# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_AX2528
_database_code_depnum_ccdc_archive 'CCDC 2342475'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-12-12 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            'C49.50 H51 N6 Zr2'
_chemical_formula_weight         912.40

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                   18.1865(10)
_cell_length_b                   11.1064(6)
_cell_length_c                   21.3125(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.3567(11)
_cell_angle_gamma                90
_cell_volume                     4247.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.32

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(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            54414
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.607
_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             10249
_reflns_number_gt                8770
_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)+(0.0406P)²+8.7144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10249
_refine_ls_number_parameters     549
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.58997(13) -0.0440(2) 0.13063(12) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.57995(14) -0.0402(2) 0.06413(12) 0.0227(5) Uani 1 1 d . . . . .
H2B H 0.592843 0.030576 0.043383 0.027 Uiso 1 1 calc R U . . .
C3 C 0.55138(15) -0.1389(3) 0.02817(13) 0.0270(6) Uani 1 1 d . . . . .
H3 H 0.544748 -0.135240 -0.016930 0.032 Uiso 1 1 calc R U . . .
C4 C 0.53249(16) -0.2428(3) 0.05801(14) 0.0290(6) Uani 1 1 d . . . . .
H4 H 0.513937 -0.310912 0.033464 0.035 Uiso 1 1 calc R U . . .
C5 C 0.54084(16) -0.2468(3) 0.12403(13) 0.0275(6) Uani 1 1 d . . . . .
H5 H 0.527004 -0.317480 0.144350 0.033 Uiso 1 1 calc R U . . .
C6 C 0.56912(14) -0.1488(2) 0.16056(12) 0.0223(5) Uani 1 1 d . . . . .
H6 H 0.574413 -0.152401 0.205609 0.027 Uiso 1 1 calc R U . . .
C7 C 0.68414(14) 0.1613(2) 0.31455(12) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.64345(15) 0.1028(2) 0.35561(12) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.604179 0.049465 0.339170 0.029 Uiso 1 1 calc R U . . .
C9 C 0.66069(17) 0.1231(3) 0.42086(13) 0.0291(6) Uani 1 1 d . . . . .
H9 H 0.633481 0.082278 0.448863 0.035 Uiso 1 1 calc R U . . .
C10 C 0.71714(17) 0.2021(3) 0.44540(13) 0.0311(6) Uani 1 1 d . . . . .
H10 H 0.728750 0.215166 0.489967 0.037 Uiso 1 1 calc R U . . .
C11 C 0.75639(16) 0.2619(3) 0.40449(14) 0.0306(6) Uani 1 1 d . . . . .
H11 H 0.794970 0.316270 0.421179 0.037 Uiso 1 1 calc R U . . .
C12 C 0.74006(15) 0.2433(3) 0.33937(13) 0.0258(5) Uani 1 1 d . . . . .
H12 H 0.766698 0.285931 0.311614 0.031 Uiso 1 1 calc R U . . .
C13 C 0.81476(15) 0.1792(3) 0.19128(15) 0.0308(6) Uani 1 1 d . . . . .
H13 H 0.828620 0.154153 0.234186 0.037 Uiso 1 1 calc R U . . .
C14 C 0.81690(15) 0.2980(3) 0.16857(13) 0.0262(6) Uani 1 1 d . . . . .
H14 H 0.832371 0.367170 0.193459 0.031 Uiso 1 1 calc R U . . .
C15 C 0.79188(15) 0.2961(3) 0.10192(13) 0.0262(6) Uani 1 1 d . . . . .
H15 H 0.787343 0.363899 0.074396 0.031 Uiso 1 1 calc R U . . .
C16 C 0.77496(18) 0.1762(3) 0.08379(15) 0.0355(7) Uani 1 1 d . . . . .
H16 H 0.757574 0.148560 0.041804 0.043 Uiso 1 1 calc R U . . .
C17 C 0.78841(17) 0.1040(3) 0.13911(17) 0.0363(7) Uani 1 1 d . . . . .
H17 H 0.780993 0.019468 0.140859 0.044 Uiso 1 1 calc R U . . .
C18 C 0.66858(17) 0.4468(3) 0.19406(16) 0.0345(7) Uani 1 1 d . . . . .
H18 H 0.710673 0.480180 0.220579 0.041 Uiso 1 1 calc R U . . .
C19 C 0.61075(17) 0.3795(3) 0.21452(15) 0.0323(6) Uani 1 1 d . . . . .
H19 H 0.606405 0.361390 0.257324 0.039 Uiso 1 1 calc R U . . .
C20 C 0.56154(16) 0.3449(3) 0.16081(15) 0.0299(6) Uani 1 1 d . . . . .
H20 H 0.518153 0.297097 0.160565 0.036 Uiso 1 1 calc R U . . .
C21 C 0.58683(17) 0.3926(3) 0.10627(15) 0.0328(6) Uani 1 1 d . . . . .
H21 H 0.563150 0.383395 0.063412 0.039 Uiso 1 1 calc R U . . .
C22 C 0.65238(18) 0.4553(3) 0.12686(16) 0.0352(7) Uani 1 1 d . . . . .
H22 H 0.681371 0.496746 0.100466 0.042 Uiso 1 1 calc R U . . .
C23 C 0.30580(14) 0.3816(2) 0.10203(11) 0.0185(5) Uani 1 1 d . . . . .
C24 C 0.25631(15) 0.4799(2) 0.09349(12) 0.0225(5) Uani 1 1 d . . . . .
H24 H 0.209134 0.474343 0.106977 0.027 Uiso 1 1 calc R U . . .
C25 C 0.27658(17) 0.5849(2) 0.06530(13) 0.0278(6) Uani 1 1 d . . . . .
H25 H 0.243144 0.651197 0.059862 0.033 Uiso 1 1 calc R U . . .
C26 C 0.34545(17) 0.5942(3) 0.04488(15) 0.0319(6) Uani 1 1 d . . . . .
H26 H 0.359462 0.666666 0.026303 0.038 Uiso 1 1 calc R U . . .
C27 C 0.39290(16) 0.4964(3) 0.05207(15) 0.0316(6) Uani 1 1 d . . . . .
H27 H 0.439556 0.501626 0.037646 0.038 Uiso 1 1 calc R U . . .
C28 C 0.37354(15) 0.3903(2) 0.08012(12) 0.0234(5) Uani 1 1 d . . . . .
H28 H 0.406730 0.323701 0.084308 0.028 Uiso 1 1 calc R U . . .
C29 C 0.14811(14) 0.1489(2) 0.19749(12) 0.0196(5) Uani 1 1 d . . . . .
C30 C 0.14266(15) 0.0668(3) 0.24616(13) 0.0247(5) Uani 1 1 d . . . . .
H30 H 0.185954 0.026570 0.266934 0.030 Uiso 1 1 calc R U . . .
