .
H2B H 0.101086 0.451938 0.466883 0.035 Uiso 1 1 calc R U . . .
H2C H 0.194677 0.542050 0.483473 0.035 Uiso 1 1 calc R U . . .
C3 C 0.17691(18) 0.58173(14) 0.28523(5) 0.0248(4) Uani 1 1 d . . . . .
H3A H 0.258564 0.623786 0.282788 0.037 Uiso 1 1 calc R U . . .
H3B H 0.095616 0.623865 0.282021 0.037 Uiso 1 1 calc R U . . .
H3C H 0.177965 0.529908 0.263621 0.037 Uiso 1 1 calc R U . . .
C4 C 0.29836(17) 0.47365(13) 0.32994(5) 0.0254(4) Uani 1 1 d . . . . .
H4A H 0.304497 0.425615 0.306976 0.038 Uiso 1 1 calc R U . . .
H4B H 0.295493 0.436793 0.356201 0.038 Uiso 1 1 calc R U . . .
H4C H 0.378045 0.518114 0.329582 0.038 Uiso 1 1 calc R U . . .
C5 C -0.10129(16) 0.66292(12) 0.33288(5) 0.0190(3) Uani 1 1 d . . . . .
H5 H -0.112776 0.647422 0.304397 0.023 Uiso 1 1 calc R U . . .
C6 C 0.00932(16) 0.71733(12) 0.35024(5) 0.0196(3) Uani 1 1 d . . . . .
H6 H 0.084136 0.744879 0.335434 0.023 Uiso 1 1 calc R U . . .
C7 C -0.01147(16) 0.72327(12) 0.39339(5) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.06695(17) 0.78191(12) 0.42524(5) 0.0235(3) Uani 1 1 d . . . . .
H8A H 0.050982 0.854926 0.421159 0.028 Uiso 1 1 calc R U . . .
H8B H 0.165573 0.768918 0.421792 0.028 Uiso 1 1 calc R U . . .
C9 C 0.02302(19) 0.75176(15) 0.46904(5) 0.0301(4) Uani 1 1 d . . . . .
H9A H 0.060363 0.684373 0.475725 0.036 Uiso 1 1 calc R U . . .
H9B H 0.060455 0.800600 0.489215 0.036 Uiso 1 1 calc R U . . .
C10 C -0.13120(19) 0.74931(14) 0.47269(5) 0.0305(4) Uani 1 1 d . . . . .
H10A H -0.168395 0.815894 0.464711 0.037 Uiso 1 1 calc R U . . .
H10B H -0.156575 0.736606 0.501871 0.037 Uiso 1 1 calc R U . . .
C11 C -0.19469(17) 0.66803(13) 0.44534(5) 0.0233(3) Uani 1 1 d . . . . .
H11A H -0.178781 0.600904 0.457825 0.028 Uiso 1 1 calc R U . . .
H11B H -0.294252 0.678882 0.443531 0.028 Uiso 1 1 calc R U . . .
C12 C -0.13388(15) 0.67098(12) 0.40271(5) 0.0176(3) Uani 1 1 d . . . . .
C13 C -0.19131(16) 0.63573(12) 0.36503(5) 0.0181(3) Uani 1 1 d . . . . .
C14 C -0.32280(16) 0.57938(13) 0.36083(5) 0.0220(3) Uani 1 1 d . . . . .
H14A H -0.338705 0.563367 0.331304 0.026 Uiso 1 1 calc R U . . .
H14B H -0.398608 0.622636 0.370443 0.026 Uiso 1 1 calc R U . . .
C15 C -0.32167(16) 0.48062(12) 0.38618(5) 0.0216(3) Uani 1 1 d . . . . .
H15A H -0.340872 0.496182 0.415563 0.026 Uiso 1 1 calc R U . . .
H15B H -0.394577 0.435494 0.375961 0.026 Uiso 1 1 calc R U . . .
C16 C -0.18680(15) 0.42745(12) 0.38302(5) 0.0182(3) Uani 1 1 d . . . . .
C17 C -0.09723(16) 0.40358(12) 0.41572(5) 0.0191(3) Uani 1 1 d . . . . .
H17 H -0.110540 0.420027 0.444036 0.023 Uiso 1 1 calc R U . . .
C18 C 0.01624(16) 0.35082(12) 0.39914(5) 0.0185(3) Uani 1 1 d . . . . .
H18 H 0.091497 0.325557 0.414425 0.022 Uiso 1 1 calc R U . . .
C19 C -0.00243(16) 0.34257(12) 0.35618(5) 0.0175(3) Uani 1 1 d . . . . .
C20 C 0.07828(17) 0.28323(12) 0.32504(5) 0.0213(3) Uani 1 1 d . . . . .
H20A H 0.064341 0.210276 0.329920 0.026 Uiso 1 1 calc R U . . .
H20B H 0.176414 0.297976 0.328582 0.026 Uiso 1 1 calc R U . . .
C21 C 0.03518(17) 0.30940(13) 0.28081(5) 0.0228(3) Uani 1 1 d . . . . .
H21A H 0.070504 0.376922 0.273397 0.027 Uiso 1 1 calc R U . . .
H21B H 0.074672 0.259759 0.261342 0.027 Uiso 1 1 calc R U . . .
C22 C -0.11965(17) 0.30874(13) 0.27695(5) 0.0237(3) Uani 1 1 d . . . . .
H22A H -0.155177 0.242700 0.286274 0.028 Uiso 1 1 calc R U . . .
H22B H -0.145278 0.317686 0.247550 0.028 Uiso 1 1 calc R U . . .
C23 C -0.18446(17) 0.39279(13) 0.30283(5) 0.0229(3) Uani 1 1 d . . . . .
H23A H -0.166627 0.458870 0.289670 0.027 Uiso 1 1 calc R U . . .
H23B H -0.284276 0.382778 0.304097 0.027 Uiso 1 1 calc R U . . .
C24 C -0.12643(15) 0.39207(12) 0.34588(5) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.17833(13) 0.53809(10) 0.42172(4) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.17481(13) 0.53385(10) 0.32555(4) 0.0183(3) Uani 1 1 d . . . . .
Zr1 Zr 0.03177(2) 0.53405(2) 0.37412(2) 0.01334(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 1.458(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.4505(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N2 1.450(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.459(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C13 1.411(2) . ?
C5 C6 1.420(2) . ?
C5 Zr1 2.5311(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(2) . ?
C6 Zr1 2.5603(15) . ?
C6 H6 0.9500 . ?
C7 C12 1.420(2) . ?
C7 C8 1.503(2) . ?
C7 Zr1 2.6208(15) . ?
C8 C9 1.533(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.527(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.421(2) . ?
C12 Zr1 2.6076(15) . ?
C13 C14 1.498(2) . ?
C13 Zr1 2.5893(15) . ?
C14 C15 1.545(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.504(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.411(2) . ?
C16 C24 1.419(2) . ?
C16 Zr1 2.5863(15) . ?
C17 C18 1.421(2) . ?
C17 Zr1 2.5312(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(2) . ?
C18 Zr1 2.5661(15) . ?
C18 H18 0.9500 . ?
C19 C24 1.423(2) . ?
C19 C20 1.503(2) . ?
C19 Zr1 2.6270(16) . ?
C20 C21 1.531(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.526(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.532(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.504(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 Zr1 2.6063(15) . ?
N1 Zr1 2.1074(13) . ?
N2 Zr1 2.1065(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 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C5 C6 108.55(14) . . ?
C13 C5 Zr1 76.29(9) . . ?
C6 C5 Zr1 74.94(9) . . ?
C13 C5 H5 125.7 . . ?
C6 C5 H5 125.7 . . ?
Zr1 C5 H5 115.2 . . ?
C7 C6 C5 107.96(14) . . ?
C7 C6 Zr1 76.57(9) . . ?
C5 C6 Zr1 72.68(9) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
Zr1 C6 H6 116.8 . . ?
C6 C7 C12 107.74(14) . . ?
C6 C7 C8 129.17(14) . . ?
C12 C7 C8 122.77(14) . . ?
C6 C7 Zr1 71.84(9) . . ?
C12 C7 Zr1 73.73(9) . . ?
C8 C7 Zr1 125.14(10) . . ?
C7 C8 C9 110.69(14) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.96(15) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 112.15(15) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 110.50(14) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C7 C12 C13 108.35(13) . . ?
C7 C12 C11 122.94(14) . . ?
C13 C12 C11 128.29(14) . . ?
C7 C12 Zr1 74.75(9) . . ?
C13 C12 Zr1 73.42(9) . . ?
C11 C12 Zr1 123.70(10) . . ?
C5 C13 C12 107.35(14) . . ?
C5 C13 C14 126.92(14) . . ?
C12 C13 C14 125.72(14) . . ?
C5 C13 Zr1 71.74(9) . . ?
C12 C13 Zr1 74.84(8) . . ?
C14 C13 Zr1 118.65(10) . . ?
C13 C14 C15 111.64(13) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.59(13) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C24 107.39(13) . . ?
C17 C16 C15 127.12(15) . . ?
C24 C16 C15 125.49(14) . . ?
C17 C16 Zr1 71.86(9) . . ?
C24 C16 Zr1 74.92(9) . . ?
C15 C16 Zr1 118.81(10) . . ?
C16 C17 C18 108.49(13) . . ?
C16 C17 Zr1 76.16(9) . . ?
C18 C17 Zr1 75.17(9) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
Zr1 C17 H17 115.1 . . ?
C19 C18 C17 107.98(13) . . ?
C19 C18 Zr1 76.71(9) . . ?
C17 C18 Zr1 72.47(9) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Zr1 C18 H18 116.9 . . ?
C18 C19 C24 107.86(14) . . ?
C18 C19 C20 129.32(14) . . ?
C24 C19 C20 122.43(14) . . ?
C18 C19 Zr1 71.93(9) . . ?
C24 C19 Zr1 73.42(9) . . ?
C20 C19 Zr1 125.92(10) . . ?
C19 C20 C21 111.14(13) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.53(13) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 111.41(13) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 110.08(13) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C16 C24 C19 108.21(13) . . ?
C16 C24 C23 128.50(14) . . ?
C19 C24 C23 122.92(14) . . ?
C16 C24 Zr1 73.37(9) . . ?
C19 C24 Zr1 75.03(9) . . ?
C23 C24 Zr1 123.05(11) . . ?
C2 N1 C1 108.26(13) . . ?
C2 N1 Zr1 132.45(11) . . ?
C1 N1 Zr1 119.29(10) . . ?
C3 N2 C4 108.38(13) . . ?
C3 N2 Zr1 132.75(11) . . ?
C4 N2 Zr1 118.85(10) . . ?
