# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ss
_database_code_depnum_ccdc_archive 'CCDC 2046384'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT243_ss                  
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of        C2S Check
RESPONSE: The problem is due to the high disorder over inversion centre of the solvent toluene molecule.
;
_vrf_PLAT250_ss                  
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.7 Note
RESPONSE: The problem is due to the high disorder over inversion centre of the solvent toluene molecule.
;
_vrf_PLAT303_ss                  
;
PROBLEM: Full Occupancy Atom H2SA      with # Connections       1.50 Check
RESPONSE: The problem is due to the high disorder over inversion centre of the solvent toluene molecule.
;
_vrf_PLAT329_ss                  
;
PROBLEM: Carbon Atom Hybridisation Unclear for ..........        C2S Check
RESPONSE: The problem is due to the high disorder over inversion centre of the solvent toluene molecule.
;
# Added during the CSD deposition process: Wednesday 25 November 2020 12:56 PM
# end Validation Reply Form


_vrf_PLAT390_ss                  
; 
PROBLEM: Deviating Methyl C5S     X-C-H Bond Angle ......   51 Deg.
RESPONSE: The problem is due to the high disorder over inversion centre 
of the solvent toluene molecule. 
;

_vrf_PLAT412_ss                  
;
PROBLEM: Short Intra XH3 .. XHn     H2SA   ..  H5SA    ..       1.16 Ang. 
RESPONSE: The problem is due to the high disorder over inversion centre 
of the solvent toluene molecule.
 
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 Cl2 N2 Si Zr, 0.5(C7 H8)'
_chemical_formula_sum            'C45.50 H56 Cl2 N2 Si Zr'
_chemical_formula_weight         821.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   12.731(2)
_cell_length_b                   21.255(4)
_cell_length_c                   15.501(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.626(3)
_cell_angle_gamma                90.00
_cell_volume                     4190.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    724
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1724
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51670
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         29.00
_reflns_number_total             11146
_reflns_number_gt                9481
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_data_reduction        'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0421P)²+1.4755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11146
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr -0.005638(10) 0.100354(6) 0.243983(9) 0.01321(4) Uani 1 1 d . . .
Cl1 Cl 0.02007(3) 0.208137(17) 0.20076(3) 0.02230(8) Uani 1 1 d . . .
Cl2 Cl 0.10134(3) 0.091059(19) 0.37659(2) 0.02349(8) Uani 1 1 d . . .
Si1 Si -0.15071(3) -0.012619(19) 0.15349(3) 0.01632(8) Uani 1 1 d . . .
N1 N -0.22903(10) 0.24964(6) 0.36779(8) 0.0174(2) Uani 1 1 d . . .
N2 N 0.35212(10) 0.06544(6) 0.19803(8) 0.0183(3) Uani 1 1 d . . .
C1 C -0.17891(11) 0.04993(7) 0.23452(9) 0.0153(3) Uani 1 1 d . . .
C2 C -0.20214(11) 0.11517(7) 0.21257(9) 0.0144(3) Uani 1 1 d . . .
C3 C -0.23401(11) 0.14575(7) 0.13324(9) 0.0161(3) Uani 1 1 d . . .
H3A H -0.2418 0.1218 0.0816 0.019 Uiso 1 1 calc R . .
C4 C -0.25331(11) 0.20925(7) 0.13128(9) 0.0169(3) Uani 1 1 d . . .
C5 C -0.24863(12) 0.24369(7) 0.21107(10) 0.0177(3) Uani 1 1 d . . .
H5A H -0.2668 0.2870 0.2101 0.021 Uiso 1 1 calc R . .
C6 C -0.21918(11) 0.21661(7) 0.28804(9) 0.0155(3) Uani 1 1 d . . .
C7 C -0.18894(11) 0.15230(7) 0.28979(9) 0.0148(3) Uani 1 1 d . . .
C8 C -0.15160(11) 0.11204(7) 0.35743(9) 0.0161(3) Uani 1 1 d . . .
H8A H -0.1391 0.1246 0.4192 0.019 Uiso 1 1 calc R . .
C9 C -0.14905(11) 0.04990(7) 0.32564(9) 0.0165(3) Uani 1 1 d . . .
C10 C -0.12062(13) -0.00573(7) 0.38238(10) 0.0228(3) Uani 1 1 d . . .
H10A H -0.1827 -0.0324 0.3880 0.034 Uiso 1 1 calc R . .
H10B H -0.0958 0.0092 0.4396 0.034 Uiso 1 1 calc R . .
H10C H -0.0648 -0.0301 0.3564 0.034 Uiso 1 1 calc R . .
C11 C -0.31540(13) 0.24275(7) 0.41860(10) 0.0217(3) Uani 1 1 d . . .
C12 C -0.29745(15) 0.27862(8) 0.49097(10) 0.0263(4) Uani 1 1 d . . .
H12A H -0.3432 0.2829 0.5373 0.032 Uiso 1 1 calc R . .
C13 C -0.19813(15) 0.30842(8) 0.48459(10) 0.0260(3) Uani 1 1 d . . .
H13A H -0.1659 0.3361 0.5260 0.031 Uiso 1 1 calc R . .
C14 C -0.15706(13) 0.29018(7) 0.40840(10) 0.0221(3) Uani 1 1 d . . .
C15 C -0.40801(16) 0.20362(10) 0.39085(13) 0.0362(4) Uani 1 1 d . . .
H15A H -0.4578 0.2024 0.4372 0.054 Uiso 1 1 calc R . .
H15B H -0.3847 0.1608 0.3783 0.054 Uiso 1 1 calc R . .
H15C H -0.4424 0.2219 0.3389 0.054 Uiso 1 1 calc R . .
C16 C -0.05721(15) 0.30794(10) 0.36880(14) 0.0364(4) Uani 1 1 d . . .
H16A H -0.0208 0.3399 0.4046 0.055 Uiso 1 1 calc R . .
H16B H -0.0726 0.3249 0.3108 0.055 Uiso 1 1 calc R . .
H16C H -0.0123 0.2707 0.3649 0.055 Uiso 1 1 calc R . .
C17 C -0.28159(13) 0.24537(8) 0.04776(10) 0.0220(3) Uani 1 1 d . . .
C18 C -0.19839(18) 0.29686(11) 0.03687(13) 0.0431(5) Uani 1 1 d . . .
H18A H -0.2161 0.3212 -0.0155 0.065 Uiso 1 1 calc R . .
H18B H -0.1292 0.2773 0.0320 0.065 Uiso 1 1 calc R . .
H18C H -0.1968 0.3248 0.0872 0.065 Uiso 1 1 calc R . .
C19 C -0.39032(15) 0.27618(9) 0.05318(12) 0.0330(4) Uani 1 1 d . . .
H19A H -0.4437 0.2435 0.0593 0.049 Uiso 1 1 calc R . .
H19B H -0.4065 0.3004 0.0004 0.049 Uiso 1 1 calc R . .
H19C H -0.3901 0.3043 0.1032 0.049 Uiso 1 1 calc R . .
C20 C -0.28352(16) 0.20348(10) -0.03250(11) 0.0323(4) Uani 1 1 d . . .
H20A H -0.3363 0.1703 -0.0270 0.048 Uiso 1 1 calc R . .
H20B H -0.2141 0.1843 -0.0381 0.048 Uiso 1 1 calc R . .
H20C H -0.3013 0.2289 -0.0838 0.048 Uiso 1 1 calc R . .
C21 C -0.24014(13) -0.00993(8) 0.05497(11) 0.0255(3) Uani 1 1 d . . .
H21A H -0.3133 -0.0132 0.0717 0.038 Uiso 1 1 calc R . .
H21B H -0.2240 -0.0451 0.0169 0.038 Uiso 1 1 calc R . .
H21C H -0.2302 0.0299 0.0246 0.038 Uiso 1 1 calc R . .
C22 C -0.16483(14) -0.09397(7) 0.19683(12) 0.0249(3) Uani 1 1 d . . .
H22A H -0.2390 -0.1023 0.2069 0.037 Uiso 1 1 calc R . .
H22B H -0.1232 -0.0980 0.2513 0.037 Uiso 1 1 calc R . .
H22C H -0.1397 -0.1244 0.1550 0.037 Uiso 1 1 calc R . .
C23 C -0.01155(11) 0.01382(7) 0.13757(9) 0.0155(3) Uani 1 1 d . . .
C24 C 0.07769(11) -0.00282(7) 0.19518(9) 0.0152(3) Uani 1 1 d . . .
C25 C 0.09623(12) -0.05495(7) 0.25170(10) 0.0174(3) Uani 1 1 d . . .
H25A H 0.0413 -0.0841 0.2608 0.021 Uiso 1 1 calc R . .
C26 C 0.19271(12) -0.06335(7) 0.29296(10) 0.0176(3) Uani 1 1 d . . .
C27 C 0.27535(12) -0.01977(7) 0.27744(10) 0.0182(3) Uani 1 1 d . . .
H27A H 0.3420 -0.0260 0.3063 0.022 Uiso 1 1 calc R . .
C28 C 0.26246(11) 0.03035(7) 0.22298(10) 0.0161(3) Uani 1 1 d . . .
C29 C 0.16151(11) 0.04117(7) 0.18218(9) 0.0154(3) Uani 1 1 d . . .
C30 C 0.12437(12) 0.08575(7) 0.12026(9) 0.0164(3) Uani 1 1 d . . .
H30A H 0.1675 0.1199 0.0952 0.020 Uiso 1 1 calc R . .
C31 C 0.02221(12) 0.06825(7) 0.09021(9) 0.0165(3) Uani 1 1 d . . .
C32 C -0.03385(13) 0.10209(7) 0.01605(10) 0.0205(3) Uani 1 1 d . . .
H32A H 0.0132 0.1058 -0.0320 0.031 Uiso 1 1 calc R . .
H32B H -0.0545 0.1442 0.0348 0.031 Uiso 1 1 calc R . .
H32C H -0.0967 0.0783 -0.0029 0.031 Uiso 1 1 calc R . .
C33 C 0.37574(13) 0.12805(7) 0.21602(10) 0.0214(3) Uani 1 1 d . . .
C34 C 0.46937(13) 0.14089(9) 0.17947(11) 0.0274(4) Uani 1 1 d . . .
H34A H 0.5053 0.1801 0.1819 0.033 Uiso 1 1 calc R . .
C35 C 0.50342(14) 0.08585(9) 0.13738(12) 0.0310(4) Uani 1 1 d . . .
H35A H 0.5655 0.0819 0.1061 0.037 Uiso 1 1 calc R . .
C36 C 0.43128(13) 0.03944(8) 0.14975(11) 0.0237(3) Uani 1 1 d . . .
C37 C 0.30854(15) 0.16861(9) 0.26818(13) 0.0319(4) Uani 1 1 d . . .
H37A H 0.3462 0.2076 0.2831 0.048 Uiso 1 1 calc R . .
H37B H 0.2915 0.1464 0.3212 0.048 Uiso 1 1 calc R . .
H37C H 0.2435 0.1786 0.2348 0.048 Uiso 1 1 calc R . .
C38 C 0.43136(14) -0.02773(9) 0.12224(12) 0.0307(4) Uani 1 1 d . . .
H38A H 0.4796 -0.0331 0.0753 0.046 Uiso 1 1 calc R . .
H38B H 0.3602 -0.0400 0.1021 0.046 Uiso 1 1 calc R . .
H38C H 0.4544 -0.0542 0.1713 0.046 Uiso 1 1 calc R . .
C39 C 0.21934(13) -0.12013(7) 0.35048(11) 0.0217(3) Uani 1 1 d . . .
C40 C 0.29725(17) -0.16219(9) 0.30493(14) 0.0381(5) Uani 1 1 d . . .
H40A H 0.3626 -0.1389 0.2972 0.057 Uiso 1 1 calc R . .
H40B H 0.2667 -0.1748 0.2484 0.057 Uiso 1 1 calc R . .
H40C H 0.3123 -0.1997 0.3400 0.057 Uiso 1 1 calc R . .
C41 C 0.12194(15) -0.15855(9) 0.37066(15) 0.0403(5) Uani 1 1 d . . .
H41A H 0.1420 -0.1924 0.4110 0.060 Uiso 1 1 calc R . .
H41B H 0.0912 -0.1767 0.3171 0.060 Uiso 1 1 calc R . .
H41C H 0.0703 -0.1312 0.3968 0.060 Uiso 1 1 calc R . .
C42 C 0.27093(18) -0.09742(9) 0.43666(12) 0.0353(4) Uani 1 1 d . . .
H42A H 0.3380 -0.0768 0.4260 0.053 Uiso 1 1 calc R . .
H42B H 0.2835 -0.1335 0.4751 0.053 Uiso 1 1 calc R . .
H42C H 0.2242 -0.0674 0.4638 0.053 Uiso 1 1 calc R . .
C1S C 0.4724(3) -0.0054(2) 0.5578(4) 0.0371(9) Uani 0.50 1 d P . .
C2S C 0.4458(3) 0.04414(13) 0.4867(4) 0.0833(14) Uani 1 1 d . . .
H2SA H 0.3957 0.0751 0.5033 0.100 Uiso 1 1 d R . .
C3S C 0.4729(6) 0.0502(3) 0.4223(5) 0.074(2) Uani 0.50 1 d P . .
H3SA H 0.4442 0.0829 0.3857 0.088 Uiso 0.50 1 d PR . .
C4S C 0.5501(7) 0.0097(4) 0.3952(5) 0.067(2) Uani 0.50 1 d P . .
H4SA H 0.5780 0.0142 0.3390 0.081 Uiso 0.50 1 d PR . .
C5S C 0.5857(5) -0.0368(3) 0.4483(6) 0.078(2) Uani 0.50 1 d P . .
H5SA H 0.6402 -0.0646 0.4309 0.094 Uiso 0.50 1 d PR . .
C7SA C 0.4301(5) -0.0141(4) 0.6455(4) 0.0603(16) Uani 0.50 1 d P . .
H7SA H 0.3791 0.0179 0.6560 0.090 Uiso 0.50 1 d PR . .
H7SB H 0.3975 -0.0547 0.6484 0.090 Uiso 0.50 1 d PR . .
H7SC H 0.4868 -0.0115 0.6884 0.090 Uiso 0.50 1 d PR . .


_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 Cl1 2.4135(5) . ?
Zr1 Cl2 2.4213(5) . ?
Zr1 C1 2.4508(14) . ?
Zr1 C23 2.4695(14) . ?
Zr1 C9 2.5095(14) . ?
Zr1 C31 2.5201(14) . ?
Zr1 C2 2.5462(15) . ?
Zr1 C24 2.5653(14) . ?
Zr1 C30 2.6086(14) . ?
Zr1 C8 2.6281(14) . ?
Zr1 C29 2.6861(14) . ?
Zr1 C7 2.7057(14) . ?
Si1 C21 1.8635(17) . ?
Si1 C22 1.8668(17) . ?
Si1 C1 1.8749(15) . ?
Si1 C23 1.8857(15) . ?
N1 C14 1.388(2) . ?
N1 C11 1.389(2) . ?
N1 C6 1.4322(18) . ?
N2 C33 1.390(2) . ?
N2 C36 1.396(2) . ?
N2 C28 1.4316(18) . ?
C1 C9 1.446(2) . ?
C1 C2 1.455(2) . ?
C2 C3 1.433(2) . ?
C2 C7 1.4372(19) . ?
C3 C4 1.372(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.436(2) . ?
C4 C17 1.534(2) . ?
C5 C6 1.362(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.420(2) . ?
C7 C8 1.418(2) . ?
C8 C9 1.411(2) . ?
C8 H8A 1.0000 . ?
C9 C10 1.508(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.367(2) . ?
C11 C15 1.490(3) . ?
C12 C13 1.422(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.369(2) . ?
C13 H13A 0.9500 . ?
C14 C16 1.486(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.529(2) . ?
C17 C19 1.537(2) . ?
C17 C18 1.538(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C31 1.446(2) . ?
C23 C24 1.456(2) . ?
C24 C25 1.425(2) . ?
C24 C29 1.440(2) . ?
C25 C26 1.370(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.430(2) . ?
C26 C39 1.529(2) . ?
C27 C28 1.364(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.425(2) . ?
C29 C30 1.415(2) . ?
C30 C31 1.411(2) . ?
C30 H30A 1.0000 . ?
C31 C32 1.508(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.371(2) . ?
C33 C37 1.481(2) . ?
C34 C35 1.417(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.367(2) . ?
C35 H35A 0.9500 . ?
C36 C38 1.490(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.529(2) . ?
C39 C40 1.532(2) . ?
C39 C42 1.539(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C1S C4S 0.800(7) 3_656 ?
C1S C5S 1.165(9) 3_656 ?
C1S C3S 1.210(9) 3_656 ?
C1S C7SA 1.497(8) . ?
C1S C2S 1.517(7) 3_656 ?
C1S C2S 1.551(7) . ?
C1S C1S 1.967(11) 3_656 ?
C2S C3S 1.078(8) . ?
C2S C5S 1.113(8) 3_656 ?
C2S C1S 1.517(7) 3_656 ?
C2S H2SA 0.9601 . ?
C3S C1S 1.210(9) 3_656 ?
C3S C4S 1.385(11) . ?
C3S C7SA 1.827(11) 3_656 ?
C3S H3SA 0.9601 . ?
C4S C7SA 0.697(7) 3_656 ?
C4S C1S 0.800(7) 3_656 ?
C4S C5S 1.352(12) . ?
C4S H4SA 0.9600 . ?
C5S C2S 1.113(8) 3_656 ?
C5S C1S 1.165(9) 3_656 ?
C5S C7SA 1.817(11) 3_656 ?
C5S H5SA 0.9600 . ?
C7SA C4S 0.697(7) 3_656 ?
C7SA C5S 1.817(11) 3_656 ?
C7SA C3S 1.827(11) 3_656 ?
C7SA H7SA 0.9599 . ?
C7SA H7SB 0.9600 . ?
C7SA H7SC 0.9600 . ?

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
Cl1 Zr1 Cl2 103.590(15) . . ?
Cl1 Zr1 C1 122.12(4) . . ?
Cl2 Zr1 C1 119.00(4) . . ?
Cl1 Zr1 C23 121.47(4) . . ?
Cl2 Zr1 C23 120.33(4) . . ?
C1 Zr1 C23 68.56(5) . . ?
Cl1 Zr1 C9 131.05(4) . . ?
Cl2 Zr1 C9 86.04(4) . . ?
C1 Zr1 C9 33.87(5) . . ?
C23 Zr1 C9 91.03(5) . . ?
Cl1 Zr1 C31 88.15(4) . . ?
Cl2 Zr1 C31 133.07(4) . . ?
C1 Zr1 C31 89.44(5) . . ?
C23 Zr1 C31 33.68(5) . . ?
C9 Zr1 C31 119.90(5) . . ?
Cl1 Zr1 C2 88.51(3) . . ?
Cl2 Zr1 C2 133.00(3) . . ?
C1 Zr1 C2 33.79(5) . . ?
C23 Zr1 C2 87.98(5) . . ?
C9 Zr1 C2 54.42(5) . . ?
C31 Zr1 C2 91.84(5) . . ?
Cl1 Zr1 C24 131.80(3) . . ?
Cl2 Zr1 C24 87.50(4) . . ?
C1 Zr1 C24 89.53(5) . . ?
C23 Zr1 C24 33.55(5) . . ?
C9 Zr1 C24 95.95(5) . . ?
C31 Zr1 C24 53.96(5) . . ?
C2 Zr1 C24 117.73(5) . . ?
Cl1 Zr1 C30 79.06(3) . . ?
Cl2 Zr1 C30 105.27(4) . . ?
C1 Zr1 C30 120.24(5) . . ?
C23 Zr1 C30 54.63(5) . . ?
C9 Zr1 C30 145.16(5) . . ?
C31 Zr1 C30 31.88(5) . . ?
C2 Zr1 C30 121.67(5) . . ?
C24 Zr1 C30 52.88(4) . . ?
Cl1 Zr1 C8 101.83(3) . . ?
Cl2 Zr1 C8 80.04(4) . . ?
C1 Zr1 C8 54.50(5) . . ?
C23 Zr1 C8 121.10(5) . . ?
C9 Zr1 C8 31.77(5) . . ?
C31 Zr1 C8 142.47(5) . . ?
C2 Zr1 C8 52.96(5) . . ?
C24 Zr1 C8 126.36(5) . . ?
C30 Zr1 C8 174.33(5) . . ?
Cl1 Zr1 C29 103.05(3) . . ?
Cl2 Zr1 C29 80.83(3) . . ?
C1 Zr1 C29 119.96(5) . . ?
C23 Zr1 C29 54.08(5) . . ?
C9 Zr1 C29 125.90(5) . . ?
C31 Zr1 C29 52.25(5) . . ?
C2 Zr1 C29 141.00(5) . . ?
C24 Zr1 C29 31.72(4) . . ?
C30 Zr1 C29 30.95(4) . . ?
C8 Zr1 C29 151.51(4) . . ?
Cl1 Zr1 C7 79.34(3) . . ?
Cl2 Zr1 C7 105.60(3) . . ?
C1 Zr1 C7 53.80(5) . . ?
C23 Zr1 C7 118.62(5) . . ?
C9 Zr1 C7 52.11(5) . . ?
C31 Zr1 C7 121.27(5) . . ?
C2 Zr1 C7 31.58(4) . . ?
C24 Zr1 C7 143.09(4) . . ?
C30 Zr1 C7 145.63(4) . . ?
C8 Zr1 C7 30.80(4) . . ?
C29 Zr1 C7 172.56(4) . . ?
C21 Si1 C22 104.96(8) . . ?
C21 Si1 C1 113.50(7) . . ?
C22 Si1 C1 113.03(7) . . ?
C21 Si1 C23 115.21(7) . . ?
C22 Si1 C23 115.44(7) . . ?
C1 Si1 C23 94.95(6) . . ?
C14 N1 C11 109.37(13) . . ?
C14 N1 C6 127.88(13) . . ?
C11 N1 C6 122.71(13) . . ?
C33 N2 C36 109.37(13) . . ?
C33 N2 C28 127.78(13) . . ?
C36 N2 C28 122.85(13) . . ?
C9 C1 C2 105.69(12) . . ?
C9 C1 Si1 127.18(11) . . ?
C2 C1 Si1 124.22(11) . . ?
C9 C1 Zr1 75.29(8) . . ?
C2 C1 Zr1 76.70(8) . . ?
Si1 C1 Zr1 98.67(6) . . ?
C3 C2 C7 118.90(13) . . ?
C3 C2 C1 132.81(13) . . ?
C7 C2 C1 108.29(12) . . ?
C3 C2 Zr1 117.21(9) . . ?
C7 C2 Zr1 80.34(8) . . ?
C1 C2 Zr1 69.51(8) . . ?
C4 C3 C2 120.58(13) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 118.82(13) . . ?
C3 C4 C17 123.10(13) . . ?
C5 C4 C17 118.08(13) . . ?
C6 C5 C4 122.54(14) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C5 C6 C7 119.15(13) . . ?
C5 C6 N1 121.17(13) . . ?
C7 C6 N1 119.33(13) . . ?
C8 C7 C6 132.54(13) . . ?
C8 C7 C2 107.87(12) . . ?
C6 C7 C2 119.44(13) . . ?
C8 C7 Zr1 71.58(8) . . ?
C6 C7 Zr1 128.62(10) . . ?
C2 C7 Zr1 68.08(8) . . ?
C9 C8 C7 108.59(13) . . ?
C9 C8 Zr1 69.48(8) . . ?
C7 C8 Zr1 77.62(8) . . ?
C9 C8 H8A 125.4 . . ?
C7 C8 H8A 125.4 . . ?
Zr1 C8 H8A 125.4 . . ?
C8 C9 C1 109.37(13) . . ?
C8 C9 C10 122.63(14) . . ?
C1 C9 C10 127.99(14) . . ?
C8 C9 Zr1 78.76(8) . . ?
C1 C9 Zr1 70.84(8) . . ?
C10 C9 Zr1 117.94(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 107.43(15) . . ?
C12 C11 C15 130.43(16) . . ?
N1 C11 C15 122.12(14) . . ?
C11 C12 C13 107.89(15) . . ?
C11 C12 H12A 126.1 . . ?
C13 C12 H12A 126.1 . . ?
C14 C13 C12 108.05(15) . . ?
C14 C13 H13A 126.0 . . ?
C12 C13 H13A 126.0 . . ?
C13 C14 N1 107.27(15) . . ?
C13 C14 C16 130.71(16) . . ?
N1 C14 C16 122.01(15) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C4 112.94(14) . . ?
C20 C17 C19 108.16(14) . . ?
C4 C17 C19 110.14(13) . . ?
C20 C17 C18 108.09(15) . . ?
C4 C17 C18 108.22(14) . . ?
C19 C17 C18 109.23(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C23 C24 105.31(12) . . ?
C31 C23 Si1 127.42(11) . . ?
C24 C23 Si1 123.97(11) . . ?
C31 C23 Zr1 75.08(8) . . ?
C24 C23 Zr1 76.84(8) . . ?
Si1 C23 Zr1 97.73(6) . . ?
C25 C24 C29 119.20(13) . . ?
C25 C24 C23 131.94(13) . . ?
C29 C24 C23 108.59(12) . . ?
C25 C24 Zr1 122.84(10) . . ?
C29 C24 Zr1 78.77(8) . . ?
C23 C24 Zr1 69.61(8) . . ?
C26 C25 C24 120.52(13) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 119.18(14) . . ?
C25 C26 C39 123.03(13) . . ?
C27 C26 C39 117.64(13) . . ?
C28 C27 C26 122.75(14) . . ?
C28 C27 H27A 118.6 . . ?
C26 C27 H27A 118.6 . . ?
C27 C28 C29 118.76(13) . . ?
C27 C28 N2 119.94(13) . . ?
C29 C28 N2 120.67(13) . . ?
C30 C29 C28 132.53(13) . . ?
C30 C29 C24 107.65(13) . . ?
C28 C29 C24 119.48(13) . . ?
C30 C29 Zr1 71.50(8) . . ?
C28 C29 Zr1 129.09(10) . . ?
C24 C29 Zr1 69.51(8) . . ?
C31 C30 C29 108.77(13) . . ?
C31 C30 Zr1 70.60(8) . . ?
C29 C30 Zr1 77.55(8) . . ?
C31 C30 H30A 125.3 . . ?
