# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2283479'
loop_
_audit_author_name
_audit_author_address
'Konstantin A. Lyssenko '
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Ad-Indanosalane-ZrBn2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H72 N2 O2 Zr'
_chemical_formula_sum            'C58 H72 N2 O2 Zr'
_chemical_formula_weight         920.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.971(3)
_cell_length_b                   24.564(4)
_cell_length_c                   15.027(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.848(4)
_cell_angle_gamma                90
_cell_volume                     4930.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2940
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.25


_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.267
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_detector                 'Photon III detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_reflns_number            41151
_diffrn_reflns_av_unetI/netI     0.1463
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.730
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11333
_reflns_number_gt                7106
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11333
_refine_ls_number_parameters     567
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.981
_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
C55 C 0.2131(3) 0.46867(15) 0.3172(3) 0.0288(8) Uani 1 1 d . . . . .
H55A H 0.268091 0.491145 0.364639 0.043 Uiso 1 1 calc R U . . .
H55B H 0.170836 0.456854 0.347834 0.043 Uiso 1 1 calc R U . . .
H55C H 0.172956 0.490001 0.257124 0.043 Uiso 1 1 calc R U . . .
C56 C 0.1208(3) 0.35333(15) 0.2646(3) 0.0281(8) Uani 1 1 d . . . . .
H56A H 0.093685 0.377804 0.298916 0.034 Uiso 1 1 calc R U . . .
H56B H 0.064054 0.333134 0.212472 0.034 Uiso 1 1 calc R U . . .
C57 C 0.1717(3) 0.38670(16) 0.2168(3) 0.0279(8) Uani 1 1 d . . . . .
H57A H 0.198661 0.362010 0.182617 0.034 Uiso 1 1 calc R U . . .
H57B H 0.121764 0.410777 0.165681 0.034 Uiso 1 1 calc R U . . .
Zr1 Zr 0.34996(3) 0.36247(2) 0.44546(3) 0.02336(11) Uani 1 1 d . . . . .
C1 C 0.4223(3) 0.35023(15) 0.2747(3) 0.0252(8) Uani 1 1 d . . . . .
C58 C 0.2124(3) 0.26912(15) 0.2846(3) 0.0311(9) Uani 1 1 d . . . . .
H58A H 0.253015 0.241484 0.333000 0.047 Uiso 1 1 calc R U . . .
H58B H 0.248981 0.283009 0.249202 0.047 Uiso 1 1 calc R U . . .
H58C H 0.149161 0.252854 0.236526 0.047 Uiso 1 1 calc R U . . .
O1 O 0.41229(18) 0.33957(10) 0.35843(17) 0.0237(5) Uani 1 1 d . . . . .
C2 C 0.3751(3) 0.39619(14) 0.2193(3) 0.0236(8) Uani 1 1 d . . . . .
O2 O 0.26086(17) 0.38595(10) 0.50538(18) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.3206(3) 0.43991(15) 0.2455(3) 0.0267(8) Uani 1 1 d . . . . .
H3A H 0.372265 0.464452 0.295465 0.032 Uiso 1 1 calc R U . . .
N1 N 0.2546(2) 0.42043(12) 0.2900(2) 0.0247(7) Uani 1 1 d . . . . .
C4 C 0.2676(3) 0.47213(16) 0.1461(3) 0.0303(8) Uani 1 1 d . . . . .
H4A H 0.199092 0.458038 0.105394 0.036 Uiso 1 1 calc R U . . .
H4B H 0.263432 0.511292 0.159371 0.036 Uiso 1 1 calc R U . . .
N2 N 0.1915(2) 0.31444(12) 0.3373(2) 0.0257(7) Uani 1 1 d . . . . .
C5 C 0.3326(3) 0.46350(16) 0.0925(3) 0.0303(9) Uani 1 1 d . . . . .
H5A H 0.290911 0.461326 0.019405 0.036 Uiso 1 1 calc R U . . .
H5B H 0.381837 0.493312 0.107733 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3842(3) 0.40994(15) 0.1341(3) 0.0277(8) Uani 1 1 d . . . . .
C7 C 0.4406(3) 0.37833(15) 0.1014(3) 0.0259(8) Uani 1 1 d . . . . .
C8 C 0.4866(3) 0.33239(15) 0.1574(3) 0.0250(8) Uani 1 1 d . . . . .
H8A H 0.524520 0.310137 0.135290 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4809(3) 0.31663(15) 0.2445(3) 0.0233(7) Uani 1 1 d . . . . .
C10 C 0.4511(3) 0.39344(16) 0.0086(3) 0.0322(9) Uani 1 1 d . . . . .
H10A H 0.473759 0.431269 0.013903 0.048 Uiso 1 1 calc R U . . .
H10B H 0.386252 0.389440 -0.050289 0.048 Uiso 1 1 calc R U . . .
H10C H 0.500220 0.369360 0.002427 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5384(3) 0.26685(14) 0.3048(3) 0.0231(7) Uani 1 1 d . . . . .