N2 Zr1 N1 95.09(5) . . ?
N2 Zr1 C5 87.28(5) . . ?
N1 Zr1 C5 136.04(5) . . ?
N2 Zr1 C17 136.77(5) . . ?
N1 Zr1 C17 88.36(5) . . ?
C5 Zr1 C17 118.89(5) . . ?
N2 Zr1 C6 80.44(5) . . ?
N1 Zr1 C6 104.76(5) . . ?
C5 Zr1 C6 32.38(5) . . ?
C17 Zr1 C6 140.02(5) . . ?
N2 Zr1 C18 105.86(5) . . ?
N1 Zr1 C18 80.48(5) . . ?
C5 Zr1 C18 140.81(5) . . ?
C17 Zr1 C18 32.36(5) . . ?
C6 Zr1 C18 171.61(5) . . ?
N2 Zr1 C16 129.46(5) . . ?
N1 Zr1 C16 119.96(5) . . ?
C5 Zr1 C16 89.97(5) . . ?
C17 Zr1 C16 31.98(5) . . ?
C6 Zr1 C16 118.77(5) . . ?
C18 Zr1 C16 52.97(5) . . ?
N2 Zr1 C13 118.70(5) . . ?
N1 Zr1 C13 130.34(5) . . ?
C5 Zr1 C13 31.97(5) . . ?
C17 Zr1 C13 89.60(5) . . ?
C6 Zr1 C13 53.01(5) . . ?
C18 Zr1 C13 118.61(5) . . ?
C16 Zr1 C13 66.13(5) . . ?
N2 Zr1 C24 97.79(5) . . ?
N1 Zr1 C24 132.92(5) . . ?
C5 Zr1 C24 89.77(5) . . ?
C17 Zr1 C24 52.67(5) . . ?
C6 Zr1 C24 121.96(5) . . ?
C18 Zr1 C24 52.45(5) . . ?
C16 Zr1 C24 31.71(5) . . ?
C13 Zr1 C24 80.35(5) . . ?
N2 Zr1 C12 132.92(5) . . ?
N1 Zr1 C12 98.60(5) . . ?
C5 Zr1 C12 52.71(5) . . ?
C17 Zr1 C12 88.62(5) . . ?
C6 Zr1 C12 52.53(5) . . ?
C18 Zr1 C12 120.73(5) . . ?
C16 Zr1 C12 79.85(5) . . ?
C13 Zr1 C12 31.74(5) . . ?
C24 Zr1 C12 104.81(5) . . ?
N2 Zr1 C7 106.64(5) . . ?
N1 Zr1 C7 85.00(5) . . ?
C5 Zr1 C7 52.75(5) . . ?
C17 Zr1 C7 116.59(5) . . ?
C6 Zr1 C7 31.59(5) . . ?
C18 Zr1 C7 145.35(5) . . ?
C16 Zr1 C7 111.27(5) . . ?
C13 Zr1 C7 52.48(5) . . ?
C24 Zr1 C7 132.74(5) . . ?
C12 Zr1 C7 31.52(5) . . ?
N2 Zr1 C19 85.38(5) . . ?
N1 Zr1 C19 105.85(5) . . ?
C5 Zr1 C19 118.09(5) . . ?
C17 Zr1 C19 52.57(5) . . ?
C6 Zr1 C19 147.21(5) . . ?
C18 Zr1 C19 31.37(5) . . ?
C16 Zr1 C19 52.40(5) . . ?
C13 Zr1 C19 111.74(5) . . ?
C24 Zr1 C19 31.55(5) . . ?
C12 Zr1 C19 132.23(5) . . ?
C7 Zr1 C19 163.30(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
C13 C5 C6 C7 0.47(18) . . . . ?
Zr1 C5 C6 C7 -69.09(11) . . . . ?
C13 C5 C6 Zr1 69.56(11) . . . . ?
C5 C6 C7 C12 0.97(17) . . . . ?
Zr1 C6 C7 C12 -65.51(11) . . . . ?
C5 C6 C7 C8 -172.58(15) . . . . ?
Zr1 C6 C7 C8 120.94(16) . . . . ?
C5 C6 C7 Zr1 66.47(11) . . . . ?
C6 C7 C8 C9 -170.45(16) . . . . ?
C12 C7 C8 C9 16.9(2) . . . . ?
Zr1 C7 C8 C9 -75.75(17) . . . . ?
C7 C8 C9 C10 -47.06(19) . . . . ?
C8 C9 C10 C11 64.7(2) . . . . ?
C9 C10 C11 C12 -46.2(2) . . . . ?
C6 C7 C12 C13 -2.03(17) . . . . ?
C8 C7 C12 C13 172.02(14) . . . . ?
Zr1 C7 C12 C13 -66.29(11) . . . . ?
C6 C7 C12 C11 -175.17(14) . . . . ?
C8 C7 C12 C11 -1.1(2) . . . . ?
Zr1 C7 C12 C11 120.57(15) . . . . ?
C6 C7 C12 Zr1 64.26(10) . . . . ?
C8 C7 C12 Zr1 -121.68(14) . . . . ?
C10 C11 C12 C7 15.4(2) . . . . ?
C10 C11 C12 C13 -156.31(16) . . . . ?
C10 C11 C12 Zr1 108.55(14) . . . . ?
C6 C5 C13 C12 -1.71(18) . . . . ?
Zr1 C5 C13 C12 66.95(11) . . . . ?
C6 C5 C13 C14 178.78(15) . . . . ?
Zr1 C5 C13 C14 -112.56(15) . . . . ?
C6 C5 C13 Zr1 -68.66(11) . . . . ?
C7 C12 C13 C5 2.31(17) . . . . ?
C11 C12 C13 C5 174.97(15) . . . . ?
Zr1 C12 C13 C5 -64.87(11) . . . . ?
C7 C12 C13 C14 -178.17(14) . . . . ?
C11 C12 C13 C14 -5.5(3) . . . . ?
Zr1 C12 C13 C14 114.65(15) . . . . ?
C7 C12 C13 Zr1 67.18(11) . . . . ?
C11 C12 C13 Zr1 -120.17(16) . . . . ?
C5 C13 C14 C15 120.86(18) . . . . ?
C12 C13 C14 C15 -58.6(2) . . . . ?
Zr1 C13 C14 C15 32.92(17) . . . . ?
C13 C14 C15 C16 -40.78(19) . . . . ?
C14 C15 C16 C17 119.92(18) . . . . ?
C14 C15 C16 C24 -60.0(2) . . . . ?
C14 C15 C16 Zr1 31.61(18) . . . . ?
C24 C16 C17 C18 -1.81(18) . . . . ?
C15 C16 C17 C18 178.29(15) . . . . ?
Zr1 C16 C17 C18 -68.88(11) . . . . ?
C24 C16 C17 Zr1 67.08(11) . . . . ?
C15 C16 C17 Zr1 -112.83(16) . . . . ?
C16 C17 C18 C19 0.41(18) . . . . ?
Zr1 C17 C18 C19 -69.14(11) . . . . ?
C16 C17 C18 Zr1 69.55(11) . . . . ?
C17 C18 C19 C24 1.15(17) . . . . ?
Zr1 C18 C19 C24 -65.14(11) . . . . ?
C17 C18 C19 C20 -171.68(15) . . . . ?
Zr1 C18 C19 C20 122.03(17) . . . . ?
C17 C18 C19 Zr1 66.29(11) . . . . ?
C18 C19 C20 C21 -171.11(16) . . . . ?
C24 C19 C20 C21 17.0(2) . . . . ?
Zr1 C19 C20 C21 -75.49(16) . . . . ?
C19 C20 C21 C22 -47.15(18) . . . . ?
C20 C21 C22 C23 65.75(18) . . . . ?
C21 C22 C23 C24 -48.55(18) . . . . ?
C17 C16 C24 C19 2.51(17) . . . . ?
C15 C16 C24 C19 -177.58(14) . . . . ?
Zr1 C16 C24 C19 67.53(11) . . . . ?
C17 C16 C24 C23 175.66(15) . . . . ?
C15 C16 C24 C23 -4.4(3) . . . . ?
Zr1 C16 C24 C23 -119.32(16) . . . . ?
C17 C16 C24 Zr1 -65.02(11) . . . . ?
C15 C16 C24 Zr1 114.89(15) . . . . ?
C18 C19 C24 C16 -2.28(17) . . . . ?
C20 C19 C24 C16 171.16(14) . . . . ?
Zr1 C19 C24 C16 -66.43(11) . . . . ?
C18 C19 C24 C23 -175.89(14) . . . . ?
C20 C19 C24 C23 -2.5(2) . . . . ?
Zr1 C19 C24 C23 119.96(15) . . . . ?
C18 C19 C24 Zr1 64.15(11) . . . . ?
C20 C19 C24 Zr1 -122.41(14) . . . . ?
C22 C23 C24 C16 -154.34(16) . . . . ?
C22 C23 C24 C19 17.9(2) . . . . ?
C22 C23 C24 Zr1 111.00(13) . . . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_AX2298
_database_code_depnum_ccdc_archive 'CCDC 2181387'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Cl N Zr'
_chemical_formula_weight         435.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.0777(3)
_cell_length_b                   12.1942(4)
_cell_length_c                   44.1788(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5967.8(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.85

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(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            113014
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         1.732
_diffrn_reflns_theta_max         28.892
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15672
_reflns_number_gt                15088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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-2018/3 (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)+(0.0232P)²+4.3410P] 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_abs_structure_details 
;
 Flack x determined using 6469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.603(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15672
_refine_ls_number_parameters     720
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.098
_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 0.5788(3) 1.2012(3) -0.01978(9) 0.0377(8) Uani 1 1 d . . . . .
H1A H 0.531798 1.263296 -0.012039 0.057 Uiso 1 1 calc R U . . .
H1B H 0.524186 1.147701 -0.029083 0.057 Uiso 1 1 calc R U . . .
H1C H 0.636536 1.227427 -0.034939 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7353(3) 1.2253(3) 0.01614(9) 0.0360(8) Uani 1 1 d . . . . .
H2A H 0.791432 1.243037 -0.000299 0.054 Uiso 1 1 calc R U . . .
H2B H 0.779772 1.191140 0.032844 0.054 Uiso 1 1 calc R U . . .
H2C H 0.696424 1.292615 0.023310 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4936(3) 0.9356(3) -0.01119(7) 0.0264(7) Uani 1 1 d . . . . .
H3 H 0.513310 0.950760 -0.031691 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4281(2) 1.0053(3) 0.00838(7) 0.0272(6) Uani 1 1 d . . . . .
H4 H 0.395107 1.074742 0.003242 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4204(3) 0.9539(3) 0.03679(7) 0.0242(6) Uani 1 1 d . . . . .