C31 C 0.07371(16) 0.0439(3) 0.26426(13) 0.0286(6) Uani 1 1 d . . . . .
H31 H 0.070273 -0.011247 0.297709 0.034 Uiso 1 1 calc R U . . .
C32 C 0.01015(16) 0.1013(3) 0.23372(14) 0.0286(6) Uani 1 1 d . . . . .
H32 H -0.036693 0.085728 0.246348 0.034 Uiso 1 1 calc R U . . .
C33 C 0.01517(16) 0.1816(3) 0.18449(14) 0.0295(6) Uani 1 1 d . . . . .
H33 H -0.028414 0.220783 0.163468 0.035 Uiso 1 1 calc R U . . .
C34 C 0.08356(15) 0.2050(2) 0.16590(13) 0.0250(5) Uani 1 1 d . . . . .
H34 H 0.086518 0.258861 0.131784 0.030 Uiso 1 1 calc R U . . .
C35 C 0.45128(17) 0.1364(3) 0.25186(15) 0.0392(8) Uani 1 1 d . . . . .
H35 H 0.494615 0.165060 0.237071 0.047 Uiso 1 1 calc R U . . .
C36 C 0.43295(17) 0.0146(3) 0.25993(15) 0.0383(8) Uani 1 1 d . . . . .
H36 H 0.461140 -0.053204 0.250615 0.046 Uiso 1 1 calc R U . . .
C37 C 0.36522(16) 0.0113(3) 0.28433(13) 0.0274(6) Uani 1 1 d . . . . .
H37 H 0.339876 -0.059022 0.294586 0.033 Uiso 1 1 calc R U . . .
C38 C 0.34212(16) 0.1309(3) 0.29066(12) 0.0270(6) Uani 1 1 d . . . . .
H38 H 0.298618 0.155426 0.306568 0.032 Uiso 1 1 calc R U . . .
C39 C 0.39431(18) 0.2080(3) 0.26949(14) 0.0343(7) Uani 1 1 d . . . . .
H39 H 0.391526 0.293331 0.267459 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3439(3) -0.1281(3) 0.14386(18) 0.0489(9) Uani 1 1 d . . . . .
H40 H 0.375356 -0.180431 0.171515 0.059 Uiso 1 1 calc R U . . .
C41 C 0.2690(3) -0.1035(4) 0.1469(2) 0.0660(14) Uani 1 1 d . . . . .
H41 H 0.241102 -0.133366 0.177624 0.079 Uiso 1 1 calc R U . . .
C42 C 0.2426(2) -0.0248(4) 0.0951(2) 0.0594(13) Uani 1 1 d . . . . .
H42 H 0.193112 0.004509 0.083976 0.071 Uiso 1 1 calc R U . . .
C43 C 0.30255(19) 0.0016(3) 0.06337(15) 0.0386(7) Uani 1 1 d . . . . .
H43 H 0.301344 0.053870 0.027938 0.046 Uiso 1 1 calc R U . . .
C44 C 0.36463(18) -0.0633(3) 0.09357(15) 0.0353(7) Uani 1 1 d . . . . .
H44 H 0.412753 -0.063062 0.081675 0.042 Uiso 1 1 calc R U . . .
N1 N 0.62340(12) 0.05729(19) 0.16392(10) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.63355(11) 0.04960(19) 0.22627(10) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.67154(12) 0.1454(2) 0.24799(10) 0.0205(4) Uani 1 1 d . . . . .
N4 N 0.28983(12) 0.27408(19) 0.13277(10) 0.0185(4) Uani 1 1 d . . . . .
N5 N 0.22375(12) 0.27092(19) 0.14949(10) 0.0193(4) Uani 1 1 d . . . . .
N6 N 0.21886(12) 0.17101(19) 0.18089(10) 0.0210(4) Uani 1 1 d . . . . .
Zr1 Zr 0.68225(2) 0.24108(2) 0.15251(2) 0.01945(7) Uani 1 1 d . . . . .
Zr2 Zr 0.33535(2) 0.08865(2) 0.17340(2) 0.02104(7) Uani 1 1 d . . . . .
C45 C 0.9603(2) 0.4268(4) -0.04510(18) 0.0625(13) Uani 1 1 d D . . . .
H45 H 0.932605 0.376471 -0.076456 0.075 Uiso 1 1 calc R U . . .
C46 C 0.9715(3) 0.3919(4) 0.01776(19) 0.0603(11) Uani 1 1 d D . . . .
H46 H 0.952064 0.317581 0.029882 0.072 Uiso 1 1 calc R U . . .
C47 C 1.0112(2) 0.4660(4) 0.06280(18) 0.0626(13) Uani 1 1 d D . . . .
H47 H 1.018944 0.443009 0.106314 0.075 Uiso 1 1 calc R U . . .
C48 C 0.9803(13) -0.116(2) 1.0985(9) 0.121(10) Uani 0.5 1 d D . P A -1
H48A H 0.940183 -0.149370 1.118655 0.181 Uiso 0.5 1 calc R U P A -1
H48B H 1.013230 -0.180400 1.088862 0.181 Uiso 0.5 1 calc R U P A -1
H48C H 1.008931 -0.057599 1.127380 0.181 Uiso 0.5 1 calc R U P A -1
C49 C 0.9465(7) -0.0513(10) 1.0364(5) 0.079(3) Uani 0.5 1 d D . P A -1
H49A H 0.912699 0.013690 1.045897 0.095 Uiso 0.5 1 calc R U P A -1
H49B H 0.917006 -0.109361 1.007301 0.095 Uiso 0.5 1 calc R U P A -1
C50 C 1.0091(10) 0.002(4) 1.0042(11) 0.060(3) Uani 0.5 1 d D . P A -1
H50A H 1.036945 0.062805 1.032866 0.072 Uiso 0.5 1 calc R U P A -1
H50B H 1.044252 -0.062363 0.997183 0.072 Uiso 0.5 1 calc R U P A -1
C51 C 0.9788(5) 0.0625(8) 0.9401(4) 0.055(2) Uani 0.5 1 d D . P A -1
H51A H 0.949623 0.002739 0.911845 0.066 Uiso 0.5 1 calc R U P A -1
H51B H 0.944843 0.128891 0.947242 0.066 Uiso 0.5 1 calc R U P A -1
C52 C 1.0411(8) 0.113(2) 0.9070(9) 0.068(5) Uani 0.5 1 d D . P A -1
H52A H 1.019254 0.149780 0.866533 0.101 Uiso 0.5 1 calc R U P A -1
H52B H 1.069553 0.173038 0.934321 0.101 Uiso 0.5 1 calc R U P A -1
H52C H 1.074333 0.046886 0.898924 0.101 Uiso 0.5 1 calc R U P A -1
H1 H 0.641(2) 0.205(4) 0.0732(18) 0.051(11) Uiso 1 1 d . . . B -1
H2A H 0.4087(19) 0.149(3) 0.1335(17) 0.042(10) Uiso 1 1 d . . . C -1


_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 1.400(3) . ?