C12 C 0.4676(3) 0.22507(14) 0.3152(3) 0.0259(8) Uani 1 1 d . . . . .
H12A H 0.430548 0.242360 0.348083 0.031 Uiso 1 1 calc R U . . .
H12B H 0.418233 0.212819 0.248115 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5253(3) 0.17621(16) 0.3761(3) 0.0317(9) Uani 1 1 d . . . . .
H13A H 0.477346 0.149824 0.381914 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6020(3) 0.19375(16) 0.4804(3) 0.0330(9) Uani 1 1 d . . . . .
H14A H 0.639506 0.161585 0.518815 0.040 Uiso 1 1 calc R U . . .
H14B H 0.567376 0.210525 0.516153 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6744(3) 0.23470(17) 0.4717(3) 0.0335(9) Uani 1 1 d . . . . .
H15A H 0.723864 0.246869 0.539787 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7299(3) 0.20682(17) 0.4193(3) 0.0354(9) Uani 1 1 d . . . . .
H16A H 0.777895 0.232603 0.413574 0.042 Uiso 1 1 calc R U . . .
H16B H 0.767940 0.175061 0.458894 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6540(3) 0.18841(16) 0.3163(3) 0.0295(9) Uani 1 1 d . . . . .
H17A H 0.689678 0.170380 0.281826 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5803(3) 0.14846(15) 0.3243(3) 0.0310(9) Uani 1 1 d . . . . .
H18A H 0.616590 0.116090 0.363039 0.037 Uiso 1 1 calc R U . . .
H18B H 0.531611 0.136273 0.256929 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5969(3) 0.23824(15) 0.2559(3) 0.0264(8) Uani 1 1 d . . . . .
H19A H 0.549621 0.226659 0.187541 0.032 Uiso 1 1 calc R U . . .
H19B H 0.644906 0.264241 0.250726 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6156(3) 0.28408(15) 0.4106(3) 0.0261(8) Uani 1 1 d . . . . .
H20A H 0.662755 0.310781 0.405665 0.031 Uiso 1 1 calc R U . . .
H20B H 0.580607 0.301908 0.445024 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1747(3) 0.37576(15) 0.5112(3) 0.0256(8) Uani 1 1 d . . . . .
C22 C 0.1197(3) 0.33068(15) 0.4590(3) 0.0242(8) Uani 1 1 d . . . . .
C23 C 0.1474(3) 0.29024(15) 0.4010(3) 0.0265(8) Uani 1 1 d . . . . .
H23A H 0.198753 0.265274 0.450118 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0500(3) 0.25665(16) 0.3439(3) 0.0311(9) Uani 1 1 d . . . . .
H24A H 0.065682 0.217860 0.339673 0.037 Uiso 1 1 calc R U . . .
H24B H 0.010464 0.270992 0.275541 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0077(3) 0.26354(16) 0.4069(3) 0.0319(9) Uani 1 1 d . . . . .
H25A H -0.080709 0.266226 0.363449 0.038 Uiso 1 1 calc R U . . .
H25B H 0.005361 0.232524 0.453259 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0324(3) 0.31552(15) 0.4633(3) 0.0255(8) Uani 1 1 d . . . . .
C27 C -0.0040(3) 0.34583(16) 0.5180(3) 0.0279(8) Uani 1 1 d . . . . .
C28 C 0.0506(3) 0.39116(15) 0.5672(3) 0.0264(8) Uani 1 1 d . . . . .
H28A H 0.025414 0.412729 0.603389 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1405(2) 0.40761(15) 0.5676(2) 0.0226(7) Uani 1 1 d . . . . .
C30 C -0.0994(3) 0.32994(16) 0.5216(3) 0.0323(9) Uani 1 1 d . . . . .
H30A H -0.112129 0.355189 0.565151 0.048 Uiso 1 1 calc R U . . .
H30B H -0.093000 0.292853 0.547891 0.048 Uiso 1 1 calc R U . . .
H30C H -0.155286 0.331429 0.454291 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1976(3) 0.45755(14) 0.6278(3) 0.0224(7) Uani 1 1 d . . . . .
C32 C 0.1464(3) 0.48480(15) 0.6847(3) 0.0278(8) Uani 1 1 d . . . . .
H32A H 0.139756 0.458090 0.730691 0.033 Uiso 1 1 calc R U . . .
H32B H 0.078289 0.496720 0.636747 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2067(3) 0.53416(15) 0.7445(3) 0.0297(8) Uani 1 1 d . . . . .
H33A H 0.171956 0.550730 0.781170 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2141(3) 0.57638(15) 0.6735(3) 0.0299(8) Uani 1 1 d . . . . .
H34A H 0.252606 0.608347 0.711676 0.036 Uiso 1 1 calc R U . . .
H34B H 0.146216 0.588780 0.625821 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2665(3) 0.55049(15) 0.6167(3) 0.0281(8) Uani 1 1 d . . . . .
H35A H 0.271764 0.577791 0.569975 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3724(3) 0.53194(16) 0.6926(3) 0.0338(9) Uani 1 1 d . . . . .