C6 C 0.3480(3) 0.9888(3) 0.06403(8) 0.0346(7) Uani 1 1 d . . . . .
H6A H 0.261402 0.991526 0.058579 0.041 Uiso 1 1 calc R U . . .
H6B H 0.373134 1.063393 0.070222 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3654(4) 0.9102(4) 0.09049(9) 0.0462(10) Uani 1 1 d . . . . .
H7A H 0.440754 0.929800 0.101259 0.055 Uiso 1 1 calc R U . . .
H7B H 0.297565 0.919495 0.104844 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3719(4) 0.7925(3) 0.08112(10) 0.0430(9) Uani 1 1 d . . . . .
H8A H 0.296570 0.772395 0.070444 0.052 Uiso 1 1 calc R U . . .
H8B H 0.378476 0.745911 0.099391 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4798(3) 0.7703(3) 0.06037(8) 0.0300(7) Uani 1 1 d . . . . .
H9A H 0.555712 0.775960 0.072107 0.036 Uiso 1 1 calc R U . . .
H9B H 0.474213 0.694996 0.052088 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4812(3) 0.8518(3) 0.03490(7) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.5248(3) 0.8392(3) 0.00490(7) 0.0235(6) Uani 1 1 d . . . . .
C12 C 0.5928(3) 0.7423(3) -0.00773(8) 0.0301(7) Uani 1 1 d . . . . .
H12A H 0.612589 0.756141 -0.029242 0.036 Uiso 1 1 calc R U . . .
H12B H 0.541056 0.676202 -0.006739 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7093(3) 0.7217(3) 0.01000(8) 0.0284(7) Uani 1 1 d . . . . .
H13A H 0.689785 0.688289 0.029819 0.034 Uiso 1 1 calc R U . . .
H13B H 0.761233 0.669967 -0.001334 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7757(3) 0.8277(3) 0.01483(7) 0.0230(6) Uani 1 1 d . . . . .
C15 C 0.7978(3) 0.9095(3) -0.00752(7) 0.0250(6) Uani 1 1 d . . . . .
H15 H 0.772818 0.906637 -0.028075 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8633(2) 0.9958(3) 0.00625(6) 0.0246(6) Uani 1 1 d . . . . .
H16 H 0.892054 1.059787 -0.003683 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8788(3) 0.9709(3) 0.03718(7) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.9489(3) 1.0308(3) 0.06110(8) 0.0319(7) Uani 1 1 d . . . . .
H18A H 0.897257 1.087716 0.070454 0.038 Uiso 1 1 calc R U . . .
H18B H 1.019382 1.067570 0.051783 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9919(3) 0.9504(3) 0.08539(9) 0.0388(8) Uani 1 1 d . . . . .
H19A H 1.056026 0.902947 0.076910 0.047 Uiso 1 1 calc R U . . .
H19B H 1.026733 0.991872 0.102575 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8883(3) 0.8794(3) 0.09670(8) 0.0344(8) Uani 1 1 d . . . . .
H20A H 0.823090 0.927274 0.104473 0.041 Uiso 1 1 calc R U . . .
H20B H 0.917083 0.833279 0.113664 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8377(3) 0.8057(3) 0.07178(7) 0.0296(7) Uani 1 1 d . . . . .
H21A H 0.892805 0.742781 0.068660 0.035 Uiso 1 1 calc R U . . .
H21B H 0.758389 0.776496 0.078214 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8231(3) 0.8669(3) 0.04240(7) 0.0218(6) Uani 1 1 d . . . . .
C23 C 0.1186(4) 0.7327(3) 0.14643(12) 0.0468(10) Uani 1 1 d . . . . .
H23A H 0.066142 0.751997 0.163475 0.070 Uiso 1 1 calc R U . . .
H23B H 0.070499 0.697908 0.130489 0.070 Uiso 1 1 calc R U . . .
H23C H 0.156692 0.799213 0.138439 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2858(4) 0.7104(4) 0.17940(12) 0.0521(12) Uani 1 1 d . . . . .
H24A H 0.327206 0.773392 0.170339 0.078 Uiso 1 1 calc R U . . .
H24B H 0.345697 0.658195 0.187063 0.078 Uiso 1 1 calc R U . . .
H24C H 0.234731 0.735535 0.196133 0.078 Uiso 1 1 calc R U . . .
C25 C 0.0669(3) 0.4167(3) 0.17942(7) 0.0242(6) Uani 1 1 d . . . . .
H25 H 0.105148 0.413333 0.198649 0.029 Uiso 1 1 calc R U . . .
C26 C -0.0041(2) 0.5043(3) 0.16846(6) 0.0250(6) Uani 1 1 d . . . . .
H26 H -0.023950 0.569172 0.179282 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0404(3) 0.4791(3) 0.13883(7) 0.0233(6) Uani 1 1 d . . . . .
C28 C -0.1318(3) 0.5379(3) 0.11937(8) 0.0341(8) Uani 1 1 d D . . . .
H28A H -0.104847 0.614402 0.116060 0.041 Uiso 0.803(10) 1 calc R U P A 1
H28B H -0.210204 0.540317 0.130108 0.041 Uiso 0.803(10) 1 calc R U P A 1
H28C H -0.090090 0.595552 0.107547 0.041 Uiso 0.197(10) 1 calc R U P A 2
H28D H -0.191500 0.574481 0.132651 0.041 Uiso 0.197(10) 1 calc R U P A 2
C31 C -0.0264(3) 0.3149(3) 0.10277(8) 0.0332(8) Uani 1 1 d D . . . .
H31A H -0.032118 0.235133 0.106756 0.040 Uiso 0.803(10) 1 calc R U P A 1
H31B H 0.037496 0.326805 0.087456 0.040 Uiso 0.803(10) 1 calc R U P A 1
H31C H -0.072143 0.247347 0.107609 0.040 Uiso 0.197(10) 1 calc R U P A 2
H31D H 0.048077 0.293523 0.091877 0.040 Uiso 0.197(10) 1 calc R U P A 2
C32 C 0.0059(3) 0.3742(3) 0.13156(7) 0.0222(6) Uani 1 1 d . . . . .
C33 C 0.0712(3) 0.3345(3) 0.15671(7) 0.0225(6) Uani 1 1 d . . . . .
C34 C 0.1375(3) 0.2278(3) 0.15914(8) 0.0288(7) Uani 1 1 d . . . . .
H34A H 0.142532 0.192952 0.138932 0.035 Uiso 1 1 calc R U . . .
H34B H 0.092869 0.177610 0.172755 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2648(3) 0.2467(3) 0.17155(9) 0.0313(8) Uani 1 1 d . . . . .
H35A H 0.260235 0.259473 0.193650 0.038 Uiso 1 1 calc R U . . .
H35B H 0.314105 0.180119 0.168132 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3253(3) 0.3431(3) 0.15673(7) 0.0232(6) Uani 1 1 d . . . . .
C37 C 0.3650(3) 0.4400(3) 0.17149(7) 0.0258(6) Uani 1 1 d . . . . .
H37 H 0.355588 0.456236 0.192387 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4206(2) 0.5079(3) 0.14989(7) 0.0276(6) Uani 1 1 d . . . . .
H38 H 0.456247 0.577315 0.153785 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4147(3) 0.4559(3) 0.12165(7) 0.0241(6) Uani 1 1 d . . . . .
C40 C 0.4722(3) 0.4897(3) 0.09221(7) 0.0333(7) Uani 1 1 d . . . . .
H40A H 0.547969 0.530163 0.096309 0.040 Uiso 1 1 calc R U . . .
H40B H 0.417065 0.539031 0.080997 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4994(4) 0.3882(4) 0.07309(9) 0.0416(9) Uani 1 1 d . . . . .
H41A H 0.527058 0.411226 0.052750 0.050 Uiso 1 1 calc R U . . .
H41B H 0.565313 0.345716 0.082685 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3886(4) 0.3161(4) 0.06998(9) 0.0428(9) Uani 1 1 d . . . . .
H42A H 0.407439 0.254112 0.056293 0.051 Uiso 1 1 calc R U . . .
H42B H 0.322692 0.359208 0.060622 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3449(3) 0.2704(3) 0.10058(8) 0.0327(7) Uani 1 1 d . . . . .
H43A H 0.259771 0.246669 0.098641 0.039 Uiso 1 1 calc R U . . .
H43B H 0.393796 0.205391 0.105985 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3544(3) 0.3542(3) 0.12546(7) 0.0228(6) Uani 1 1 d . . . . .
C45 C 0.6320(4) -0.2032(3) 0.15193(10) 0.0417(9) Uani 1 1 d . . . . .
H45A H 0.688221 -0.230642 0.136566 0.063 Uiso 1 1 calc R U . . .
H45B H 0.574797 -0.152264 0.142505 0.063 Uiso 1 1 calc R U . . .
H45C H 0.587826 -0.264815 0.160846 0.063 Uiso 1 1 calc R U . . .
C46 C 0.7951(4) -0.2182(3) 0.18665(10) 0.0374(8) Uani 1 1 d . . . . .
H46A H 0.759875 -0.287377 0.193688 0.056 Uiso 1 1 calc R U . . .
H46B H 0.837019 -0.182233 0.203473 0.056 Uiso 1 1 calc R U . . .
H46C H 0.852560 -0.233026 0.170300 0.056 Uiso 1 1 calc R U . . .
C47 C 0.5381(3) 0.0642(3) 0.15868(7) 0.0246(6) Uani 1 1 d . . . . .
H47 H 0.553135 0.048985 0.137929 0.030 Uiso 1 1 calc R U . . .
C48 C 0.4803(2) -0.0069(3) 0.17958(7) 0.0266(6) Uani 1 1 d . . . . .
H48 H 0.449563 -0.077792 0.175168 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4762(3) 0.0453(3) 0.20786(7) 0.0229(6) Uani 1 1 d . . . . .
C50 C 0.4132(3) 0.0083(3) 0.23612(7) 0.0332(7) Uani 1 1 d D . . . .
H50A H 0.440571 -0.066740 0.241235 0.040 Uiso 0.671(10) 1 calc R U P B 1
H50B H 0.325283 0.005239 0.232253 0.040 Uiso 0.671(10) 1 calc R U P B 1
H50C H 0.464872 -0.043874 0.247399 0.040 Uiso 0.329(10) 1 calc R U P B 2
H50D H 0.336691 -0.029085 0.230910 0.040 Uiso 0.329(10) 1 calc R U P B 2
C53 C 0.5338(3) 0.2316(3) 0.23007(7) 0.0301(7) Uani 1 1 d D . . . .