C29 C30 H30A 125.3 . . ?
Zr1 C30 H30A 125.3 . . ?
C30 C31 C23 109.52(13) . . ?
C30 C31 C32 121.53(13) . . ?
C23 C31 C32 128.86(14) . . ?
C30 C31 Zr1 77.52(8) . . ?
C23 C31 Zr1 71.24(8) . . ?
C32 C31 Zr1 120.65(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N2 106.98(15) . . ?
C34 C33 C37 130.16(16) . . ?
N2 C33 C37 122.82(14) . . ?
C33 C34 C35 108.43(15) . . ?
C33 C34 H34A 125.8 . . ?
C35 C34 H34A 125.8 . . ?
C36 C35 C34 108.02(15) . . ?
C36 C35 H35A 126.0 . . ?
C34 C35 H35A 126.0 . . ?
C35 C36 N2 107.19(15) . . ?
C35 C36 C38 129.93(16) . . ?
N2 C36 C38 122.86(14) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C26 112.37(14) . . ?
C41 C39 C40 109.32(16) . . ?
C26 C39 C40 108.83(13) . . ?
C41 C39 C42 107.93(15) . . ?
C26 C39 C42 109.45(14) . . ?
C40 C39 C42 108.88(16) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4S C1S C5S 84.8(9) 3_656 3_656 ?
C4S C1S C3S 84.5(8) 3_656 3_656 ?
C5S C1S C3S 169.2(8) 3_656 3_656 ?
C4S C1S C7SA 0.5(6) 3_656 . ?
C5S C1S C7SA 85.1(6) 3_656 . ?
C3S C1S C7SA 84.1(6) 3_656 . ?
C4S C1S C2S 129.3(9) 3_656 3_656 ?
C5S C1S C2S 145.9(6) 3_656 3_656 ?
C3S C1S C2S 44.8(4) 3_656 3_656 ?
C7SA C1S C2S 129.0(5) . 3_656 ?
C4S C1S C2S 130.5(9) 3_656 . ?
C5S C1S C2S 45.7(4) 3_656 . ?
C3S C1S C2S 145.0(6) 3_656 . ?
C7SA C1S C2S 130.8(5) . . ?
C2S C1S C2S 100.2(4) 3_656 . ?
C4S C1S C1S 179.8(11) 3_656 3_656 ?
C5S C1S C1S 95.0(6) 3_656 3_656 ?
C3S C1S C1S 95.7(6) 3_656 3_656 ?
C7SA C1S C1S 179.6(6) . 3_656 ?
C2S C1S C1S 50.9(3) 3_656 3_656 ?
C2S C1S C1S 49.4(3) . 3_656 ?
C3S C2S C5S 177.2(6) . 3_656 ?
C3S C2S C1S 52.3(5) . 3_656 ?
C5S C2S C1S 128.2(5) 3_656 3_656 ?
C3S C2S C1S 132.0(6) . . ?
C5S C2S C1S 48.5(5) 3_656 . ?
C1S C2S C1S 79.8(4) 3_656 . ?
C3S C2S H2SA 114.3 . . ?
C5S C2S H2SA 65.2 3_656 . ?
C1S C2S H2SA 166.4 3_656 . ?
C1S C2S H2SA 113.7 . . ?
C2S C3S C1S 82.8(5) . 3_656 ?
C2S C3S C4S 117.9(7) . . ?
C1S C3S C4S 35.1(4) 3_656 . ?
C2S C3S C7SA 137.4(7) . 3_656 ?
C1S C3S C7SA 54.6(5) 3_656 3_656 ?
C4S C3S C7SA 19.5(4) . 3_656 ?
C2S C3S H3SA 120.3 . . ?
C1S C3S H3SA 156.9 3_656 . ?
C4S C3S H3SA 121.8 . . ?
C7SA C3S H3SA 102.3 3_656 . ?
C7SA C4S C1S 178.8(14) 3_656 3_656 ?
C7SA C4S C5S 121.6(14) 3_656 . ?
C1S C4S C5S 59.1(7) 3_656 . ?
C7SA C4S C3S 118.9(14) 3_656 . ?
C1S C4S C3S 60.4(7) 3_656 . ?
C5S C4S C3S 119.5(7) . . ?
C7SA C4S H4SA 2.1 3_656 . ?
C1S C4S H4SA 178.9 3_656 . ?
C5S C4S H4SA 119.8 . . ?
C3S C4S H4SA 120.7 . . ?
C2S C5S C1S 85.8(6) 3_656 3_656 ?
C2S C5S C4S 121.9(8) 3_656 . ?
C1S C5S C4S 36.1(5) 3_656 . ?
C2S C5S C7SA 141.0(7) 3_656 3_656 ?
C1S C5S C7SA 55.2(5) 3_656 3_656 ?
C4S C5S C7SA 19.1(4) . 3_656 ?
C2S C5S H5SA 117.6 3_656 . ?
C1S C5S H5SA 156.5 3_656 . ?
C4S C5S H5SA 120.4 . . ?
C7SA C5S H5SA 101.4 3_656 . ?
C4S C7SA C1S 0.6(7) 3_656 . ?
C4S C7SA C5S 39.3(11) 3_656 3_656 ?
C1S C7SA C5S 39.7(3) . 3_656 ?
C4S C7SA C3S 41.6(10) 3_656 3_656 ?
C1S C7SA C3S 41.2(3) . 3_656 ?
C5S C7SA C3S 80.9(4) 3_656 3_656 ?
C4S C7SA H7SA 109.5 3_656 . ?
C1S C7SA H7SA 109.9 . . ?
C5S C7SA H7SA 70.2 3_656 . ?
C3S C7SA H7SA 151.1 3_656 . ?
C4S C7SA H7SB 109.8 3_656 . ?
C1S C7SA H7SB 109.2 . . ?
C5S C7SA H7SB 122.8 3_656 . ?
C3S C7SA H7SB 87.4 3_656 . ?
H7SA C7SA H7SB 109.5 . . ?
C4S C7SA H7SC 109.2 3_656 . ?
C1S C7SA H7SC 109.4 . . ?
C5S C7SA H7SC 124.8 3_656 . ?
C3S C7SA H7SC 85.2 3_656 . ?
H7SA C7SA H7SC 109.5 . . ?
H7SB C7SA H7SC 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.528
_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_t
_database_code_depnum_ccdc_archive 'CCDC 2046385'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H40 Cl2 N2 Si Zr, 2(C7 H8)'
_chemical_formula_sum            'C62 H56 Cl2 N2 Si Zr'
_chemical_formula_weight         1019.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.6391(10)
_cell_length_b                   13.7468(10)
_cell_length_c                   15.4585(12)
_cell_angle_alpha                88.4788(13)
_cell_angle_beta                 75.8186(13)
_cell_angle_gamma                63.3302(12)
_cell_volume                     2499.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUA CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13139
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         29.00
_reflns_number_total             13150
_reflns_number_gt                11126
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0379P)²+1.1957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13150
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 1.002655(17) 0.550350(15) 0.751581(14) 0.01615(5) Uani 1 1 d . . .
Cl1 Cl 1.07415(5) 0.40041(4) 0.63844(4) 0.02548(11) Uani 1 1 d . . .
Si1 Si 1.03893(5) 0.77164(5) 0.73344(4) 0.02061(12) Uani 1 1 d . . .
N1A N 0.62821(14) 0.64058(15) 0.74479(13) 0.0215(4) Uani 1 1 d . . .
N1 N 1.32593(15) 0.24699(14) 0.77953(12) 0.0212(4) Uani 1 1 d . . .
C1 C 1.09304(17) 0.59829(17) 0.85785(14) 0.0192(4) Uani 1 1 d . . .
C1A C 0.93712(18) 0.67797(17) 0.63361(14) 0.0197(4) Uani 1 1 d . . .
C1M C 1.1146(2) 0.8070(2) 0.63033(18) 0.0307(5) Uani 1 1 d . . .
H1MA H 1.0592 0.8658 0.6048 0.046 Uiso 1 1 calc R . .
H1MB H 1.1582 0.7425 0.5865 0.046 Uiso 1 1 calc R . .
H1MC H 1.1664 0.8315 0.6452 0.046 Uiso 1 1 calc R . .
Cl2 Cl 0.89922(4) 0.49021(4) 0.87198(4) 0.02402(11) Uani 1 1 d . . .
C2 C 1.12324(17) 0.63479(16) 0.77148(14) 0.0181(4) Uani 1 1 d . . .
C2A C 0.92774(17) 0.73854(17) 0.71259(14) 0.0193(4) Uani 1 1 d . . .
C2M C 0.9802(2) 0.89338(19) 0.81708(18) 0.0310(5) Uani 1 1 d . . .
H2MA H 0.9298 0.9587 0.7936 0.047 Uiso 1 1 calc R . .
H2MB H 1.0428 0.9039 0.8279 0.047 Uiso 1 1 calc R . .
H2MC H 0.9372 0.8812 0.8734 0.047 Uiso 1 1 calc R . .
C3 C 1.20156(17) 0.53550(17) 0.71242(14) 0.0182(4) Uani 1 1 d . . .
C3A C 0.83500(17) 0.73607(16) 0.78073(14) 0.0181(4) Uani 1 1 d . . .
C4 C 1.21705(16) 0.44267(17) 0.76338(14) 0.0176(4) Uani 1 1 d . . .
C4A C 0.78865(17) 0.67769(16) 0.74230(14) 0.0186(4) Uani 1 1 d . . .
C5A C 0.85576(17) 0.63870(17) 0.65317(14) 0.0200(4) Uani 1 1 d . . .
H5AA H 0.8419 0.5974 0.6092 0.024 Uiso 1 1 calc R . .
C5 C 1.14604(16) 0.48298(17) 0.85124(14) 0.0175(4) Uani 1 1 d . . .
H5A H 1.1432 0.4376 0.9025 0.021 Uiso 1 1 calc R . .
C6 C 1.29839(17) 0.33506(17) 0.72401(14) 0.0189(4) Uani 1 1 d . . .
C6A C 0.68771(18) 0.67368(17) 0.79190(15) 0.0204(4) Uani 1 1 d . . .
C7A C 0.64099(17) 0.71600(18) 0.87995(15) 0.0219(4) Uani 1 1 d . . .
C7 C 1.35677(18) 0.31835(18) 0.63538(15) 0.0225(4) Uani 1 1 d . . .
C8 C 1.33757(19) 0.41084(19) 0.58512(15) 0.0242(5) Uani 1 1 d . . .
H8A H 1.3770 0.3988 0.5235 0.029 Uiso 1 1 calc R . .
C8A C 0.69361(18) 0.76538(18) 0.91955(15) 0.0231(4) Uani 1 1 d . . .
H8AA H 0.6638 0.7903 0.9815 0.028 Uiso 1 1 calc R . .
C9 C 1.26531(18) 0.51571(18) 0.62137(15) 0.0224(4) Uani 1 1 d . . .
H9A H 1.2577 0.5750 0.5860 0.027 Uiso 1 1 calc R . .
C9A C 0.78428(18) 0.77852(17) 0.87297(15) 0.0216(4) Uani 1 1 d . . .
H9AA H 0.8140 0.8157 0.9014 0.026 Uiso 1 1 calc R . .
C10A C 1.01754(19) 0.6578(2) 0.54243(15) 0.0256(5) Uani 1 1 d . . .
H10A H 1.0017 0.7276 0.5168 0.038 Uiso 1 1 calc R . .
H10B H 1.0074 0.6100 0.5033 0.038 Uiso 1 1 calc R . .
H10C H 1.0959 0.6227 0.5477 0.038 Uiso 1 1 calc R . .
C10 C 1.02472(19) 0.66696(18) 0.94575(15) 0.0238(4) Uani 1 1 d . . .
H10D H 1.0759 0.6610 0.9827 0.036 Uiso 1 1 calc R . .
H10E H 0.9705 0.6411 0.9772 0.036 Uiso 1 1 calc R . .
H10G H 0.9833 0.7435 0.9346 0.036 Uiso 1 1 calc R . .
C11A C 0.5328(2) 0.7162(2) 0.93436(17) 0.0308(5) Uani 1 1 d . . .
H11A H 0.5303 0.6497 0.9163 0.046 Uiso 1 1 calc R . .
H11B H 0.4673 0.7805 0.9240 0.046 Uiso 1 1 calc R . .
H11C H 0.5306 0.7184 0.9982 0.046 Uiso 1 1 calc R . .
C11 C 1.4425(2) 0.20623(19) 0.59042(16) 0.0292(5) Uani 1 1 d . . .
H11D H 1.4230 0.1512 0.6205 0.044 Uiso 1 1 calc R . .
H11F H 1.5184 0.1922 0.5941 0.044 Uiso 1 1 calc R . .
H11G H 1.4419 0.2023 0.5274 0.044 Uiso 1 1 calc R . .
C12 C 1.43026(18) 0.19383(17) 0.80102(14) 0.0216(4) Uani 1 1 d . . .
C12A C 0.53802(17) 0.71616(18) 0.71355(14) 0.0205(4) Uani 1 1 d . . .
C13 C 1.43138(19) 0.10696(18) 0.85235(15) 0.0238(5) Uani 1 1 d . . .
C13A C 0.50603(17) 0.66003(18) 0.66037(15) 0.0213(4) Uani 1 1 d . . .
C14 C 1.3216(2) 0.10979(17) 0.86452(14) 0.0236(5) Uani 1 1 d . . .
C14A C 0.58118(18) 0.54472(18) 0.65808(14) 0.0213(4) Uani 1 1 d . . .
C15 C 1.25922(19) 0.19705(17) 0.81842(14) 0.0216(4) Uani 1 1 d . . .
C15A C 0.65682(18) 0.53662(18) 0.70965(15) 0.0211(4) Uani 1 1 d . . .
C16 C 1.14924(19) 0.22188(18) 0.81630(15) 0.0250(5) Uani 1 1 d . . .
H16A H 1.1090 0.2788 0.7834 0.030 Uiso 1 1 calc R . .
C16A C 0.74364(19) 0.43614(19) 0.71972(16) 0.0264(5) Uani 1 1 d . . .
H16B H 0.7941 0.4313 0.7544 0.032 Uiso 1 1 calc R . .
C17 C 1.1004(2) 0.16129(19) 0.86345(16) 0.0281(5) Uani 1 1 d . . .
H17A H 1.0249 0.1776 0.8636 0.034 Uiso 1 1 calc R . .
C17A C 0.7532(2) 0.3436(2) 0.67711(17) 0.0304(5) Uani 1 1 d . . .
H17B H 0.8120 0.2741 0.6823 0.036 Uiso 1 1 calc R . .
C18 C 1.1595(2) 0.07612(19) 0.91122(16) 0.0310(5) Uani 1 1 d . . .
H18A H 1.1232 0.0365 0.9439 0.037 Uiso 1 1 calc R . .
C18A C 0.6782(2) 0.3500(2) 0.62641(17) 0.0299(5) Uani 1 1 d . . .
H18B H 0.6867 0.2850 0.5985 0.036 Uiso 1 1 calc R . .
C19 C 1.2697(2) 0.04925(19) 0.91124(16) 0.0296(5) Uani 1 1 d . . .
H19A H 1.3100 -0.0097 0.9426 0.035 Uiso 1 1 calc R . .
C19A C 0.5922(2) 0.4498(2) 0.61676(16) 0.0269(5) Uani 1 1 d . . .
H19B H 0.5415 0.4539 0.5826 0.032 Uiso 1 1 calc R . .
C20 C 1.52080(19) 0.21929(18) 0.78093(16) 0.0255(5) Uani 1 1 d . . .
H20A H 1.5190 0.2780 0.7464 0.031 Uiso 1 1 calc R . .
C20A C 0.48499(18) 0.82941(18) 0.72833(16) 0.0245(5) Uani 1 1 d . . .
H20B H 0.5070 0.8659 0.7653 0.029 Uiso 1 1 calc R . .
C21 C 1.6139(2) 0.1550(2) 0.81358(16) 0.0309(5) Uani 1 1 d . . .
H21A H 1.6763 0.1714 0.8024 0.037 Uiso 1 1 calc R . .
C21A C 0.39856(19) 0.8874(2) 0.68712(17) 0.0281(5) Uani 1 1 d . . .
H21B H 0.3610 0.9650 0.6957 0.034 Uiso 1 1 calc R . .
C22 C 1.6179(2) 0.0669(2) 0.86240(17) 0.0350(6) Uani 1 1 d . . .
H22A H 1.6837 0.0233 0.8824 0.042 Uiso 1 1 calc R . .
C22A C 0.36589(19) 0.8335(2) 0.63333(16) 0.0288(5) Uani 1 1 d . . .
H22B H 0.3070 0.8751 0.6055 0.035 Uiso 1 1 calc R . .
C23 C 1.5279(2) 0.04228(19) 0.88201(16) 0.0315(6) Uani 1 1 d . . .
H23A H 1.5313 -0.0178 0.9152 0.038 Uiso 1 1 calc R . .
C23A C 0.41778(18) 0.7203(2) 0.61981(16) 0.0258(5) Uani 1 1 d . . .
H23B H 0.3942 0.6842 0.5839 0.031 Uiso 1 1 calc R . .
C1S C 0.1534(2) 1.08155(19) 0.54777(18) 0.0316(5) Uani 1 1 d . . .
C2S C 0.2324(2) 1.1209(2) 0.5288(2) 0.0374(6) Uani 1 1 d . . .
H2SA H 0.2377 1.1616 0.5746 0.045 Uiso 1 1 calc R . .
C3S C 0.3048(2) 1.1016(2) 0.4429(2) 0.0438(7) Uani 1 1 d . . .
H3SA H 0.3584 1.1297 0.4307 0.053 Uiso 1 1 calc R . .
C4S C 0.2991(2) 1.0423(2) 0.3757(2) 0.0408(6) Uani 1 1 d . . .
H4SA H 0.3484 1.0292 0.3173 0.049 Uiso 1 1 calc R . .
C5S C 0.2207(2) 1.0024(2) 0.39479(19) 0.0395(6) Uani 1 1 d . . .
H5SA H 0.2161 0.9613 0.3489 0.047 Uiso 1 1 calc R . .
C6S C 0.1490(2) 1.0209(2) 0.47928(18) 0.0350(6) Uani 1 1 d . . .
H6SA H 0.0959 0.9921 0.4910 0.042 Uiso 1 1 calc R . .
C7S C 0.0746(3) 1.1040(2) 0.6399(2) 0.0442(7) Uani 1 1 d . . .
H7SA H 0.0384 1.1824 0.6591 0.066 Uiso 1 1 calc R . .
H7SB H 0.1179 1.0628 0.6820 0.066 Uiso 1 1 calc R . .
H7SC H 0.0161 1.0816 0.6388 0.066 Uiso 1 1 calc R . .
C8S C 0.3368(2) 0.5941(2) 0.92380(18) 0.0303(5) Uani 1 1 d . . .
C9S C 0.3029(2) 0.6848(2) 0.87567(17) 0.0307(5) Uani 1 1 d . . .
H9SA H 0.3225 0.6748 0.8121 0.037 Uiso 1 1 calc R . .
C10S C 0.2412(2) 0.7892(2) 0.91863(19) 0.0336(6) Uani 1 1 d . . .
H10F H 0.2190 0.8502 0.8844 0.040 Uiso 1 1 calc R . .
C11S C 0.2113(2) 0.8056(2) 1.01124(19) 0.0376(6) Uani 1 1 d . . .
H11E H 0.1691 0.8775 1.0408 0.045 Uiso 1 1 calc R . .
C12S C 0.2436(2) 0.7164(2) 1.06012(19) 0.0380(6) Uani 1 1 d . . .
H12F H 0.2231 0.7270 1.1237 0.046 Uiso 1 1 calc R . .
C13S C 0.3058(2) 0.6112(2) 1.01712(18) 0.0331(5) Uani 1 1 d . . .
H13E H 0.3275 0.5504 1.0516 0.040 Uiso 1 1 calc R . .
C14S C 0.4058(2) 0.4803(2) 0.8764(2) 0.0449(7) Uani 1 1 d . . .
H14A H 0.4094 0.4834 0.8123 0.067 Uiso 1 1 calc R . .
H14B H 0.3700 0.4343 0.9016 0.067 Uiso 1 1 calc R . .
H14C H 0.4829 0.4492 0.8843 0.067 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Cl1 2.4104(6) . ?
Zr1 Cl2 2.4117(6) . ?
Zr1 C2A 2.438(2) . ?
Zr1 C2 2.475(2) . ?
Zr1 C3A 2.5031(19) . ?
Zr1 C1A 2.534(2) . ?
Zr1 C1 2.536(2) . ?
Zr1 C3 2.544(2) . ?
Zr1 C5 2.6134(19) . ?
Zr1 C5A 2.648(2) . ?
Zr1 C4 2.6714(19) . ?
Zr1 C4A 2.6851(19) . ?
Si1 C1M 1.856(3) . ?
Si1 C2A 1.865(2) . ?
Si1 C2M 1.875(3) . ?
Si1 C2 1.881(2) . ?
N1A C15A 1.388(3) . ?
N1A C12A 1.394(3) . ?
N1A C6A 1.426(3) . ?
N1 C15 1.390(3) . ?
N1 C12 1.398(3) . ?
N1 C6 1.428(3) . ?
C1 C5 1.410(3) . ?
C1 C2 1.444(3) . ?
C1 C10 1.505(3) . ?
C1A C5A 1.407(3) . ?
C1A C2A 1.443(3) . ?
C1A C10A 1.502(3) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C2 C3 1.455(3) . ?
C2A C3A 1.447(3) . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C3 C9 1.421(3) . ?
C3 C4 1.442(3) . ?
C3A C9A 1.432(3) . ?
C3A C4A 1.436(3) . ?
C4 C5 1.415(3) . ?
C4 C6 1.426(3) . ?
C4A C5A 1.416(3) . ?
C4A C6A 1.427(3) . ?
C5A H5AA 1.0000 . ?
C5 H5A 1.0000 . ?
C6 C7 1.372(3) . ?
C6A C7A 1.372(3) . ?
C7A C8A 1.423(3) . ?
C7A C11A 1.508(3) . ?
C7 C8 1.427(3) . ?
C7 C11 1.506(3) . ?
C8 C9 1.364(3) . ?
C8 H8A 0.9500 . ?
C8A C9A 1.355(3) . ?
C8A H8AA 0.9500 . ?
C9 H9A 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10G 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11G 0.9800 . ?
C12 C20 1.392(3) . ?
C12 C13 1.413(3) . ?
C12A C20A 1.388(3) . ?
C12A C13A 1.405(3) . ?
C13 C23 1.399(3) . ?
C13 C14 1.445(3) . ?
C13A C23A 1.405(3) . ?
C13A C14A 1.446(3) . ?
C14 C19 1.401(3) . ?
C14 C15 1.416(3) . ?
C14A C19A 1.397(3) . ?
C14A C15A 1.417(3) . ?
C15 C16 1.390(3) . ?
C15A C16A 1.395(3) . ?
C16 C17 1.377(3) . ?
C16 H16A 0.9500 . ?
C16A C17A 1.386(3) . ?
C16A H16B 0.9500 . ?
C17 C18 1.402(3) . ?
C17 H17A 0.9500 . ?
C17A C18A 1.407(4) . ?
C17A H17B 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18A 0.9500 . ?
C18A C19A 1.382(3) . ?
C18A H18B 0.9500 . ?
C19 H19A 0.9500 . ?
C19A H19B 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9500 . ?
C20A C21A 1.389(3) . ?
C20A H20B 0.9500 . ?
C21 C22 1.397(4) . ?
C21 H21A 0.9500 . ?
C21A C22A 1.396(3) . ?
C21A H21B 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22A 0.9500 . ?
C22A C23A 1.387(3) . ?
C22A H22B 0.9500 . ?
C23 H23A 0.9500 . ?
C23A H23B 0.9500 . ?
C1S C2S 1.378(4) . ?
C1S C6S 1.394(4) . ?
C1S C7S 1.502(4) . ?
C2S C3S 1.396(4) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.374(4) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.377(4) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.377(4) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.387(4) . ?
C8S C13S 1.395(4) . ?
C8S C14S 1.507(4) . ?
C9S C10S 1.379(4) . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.384(4) . ?
C10S H10F 0.9500 . ?
C11S C12S 1.377(4) . ?
C11S H11E 0.9500 . ?
C12S C13S 1.388(4) . ?
C12S H12F 0.9500 . ?
C13S H13E 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 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
Cl1 Zr1 Cl2 99.88(2) . . ?
Cl1 Zr1 C2A 120.58(5) . . ?
Cl2 Zr1 C2A 122.90(5) . . ?
Cl1 Zr1 C2 120.66(5) . . ?
Cl2 Zr1 C2 124.23(5) . . ?
C2A Zr1 C2 68.66(6) . . ?
Cl1 Zr1 C3A 132.84(5) . . ?
Cl2 Zr1 C3A 89.02(5) . . ?
C2A Zr1 C3A 34.03(7) . . ?
C2 Zr1 C3A 89.28(7) . . ?
Cl1 Zr1 C1A 87.54(5) . . ?
Cl2 Zr1 C1A 131.04(5) . . ?
C2A Zr1 C1A 33.66(7) . . ?
C2 Zr1 C1A 90.09(7) . . ?
C3A Zr1 C1A 54.36(7) . . ?
Cl1 Zr1 C1 132.60(5) . . ?
Cl2 Zr1 C1 91.03(5) . . ?
C2A Zr1 C1 89.14(7) . . ?
C2 Zr1 C1 33.46(7) . . ?
C3A Zr1 C1 92.94(7) . . ?
C1A Zr1 C1 118.85(6) . . ?
Cl1 Zr1 C3 87.56(5) . . ?
Cl2 Zr1 C3 133.37(5) . . ?
C2A Zr1 C3 89.80(7) . . ?
C2 Zr1 C3 33.66(7) . . ?
C3A Zr1 C3 118.96(7) . . ?
C1A Zr1 C3 94.97(7) . . ?
C1 Zr1 C3 53.98(7) . . ?
Cl1 Zr1 C5 104.76(5) . . ?
Cl2 Zr1 C5 80.74(5) . . ?
C2A Zr1 C5 119.94(7) . . ?
C2 Zr1 C5 54.48(7) . . ?
C3A Zr1 C5 122.39(7) . . ?
C1A Zr1 C5 144.10(7) . . ?
C1 Zr1 C5 31.75(6) . . ?