C1 C6 1.409(4) . ?
C1 N1 1.414(3) . ?
C2 C3 1.389(4) . ?
C2 H2B 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(4) . ?
C7 C12 1.403(4) . ?
C7 N3 1.411(3) . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.407(4) . ?
C13 C17 1.411(5) . ?
C13 Zr1 2.513(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(4) . ?
C14 Zr1 2.498(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(4) . ?
C15 Zr1 2.492(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(5) . ?
C16 Zr1 2.512(3) . ?
C16 H16 0.9500 . ?
C17 Zr1 2.511(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(5) . ?
C18 C22 1.418(5) . ?
C18 Zr1 2.477(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 Zr1 2.522(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.421(4) . ?
C20 Zr1 2.511(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 Zr1 2.502(3) . ?
C21 H21 0.9500 . ?
C22 Zr1 2.482(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.390(4) . ?
C23 C24 1.407(4) . ?
C23 N4 1.415(3) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.397(4) . ?
C29 C34 1.401(4) . ?
C29 N6 1.410(3) . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.405(5) . ?
C35 C36 1.411(5) . ?
C35 Zr2 2.525(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.413(4) . ?
C36 Zr2 2.483(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.406(4) . ?
C37 Zr2 2.491(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.406(4) . ?
C38 Zr2 2.526(3) . ?
C38 H38 0.9500 . ?
C39 Zr2 2.527(3) . ?
C39 H39 0.9500 . ?
C40 C44 1.393(5) . ?
C40 C41 1.401(6) . ?
C40 Zr2 2.500(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.430(7) . ?
C41 Zr2 2.471(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.404(5) . ?
C42 Zr2 2.511(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(5) . ?
C43 Zr2 2.517(3) . ?
C43 H43 0.9500 . ?
C44 Zr2 2.514(3) . ?
C44 H44 0.9500 . ?
N1 N2 1.314(3) . ?
N1 Zr1 2.336(2) . ?
N2 N3 1.312(3) . ?
N3 Zr1 2.332(2) . ?
N4 N5 1.308(3) . ?
N4 Zr2 2.333(2) . ?
N5 N6 1.306(3) . ?
N6 Zr2 2.337(2) . ?
Zr1 H1 1.78(4) . ?
Zr2 H2A 1.82(4) . ?
C45 C47 1.376(5) 3_765 ?
C45 C46 1.378(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.540(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.542(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.540(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.533(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.9(2) . . ?
C2 C1 N1 117.3(2) . . ?
C6 C1 N1 123.8(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2B 119.7 . . ?
C1 C2 H2B 119.7 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 N3 123.8(2) . . ?
C12 C7 N3 116.7(2) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C17 108.0(3) . . ?
C14 C13 Zr1 73.11(15) . . ?
C17 C13 Zr1 73.63(17) . . ?
C14 C13 H13 126.0 . . ?
C17 C13 H13 126.0 . . ?
Zr1 C13 H13 119.1 . . ?
C13 C14 C15 107.9(3) . . ?
C13 C14 Zr1 74.26(16) . . ?
C15 C14 Zr1 73.23(15) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Zr1 C14 H14 118.4 . . ?
C16 C15 C14 108.0(3) . . ?
C16 C15 Zr1 74.46(16) . . ?
C14 C15 Zr1 73.72(15) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Zr1 C15 H15 117.8 . . ?
C15 C16 C17 107.9(3) . . ?
C15 C16 Zr1 72.88(16) . . ?
C17 C16 Zr1 73.62(16) . . ?
C15 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
Zr1 C16 H16 119.3 . . ?
C13 C17 C16 108.2(3) . . ?
C13 C17 Zr1 73.75(16) . . ?
C16 C17 Zr1 73.69(17) . . ?
C13 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Zr1 C17 H17 118.6 . . ?
C19 C18 C22 107.7(3) . . ?
C19 C18 Zr1 75.30(17) . . ?
C22 C18 Zr1 73.56(17) . . ?
C19 C18 H18 126.2 . . ?
C22 C18 H18 126.2 . . ?
Zr1 C18 H18 117.1 . . ?
C20 C19 C18 107.7(3) . . ?
C20 C19 Zr1 73.56(17) . . ?
C18 C19 Zr1 71.82(17) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Zr1 C19 H19 120.3 . . ?
C19 C20 C21 108.7(3) . . ?
C19 C20 Zr1 74.43(16) . . ?
C21 C20 Zr1 73.19(16) . . ?
C19 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
Zr1 C20 H20 118.6 . . ?
C22 C21 C20 107.7(3) . . ?
C22 C21 Zr1 73.02(17) . . ?
C20 C21 Zr1 73.89(16) . . ?
C22 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
Zr1 C21 H21 118.9 . . ?
C21 C22 C18 108.2(3) . . ?
C21 C22 Zr1 74.63(17) . . ?
C18 C22 Zr1 73.22(17) . . ?
C21 C22 H22 125.9 . . ?
C18 C22 H22 125.9 . . ?
Zr1 C22 H22 118.2 . . ?
C28 C23 C24 119.1(2) . . ?
C28 C23 N4 118.3(2) . . ?
C24 C23 N4 122.6(2) . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 120.2(3) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C34 119.5(2) . . ?
C30 C29 N6 118.5(2) . . ?
C34 C29 N6 122.0(2) . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 119.9(2) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C39 C35 C36 108.1(3) . . ?
C39 C35 Zr2 73.93(17) . . ?
C36 C35 Zr2 71.99(18) . . ?
C39 C35 H35 125.9 . . ?
C36 C35 H35 125.9 . . ?
Zr2 C35 H35 119.9 . . ?
C35 C36 C37 107.9(3) . . ?
C35 C36 Zr2 75.30(17) . . ?
C37 C36 Zr2 73.82(16) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 H36 126.0 . . ?
Zr2 C36 H36 116.9 . . ?
C38 C37 C36 107.6(3) . . ?
C38 C37 Zr2 75.10(15) . . ?
C36 C37 Zr2 73.17(16) . . ?
C38 C37 H37 126.2 . . ?
C36 C37 H37 126.2 . . ?
Zr2 C37 H37 117.6 . . ?
C39 C38 C37 108.5(3) . . ?
C39 C38 Zr2 73.88(17) . . ?
C37 C38 Zr2 72.36(15) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
Zr2 C38 H38 119.8 . . ?
C35 C39 C38 107.9(3) . . ?
C35 C39 Zr2 73.78(19) . . ?
C38 C39 Zr2 73.81(16) . . ?
C35 C39 H39 126.1 . . ?
C38 C39 H39 126.1 . . ?
Zr2 C39 H39 118.3 . . ?
C44 C40 C41 108.8(4) . . ?
C44 C40 Zr2 74.44(18) . . ?
C41 C40 Zr2 72.51(19) . . ?