H53A H 0.519322 0.305861 0.221757 0.036 Uiso 0.671(10) 1 calc R U P B 1
H53B H 0.613509 0.231536 0.240202 0.036 Uiso 0.671(10) 1 calc R U P B 1
H53C H 0.616248 0.262143 0.232005 0.036 Uiso 0.329(10) 1 calc R U P B 2
H53D H 0.479083 0.292687 0.224604 0.036 Uiso 0.329(10) 1 calc R U P B 2
C54 C 0.5331(3) 0.1486(3) 0.20483(7) 0.0210(6) Uani 1 1 d . . . . .
C55 C 0.5694(3) 0.1615(3) 0.17420(7) 0.0216(6) Uani 1 1 d . . . . .
C56 C 0.6303(3) 0.2599(3) 0.16026(8) 0.0275(7) Uani 1 1 d . . . . .
H56A H 0.576467 0.324394 0.161967 0.033 Uiso 1 1 calc R U . . .
H56B H 0.644774 0.245845 0.138491 0.033 Uiso 1 1 calc R U . . .
C57 C 0.7505(3) 0.2849(3) 0.17588(8) 0.0266(6) Uani 1 1 d . . . . .
H57A H 0.797240 0.337741 0.163550 0.032 Uiso 1 1 calc R U . . .
H57B H 0.735200 0.318536 0.195911 0.032 Uiso 1 1 calc R U . . .
C58 C 0.8218(3) 0.1815(3) 0.17979(7) 0.0221(6) Uani 1 1 d . . . . .
C59 C 0.8393(3) 0.0984(3) 0.15748(7) 0.0238(6) Uani 1 1 d . . . . .
H59 H 0.823364 0.107580 0.135347 0.029 Uiso 1 1 calc R U . . .
C60 C 0.9109(2) 0.0146(3) 0.17032(7) 0.0249(6) Uani 1 1 d . . . . .
H60 H 0.949698 -0.046708 0.158870 0.030 Uiso 1 1 calc R U . . .
C61 C 0.9350(3) 0.0422(3) 0.20063(7) 0.0260(6) Uani 1 1 d . . . . .
C62 C 1.0163(3) -0.0132(3) 0.22335(8) 0.0379(8) Uani 1 1 d . . . . .
H62A H 1.085654 -0.047218 0.212776 0.045 Uiso 1 1 calc R U . . .
H62B H 0.971191 -0.071906 0.233930 0.045 Uiso 1 1 calc R U . . .
C63 C 1.0617(4) 0.0702(4) 0.24621(10) 0.0510(11) Uani 1 1 d D . . . .
H63A H 1.102141 0.030640 0.262945 0.061 Uiso 1 1 calc R U . . .
H63B H 1.122908 0.117181 0.236292 0.061 Uiso 1 1 calc R U . . .
C64 C 0.9653(4) 0.1421(4) 0.25927(10) 0.0504(11) Uani 1 1 d D . . . .
H64A H 1.002458 0.193086 0.274015 0.061 Uiso 1 1 calc R U . . .
H64B H 0.906663 0.095840 0.270358 0.061 Uiso 1 1 calc R U . . .
C65 C 0.8981(3) 0.2085(3) 0.23534(8) 0.0318(7) Uani 1 1 d . . . . .
H65A H 0.818762 0.231093 0.243548 0.038 Uiso 1 1 calc R U . . .
H65B H 0.944650 0.275871 0.230798 0.038 Uiso 1 1 calc R U . . .
C66 C 0.8789(3) 0.1456(3) 0.20657(7) 0.0230(6) Uani 1 1 d . . . . .
Cl1 Cl 0.63953(8) 1.06311(8) 0.07838(2) 0.03245(18) Uani 1 1 d . . . . .
Cl2 Cl 0.16788(7) 0.54404(8) 0.08566(2) 0.0376(2) Uani 1 1 d . . . . .
Cl3 Cl 0.71504(7) -0.04172(8) 0.24756(2) 0.03391(19) Uani 1 1 d . . . . .
N1 N 0.6438(3) 1.1496(2) 0.00508(6) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.2112(3) 0.6572(2) 0.15664(8) 0.0332(7) Uani 1 1 d . . . . .
N3 N 0.6991(2) -0.1464(2) 0.17546(6) 0.0271(6) Uani 1 1 d . . . . .
Zr1 Zr 0.64581(2) 0.99716(2) 0.02537(2) 0.01865(6) Uani 1 1 d . . . . .
Zr2 Zr 0.19503(2) 0.49997(3) 0.13989(2) 0.01900(6) Uani 1 1 d . . . . .
Zr3 Zr 0.70120(2) 0.00975(2) 0.19348(2) 0.01819(6) Uani 1 1 d . . . . .
C51A C 0.4365(7) 0.0828(5) 0.26281(13) 0.0408(15) Uani 0.671(10) 1 d D U P B 1
H51A H 0.516267 0.065369 0.271711 0.049 Uiso 0.671(10) 1 calc R U P B 1
H51B H 0.374268 0.070042 0.278503 0.049 Uiso 0.671(10) 1 calc R U P B 1
C52A C 0.4340(6) 0.2026(5) 0.25320(13) 0.0387(15) Uani 0.671(10) 1 d D U P B 1
H52A H 0.443705 0.249360 0.271347 0.046 Uiso 0.671(10) 1 calc R U P B 1
H52B H 0.354237 0.219169 0.244178 0.046 Uiso 0.671(10) 1 calc R U P B 1
C51B C 0.3873(12) 0.1108(9) 0.2558(3) 0.040(3) Uani 0.329(10) 1 d D U P B 2
H51C H 0.321334 0.153268 0.246259 0.048 Uiso 0.329(10) 1 calc R U P B 2
H51D H 0.358605 0.086334 0.275914 0.048 Uiso 0.329(10) 1 calc R U P B 2
C52B C 0.4957(12) 0.1862(10) 0.2602(2) 0.039(3) Uani 0.329(10) 1 d D U P B 2
H52C H 0.473977 0.246979 0.274028 0.047 Uiso 0.329(10) 1 calc R U P B 2
H52D H 0.563215 0.144720 0.269381 0.047 Uiso 0.329(10) 1 calc R U P B 2
C29A C -0.1488(5) 0.4813(4) 0.08861(10) 0.0420(13) Uani 0.803(10) 1 d D U P A 1
H29A H -0.226952 0.504520 0.079833 0.050 Uiso 0.803(10) 1 calc R U P A 1
H29B H -0.084025 0.505671 0.074709 0.050 Uiso 0.803(10) 1 calc R U P A 1
C30A C -0.1464(4) 0.3567(4) 0.09072(12) 0.0418(13) Uani 0.803(10) 1 d D U P A 1
H30A H -0.212171 0.331900 0.104248 0.050 Uiso 0.803(10) 1 calc R U P A 1
H30B H -0.160976 0.325169 0.070408 0.050 Uiso 0.803(10) 1 calc R U P A 1
C29B C -0.1977(15) 0.4625(15) 0.0978(4) 0.042(4) Uani 0.197(10) 1 d D U P A 2
H29C H -0.241808 0.505858 0.082441 0.051 Uiso 0.197(10) 1 calc R U P A 2
H29D H -0.256548 0.416832 0.109007 0.051 Uiso 0.197(10) 1 calc R U P A 2
C30B C -0.1034(18) 0.3903(17) 0.0827(4) 0.041(4) Uani 0.197(10) 1 d D U P A 2
H30C H -0.047750 0.438673 0.071296 0.050 Uiso 0.197(10) 1 calc R U P A 2
H30D H -0.145337 0.343659 0.067631 0.050 Uiso 0.197(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.457(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.456(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.413(5) . ?
C3 C11 1.416(5) . ?
C3 Zr1 2.453(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 Zr1 2.528(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.419(4) . ?
C5 C6 1.507(4) . ?
C5 Zr1 2.602(3) . ?
C6 C7 1.523(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.495(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.530(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.502(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.419(4) . ?
C10 Zr1 2.577(3) . ?
C11 C12 1.508(4) . ?
C11 Zr1 2.515(3) . ?
C12 C13 1.530(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.503(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C22 1.410(4) . ?
C14 C15 1.424(4) . ?
C14 Zr1 2.561(3) . ?
C15 C16 1.416(5) . ?
C15 Zr1 2.467(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(4) . ?
C16 Zr1 2.553(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.428(4) . ?
C17 C18 1.501(4) . ?
C17 Zr1 2.652(3) . ?
C18 C19 1.530(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.528(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.506(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 Zr1 2.636(3) . ?
C23 N2 1.450(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N2 1.454(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.413(5) . ?
C25 C33 1.418(4) . ?
C25 Zr2 2.469(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(4) . ?
C26 Zr2 2.542(3) . ?
C26 H26 0.9500 . ?
C27 C32 1.415(4) . ?
C27 C28 1.510(4) . ?
C27 Zr2 2.621(3) . ?
C28 C29B 1.511(10) . ?
C28 C29A 1.536(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C31 C32 1.506(4) . ?
C31 C30A 1.520(5) . ?
C31 C30B 1.537(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 C33 1.411(4) . ?
C32 Zr2 2.623(3) . ?
C33 C34 1.499(5) . ?
C33 Zr2 2.550(3) . ?
C34 C35 1.531(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.503(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.419(5) . ?
C36 C44 1.425(4) . ?
C36 Zr2 2.509(3) . ?
C37 C38 1.405(5) . ?
C37 Zr2 2.455(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(4) . ?
C38 Zr2 2.539(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.419(4) . ?
C39 C40 1.506(4) . ?
C39 Zr2 2.619(3) . ?
C40 C41 1.529(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.517(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.540(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.504(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 Zr2 2.585(3) . ?
C45 N3 1.453(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N3 1.463(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C55 1.414(4) . ?
C47 C48 1.419(5) . ?
C47 Zr3 2.463(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(4) . ?
C48 Zr3 2.531(3) . ?
C48 H48 0.9500 . ?
C49 C54 1.415(4) . ?
C49 C50 1.500(4) . ?
C49 Zr3 2.608(3) . ?
C50 C51A 1.511(6) . ?
C50 C51B 1.549(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C53 C52B 1.502(8) . ?
C53 C54 1.506(4) . ?
C53 C52A 1.547(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C54 C55 1.421(4) . ?
C54 Zr3 2.567(3) . ?
C55 C56 1.507(4) . ?
C55 Zr3 2.507(3) . ?
C56 C57 1.531(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.498(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C66 1.411(4) . ?
C58 C59 1.426(5) . ?
C58 Zr3 2.556(3) . ?
C59 C60 1.413(4) . ?
C59 Zr3 2.457(3) . ?
C59 H59 1.0000 . ?
C60 C61 1.406(4) . ?
C60 Zr3 2.539(3) . ?
C60 H60 1.0000 . ?