C3 Zr1 C5 53.07(6) . . ?
Cl1 Zr1 C5A 79.98(5) . . ?
Cl2 Zr1 C5A 102.01(5) . . ?
C2A Zr1 C5A 54.22(7) . . ?
C2 Zr1 C5A 120.24(7) . . ?
C3A Zr1 C5A 52.92(7) . . ?
C1A Zr1 C5A 31.40(7) . . ?
C1 Zr1 C5A 142.50(7) . . ?
C3 Zr1 C5A 124.59(7) . . ?
C5 Zr1 C5A 174.15(6) . . ?
Cl1 Zr1 C4 80.35(5) . . ?
Cl2 Zr1 C4 103.62(5) . . ?
C2A Zr1 C4 120.38(7) . . ?
C2 Zr1 C4 54.23(6) . . ?
C3A Zr1 C4 142.40(7) . . ?
C1A Zr1 C4 125.31(7) . . ?
C1 Zr1 C4 52.27(6) . . ?
C3 Zr1 C4 31.99(6) . . ?
C5 Zr1 C4 31.04(6) . . ?
C5A Zr1 C4 149.92(6) . . ?
Cl1 Zr1 C4A 104.25(5) . . ?
Cl2 Zr1 C4A 79.44(5) . . ?
C2A Zr1 C4A 54.15(7) . . ?
C2 Zr1 C4A 119.86(6) . . ?
C3A Zr1 C4A 31.88(6) . . ?
C1A Zr1 C4A 52.05(7) . . ?
C1 Zr1 C4A 123.11(7) . . ?
C3 Zr1 C4A 143.34(7) . . ?
C5 Zr1 C4A 147.16(6) . . ?
C5A Zr1 C4A 30.77(6) . . ?
C4 Zr1 C4A 174.09(6) . . ?
C1M Si1 C2A 111.87(11) . . ?
C1M Si1 C2M 104.77(12) . . ?
C2A Si1 C2M 113.33(11) . . ?
C1M Si1 C2 115.43(10) . . ?
C2A Si1 C2 95.43(9) . . ?
C2M Si1 C2 116.23(11) . . ?
C15A N1A C12A 108.40(18) . . ?
C15A N1A C6A 128.88(18) . . ?
C12A N1A C6A 121.91(18) . . ?
C15 N1 C12 108.47(18) . . ?
C15 N1 C6 127.69(18) . . ?
C12 N1 C6 123.81(19) . . ?
C5 C1 C2 109.60(18) . . ?
C5 C1 C10 122.34(19) . . ?
C2 C1 C10 127.86(19) . . ?
C5 C1 Zr1 77.15(12) . . ?
C2 C1 Zr1 70.96(11) . . ?
C10 C1 Zr1 122.54(14) . . ?
C5A C1A C2A 109.40(19) . . ?
C5A C1A C10A 122.6(2) . . ?
C2A C1A C10A 128.0(2) . . ?
C5A C1A Zr1 78.78(12) . . ?
C2A C1A Zr1 69.51(11) . . ?
C10A C1A Zr1 118.99(14) . . ?
Si1 C1M H1MA 109.5 . . ?
Si1 C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
Si1 C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1 C2 C3 105.38(17) . . ?
C1 C2 Si1 125.75(16) . . ?
C3 C2 Si1 125.10(16) . . ?
C1 C2 Zr1 75.58(12) . . ?
C3 C2 Zr1 75.76(12) . . ?
Si1 C2 Zr1 97.09(8) . . ?
C1A C2A C3A 105.55(18) . . ?
C1A C2A Si1 126.07(16) . . ?
C3A C2A Si1 125.62(16) . . ?
C1A C2A Zr1 76.82(12) . . ?
C3A C2A Zr1 75.44(12) . . ?
Si1 C2A Zr1 98.80(8) . . ?
Si1 C2M H2MA 109.5 . . ?
Si1 C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
Si1 C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C9 C3 C4 118.08(19) . . ?
C9 C3 C2 133.3(2) . . ?
C4 C3 C2 108.57(18) . . ?
C9 C3 Zr1 119.91(14) . . ?
C4 C3 Zr1 78.87(12) . . ?
C2 C3 Zr1 70.58(11) . . ?
C9A C3A C4A 117.65(19) . . ?
C9A C3A C2A 133.7(2) . . ?
C4A C3A C2A 108.68(18) . . ?
C9A C3A Zr1 115.63(13) . . ?
C4A C3A Zr1 81.06(12) . . ?
C2A C3A Zr1 70.54(11) . . ?
C5 C4 C6 132.00(19) . . ?
C5 C4 C3 107.52(18) . . ?
C6 C4 C3 120.36(19) . . ?
C5 C4 Zr1 72.22(11) . . ?
C6 C4 Zr1 126.66(14) . . ?
C3 C4 Zr1 69.14(11) . . ?
C5A C4A C6A 132.0(2) . . ?
C5A C4A C3A 107.47(18) . . ?
C6A C4A C3A 120.41(19) . . ?
C5A C4A Zr1 73.18(11) . . ?
C6A C4A Zr1 127.62(14) . . ?
C3A C4A Zr1 67.06(11) . . ?
C1A C5A C4A 108.75(19) . . ?
C1A C5A Zr1 69.83(11) . . ?
C4A C5A Zr1 76.04(12) . . ?
C1A C5A H5AA 125.5 . . ?
C4A C5A H5AA 125.5 . . ?
Zr1 C5A H5AA 125.5 . . ?
C1 C5 C4 108.77(18) . . ?
C1 C5 Zr1 71.10(11) . . ?
C4 C5 Zr1 76.74(11) . . ?
C1 C5 H5A 125.3 . . ?
C4 C5 H5A 125.3 . . ?
Zr1 C5 H5A 125.3 . . ?
C7 C6 C4 120.07(19) . . ?
C7 C6 N1 120.37(19) . . ?
C4 C6 N1 119.30(18) . . ?
C7A C6A N1A 120.92(19) . . ?
C7A C6A C4A 119.9(2) . . ?
N1A C6A C4A 118.47(19) . . ?
C6A C7A C8A 118.9(2) . . ?
C6A C7A C11A 121.8(2) . . ?
C8A C7A C11A 119.3(2) . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 C11 122.1(2) . . ?
C8 C7 C11 119.2(2) . . ?
C9 C8 C7 123.1(2) . . ?
C9 C8 H8A 118.4 . . ?
C7 C8 H8A 118.4 . . ?
C9A C8A C7A 123.1(2) . . ?
C9A C8A H8AA 118.5 . . ?
C7A C8A H8AA 118.5 . . ?
C8 C9 C3 119.5(2) . . ?
C8 C9 H9A 120.3 . . ?
C3 C9 H9A 120.3 . . ?
C8A C9A C3A 119.6(2) . . ?
C8A C9A H9AA 120.2 . . ?
C3A C9A H9AA 120.2 . . ?
C1A C10A H10A 109.5 . . ?
C1A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C1A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C1 C10 H10D 109.5 . . ?
C1 C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C1 C10 H10G 109.5 . . ?
H10D C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
C7A C11A H11A 109.5 . . ?
C7A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C7A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C7 C11 H11D 109.5 . . ?
C7 C11 H11F 109.5 . . ?
H11D C11 H11F 109.5 . . ?
C7 C11 H11G 109.5 . . ?
H11D C11 H11G 109.5 . . ?
H11F C11 H11G 109.5 . . ?
C20 C12 N1 128.7(2) . . ?
C20 C12 C13 122.2(2) . . ?
N1 C12 C13 109.0(2) . . ?
C20A C12A N1A 128.5(2) . . ?
C20A C12A C13A 122.4(2) . . ?
N1A C12A C13A 109.11(19) . . ?
C23 C13 C12 119.0(2) . . ?
C23 C13 C14 134.2(2) . . ?
C12 C13 C14 106.72(19) . . ?
C12A C13A C23A 119.1(2) . . ?
C12A C13A C14A 106.97(18) . . ?
C23A C13A C14A 133.9(2) . . ?
C19 C14 C15 119.0(2) . . ?
C19 C14 C13 134.1(2) . . ?
C15 C14 C13 106.8(2) . . ?
C19A C14A C15A 119.6(2) . . ?
C19A C14A C13A 134.0(2) . . ?
C15A C14A C13A 106.40(19) . . ?
N1 C15 C16 129.4(2) . . ?
N1 C15 C14 109.0(2) . . ?
C16 C15 C14 121.6(2) . . ?
N1A C15A C16A 129.1(2) . . ?
N1A C15A C14A 109.06(19) . . ?
C16A C15A C14A 121.8(2) . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 H16A 121.1 . . ?
C15 C16 H16A 121.1 . . ?
C17A C16A C15A 117.2(2) . . ?
C17A C16A H16B 121.4 . . ?
C15A C16A H16B 121.4 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C16A C17A C18A 121.7(2) . . ?
C16A C17A H17B 119.1 . . ?
C18A C17A H17B 119.1 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C19A C18A C17A 120.8(2) . . ?
C19A C18A H18B 119.6 . . ?
C17A C18A H18B 119.6 . . ?
C18 C19 C14 119.2(2) . . ?
C18 C19 H19A 120.4 . . ?
C14 C19 H19A 120.4 . . ?
C18A C19A C14A 118.9(2) . . ?
C18A C19A H19B 120.6 . . ?
C14A C19A H19B 120.6 . . ?
C21 C20 C12 117.0(2) . . ?
C21 C20 H20A 121.5 . . ?
C12 C20 H20A 121.5 . . ?
C12A C20A C21A 117.5(2) . . ?
C12A C20A H20B 121.2 . . ?
C21A C20A H20B 121.2 . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C20A C21A C22A 121.1(2) . . ?
C20A C21A H21B 119.4 . . ?
C22A C21A H21B 119.4 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C23A C22A C21A 121.3(2) . . ?
C23A C22A H22B 119.4 . . ?
C21A C22A H22B 119.4 . . ?
C22 C23 C13 119.1(2) . . ?
C22 C23 H23A 120.4 . . ?
C13 C23 H23A 120.4 . . ?
C22A C23A C13A 118.6(2) . . ?
C22A C23A H23B 120.7 . . ?
C13A C23A H23B 120.7 . . ?
C2S C1S C6S 118.2(2) . . ?
C2S C1S C7S 120.5(3) . . ?
C6S C1S C7S 121.4(3) . . ?
C1S C2S C3S 120.7(3) . . ?
C1S C2S H2SA 119.6 . . ?
C3S C2S H2SA 119.6 . . ?
C4S C3S C2S 120.6(3) . . ?
C4S C3S H3SA 119.7 . . ?
C2S C3S H3SA 119.7 . . ?
C3S C4S C5S 118.7(3) . . ?
C3S C4S H4SA 120.6 . . ?
C5S C4S H4SA 120.6 . . ?
C4S C5S C6S 121.1(3) . . ?
C4S C5S H5SA 119.4 . . ?
C6S C5S H5SA 119.4 . . ?
C5S C6S C1S 120.6(3) . . ?
C5S C6S H6SA 119.7 . . ?
C1S C6S H6SA 119.7 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 118.1(2) . . ?
C9S C8S C14S 120.8(3) . . ?
C13S C8S C14S 121.1(2) . . ?
C10S C9S C8S 121.1(2) . . ?
C10S C9S H9SA 119.5 . . ?
C8S C9S H9SA 119.5 . . ?
C9S C10S C11S 120.4(2) . . ?
C9S C10S H10F 119.8 . . ?
C11S C10S H10F 119.8 . . ?
C12S C11S C10S 119.3(3) . . ?
C12S C11S H11E 120.4 . . ?
C10S C11S H11E 120.4 . . ?
C11S C12S C13S 120.5(3) . . ?
C11S C12S H12F 119.8 . . ?
C13S C12S H12F 119.8 . . ?
C12S C13S C8S 120.6(2) . . ?
C12S C13S H13E 119.7 . . ?
C8S C13S H13E 119.7 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.074


_vrf_REFLT01_t                   
; 
PROBLEM: The number of symmetry-independent reflections cannot
         exceed the total number of reflections measured
         Number of symmetry-independent reflections =  13150
         Total number of reflections                =  13139
RESPONSE: All crystals were obtained as twins. Collected dataset 
was indexed using cell_now software and then intensities of collected 
reflections were described as superposition of two crystal components 
with rotation angle equal to 179.9 degrees about  reciprocal axis  
1.000 -0.474  0.024  and real axis  1.000  0.083  0.046. 
The frames were integrated separately for each component and then 
reflections of two components were separately included in refinement 
via HKLF 5 format (BASF is 0.476). All equivalent reflections were 
merged using the TWINABS program.
;

_vrf_PLAT934_t                   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: All crystals were obtained as twins. Collected dataset 
was indexed using cell_now software and then intensities of collected 
reflections were described as superposition of two crystal components 
with rotation angle equal to 179.9 degrees about  reciprocal axis  
1.000 -0.474  0.024  and real axis  1.000  0.083  0.046. 
The frames were integrated separately for each component and then 
reflections of two components were separately included in refinement 
via HKLF 5 format (BASF is 0.476). All equivalent reflections were 
merged using the TWINABS program.
;
####################################################################### 
# 
# 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_pk1476
_database_code_depnum_ccdc_archive 'CCDC 2046386'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H58 N2 Si Zr, 2(C7 H8)'
_chemical_formula_sum            'C74 H74 N2 Si Zr'
_chemical_formula_weight         1110.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.9734(6)
_cell_length_b                   37.0630(19)
_cell_length_c                   12.9008(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.4286(13)
_cell_angle_gamma                90
_cell_volume                     5723.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3785
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79037
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17505
_reflns_number_gt                12041
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0584P)²+4.5479P] 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         17505
_refine_ls_number_parameters     686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Zr1 Zr 0.40957(2) 0.11626(2) 0.98097(2) 0.01367(6) Uani 1 1 d . . . . .
Si1 Si 0.34462(6) 0.03947(2) 1.09150(6) 0.01818(14) Uani 1 1 d . . . . .
N1 N 0.73843(17) 0.11584(5) 0.81613(15) 0.0160(4) Uani 1 1 d . . . . .
N1A N 0.14323(18) 0.20232(5) 1.00715(15) 0.0174(4) Uani 1 1 d . . . . .
C1 C 0.7014(2) 0.10025(6) 0.91002(18) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.7684(2) 0.10054(7) 0.99782(19) 0.0180(5) Uani 1 1 d . . . . .
H2A H 0.840202 0.111426 0.995960 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7319(2) 0.08473(7) 1.0918(2) 0.0199(5) Uani 1 1 d . . . . .
H3A H 0.779433 0.085730 1.151734 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6302(2) 0.06816(7) 1.09806(19) 0.0186(5) Uani 1 1 d . . . . .
H4A H 0.607895 0.057725 1.161534 0.022 Uiso 1 1 calc R U . . .
C5 C 0.5582(2) 0.06667(6) 1.00885(18) 0.0153(4) Uani 1 1 d . . . . .
C6 C 0.4501(2) 0.05023(6) 0.98947(19) 0.0167(5) Uani 1 1 d . . . . .
C7 C 0.4225(2) 0.05740(6) 0.88200(19) 0.0178(5) Uani 1 1 d . . . . .
C8 C 0.5065(2) 0.07917(6) 0.83821(19) 0.0171(5) Uani 1 1 d . . . . .
H8A H 0.510376 0.086083 0.763468 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5933(2) 0.08410(6) 0.91434(18) 0.0148(4) Uani 1 1 d . . . . .
C10 C 0.3255(2) 0.04337(7) 0.8186(2) 0.0248(6) Uani 1 1 d . . . . .
H10A H 0.352062 0.034121 0.752431 0.037 Uiso 1 1 calc R U . . .
H10B H 0.271919 0.062921 0.805467 0.037 Uiso 1 1 calc R U . . .
H10C H 0.289085 0.023874 0.856365 0.037 Uiso 1 1 calc R U . . .
C11 C 0.78464(19) 0.15069(6) 0.80672(18) 0.0145(4) Uani 1 1 d . . . . .
C12 C 0.79539(19) 0.17813(6) 0.88056(19) 0.0160(5) Uani 1 1 d . . . . .
H12A H 0.774227 0.174607 0.950320 0.019 Uiso 1 1 calc R U . . .
C13 C 0.83845(19) 0.21077(6) 0.84714(18) 0.0156(4) Uani 1 1 d . . . . .
C14 C 0.8574(2) 0.24477(7) 0.9100(2) 0.0207(5) Uani 1 1 d . . . . .
H14A H 0.924868 0.242574 0.955496 0.025 Uiso 1 1 calc R U . . .
H14B H 0.792232 0.250116 0.953184 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8729(2) 0.27427(7) 0.8269(2) 0.0227(5) Uani 1 1 d . . . . .
H15A H 0.801716 0.287146 0.812806 0.027 Uiso 1 1 calc R U . . .
H15B H 0.929936 0.292000 0.850468 0.027 Uiso 1 1 calc R U . . .
C16 C 0.9112(2) 0.25452(7) 0.7288(2) 0.0205(5) Uani 1 1 d . . . . .
H16A H 0.876820 0.265326 0.665464 0.025 Uiso 1 1 calc R U . . .
H16B H 0.993525 0.255297 0.723519 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8706(2) 0.21621(7) 0.74427(19) 0.0173(5) Uani 1 1 d . . . . .
C18 C 0.8610(2) 0.18890(7) 0.67194(19) 0.0174(5) Uani 1 1 d . . . . .
H18A H 0.884015 0.192484 0.602769 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8163(2) 0.15574(7) 0.70288(18) 0.0161(5) Uani 1 1 d . . . . .
C20 C 0.7889(2) 0.12300(6) 0.64706(19) 0.0178(5) Uani 1 1 d . . . . .
C21 C 0.7989(2) 0.11304(7) 0.5433(2) 0.0227(5) Uani 1 1 d . . . . .
H21A H 0.832165 0.128874 0.495055 0.027 Uiso 1 1 calc R U . . .
C22 C 0.7594(2) 0.07962(8) 0.5125(2) 0.0260(6) Uani 1 1 d . . . . .
C23 C 0.7533(4) 0.06335(9) 0.4044(2) 0.0449(9) Uani 1 1 d . . . . .
H23A H 0.693651 0.074983 0.361658 0.054 Uiso 0.56(3) 1 calc R U P A 1
H23B H 0.825326 0.066115 0.369312 0.054 Uiso 0.56(3) 1 calc R U P A 1
H23E H 0.828240 0.056191 0.381174 0.054 Uiso 0.44(3) 1 calc R U P A 2
H23F H 0.719734 0.080498 0.353715 0.054 Uiso 0.44(3) 1 calc R U P A 2
C24 C 0.7274(17) 0.0244(4) 0.4222(12) 0.045(3) Uani 0.56(3) 1 d . . P A 1
H24A H 0.796475 0.009795 0.419755 0.054 Uiso 0.56(3) 1 calc R U P A 1
H24B H 0.674262 0.015477 0.367987 0.054 Uiso 0.56(3) 1 calc R U P A 1
C24' C 0.679(2) 0.0306(6) 0.4184(15) 0.052(5) Uani 0.44(3) 1 d . . P A 2
H24E H 0.602343 0.035828 0.391107 0.063 Uiso 0.44(3) 1 calc R U P A 2
H24F H 0.708426 0.009828 0.379332 0.063 Uiso 0.44(3) 1 calc R U P A 2
C25 C 0.6746(3) 0.02137(9) 0.5314(2) 0.0387(8) Uani 1 1 d . . . . .
H25A H 0.592087 0.020464 0.525700 0.046 Uiso 0.56(3) 1 calc R U P A 1
H25B H 0.702102 -0.000343 0.568746 0.046 Uiso 0.56(3) 1 calc R U P A 1
H25E H 0.724860 0.000887 0.548563 0.046 Uiso 0.44(3) 1 calc R U P A 2
H25F H 0.597736 0.015100 0.551313 0.046 Uiso 0.44(3) 1 calc R U P A 2
C26 C 0.7140(3) 0.05554(7) 0.5851(2) 0.0263(6) Uani 1 1 d . . . . .
C27 C 0.7065(2) 0.06441(7) 0.6894(2) 0.0204(5) Uani 1 1 d . . . . .
H27A H 0.679028 0.047694 0.738393 0.025 Uiso 1 1 calc R U . . .
C28 C 0.7412(2) 0.09904(7) 0.71906(19) 0.0175(5) Uani 1 1 d . . . . .
C29 C 0.4098(2) 0.02315(7) 1.2153(2) 0.0264(6) Uani 1 1 d . . . . .
H29A H 0.351777 0.019545 1.266546 0.040 Uiso 1 1 calc R U . . .
H29B H 0.463776 0.041066 1.241441 0.040 Uiso 1 1 calc R U . . .
H29C H 0.448296 0.000251 1.203237 0.040 Uiso 1 1 calc R U . . .
C30 C 0.2389(2) 0.00452(7) 1.0538(2) 0.0275(6) Uani 1 1 d . . . . .
H30A H 0.186006 0.001515 1.109933 0.041 Uiso 1 1 calc R U . . .
H30B H 0.276744 -0.018465 1.041283 0.041 Uiso 1 1 calc R U . . .
H30C H 0.198578 0.012150 0.990564 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5366(2) 0.15557(7) 1.0446(2) 0.0215(5) Uani 1 1 d . . . . .
H31A H 0.499114 0.177985 1.064150 0.032 Uiso 1 1 calc R U . . .
H31B H 0.591655 0.160756 0.991685 0.032 Uiso 1 1 calc R U . . .
H31C H 0.574436 0.145128 1.105817 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3552(2) 0.14652(7) 0.8383(2) 0.0219(5) Uani 1 1 d . . . . .
H32A H 0.333286 0.171073 0.857314 0.033 Uiso 1 1 calc R U . . .
H32B H 0.291483 0.134160 0.804989 0.033 Uiso 1 1 calc R U . . .
H32C H 0.417092 0.147585 0.790054 0.033 Uiso 1 1 calc R U . . .
C1A C 0.1439(2) 0.16493(6) 0.98189(19) 0.0165(5) Uani 1 1 d . . . . .
C2A C 0.0742(2) 0.15072(7) 0.9067(2) 0.0213(5) Uani 1 1 d . . . . .
H2AA H 0.029282 0.166211 0.864312 0.026 Uiso 1 1 calc R U . . .
C3A C 0.0692(2) 0.11269(7) 0.8921(2) 0.0232(5) Uani 1 1 d . . . . .
H3AA H 0.020327 0.103239 0.839703 0.028 Uiso 1 1 calc R U . . .
C4A C 0.1324(2) 0.08924(7) 0.9510(2) 0.0217(5) Uani 1 1 d . . . . .
H4AA H 0.125751 0.063960 0.940426 0.026 Uiso 1 1 calc R U . . .
C5A C 0.2081(2) 0.10304(6) 1.02826(19) 0.0167(5) Uani 1 1 d . . . . .
C6A C 0.2835(2) 0.08595(6) 1.10341(19) 0.0174(5) Uani 1 1 d . . . . .
C7A C 0.3321(2) 0.11523(7) 1.16261(18) 0.0175(5) Uani 1 1 d . . . . .
C8A C 0.2939(2) 0.14840(7) 1.12257(19) 0.0168(5) Uani 1 1 d . . . . .
H8AA H 0.310938 0.172641 1.153104 0.020 Uiso 1 1 calc R U . . .
C9A C 0.2147(2) 0.14148(6) 1.04149(18) 0.0162(5) Uani 1 1 d . . . . .
C10A C 0.4108(2) 0.11294(7) 1.2560(2) 0.0243(5) Uani 1 1 d . . . . .
H10D H 0.375637 0.098954 1.310789 0.036 Uiso 1 1 calc R U . . .
H10E H 0.427519 0.137310 1.281514 0.036 Uiso 1 1 calc R U . . .
H10F H 0.480273 0.101086 1.236233 0.036 Uiso 1 1 calc R U . . .
C11A C 0.1156(2) 0.21513(6) 1.10579(18) 0.0157(4) Uani 1 1 d . . . . .
C12A C 0.0858(2) 0.19546(7) 1.19295(19) 0.0182(5) Uani 1 1 d . . . . .
H12B H 0.082005 0.169855 1.191934 0.022 Uiso 1 1 calc R U . . .
C13A C 0.0619(2) 0.21504(7) 1.28105(19) 0.0170(5) Uani 1 1 d . . . . .
C14A C 0.0332(2) 0.20072(7) 1.3867(2) 0.0232(5) Uani 1 1 d . . . . .
H14C H 0.099913 0.190244 1.422170 0.028 Uiso 1 1 calc R U . . .
H14D H -0.025677 0.182027 1.380996 0.028 Uiso 1 1 calc R U . . .
C15A C -0.0088(3) 0.23406(8) 1.4453(2) 0.0283(6) Uani 1 1 d . . . . .
H15C H -0.091488 0.234690 1.444316 0.034 Uiso 1 1 calc R U . . .
H15D H 0.018616 0.233669 1.518358 0.034 Uiso 1 1 calc R U . . .
C16A C 0.0379(2) 0.26696(7) 1.38831(19) 0.0218(5) Uani 1 1 d . . . . .
H16C H -0.018302 0.286499 1.383379 0.026 Uiso 1 1 calc R U . . .
H16D H 0.105829 0.276295 1.424556 0.026 Uiso 1 1 calc R U . . .
C17A C 0.0651(2) 0.25298(7) 1.28235(18) 0.0167(5) Uani 1 1 d . . . . .
C18A C 0.0942(2) 0.27233(7) 1.19545(19) 0.0168(5) Uani 1 1 d . . . . .
H18B H 0.096366 0.297949 1.196479 0.020 Uiso 1 1 calc R U . . .
C19A C 0.12034(19) 0.25305(6) 1.10580(18) 0.0156(4) Uani 1 1 d . . . . .
C20A C 0.1521(2) 0.26396(7) 1.00259(19) 0.0168(5) Uani 1 1 d . . . . .
C21A C 0.1711(2) 0.29767(7) 0.95719(19) 0.0189(5) Uani 1 1 d . . . . .
H21B H 0.163227 0.319280 0.995924 0.023 Uiso 1 1 calc R U . . .
C22A C 0.2016(2) 0.29868(7) 0.85429(19) 0.0199(5) Uani 1 1 d . . . . .
C23A C 0.2234(2) 0.33125(8) 0.7871(2) 0.0262(6) Uani 1 1 d . . . . .