C44 C40 H40 125.6 . . ?
C41 C40 H40 125.6 . . ?
Zr2 C40 H40 119.2 . . ?
C40 C41 C42 106.8(3) . . ?
C40 C41 Zr2 74.7(2) . . ?
C42 C41 Zr2 74.8(2) . . ?
C40 C41 H41 126.6 . . ?
C42 C41 H41 126.6 . . ?
Zr2 C41 H41 116.1 . . ?
C43 C42 C41 108.1(3) . . ?
C43 C42 Zr2 74.02(18) . . ?
C41 C42 Zr2 71.8(2) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
Zr2 C42 H42 120.0 . . ?
C42 C43 C44 107.6(3) . . ?
C42 C43 Zr2 73.56(19) . . ?
C44 C43 Zr2 73.69(17) . . ?
C42 C43 H43 126.2 . . ?
C44 C43 H43 126.2 . . ?
Zr2 C43 H43 118.5 . . ?
C40 C44 C43 108.7(3) . . ?
C40 C44 Zr2 73.30(18) . . ?
C43 C44 Zr2 73.89(17) . . ?
C40 C44 H44 125.7 . . ?
C43 C44 H44 125.7 . . ?
Zr2 C44 H44 119.0 . . ?
N2 N1 C1 115.7(2) . . ?
N2 N1 Zr1 99.82(15) . . ?
C1 N1 Zr1 144.12(16) . . ?
N3 N2 N1 106.5(2) . . ?
N2 N3 C7 116.5(2) . . ?
N2 N3 Zr1 100.11(15) . . ?
C7 N3 Zr1 142.92(17) . . ?
N5 N4 C23 114.6(2) . . ?
N5 N4 Zr2 99.29(14) . . ?
C23 N4 Zr2 146.09(17) . . ?
N6 N5 N4 107.7(2) . . ?
N5 N6 C29 114.6(2) . . ?
N5 N6 Zr2 99.18(15) . . ?
C29 N6 Zr2 145.43(17) . . ?
N3 Zr1 N1 53.58(7) . . ?
N3 Zr1 C18 94.63(10) . . ?
N1 Zr1 C18 133.98(9) . . ?
N3 Zr1 C22 125.64(10) . . ?
N1 Zr1 C22 140.64(9) . . ?
C18 Zr1 C22 33.22(11) . . ?
N3 Zr1 C15 132.49(9) . . ?
N1 Zr1 C15 132.20(9) . . ?
C18 Zr1 C15 93.58(10) . . ?
C22 Zr1 C15 80.30(10) . . ?
N3 Zr1 C14 102.40(8) . . ?
N1 Zr1 C14 131.48(8) . . ?
C18 Zr1 C14 82.58(10) . . ?
C22 Zr1 C14 87.84(10) . . ?
C15 Zr1 C14 33.05(9) . . ?
N3 Zr1 C21 119.95(9) . . ?
N1 Zr1 C21 109.19(9) . . ?
C18 Zr1 C21 54.33(11) . . ?
C22 Zr1 C21 32.35(10) . . ?
C15 Zr1 C21 102.54(10) . . ?
C14 Zr1 C21 119.04(10) . . ?
N3 Zr1 C20 87.11(8) . . ?
N1 Zr1 C20 88.46(9) . . ?
C18 Zr1 C20 53.97(10) . . ?
C22 Zr1 C20 54.05(10) . . ?
C15 Zr1 C20 133.48(9) . . ?
C14 Zr1 C20 136.30(10) . . ?
C21 Zr1 C20 32.93(10) . . ?
N3 Zr1 C17 89.88(9) . . ?
N1 Zr1 C17 81.71(9) . . ?
C18 Zr1 C17 136.34(11) . . ?
C22 Zr1 C17 134.51(10) . . ?
C15 Zr1 C17 54.23(10) . . ?
C14 Zr1 C17 54.15(10) . . ?
C21 Zr1 C17 149.31(11) . . ?
C20 Zr1 C17 169.54(10) . . ?
N3 Zr1 C16 122.50(10) . . ?
N1 Zr1 C16 99.91(9) . . ?
C18 Zr1 C16 126.09(11) . . ?
C22 Zr1 C16 106.88(11) . . ?
C15 Zr1 C16 32.66(10) . . ?
C14 Zr1 C16 54.31(10) . . ?
C21 Zr1 C16 116.86(11) . . ?
C20 Zr1 C16 148.23(11) . . ?
C17 Zr1 C16 32.69(11) . . ?
N3 Zr1 C13 78.47(9) . . ?
N1 Zr1 C13 99.09(9) . . ?
C18 Zr1 C13 106.33(10) . . ?
C22 Zr1 C13 119.89(10) . . ?
C15 Zr1 C13 54.36(10) . . ?
C14 Zr1 C13 32.62(9) . . ?
C21 Zr1 C13 151.65(10) . . ?
C20 Zr1 C13 154.82(11) . . ?
C17 Zr1 C13 32.62(11) . . ?
C16 Zr1 C13 54.16(11) . . ?
N3 Zr1 C19 72.37(9) . . ?
N1 Zr1 C19 101.20(9) . . ?
C18 Zr1 C19 32.88(10) . . ?
C22 Zr1 C19 54.40(10) . . ?
C15 Zr1 C19 126.45(10) . . ?
C14 Zr1 C19 110.57(10) . . ?
C21 Zr1 C19 54.02(10) . . ?
C20 Zr1 C19 32.02(10) . . ?
C17 Zr1 C19 154.24(11) . . ?
C16 Zr1 C19 158.85(11) . . ?
C13 Zr1 C19 122.88(10) . . ?
N3 Zr1 H1 130.0(13) . . ?
N1 Zr1 H1 76.8(13) . . ?
C18 Zr1 H1 119.7(13) . . ?
C22 Zr1 H1 87.9(13) . . ?
C15 Zr1 H1 83.7(12) . . ?
C14 Zr1 H1 116.2(12) . . ?
C21 Zr1 H1 67.6(13) . . ?
C20 Zr1 H1 86.0(12) . . ?
C17 Zr1 H1 88.3(12) . . ?
C16 Zr1 H1 66.6(12) . . ?
C13 Zr1 H1 119.1(12) . . ?
C19 Zr1 H1 117.4(12) . . ?
N4 Zr2 N6 53.77(7) . . ?
N4 Zr2 C41 123.16(15) . . ?
N6 Zr2 C41 86.51(13) . . ?
N4 Zr2 C36 137.38(10) . . ?
N6 Zr2 C36 128.72(9) . . ?
C41 Zr2 C36 98.45(17) . . ?
N4 Zr2 C37 131.78(9) . . ?
N6 Zr2 C37 97.49(8) . . ?
C41 Zr2 C37 86.65(14) . . ?
C36 Zr2 C37 33.02(9) . . ?
N4 Zr2 C40 142.14(11) . . ?