H36A H 0.407471 0.515505 0.656947 0.041 Uiso 1 1 calc R U . . .
H36B H 0.411742 0.563702 0.730839 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3636(3) 0.49048(16) 0.7633(3) 0.0313(9) Uani 1 1 d . . . . .
H37A H 0.432311 0.478733 0.812458 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3109(3) 0.51584(17) 0.8193(3) 0.0349(9) Uani 1 1 d . . . . .
H38A H 0.349794 0.547425 0.858705 0.042 Uiso 1 1 calc R U . . .
H38B H 0.305877 0.488872 0.865761 0.042 Uiso 1 1 calc R U . . .
C39 C 0.2075(3) 0.50094(14) 0.5578(3) 0.0251(8) Uani 1 1 d . . . . .
H39A H 0.241906 0.484722 0.521309 0.030 Uiso 1 1 calc R U . . .
H39B H 0.139929 0.512605 0.508151 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3046(3) 0.44067(16) 0.7056(3) 0.0292(8) Uani 1 1 d . . . . .
H40A H 0.300153 0.413881 0.752600 0.035 Uiso 1 1 calc R U . . .
H40B H 0.339974 0.423220 0.671049 0.035 Uiso 1 1 calc R U . . .
C41 C 0.4462(3) 0.43876(15) 0.5046(3) 0.0287(8) Uani 1 1 d . . . . .
H41A H 0.457578 0.456513 0.451430 0.034 Uiso 1 1 calc R U . . .
H41B H 0.413814 0.465159 0.530623 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5403(3) 0.41901(15) 0.5844(3) 0.0264(8) Uani 1 1 d . . . . .
C43 C 0.5575(3) 0.41555(17) 0.6841(3) 0.0333(9) Uani 1 1 d . . . . .
H43A H 0.508282 0.429293 0.701728 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6436(3) 0.39283(16) 0.7573(3) 0.0355(9) Uani 1 1 d . . . . .
H44A H 0.652018 0.390575 0.823768 0.043 Uiso 1 1 calc R U . . .
C45 C 0.7182(3) 0.37319(16) 0.7349(3) 0.0388(10) Uani 1 1 d . . . . .
H45A H 0.777588 0.357719 0.785448 0.047 Uiso 1 1 calc R U . . .
C46 C 0.7040(3) 0.37665(17) 0.6374(3) 0.0390(10) Uani 1 1 d . . . . .
H46A H 0.754206 0.363337 0.620782 0.047 Uiso 1 1 calc R U . . .
C47 C 0.6176(3) 0.39929(15) 0.5640(3) 0.0293(8) Uani 1 1 d . . . . .
H47A H 0.610012 0.401633 0.497802 0.035 Uiso 1 1 calc R U . . .
C48 C 0.4305(3) 0.29443(15) 0.5595(3) 0.0304(9) Uani 1 1 d D . . . .
H48A H 0.462879 0.311032 0.624288 0.036 Uiso 1 1 d R U . A .
H48B H 0.482849 0.281342 0.544838 0.036 Uiso 1 1 d R U . . .
C49 C 0.3746(7) 0.2554(3) 0.5823(7) 0.025(2) Uiso 0.5 1 d D . P A 1
C50 C 0.3609(7) 0.2036(3) 0.5398(7) 0.031(2) Uiso 0.5 1 d D . P A 1
H50A H 0.394284 0.193590 0.501526 0.038 Uiso 0.5 1 calc R U P A 1
C51 C 0.2974(6) 0.1666(3) 0.5542(6) 0.042(2) Uiso 0.5 1 d D . P A 1
H51A H 0.285729 0.131514 0.524301 0.050 Uiso 0.5 1 calc R U P A 1
C52 C 0.2516(6) 0.1821(3) 0.6133(6) 0.0335(19) Uiso 0.5 1 d D . P A 1
H52A H 0.209515 0.157281 0.625130 0.040 Uiso 0.5 1 calc R U P A 1
C53 C 0.2680(6) 0.2343(3) 0.6550(6) 0.043(2) Uiso 0.5 1 d D . P A 1
H53A H 0.235134 0.245170 0.693392 0.051 Uiso 0.5 1 calc R U P A 1
C54 C 0.3321(6) 0.2706(3) 0.6406(6) 0.0323(18) Uiso 0.5 1 d D . P A 1
H54A H 0.345518 0.305391 0.671482 0.039 Uiso 0.5 1 calc R U P A 1
C49' C 0.3751(7) 0.2449(3) 0.5692(7) 0.022(2) Uiso 0.5 1 d D . P A 2
C50' C 0.3632(6) 0.1959(3) 0.5176(7) 0.027(2) Uiso 0.5 1 d D . P A 2
H50B H 0.398168 0.192094 0.478601 0.032 Uiso 0.5 1 calc R U P A 2
C51' C 0.3040(5) 0.1522(3) 0.5186(5) 0.0246(16) Uiso 0.5 1 d D . P A 2
H51B H 0.297421 0.120388 0.480095 0.030 Uiso 0.5 1 calc R U P A 2
C52' C 0.2549(6) 0.1567(3) 0.5785(5) 0.0336(18) Uiso 0.5 1 d D . P A 2
H52B H 0.214478 0.127288 0.580070 0.040 Uiso 0.5 1 calc R U P A 2
C53' C 0.2628(5) 0.2030(3) 0.6360(5) 0.0239(16) Uiso 0.5 1 d D . P A 2
H53B H 0.229297 0.205485 0.676488 0.029 Uiso 0.5 1 calc R U P A 2
C54' C 0.3227(5) 0.2454(3) 0.6307(5) 0.0220(15) Uiso 0.5 1 d D . P A 2
H54B H 0.329786 0.276778 0.670199 0.026 Uiso 0.5 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
C55 N1 1.478(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N2 1.478(5) . ?