H23C H 0.271251 0.349053 0.824391 0.031 Uiso 1 1 calc R U . . .
H23D H 0.152674 0.343065 0.764867 0.031 Uiso 1 1 calc R U . . .
C24A C 0.2836(2) 0.31525(8) 0.6942(2) 0.0280(6) Uani 1 1 d . . . . .
H24C H 0.365638 0.316952 0.704901 0.034 Uiso 1 1 calc R U . . .
H24D H 0.262234 0.328289 0.629791 0.034 Uiso 1 1 calc R U . . .
C25A C 0.2468(3) 0.27550(8) 0.6873(2) 0.0294(6) Uani 1 1 d . . . . .
H25C H 0.182795 0.272530 0.638015 0.035 Uiso 1 1 calc R U . . .
H25D H 0.308971 0.259884 0.665343 0.035 Uiso 1 1 calc R U . . .
C26A C 0.2136(2) 0.26676(7) 0.79696(19) 0.0209(5) Uani 1 1 d . . . . .
C27A C 0.1948(2) 0.23280(7) 0.83954(19) 0.0211(5) Uani 1 1 d . . . . .
H27B H 0.202126 0.211326 0.800082 0.025 Uiso 1 1 calc R U . . .
C28A C 0.1645(2) 0.23206(7) 0.94350(19) 0.0172(5) Uani 1 1 d . . . . .
C1S C 0.2342(3) 0.12536(13) 0.5733(3) 0.0548(11) Uani 1 1 d . . . . .
C2S C 0.2886(4) 0.09265(13) 0.5684(3) 0.0580(11) Uani 1 1 d . . . . .
H2SA H 0.246995 0.071075 0.576912 0.070 Uiso 1 1 calc R U . . .
C3S C 0.4030(4) 0.09030(14) 0.5514(3) 0.0613(12) Uani 1 1 d . . . . .
H3SA H 0.438359 0.067409 0.547767 0.074 Uiso 1 1 calc R U . . .
C4S C 0.4645(3) 0.12158(13) 0.5397(3) 0.0541(11) Uani 1 1 d . . . . .
H4SA H 0.542664 0.120489 0.529191 0.065 Uiso 1 1 calc R U . . .
C5S C 0.4107(3) 0.15413(13) 0.5437(3) 0.0530(10) Uani 1 1 d . . . . .
H5SA H 0.452026 0.175716 0.534498 0.064 Uiso 1 1 calc R U . . .
C6S C 0.2971(3) 0.15619(12) 0.5609(3) 0.0512(10) Uani 1 1 d . . . . .
H6SA H 0.262014 0.179145 0.564245 0.061 Uiso 1 1 calc R U . . .
C7S C 0.1114(4) 0.12764(16) 0.5964(4) 0.0764(15) Uani 1 1 d . . . . .
H7SA H 0.098510 0.148072 0.642776 0.115 Uiso 1 1 calc R U . . .
H7SB H 0.087800 0.105259 0.629847 0.115 Uiso 1 1 calc R U . . .
H7SC H 0.068337 0.131051 0.531564 0.115 Uiso 1 1 calc R U . . .
C1T C 0.9595(4) -0.05825(12) 0.7129(4) 0.061(2) Uiso 0.618(7) 1 d G . P B 1
C2T C 1.0032(5) -0.04401(14) 0.8039(3) 0.056(2) Uiso 0.618(7) 1 d G . P B 1
H2TA H 1.017061 -0.059676 0.861090 0.067 Uiso 0.618(7) 1 calc R U P B 1
C3T C 1.0274(5) -0.00793(15) 0.8149(4) 0.077(3) Uiso 0.618(7) 1 d G . P B 1
H3TA H 1.056708 0.000940 0.879044 0.092 Uiso 0.618(7) 1 calc R U P B 1
C4T C 1.0091(5) 0.01540(12) 0.7331(5) 0.083(3) Uiso 0.618(7) 1 d G . P B 1
H4TA H 1.025730 0.040362 0.740078 0.099 Uiso 0.618(7) 1 calc R U P B 1
C5T C 0.9666(6) 0.00187(14) 0.6413(4) 0.097(3) Uiso 0.618(7) 1 d G . P B 1
H5TA H 0.954937 0.017420 0.583502 0.116 Uiso 0.618(7) 1 calc R U P B 1
C6T C 0.9407(5) -0.03425(15) 0.6330(3) 0.079(3) Uiso 0.618(7) 1 d G . P B 1
H6TA H 0.908699 -0.042916 0.569607 0.095 Uiso 0.618(7) 1 calc R U P B 1
C7T C 0.9349(7) -0.09793(13) 0.7019(6) 0.138(5) Uiso 0.618(7) 1 d G . P B 1
H7TA H 0.978347 -0.107918 0.645221 0.207 Uiso 0.618(7) 1 calc R U P B 1
H7TB H 0.855039 -0.101362 0.686462 0.207 Uiso 0.618(7) 1 calc R U P B 1
H7TC H 0.955310 -0.110330 0.766685 0.207 Uiso 0.618(7) 1 calc R U P B 1
C1R C 0.9814(7) -0.0110(2) 0.7257(6) 0.061(3) Uiso 0.382(7) 1 d G . P B 2
C2R C 1.0142(7) -0.0349(2) 0.8022(5) 0.064(4) Uiso 0.382(7) 1 d G . P B 2
H2RA H 1.055520 -0.026187 0.860786 0.077 Uiso 0.382(7) 1 calc R U P B 2
C3R C 0.9892(9) -0.0711(2) 0.7968(7) 0.069(4) Uiso 0.382(7) 1 d G . P B 2
H3RA H 1.013819 -0.086849 0.850738 0.083 Uiso 0.382(7) 1 calc R U P B 2
C4R C 0.9285(9) -0.0846(2) 0.7133(8) 0.126(8) Uiso 0.382(7) 1 d G . P B 2
H4RA H 0.910807 -0.109527 0.709065 0.151 Uiso 0.382(7) 1 calc R U P B 2
C5R C 0.8940(9) -0.0612(3) 0.6364(7) 0.099(6) Uiso 0.382(7) 1 d G . P B 2
H5RA H 0.850627 -0.069828 0.578969 0.119 Uiso 0.382(7) 1 calc R U P B 2
C6R C 0.9222(8) -0.0252(2) 0.6426(6) 0.062(4) Uiso 0.382(7) 1 d G . P B 2
H6RA H 0.899940 -0.009670 0.587294 0.074 Uiso 0.382(7) 1 calc R U P B 2
C7R C 1.0083(13) 0.0287(2) 0.7336(11) 0.238(17) Uiso 0.382(7) 1 d G . P B 2
H7RA H 1.020701 0.038392 0.664214 0.357 Uiso 0.382(7) 1 calc R U P B 2
H7RB H 1.075898 0.031985 0.776965 0.357 Uiso 0.382(7) 1 calc R U P B 2
H7RC H 0.945780 0.041394 0.764861 0.357 Uiso 0.382(7) 1 calc R U P B 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
Zr1 C32 2.238(3) . ?
Zr1 C31 2.247(3) . ?
Zr1 C6A 2.481(2) . ?
Zr1 C6 2.497(2) . ?
Zr1 C7 2.534(2) . ?
Zr1 C7A 2.542(2) . ?
Zr1 C5A 2.551(2) . ?
Zr1 C5 2.577(2) . ?
Zr1 C8 2.595(2) . ?
Zr1 C8A 2.608(2) . ?
Zr1 C9A 2.649(2) . ?
Zr1 C9 2.663(2) . ?
Si1 C29 1.862(3) . ?
Si1 C30 1.867(3) . ?
Si1 C6A 1.879(2) . ?
Si1 C6 1.889(2) . ?
N1 C28 1.400(3) . ?
N1 C11 1.412(3) . ?
N1 C1 1.423(3) . ?
N1A C28A 1.402(3) . ?
N1A C11A 1.406(3) . ?
N1A C1A 1.423(3) . ?
C1 C2 1.372(3) . ?
C1 C9 1.428(3) . ?
C2 C3 1.425(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.367(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.447(3) . ?
C5 C9 1.451(3) . ?
C6 C7 1.442(4) . ?
C7 C8 1.417(3) . ?
C7 C10 1.497(4) . ?
C8 C9 1.424(3) . ?
C8 H8A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.397(3) . ?
C11 C19 1.414(3) . ?
C12 C13 1.388(3) . ?
C12 H12A 0.9500 . ?
C13 C17 1.405(3) . ?
C13 C14 1.512(3) . ?
C14 C15 1.546(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.542(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.516(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.379(3) . ?
C18 C19 1.402(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.445(3) . ?
C20 C21 1.397(3) . ?
C20 C28 1.416(3) . ?
C21 C22 1.381(4) . ?
C21 H21A 0.9500 . ?
C22 C26 1.412(4) . ?
C22 C23 1.519(4) . ?
C23 C24 1.496(16) . ?
C23 C24' 1.52(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23E 0.9900 . ?
C23 H23F 0.9900 . ?
C24 C25 1.562(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24' C25 1.50(2) . ?
C24' H24E 0.9900 . ?
C24' H24F 0.9900 . ?
C25 C26 1.513(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25E 0.9900 . ?
C25 H25F 0.9900 . ?
C26 C27 1.390(4) . ?
C27 C28 1.400(3) . ?
C27 H27A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1A C2A 1.370(3) . ?
C1A C9A 1.426(3) . ?
C2A C3A 1.423(4) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.370(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.425(4) . ?
C4A H4AA 0.9500 . ?
C5A C9A 1.437(3) . ?
C5A C6A 1.454(3) . ?
C6A C7A 1.441(3) . ?
C7A C8A 1.406(3) . ?
C7A C10A 1.514(3) . ?
C8A C9A 1.417(3) . ?
C8A H8AA 1.0000 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.394(3) . ?
C11A C19A 1.406(3) . ?
C12A C13A 1.384(3) . ?
C12A H12B 0.9500 . ?
C13A C17A 1.407(3) . ?
C13A C14A 1.510(3) . ?
C14A C15A 1.540(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.537(4) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.505(3) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.383(3) . ?
C18A C19A 1.402(3) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.451(3) . ?
C20A C21A 1.401(3) . ?
C20A C28A 1.416(3) . ?
C21A C22A 1.386(3) . ?
C21A H21B 0.9500 . ?
C22A C26A 1.404(4) . ?
C22A C23A 1.513(4) . ?
C23A C24A 1.533(4) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C25A 1.540(4) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.514(4) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.394(4) . ?
C27A C28A 1.398(3) . ?
C27A H27B 0.9500 . ?
C1S C2S 1.379(6) . ?
C1S C6S 1.380(6) . ?
C1S C7S 1.509(6) . ?
C2S C3S 1.395(6) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.383(6) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.369(6) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.386(6) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1T C6T 1.3760 . ?
C1T C2T 1.3788 . ?
C1T C7T 1.5059 . ?
C2T C3T 1.3747 . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.3772 . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.3723 . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.3777 . ?
C5T H5TA 0.9500 . ?
C6T H6TA 0.9500 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C1R C6R 1.3762 . ?
C1R C2R 1.3788 . ?
C1R C7R 1.5062 . ?
C2R C3R 1.3743 . ?
C2R H2RA 0.9500 . ?
C3R C4R 1.3776 . ?
C3R H3RA 0.9500 . ?
C4R C5R 1.3729 . ?
C4R H4RA 0.9500 . ?
C5R C6R 1.3767 . ?
C5R H5RA 0.9500 . ?
C6R H6RA 0.9500 . ?
C7R H7RA 0.9800 . ?
C7R H7RB 0.9800 . ?
C7R H7RC 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
C32 Zr1 C31 98.97(10) . . ?
C32 Zr1 C6A 125.56(9) . . ?
C31 Zr1 C6A 118.55(9) . . ?
C32 Zr1 C6 125.41(9) . . ?
C31 Zr1 C6 119.37(9) . . ?
C6A Zr1 C6 69.44(8) . . ?
C32 Zr1 C7 92.13(9) . . ?
C31 Zr1 C7 133.86(9) . . ?
C6A Zr1 C7 88.68(8) . . ?
C6 Zr1 C7 33.30(8) . . ?
C32 Zr1 C7A 131.33(9) . . ?
C31 Zr1 C7A 86.10(9) . . ?
C6A Zr1 C7A 33.32(8) . . ?
C6 Zr1 C7A 91.13(8) . . ?
C7 Zr1 C7A 118.68(8) . . ?
C32 Zr1 C5A 92.04(9) . . ?
C31 Zr1 C5A 132.29(9) . . ?
C6A Zr1 C5A 33.55(8) . . ?
C6 Zr1 C5A 89.15(8) . . ?
C7 Zr1 C5A 91.45(8) . . ?
C7A Zr1 C5A 53.67(8) . . ?
C32 Zr1 C5 131.12(9) . . ?
C31 Zr1 C5 87.29(9) . . ?
C6A Zr1 C5 90.98(8) . . ?
C6 Zr1 C5 33.09(8) . . ?
C7 Zr1 C5 53.54(8) . . ?
C7A Zr1 C5 97.31(8) . . ?
C5A Zr1 C5 118.92(8) . . ?
C32 Zr1 C8 78.91(9) . . ?
C31 Zr1 C8 107.00(9) . . ?
C6A Zr1 C8 120.12(8) . . ?
C6 Zr1 C8 54.70(8) . . ?
C7 Zr1 C8 32.04(8) . . ?
C7A Zr1 C8 145.71(8) . . ?
C5A Zr1 C8 120.68(8) . . ?
C5 Zr1 C8 53.26(8) . . ?
C32 Zr1 C8A 101.45(9) . . ?
C31 Zr1 C8A 79.30(9) . . ?
C6A Zr1 C8A 54.45(8) . . ?
C6 Zr1 C8A 121.53(8) . . ?
C7 Zr1 C8A 141.85(8) . . ?
C7A Zr1 C8A 31.65(8) . . ?
C5A Zr1 C8A 53.00(8) . . ?
C5 Zr1 C8A 127.23(8) . . ?
C8 Zr1 C8A 173.60(8) . . ?
C32 Zr1 C9A 79.95(9) . . ?
C31 Zr1 C9A 104.87(9) . . ?
C6A Zr1 C9A 54.40(8) . . ?
C6 Zr1 C9A 120.30(8) . . ?
C7 Zr1 C9A 121.17(8) . . ?
C7A Zr1 C9A 52.36(8) . . ?
C5A Zr1 C9A 32.01(7) . . ?
C5 Zr1 C9A 145.15(7) . . ?
C8 Zr1 C9A 143.97(8) . . ?
C8A Zr1 C9A 31.27(7) . . ?
C32 Zr1 C9 100.62(8) . . ?
C31 Zr1 C9 81.44(9) . . ?
C6A Zr1 C9 121.56(8) . . ?
C6 Zr1 C9 54.15(7) . . ?
C7 Zr1 C9 52.46(8) . . ?
C7A Zr1 C9 127.89(8) . . ?
C5A Zr1 C9 141.72(7) . . ?
C5 Zr1 C9 32.10(7) . . ?
C8 Zr1 C9 31.39(7) . . ?
C8A Zr1 C9 152.62(8) . . ?
C9A Zr1 C9 173.54(7) . . ?
C29 Si1 C30 105.36(14) . . ?
C29 Si1 C6A 112.55(12) . . ?
C30 Si1 C6A 113.25(12) . . ?
C29 Si1 C6 113.15(12) . . ?
C30 Si1 C6 115.19(12) . . ?
C6A Si1 C6 97.59(11) . . ?
C28 N1 C11 108.16(19) . . ?
C28 N1 C1 126.6(2) . . ?
C11 N1 C1 125.2(2) . . ?
C28A N1A C11A 108.37(19) . . ?
C28A N1A C1A 129.0(2) . . ?
C11A N1A C1A 122.6(2) . . ?
C2 C1 N1 120.8(2) . . ?
C2 C1 C9 118.9(2) . . ?
N1 C1 C9 120.3(2) . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 132.7(2) . . ?
C4 C5 C9 118.7(2) . . ?
C6 C5 C9 108.6(2) . . ?
C4 C5 Zr1 119.21(16) . . ?
C6 C5 Zr1 70.40(13) . . ?
C9 C5 Zr1 77.22(13) . . ?
C7 C6 C5 105.7(2) . . ?
C7 C6 Si1 124.61(19) . . ?
C5 C6 Si1 125.40(18) . . ?
C7 C6 Zr1 74.78(13) . . ?
C5 C6 Zr1 76.51(13) . . ?
Si1 C6 Zr1 96.02(9) . . ?
C8 C7 C6 109.9(2) . . ?
C8 C7 C10 121.9(2) . . ?
C6 C7 C10 128.1(2) . . ?
C8 C7 Zr1 76.33(14) . . ?
C6 C7 Zr1 71.92(13) . . ?
C10 C7 Zr1 121.19(17) . . ?
C7 C8 C9 108.1(2) . . ?
C7 C8 Zr1 71.62(13) . . ?
C9 C8 Zr1 76.95(13) . . ?
C7 C8 H8A 125.5 . . ?
C9 C8 H8A 125.5 . . ?
Zr1 C8 H8A 125.5 . . ?
C8 C9 C1 132.3(2) . . ?
C8 C9 C5 107.5(2) . . ?
C1 C9 C5 120.1(2) . . ?
C8 C9 Zr1 71.66(13) . . ?
C1 C9 Zr1 125.56(16) . . ?
C5 C9 Zr1 70.68(13) . . ?
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 N1 129.6(2) . . ?
C12 C11 C19 121.8(2) . . ?
N1 C11 C19 108.5(2) . . ?
C13 C12 C11 116.8(2) . . ?
C13 C12 H12A 121.6 . . ?
C11 C12 H12A 121.6 . . ?
C12 C13 C17 122.1(2) . . ?
C12 C13 C14 127.7(2) . . ?
C17 C13 C14 110.2(2) . . ?
C13 C14 C15 103.7(2) . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C16 C15 C14 106.1(2) . . ?
C16 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C15 103.5(2) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
C18 C17 C13 120.9(2) . . ?
C18 C17 C16 128.3(2) . . ?
C13 C17 C16 110.8(2) . . ?
C17 C18 C19 118.5(2) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
C18 C19 C11 119.9(2) . . ?
C18 C19 C20 132.7(2) . . ?
C11 C19 C20 107.3(2) . . ?
C21 C20 C28 120.6(2) . . ?
C21 C20 C19 132.5(2) . . ?
C28 C20 C19 106.9(2) . . ?
C22 C21 C20 118.4(2) . . ?
C22 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
C21 C22 C26 120.8(2) . . ?
C21 C22 C23 128.9(3) . . ?
C26 C22 C23 110.3(2) . . ?
C24 C23 C22 104.4(6) . . ?
C22 C23 C24' 102.9(8) . . ?
C24 C23 H23A 110.9 . . ?
C22 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C22 C23 H23E 111.2 . . ?
C24' C23 H23E 111.2 . . ?
C22 C23 H23F 111.2 . . ?
C24' C23 H23F 111.2 . . ?
H23E C23 H23F 109.1 . . ?
C23 C24 C25 107.3(8) . . ?
C23 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
C25 C24' C23 109.2(12) . . ?
C25 C24' H24E 109.8 . . ?
C23 C24' H24E 109.8 . . ?
C25 C24' H24F 109.8 . . ?
C23 C24' H24F 109.8 . . ?
H24E C24' H24F 108.3 . . ?
C24' C25 C26 103.8(8) . . ?
C26 C25 C24 103.0(6) . . ?
C26 C25 H25A 111.2 . . ?
C24 C25 H25A 111.2 . . ?
C26 C25 H25B 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C24' C25 H25E 111.0 . . ?
C26 C25 H25E 111.0 . . ?
C24' C25 H25F 111.0 . . ?
C26 C25 H25F 111.0 . . ?
H25E C25 H25F 109.0 . . ?
C27 C26 C22 121.8(2) . . ?
C27 C26 C25 127.9(2) . . ?
C22 C26 C25 110.2(2) . . ?
C26 C27 C28 117.1(2) . . ?
C26 C27 H27A 121.4 . . ?
C28 C27 H27A 121.4 . . ?
N1 C28 C27 129.7(2) . . ?
N1 C28 C20 109.1(2) . . ?
C27 C28 C20 121.2(2) . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Zr1 C31 H31A 109.5 . . ?
Zr1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Zr1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Zr1 C32 H32A 109.5 . . ?
Zr1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Zr1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2A C1A N1A 122.0(2) . . ?
C2A C1A C9A 119.4(2) . . ?
N1A C1A C9A 118.5(2) . . ?
C1A C2A C3A 119.8(2) . . ?
C1A C2A H2AA 120.1 . . ?
C3A C2A H2AA 120.1 . . ?
C4A C3A C2A 122.3(2) . . ?
C4A C3A H3AA 118.8 . . ?
C2A C3A H3AA 118.8 . . ?
C3A C4A C5A 119.5(2) . . ?
C3A C4A H4AA 120.2 . . ?
C5A C4A H4AA 120.2 . . ?
C4A C5A C9A 118.1(2) . . ?
C4A C5A C6A 133.1(2) . . ?
C9A C5A C6A 108.7(2) . . ?
C4A C5A Zr1 119.37(17) . . ?
C9A C5A Zr1 77.77(14) . . ?
C6A C5A Zr1 70.57(13) . . ?
C7A C6A C5A 105.1(2) . . ?
C7A C6A Si1 125.50(19) . . ?
C5A C6A Si1 125.56(18) . . ?
C7A C6A Zr1 75.67(14) . . ?
C5A C6A Zr1 75.87(14) . . ?
Si1 C6A Zr1 96.82(10) . . ?
C8A C7A C6A 109.9(2) . . ?
C8A C7A C10A 122.2(2) . . ?
C6A C7A C10A 127.9(2) . . ?
C8A C7A Zr1 76.76(14) . . ?
C6A C7A Zr1 71.01(13) . . ?
C10A C7A Zr1 120.03(17) . . ?
C7A C8A C9A 108.6(2) . . ?
C7A C8A Zr1 71.59(13) . . ?
C9A C8A Zr1 75.97(14) . . ?
C7A C8A H8AA 125.4 . . ?
C9A C8A H8AA 125.4 . . ?
Zr1 C8A H8AA 125.4 . . ?
C8A C9A C1A 131.7(2) . . ?
C8A C9A C5A 107.5(2) . . ?
C1A C9A C5A 120.7(2) . . ?
C8A C9A Zr1 72.75(13) . . ?
C1A C9A Zr1 124.91(16) . . ?
C5A C9A Zr1 70.23(13) . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A N1A 128.6(2) . . ?
C12A C11A C19A 122.3(2) . . ?
N1A C11A C19A 109.1(2) . . ?
C13A C12A C11A 116.8(2) . . ?
C13A C12A H12B 121.6 . . ?
C11A C12A H12B 121.6 . . ?
C12A C13A C17A 121.8(2) . . ?
C12A C13A C14A 127.8(2) . . ?
C17A C13A C14A 110.3(2) . . ?
C13A C14A C15A 104.2(2) . . ?
C13A C14A H14C 110.9 . . ?
C15A C14A H14C 110.9 . . ?
C13A C14A H14D 110.9 . . ?
C15A C14A H14D 110.9 . . ?
H14C C14A H14D 108.9 . . ?
C16A C15A C14A 105.9(2) . . ?
C16A C15A H15C 110.6 . . ?
C14A C15A H15C 110.6 . . ?
C16A C15A H15D 110.6 . . ?
C14A C15A H15D 110.6 . . ?
H15C C15A H15D 108.7 . . ?
C17A C16A C15A 104.6(2) . . ?
C17A C16A H16C 110.8 . . ?
C15A C16A H16C 110.8 . . ?
C17A C16A H16D 110.8 . . ?
C15A C16A H16D 110.8 . . ?
H16C C16A H16D 108.9 . . ?
C18A C17A C13A 121.1(2) . . ?
C18A C17A C16A 128.5(2) . . ?
C13A C17A C16A 110.4(2) . . ?
C17A C18A C19A 118.1(2) . . ?
C17A C18A H18B 121.0 . . ?
C19A C18A H18B 121.0 . . ?
C18A C19A C11A 120.0(2) . . ?
C18A C19A C20A 133.2(2) . . ?
C11A C19A C20A 106.8(2) . . ?
C21A C20A C28A 120.0(2) . . ?
C21A C20A C19A 132.9(2) . . ?
C28A C20A C19A 107.1(2) . . ?
C22A C21A C20A 118.3(2) . . ?
C22A C21A H21B 120.9 . . ?
C20A C21A H21B 120.9 . . ?
C21A C22A C26A 121.0(2) . . ?
C21A C22A C23A 128.6(2) . . ?
C26A C22A C23A 110.4(2) . . ?
C22A C23A C24A 103.3(2) . . ?
C22A C23A H23C 111.1 . . ?
C24A C23A H23C 111.1 . . ?
C22A C23A H23D 111.1 . . ?
C24A C23A H23D 111.1 . . ?
H23C C23A H23D 109.1 . . ?
C23A C24A C25A 106.0(2) . . ?
C23A C24A H24C 110.5 . . ?
C25A C24A H24C 110.5 . . ?
C23A C24A H24D 110.5 . . ?
C25A C24A H24D 110.5 . . ?
H24C C24A H24D 108.7 . . ?
C26A C25A C24A 103.4(2) . . ?
C26A C25A H25C 111.1 . . ?
C24A C25A H25C 111.1 . . ?
C26A C25A H25D 111.1 . . ?
C24A C25A H25D 111.1 . . ?
H25C C25A H25D 109.0 . . ?
C27A C26A C22A 122.2(2) . . ?
C27A C26A C25A 127.6(2) . . ?
C22A C26A C25A 110.1(2) . . ?
C26A C27A C28A 116.4(2) . . ?
C26A C27A H27B 121.8 . . ?
C28A C27A H27B 121.8 . . ?
C27A C28A N1A 129.2(2) . . ?
C27A C28A C20A 122.2(2) . . ?
N1A C28A C20A 108.6(2) . . ?
C2S C1S C6S 117.6(4) . . ?
C2S C1S C7S 121.4(4) . . ?
C6S C1S C7S 120.9(5) . . ?
C1S C2S C3S 121.9(4) . . ?
C1S C2S H2SA 119.0 . . ?
C3S C2S H2SA 119.0 . . ?
C4S C3S C2S 119.5(4) . . ?
C4S C3S H3SA 120.3 . . ?
C2S C3S H3SA 120.3 . . ?