C61 C66 1.430(5) . ?
C61 C62 1.508(4) . ?
C61 Zr3 2.639(3) . ?
C62 C63 1.519(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.497(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.526(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.500(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 Zr3 2.637(3) . ?
Cl1 Zr1 2.4772(8) . ?
Cl2 Zr2 2.4737(8) . ?
Cl3 Zr3 2.4752(8) . ?
N1 Zr1 2.064(3) . ?
N2 Zr2 2.063(3) . ?
N3 Zr3 2.064(3) . ?
C51A C52A 1.521(7) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C51B C52B 1.525(10) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C29A C30A 1.522(6) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C29B C30B 1.522(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C11 108.5(3) . . ?
C4 C3 Zr1 76.44(17) . . ?
C11 C3 Zr1 75.87(17) . . ?
C4 C3 H3 125.7 . . ?
C11 C3 H3 125.7 . . ?
Zr1 C3 H3 114.2 . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 Zr1 77.03(16) . . ?
C3 C4 Zr1 70.64(16) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Zr1 C4 H4 118.2 . . ?
C4 C5 C10 108.1(3) . . ?
C4 C5 C6 128.3(3) . . ?
C10 C5 C6 123.2(3) . . ?
C4 C5 Zr1 71.21(16) . . ?
C10 C5 Zr1 73.16(17) . . ?
C6 C5 Zr1 127.4(2) . . ?
C5 C6 C7 111.6(3) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 113.4(3) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 112.0(3) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 109.8(3) . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C5 108.1(3) . . ?
C11 C10 C9 129.2(3) . . ?
C5 C10 C9 122.1(3) . . ?
C11 C10 Zr1 71.43(17) . . ?
C5 C10 Zr1 75.05(17) . . ?
C9 C10 Zr1 125.8(2) . . ?
C3 C11 C10 107.2(3) . . ?
C3 C11 C12 125.9(3) . . ?
C10 C11 C12 126.9(3) . . ?
C3 C11 Zr1 71.04(18) . . ?
C10 C11 Zr1 76.25(18) . . ?
C12 C11 Zr1 117.8(2) . . ?
C11 C12 C13 111.1(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.2(3) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C22 C14 C15 107.3(3) . . ?
C22 C14 C13 126.6(3) . . ?
C15 C14 C13 126.0(3) . . ?
C22 C14 Zr1 77.22(18) . . ?
C15 C14 Zr1 69.97(18) . . ?
C13 C14 Zr1 116.4(2) . . ?
C16 C15 C14 108.1(3) . . ?
C16 C15 Zr1 76.99(17) . . ?
C14 C15 Zr1 77.19(18) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Zr1 C15 H15 112.4 . . ?
C17 C16 C15 108.5(3) . . ?
C17 C16 Zr1 78.19(16) . . ?
C15 C16 Zr1 70.30(16) . . ?
C17 C16 H16 125.7 . . ?
C15 C16 H16 125.7 . . ?
Zr1 C16 H16 117.6 . . ?
C16 C17 C22 107.2(3) . . ?
C16 C17 C18 129.8(3) . . ?
C22 C17 C18 122.8(3) . . ?
C16 C17 Zr1 70.44(15) . . ?
C22 C17 Zr1 73.69(17) . . ?
C18 C17 Zr1 125.7(2) . . ?
C17 C18 C19 110.1(3) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 111.1(3) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 112.0(3) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.6(3) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C14 C22 C17 108.8(3) . . ?
C14 C22 C21 128.1(3) . . ?
C17 C22 C21 122.2(3) . . ?
C14 C22 Zr1 71.34(18) . . ?
C17 C22 Zr1 74.97(17) . . ?
C21 C22 Zr1 128.7(2) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C33 108.1(3) . . ?
C26 C25 Zr2 76.50(17) . . ?
C33 C25 Zr2 76.75(17) . . ?
C26 C25 H25 126.0 . . ?
C33 C25 H25 126.0 . . ?
Zr2 C25 H25 113.2 . . ?
C27 C26 C25 108.3(3) . . ?
C27 C26 Zr2 77.33(16) . . ?
C25 C26 Zr2 70.79(16) . . ?
C27 C26 H26 125.9 . . ?
C25 C26 H26 125.9 . . ?
Zr2 C26 H26 117.9 . . ?
C26 C27 C32 107.8(3) . . ?
C26 C27 C28 128.2(3) . . ?
C32 C27 C28 122.9(3) . . ?
C26 C27 Zr2 71.17(16) . . ?
C32 C27 Zr2 74.42(16) . . ?
C28 C27 Zr2 129.1(2) . . ?
C27 C28 C29B 113.1(8) . . ?
C27 C28 C29A 111.8(3) . . ?
C27 C28 H28A 109.2 . . ?
C29A C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29A C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 H28C 108.9 . . ?
C29B C28 H28C 108.9 . . ?
C27 C28 H28D 108.9 . . ?
C29B C28 H28D 108.9 . . ?
H28C C28 H28D 107.8 . . ?
C32 C31 C30A 110.0(3) . . ?
C32 C31 C30B 109.4(8) . . ?
C32 C31 H31A 109.7 . . ?
C30A C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30A C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31C 109.8 . . ?
C30B C31 H31C 109.8 . . ?
C32 C31 H31D 109.8 . . ?
C30B C31 H31D 109.8 . . ?
H31C C31 H31D 108.2 . . ?
C33 C32 C27 108.4(3) . . ?
C33 C32 C31 128.5(3) . . ?
C27 C32 C31 122.6(3) . . ?
C33 C32 Zr2 71.35(17) . . ?
C27 C32 Zr2 74.26(17) . . ?
C31 C32 Zr2 126.1(2) . . ?
C32 C33 C25 107.3(3) . . ?
C32 C33 C34 127.2(3) . . ?
C25 C33 C34 125.4(3) . . ?
C32 C33 Zr2 77.02(17) . . ?
C25 C33 Zr2 70.47(17) . . ?
C34 C33 Zr2 116.4(2) . . ?
C33 C34 C35 110.2(3) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 111.9(3) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C44 107.2(3) . . ?
C37 C36 C35 126.1(3) . . ?
C44 C36 C35 126.7(3) . . ?
C37 C36 Zr2 71.33(18) . . ?
C44 C36 Zr2 76.74(17) . . ?
C35 C36 Zr2 118.0(2) . . ?
C38 C37 C36 108.3(3) . . ?
C38 C37 Zr2 76.98(17) . . ?
C36 C37 Zr2 75.47(17) . . ?
C38 C37 H37 125.8 . . ?
C36 C37 H37 125.8 . . ?
Zr2 C37 H37 114.0 . . ?
C39 C38 C37 108.5(3) . . ?
C39 C38 Zr2 77.39(17) . . ?
C37 C38 Zr2 70.39(16) . . ?
C39 C38 H38 125.7 . . ?
C37 C38 H38 125.7 . . ?
Zr2 C38 H38 118.3 . . ?
C38 C39 C44 108.2(3) . . ?
C38 C39 C40 128.7(3) . . ?
C44 C39 C40 122.7(3) . . ?
C38 C39 Zr2 71.15(16) . . ?
C44 C39 Zr2 72.89(17) . . ?
C40 C39 Zr2 127.1(2) . . ?
C39 C40 C41 109.8(3) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C40 111.1(3) . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C43 112.6(3) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 112.0(3) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C39 C44 C36 107.7(3) . . ?
C39 C44 C43 122.7(3) . . ?
C36 C44 C43 128.9(3) . . ?
C39 C44 Zr2 75.47(18) . . ?
C36 C44 Zr2 70.82(17) . . ?
C43 C44 Zr2 126.8(2) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C55 C47 C48 107.9(3) . . ?
C55 C47 Zr3 75.16(17) . . ?
C48 C47 Zr3 76.13(17) . . ?
C55 C47 H47 126.0 . . ?
C48 C47 H47 126.0 . . ?
Zr3 C47 H47 114.9 . . ?
C49 C48 C47 108.5(3) . . ?
C49 C48 Zr3 77.22(16) . . ?
C47 C48 Zr3 70.90(16) . . ?
C49 C48 H48 125.7 . . ?
C47 C48 H48 125.7 . . ?
Zr3 C48 H48 118.0 . . ?
C48 C49 C54 107.8(3) . . ?
C48 C49 C50 128.3(3) . . ?
C54 C49 C50 123.6(3) . . ?
C48 C49 Zr3 71.15(15) . . ?
C54 C49 Zr3 72.54(16) . . ?
C50 C49 Zr3 126.7(2) . . ?
C49 C50 C51A 112.9(3) . . ?
C49 C50 C51B 108.1(5) . . ?
C49 C50 H50A 109.0 . . ?
C51A C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C51A C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
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 . . ?
C52B C53 C54 114.0(5) . . ?
C54 C53 C52A 109.4(3) . . ?
C54 C53 H53A 109.8 . . ?
C52A C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C52A C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C52B C53 H53C 108.7 . . ?
C54 C53 H53C 108.7 . . ?
C52B C53 H53D 108.7 . . ?
C54 C53 H53D 108.7 . . ?
H53C C53 H53D 107.6 . . ?
C49 C54 C55 108.4(3) . . ?
C49 C54 C53 122.1(3) . . ?
C55 C54 C53 129.0(3) . . ?
C49 C54 Zr3 75.74(17) . . ?
C55 C54 Zr3 71.42(17) . . ?
C53 C54 Zr3 125.7(2) . . ?
C47 C55 C54 107.4(3) . . ?
C47 C55 C56 125.4(3) . . ?
C54 C55 C56 127.2(3) . . ?
C47 C55 Zr3 71.79(17) . . ?
C54 C55 Zr3 76.09(17) . . ?
C56 C55 Zr3 117.77(19) . . ?
C55 C56 C57 111.3(3) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C58 C57 C56 110.0(3) . . ?
C58 C57 H57A 109.7 . . ?
C56 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C66 C58 C59 107.4(3) . . ?
C66 C58 C57 126.4(3) . . ?
C59 C58 C57 126.1(3) . . ?
C66 C58 Zr3 77.42(18) . . ?
C59 C58 Zr3 69.69(17) . . ?
C57 C58 Zr3 116.2(2) . . ?
C60 C59 C58 108.2(3) . . ?
C60 C59 Zr3 76.81(17) . . ?
C58 C59 Zr3 77.32(17) . . ?
C60 C59 H59 124.9 . . ?
C58 C59 H59 124.9 . . ?
Zr3 C59 H59 124.9 . . ?
C61 C60 C59 108.4(3) . . ?
C61 C60 Zr3 78.20(17) . . ?
C59 C60 Zr3 70.40(16) . . ?
C61 C60 H60 125.4 . . ?