N6 Zr2 C40 119.23(12) . . ?
C41 Zr2 C40 32.74(15) . . ?
C36 Zr2 C40 78.57(13) . . ?
C37 Zr2 C40 83.91(11) . . ?
N4 Zr2 C42 92.10(13) . . ?
N6 Zr2 C42 73.94(10) . . ?
C41 Zr2 C42 33.34(16) . . ?
C36 Zr2 C42 130.51(15) . . ?
C37 Zr2 C42 118.50(15) . . ?
C40 Zr2 C42 53.97(15) . . ?
N4 Zr2 C44 116.28(9) . . ?
N6 Zr2 C44 127.09(9) . . ?
C41 Zr2 C44 54.21(12) . . ?
C36 Zr2 C44 94.35(11) . . ?
C37 Zr2 C44 111.91(10) . . ?
C40 Zr2 C44 32.26(11) . . ?
C42 Zr2 C44 53.59(11) . . ?
N4 Zr2 C43 88.69(10) . . ?
N6 Zr2 C43 97.69(9) . . ?
C41 Zr2 C43 54.74(14) . . ?
C36 Zr2 C43 126.68(11) . . ?
C37 Zr2 C43 137.21(11) . . ?
C40 Zr2 C43 53.87(12) . . ?
C42 Zr2 C43 32.42(13) . . ?
C44 Zr2 C43 32.42(11) . . ?
N4 Zr2 C35 105.55(10) . . ?
N6 Zr2 C35 122.76(10) . . ?
C41 Zr2 C35 131.05(16) . . ?
C36 Zr2 C35 32.71(11) . . ?
C37 Zr2 C35 54.14(10) . . ?
C40 Zr2 C35 106.84(14) . . ?
C42 Zr2 C35 160.74(13) . . ?
C44 Zr2 C35 110.08(12) . . ?
C43 Zr2 C35 138.04(11) . . ?
N4 Zr2 C38 99.25(8) . . ?
N6 Zr2 C38 76.03(8) . . ?
C41 Zr2 C38 109.24(12) . . ?
C36 Zr2 C38 54.03(10) . . ?
C37 Zr2 C38 32.55(9) . . ?
C40 Zr2 C38 115.65(11) . . ?
C42 Zr2 C38 132.10(13) . . ?
C44 Zr2 C38 144.34(10) . . ?
C43 Zr2 C38 163.57(11) . . ?
C35 Zr2 C38 53.46(10) . . ?
N4 Zr2 C39 85.19(9) . . ?
N6 Zr2 C39 90.53(9) . . ?
C41 Zr2 C39 139.90(14) . . ?
C36 Zr2 C39 54.11(11) . . ?
C37 Zr2 C39 54.09(10) . . ?
C40 Zr2 C39 132.35(12) . . ?
C42 Zr2 C39 162.30(12) . . ?
C44 Zr2 C39 142.35(11) . . ?
C43 Zr2 C39 164.06(11) . . ?
C35 Zr2 C39 32.29(11) . . ?
C38 Zr2 C39 32.31(9) . . ?
N4 Zr2 H2A 75.2(11) . . ?
N6 Zr2 H2A 129.0(11) . . ?
C41 Zr2 H2A 125.3(11) . . ?
C36 Zr2 H2A 88.8(11) . . ?
C37 Zr2 H2A 120.5(11) . . ?
C40 Zr2 H2A 99.0(12) . . ?
C42 Zr2 H2A 109.7(11) . . ?
C44 Zr2 H2A 71.3(11) . . ?
C43 Zr2 H2A 77.7(11) . . ?
C35 Zr2 H2A 68.7(11) . . ?
C38 Zr2 H2A 118.2(11) . . ?
C39 Zr2 H2A 86.5(11) . . ?
C47 C45 C46 120.5(4) 3_765 . ?
C47 C45 H45 119.8 3_765 . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.2(4) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C45 C47 C46 120.3(4) 3_765 . ?
C45 C47 H47 119.8 3_765 . ?
C46 C47 H47 119.8 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C48 C49 C50 110.0(13) . . ?
C48 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C49 112.3(11) . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C50 112.4(11) . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(4) . . . . ?
N1 C1 C2 C3 176.4(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
N1 C1 C6 C5 -176.0(2) . . . . ?
C12 C7 C8 C9 -2.4(4) . . . . ?
N3 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C7 -1.2(4) . . . . ?
C8 C7 C12 C11 2.5(4) . . . . ?
N3 C7 C12 C11 -178.9(2) . . . . ?
C17 C13 C14 C15 -0.1(3) . . . . ?
Zr1 C13 C14 C15 -66.03(19) . . . . ?
C17 C13 C14 Zr1 65.9(2) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
Zr1 C14 C15 C16 -67.1(2) . . . . ?
C13 C14 C15 Zr1 66.72(19) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
Zr1 C15 C16 C17 -65.8(2) . . . . ?
C14 C15 C16 Zr1 66.65(19) . . . . ?
C14 C13 C17 C16 0.6(3) . . . . ?
Zr1 C13 C17 C16 66.2(2) . . . . ?
C14 C13 C17 Zr1 -65.56(19) . . . . ?
C15 C16 C17 C13 -0.9(3) . . . . ?
Zr1 C16 C17 C13 -66.2(2) . . . . ?
C15 C16 C17 Zr1 65.3(2) . . . . ?
C22 C18 C19 C20 1.7(3) . . . . ?
Zr1 C18 C19 C20 -65.3(2) . . . . ?
C22 C18 C19 Zr1 67.0(2) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
Zr1 C19 C20 C21 -65.7(2) . . . . ?
C18 C19 C20 Zr1 64.2(2) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
Zr1 C20 C21 C22 -65.7(2) . . . . ?
C19 C20 C21 Zr1 66.5(2) . . . . ?
C20 C21 C22 C18 0.2(3) . . . . ?
Zr1 C21 C22 C18 -66.1(2) . . . . ?
C20 C21 C22 Zr1 66.3(2) . . . . ?
C19 C18 C22 C21 -1.2(3) . . . . ?
Zr1 C18 C22 C21 67.0(2) . . . . ?
C19 C18 C22 Zr1 -68.2(2) . . . . ?
C28 C23 C24 C25 -2.0(4) . . . . ?
N4 C23 C24 C25 177.3(2) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C24 C23 C28 C27 2.1(4) . . . . ?
N4 C23 C28 C27 -177.2(2) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C34 C29 C30 C31 -2.0(4) . . . . ?
N6 C29 C30 C31 179.3(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C29 -1.1(4) . . . . ?
C30 C29 C34 C33 2.1(4) . . . . ?
N6 C29 C34 C33 -179.1(3) . . . . ?
C39 C35 C36 C37 -1.6(4) . . . . ?
Zr2 C35 C36 C37 -67.2(2) . . . . ?
C39 C35 C36 Zr2 65.6(2) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
Zr2 C36 C37 C38 -67.8(2) . . . . ?