C5S C4S C3S 118.8(4) . . ?
C5S C4S H4SA 120.6 . . ?
C3S C4S H4SA 120.6 . . ?
C4S C5S C6S 121.3(4) . . ?
C4S C5S H5SA 119.4 . . ?
C6S C5S H5SA 119.4 . . ?
C1S C6S C5S 120.9(4) . . ?
C1S C6S H6SA 119.6 . . ?
C5S C6S H6SA 119.6 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C6T C1T C2T 116.2 . . ?
C6T C1T C7T 122.2 . . ?
C2T C1T C7T 121.6 . . ?
C3T C2T C1T 122.3 . . ?
C3T C2T H2TA 118.9 . . ?
C1T C2T H2TA 118.9 . . ?
C2T C3T C4T 120.2 . . ?
C2T C3T H3TA 119.9 . . ?
C4T C3T H3TA 119.9 . . ?
C5T C4T C3T 118.7 . . ?
C5T C4T H4TA 120.7 . . ?
C3T C4T H4TA 120.7 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5TA 120.0 . . ?
C6T C5T H5TA 120.0 . . ?
C1T C6T C5T 122.5 . . ?
C1T C6T H6TA 118.7 . . ?
C5T C6T H6TA 118.7 . . ?
C1T C7T H7TA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C6R C1R C2R 116.2 . . ?
C6R C1R C7R 122.2 . . ?
C2R C1R C7R 121.6 . . ?
C3R C2R C1R 122.3 . . ?
C3R C2R H2RA 118.9 . . ?
C1R C2R H2RA 118.9 . . ?
C2R C3R C4R 120.2 . . ?
C2R C3R H3RA 119.9 . . ?
C4R C3R H3RA 119.9 . . ?
C5R C4R C3R 118.6 . . ?
C5R C4R H4RA 120.7 . . ?
C3R C4R H4RA 120.7 . . ?
C4R C5R C6R 120.0 . . ?
C4R C5R H5RA 120.0 . . ?
C6R C5R H5RA 120.0 . . ?
C1R C6R C5R 122.5 . . ?
C1R C6R H6RA 118.7 . . ?
C5R C6R H6RA 118.7 . . ?
C1R C7R H7RA 109.5 . . ?
C1R C7R H7RB 109.5 . . ?
H7RA C7R H7RB 109.5 . . ?
C1R C7R H7RC 109.5 . . ?
H7RA C7R H7RC 109.5 . . ?
H7RB C7R H7RC 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
C28 N1 C1 C2 126.5(3) . . . . ?
C11 N1 C1 C2 -49.8(3) . . . . ?
C28 N1 C1 C9 -53.6(3) . . . . ?
C11 N1 C1 C9 130.0(2) . . . . ?
N1 C1 C2 C3 -179.6(2) . . . . ?
C9 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C3 C4 C5 C9 -2.3(3) . . . . ?
C3 C4 C5 Zr1 -93.3(2) . . . . ?
C4 C5 C6 C7 -178.3(3) . . . . ?
C9 C5 C6 C7 1.2(3) . . . . ?
Zr1 C5 C6 C7 69.64(16) . . . . ?
C4 C5 C6 Si1 24.3(4) . . . . ?
C9 C5 C6 Si1 -156.25(18) . . . . ?
Zr1 C5 C6 Si1 -87.81(17) . . . . ?
C4 C5 C6 Zr1 112.1(3) . . . . ?
C9 C5 C6 Zr1 -68.44(16) . . . . ?
C29 Si1 C6 C7 169.0(2) . . . . ?
C30 Si1 C6 C7 47.7(2) . . . . ?
C6A Si1 C6 C7 -72.5(2) . . . . ?
C29 Si1 C6 C5 -37.7(2) . . . . ?
C30 Si1 C6 C5 -159.0(2) . . . . ?
C6A Si1 C6 C5 80.9(2) . . . . ?
C29 Si1 C6 Zr1 -115.38(12) . . . . ?
C30 Si1 C6 Zr1 123.33(12) . . . . ?
C6A Si1 C6 Zr1 3.16(11) . . . . ?
C5 C6 C7 C8 -3.4(3) . . . . ?
Si1 C6 C7 C8 154.31(18) . . . . ?
Zr1 C6 C7 C8 67.50(17) . . . . ?
C5 C6 C7 C10 173.3(2) . . . . ?
Si1 C6 C7 C10 -29.1(4) . . . . ?
Zr1 C6 C7 C10 -115.9(3) . . . . ?
C5 C6 C7 Zr1 -70.88(16) . . . . ?
Si1 C6 C7 Zr1 86.80(17) . . . . ?
C6 C7 C8 C9 4.3(3) . . . . ?
C10 C7 C8 C9 -172.6(2) . . . . ?
Zr1 C7 C8 C9 68.96(17) . . . . ?
C6 C7 C8 Zr1 -64.67(17) . . . . ?
C10 C7 C8 Zr1 118.4(2) . . . . ?
C7 C8 C9 C1 172.8(2) . . . . ?
Zr1 C8 C9 C1 -121.8(3) . . . . ?
C7 C8 C9 C5 -3.4(3) . . . . ?
Zr1 C8 C9 C5 61.97(16) . . . . ?
C7 C8 C9 Zr1 -65.40(16) . . . . ?
C2 C1 C9 C8 -179.1(2) . . . . ?
N1 C1 C9 C8 1.1(4) . . . . ?
C2 C1 C9 C5 -3.2(3) . . . . ?
N1 C1 C9 C5 176.9(2) . . . . ?
C2 C1 C9 Zr1 83.5(3) . . . . ?
N1 C1 C9 Zr1 -96.3(2) . . . . ?
C4 C5 C9 C8 -179.1(2) . . . . ?
C6 C5 C9 C8 1.3(3) . . . . ?
Zr1 C5 C9 C8 -62.60(16) . . . . ?
C4 C5 C9 C1 4.1(3) . . . . ?
C6 C5 C9 C1 -175.4(2) . . . . ?
Zr1 C5 C9 C1 120.6(2) . . . . ?
C4 C5 C9 Zr1 -116.5(2) . . . . ?
C6 C5 C9 Zr1 63.95(16) . . . . ?
C28 N1 C11 C12 176.8(2) . . . . ?
C1 N1 C11 C12 -6.3(4) . . . . ?
C28 N1 C11 C19 0.1(3) . . . . ?
C1 N1 C11 C19 177.1(2) . . . . ?
N1 C11 C12 C13 -176.1(2) . . . . ?
C19 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C17 -0.4(3) . . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C15 -164.1(2) . . . . ?
C17 C13 C14 C15 15.5(3) . . . . ?
C13 C14 C15 C16 -23.3(3) . . . . ?
C14 C15 C16 C17 22.5(3) . . . . ?
C12 C13 C17 C18 -0.4(4) . . . . ?
C14 C13 C17 C18 -180.0(2) . . . . ?
C12 C13 C17 C16 178.3(2) . . . . ?
C14 C13 C17 C16 -1.3(3) . . . . ?
C15 C16 C17 C18 165.1(2) . . . . ?
C15 C16 C17 C13 -13.4(3) . . . . ?
C13 C17 C18 C19 1.2(4) . . . . ?
C16 C17 C18 C19 -177.2(2) . . . . ?
C17 C18 C19 C11 -1.3(4) . . . . ?
C17 C18 C19 C20 175.7(3) . . . . ?
C12 C11 C19 C18 0.6(4) . . . . ?
N1 C11 C19 C18 177.6(2) . . . . ?
C12 C11 C19 C20 -177.1(2) . . . . ?
N1 C11 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C11 C19 C20 C21 178.3(3) . . . . ?
C18 C19 C20 C28 -177.3(3) . . . . ?
C11 C19 C20 C28 0.0(3) . . . . ?
C28 C20 C21 C22 1.2(4) . . . . ?
C19 C20 C21 C22 -176.9(3) . . . . ?
C20 C21 C22 C26 -2.5(4) . . . . ?
C20 C21 C22 C23 175.7(3) . . . . ?
C21 C22 C23 C24 167.9(9) . . . . ?
C26 C22 C23 C24 -13.7(9) . . . . ?
C21 C22 C23 C24' -167.4(12) . . . . ?
C26 C22 C23 C24' 10.9(13) . . . . ?
C22 C23 C24 C25 21.3(13) . . . . ?
C22 C23 C24' C25 -18(2) . . . . ?
C23 C24' C25 C26 18(2) . . . . ?
C23 C24 C25 C26 -21.1(13) . . . . ?
C21 C22 C26 C27 0.5(5) . . . . ?
C23 C22 C26 C27 -178.0(3) . . . . ?
C21 C22 C26 C25 178.7(3) . . . . ?
C23 C22 C26 C25 0.2(4) . . . . ?
C24' C25 C26 C27 166.6(13) . . . . ?
C24 C25 C26 C27 -169.2(8) . . . . ?
C24' C25 C26 C22 -11.5(13) . . . . ?
C24 C25 C26 C22 12.7(8) . . . . ?
C22 C26 C27 C28 2.9(4) . . . . ?
C25 C26 C27 C28 -175.1(3) . . . . ?
C11 N1 C28 C27 179.1(3) . . . . ?
C1 N1 C28 C27 2.2(4) . . . . ?
C11 N1 C28 C20 -0.1(3) . . . . ?
C1 N1 C28 C20 -177.0(2) . . . . ?
C26 C27 C28 N1 176.7(3) . . . . ?
C26 C27 C28 C20 -4.2(4) . . . . ?
C21 C20 C28 N1 -178.5(2) . . . . ?
C19 C20 C28 N1 0.1(3) . . . . ?
C21 C20 C28 C27 2.3(4) . . . . ?
C19 C20 C28 C27 -179.2(2) . . . . ?
C28A N1A C1A C2A -60.0(4) . . . . ?
C11A N1A C1A C2A 117.8(3) . . . . ?
C28A N1A C1A C9A 123.9(3) . . . . ?
C11A N1A C1A C9A -58.3(3) . . . . ?
N1A C1A C2A C3A -173.1(2) . . . . ?
C9A C1A C2A C3A 3.0(4) . . . . ?
C1A C2A C3A C4A -0.1(4) . . . . ?
C2A C3A C4A C5A -1.5(4) . . . . ?
C3A C4A C5A C9A 0.2(4) . . . . ?
C3A C4A C5A C6A 178.5(3) . . . . ?
C3A C4A C5A Zr1 -91.2(3) . . . . ?
C4A C5A C6A C7A -176.9(3) . . . . ?
C9A C5A C6A C7A 1.5(3) . . . . ?
Zr1 C5A C6A C7A 70.58(16) . . . . ?
C4A C5A C6A Si1 24.2(4) . . . . ?
C9A C5A C6A Si1 -157.41(18) . . . . ?
Zr1 C5A C6A Si1 -88.31(18) . . . . ?
C4A C5A C6A Zr1 112.5(3) . . . . ?
C9A C5A C6A Zr1 -69.09(17) . . . . ?
C29 Si1 C6A C7A 38.6(2) . . . . ?
C30 Si1 C6A C7A 157.9(2) . . . . ?
C6 Si1 C6A C7A -80.4(2) . . . . ?
C29 Si1 C6A C5A -166.7(2) . . . . ?
C30 Si1 C6A C5A -47.3(2) . . . . ?
C6 Si1 C6A C5A 74.3(2) . . . . ?
C29 Si1 C6A Zr1 115.81(11) . . . . ?
C30 Si1 C6A Zr1 -124.82(12) . . . . ?
C6 Si1 C6A Zr1 -3.18(12) . . . . ?
C5A C6A C7A C8A -3.2(3) . . . . ?
Si1 C6A C7A C8A 155.71(18) . . . . ?
Zr1 C6A C7A C8A 67.53(17) . . . . ?
C5A C6A C7A C10A 175.5(2) . . . . ?
Si1 C6A C7A C10A -25.6(4) . . . . ?
Zr1 C6A C7A C10A -113.8(2) . . . . ?
C5A C6A C7A Zr1 -70.72(16) . . . . ?
Si1 C6A C7A Zr1 88.18(17) . . . . ?
C6A C7A C8A C9A 3.7(3) . . . . ?
C10A C7A C8A C9A -175.1(2) . . . . ?
Zr1 C7A C8A C9A 67.59(17) . . . . ?
C6A C7A C8A Zr1 -63.85(17) . . . . ?
C10A C7A C8A Zr1 117.4(2) . . . . ?
C7A C8A C9A C1A 173.6(2) . . . . ?
Zr1 C8A C9A C1A -121.7(3) . . . . ?
C7A C8A C9A C5A -2.7(3) . . . . ?
Zr1 C8A C9A C5A 62.00(16) . . . . ?
C7A C8A C9A Zr1 -64.70(17) . . . . ?
C2A C1A C9A C8A 179.9(2) . . . . ?
N1A C1A C9A C8A -4.0(4) . . . . ?
C2A C1A C9A C5A -4.3(4) . . . . ?
N1A C1A C9A C5A 171.9(2) . . . . ?
C2A C1A C9A Zr1 82.0(3) . . . . ?
N1A C1A C9A Zr1 -101.9(2) . . . . ?
C4A C5A C9A C8A 179.4(2) . . . . ?
C6A C5A C9A C8A 0.7(3) . . . . ?
Zr1 C5A C9A C8A -63.64(17) . . . . ?
C4A C5A C9A C1A 2.6(3) . . . . ?
C6A C5A C9A C1A -176.1(2) . . . . ?
Zr1 C5A C9A C1A 119.6(2) . . . . ?
C4A C5A C9A Zr1 -116.9(2) . . . . ?
C6A C5A C9A Zr1 64.35(16) . . . . ?
C28A N1A C11A C12A 178.4(2) . . . . ?
C1A N1A C11A C12A 0.2(4) . . . . ?
C28A N1A C11A C19A -0.7(3) . . . . ?
C1A N1A C11A C19A -178.8(2) . . . . ?
N1A C11A C12A C13A -179.7(2) . . . . ?
C19A C11A C12A C13A -0.7(4) . . . . ?
C11A C12A C13A C17A 1.3(4) . . . . ?
C11A C12A C13A C14A -176.7(2) . . . . ?
C12A C13A C14A C15A -168.4(3) . . . . ?
C17A C13A C14A C15A 13.5(3) . . . . ?
C13A C14A C15A C16A -20.7(3) . . . . ?
C14A C15A C16A C17A 20.5(3) . . . . ?
C12A C13A C17A C18A -1.0(4) . . . . ?
C14A C13A C17A C18A 177.3(2) . . . . ?
C12A C13A C17A C16A -178.8(2) . . . . ?
C14A C13A C17A C16A -0.5(3) . . . . ?
C15A C16A C17A C18A 169.7(3) . . . . ?
C15A C16A C17A C13A -12.7(3) . . . . ?
C13A C17A C18A C19A 0.0(4) . . . . ?
C16A C17A C18A C19A 177.5(2) . . . . ?
C17A C18A C19A C11A 0.6(4) . . . . ?
C17A C18A C19A C20A 179.1(3) . . . . ?
C12A C11A C19A C18A -0.2(4) . . . . ?
N1A C11A C19A C18A 178.9(2) . . . . ?
C12A C11A C19A C20A -179.1(2) . . . . ?
N1A C11A C19A C20A 0.1(3) . . . . ?
C18A C19A C20A C21A 2.2(5) . . . . ?
C11A C19A C20A C21A -179.2(3) . . . . ?
C18A C19A C20A C28A -178.1(3) . . . . ?
C11A C19A C20A C28A 0.5(3) . . . . ?
C28A C20A C21A C22A 0.1(4) . . . . ?
C19A C20A C21A C22A 179.7(3) . . . . ?
C20A C21A C22A C26A -0.2(4) . . . . ?
C20A C21A C22A C23A 178.2(2) . . . . ?
C21A C22A C23A C24A 165.0(3) . . . . ?
C26A C22A C23A C24A -16.5(3) . . . . ?
C22A C23A C24A C25A 25.0(3) . . . . ?
C23A C24A C25A C26A -24.4(3) . . . . ?
C21A C22A C26A C27A 0.6(4) . . . . ?
C23A C22A C26A C27A -178.1(2) . . . . ?
C21A C22A C26A C25A 179.8(2) . . . . ?
C23A C22A C26A C25A 1.1(3) . . . . ?
C24A C25A C26A C27A -166.2(3) . . . . ?
C24A C25A C26A C22A 14.6(3) . . . . ?
C22A C26A C27A C28A -0.8(4) . . . . ?
C25A C26A C27A C28A -179.9(3) . . . . ?
C26A C27A C28A N1A -178.3(2) . . . . ?
C26A C27A C28A C20A 0.7(4) . . . . ?
C11A N1A C28A C27A -179.9(3) . . . . ?
C1A N1A C28A C27A -1.9(4) . . . . ?
C11A N1A C28A C20A 1.0(3) . . . . ?
C1A N1A C28A C20A 179.0(2) . . . . ?
C21A C20A C28A C27A -0.4(4) . . . . ?
C19A C20A C28A C27A 179.9(2) . . . . ?
C21A C20A C28A N1A 178.8(2) . . . . ?
C19A C20A C28A N1A -0.9(3) . . . . ?
C6S C1S C2S C3S -0.2(6) . . . . ?
C7S C1S C2S C3S -177.3(4) . . . . ?
C1S C2S C3S C4S 0.5(6) . . . . ?
C2S C3S C4S C5S -1.0(6) . . . . ?
C3S C4S C5S C6S 1.2(6) . . . . ?
C2S C1S C6S C5S 0.3(6) . . . . ?
C7S C1S C6S C5S 177.5(4) . . . . ?
C4S C5S C6S C1S -0.9(6) . . . . ?
C6T C1T C2T C3T -0.3 . . . . ?
C7T C1T C2T C3T 179.2 . . . . ?
C1T C2T C3T C4T -0.6 . . . . ?
C2T C3T C4T C5T 0.1 . . . . ?
C3T C4T C5T C6T 1.4 . . . . ?
C2T C1T C6T C5T 1.7 . . . . ?
C7T C1T C6T C5T -177.7 . . . . ?
C4T C5T C6T C1T -2.3 . . . . ?
C6R C1R C2R C3R -0.2 . . . . ?
C7R C1R C2R C3R 179.2 . . . . ?
C1R C2R C3R C4R -0.6 . . . . ?
C2R C3R C4R C5R 0.0 . . . . ?
C3R C4R C5R C6R 1.4 . . . . ?
C2R C1R C6R C5R 1.7 . . . . ?
C7R C1R C6R C5R -177.7 . . . . ?
C4R C5R C6R C1R -2.3 . . . . ?

_refine_diff_density_max         1.396
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_pk2131
_database_code_depnum_ccdc_archive 'CCDC 2046388'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-04-19 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         'C52 H46 N2 Si Zr, C7 H8'
_chemical_formula_sum            'C59 H54 N2 Si Zr'
_chemical_formula_weight         910.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.2494(5)
_cell_length_b                   20.1522(8)
_cell_length_c                   18.6075(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.7810(10)
_cell_angle_gamma                90
_cell_volume                     4591.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9406
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.42

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.308
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98445
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.490
_diffrn_reflns_theta_max         29.999
_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             13397
_reflns_number_gt                11187
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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+2.5000P] 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         13397
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.68715(2) 0.30670(2) 0.70382(2) 0.01527(4) Uani 1 1 d . . . . .
Si1 Si 0.64482(3) 0.28030(2) 0.87603(2) 0.01787(7) Uani 1 1 d . . . . .
N1 N 1.03472(9) 0.34575(6) 0.65097(6) 0.0189(2) Uani 1 1 d . . . . .
N2 N 0.38072(10) 0.31434(6) 0.56452(7) 0.0243(2) Uani 1 1 d . . . . .
C1 C 0.66010(13) 0.39079(8) 0.62585(9) 0.0303(3) Uani 1 1 d . . . . .
H1A H 0.7307 0.4066 0.6094 0.045 Uiso 1 1 calc R U . . .
H1B H 0.6222 0.4271 0.6497 0.045 Uiso 1 1 calc R U . . .
H1C H 0.6156 0.3753 0.5845 0.045 Uiso 1 1 calc R U . . .
C2 C 0.75735(12) 0.23401(8) 0.62464(8) 0.0266(3) Uani 1 1 d . . . . .
H2A H 0.6993 0.2187 0.5912 0.040 Uiso 1 1 calc R U . . .
H2B H 0.7886 0.1959 0.6508 0.040 Uiso 1 1 calc R U . . .
H2C H 0.8146 0.2559 0.5977 0.040 Uiso 1 1 calc R U . . .
C3 C 0.58190(13) 0.33464(8) 0.94455(8) 0.0268(3) Uani 1 1 d . . . . .
H3A H 0.6347 0.3425 0.9843 0.040 Uiso 1 1 calc R U . . .
H3B H 0.5169 0.3129 0.9630 0.040 Uiso 1 1 calc R U . . .
H3C H 0.5610 0.3771 0.9224 0.040 Uiso 1 1 calc R U . . .
C4 C 0.68131(13) 0.20220(7) 0.92485(8) 0.0247(3) Uani 1 1 d . . . . .
H4A H 0.7059 0.1689 0.8905 0.037 Uiso 1 1 calc R U . . .
H4B H 0.6171 0.1854 0.9492 0.037 Uiso 1 1 calc R U . . .
H4C H 0.7401 0.2112 0.9605 0.037 Uiso 1 1 calc R U . . .
C5 C 0.84436(11) 0.38712(7) 0.74423(7) 0.0186(2) Uani 1 1 d . . . . .
H5 H 0.8585 0.4245 0.7148 0.022 Uiso 1 1 calc R U . . .
C6 C 0.76821(11) 0.38451(7) 0.79947(7) 0.0195(2) Uani 1 1 d . . . . .
C7 C 0.76428(11) 0.31832(7) 0.82894(7) 0.0176(2) Uani 1 1 d . . . . .
C8 C 0.84636(10) 0.28112(7) 0.79139(7) 0.0159(2) Uani 1 1 d . . . . .
C9 C 0.88226(11) 0.21408(7) 0.79548(7) 0.0187(2) Uani 1 1 d . . . . .
H9 H 0.8501 0.1842 0.8282 0.022 Uiso 1 1 calc R U . . .
C10 C 0.96352(11) 0.19276(7) 0.75196(8) 0.0209(3) Uani 1 1 d . . . . .
H10 H 0.9857 0.1476 0.7543 0.025 Uiso 1 1 calc R U . . .
C11 C 1.01542(11) 0.23608(7) 0.70363(7) 0.0197(3) Uani 1 1 d . . . . .
H11 H 1.0726 0.2200 0.6750 0.024 Uiso 1 1 calc R U . . .
C12 C 0.98328(10) 0.30112(7) 0.69813(7) 0.0170(2) Uani 1 1 d . . . . .
C13 C 0.89625(10) 0.32434(7) 0.74011(7) 0.0165(2) Uani 1 1 d . . . . .
C14 C 0.70796(13) 0.44559(7) 0.82318(9) 0.0273(3) Uani 1 1 d . . . . .
H14A H 0.6643 0.4634 0.7826 0.041 Uiso 1 1 calc R U . . .
H14B H 0.7607 0.4791 0.8401 0.041 Uiso 1 1 calc R U . . .
H14C H 0.6597 0.4339 0.8623 0.041 Uiso 1 1 calc R U . . .
C15 C 1.08749(11) 0.39602(7) 0.54898(7) 0.0190(2) Uani 1 1 d . . . . .
C16 C 1.04155(11) 0.33798(7) 0.57554(7) 0.0182(2) Uani 1 1 d . . . . .
C17 C 1.00978(12) 0.28832(7) 0.52740(8) 0.0226(3) Uani 1 1 d . . . . .
H17 H 0.9794 0.2476 0.5429 0.027 Uiso 1 1 calc R U . . .
C18 C 1.02528(13) 0.30212(8) 0.45470(8) 0.0269(3) Uani 1 1 d . . . . .
H18 H 1.0051 0.2691 0.4204 0.032 Uiso 1 1 calc R U . . .
C19 C 1.06886(13) 0.36179(8) 0.42933(8) 0.0271(3) Uani 1 1 d . . . . .
H19 H 1.0754 0.3686 0.3791 0.033 Uiso 1 1 calc R U . . .
C20 C 1.10235(11) 0.41081(7) 0.47739(8) 0.0216(3) Uani 1 1 d . . . . .
C21 C 1.14486(13) 0.48016(8) 0.46251(8) 0.0281(3) Uani 1 1 d . . . . .
H21A H 1.0842 0.5062 0.4404 0.034 Uiso 1 1 calc R U . . .
H21B H 1.2020 0.4764 0.4263 0.034 Uiso 1 1 calc R U . . .
C22 C 1.19317(16) 0.52054(8) 0.52718(9) 0.0343(4) Uani 1 1 d . . . . .
H22A H 1.2737 0.5169 0.5267 0.041 Uiso 1 1 calc R U . . .
H22B H 1.1744 0.5678 0.5193 0.041 Uiso 1 1 calc R U . . .
C23 C 1.15701(11) 0.50117(7) 0.60171(8) 0.0220(3) Uani 1 1 d . . . . .
C24 C 1.17324(12) 0.53425(7) 0.66666(9) 0.0268(3) Uani 1 1 d . . . . .
H24 H 1.2058 0.5770 0.6674 0.032 Uiso 1 1 calc R U . . .
C25 C 1.14174(13) 0.50480(8) 0.73120(9) 0.0269(3) Uani 1 1 d . . . . .
H25 H 1.1534 0.5290 0.7746 0.032 Uiso 1 1 calc R U . . .
C26 C 1.09420(12) 0.44181(7) 0.73519(8) 0.0236(3) Uani 1 1 d . . . . .
H26 H 1.0747 0.4228 0.7797 0.028 Uiso 1 1 calc R U . . .
C27 C 1.07709(11) 0.40864(7) 0.67010(7) 0.0191(2) Uani 1 1 d . . . . .
C28 C 1.10945(10) 0.43936(7) 0.60693(7) 0.0187(2) Uani 1 1 d . . . . .
C29 C 0.51678(10) 0.23308(7) 0.67519(7) 0.0184(2) Uani 1 1 d . . . . .
H29 H 0.5155 0.2072 0.6325 0.022 Uiso 1 1 calc R U . . .
C30 C 0.56317(11) 0.21375(7) 0.74224(7) 0.0182(2) Uani 1 1 d . . . . .