C56 C57 1.506(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 N1 1.484(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
Zr1 O1 2.000(2) . ?
Zr1 O2 2.002(2) . ?
Zr1 C41 2.285(4) . ?
Zr1 C48 2.306(4) . ?
Zr1 N2 2.485(3) . ?
Zr1 N1 2.552(3) . ?
C1 O1 1.358(4) . ?
C1 C2 1.392(5) . ?
C1 C9 1.420(5) . ?
C58 N2 1.480(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C2 C6 1.390(5) . ?
C2 C3 1.505(5) . ?
O2 C21 1.355(4) . ?
C3 N1 1.500(4) . ?
C3 C4 1.554(5) . ?
C3 H3A 1.0000 . ?
C4 C5 1.532(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 C23 1.509(4) . ?
C5 C6 1.511(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.389(5) . ?
C7 C8 1.391(5) . ?
C7 C10 1.518(5) . ?
C8 C9 1.404(5) . ?
C8 H8A 0.9500 . ?
C9 C11 1.534(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(5) . ?
C11 C20 1.543(5) . ?
C11 C19 1.544(4) . ?
C12 C13 1.520(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(5) . ?
C13 C18 1.525(5) . ?
C13 H13A 1.0000 . ?
C14 C15 1.527(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.536(5) . ?
C15 C16 1.539(5) . ?
C15 H15A 1.0000 . ?
C16 C17 1.518(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(5) . ?
C17 C19 1.534(5) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.391(5) . ?
C21 C29 1.408(5) . ?
C22 C26 1.389(5) . ?
C22 C23 1.498(5) . ?
C23 C24 1.553(5) . ?
C23 H23A 1.0000 . ?
C24 C25 1.554(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.499(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.390(5) . ?
C27 C28 1.382(5) . ?
C27 C30 1.506(5) . ?
C28 C29 1.404(5) . ?
C28 H28A 0.9500 . ?
C29 C31 1.534(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.536(4) . ?
C31 C39 1.550(5) . ?
C31 C40 1.554(5) . ?
C32 C33 1.537(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.521(5) . ?
C33 C34 1.527(5) . ?
C33 H33A 1.0000 . ?
C34 C35 1.534(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C39 1.529(5) . ?
C35 C36 1.546(5) . ?
C35 H35A 1.0000 . ?
C36 C37 1.519(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.523(5) . ?
C37 C40 1.529(5) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.461(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.403(5) . ?
C42 C47 1.411(5) . ?
C43 C44 1.379(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.390(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.386(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.383(6) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49' 1.517(7) . ?
C48 C49 1.412(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C49 C50 1.397(3) . ?
C49 C54 1.347(11) . ?
C50 C51 1.401(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.398(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.399(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.396(3) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C49' C54' 1.457(10) . ?
C49' C50' 1.399(3) . ?
C50' C51' 1.398(3) . ?
C50' H50B 0.9500 . ?
C51' C52' 1.400(3) . ?
C51' H51B 0.9500 . ?
C52' C53' 1.399(3) . ?
C52' H52B 0.9500 . ?
C53' C54' 1.399(3) . ?
C53' H53B 0.9500 . ?
C54' H54B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C55 H55A 109.5 . . ?
N1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N2 C56 C57 110.9(3) . . ?
N2 C56 H56A 109.5 . . ?
C57 C56 H56A 109.5 . . ?
N2 C56 H56B 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
N1 C57 C56 112.6(3) . . ?
N1 C57 H57A 109.1 . . ?
C56 C57 H57A 109.1 . . ?
N1 C57 H57B 109.1 . . ?
C56 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
O1 Zr1 O2 167.85(10) . . ?
O1 Zr1 C41 94.96(12) . . ?
O2 Zr1 C41 91.15(11) . . ?
O1 Zr1 C48 92.32(12) . . ?
O2 Zr1 C48 96.06(12) . . ?
C41 Zr1 C48 106.20(14) . . ?
O1 Zr1 N2 91.62(10) . . ?
O2 Zr1 N2 78.34(10) . . ?
C41 Zr1 N2 153.07(12) . . ?
C48 Zr1 N2 99.58(12) . . ?
O1 Zr1 N1 77.98(9) . . ?
O2 Zr1 N1 92.29(10) . . ?