C35 C36 C37 Zr2 68.2(2) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
Zr2 C37 C38 C39 -65.6(2) . . . . ?
C36 C37 C38 Zr2 66.5(2) . . . . ?
C36 C35 C39 C38 2.1(3) . . . . ?
Zr2 C35 C39 C38 66.5(2) . . . . ?
C36 C35 C39 Zr2 -64.4(2) . . . . ?
C37 C38 C39 C35 -1.9(3) . . . . ?
Zr2 C38 C39 C35 -66.5(2) . . . . ?
C37 C38 C39 Zr2 64.59(19) . . . . ?
C44 C40 C41 C42 2.4(4) . . . . ?
Zr2 C40 C41 C42 68.6(2) . . . . ?
C44 C40 C41 Zr2 -66.2(3) . . . . ?
C40 C41 C42 C43 -2.8(4) . . . . ?
Zr2 C41 C42 C43 65.7(2) . . . . ?
C40 C41 C42 Zr2 -68.5(2) . . . . ?
C41 C42 C43 C44 2.2(4) . . . . ?
Zr2 C42 C43 C44 66.4(2) . . . . ?
C41 C42 C43 Zr2 -64.2(2) . . . . ?
C41 C40 C44 C43 -1.1(4) . . . . ?
Zr2 C40 C44 C43 -66.0(2) . . . . ?
C41 C40 C44 Zr2 64.9(2) . . . . ?
C42 C43 C44 C40 -0.7(4) . . . . ?
Zr2 C43 C44 C40 65.6(2) . . . . ?
C42 C43 C44 Zr2 -66.3(2) . . . . ?
C2 C1 N1 N2 -178.5(2) . . . . ?
C6 C1 N1 N2 -0.9(3) . . . . ?
C2 C1 N1 Zr1 -7.0(4) . . . . ?
C6 C1 N1 Zr1 170.5(2) . . . . ?
C1 N1 N2 N3 173.7(2) . . . . ?
Zr1 N1 N2 N3 -1.21(19) . . . . ?
N1 N2 N3 C7 175.2(2) . . . . ?
N1 N2 N3 Zr1 1.21(19) . . . . ?
C8 C7 N3 N2 -17.9(4) . . . . ?
C12 C7 N3 N2 163.6(2) . . . . ?
C8 C7 N3 Zr1 152.3(2) . . . . ?
C12 C7 N3 Zr1 -26.2(4) . . . . ?
C28 C23 N4 N5 -177.2(2) . . . . ?
C24 C23 N4 N5 3.5(3) . . . . ?
C28 C23 N4 Zr2 6.9(4) . . . . ?
C24 C23 N4 Zr2 -172.4(2) . . . . ?
C23 N4 N5 N6 -175.70(19) . . . . ?
Zr2 N4 N5 N6 2.0(2) . . . . ?
N4 N5 N6 C29 -174.6(2) . . . . ?
N4 N5 N6 Zr2 -1.97(19) . . . . ?
C30 C29 N6 N5 -161.0(2) . . . . ?
C34 C29 N6 N5 20.3(3) . . . . ?
C30 C29 N6 Zr2 31.8(4) . . . . ?
C34 C29 N6 Zr2 -146.9(2) . . . . ?
C47 C45 C46 C47 0.5(7) 3_765 . . . ?
C45 C46 C47 C45 -0.5(7) . . . 3_765 ?
C48 C49 C50 C51 177(2) . . . . ?
C49 C50 C51 C52 -178(2) . . . . ?

_refine_diff_density_max         3.077
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_AX2338abs
_database_code_depnum_ccdc_archive 'CCDC 2342476'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-12-12 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         'C23 H21 N3 O2 Zr'
_chemical_formula_sum            'C23 H21 N3 O2 Zr'
_chemical_formula_weight         462.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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                   13.9161(7)
_cell_length_b                   11.0704(6)
_cell_length_c                   14.3592(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.420(2)
_cell_angle_gamma                90
_cell_volume                     1997.96(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      66.62

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    4.706
_shelx_estimated_absorpt_T_min   0.327
_shelx_estimated_absorpt_T_max   0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   microfocus
_diffrn_radiation_monochromator  multilayer
_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            11598
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.700
_diffrn_reflns_theta_max         65.074
_diffrn_reflns_theta_full        65.074
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3374
_reflns_number_gt                3299
_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 (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0309P)²+1.1718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3374
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zr1 Zr 0.27456(2) 0.06864(2) 0.07310(2) 0.01472(7) Uani 1 1 d . . . . .
O1 O 0.18786(10) 0.13544(12) -0.07870(10) 0.0233(3) Uani 1 1 d . . . . .
O2 O 0.01137(11) 0.11131(16) -0.14664(13) 0.0395(4) Uani 1 1 d . . . . .
N1 N 0.45826(12) 0.07482(13) 0.18329(12) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.48962(12) 0.13454(14) 0.12305(11) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.40520(11) 0.15237(14) 0.03575(11) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.2716(2) 0.2685(2) 0.1555(2) 0.0414(6) Uani 1 1 d . . . . .
H1 H 0.3126 0.3420 0.1538 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1675(2) 0.2451(2) 0.08887(18) 0.0443(6) Uani 1 1 d . . . . .
H2 H 0.1208 0.2985 0.0310 0.053 Uiso 1 1 calc R U . . .
C3 C 0.13458(18) 0.1427(2) 0.1231(2) 0.0449(7) Uani 1 1 d . . . . .
H3 H 0.0599 0.1118 0.0959 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2208(2) 0.1055(2) 0.21598(19) 0.0437(6) Uani 1 1 d . . . . .
H4 H 0.2176 0.0435 0.2652 0.052 Uiso 1 1 calc R U . . .
C5 C 0.30352(18) 0.1851(2) 0.23447(17) 0.0398(6) Uani 1 1 d . . . . .
H5 H 0.3715 0.1881 0.2988 0.048 Uiso 1 1 calc R U . . .
C6 C 0.35184(16) -0.13881(17) 0.08067(17) 0.0260(4) Uani 1 1 d . . . . .
H6 H 0.4293 -0.1583 0.1075 0.031 Uiso 1 1 calc R U . . .
C7 C 0.28256(17) -0.11717(18) -0.02274(16) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.3020 -0.1197 -0.0822 0.033 Uiso 1 1 calc R U . . .
C8 C 0.17813(16) -0.11197(18) -0.03001(15) 0.0260(4) Uani 1 1 d . . . . .
H8 H 0.1113 -0.1097 -0.0956 0.031 Uiso 1 1 calc R U . . .
C9 C 0.18364(15) -0.12840(17) 0.06881(16) 0.0243(4) Uani 1 1 d . . . . .
H9 H 0.1217 -0.1402 0.0857 0.029 Uiso 1 1 calc R U . . .