C31 C 0.55557(11) 0.26725(7) 0.79304(7) 0.0178(2) Uani 1 1 d . . . . .
C32 C 0.49699(11) 0.31978(7) 0.75472(7) 0.0186(2) Uani 1 1 d . . . . .
C33 C 0.46262(12) 0.38440(7) 0.77545(8) 0.0238(3) Uani 1 1 d . . . . .
H33 H 0.4784 0.4004 0.8227 0.029 Uiso 1 1 calc R U . . .
C34 C 0.40651(13) 0.42316(8) 0.72642(9) 0.0282(3) Uani 1 1 d . . . . .
H34 H 0.3850 0.4665 0.7401 0.034 Uiso 1 1 calc R U . . .
C35 C 0.37962(12) 0.40064(8) 0.65600(9) 0.0270(3) Uani 1 1 d . . . . .
H35 H 0.3398 0.4288 0.6237 0.032 Uiso 1 1 calc R U . . .
C36 C 0.41038(11) 0.33874(7) 0.63396(8) 0.0216(3) Uani 1 1 d . . . . .
C37 C 0.47218(10) 0.29777(7) 0.68232(7) 0.0183(2) Uani 1 1 d . . . . .
C38 C 0.61421(12) 0.14662(7) 0.75480(8) 0.0243(3) Uani 1 1 d . . . . .
H38A H 0.5924 0.1168 0.7153 0.036 Uiso 1 1 calc R U . . .
H38B H 0.5895 0.1284 0.8003 0.036 Uiso 1 1 calc R U . . .
H38C H 0.6939 0.1510 0.7569 0.036 Uiso 1 1 calc R U . . .
C39 C 0.34546(12) 0.30856(9) 0.44470(9) 0.0310(3) Uani 1 1 d . . . . .
C40 C 0.39321(12) 0.34810(8) 0.49852(8) 0.0265(3) Uani 1 1 d . . . . .
C41 C 0.43954(13) 0.40860(9) 0.47941(9) 0.0304(3) Uani 1 1 d . . . . .
H41 H 0.4741 0.4369 0.5140 0.037 Uiso 1 1 calc R U . . .
C42 C 0.43224(15) 0.42536(10) 0.40640(10) 0.0392(4) Uani 1 1 d . . . . .
H42 H 0.4642 0.4659 0.3917 0.047 Uiso 1 1 calc R U . . .
C43 C 0.38035(15) 0.38551(12) 0.35366(9) 0.0437(5) Uani 1 1 d . . . . .
H43 H 0.3759 0.4002 0.3051 0.052 Uiso 1 1 calc R U . . .
C44 C 0.33573(14) 0.32501(11) 0.37212(9) 0.0389(4) Uani 1 1 d . . . . .
C45 C 0.27067(16) 0.27650(13) 0.32575(10) 0.0505(6) Uani 1 1 d . . . . .
H45A H 0.3130 0.2673 0.2824 0.061 Uiso 1 1 calc R U . . .
H45B H 0.2023 0.2989 0.3095 0.061 Uiso 1 1 calc R U . . .
C46 C 0.23956(19) 0.20916(14) 0.35910(12) 0.0597(7) Uani 1 1 d . . . . .
H46A H 0.1646 0.1981 0.3417 0.072 Uiso 1 1 calc R U . . .
H46B H 0.2888 0.1750 0.3398 0.072 Uiso 1 1 calc R U . . .
C47 C 0.24310(13) 0.20280(10) 0.44047(11) 0.0397(4) Uani 1 1 d . . . . .
C48 C 0.19929(14) 0.15418(10) 0.48372(12) 0.0442(5) Uani 1 1 d . . . . .
H48 H 0.1578 0.1190 0.4627 0.053 Uiso 1 1 calc R U . . .
C49 C 0.21633(14) 0.15707(9) 0.55882(12) 0.0396(4) Uani 1 1 d . . . . .
H49 H 0.1848 0.1233 0.5871 0.047 Uiso 1 1 calc R U . . .
C50 C 0.27698(12) 0.20670(8) 0.59420(10) 0.0315(3) Uani 1 1 d . . . . .
H50 H 0.2878 0.2070 0.6450 0.038 Uiso 1 1 calc R U . . .
C51 C 0.32069(11) 0.25572(8) 0.55084(9) 0.0268(3) Uani 1 1 d . . . . .
C52 C 0.30122(12) 0.25183(9) 0.47644(9) 0.0309(3) Uani 1 1 d . . . . .
C1T C 0.0329(3) -0.02874(17) 0.5032(3) 0.0588(13) Uani 0.5 1 d G . P A -1
C2T C 0.0098(4) -0.0003(3) 0.5691(2) 0.086(4) Uani 0.5 1 d G . P A -1
H2TA H 0.0333 -0.0215 0.6125 0.104 Uiso 0.5 1 calc R U P A -1
C3T C -0.0477(4) 0.0591(3) 0.5714(3) 0.095(3) Uani 0.5 1 d G . P A -1
H3TA H -0.0635 0.0785 0.6165 0.114 Uiso 0.5 1 calc R U P A -1
C4T C -0.0820(4) 0.09006(19) 0.5079(3) 0.176(10) Uani 0.5 1 d G . P A -1
H4TA H -0.1212 0.1307 0.5096 0.211 Uiso 0.5 1 calc R U P A -1
C5T C -0.0589(3) 0.0616(2) 0.4421(3) 0.0742(18) Uani 0.5 1 d G . P A -1
H5TA H -0.0823 0.0828 0.3987 0.089 Uiso 0.5 1 calc R U P A -1
C6T C -0.0014(3) 0.0022(2) 0.4397(2) 0.054(2) Uani 0.5 1 d G . P A -1
H6TA H 0.0144 -0.0172 0.3947 0.064 Uiso 0.5 1 calc R U P A -1
C1S C 0.4535(3) -0.00582(18) 0.46974(16) 0.0543(13) Uani 0.5 1 d G . P B -1
C2S C 0.4184(2) 0.03167(16) 0.52732(17) 0.0399(13) Uani 0.5 1 d G . P B -1
H2SA H 0.3451 0.0469 0.5279 0.048 Uiso 0.5 1 calc R U P B -1
C3S C 0.4907(3) 0.04685(15) 0.58403(15) 0.0422(9) Uani 0.5 1 d G . P B -1
H3SA H 0.4667 0.0725 0.6234 0.051 Uiso 0.5 1 calc R U P B -1
C4S C 0.5980(2) 0.02455(19) 0.5832(2) 0.068(3) Uani 0.5 1 d G . P B -1
H4SA H 0.6474 0.0349 0.6219 0.081 Uiso 0.5 1 calc R U P B -1
C5S C 0.6331(3) -0.01295(17) 0.5256(3) 0.082(2) Uani 0.5 1 d G . P B -1
H5SA H 0.7064 -0.0282 0.5250 0.098 Uiso 0.5 1 calc R U P B -1
C6S C 0.5608(4) -0.02813(15) 0.4689(2) 0.067(3) Uani 0.5 1 d G . P B -1
H6SA H 0.5848 -0.0538 0.4295 0.080 Uiso 0.5 1 calc R U P B -1
C7S C 0.3764(9) -0.0216(3) 0.4093(4) 0.098(3) Uani 0.5 1 d . . P B -1
H7SC H 0.4159 -0.0226 0.3643 0.147 Uiso 0.5 1 calc R U P B -1
H7SB H 0.3192 0.0123 0.4061 0.147 Uiso 0.5 1 calc R U P B -1
H7SA H 0.3432 -0.0651 0.4174 0.147 Uiso 0.5 1 calc R U P B -1
C7T C 0.0906(6) -0.0898(4) 0.5008(4) 0.081(4) Uani 0.5 1 d . . P A -1
H7TB H 0.0976 -0.1035 0.4506 0.121 Uiso 0.5 1 calc R U P A -1
H7TC H 0.0505 -0.1238 0.5267 0.121 Uiso 0.5 1 calc R U P A -1
H7TA H 0.1634 -0.0842 0.5233 0.121 Uiso 0.5 1 calc R U P A -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
Zr1 C1 2.2487(15) . ?
Zr1 C2 2.2660(15) . ?
Zr1 C31 2.4803(13) . ?
Zr1 C7 2.4962(13) . ?
Zr1 C30 2.5285(13) . ?
Zr1 C6 2.5499(13) . ?
Zr1 C8 2.5547(12) . ?
Zr1 C32 2.5552(13) . ?
Zr1 C29 2.6021(13) . ?
Zr1 C5 2.6097(13) . ?
Zr1 C13 2.6524(13) . ?
Zr1 C37 2.6572(13) . ?
Si1 C4 1.8646(15) . ?
Si1 C3 1.8654(15) . ?
Si1 C31 1.8825(14) . ?
Si1 C7 1.8910(14) . ?
N1 C27 1.4109(17) . ?
N1 C16 1.4173(17) . ?
N1 C12 1.4179(17) . ?
N2 C51 1.410(2) . ?
N2 C40 1.416(2) . ?
N2 C36 1.4192(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.4103(18) . ?
C5 C13 1.4190(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.4435(19) . ?
C6 C14 1.5082(19) . ?
C7 C8 1.4508(18) . ?
C8 C9 1.4221(18) . ?
C8 C13 1.4419(18) . ?
C9 C10 1.3716(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.4179(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3715(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.4204(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.3826(19) . ?
C15 C16 1.3950(19) . ?
C15 C28 1.4071(19) . ?
C16 C17 1.3905(19) . ?
C17 C18 1.400(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.520(2) . ?
C21 C22 1.554(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.3799(19) . ?
C23 C24 1.389(2) . ?
C24 C25 1.404(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3934(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3968(19) . ?
C29 C30 1.4096(18) . ?
C29 C37 1.4213(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.4387(19) . ?
C30 C38 1.5055(19) . ?
C31 C32 1.4532(19) . ?
C32 C33 1.4254(19) . ?
C32 C37 1.4417(19) . ?
C33 C34 1.370(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.416(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.4221(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.392(2) . ?
C39 C40 1.394(2) . ?
C39 C52 1.403(3) . ?
C40 C41 1.396(2) . ?
C41 C42 1.400(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.405(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.514(3) . ?
C45 C46 1.545(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.519(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C52 1.379(2) . ?
C47 C48 1.386(3) . ?
C48 C49 1.408(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(2) . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.419(7) . ?
C2T C3T 1.3900 . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.3900 . ?
C5T H5TA 0.9500 . ?
C6T H6TA 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.481(9) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SC 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C7T H7TA 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
C1 Zr1 C2 96.83(6) . . ?
C1 Zr1 C31 125.99(5) . . ?
C2 Zr1 C31 119.71(5) . . ?
C1 Zr1 C7 125.10(5) . . ?
C2 Zr1 C7 121.79(5) . . ?
C31 Zr1 C7 68.95(4) . . ?
C1 Zr1 C30 131.52(5) . . ?
C2 Zr1 C30 87.04(5) . . ?
C31 Zr1 C30 33.37(4) . . ?
C7 Zr1 C30 91.09(4) . . ?
C1 Zr1 C6 91.91(6) . . ?
C2 Zr1 C6 134.74(5) . . ?
C31 Zr1 C6 88.68(4) . . ?
C7 Zr1 C6 33.22(4) . . ?
C30 Zr1 C6 118.85(4) . . ?
C1 Zr1 C8 131.14(5) . . ?
C2 Zr1 C8 89.23(5) . . ?
C31 Zr1 C8 90.43(4) . . ?
C7 Zr1 C8 33.36(4) . . ?
C30 Zr1 C8 97.09(4) . . ?
C6 Zr1 C8 53.56(4) . . ?
C1 Zr1 C32 92.51(5) . . ?
C2 Zr1 C32 132.56(5) . . ?
C31 Zr1 C32 33.51(4) . . ?
C7 Zr1 C32 88.14(4) . . ?
C30 Zr1 C32 53.78(4) . . ?
C6 Zr1 C32 91.01(4) . . ?
C8 Zr1 C32 118.10(4) . . ?
C1 Zr1 C29 101.33(5) . . ?
C2 Zr1 C29 79.42(5) . . ?
C31 Zr1 C29 54.59(4) . . ?
C7 Zr1 C29 121.49(4) . . ?
C30 Zr1 C29 31.85(4) . . ?
C6 Zr1 C29 141.81(4) . . ?
C8 Zr1 C29 127.37(4) . . ?
C32 Zr1 C29 53.14(4) . . ?
C1 Zr1 C5 79.08(5) . . ?
C2 Zr1 C5 107.29(5) . . ?
C31 Zr1 C5 119.69(4) . . ?
C7 Zr1 C5 54.44(4) . . ?
C30 Zr1 C5 145.38(4) . . ?
C6 Zr1 C5 31.70(4) . . ?
C8 Zr1 C5 53.11(4) . . ?
C32 Zr1 C5 120.14(4) . . ?
C29 Zr1 C5 173.22(4) . . ?
C1 Zr1 C13 100.66(5) . . ?
C2 Zr1 C13 82.48(5) . . ?
C31 Zr1 C13 121.00(4) . . ?
C7 Zr1 C13 54.23(4) . . ?
C30 Zr1 C13 127.67(4) . . ?
C6 Zr1 C13 52.26(4) . . ?
C8 Zr1 C13 32.08(4) . . ?
C32 Zr1 C13 140.90(4) . . ?
C29 Zr1 C13 152.94(4) . . ?
C5 Zr1 C13 31.27(4) . . ?
C1 Zr1 C37 80.12(5) . . ?
C2 Zr1 C37 104.63(5) . . ?
C31 Zr1 C37 54.38(4) . . ?
C7 Zr1 C37 119.43(4) . . ?
C30 Zr1 C37 52.51(4) . . ?
C6 Zr1 C37 120.62(4) . . ?
C8 Zr1 C37 144.65(4) . . ?
C32 Zr1 C37 32.04(4) . . ?
C29 Zr1 C37 31.34(4) . . ?
C5 Zr1 C37 143.55(4) . . ?
C13 Zr1 C37 172.75(4) . . ?
C4 Si1 C3 105.09(7) . . ?
C4 Si1 C31 113.96(7) . . ?
C3 Si1 C31 113.64(7) . . ?
C4 Si1 C7 112.98(7) . . ?
C3 Si1 C7 114.89(7) . . ?
C31 Si1 C7 96.58(6) . . ?
C27 N1 C16 108.46(11) . . ?
C27 N1 C12 125.49(11) . . ?
C16 N1 C12 125.73(11) . . ?
C51 N2 C40 108.40(12) . . ?
C51 N2 C36 124.88(13) . . ?
C40 N2 C36 126.26(13) . . ?
Zr1 C1 H1A 109.5 . . ?
Zr1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Zr1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Zr1 C2 H2A 109.5 . . ?
Zr1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Zr1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C13 108.28(12) . . ?
C6 C5 Zr1 71.81(8) . . ?
C13 C5 Zr1 76.02(7) . . ?
C6 C5 H5 125.9 . . ?
C13 C5 H5 125.9 . . ?
Zr1 C5 H5 118.2 . . ?
C5 C6 C7 110.00(12) . . ?
C5 C6 C14 121.56(13) . . ?
C7 C6 C14 128.36(12) . . ?
C5 C6 Zr1 76.49(8) . . ?
C7 C6 Zr1 71.35(7) . . ?
C14 C6 Zr1 121.51(10) . . ?
C6 C7 C8 105.23(11) . . ?
C6 C7 Si1 125.86(10) . . ?
C8 C7 Si1 124.86(10) . . ?
C6 C7 Zr1 75.43(7) . . ?
C8 C7 Zr1 75.54(7) . . ?
Si1 C7 Zr1 96.79(5) . . ?
C9 C8 C13 118.21(12) . . ?
C9 C8 C7 133.07(12) . . ?
C13 C8 C7 108.72(11) . . ?
C9 C8 Zr1 117.04(9) . . ?
C13 C8 Zr1 77.69(7) . . ?
C7 C8 Zr1 71.10(7) . . ?
C10 C9 C8 119.65(12) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.97(13) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 120.17(12) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 N1 121.36(12) . . ?
C11 C12 C13 119.50(12) . . ?
N1 C12 C13 119.14(12) . . ?
C5 C13 C12 131.96(12) . . ?
C5 C13 C8 107.64(11) . . ?
C12 C13 C8 120.38(12) . . ?
C5 C13 Zr1 72.70(7) . . ?
C12 C13 Zr1 123.45(9) . . ?
C8 C13 Zr1 70.23(7) . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 126.06(13) . . ?
C20 C15 C28 125.23(13) . . ?
C16 C15 C28 108.57(12) . . ?
C17 C16 C15 118.89(13) . . ?
C17 C16 N1 133.90(13) . . ?
C15 C16 N1 107.16(11) . . ?
C16 C17 C18 115.84(14) . . ?
C16 C17 H17 122.1 . . ?
C18 C17 H17 122.1 . . ?
C17 C18 C19 124.04(14) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C20 C19 C18 120.11(13) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C15 C20 C19 115.02(13) . . ?
C15 C20 C21 115.45(13) . . ?
C19 C20 C21 129.35(13) . . ?
C20 C21 C22 117.69(13) . . ?
C20 C21 H21A 107.9 . . ?
C22 C21 H21A 107.9 . . ?
C20 C21 H21B 107.9 . . ?
C22 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C21 117.21(13) . . ?
C23 C22 H22A 108.0 . . ?
C21 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C21 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C28 C23 C24 114.92(13) . . ?
C28 C23 C22 115.57(13) . . ?
C24 C23 C22 129.26(14) . . ?
C23 C24 C25 120.37(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 123.67(14) . . ?
C26 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C27 C26 C25 116.15(14) . . ?
C27 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
C26 C27 C28 118.68(13) . . ?
C26 C27 N1 133.99(13) . . ?
C28 C27 N1 107.30(12) . . ?
C23 C28 C27 126.21(13) . . ?
C23 C28 C15 125.27(13) . . ?
C27 C28 C15 108.51(12) . . ?
C30 C29 C37 108.44(12) . . ?
C30 C29 Zr1 71.20(7) . . ?
C37 C29 Zr1 76.47(8) . . ?
C30 C29 H29 125.8 . . ?
C37 C29 H29 125.8 . . ?
Zr1 C29 H29 118.4 . . ?
C29 C30 C31 109.99(12) . . ?
C29 C30 C38 122.66(12) . . ?
C31 C30 C38 127.33(12) . . ?
C29 C30 Zr1 76.95(8) . . ?
C31 C30 Zr1 71.48(7) . . ?
C38 C30 Zr1 117.35(9) . . ?
C30 C31 C32 105.34(11) . . ?
C30 C31 Si1 126.57(10) . . ?
C32 C31 Si1 124.47(10) . . ?
C30 C31 Zr1 75.15(7) . . ?
C32 C31 Zr1 76.08(7) . . ?
Si1 C31 Zr1 97.55(5) . . ?
C33 C32 C37 118.58(12) . . ?
C33 C32 C31 132.70(13) . . ?
C37 C32 C31 108.72(11) . . ?
C33 C32 Zr1 118.35(9) . . ?
C37 C32 Zr1 77.88(7) . . ?
C31 C32 Zr1 70.42(7) . . ?
C34 C33 C32 119.15(14) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 122.09(14) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 120.71(14) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 N2 121.55(13) . . ?
C35 C36 C37 119.03(13) . . ?
N2 C36 C37 119.41(13) . . ?
C29 C37 C36 132.23(13) . . ?
C29 C37 C32 107.39(12) . . ?
C36 C37 C32 120.35(12) . . ?
C29 C37 Zr1 72.19(7) . . ?
C36 C37 Zr1 124.16(9) . . ?
C32 C37 Zr1 70.08(7) . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 125.61(18) . . ?
C44 C39 C52 125.43(17) . . ?
C40 C39 C52 108.79(15) . . ?
C39 C40 C41 118.75(15) . . ?
C39 C40 N2 107.11(14) . . ?
C41 C40 N2 134.14(15) . . ?
C40 C41 C42 116.35(17) . . ?
C40 C41 H41 121.8 . . ?
C42 C41 H41 121.8 . . ?
C41 C42 C43 123.64(19) . . ?
C41 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
C44 C43 C42 120.26(16) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 115.34(17) . . ?
C43 C44 C45 129.23(18) . . ?
C39 C44 C45 115.3(2) . . ?
C44 C45 C46 118.05(17) . . ?
C44 C45 H45A 107.8 . . ?
C46 C45 H45A 107.8 . . ?
C44 C45 H45B 107.8 . . ?
C46 C45 H45B 107.8 . . ?
H45A C45 H45B 107.1 . . ?
C47 C46 C45 118.34(17) . . ?
C47 C46 H46A 107.7 . . ?
C45 C46 H46A 107.7 . . ?
C47 C46 H46B 107.7 . . ?
C45 C46 H46B 107.7 . . ?
H46A C46 H46B 107.1 . . ?
C52 C47 C48 115.34(18) . . ?
C52 C47 C46 114.94(19) . . ?
C48 C47 C46 129.69(18) . . ?
C47 C48 C49 119.92(17) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 123.85(19) . . ?
C50 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
C51 C50 C49 116.28(17) . . ?
C51 C50 H50 121.9 . . ?
C49 C50 H50 121.9 . . ?
C50 C51 C52 118.45(15) . . ?
C50 C51 N2 134.19(15) . . ?
C52 C51 N2 107.29(14) . . ?
C47 C52 C51 126.13(18) . . ?
C47 C52 C39 125.44(17) . . ?
C51 C52 C39 108.33(15) . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 120.0(5) . . ?
C6T C1T C7T 120.0(5) . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2TA 120.0 . . ?
C1T C2T H2TA 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3TA 120.0 . . ?
C2T C3T H3TA 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4TA 120.0 . . ?
C5T C4T H4TA 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5TA 120.0 . . ?
C6T C5T H5TA 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6TA 120.0 . . ?
C1T C6T H6TA 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 119.9(5) . . ?
C6S C1S C7S 120.1(5) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SC 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SC C7S H7SB 109.5 . . ?
C1S C7S H7SA 109.5 . . ?
H7SC C7S H7SA 109.5 . . ?
H7SB C7S H7SA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C1T C7T H7TA 109.5 . . ?
H7TB C7T H7TA 109.5 . . ?
H7TC C7T H7TA 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
C13 C5 C6 C7 -3.85(15) . . . . ?
Zr1 C5 C6 C7 64.05(9) . . . . ?
C13 C5 C6 C14 173.20(13) . . . . ?
Zr1 C5 C6 C14 -118.90(13) . . . . ?
C13 C5 C6 Zr1 -67.90(9) . . . . ?
C5 C6 C7 C8 2.89(15) . . . . ?
C14 C6 C7 C8 -173.90(14) . . . . ?
Zr1 C6 C7 C8 70.23(8) . . . . ?
C5 C6 C7 Si1 -155.21(10) . . . . ?
C14 C6 C7 Si1 28.0(2) . . . . ?
Zr1 C6 C7 Si1 -87.87(10) . . . . ?
C5 C6 C7 Zr1 -67.34(10) . . . . ?
C14 C6 C7 Zr1 115.87(15) . . . . ?
C4 Si1 C7 C6 -166.65(11) . . . . ?
C3 Si1 C7 C6 -46.08(14) . . . . ?
C31 Si1 C7 C6 73.82(12) . . . . ?
C4 Si1 C7 C8 39.37(13) . . . . ?
C3 Si1 C7 C8 159.94(11) . . . . ?
C31 Si1 C7 C8 -80.17(12) . . . . ?
C4 Si1 C7 Zr1 116.45(6) . . . . ?
C3 Si1 C7 Zr1 -122.98(6) . . . . ?
C31 Si1 C7 Zr1 -3.09(6) . . . . ?
C6 C7 C8 C9 -179.89(14) . . . . ?
Si1 C7 C8 C9 -21.5(2) . . . . ?
Zr1 C7 C8 C9 -109.74(15) . . . . ?
C6 C7 C8 C13 -0.87(14) . . . . ?
Si1 C7 C8 C13 157.51(10) . . . . ?
Zr1 C7 C8 C13 69.28(9) . . . . ?
C6 C7 C8 Zr1 -70.15(9) . . . . ?
Si1 C7 C8 Zr1 88.23(9) . . . . ?
C13 C8 C9 C10 1.01(19) . . . . ?
C7 C8 C9 C10 179.95(14) . . . . ?
Zr1 C8 C9 C10 91.13(14) . . . . ?
C8 C9 C10 C11 1.5(2) . . . . ?
C9 C10 C11 C12 -1.4(2) . . . . ?
C10 C11 C12 N1 179.15(12) . . . . ?
C10 C11 C12 C13 -1.3(2) . . . . ?
C27 N1 C12 C11 -128.72(14) . . . . ?
C16 N1 C12 C11 58.60(19) . . . . ?
C27 N1 C12 C13 51.69(18) . . . . ?
C16 N1 C12 C13 -120.99(14) . . . . ?
C6 C5 C13 C12 -175.13(13) . . . . ?
Zr1 C5 C13 C12 119.76(15) . . . . ?
C6 C5 C13 C8 3.20(15) . . . . ?
Zr1 C5 C13 C8 -61.91(9) . . . . ?
C6 C5 C13 Zr1 65.10(9) . . . . ?
C11 C12 C13 C5 -178.05(14) . . . . ?
N1 C12 C13 C5 1.6(2) . . . . ?
C11 C12 C13 C8 3.80(19) . . . . ?
N1 C12 C13 C8 -176.61(11) . . . . ?
C11 C12 C13 Zr1 -81.46(14) . . . . ?
N1 C12 C13 Zr1 98.14(13) . . . . ?
C9 C8 C13 C5 177.78(11) . . . . ?
C7 C8 C13 C5 -1.40(14) . . . . ?
Zr1 C8 C13 C5 63.52(9) . . . . ?
C9 C8 C13 C12 -3.66(18) . . . . ?
C7 C8 C13 C12 177.16(11) . . . . ?
Zr1 C8 C13 C12 -117.92(11) . . . . ?
C9 C8 C13 Zr1 114.26(11) . . . . ?
C7 C8 C13 Zr1 -64.92(9) . . . . ?
C20 C15 C16 C17 2.1(2) . . . . ?
C28 C15 C16 C17 178.06(12) . . . . ?
C20 C15 C16 N1 -175.72(13) . . . . ?
C28 C15 C16 N1 0.22(15) . . . . ?
C27 N1 C16 C17 -177.61(15) . . . . ?
C12 N1 C16 C17 -3.9(2) . . . . ?