C41 Zr1 N1 83.82(12) . . ?
C48 Zr1 N1 166.77(12) . . ?
N2 Zr1 N1 72.06(10) . . ?
O1 C1 C2 118.2(3) . . ?
O1 C1 C9 121.8(3) . . ?
C2 C1 C9 120.0(3) . . ?
N2 C58 H58A 109.5 . . ?
N2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 O1 Zr1 146.2(2) . . ?
C6 C2 C1 120.9(3) . . ?
C6 C2 C3 111.0(3) . . ?
C1 C2 C3 127.7(3) . . ?
C21 O2 Zr1 145.4(2) . . ?
N1 C3 C2 115.7(3) . . ?
N1 C3 C4 115.9(3) . . ?
C2 C3 C4 102.3(3) . . ?
N1 C3 H3A 107.5 . . ?
C2 C3 H3A 107.5 . . ?
C4 C3 H3A 107.5 . . ?
C55 N1 C57 109.8(3) . . ?
C55 N1 C3 108.1(3) . . ?
C57 N1 C3 110.3(3) . . ?
C55 N1 Zr1 109.0(2) . . ?
C57 N1 Zr1 107.6(2) . . ?
C3 N1 Zr1 112.1(2) . . ?
C5 C4 C3 105.4(3) . . ?
C5 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C56 N2 C58 110.2(3) . . ?
C56 N2 C23 110.5(3) . . ?
C58 N2 C23 107.6(3) . . ?
C56 N2 Zr1 109.3(2) . . ?
C58 N2 Zr1 109.7(2) . . ?
C23 N2 Zr1 109.5(2) . . ?
C6 C5 C4 103.4(3) . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C7 C6 C2 121.2(3) . . ?
C7 C6 C5 128.3(3) . . ?
C2 C6 C5 110.3(3) . . ?
C6 C7 C8 116.9(3) . . ?
C6 C7 C10 121.3(3) . . ?
C8 C7 C10 121.8(3) . . ?
C7 C8 C9 124.5(3) . . ?
C7 C8 H8A 117.7 . . ?
C9 C8 H8A 117.7 . . ?
C8 C9 C1 116.4(3) . . ?
C8 C9 C11 121.1(3) . . ?
C1 C9 C11 122.5(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 111.3(3) . . ?
C12 C11 C20 108.0(3) . . ?
C9 C11 C20 110.4(3) . . ?
C12 C11 C19 108.1(3) . . ?
C9 C11 C19 111.7(3) . . ?
C20 C11 C19 107.1(3) . . ?
C13 C12 C11 111.0(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 110.7(3) . . ?
C12 C13 C18 109.7(3) . . ?
C14 C13 C18 108.7(3) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C18 C13 H13A 109.2 . . ?
C13 C14 C15 109.4(3) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C20 109.5(3) . . ?
C14 C15 C16 108.6(3) . . ?
C20 C15 C16 110.0(3) . . ?
C14 C15 H15A 109.6 . . ?
C20 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C17 C16 C15 109.0(3) . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C18 110.3(3) . . ?
C16 C17 C19 109.1(3) . . ?
C18 C17 C19 109.4(3) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C19 C17 H17A 109.4 . . ?
C17 C18 C13 109.3(3) . . ?
C17 C18 H18A 109.8 . . ?
C13 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C13 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C17 C19 C11 111.4(3) . . ?
C17 C19 H19A 109.3 . . ?
C11 C19 H19A 109.3 . . ?
C17 C19 H19B 109.3 . . ?
C11 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C11 111.1(3) . . ?
C15 C20 H20A 109.4 . . ?
C11 C20 H20A 109.4 . . ?
C15 C20 H20B 109.4 . . ?
C11 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O2 C21 C22 116.7(3) . . ?
O2 C21 C29 123.5(3) . . ?
C22 C21 C29 119.9(3) . . ?
C26 C22 C21 121.1(3) . . ?
C26 C22 C23 111.3(3) . . ?
C21 C22 C23 127.4(3) . . ?
C22 C23 N2 115.0(3) . . ?
C22 C23 C24 103.7(3) . . ?
N2 C23 C24 115.5(3) . . ?
C22 C23 H23A 107.4 . . ?
N2 C23 H23A 107.4 . . ?
C24 C23 H23A 107.4 . . ?
C23 C24 C25 104.3(3) . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C26 C25 C24 104.2(3) . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C22 C26 C27 120.8(3) . . ?
C22 C26 C25 110.3(3) . . ?
C27 C26 C25 128.8(3) . . ?
C28 C27 C26 117.0(3) . . ?
C28 C27 C30 122.0(3) . . ?
C26 C27 C30 121.0(4) . . ?
C27 C28 C29 124.6(3) . . ?
C27 C28 H28A 117.7 . . ?
C29 C28 H28A 117.7 . . ?
C28 C29 C21 116.5(3) . . ?
C28 C29 C31 120.7(3) . . ?
C21 C29 C31 122.8(3) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C29 113.0(3) . . ?