C59 C60 H60 125.4 . . ?
Zr3 C60 H60 125.4 . . ?
C60 C61 C66 107.6(3) . . ?
C60 C61 C62 129.8(3) . . ?
C66 C61 C62 122.2(3) . . ?
C60 C61 Zr3 70.37(16) . . ?
C66 C61 Zr3 74.18(17) . . ?
C62 C61 Zr3 126.7(2) . . ?
C61 C62 C63 109.9(3) . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C63 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C64 C63 C62 114.4(3) . . ?
C64 C63 H63A 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C63 C64 C65 113.1(4) . . ?
C63 C64 H64A 109.0 . . ?
C65 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
C65 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C66 C65 C64 112.6(3) . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C64 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C58 C66 C61 108.3(3) . . ?
C58 C66 C65 128.0(3) . . ?
C61 C66 C65 123.0(3) . . ?
C58 C66 Zr3 71.09(17) . . ?
C61 C66 Zr3 74.36(18) . . ?
C65 C66 Zr3 127.8(2) . . ?
C2 N1 C1 108.9(3) . . ?
C2 N1 Zr1 114.7(2) . . ?
C1 N1 Zr1 136.2(2) . . ?
C23 N2 C24 109.5(3) . . ?
C23 N2 Zr2 114.7(3) . . ?
C24 N2 Zr2 135.4(3) . . ?
C45 N3 C46 109.2(3) . . ?
C45 N3 Zr3 136.1(2) . . ?
C46 N3 Zr3 114.4(2) . . ?
N1 Zr1 C3 88.98(11) . . ?
N1 Zr1 C15 98.15(11) . . ?
C3 Zr1 C15 87.06(11) . . ?
N1 Zr1 Cl1 96.78(8) . . ?
C3 Zr1 Cl1 134.64(8) . . ?
C15 Zr1 Cl1 135.77(8) . . ?
N1 Zr1 C11 121.85(11) . . ?
C3 Zr1 C11 33.09(11) . . ?
C15 Zr1 C11 79.64(10) . . ?
Cl1 Zr1 C11 125.00(8) . . ?
N1 Zr1 C4 79.94(11) . . ?
C3 Zr1 C4 32.92(11) . . ?
C15 Zr1 C4 119.54(11) . . ?
Cl1 Zr1 C4 103.96(8) . . ?
C11 Zr1 C4 54.17(11) . . ?
N1 Zr1 C16 82.67(11) . . ?
C3 Zr1 C16 115.40(10) . . ?
C15 Zr1 C16 32.70(11) . . ?
Cl1 Zr1 C16 109.96(7) . . ?
C11 Zr1 C16 112.28(11) . . ?
C4 Zr1 C16 143.35(9) . . ?
N1 Zr1 C14 130.83(11) . . ?
C3 Zr1 C14 91.12(11) . . ?
C15 Zr1 C14 32.84(10) . . ?
Cl1 Zr1 C14 116.72(8) . . ?
C11 Zr1 C14 67.44(10) . . ?
C4 Zr1 C14 120.93(11) . . ?
C16 Zr1 C14 53.43(11) . . ?
N1 Zr1 C10 133.06(10) . . ?
C3 Zr1 C10 53.89(10) . . ?
C15 Zr1 C10 106.30(10) . . ?
Cl1 Zr1 C10 92.81(7) . . ?
C11 Zr1 C10 32.32(10) . . ?
C4 Zr1 C10 53.18(11) . . ?
C16 Zr1 C10 135.81(11) . . ?
C14 Zr1 C10 82.66(10) . . ?
N1 Zr1 C5 104.85(11) . . ?
C3 Zr1 C5 53.53(10) . . ?
C15 Zr1 C5 132.94(10) . . ?
Cl1 Zr1 C5 81.70(7) . . ?
C11 Zr1 C5 53.33(10) . . ?
C4 Zr1 C5 31.76(10) . . ?
C16 Zr1 C5 165.60(11) . . ?
C14 Zr1 C5 114.28(10) . . ?
C10 Zr1 C5 31.79(10) . . ?
N1 Zr1 C22 132.45(11) . . ?
C3 Zr1 C22 121.05(10) . . ?
C15 Zr1 C22 53.03(10) . . ?
Cl1 Zr1 C22 86.94(7) . . ?
C11 Zr1 C22 92.20(10) . . ?
C4 Zr1 C22 145.02(11) . . ?
C16 Zr1 C22 52.22(10) . . ?
C14 Zr1 C22 31.44(9) . . ?
C10 Zr1 C22 93.78(9) . . ?
C5 Zr1 C22 122.53(10) . . ?
N1 Zr1 C17 101.83(10) . . ?
C3 Zr1 C17 139.59(10) . . ?
C15 Zr1 C17 53.10(10) . . ?
Cl1 Zr1 C17 83.14(7) . . ?
C11 Zr1 C17 119.79(10) . . ?
C4 Zr1 C17 172.51(11) . . ?
C16 Zr1 C17 31.37(9) . . ?
C14 Zr1 C17 52.51(10) . . ?
C10 Zr1 C17 124.95(10) . . ?
C5 Zr1 C17 150.60(10) . . ?
C22 Zr1 C17 31.34(9) . . ?
N2 Zr2 C37 90.34(12) . . ?
N2 Zr2 C25 100.28(12) . . ?
C37 Zr2 C25 85.18(11) . . ?
N2 Zr2 Cl2 98.99(10) . . ?
C37 Zr2 Cl2 135.12(8) . . ?
C25 Zr2 Cl2 134.80(7) . . ?
N2 Zr2 C36 123.50(12) . . ?
C37 Zr2 C36 33.20(11) . . ?
C25 Zr2 C36 78.88(10) . . ?
Cl2 Zr2 C36 121.52(8) . . ?
N2 Zr2 C38 79.44(12) . . ?
C37 Zr2 C38 32.62(11) . . ?
C25 Zr2 C38 117.26(10) . . ?
Cl2 Zr2 C38 106.25(7) . . ?
C36 Zr2 C38 53.94(11) . . ?
N2 Zr2 C26 82.99(12) . . ?
C37 Zr2 C26 112.91(10) . . ?
C25 Zr2 C26 32.71(10) . . ?
Cl2 Zr2 C26 111.77(7) . . ?
C36 Zr2 C26 111.58(11) . . ?
C38 Zr2 C26 140.06(9) . . ?
N2 Zr2 C33 132.64(12) . . ?
C37 Zr2 C33 90.64(10) . . ?
C25 Zr2 C33 32.78(10) . . ?
Cl2 Zr2 C33 112.88(7) . . ?
C36 Zr2 C33 67.65(10) . . ?
C38 Zr2 C33 120.56(11) . . ?
C26 Zr2 C33 53.49(11) . . ?
N2 Zr2 C44 131.91(11) . . ?
C37 Zr2 C44 53.96(10) . . ?
C25 Zr2 C44 106.50(10) . . ?
Cl2 Zr2 C44 89.64(7) . . ?
C36 Zr2 C44 32.44(10) . . ?
C38 Zr2 C44 52.91(11) . . ?
C26 Zr2 C44 136.83(11) . . ?
C33 Zr2 C44 83.98(10) . . ?
N2 Zr2 C39 102.71(11) . . ?
C37 Zr2 C39 53.23(10) . . ?
C25 Zr2 C39 131.86(10) . . ?
Cl2 Zr2 C39 81.92(7) . . ?
C36 Zr2 C39 53.17(10) . . ?
C38 Zr2 C39 31.46(10) . . ?
C26 Zr2 C39 164.43(10) . . ?
C33 Zr2 C39 115.29(10) . . ?
C44 Zr2 C39 31.64(10) . . ?
N2 Zr2 C27 100.57(11) . . ?
C37 Zr2 C27 138.10(10) . . ?
C25 Zr2 C27 53.18(9) . . ?
Cl2 Zr2 C27 83.27(7) . . ?
C36 Zr2 C27 120.23(10) . . ?
C38 Zr2 C27 170.40(10) . . ?
C26 Zr2 C27 31.50(9) . . ?
C33 Zr2 C27 52.64(10) . . ?
C44 Zr2 C27 127.47(10) . . ?
C39 Zr2 C27 154.05(10) . . ?
N2 Zr2 C32 131.57(11) . . ?
C37 Zr2 C32 121.21(10) . . ?
C25 Zr2 C32 53.09(10) . . ?
Cl2 Zr2 C32 83.92(7) . . ?
C36 Zr2 C32 93.16(10) . . ?
C38 Zr2 C32 146.37(11) . . ?
C26 Zr2 C32 52.31(10) . . ?
C33 Zr2 C32 31.63(10) . . ?
C44 Zr2 C32 96.24(10) . . ?
C39 Zr2 C32 125.39(10) . . ?
C27 Zr2 C32 31.32(10) . . ?
N3 Zr3 C59 99.39(11) . . ?
N3 Zr3 C47 89.97(11) . . ?
C59 Zr3 C47 86.22(11) . . ?
N3 Zr3 Cl3 98.00(8) . . ?
C59 Zr3 Cl3 134.25(8) . . ?
C47 Zr3 Cl3 135.74(8) . . ?
N3 Zr3 C55 122.93(11) . . ?
C59 Zr3 C55 79.49(10) . . ?
C47 Zr3 C55 33.05(10) . . ?
Cl3 Zr3 C55 123.47(7) . . ?
N3 Zr3 C48 79.74(11) . . ?
C59 Zr3 C48 118.68(10) . . ?
C47 Zr3 C48 32.97(10) . . ?
Cl3 Zr3 C48 105.89(7) . . ?
C55 Zr3 C48 54.10(11) . . ?
N3 Zr3 C60 82.90(11) . . ?
C59 Zr3 C60 32.79(10) . . ?
C47 Zr3 C60 114.41(10) . . ?
Cl3 Zr3 C60 109.77(7) . . ?
C55 Zr3 C60 112.24(10) . . ?
C48 Zr3 C60 142.07(10) . . ?
N3 Zr3 C58 132.09(11) . . ?
C59 Zr3 C58 32.99(10) . . ?
C47 Zr3 C58 90.86(10) . . ?
Cl3 Zr3 C58 113.81(7) . . ?
C55 Zr3 C58 67.60(10) . . ?
C48 Zr3 C58 120.89(11) . . ?
C60 Zr3 C58 53.65(11) . . ?
N3 Zr3 C54 132.53(10) . . ?
C59 Zr3 C54 106.72(10) . . ?
C47 Zr3 C54 53.98(10) . . ?
Cl3 Zr3 C54 91.36(7) . . ?
C55 Zr3 C54 32.50(9) . . ?
C48 Zr3 C54 53.03(11) . . ?