C27 N1 C16 C15 -0.23(15) . . . . ?
C12 N1 C16 C15 173.49(12) . . . . ?
C15 C16 C17 C18 -1.3(2) . . . . ?
N1 C16 C17 C18 175.89(14) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C17 C18 C19 C20 1.8(2) . . . . ?
C16 C15 C20 C19 -0.9(2) . . . . ?
C28 C15 C20 C19 -176.22(13) . . . . ?
C16 C15 C20 C21 174.65(13) . . . . ?
C28 C15 C20 C21 -0.6(2) . . . . ?
C18 C19 C20 C15 -1.0(2) . . . . ?
C18 C19 C20 C21 -175.82(15) . . . . ?
C15 C20 C21 C22 14.4(2) . . . . ?
C19 C20 C21 C22 -170.80(15) . . . . ?
C20 C21 C22 C23 -22.8(2) . . . . ?
C21 C22 C23 C28 17.1(2) . . . . ?
C21 C22 C23 C24 -169.09(15) . . . . ?
C28 C23 C24 C25 -0.2(2) . . . . ?
C22 C23 C24 C25 -174.09(15) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
C24 C25 C26 C27 -1.0(2) . . . . ?
C25 C26 C27 C28 1.0(2) . . . . ?
C25 C26 C27 N1 178.52(15) . . . . ?
C16 N1 C27 C26 -177.56(15) . . . . ?
C12 N1 C27 C26 8.7(2) . . . . ?
C16 N1 C27 C28 0.15(15) . . . . ?
C12 N1 C27 C28 -173.59(12) . . . . ?
C24 C23 C28 C27 0.3(2) . . . . ?
C22 C23 C28 C27 175.02(14) . . . . ?
C24 C23 C28 C15 -178.35(13) . . . . ?
C22 C23 C28 C15 -3.6(2) . . . . ?
C26 C27 C28 C23 -0.7(2) . . . . ?
N1 C27 C28 C23 -178.83(13) . . . . ?
C26 C27 C28 C15 178.11(12) . . . . ?
N1 C27 C28 C15 -0.02(15) . . . . ?
C20 C15 C28 C23 -5.3(2) . . . . ?
C16 C15 C28 C23 178.70(13) . . . . ?
C20 C15 C28 C27 175.85(13) . . . . ?
C16 C15 C28 C27 -0.12(15) . . . . ?
C37 C29 C30 C31 -3.58(15) . . . . ?
Zr1 C29 C30 C31 64.45(9) . . . . ?
C37 C29 C30 C38 177.66(12) . . . . ?
Zr1 C29 C30 C38 -114.31(13) . . . . ?
C37 C29 C30 Zr1 -68.03(9) . . . . ?
C29 C30 C31 C32 2.72(15) . . . . ?
C38 C30 C31 C32 -178.60(13) . . . . ?
Zr1 C30 C31 C32 70.68(9) . . . . ?
C29 C30 C31 Si1 -156.39(10) . . . . ?
C38 C30 C31 Si1 22.3(2) . . . . ?
Zr1 C30 C31 Si1 -88.43(10) . . . . ?
C29 C30 C31 Zr1 -67.96(10) . . . . ?
C38 C30 C31 Zr1 110.72(14) . . . . ?
C4 Si1 C31 C30 -38.58(14) . . . . ?
C3 Si1 C31 C30 -158.94(12) . . . . ?
C7 Si1 C31 C30 80.20(12) . . . . ?
C4 Si1 C31 C32 166.08(11) . . . . ?
C3 Si1 C31 C32 45.71(13) . . . . ?
C7 Si1 C31 C32 -75.15(12) . . . . ?
C4 Si1 C31 Zr1 -115.66(6) . . . . ?
C3 Si1 C31 Zr1 123.97(6) . . . . ?
C7 Si1 C31 Zr1 3.11(6) . . . . ?
C30 C31 C32 C33 179.04(14) . . . . ?
Si1 C31 C32 C33 -21.3(2) . . . . ?
Zr1 C31 C32 C33 -110.95(16) . . . . ?
C30 C31 C32 C37 -0.86(14) . . . . ?
Si1 C31 C32 C37 158.81(10) . . . . ?
Zr1 C31 C32 C37 69.15(9) . . . . ?
C30 C31 C32 Zr1 -70.02(9) . . . . ?
Si1 C31 C32 Zr1 89.65(9) . . . . ?
C37 C32 C33 C34 0.6(2) . . . . ?
C31 C32 C33 C34 -179.30(15) . . . . ?
Zr1 C32 C33 C34 91.86(15) . . . . ?
C32 C33 C34 C35 1.2(2) . . . . ?
C33 C34 C35 C36 -0.8(2) . . . . ?
C34 C35 C36 N2 177.62(14) . . . . ?
C34 C35 C36 C37 -1.5(2) . . . . ?
C51 N2 C36 C35 -122.04(16) . . . . ?
C40 N2 C36 C35 49.2(2) . . . . ?
C51 N2 C36 C37 57.06(19) . . . . ?
C40 N2 C36 C37 -131.72(15) . . . . ?
C30 C29 C37 C36 -175.13(14) . . . . ?
Zr1 C29 C37 C36 120.32(15) . . . . ?
C30 C29 C37 C32 2.94(15) . . . . ?
Zr1 C29 C37 C32 -61.61(9) . . . . ?
C30 C29 C37 Zr1 64.55(9) . . . . ?
C35 C36 C37 C29 -178.87(14) . . . . ?
N2 C36 C37 C29 2.0(2) . . . . ?
C35 C36 C37 C32 3.3(2) . . . . ?
N2 C36 C37 C32 -175.85(12) . . . . ?
C35 C36 C37 Zr1 -82.16(16) . . . . ?
N2 C36 C37 Zr1 98.72(14) . . . . ?
C33 C32 C37 C29 178.83(12) . . . . ?
C31 C32 C37 C29 -1.26(15) . . . . ?
Zr1 C32 C37 C29 62.98(9) . . . . ?
C33 C32 C37 C36 -2.82(19) . . . . ?
C31 C32 C37 C36 177.09(12) . . . . ?
Zr1 C32 C37 C36 -118.68(12) . . . . ?
C33 C32 C37 Zr1 115.85(12) . . . . ?
C31 C32 C37 Zr1 -64.23(9) . . . . ?
C44 C39 C40 C41 -2.5(2) . . . . ?
C52 C39 C40 C41 -177.93(13) . . . . ?
C44 C39 C40 N2 176.94(14) . . . . ?
C52 C39 C40 N2 1.51(16) . . . . ?
C51 N2 C40 C39 -2.74(16) . . . . ?
C36 N2 C40 C39 -175.16(13) . . . . ?
C51 N2 C40 C41 176.58(16) . . . . ?
C36 N2 C40 C41 4.2(3) . . . . ?
C39 C40 C41 C42 1.1(2) . . . . ?
N2 C40 C41 C42 -178.13(15) . . . . ?
C40 C41 C42 C43 1.0(2) . . . . ?
C41 C42 C43 C44 -2.0(3) . . . . ?
C42 C43 C44 C39 0.8(2) . . . . ?
C42 C43 C44 C45 175.77(17) . . . . ?
C40 C39 C44 C43 1.5(2) . . . . ?
C52 C39 C44 C43 176.18(15) . . . . ?
C40 C39 C44 C45 -174.23(15) . . . . ?
C52 C39 C44 C45 0.5(2) . . . . ?
C43 C44 C45 C46 174.52(18) . . . . ?
C39 C44 C45 C46 -10.5(2) . . . . ?
C44 C45 C46 C47 18.8(3) . . . . ?
C45 C46 C47 C52 -16.6(3) . . . . ?
C45 C46 C47 C48 165.42(18) . . . . ?
C52 C47 C48 C49 -0.4(2) . . . . ?
C46 C47 C48 C49 177.59(19) . . . . ?
C47 C48 C49 C50 -0.6(3) . . . . ?
C48 C49 C50 C51 0.8(2) . . . . ?
C49 C50 C51 C52 0.0(2) . . . . ?
C49 C50 C51 N2 176.65(16) . . . . ?
C40 N2 C51 C50 -174.04(16) . . . . ?
C36 N2 C51 C50 -1.5(3) . . . . ?
C40 N2 C51 C52 2.92(16) . . . . ?
C36 N2 C51 C52 175.47(13) . . . . ?
C48 C47 C52 C51 1.2(2) . . . . ?
C46 C47 C52 C51 -177.08(16) . . . . ?
C48 C47 C52 C39 -174.76(15) . . . . ?
C46 C47 C52 C39 6.9(2) . . . . ?
C50 C51 C52 C47 -1.0(2) . . . . ?
N2 C51 C52 C47 -178.52(15) . . . . ?
C50 C51 C52 C39 175.54(13) . . . . ?
N2 C51 C52 C39 -1.98(17) . . . . ?
C44 C39 C52 C47 1.4(3) . . . . ?
C40 C39 C52 C47 176.86(15) . . . . ?
C44 C39 C52 C51 -175.15(15) . . . . ?
C40 C39 C52 C51 0.29(17) . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C7T C1T C2T C3T -179.3(5) . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C7T C1T C6T C5T 179.3(5) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S -179.7(5) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S 179.7(5) . . . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_pk1835
_database_code_depnum_ccdc_archive 'CCDC 2046387'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H50 N2 Si Zr, C7 H8'
_chemical_formula_sum            'C59 H58 N2 Si Zr'
_chemical_formula_weight         914.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8095(9)
_cell_length_b                   12.3878(9)
_cell_length_c                   16.4897(13)
_cell_angle_alpha                77.496(2)
_cell_angle_beta                 85.801(2)
_cell_angle_gamma                81.266(2)
_cell_volume                     2325.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.304
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3609
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32185
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         30.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14231
_reflns_number_gt                10209
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0675P)²] 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         14231
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Zr1 Zr 0.26701(2) 0.42297(2) 0.79834(2) 0.01765(7) Uani 1 1 d . . . . .
Si1 Si 0.25975(5) 0.49879(5) 0.97758(4) 0.01935(13) Uani 1 1 d . . . . .
N1 N -0.06647(16) 0.42809(16) 0.69033(11) 0.0204(4) Uani 1 1 d . . . . .
N1A N 0.60973(18) 0.26991(17) 0.71253(12) 0.0264(4) Uani 1 1 d . . . . .
C1 C -0.03135(19) 0.40336(19) 0.77387(14) 0.0206(4) Uani 1 1 d . . . . .
C2 C -0.0661(2) 0.3143(2) 0.82935(14) 0.0239(5) Uani 1 1 d . . . . .
H2A H -0.114751 0.269918 0.812068 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0302(2) 0.2875(2) 0.91262(15) 0.0252(5) Uani 1 1 d . . . . .
H3A H -0.054850 0.224627 0.949801 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0387(2) 0.3495(2) 0.94065(14) 0.0235(5) Uani 1 1 d . . . . .
H4A H 0.060478 0.330421 0.996840 0.028 Uiso 1 1 calc R U . . .
C5 C 0.07761(19) 0.44275(19) 0.88529(13) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.14756(19) 0.52510(18) 0.89659(13) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.14799(19) 0.60340(18) 0.81864(13) 0.0192(4) Uani 1 1 d . . . . .
C8 C 0.08917(19) 0.56747(19) 0.75995(13) 0.0194(4) Uani 1 1 d . . . . .
H8A H 0.071884 0.610968 0.702623 0.023 Uiso 1 1 calc R U . . .
C9 C 0.04163(18) 0.47003(18) 0.80026(13) 0.0188(4) Uani 1 1 d . . . . .
C10 C 0.2034(2) 0.70835(19) 0.79847(15) 0.0240(5) Uani 1 1 d . . . . .
H10A H 0.178395 0.753255 0.840359 0.036 Uiso 1 1 calc R U . . .
H10B H 0.180862 0.751473 0.743491 0.036 Uiso 1 1 calc R U . . .
H10C H 0.286955 0.688620 0.798424 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0655(2) 0.34949(19) 0.63989(14) 0.0213(4) Uani 1 1 d . . . . .
C12 C -0.0273(2) 0.2358(2) 0.65559(15) 0.0256(5) Uani 1 1 d . . . . .
H12A H 0.002580 0.198319 0.707787 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0339(2) 0.1781(2) 0.59325(16) 0.0281(5) Uani 1 1 d . . . . .
H13A H -0.007974 0.100125 0.603429 0.034 Uiso 1 1 calc R U . . .
C14 C -0.0775(2) 0.2312(2) 0.51559(15) 0.0268(5) Uani 1 1 d . . . . .
C15 C -0.1156(2) 0.3447(2) 0.50075(15) 0.0255(5) Uani 1 1 d . . . . .
H15A H -0.145844 0.381818 0.448577 0.031 Uiso 1 1 calc R U . . .
C16 C -0.1096(2) 0.4049(2) 0.56273(14) 0.0223(5) Uani 1 1 d . . . . .
C17 C -0.14182(19) 0.5210(2) 0.56597(14) 0.0214(4) Uani 1 1 d . . . . .
C18 C -0.1919(2) 0.6143(2) 0.50946(15) 0.0256(5) Uani 1 1 d . . . . .
H18A H -0.207269 0.607492 0.455186 0.031 Uiso 1 1 calc R U . . .
C19 C -0.2190(2) 0.7164(2) 0.53247(16) 0.0278(5) Uani 1 1 d . . . . .
C20 C -0.1986(2) 0.7231(2) 0.61442(16) 0.0267(5) Uani 1 1 d . . . . .
H20A H -0.220431 0.792379 0.631013 0.032 Uiso 1 1 calc R U . . .
C21 C -0.1482(2) 0.6328(2) 0.67169(15) 0.0242(5) Uani 1 1 d . . . . .
H21A H -0.135915 0.639211 0.726647 0.029 Uiso 1 1 calc R U . . .
C22 C -0.11608(19) 0.53221(19) 0.64576(14) 0.0208(4) Uani 1 1 d . . . . .
C23 C -0.0821(3) 0.1645(2) 0.44896(17) 0.0351(6) Uani 1 1 d . . . . .
H23A H -0.145070 0.199781 0.412402 0.053 Uiso 1 1 calc R U . . .
H23B H -0.094763 0.088137 0.475303 0.053 Uiso 1 1 calc R U . . .
H23C H -0.009432 0.162399 0.416201 0.053 Uiso 1 1 calc R U . . .
C24 C -0.2694(3) 0.8191(2) 0.47166(17) 0.0359(6) Uani 1 1 d . . . . .
H24A H -0.287053 0.797786 0.420597 0.054 Uiso 1 1 calc R U . . .
H24B H -0.214063 0.872464 0.458508 0.054 Uiso 1 1 calc R U . . .
H24C H -0.339926 0.853612 0.496437 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3145(2) 0.6274(2) 0.99013(15) 0.0267(5) Uani 1 1 d . . . . .
H25A H 0.384123 0.606527 1.022083 0.040 Uiso 1 1 calc R U . . .
H25B H 0.255965 0.671215 1.019668 0.040 Uiso 1 1 calc R U . . .
H25C H 0.332188 0.672186 0.935242 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2107(2) 0.4298(2) 1.08374(14) 0.0254(5) Uani 1 1 d . . . . .
H26A H 0.275453 0.380652 1.112008 0.038 Uiso 1 1 calc R U . . .
H26B H 0.150108 0.385776 1.079233 0.038 Uiso 1 1 calc R U . . .
H26C H 0.180932 0.486909 1.115723 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3296(2) 0.5270(2) 0.67810(14) 0.0225(5) Uani 1 1 d . . . . .
H27A H 0.292033 0.604251 0.672253 0.034 Uiso 1 1 calc R U . . .
H27B H 0.311162 0.496668 0.631238 0.034 Uiso 1 1 calc R U . . .
H27C H 0.412833 0.525050 0.678647 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2229(2) 0.2830(2) 0.74546(16) 0.0271(5) Uani 1 1 d . . . . .
H28A H 0.167376 0.312969 0.702040 0.041 Uiso 1 1 calc R U . . .
H28B H 0.189557 0.229072 0.789716 0.041 Uiso 1 1 calc R U . . .
H28C H 0.292534 0.245764 0.721538 0.041 Uiso 1 1 calc R U . . .
C1A C 0.5719(2) 0.3623(2) 0.75107(14) 0.0237(5) Uani 1 1 d . . . . .
C2A C 0.6165(2) 0.4608(2) 0.72655(15) 0.0261(5) Uani 1 1 d . . . . .
H2AA H 0.672495 0.468855 0.682096 0.031 Uiso 1 1 calc R U . . .
C3A C 0.5796(2) 0.5505(2) 0.76701(15) 0.0268(5) Uani 1 1 d . . . . .
H3AA H 0.610956 0.618281 0.748583 0.032 Uiso 1 1 calc R U . . .
C4A C 0.4997(2) 0.5423(2) 0.83223(14) 0.0228(5) Uani 1 1 d . . . . .
H4AA H 0.476510 0.603794 0.858391 0.027 Uiso 1 1 calc R U . . .
C5A C 0.45226(19) 0.44147(19) 0.86018(13) 0.0197(4) Uani 1 1 d . . . . .
C6A C 0.37029(19) 0.40509(19) 0.92686(13) 0.0210(4) Uani 1 1 d . . . . .
C7A C 0.3613(2) 0.29079(19) 0.92353(14) 0.0221(5) Uani 1 1 d . . . . .
C8A C 0.4287(2) 0.26089(19) 0.85600(14) 0.0229(5) Uani 1 1 d . . . . .
H8AA H 0.441376 0.185070 0.842290 0.028 Uiso 1 1 calc R U . . .
C9A C 0.48804(19) 0.35101(19) 0.81787(14) 0.0217(5) Uani 1 1 d . . . . .
C10A C 0.2958(2) 0.2095(2) 0.98247(15) 0.0289(5) Uani 1 1 d . . . . .
H10D H 0.348666 0.143078 1.006215 0.043 Uiso 1 1 calc R U . . .
H10E H 0.237309 0.187772 0.952378 0.043 Uiso 1 1 calc R U . . .
H10F H 0.258727 0.244666 1.027238 0.043 Uiso 1 1 calc R U . . .
C11A C 0.6755(2) 0.1711(2) 0.74922(16) 0.0259(5) Uani 1 1 d . . . . .
C12A C 0.7168(2) 0.1371(2) 0.82902(16) 0.0274(5) Uani 1 1 d . . . . .
H12B H 0.698450 0.182622 0.868967 0.033 Uiso 1 1 calc R U . . .
C13A C 0.7852(2) 0.0349(2) 0.84828(17) 0.0314(6) Uani 1 1 d . . . . .
H13B H 0.814174 0.010640 0.902433 0.038 Uiso 1 1 calc R U . . .
C14A C 0.8133(2) -0.0342(2) 0.79054(18) 0.0333(6) Uani 1 1 d . . . . .
C15A C 0.7705(2) 0.0003(2) 0.71193(18) 0.0336(6) Uani 1 1 d . . . . .
H15B H 0.788807 -0.046032 0.672462 0.040 Uiso 1 1 calc R U . . .
C16A C 0.7005(2) 0.1024(2) 0.69016(16) 0.0287(5) Uani 1 1 d . . . . .
C17A C 0.6450(2) 0.1617(2) 0.61504(16) 0.0307(6) Uani 1 1 d . . . . .
C18A C 0.6345(3) 0.1354(2) 0.53782(17) 0.0363(6) Uani 1 1 d . . . . .
H18B H 0.670238 0.065482 0.527195 0.044 Uiso 1 1 calc R U . . .
C19A C 0.5727(3) 0.2102(2) 0.47726(17) 0.0376(6) Uani 1 1 d . . . . .
C20A C 0.5218(3) 0.3139(2) 0.49353(16) 0.0369(6) Uani 1 1 d . . . . .
H20B H 0.480309 0.365886 0.451124 0.044 Uiso 1 1 calc R U . . .
C21A C 0.5299(2) 0.3431(2) 0.56932(16) 0.0327(6) Uani 1 1 d . . . . .
H21B H 0.494670 0.413514 0.579341 0.039 Uiso 1 1 calc R U . . .
C22A C 0.5916(2) 0.2653(2) 0.63014(15) 0.0284(5) Uani 1 1 d . . . . .
C23A C 0.8892(3) -0.1457(2) 0.8135(2) 0.0459(8) Uani 1 1 d . . . . .
H23D H 0.955267 -0.147929 0.773975 0.069 Uiso 1 1 calc R U . . .
H23E H 0.845361 -0.206110 0.811560 0.069 Uiso 1 1 calc R U . . .
H23F H 0.916108 -0.154980 0.869747 0.069 Uiso 1 1 calc R U . . .
C24A C 0.5584(3) 0.1818(3) 0.39458(18) 0.0510(8) Uani 1 1 d . . . . .
H24D H 0.600595 0.107693 0.393109 0.076 Uiso 1 1 calc R U . . .
H24E H 0.588412 0.237444 0.349875 0.076 Uiso 1 1 calc R U . . .
H24F H 0.476866 0.181738 0.386979 0.076 Uiso 1 1 calc R U . . .
C1S C 0.2514(3) -0.0277(3) 0.8521(2) 0.0499(8) Uani 1 1 d . . . . .
C2S C 0.3081(3) -0.0697(3) 0.9213(2) 0.0541(9) Uani 1 1 d . . . . .
H2SA H 0.267003 -0.087164 0.973039 0.065 Uiso 1 1 calc R U . . .
C3S C 0.4265(4) -0.0881(3) 0.9181(3) 0.0663(11) Uani 1 1 d . . . . .
H3SA H 0.465481 -0.115830 0.968400 0.080 Uiso 1 1 calc R U . . .
C4S C 0.4905(3) -0.0672(3) 0.8432(3) 0.0638(10) Uani 1 1 d . . . . .
H4SA H 0.571890 -0.081703 0.841385 0.077 Uiso 1 1 calc R U . . .
C5S C 0.4313(4) -0.0250(3) 0.7728(2) 0.0642(11) Uani 1 1 d . . . . .
H5SA H 0.472050 -0.007547 0.720939 0.077 Uiso 1 1 calc R U . . .
C6S C 0.3112(3) -0.0071(3) 0.7757(2) 0.0527(9) Uani 1 1 d . . . . .
H6SA H 0.270860 0.019095 0.725894 0.063 Uiso 1 1 calc R U . . .
C7S C 0.1225(3) -0.0040(3) 0.8572(3) 0.0709(12) Uani 1 1 d . . . . .
H7SA H 0.092928 -0.054389 0.905753 0.106 Uiso 1 1 calc R U . . .
H7SB H 0.091766 -0.015804 0.806673 0.106 Uiso 1 1 calc R U . . .
H7SC H 0.098816 0.073534 0.862539 0.106 Uiso 1 1 calc R U . . .


_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 C28 2.244(2) . ?
Zr1 C27 2.260(2) . ?
Zr1 C6A 2.474(2) . ?
Zr1 C6 2.495(2) . ?
Zr1 C7 2.527(2) . ?
Zr1 C5A 2.541(2) . ?
Zr1 C7A 2.550(2) . ?
Zr1 C8 2.565(2) . ?
Zr1 C5 2.576(2) . ?
Zr1 C8A 2.619(2) . ?
Zr1 C9 2.636(2) . ?
Zr1 C9A 2.646(2) . ?
Si1 C25 1.864(2) . ?
Si1 C26 1.866(2) . ?
Si1 C6A 1.884(2) . ?
Si1 C6 1.893(2) . ?
N1 C22 1.404(3) . ?
N1 C11 1.409(3) . ?
N1 C1 1.423(3) . ?
N1A C11A 1.388(3) . ?
N1A C22A 1.405(3) . ?
N1A C1A 1.425(3) . ?
C1 C2 1.366(3) . ?
C1 C9 1.429(3) . ?
C2 C3 1.421(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4A 0.9500 . ?
C5 C9 1.449(3) . ?
C5 C6 1.456(3) . ?
C6 C7 1.433(3) . ?
C7 C8 1.413(3) . ?
C7 C10 1.506(3) . ?
C8 C9 1.421(3) . ?
C8 H8A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.386(3) . ?
C11 C16 1.404(3) . ?
C12 C13 1.386(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.403(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(3) . ?
C14 C23 1.520(3) . ?
C15 C16 1.401(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.442(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.412(3) . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.412(3) . ?
C19 C24 1.511(3) . ?
C20 C21 1.386(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1A C2A 1.371(3) . ?
C1A C9A 1.424(3) . ?
C2A C3A 1.414(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.375(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.419(3) . ?
C4A H4AA 0.9500 . ?
C5A C9A 1.440(3) . ?
C5A C6A 1.453(3) . ?
C6A C7A 1.449(3) . ?
C7A C8A 1.404(3) . ?
C7A C10A 1.503(3) . ?
C8A C9A 1.414(3) . ?
C8A H8AA 1.0000 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.392(4) . ?
C11A C16A 1.414(3) . ?
C12A C13A 1.381(3) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.404(4) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.381(4) . ?
C14A C23A 1.518(4) . ?
C15A C16A 1.394(4) . ?
C15A H15B 0.9500 . ?
C16A C17A 1.443(4) . ?
C17A C18A 1.399(4) . ?
C17A C22A 1.407(4) . ?
C18A C19A 1.375(4) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.405(4) . ?
C19A C24A 1.507(4) . ?
C20A C21A 1.388(4) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.393(4) . ?
C21A H21B 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C1S C2S 1.330(5) . ?
C1S C6S 1.392(5) . ?
C1S C7S 1.506(5) . ?
C2S C3S 1.381(5) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.396(6) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.361(5) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.401(5) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
C28 Zr1 C27 97.44(9) . . ?
C28 Zr1 C6A 126.67(8) . . ?
C27 Zr1 C6A 119.44(8) . . ?
C28 Zr1 C6 127.64(8) . . ?
C27 Zr1 C6 116.98(8) . . ?
C6A Zr1 C6 69.69(7) . . ?
C28 Zr1 C7 130.91(8) . . ?
C27 Zr1 C7 84.89(8) . . ?
C6A Zr1 C7 92.00(7) . . ?
C6 Zr1 C7 33.15(7) . . ?
C28 Zr1 C5A 129.47(8) . . ?
C27 Zr1 C5A 87.33(8) . . ?
C6A Zr1 C5A 33.65(7) . . ?
C6 Zr1 C5A 92.34(7) . . ?
C7 Zr1 C5A 99.59(7) . . ?
C28 Zr1 C7A 93.21(8) . . ?