C32 C31 C39 107.6(3) . . ?
C29 C31 C39 110.4(3) . . ?
C32 C31 C40 107.6(3) . . ?
C29 C31 C40 109.9(3) . . ?
C39 C31 C40 108.2(3) . . ?
C31 C32 C33 111.1(3) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C38 C33 C34 110.1(3) . . ?
C38 C33 C32 109.6(3) . . ?
C34 C33 C32 109.6(3) . . ?
C38 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C33 C34 C35 108.9(3) . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C39 C35 C34 110.2(3) . . ?
C39 C35 C36 108.9(3) . . ?
C34 C35 C36 108.9(3) . . ?
C39 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C37 C36 C35 109.2(3) . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C36 C37 C38 110.0(3) . . ?
C36 C37 C40 110.5(3) . . ?
C38 C37 C40 109.3(3) . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C40 C37 H37A 109.0 . . ?
C37 C38 C33 109.1(3) . . ?
C37 C38 H38A 109.9 . . ?
C33 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C33 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C35 C39 C31 111.2(3) . . ?
C35 C39 H39A 109.4 . . ?
C31 C39 H39A 109.4 . . ?
C35 C39 H39B 109.4 . . ?
C31 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C37 C40 C31 110.4(3) . . ?
C37 C40 H40A 109.6 . . ?
C31 C40 H40A 109.6 . . ?
C37 C40 H40B 109.6 . . ?
C31 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 Zr1 104.6(2) . . ?
C42 C41 H41A 110.8 . . ?
Zr1 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
Zr1 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 C47 116.1(4) . . ?
C43 C42 C41 122.7(3) . . ?
C47 C42 C41 121.1(3) . . ?
C44 C43 C42 122.0(4) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 118.6(4) . . ?
C46 C45 H45A 120.7 . . ?
C44 C45 H45A 120.7 . . ?
C45 C46 C47 120.6(4) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C46 C47 C42 121.9(4) . . ?
C46 C47 H47A 119.1 . . ?
C42 C47 H47A 119.1 . . ?
C49' C48 Zr1 121.8(4) . . ?
C49 C48 Zr1 120.2(5) . . ?
C49' C48 H48A 106.9 . . ?
C49 C48 H48A 97.2 . . ?
Zr1 C48 H48A 107.5 . . ?
C49' C48 H48B 107.0 . . ?
C49 C48 H48B 117.6 . . ?
Zr1 C48 H48B 106.2 . . ?
H48A C48 H48B 106.6 . . ?
C50 C49 C48 119.2(6) . . ?
C50 C49 C54 122.2(7) . . ?
C48 C49 C54 118.5(6) . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 H50A 120.3 . . ?
C51 C50 H50A 120.3 . . ?
C52 C51 C50 118.8(8) . . ?
C52 C51 H51A 120.6 . . ?
C50 C51 H51A 120.6 . . ?
C51 C52 C53 119.9(7) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C54 C53 C52 120.6(8) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C53 C54 C49 119.0(7) . . ?
C53 C54 H54A 120.5 . . ?
C49 C54 H54A 120.5 . . ?
C54' C49' C48 121.9(6) . . ?
C54' C49' C50' 112.9(6) . . ?
C48 C49' C50' 125.1(6) . . ?
C51' C50' C49' 125.3(7) . . ?
C51' C50' H50B 117.4 . . ?
C49' C50' H50B 117.4 . . ?
C50' C51' C52' 117.7(7) . . ?
C50' C51' H51B 121.1 . . ?
C52' C51' H51B 121.1 . . ?
C53' C52' C51' 122.6(7) . . ?
C53' C52' H52B 118.7 . . ?
C51' C52' H52B 118.7 . . ?
C54' C53' C52' 116.6(6) . . ?
C54' C53' H53B 121.7 . . ?
C52' C53' H53B 121.7 . . ?
C49' C54' C53' 124.9(6) . . ?
C49' C54' H54B 117.5 . . ?
C53' C54' H54B 117.5 . . ?

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
N2 C56 C57 N1 -62.1(4) . . . . ?
C2 C1 O1 Zr1 2.4(6) . . . . ?
C9 C1 O1 Zr1 -179.0(3) . . . . ?
O1 C1 C2 C6 178.6(3) . . . . ?
C9 C1 C2 C6 0.0(5) . . . . ?
O1 C1 C2 C3 6.5(6) . . . . ?
C9 C1 C2 C3 -172.2(3) . . . . ?
C6 C2 C3 N1 145.3(3) . . . . ?
C1 C2 C3 N1 -41.9(5) . . . . ?
C6 C2 C3 C4 18.3(4) . . . . ?
C1 C2 C3 C4 -168.9(4) . . . . ?
C56 C57 N1 C55 -77.2(4) . . . . ?
C56 C57 N1 C3 163.8(3) . . . . ?
C56 C57 N1 Zr1 41.2(3) . . . . ?
C2 C3 N1 C55 176.2(3) . . . . ?
C4 C3 N1 C55 -64.0(4) . . . . ?