C10 C 0.29157(16) -0.14373(17) 0.13742(15) 0.0249(4) Uani 1 1 d . . . . .
H10 H 0.3188 -0.1682 0.2114 0.030 Uiso 1 1 calc R U . . .
C11 C 0.53988(14) 0.03643(17) 0.27831(14) 0.0190(4) Uani 1 1 d . . . . .
C12 C 0.64783(16) 0.05502(18) 0.30417(16) 0.0248(4) Uani 1 1 d . . . . .
H12 H 0.6687 0.0974 0.2583 0.030 Uiso 1 1 calc R U . . .
C13 C 0.72401(15) 0.0115(2) 0.39669(16) 0.0305(4) Uani 1 1 d . . . . .
H13 H 0.7971 0.0254 0.4142 0.037 Uiso 1 1 calc R U . . .
C14 C 0.69567(17) -0.05221(19) 0.46450(16) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.7488 -0.0841 0.5268 0.035 Uiso 1 1 calc R U . . .
C15 C 0.58910(17) -0.06844(18) 0.44002(16) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.5686 -0.1102 0.4864 0.033 Uiso 1 1 calc R U . . .
C16 C 0.51148(15) -0.02387(18) 0.34768(14) 0.0238(4) Uani 1 1 d . . . . .
H16 H 0.4384 -0.0348 0.3319 0.029 Uiso 1 1 calc R U . . .
C17 C 0.42223(13) 0.22388(16) -0.03730(14) 0.0182(4) Uani 1 1 d . . . . .
C18 C 0.36505(14) 0.19735(17) -0.14155(14) 0.0217(4) Uani 1 1 d . . . . .
H18 H 0.3155 0.1326 -0.1622 0.026 Uiso 1 1 calc R U . . .
C19 C 0.38022(15) 0.26518(18) -0.21518(14) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.3413 0.2464 -0.2862 0.030 Uiso 1 1 calc R U . . .
C20 C 0.45192(16) 0.36036(18) -0.18571(15) 0.0263(4) Uani 1 1 d . . . . .
H20 H 0.4621 0.4070 -0.2363 0.032 Uiso 1 1 calc R U . . .
C21 C 0.50857(15) 0.38700(17) -0.08202(15) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.5577 0.4522 -0.0617 0.028 Uiso 1 1 calc R U . . .
C22 C 0.49442(14) 0.31944(16) -0.00741(14) 0.0206(4) Uani 1 1 d . . . . .
H22 H 0.5337 0.3382 0.0636 0.025 Uiso 1 1 calc R U . . .
C23 C 0.09299(15) 0.14526(18) -0.14982(15) 0.0256(4) Uani 1 1 d . . . . .
H23 H 0.0906(17) 0.185(2) -0.2150(18) 0.028(6) Uiso 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
Zr1 O1 2.1204(13) . ?
Zr1 N3 2.2997(15) . ?
Zr1 N1 2.3602(15) . ?
Zr1 C3 2.487(2) . ?
Zr1 C10 2.4998(19) . ?
Zr1 C4 2.501(2) . ?
Zr1 C7 2.5037(19) . ?
Zr1 C8 2.5070(19) . ?
Zr1 C9 2.5092(18) . ?
Zr1 C1 2.518(2) . ?
Zr1 C6 2.5183(19) . ?
Zr1 C2 2.525(2) . ?
O1 C23 1.281(2) . ?
O2 C23 1.216(3) . ?
N1 N2 1.304(2) . ?
N1 C11 1.415(2) . ?
N2 N3 1.314(2) . ?
N3 C17 1.413(2) . ?
C1 C2 1.375(4) . ?
C1 C5 1.380(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.389(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.419(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.382(4) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.399(3) . ?
C6 C7 1.401(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.413(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.400(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.409(3) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C16 1.390(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 C22 1.394(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 1.02(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr1 N3 77.15(5) . . ?
O1 Zr1 N1 130.82(5) . . ?
N3 Zr1 N1 53.67(5) . . ?
O1 Zr1 C3 90.64(8) . . ?
N3 Zr1 C3 136.90(8) . . ?
N1 Zr1 C3 123.65(7) . . ?
O1 Zr1 C10 129.03(6) . . ?
N3 Zr1 C10 120.42(6) . . ?
N1 Zr1 C10 82.88(6) . . ?
C3 Zr1 C10 99.50(9) . . ?
O1 Zr1 C4 123.21(7) . . ?
N3 Zr1 C4 132.10(8) . . ?
N1 Zr1 C4 93.72(8) . . ?
C3 Zr1 C4 33.05(9) . . ?
C10 Zr1 C4 82.22(7) . . ?
O1 Zr1 C7 82.03(6) . . ?
N3 Zr1 C7 88.68(6) . . ?
N1 Zr1 C7 95.82(6) . . ?
C3 Zr1 C7 130.90(7) . . ?
C10 Zr1 C7 53.91(7) . . ?
C4 Zr1 C7 133.20(7) . . ?
O1 Zr1 C8 75.34(6) . . ?
N3 Zr1 C8 117.39(6) . . ?
N1 Zr1 C8 124.76(6) . . ?
C3 Zr1 C8 98.42(7) . . ?
C10 Zr1 C8 53.84(6) . . ?
C4 Zr1 C8 109.99(8) . . ?
C7 Zr1 C8 32.75(7) . . ?
O1 Zr1 C9 102.68(6) . . ?
N3 Zr1 C9 141.76(6) . . ?
N1 Zr1 C9 115.55(6) . . ?
C3 Zr1 C9 81.05(8) . . ?
C10 Zr1 C9 32.67(6) . . ?
C4 Zr1 C9 80.60(8) . . ?
C7 Zr1 C9 54.07(7) . . ?
C8 Zr1 C9 32.40(7) . . ?
O1 Zr1 C1 93.42(7) . . ?
N3 Zr1 C1 85.94(7) . . ?
N1 Zr1 C1 83.74(7) . . ?
C3 Zr1 C1 53.26(8) . . ?
C10 Zr1 C1 132.15(8) . . ?
C4 Zr1 C1 53.14(8) . . ?
C7 Zr1 C1 173.62(7) . . ?
C8 Zr1 C1 149.98(7) . . ?
C9 Zr1 C1 131.74(7) . . ?
O1 Zr1 C6 113.98(6) . . ?
N3 Zr1 C6 90.69(6) . . ?
N1 Zr1 C6 71.21(6) . . ?
C3 Zr1 C6 131.39(8) . . ?
C10 Zr1 C6 32.38(7) . . ?
C4 Zr1 C6 112.71(8) . . ?
C7 Zr1 C6 32.39(7) . . ?
C8 Zr1 C6 53.74(6) . . ?
C9 Zr1 C6 53.83(7) . . ?
C1 Zr1 C6 150.92(8) . . ?
O1 Zr1 C2 74.05(7) . . ?
N3 Zr1 C2 105.36(8) . . ?