C60 Zr3 C54 136.64(10) . . ?
C58 Zr3 C54 83.39(10) . . ?
N3 Zr3 C49 103.69(11) . . ?
C59 Zr3 C49 132.79(10) . . ?
C47 Zr3 C49 53.59(10) . . ?
Cl3 Zr3 C49 82.31(7) . . ?
C55 Zr3 C49 53.39(10) . . ?
C48 Zr3 C49 31.63(10) . . ?
C60 Zr3 C49 165.58(10) . . ?
C58 Zr3 C49 114.89(10) . . ?
C54 Zr3 C49 31.73(10) . . ?
N3 Zr3 C66 132.25(10) . . ?
C59 Zr3 C66 53.19(10) . . ?
C47 Zr3 C66 121.01(11) . . ?
Cl3 Zr3 C66 84.34(7) . . ?
C55 Zr3 C66 92.60(10) . . ?
C48 Zr3 C66 145.61(11) . . ?
C60 Zr3 C66 52.45(10) . . ?
C58 Zr3 C66 31.48(9) . . ?
C54 Zr3 C66 94.84(10) . . ?
C49 Zr3 C66 123.75(10) . . ?
N3 Zr3 C61 101.26(11) . . ?
C59 Zr3 C61 53.17(10) . . ?
C47 Zr3 C61 138.95(10) . . ?
Cl3 Zr3 C61 82.05(7) . . ?
C55 Zr3 C61 120.10(10) . . ?
C48 Zr3 C61 171.85(10) . . ?
C60 Zr3 C61 31.43(10) . . ?
C58 Zr3 C61 52.61(10) . . ?
C54 Zr3 C61 126.16(10) . . ?
C49 Zr3 C61 152.10(10) . . ?
C66 Zr3 C61 31.46(10) . . ?
C50 C51A C52A 110.9(5) . . ?
C50 C51A H51A 109.5 . . ?
C52A C51A H51A 109.5 . . ?
C50 C51A H51B 109.5 . . ?
C52A C51A H51B 109.5 . . ?
H51A C51A H51B 108.1 . . ?
C51A C52A C53 113.0(5) . . ?
C51A C52A H52A 109.0 . . ?
C53 C52A H52A 109.0 . . ?
C51A C52A H52B 109.0 . . ?
C53 C52A H52B 109.0 . . ?
H52A C52A H52B 107.8 . . ?
C52B C51B C50 114.3(9) . . ?
C52B C51B H51C 108.7 . . ?
C50 C51B H51C 108.7 . . ?
C52B C51B H51D 108.7 . . ?
C50 C51B H51D 108.7 . . ?
H51C C51B H51D 107.6 . . ?
C53 C52B C51B 109.3(9) . . ?
C53 C52B H52C 109.8 . . ?
C51B C52B H52C 109.8 . . ?
C53 C52B H52D 109.8 . . ?
C51B C52B H52D 109.8 . . ?
H52C C52B H52D 108.3 . . ?
C30A C29A C28 113.1(4) . . ?
C30A C29A H29A 109.0 . . ?
C28 C29A H29A 109.0 . . ?
C30A C29A H29B 109.0 . . ?
C28 C29A H29B 109.0 . . ?
H29A C29A H29B 107.8 . . ?
C31 C30A C29A 111.9(4) . . ?
C31 C30A H30A 109.2 . . ?
C29A C30A H30A 109.2 . . ?
C31 C30A H30B 109.2 . . ?
C29A C30A H30B 109.2 . . ?
H30A C30A H30B 107.9 . . ?
C28 C29B C30B 107.3(14) . . ?
C28 C29B H29C 110.2 . . ?
C30B C29B H29C 110.2 . . ?
C28 C29B H29D 110.2 . . ?
C30B C29B H29D 110.2 . . ?
H29C C29B H29D 108.5 . . ?
C29B C30B C31 118.2(14) . . ?
C29B C30B H30C 107.8 . . ?
C31 C30B H30C 107.8 . . ?
C29B C30B H30D 107.8 . . ?
C31 C30B H30D 107.8 . . ?
H30C C30B H30D 107.1 . . ?

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
C11 C3 C4 C5 1.2(3) . . . . ?
Zr1 C3 C4 C5 -68.6(2) . . . . ?
C11 C3 C4 Zr1 69.8(2) . . . . ?
C3 C4 C5 C10 0.0(3) . . . . ?
Zr1 C4 C5 C10 -64.4(2) . . . . ?
C3 C4 C5 C6 -172.3(3) . . . . ?
Zr1 C4 C5 C6 123.3(3) . . . . ?
C3 C4 C5 Zr1 64.4(2) . . . . ?
C4 C5 C6 C7 -179.7(3) . . . . ?
C10 C5 C6 C7 9.1(5) . . . . ?
Zr1 C5 C6 C7 -84.7(4) . . . . ?
C5 C6 C7 C8 -38.9(5) . . . . ?
C6 C7 C8 C9 62.1(5) . . . . ?
C7 C8 C9 C10 -50.6(4) . . . . ?
C4 C5 C10 C11 -1.2(3) . . . . ?
C6 C5 C10 C11 171.6(3) . . . . ?
Zr1 C5 C10 C11 -64.3(2) . . . . ?
C4 C5 C10 C9 -173.7(3) . . . . ?
C6 C5 C10 C9 -0.9(5) . . . . ?
Zr1 C5 C10 C9 123.2(3) . . . . ?
C4 C5 C10 Zr1 63.1(2) . . . . ?
C6 C5 C10 Zr1 -124.1(3) . . . . ?
C8 C9 C10 C11 -149.7(3) . . . . ?
C8 C9 C10 C5 21.1(4) . . . . ?
C8 C9 C10 Zr1 115.6(3) . . . . ?
C4 C3 C11 C10 -1.9(3) . . . . ?
Zr1 C3 C11 C10 68.3(2) . . . . ?
C4 C3 C11 C12 178.7(3) . . . . ?
Zr1 C3 C11 C12 -111.1(3) . . . . ?
C4 C3 C11 Zr1 -70.2(2) . . . . ?
C5 C10 C11 C3 1.9(3) . . . . ?
C9 C10 C11 C3 173.7(3) . . . . ?
Zr1 C10 C11 C3 -64.8(2) . . . . ?
C5 C10 C11 C12 -178.7(3) . . . . ?
C9 C10 C11 C12 -6.9(5) . . . . ?
Zr1 C10 C11 C12 114.6(3) . . . . ?
C5 C10 C11 Zr1 66.6(2) . . . . ?
C9 C10 C11 Zr1 -121.5(3) . . . . ?
C3 C11 C12 C13 120.8(3) . . . . ?
C10 C11 C12 C13 -58.5(4) . . . . ?
Zr1 C11 C12 C13 34.9(4) . . . . ?
C11 C12 C13 C14 -46.2(4) . . . . ?
C12 C13 C14 C22 131.1(3) . . . . ?
C12 C13 C14 C15 -46.0(4) . . . . ?
C12 C13 C14 Zr1 37.6(3) . . . . ?
C22 C14 C15 C16 2.6(4) . . . . ?
C13 C14 C15 C16 -179.8(3) . . . . ?
Zr1 C14 C15 C16 71.5(2) . . . . ?
C22 C14 C15 Zr1 -68.9(2) . . . . ?
C13 C14 C15 Zr1 108.7(3) . . . . ?
C14 C15 C16 C17 -2.1(3) . . . . ?
Zr1 C15 C16 C17 69.6(2) . . . . ?
C14 C15 C16 Zr1 -71.6(2) . . . . ?
C15 C16 C17 C22 0.7(3) . . . . ?
Zr1 C16 C17 C22 65.0(2) . . . . ?
C15 C16 C17 C18 175.1(3) . . . . ?
Zr1 C16 C17 C18 -120.6(3) . . . . ?
C15 C16 C17 Zr1 -64.3(2) . . . . ?
C16 C17 C18 C19 -151.8(3) . . . . ?
C22 C17 C18 C19 21.7(4) . . . . ?
Zr1 C17 C18 C19 114.7(3) . . . . ?
C17 C18 C19 C20 -50.3(4) . . . . ?
C18 C19 C20 C21 64.1(4) . . . . ?
C19 C20 C21 C22 -43.8(4) . . . . ?
C15 C14 C22 C17 -2.2(4) . . . . ?
C13 C14 C22 C17 -179.7(3) . . . . ?
Zr1 C14 C22 C17 -66.2(2) . . . . ?
C15 C14 C22 C21 -171.1(3) . . . . ?
C13 C14 C22 C21 11.4(5) . . . . ?
Zr1 C14 C22 C21 125.0(3) . . . . ?
C15 C14 C22 Zr1 64.0(2) . . . . ?
C13 C14 C22 Zr1 -113.5(3) . . . . ?
C16 C17 C22 C14 0.9(3) . . . . ?
C18 C17 C22 C14 -173.9(3) . . . . ?
Zr1 C17 C22 C14 63.8(2) . . . . ?
C16 C17 C22 C21 170.6(3) . . . . ?
C18 C17 C22 C21 -4.3(5) . . . . ?
Zr1 C17 C22 C21 -126.5(3) . . . . ?
C16 C17 C22 Zr1 -62.9(2) . . . . ?
C18 C17 C22 Zr1 122.3(3) . . . . ?
C20 C21 C22 C14 -177.7(3) . . . . ?
C20 C21 C22 C17 14.8(4) . . . . ?
C20 C21 C22 Zr1 -81.6(3) . . . . ?
C33 C25 C26 C27 -2.0(3) . . . . ?
Zr2 C25 C26 C27 68.9(2) . . . . ?
C33 C25 C26 Zr2 -71.0(2) . . . . ?
C25 C26 C27 C32 1.3(3) . . . . ?
Zr2 C26 C27 C32 65.9(2) . . . . ?
C25 C26 C27 C28 169.9(3) . . . . ?
Zr2 C26 C27 C28 -125.5(3) . . . . ?
C25 C26 C27 Zr2 -64.58(19) . . . . ?
C26 C27 C28 C29B -148.5(9) . . . . ?
C32 C27 C28 C29B 18.5(10) . . . . ?
Zr2 C27 C28 C29B 115.1(9) . . . . ?
C26 C27 C28 C29A -177.9(3) . . . . ?
C32 C27 C28 C29A -10.8(5) . . . . ?
Zr2 C27 C28 C29A 85.7(4) . . . . ?
C26 C27 C32 C33 -0.2(3) . . . . ?
C28 C27 C32 C33 -169.5(3) . . . . ?
Zr2 C27 C32 C33 63.6(2) . . . . ?
C26 C27 C32 C31 173.1(3) . . . . ?
C28 C27 C32 C31 3.8(5) . . . . ?