C2 C3 N1 C57 -63.8(4) . . . . ?
C4 C3 N1 C57 56.0(4) . . . . ?
C2 C3 N1 Zr1 56.0(3) . . . . ?
C4 C3 N1 Zr1 175.8(2) . . . . ?
N1 C3 C4 C5 -153.6(3) . . . . ?
C2 C3 C4 C5 -26.8(4) . . . . ?
C57 C56 N2 C58 -73.8(4) . . . . ?
C57 C56 N2 C23 167.4(3) . . . . ?
C57 C56 N2 Zr1 46.8(3) . . . . ?
C3 C4 C5 C6 25.7(4) . . . . ?
C1 C2 C6 C7 0.1(6) . . . . ?
C3 C2 C6 C7 173.5(3) . . . . ?
C1 C2 C6 C5 -175.7(3) . . . . ?
C3 C2 C6 C5 -2.4(4) . . . . ?
C4 C5 C6 C7 169.6(4) . . . . ?
C4 C5 C6 C2 -15.0(4) . . . . ?
C2 C6 C7 C8 0.3(5) . . . . ?
C5 C6 C7 C8 175.3(4) . . . . ?
C2 C6 C7 C10 -179.7(3) . . . . ?
C5 C6 C7 C10 -4.7(6) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C10 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C1 1.0(5) . . . . ?
C7 C8 C9 C11 -176.9(3) . . . . ?
O1 C1 C9 C8 -179.1(3) . . . . ?
C2 C1 C9 C8 -0.5(5) . . . . ?
O1 C1 C9 C11 -1.3(5) . . . . ?
C2 C1 C9 C11 177.3(3) . . . . ?
C8 C9 C11 C12 -122.4(4) . . . . ?
C1 C9 C11 C12 59.9(4) . . . . ?
C8 C9 C11 C20 117.6(4) . . . . ?
C1 C9 C11 C20 -60.2(4) . . . . ?
C8 C9 C11 C19 -1.4(5) . . . . ?
C1 C9 C11 C19 -179.2(3) . . . . ?
C9 C11 C12 C13 -179.3(3) . . . . ?
C20 C11 C12 C13 -57.9(4) . . . . ?
C19 C11 C12 C13 57.7(4) . . . . ?
C11 C12 C13 C14 59.3(4) . . . . ?
C11 C12 C13 C18 -60.6(4) . . . . ?
C12 C13 C14 C15 -58.8(4) . . . . ?
C18 C13 C14 C15 61.8(4) . . . . ?
C13 C14 C15 C20 58.6(4) . . . . ?
C13 C14 C15 C16 -61.5(4) . . . . ?
C14 C15 C16 C17 60.1(4) . . . . ?
C20 C15 C16 C17 -59.7(4) . . . . ?
C15 C16 C17 C18 -59.9(4) . . . . ?
C15 C16 C17 C19 60.2(4) . . . . ?
C16 C17 C18 C13 60.2(4) . . . . ?
C19 C17 C18 C13 -59.7(4) . . . . ?
C12 C13 C18 C17 60.8(4) . . . . ?
C14 C13 C18 C17 -60.4(4) . . . . ?
C16 C17 C19 C11 -61.8(4) . . . . ?
C18 C17 C19 C11 59.0(4) . . . . ?
C12 C11 C19 C17 -57.0(4) . . . . ?
C9 C11 C19 C17 -179.8(3) . . . . ?
C20 C11 C19 C17 59.2(4) . . . . ?
C14 C15 C20 C11 -59.7(4) . . . . ?
C16 C15 C20 C11 59.5(4) . . . . ?
C12 C11 C20 C15 58.4(4) . . . . ?
C9 C11 C20 C15 -179.6(3) . . . . ?
C19 C11 C20 C15 -57.8(4) . . . . ?
Zr1 O2 C21 C22 2.3(6) . . . . ?
Zr1 O2 C21 C29 -178.7(3) . . . . ?
O2 C21 C22 C26 177.5(3) . . . . ?
C29 C21 C22 C26 -1.6(6) . . . . ?
O2 C21 C22 C23 3.4(6) . . . . ?
C29 C21 C22 C23 -175.7(3) . . . . ?
C26 C22 C23 N2 142.8(3) . . . . ?
C21 C22 C23 N2 -42.6(5) . . . . ?
C26 C22 C23 C24 15.8(4) . . . . ?
C21 C22 C23 C24 -169.6(4) . . . . ?
C56 N2 C23 C22 -58.7(4) . . . . ?
C58 N2 C23 C22 -179.0(3) . . . . ?
Zr1 N2 C23 C22 61.8(3) . . . . ?
C56 N2 C23 C24 62.1(4) . . . . ?
C58 N2 C23 C24 -58.3(4) . . . . ?
Zr1 N2 C23 C24 -177.5(2) . . . . ?
C22 C23 C24 C25 -23.7(4) . . . . ?
N2 C23 C24 C25 -150.5(3) . . . . ?
C23 C24 C25 C26 23.5(4) . . . . ?
C21 C22 C26 C27 1.6(6) . . . . ?