N1 Zr1 C2 115.36(7) . . ?
C3 Zr1 C2 32.18(9) . . ?
C10 Zr1 C2 131.33(8) . . ?
C4 Zr1 C2 53.44(8) . . ?
C7 Zr1 C2 148.43(8) . . ?
C8 Zr1 C2 118.89(8) . . ?
C9 Zr1 C2 111.35(8) . . ?
C1 Zr1 C2 31.64(8) . . ?
C6 Zr1 C2 163.55(8) . . ?
C23 O1 Zr1 141.83(13) . . ?
N2 N1 C11 115.68(15) . . ?
N2 N1 Zr1 98.31(10) . . ?
C11 N1 Zr1 145.88(12) . . ?
N1 N2 N3 107.00(14) . . ?
N2 N3 C17 115.22(14) . . ?
N2 N3 Zr1 100.93(10) . . ?
C17 N3 Zr1 143.15(11) . . ?
C2 C1 C5 108.5(2) . . ?
C2 C1 Zr1 74.45(13) . . ?
C5 C1 Zr1 74.53(12) . . ?
C2 C1 H1 125.4 . . ?
C5 C1 H1 125.4 . . ?
Zr1 C1 H1 125.4 . . ?
C1 C2 C3 108.5(2) . . ?
C1 C2 Zr1 73.91(13) . . ?
C3 C2 Zr1 72.40(12) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Zr1 C2 H2 125.5 . . ?
C2 C3 C4 107.2(2) . . ?
C2 C3 Zr1 75.42(13) . . ?
C4 C3 Zr1 74.03(12) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Zr1 C3 H3 125.8 . . ?
C5 C4 C3 107.1(2) . . ?
C5 C4 Zr1 75.13(13) . . ?
C3 C4 Zr1 72.91(12) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Zr1 C4 H4 126.0 . . ?
C1 C5 C4 108.7(2) . . ?
C1 C5 Zr1 73.72(13) . . ?
C4 C5 Zr1 72.98(12) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Zr1 C5 H5 125.4 . . ?
C10 C6 C7 108.19(17) . . ?
C10 C6 Zr1 73.08(11) . . ?
C7 C6 Zr1 73.23(11) . . ?
C10 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
Zr1 C6 H6 125.7 . . ?
C6 C7 C8 107.66(18) . . ?
C6 C7 Zr1 74.38(11) . . ?
C8 C7 Zr1 73.75(11) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Zr1 C7 H7 125.8 . . ?
C9 C8 C7 108.23(17) . . ?
C9 C8 Zr1 73.89(11) . . ?
C7 C8 Zr1 73.50(11) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Zr1 C8 H8 125.6 . . ?
C8 C9 C10 107.62(17) . . ?
C8 C9 Zr1 73.71(11) . . ?
C10 C9 Zr1 73.30(11) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Zr1 C9 H9 125.9 . . ?
C6 C10 C9 108.28(17) . . ?
C6 C10 Zr1 74.54(11) . . ?
C9 C10 Zr1 74.03(11) . . ?
C6 C10 H10 125.5 . . ?
C9 C10 H10 125.5 . . ?
Zr1 C10 H10 125.5 . . ?
C16 C11 C12 118.92(17) . . ?
C16 C11 N1 118.55(16) . . ?
C12 C11 N1 122.53(17) . . ?
C13 C12 C11 119.78(19) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.27(19) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.97(18) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.37(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.64(18) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C22 119.67(17) . . ?
C18 C17 N3 118.65(16) . . ?
C22 C17 N3 121.68(16) . . ?
C19 C18 C17 120.16(18) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.31(18) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.53(18) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.74(18) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 119.58(17) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
O2 C23 O1 127.14(19) . . ?
O2 C23 H23 120.3(13) . . ?
O1 C23 H23 112.6(13) . . ?

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 N1 N2 N3 174.18(14) . . . . ?
Zr1 N1 N2 N3 -2.84(14) . . . . ?
N1 N2 N3 C17 175.64(14) . . . . ?
N1 N2 N3 Zr1 2.94(14) . . . . ?
C5 C1 C2 C3 -2.7(3) . . . . ?
Zr1 C1 C2 C3 64.64(16) . . . . ?
C5 C1 C2 Zr1 -67.37(15) . . . . ?
C1 C2 C3 C4 2.2(2) . . . . ?
Zr1 C2 C3 C4 67.80(15) . . . . ?
C1 C2 C3 Zr1 -65.63(16) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
Zr1 C3 C4 C5 67.94(15) . . . . ?
C2 C3 C4 Zr1 -68.76(15) . . . . ?
C2 C1 C5 C4 2.2(3) . . . . ?
Zr1 C1 C5 C4 -65.10(15) . . . . ?
C2 C1 C5 Zr1 67.32(16) . . . . ?
C3 C4 C5 C1 -0.8(2) . . . . ?
Zr1 C4 C5 C1 65.59(15) . . . . ?
C3 C4 C5 Zr1 -66.43(15) . . . . ?
C10 C6 C7 C8 -1.6(2) . . . . ?
Zr1 C6 C7 C8 -66.80(14) . . . . ?
C10 C6 C7 Zr1 65.23(14) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
Zr1 C7 C8 C9 -66.27(14) . . . . ?
C6 C7 C8 Zr1 67.22(14) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
Zr1 C8 C9 C10 -65.99(13) . . . . ?
C7 C8 C9 Zr1 66.02(14) . . . . ?
C7 C6 C10 C9 1.6(2) . . . . ?
Zr1 C6 C10 C9 66.92(14) . . . . ?
C7 C6 C10 Zr1 -65.33(14) . . . . ?
C8 C9 C10 C6 -1.0(2) . . . . ?
Zr1 C9 C10 C6 -67.26(14) . . . . ?
C8 C9 C10 Zr1 66.26(14) . . . . ?
N2 N1 C11 C16 177.68(16) . . . . ?
Zr1 N1 C11 C16 -7.6(3) . . . . ?
N2 N1 C11 C12 -3.4(3) . . . . ?
Zr1 N1 C11 C12 171.30(15) . . . . ?
C16 C11 C12 C13 1.2(3) . . . . ?
N1 C11 C12 C13 -177.65(18) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C12 C11 C16 C15 -2.0(3) . . . . ?
N1 C11 C16 C15 176.93(18) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
N2 N3 C17 C18 145.50(16) . . . . ?
Zr1 N3 C17 C18 -46.5(3) . . . . ?
N2 N3 C17 C22 -34.5(2) . . . . ?
Zr1 N3 C17 C22 133.52(17) . . . . ?
C22 C17 C18 C19 0.3(3) . . . . ?
N3 C17 C18 C19 -179.64(16) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?
C18 C17 C22 C21 -0.1(3) . . . . ?
N3 C17 C22 C21 179.89(16) . . . . ?
Zr1 O1 C23 O2 0.3(4) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.059