Zr2 C27 C32 C31 -123.1(3) . . . . ?
C26 C27 C32 Zr2 -63.8(2) . . . . ?
C28 C27 C32 Zr2 126.9(3) . . . . ?
C30A C31 C32 C33 148.4(4) . . . . ?
C30B C31 C32 C33 177.4(10) . . . . ?
C30A C31 C32 C27 -23.5(5) . . . . ?
C30B C31 C32 C27 5.6(10) . . . . ?
C30A C31 C32 Zr2 -117.4(3) . . . . ?
C30B C31 C32 Zr2 -88.4(10) . . . . ?
C27 C32 C33 C25 -1.1(3) . . . . ?
C31 C32 C33 C25 -173.8(3) . . . . ?
Zr2 C32 C33 C25 64.4(2) . . . . ?
C27 C32 C33 C34 -179.0(3) . . . . ?
C31 C32 C33 C34 8.3(5) . . . . ?
Zr2 C32 C33 C34 -113.5(3) . . . . ?
C27 C32 C33 Zr2 -65.5(2) . . . . ?
C31 C32 C33 Zr2 121.7(3) . . . . ?
C26 C25 C33 C32 1.9(3) . . . . ?
Zr2 C25 C33 C32 -68.9(2) . . . . ?
C26 C25 C33 C34 179.9(3) . . . . ?
Zr2 C25 C33 C34 109.1(3) . . . . ?
C26 C25 C33 Zr2 70.8(2) . . . . ?
C32 C33 C34 C35 131.3(3) . . . . ?
C25 C33 C34 C35 -46.2(4) . . . . ?
Zr2 C33 C34 C35 37.8(3) . . . . ?
C33 C34 C35 C36 -44.5(4) . . . . ?
C34 C35 C36 C37 118.4(4) . . . . ?
C34 C35 C36 C44 -62.2(4) . . . . ?
C34 C35 C36 Zr2 31.9(4) . . . . ?
C44 C36 C37 C38 -1.7(3) . . . . ?
C35 C36 C37 C38 177.8(3) . . . . ?
Zr2 C36 C37 C38 -70.7(2) . . . . ?
C44 C36 C37 Zr2 69.0(2) . . . . ?
C35 C36 C37 Zr2 -111.5(3) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
Zr2 C37 C38 C39 -68.7(2) . . . . ?
C36 C37 C38 Zr2 69.6(2) . . . . ?
C37 C38 C39 C44 0.1(3) . . . . ?
Zr2 C38 C39 C44 -63.9(2) . . . . ?
C37 C38 C39 C40 -173.1(3) . . . . ?
Zr2 C38 C39 C40 122.9(3) . . . . ?
C37 C38 C39 Zr2 64.0(2) . . . . ?
C38 C39 C40 C41 150.2(3) . . . . ?
C44 C39 C40 C41 -22.1(4) . . . . ?
Zr2 C39 C40 C41 -114.8(3) . . . . ?
C39 C40 C41 C42 51.6(4) . . . . ?
C40 C41 C42 C43 -62.9(4) . . . . ?
C41 C42 C43 C44 39.5(5) . . . . ?
C38 C39 C44 C36 -1.1(3) . . . . ?
C40 C39 C44 C36 172.5(3) . . . . ?
Zr2 C39 C44 C36 -64.0(2) . . . . ?
C38 C39 C44 C43 -172.5(3) . . . . ?
C40 C39 C44 C43 1.2(5) . . . . ?
Zr2 C39 C44 C43 124.7(3) . . . . ?
C38 C39 C44 Zr2 62.8(2) . . . . ?
C40 C39 C44 Zr2 -123.5(3) . . . . ?
C37 C36 C44 C39 1.7(3) . . . . ?
C35 C36 C44 C39 -177.8(3) . . . . ?
Zr2 C36 C44 C39 67.0(2) . . . . ?
C37 C36 C44 C43 172.4(3) . . . . ?
C35 C36 C44 C43 -7.1(5) . . . . ?
Zr2 C36 C44 C43 -122.3(3) . . . . ?
C37 C36 C44 Zr2 -65.3(2) . . . . ?
C35 C36 C44 Zr2 115.2(3) . . . . ?
C42 C43 C44 C39 -9.4(5) . . . . ?
C42 C43 C44 C36 -178.8(3) . . . . ?
C42 C43 C44 Zr2 86.8(4) . . . . ?
C55 C47 C48 C49 -0.3(3) . . . . ?
Zr3 C47 C48 C49 68.7(2) . . . . ?
C55 C47 C48 Zr3 -69.1(2) . . . . ?
C47 C48 C49 C54 -0.8(3) . . . . ?
Zr3 C48 C49 C54 63.7(2) . . . . ?
C47 C48 C49 C50 173.1(3) . . . . ?
Zr3 C48 C49 C50 -122.3(3) . . . . ?
C47 C48 C49 Zr3 -64.5(2) . . . . ?
C48 C49 C50 C51A 176.1(4) . . . . ?
C54 C49 C50 C51A -10.9(5) . . . . ?
Zr3 C49 C50 C51A 81.8(4) . . . . ?
C48 C49 C50 C51B -155.6(6) . . . . ?
C54 C49 C50 C51B 17.5(7) . . . . ?
Zr3 C49 C50 C51B 110.1(6) . . . . ?
C48 C49 C54 C55 1.6(3) . . . . ?
C50 C49 C54 C55 -172.6(3) . . . . ?
Zr3 C49 C54 C55 64.5(2) . . . . ?
C48 C49 C54 C53 173.7(3) . . . . ?
C50 C49 C54 C53 -0.6(5) . . . . ?
Zr3 C49 C54 C53 -123.5(3) . . . . ?
C48 C49 C54 Zr3 -62.8(2) . . . . ?
C50 C49 C54 Zr3 122.9(3) . . . . ?
C52B C53 C54 C49 13.4(7) . . . . ?
C52A C53 C54 C49 -18.0(5) . . . . ?
C52B C53 C54 C55 -176.4(6) . . . . ?
C52A C53 C54 C55 152.2(4) . . . . ?
C52B C53 C54 Zr3 -81.9(7) . . . . ?
C52A C53 C54 Zr3 -113.3(4) . . . . ?
C48 C47 C55 C54 1.3(3) . . . . ?
Zr3 C47 C55 C54 -68.4(2) . . . . ?
C48 C47 C55 C56 -178.7(3) . . . . ?
Zr3 C47 C55 C56 111.6(3) . . . . ?
C48 C47 C55 Zr3 69.7(2) . . . . ?
C49 C54 C55 C47 -1.8(3) . . . . ?
C53 C54 C55 C47 -173.1(3) . . . . ?
Zr3 C54 C55 C47 65.5(2) . . . . ?
C49 C54 C55 C56 178.2(3) . . . . ?
C53 C54 C55 C56 6.9(5) . . . . ?
Zr3 C54 C55 C56 -114.5(3) . . . . ?
C49 C54 C55 Zr3 -67.3(2) . . . . ?
C53 C54 C55 Zr3 121.4(3) . . . . ?
C47 C55 C56 C57 -120.8(3) . . . . ?
C54 C55 C56 C57 59.2(4) . . . . ?
Zr3 C55 C56 C57 -34.1(3) . . . . ?
C55 C56 C57 C58 46.2(4) . . . . ?
C56 C57 C58 C66 -131.7(3) . . . . ?
C56 C57 C58 C59 45.0(4) . . . . ?
C56 C57 C58 Zr3 -38.2(3) . . . . ?
C66 C58 C59 C60 -2.4(3) . . . . ?
C57 C58 C59 C60 -179.6(3) . . . . ?
Zr3 C58 C59 C60 -71.3(2) . . . . ?
C66 C58 C59 Zr3 69.0(2) . . . . ?
C57 C58 C59 Zr3 -108.2(3) . . . . ?
C58 C59 C60 C61 2.0(3) . . . . ?
Zr3 C59 C60 C61 -69.7(2) . . . . ?
C58 C59 C60 Zr3 71.7(2) . . . . ?
C59 C60 C61 C66 -0.9(3) . . . . ?
Zr3 C60 C61 C66 -65.4(2) . . . . ?
C59 C60 C61 C62 -173.5(3) . . . . ?
Zr3 C60 C61 C62 122.0(3) . . . . ?
C59 C60 C61 Zr3 64.5(2) . . . . ?
C60 C61 C62 C63 152.1(4) . . . . ?
C66 C61 C62 C63 -19.7(5) . . . . ?
Zr3 C61 C62 C63 -113.6(3) . . . . ?
C61 C62 C63 C64 48.1(5) . . . . ?
C62 C63 C64 C65 -59.3(5) . . . . ?
C63 C64 C65 C66 37.3(5) . . . . ?
C59 C58 C66 C61 1.8(3) . . . . ?
C57 C58 C66 C61 179.0(3) . . . . ?
Zr3 C58 C66 C61 65.6(2) . . . . ?
C59 C58 C66 C65 172.5(3) . . . . ?
C57 C58 C66 C65 -10.3(5) . . . . ?
Zr3 C58 C66 C65 -123.7(3) . . . . ?
C59 C58 C66 Zr3 -63.7(2) . . . . ?
C57 C58 C66 Zr3 113.4(3) . . . . ?
C60 C61 C66 C58 -0.6(3) . . . . ?
C62 C61 C66 C58 172.7(3) . . . . ?
Zr3 C61 C66 C58 -63.4(2) . . . . ?
C60 C61 C66 C65 -171.9(3) . . . . ?
C62 C61 C66 C65 1.5(5) . . . . ?
Zr3 C61 C66 C65 125.3(3) . . . . ?
C60 C61 C66 Zr3 62.8(2) . . . . ?
C62 C61 C66 Zr3 -123.8(3) . . . . ?
C64 C65 C66 C58 -179.3(3) . . . . ?
C64 C65 C66 C61 -9.8(5) . . . . ?
C64 C65 C66 Zr3 85.8(4) . . . . ?
C49 C50 C51A C52A 40.8(7) . . . . ?
C50 C51A C52A C53 -62.6(8) . . . . ?
C54 C53 C52A C51A 49.2(7) . . . . ?
C49 C50 C51B C52B -48.9(12) . . . . ?
C54 C53 C52B C51B -42.2(12) . . . . ?
C50 C51B C52B C53 63.2(15) . . . . ?
C27 C28 C29A C30A 38.6(5) . . . . ?
C32 C31 C30A C29A 50.9(5) . . . . ?
C28 C29A C30A C31 -61.2(6) . . . . ?
C27 C28 C29B C30B -46.7(17) . . . . ?
C28 C29B C30B C31 61(3) . . . . ?
C32 C31 C30B C29B -39(2) . . . . ?

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.059