C23 C22 C26 C27 176.6(3) . . . . ?
C21 C22 C26 C25 -175.7(3) . . . . ?
C23 C22 C26 C25 -0.8(4) . . . . ?
C24 C25 C26 C22 -14.7(4) . . . . ?
C24 C25 C26 C27 168.3(4) . . . . ?
C22 C26 C27 C28 0.0(5) . . . . ?
C25 C26 C27 C28 176.8(4) . . . . ?
C22 C26 C27 C30 179.2(3) . . . . ?
C25 C26 C27 C30 -4.0(6) . . . . ?
C26 C27 C28 C29 -1.6(6) . . . . ?
C30 C27 C28 C29 179.1(3) . . . . ?
C27 C28 C29 C21 1.7(6) . . . . ?
C27 C28 C29 C31 -177.8(3) . . . . ?
O2 C21 C29 C28 -179.0(3) . . . . ?
C22 C21 C29 C28 0.0(5) . . . . ?
O2 C21 C29 C31 0.5(6) . . . . ?
C22 C21 C29 C31 179.5(3) . . . . ?
C28 C29 C31 C32 0.6(5) . . . . ?
C21 C29 C31 C32 -178.8(3) . . . . ?
C28 C29 C31 C39 -120.0(3) . . . . ?
C21 C29 C31 C39 60.6(4) . . . . ?
C28 C29 C31 C40 120.8(4) . . . . ?
C21 C29 C31 C40 -58.6(4) . . . . ?
C29 C31 C32 C33 179.4(3) . . . . ?
C39 C31 C32 C33 -58.4(4) . . . . ?
C40 C31 C32 C33 57.9(4) . . . . ?
C31 C32 C33 C38 -59.9(4) . . . . ?
C31 C32 C33 C34 61.0(4) . . . . ?
C38 C33 C34 C35 60.8(4) . . . . ?
C32 C33 C34 C35 -59.9(4) . . . . ?
C33 C34 C35 C39 59.4(4) . . . . ?
C33 C34 C35 C36 -60.1(4) . . . . ?
C39 C35 C36 C37 -60.1(4) . . . . ?
C34 C35 C36 C37 60.1(4) . . . . ?
C35 C36 C37 C38 -60.2(4) . . . . ?
C35 C36 C37 C40 60.5(4) . . . . ?
C36 C37 C38 C33 60.1(4) . . . . ?
C40 C37 C38 C33 -61.4(4) . . . . ?
C34 C33 C38 C37 -60.3(4) . . . . ?
C32 C33 C38 C37 60.4(4) . . . . ?
C34 C35 C39 C31 -59.3(4) . . . . ?
C36 C35 C39 C31 60.1(4) . . . . ?
C32 C31 C39 C35 57.6(4) . . . . ?
C29 C31 C39 C35 -178.6(3) . . . . ?
C40 C31 C39 C35 -58.3(4) . . . . ?
C36 C37 C40 C31 -59.8(4) . . . . ?
C38 C37 C40 C31 61.3(4) . . . . ?
C32 C31 C40 C37 -58.7(4) . . . . ?
C29 C31 C40 C37 177.8(3) . . . . ?
C39 C31 C40 C37 57.3(4) . . . . ?
Zr1 C41 C42 C43 -90.6(4) . . . . ?
Zr1 C41 C42 C47 85.8(4) . . . . ?
C47 C42 C43 C44 -1.8(6) . . . . ?
C41 C42 C43 C44 174.8(4) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C43 C44 C45 C46 -0.3(6) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C45 C46 C47 C42 -0.8(6) . . . . ?
C43 C42 C47 C46 1.6(6) . . . . ?
C41 C42 C47 C46 -175.0(4) . . . . ?
Zr1 C48 C49 C50 101.9(9) . . . . ?
Zr1 C48 C49 C54 -74.9(9) . . . . ?
C48 C49 C50 C51 -173.8(8) . . . . ?
C54 C49 C50 C51 2.9(16) . . . . ?
C49 C50 C51 C52 -1.8(14) . . . . ?
C50 C51 C52 C53 1.4(13) . . . . ?
C51 C52 C53 C54 -1.9(13) . . . . ?
C52 C53 C54 C49 2.9(13) . . . . ?
C50 C49 C54 C53 -3.4(15) . . . . ?
C48 C49 C54 C53 173.3(7) . . . . ?
Zr1 C48 C49' C54' -84.9(8) . . . . ?
Zr1 C48 C49' C50' 91.2(10) . . . . ?
C54' C49' C50' C51' 3.1(14) . . . . ?
C48 C49' C50' C51' -173.3(8) . . . . ?
C49' C50' C51' C52' -2.1(14) . . . . ?
C50' C51' C52' C53' 0.1(12) . . . . ?
C51' C52' C53' C54' 0.3(11) . . . . ?
C48 C49' C54' C53' 174.0(7) . . . . ?
C50' C49' C54' C53' -2.6(13) . . . . ?
C52' C53' C54' C49' 1.0(12) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.085



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