C27 Zr1 C7A 135.59(8) . . ?
C6A Zr1 C7A 33.48(7) . . ?
C6 Zr1 C7A 88.41(7) . . ?
C7 Zr1 C7A 118.88(7) . . ?
C5A Zr1 C7A 53.92(7) . . ?
C28 Zr1 C8 99.90(8) . . ?
C27 Zr1 C8 78.82(8) . . ?
C6A Zr1 C8 122.70(7) . . ?
C6 Zr1 C8 54.83(7) . . ?
C7 Zr1 C8 32.21(7) . . ?
C5A Zr1 C8 130.15(7) . . ?
C7A Zr1 C8 141.19(7) . . ?
C28 Zr1 C5 94.33(8) . . ?
C27 Zr1 C5 131.99(8) . . ?
C6A Zr1 C5 88.19(7) . . ?
C6 Zr1 C5 33.31(7) . . ?
C7 Zr1 C5 53.52(7) . . ?
C5A Zr1 C5 119.10(7) . . ?
C7A Zr1 C5 89.61(7) . . ?
C8 Zr1 C5 53.30(7) . . ?
C28 Zr1 C8A 78.44(8) . . ?
C27 Zr1 C8A 109.85(8) . . ?
C6A Zr1 C8A 54.44(7) . . ?
C6 Zr1 C8A 119.45(7) . . ?
C7 Zr1 C8A 146.44(7) . . ?
C5A Zr1 C8A 53.21(7) . . ?
C7A Zr1 C8A 31.48(7) . . ?
C8 Zr1 C8A 171.28(7) . . ?
C5 Zr1 C8A 118.09(7) . . ?
C28 Zr1 C9 79.78(8) . . ?
C27 Zr1 C9 105.46(8) . . ?
C6A Zr1 C9 119.94(7) . . ?
C6 Zr1 C9 54.69(7) . . ?
C7 Zr1 C9 52.92(7) . . ?
C5A Zr1 C9 147.01(7) . . ?
C7A Zr1 C9 118.85(7) . . ?
C8 Zr1 C9 31.66(7) . . ?
C5 Zr1 C9 32.25(6) . . ?
C8A Zr1 C9 140.38(7) . . ?
C28 Zr1 C9A 98.16(8) . . ?
C27 Zr1 C9A 83.62(8) . . ?
C6A Zr1 C9A 54.31(7) . . ?
C6 Zr1 C9A 122.46(7) . . ?
C7 Zr1 C9A 130.64(7) . . ?
C5A Zr1 C9A 32.14(7) . . ?
C7A Zr1 C9A 52.16(7) . . ?
C8 Zr1 C9A 156.22(7) . . ?
C5 Zr1 C9A 140.15(7) . . ?
C8A Zr1 C9A 31.16(7) . . ?
C9 Zr1 C9A 170.84(7) . . ?
C25 Si1 C26 105.97(11) . . ?
C25 Si1 C6A 112.37(11) . . ?
C26 Si1 C6A 113.07(11) . . ?
C25 Si1 C6 113.93(11) . . ?
C26 Si1 C6 114.21(11) . . ?
C6A Si1 C6 97.45(10) . . ?
C22 N1 C11 107.80(18) . . ?
C22 N1 C1 126.56(19) . . ?
C11 N1 C1 125.47(19) . . ?
C11A N1A C22A 108.5(2) . . ?
C11A N1A C1A 125.4(2) . . ?
C22A N1A C1A 125.9(2) . . ?
C2 C1 N1 120.1(2) . . ?
C2 C1 C9 119.4(2) . . ?
N1 C1 C9 120.6(2) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C9 118.6(2) . . ?
C4 C5 C6 132.6(2) . . ?
C9 C5 C6 108.74(19) . . ?
C4 C5 Zr1 121.64(15) . . ?
C9 C5 Zr1 76.17(12) . . ?
C6 C5 Zr1 70.30(12) . . ?
C7 C6 C5 105.41(18) . . ?
C7 C6 Si1 125.72(17) . . ?
C5 C6 Si1 124.37(16) . . ?
C7 C6 Zr1 74.63(12) . . ?
C5 C6 Zr1 76.39(12) . . ?
Si1 C6 Zr1 95.80(9) . . ?
C8 C7 C6 109.98(19) . . ?
C8 C7 C10 123.1(2) . . ?
C6 C7 C10 126.9(2) . . ?
C8 C7 Zr1 75.38(12) . . ?
C6 C7 Zr1 72.22(12) . . ?
C10 C7 Zr1 118.28(15) . . ?
C7 C8 C9 108.72(19) . . ?
C7 C8 Zr1 72.41(12) . . ?
C9 C8 Zr1 76.94(13) . . ?
C7 C8 H8A 125.2 . . ?
C9 C8 H8A 125.2 . . ?
Zr1 C8 H8A 125.2 . . ?
C8 C9 C1 133.3(2) . . ?
C8 C9 C5 106.96(19) . . ?
C1 C9 C5 119.8(2) . . ?
C8 C9 Zr1 71.40(12) . . ?
C1 C9 Zr1 123.50(15) . . ?
C5 C9 Zr1 71.58(12) . . ?
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 C16 120.9(2) . . ?
C12 C11 N1 130.3(2) . . ?
C16 C11 N1 108.8(2) . . ?
C13 C12 C11 118.3(2) . . ?
C13 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C12 C13 C14 122.1(2) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 C23 120.8(2) . . ?
C13 C14 C23 120.1(2) . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 C17 132.7(2) . . ?
C11 C16 C17 107.50(19) . . ?
C18 C17 C22 119.7(2) . . ?
C18 C17 C16 133.4(2) . . ?
C22 C17 C16 106.8(2) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 118.6(2) . . ?
C18 C19 C24 121.1(2) . . ?
C20 C19 C24 120.3(2) . . ?
C21 C20 C19 122.8(2) . . ?
C21 C20 H20A 118.6 . . ?
C19 C20 H20A 118.6 . . ?
C20 C21 C22 117.6(2) . . ?
C20 C21 H21A 121.2 . . ?
C22 C21 H21A 121.2 . . ?
C21 C22 N1 129.8(2) . . ?
C21 C22 C17 120.9(2) . . ?
N1 C22 C17 109.04(19) . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Zr1 C27 H27A 109.5 . . ?
Zr1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Zr1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Zr1 C28 H28A 109.5 . . ?
Zr1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Zr1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2A C1A C9A 119.3(2) . . ?
C2A C1A N1A 121.4(2) . . ?
C9A C1A N1A 119.3(2) . . ?
C1A C2A C3A 120.4(2) . . ?
C1A C2A H2AA 119.8 . . ?
C3A C2A H2AA 119.8 . . ?
C4A C3A C2A 121.9(2) . . ?
C4A C3A H3AA 119.0 . . ?
C2A C3A H3AA 119.0 . . ?
C3A C4A C5A 119.5(2) . . ?
C3A C4A H4AA 120.2 . . ?
C5A C4A H4AA 120.2 . . ?
C4A C5A C9A 118.6(2) . . ?
C4A C5A C6A 133.3(2) . . ?
C9A C5A C6A 108.1(2) . . ?
C4A C5A Zr1 118.10(15) . . ?
C9A C5A Zr1 77.95(13) . . ?
C6A C5A Zr1 70.64(12) . . ?
C7A C6A C5A 105.41(19) . . ?
C7A C6A Si1 124.86(17) . . ?
C5A C6A Si1 125.99(17) . . ?
C7A C6A Zr1 76.14(12) . . ?
C5A C6A Zr1 75.72(12) . . ?
Si1 C6A Zr1 96.73(9) . . ?
C8A C7A C6A 109.7(2) . . ?
C8A C7A C10A 122.0(2) . . ?
C6A C7A C10A 128.2(2) . . ?
C8A C7A Zr1 76.96(13) . . ?
C6A C7A Zr1 70.39(12) . . ?
C10A C7A Zr1 121.15(16) . . ?
C7A C8A C9A 108.4(2) . . ?
C7A C8A Zr1 71.55(13) . . ?
C9A C8A Zr1 75.50(13) . . ?
C7A C8A H8AA 125.5 . . ?
C9A C8A H8AA 125.5 . . ?
Zr1 C8A H8AA 125.5 . . ?
C8A C9A C1A 131.6(2) . . ?
C8A C9A C5A 108.2(2) . . ?
C1A C9A C5A 120.2(2) . . ?
C8A C9A Zr1 73.34(13) . . ?
C1A C9A Zr1 123.15(15) . . ?
C5A C9A Zr1 69.90(12) . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1A C11A C12A 130.1(2) . . ?
N1A C11A C16A 108.7(2) . . ?
C12A C11A C16A 121.2(2) . . ?
C13A C12A C11A 117.9(2) . . ?
C13A C12A H12B 121.0 . . ?
C11A C12A H12B 121.0 . . ?
C12A C13A C14A 122.2(3) . . ?
C12A C13A H13B 118.9 . . ?
C14A C13A H13B 118.9 . . ?
C15A C14A C13A 119.2(2) . . ?
C15A C14A C23A 119.9(3) . . ?
C13A C14A C23A 120.9(3) . . ?
C14A C15A C16A 120.4(3) . . ?
C14A C15A H15B 119.8 . . ?
C16A C15A H15B 119.8 . . ?
C15A C16A C11A 119.1(3) . . ?
C15A C16A C17A 133.8(2) . . ?
C11A C16A C17A 107.1(2) . . ?
C18A C17A C22A 119.3(3) . . ?
C18A C17A C16A 133.7(3) . . ?
C22A C17A C16A 106.9(2) . . ?
C19A C18A C17A 120.3(3) . . ?
C19A C18A H18B 119.8 . . ?
C17A C18A H18B 119.8 . . ?
C18A C19A C20A 119.1(3) . . ?
C18A C19A C24A 120.8(3) . . ?
C20A C19A C24A 120.0(3) . . ?
C21A C20A C19A 122.4(3) . . ?
C21A C20A H20B 118.8 . . ?
C19A C20A H20B 118.8 . . ?
C20A C21A C22A 117.5(3) . . ?
C20A C21A H21B 121.3 . . ?
C22A C21A H21B 121.3 . . ?
C21A C22A N1A 129.9(2) . . ?
C21A C22A C17A 121.4(2) . . ?
N1A C22A C17A 108.7(2) . . ?
C14A C23A H23D 109.5 . . ?
C14A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C14A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C19A C24A H24D 109.5 . . ?
C19A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C19A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C2S C1S C6S 120.0(4) . . ?
C2S C1S C7S 119.5(4) . . ?
C6S C1S C7S 120.5(4) . . ?
C1S C2S C3S 120.3(4) . . ?
C1S C2S H2SA 119.9 . . ?
C3S C2S H2SA 119.9 . . ?
C2S C3S C4S 121.9(4) . . ?
C2S C3S H3SA 119.0 . . ?
C4S C3S H3SA 119.0 . . ?
C5S C4S C3S 117.1(4) . . ?
C5S C4S H4SA 121.4 . . ?
C3S C4S H4SA 121.4 . . ?
C4S C5S C6S 121.1(4) . . ?
C4S C5S H5SA 119.5 . . ?
C6S C5S H5SA 119.5 . . ?
C1S C6S C5S 119.5(3) . . ?
C1S C6S H6SA 120.2 . . ?
C5S C6S H6SA 120.2 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 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
C22 N1 C1 C2 129.6(2) . . . . ?
C11 N1 C1 C2 -45.1(3) . . . . ?
C22 N1 C1 C9 -51.3(3) . . . . ?
C11 N1 C1 C9 134.0(2) . . . . ?
N1 C1 C2 C3 179.0(2) . . . . ?
C9 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C9 0.6(3) . . . . ?
C3 C4 C5 C6 178.1(2) . . . . ?
C3 C4 C5 Zr1 -90.3(2) . . . . ?
C4 C5 C6 C7 -175.1(2) . . . . ?
C9 C5 C6 C7 2.5(2) . . . . ?
Zr1 C5 C6 C7 69.54(14) . . . . ?
C4 C5 C6 Si1 27.6(4) . . . . ?
C9 C5 C6 Si1 -154.80(16) . . . . ?
Zr1 C5 C6 Si1 -87.73(16) . . . . ?
C4 C5 C6 Zr1 115.3(3) . . . . ?
C9 C5 C6 Zr1 -67.07(15) . . . . ?
C25 Si1 C6 C7 38.5(2) . . . . ?
C26 Si1 C6 C7 160.48(18) . . . . ?
C6A Si1 C6 C7 -80.0(2) . . . . ?
C25 Si1 C6 C5 -168.81(18) . . . . ?
C26 Si1 C6 C5 -46.8(2) . . . . ?
C6A Si1 C6 C5 72.6(2) . . . . ?
C25 Si1 C6 Zr1 113.73(10) . . . . ?
C26 Si1 C6 Zr1 -124.30(10) . . . . ?
C6A Si1 C6 Zr1 -4.83(10) . . . . ?
C5 C6 C7 C8 -4.3(2) . . . . ?
Si1 C6 C7 C8 152.58(17) . . . . ?
Zr1 C6 C7 C8 66.51(16) . . . . ?
C5 C6 C7 C10 176.8(2) . . . . ?
Si1 C6 C7 C10 -26.4(3) . . . . ?
Zr1 C6 C7 C10 -112.4(2) . . . . ?
C5 C6 C7 Zr1 -70.79(14) . . . . ?
Si1 C6 C7 Zr1 86.07(16) . . . . ?
C6 C7 C8 C9 4.6(3) . . . . ?
C10 C7 C8 C9 -176.5(2) . . . . ?
Zr1 C7 C8 C9 69.04(16) . . . . ?
C6 C7 C8 Zr1 -64.49(15) . . . . ?
C10 C7 C8 Zr1 114.5(2) . . . . ?
C7 C8 C9 C1 175.1(2) . . . . ?
Zr1 C8 C9 C1 -118.9(3) . . . . ?
C7 C8 C9 C5 -2.9(2) . . . . ?
Zr1 C8 C9 C5 63.18(15) . . . . ?
C7 C8 C9 Zr1 -66.04(15) . . . . ?
C2 C1 C9 C8 -177.9(2) . . . . ?
N1 C1 C9 C8 3.0(4) . . . . ?
C2 C1 C9 C5 -0.1(3) . . . . ?
N1 C1 C9 C5 -179.25(19) . . . . ?
C2 C1 C9 Zr1 86.5(2) . . . . ?
N1 C1 C9 Zr1 -92.6(2) . . . . ?
C4 C5 C9 C8 178.2(2) . . . . ?
C6 C5 C9 C8 0.2(2) . . . . ?
Zr1 C5 C9 C8 -63.06(15) . . . . ?
C4 C5 C9 C1 -0.1(3) . . . . ?
C6 C5 C9 C1 -178.1(2) . . . . ?
Zr1 C5 C9 C1 118.66(19) . . . . ?
C4 C5 C9 Zr1 -118.8(2) . . . . ?
C6 C5 C9 Zr1 63.25(15) . . . . ?
C22 N1 C11 C12 -179.0(2) . . . . ?
C1 N1 C11 C12 -3.4(4) . . . . ?
C22 N1 C11 C16 2.5(3) . . . . ?
C1 N1 C11 C16 178.1(2) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
N1 C11 C12 C13 -178.4(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C12 C13 C14 C23 179.5(2) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C23 C14 C15 C16 -179.4(2) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C14 C15 C16 C17 -179.9(2) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
N1 C11 C16 C15 178.8(2) . . . . ?
C12 C11 C16 C17 179.8(2) . . . . ?
N1 C11 C16 C17 -1.5(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C11 C16 C17 C18 -178.4(3) . . . . ?
C15 C16 C17 C22 179.5(3) . . . . ?
C11 C16 C17 C22 -0.1(3) . . . . ?
C22 C17 C18 C19 -1.8(4) . . . . ?
C16 C17 C18 C19 176.3(3) . . . . ?
C17 C18 C19 C20 -2.1(4) . . . . ?
C17 C18 C19 C24 178.0(2) . . . . ?
C18 C19 C20 C21 2.8(4) . . . . ?
C24 C19 C20 C21 -177.2(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 N1 -178.4(2) . . . . ?
C20 C21 C22 C17 -4.5(3) . . . . ?
C11 N1 C22 C21 171.8(2) . . . . ?
C1 N1 C22 C21 -3.7(4) . . . . ?
C11 N1 C22 C17 -2.6(2) . . . . ?
C1 N1 C22 C17 -178.1(2) . . . . ?
C18 C17 C22 C21 5.3(3) . . . . ?
C16 C17 C22 C21 -173.3(2) . . . . ?
C18 C17 C22 N1 -179.7(2) . . . . ?
C16 C17 C22 N1 1.7(3) . . . . ?
C11A N1A C1A C2A 109.4(3) . . . . ?
C22A N1A C1A C2A -67.4(3) . . . . ?
C11A N1A C1A C9A -68.9(3) . . . . ?
C22A N1A C1A C9A 114.2(3) . . . . ?
C9A C1A C2A C3A -0.1(4) . . . . ?
N1A C1A C2A C3A -178.5(2) . . . . ?
C1A C2A C3A C4A 0.8(4) . . . . ?
C2A C3A C4A C5A -0.1(4) . . . . ?
C3A C4A C5A C9A -1.2(3) . . . . ?
C3A C4A C5A C6A 178.3(2) . . . . ?
C3A C4A C5A Zr1 -92.4(2) . . . . ?
C4A C5A C6A C7A -178.3(2) . . . . ?
C9A C5A C6A C7A 1.3(2) . . . . ?
Zr1 C5A C6A C7A 70.94(14) . . . . ?
C4A C5A C6A Si1 22.8(4) . . . . ?
C9A C5A C6A Si1 -157.62(16) . . . . ?
Zr1 C5A C6A Si1 -87.97(16) . . . . ?
C4A C5A C6A Zr1 110.8(3) . . . . ?
C9A C5A C6A Zr1 -69.65(15) . . . . ?
C25 Si1 C6A C7A 167.35(18) . . . . ?
C26 Si1 C6A C7A 47.4(2) . . . . ?
C6 Si1 C6A C7A -72.9(2) . . . . ?
C25 Si1 C6A C5A -37.7(2) . . . . ?
C26 Si1 C6A C5A -157.57(18) . . . . ?
C6 Si1 C6A C5A 82.1(2) . . . . ?
C25 Si1 C6A Zr1 -114.87(10) . . . . ?
C26 Si1 C6A Zr1 125.22(10) . . . . ?
C6 Si1 C6A Zr1 4.88(10) . . . . ?
C5A C6A C7A C8A -3.1(2) . . . . ?
Si1 C6A C7A C8A 156.10(17) . . . . ?
Zr1 C6A C7A C8A 67.52(16) . . . . ?
C5A C6A C7A C10A 174.6(2) . . . . ?
Si1 C6A C7A C10A -26.2(3) . . . . ?
Zr1 C6A C7A C10A -114.7(2) . . . . ?
C5A C6A C7A Zr1 -70.63(14) . . . . ?
Si1 C6A C7A Zr1 88.58(16) . . . . ?
C6A C7A C8A C9A 3.8(3) . . . . ?
C10A C7A C8A C9A -174.1(2) . . . . ?
Zr1 C7A C8A C9A 67.09(16) . . . . ?
C6A C7A C8A Zr1 -63.31(15) . . . . ?
C10A C7A C8A Zr1 118.8(2) . . . . ?
C7A C8A C9A C1A 175.7(2) . . . . ?
Zr1 C8A C9A C1A -119.8(3) . . . . ?
C7A C8A C9A C5A -2.9(3) . . . . ?
Zr1 C8A C9A C5A 61.59(15) . . . . ?
C7A C8A C9A Zr1 -64.49(16) . . . . ?
C2A C1A C9A C8A -179.6(2) . . . . ?
N1A C1A C9A C8A -1.2(4) . . . . ?
C2A C1A C9A C5A -1.2(3) . . . . ?
N1A C1A C9A C5A 177.2(2) . . . . ?
C2A C1A C9A Zr1 83.4(3) . . . . ?
N1A C1A C9A Zr1 -98.2(2) . . . . ?
C4A C5A C9A C8A -179.4(2) . . . . ?
C6A C5A C9A C8A 0.9(2) . . . . ?
Zr1 C5A C9A C8A -63.80(16) . . . . ?
C4A C5A C9A C1A 1.8(3) . . . . ?
C6A C5A C9A C1A -177.8(2) . . . . ?
Zr1 C5A C9A C1A 117.4(2) . . . . ?
C4A C5A C9A Zr1 -115.61(19) . . . . ?
C6A C5A C9A Zr1 64.75(14) . . . . ?
C22A N1A C11A C12A 179.1(2) . . . . ?
C1A N1A C11A C12A 1.8(4) . . . . ?
C22A N1A C11A C16A 0.3(3) . . . . ?
C1A N1A C11A C16A -177.0(2) . . . . ?
N1A C11A C12A C13A -177.3(2) . . . . ?
C16A C11A C12A C13A 1.4(4) . . . . ?
C11A C12A C13A C14A -0.2(4) . . . . ?
C12A C13A C14A C15A -0.6(4) . . . . ?
C12A C13A C14A C23A 179.6(2) . . . . ?
C13A C14A C15A C16A 0.2(4) . . . . ?
C23A C14A C15A C16A 180.0(2) . . . . ?
C14A C15A C16A C11A 1.0(4) . . . . ?
C14A C15A C16A C17A 178.9(3) . . . . ?
N1A C11A C16A C15A 177.1(2) . . . . ?
C12A C11A C16A C15A -1.8(4) . . . . ?
N1A C11A C16A C17A -1.3(3) . . . . ?
C12A C11A C16A C17A 179.7(2) . . . . ?
C15A C16A C17A C18A 5.1(5) . . . . ?
C11A C16A C17A C18A -176.8(3) . . . . ?
C15A C16A C17A C22A -176.3(3) . . . . ?
C11A C16A C17A C22A 1.9(3) . . . . ?
C22A C17A C18A C19A 0.1(4) . . . . ?
C16A C17A C18A C19A 178.7(3) . . . . ?
C17A C18A C19A C20A 0.9(4) . . . . ?
C17A C18A C19A C24A -178.6(3) . . . . ?
C18A C19A C20A C21A -1.1(4) . . . . ?
C24A C19A C20A C21A 178.4(3) . . . . ?
C19A C20A C21A C22A 0.2(4) . . . . ?
C20A C21A C22A N1A -177.0(3) . . . . ?
C20A C21A C22A C17A 0.9(4) . . . . ?
C11A N1A C22A C21A 179.0(3) . . . . ?
C1A N1A C22A C21A -3.8(4) . . . . ?
C11A N1A C22A C17A 0.9(3) . . . . ?
C1A N1A C22A C17A 178.2(2) . . . . ?
C18A C17A C22A C21A -1.0(4) . . . . ?
C16A C17A C22A C21A -179.9(2) . . . . ?
C18A C17A C22A N1A 177.2(2) . . . . ?
C16A C17A C22A N1A -1.7(3) . . . . ?
C6S C1S C2S C3S 3.0(5) . . . . ?
C7S C1S C2S C3S -177.6(3) . . . . ?
C1S C2S C3S C4S -2.1(6) . . . . ?
C2S C3S C4S C5S 1.5(6) . . . . ?
C3S C4S C5S C6S -2.0(6) . . . . ?
C2S C1S C6S C5S -3.4(5) . . . . ?
C7S C1S C6S C5S 177.2(3) . . . . ?
C4S C5S C6S C1S 3.0(5) . . . . ?

_refine_diff_density_max         1.022
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_pk2216
_database_code_depnum_ccdc_archive 'CCDC 2046389'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H74 N2 Si Zr, 0.5(C7 H8), 0.5(C6 H14)'
_chemical_formula_sum            'C70.50 H85 N2 Si Zr'
_chemical_formula_weight         1079.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.9493(6)
_cell_length_b                   24.3226(10)
_cell_length_c                   19.1054(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.8610(10)
_cell_angle_gamma                90
_cell_volume                     6096.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2906
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83706
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18638
_reflns_number_gt                12872
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0550P)²+0.3632P] 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         18638
_refine_ls_number_parameters     659
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.52576(2) 0.24767(2) 0.51088(2) 0.01672(5) Uani 1 1 d . . . . .
Si1 Si 0.35031(4) 0.26302(2) 0.34292(3) 0.02203(11) Uani 1 1 d . . . . .
N1 N 0.40946(11) 0.29353(6) 0.69890(8) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.36525(13) 0.26802(7) 0.62802(9) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.29986(14) 0.22451(7) 0.62002(10) 0.0207(4) Uani 1 1 d . . . . .
H2A H 0.285812 0.211191 0.662280 0.025 Uiso 1 1 calc R U . . .
C3 C 0.25292(14) 0.19906(7) 0.55018(10) 0.0220(4) Uani 1 1 d . . . . .
H3A H 0.209081 0.168522 0.546703 0.026 Uiso 1 1 calc R U . . .
C4 C 0.26922(13) 0.21741(7) 0.48756(10) 0.0206(4) Uani 1 1 d . . . . .
H4A H 0.236819 0.199937 0.441017 0.025 Uiso 1 1 calc R U . . .
C5 C 0.33516(13) 0.26293(7) 0.49283(10) 0.0178(3) Uani 1 1 d . . . . .
C6 C 0.36232(13) 0.29312(7) 0.43630(10) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.42835(14) 0.33667(7) 0.47624(10) 0.0215(4) Uani 1 1 d . . . . .
C8 C 0.44697(13) 0.33179(7) 0.55307(10) 0.0195(3) Uani 1 1 d . . . . .
H8A H 0.485250 0.358965 0.591740 0.023 Uiso 1 1 calc R U . . .
C9 C 0.38651(13) 0.28774(7) 0.56455(10) 0.0178(3) Uani 1 1 d . . . . .
C10 C 0.47195(17) 0.38326(8) 0.44419(12) 0.0299(4) Uani 1 1 d . . . . .
H10A H 0.416703 0.407665 0.415434 0.045 Uiso 1 1 calc R U . . .
H10B H 0.506726 0.368307 0.411607 0.045 Uiso 1 1 calc R U . . .
H10C H 0.520715 0.404044 0.484749 0.045 Uiso 1 1 calc R U . . .
C11 C 0.40219(13) 0.34955(7) 0.71438(10) 0.0200(4) Uani 1 1 d . . . . .
C12 C 0.36360(14) 0.39254(7) 0.66563(11) 0.0220(4) Uani 1 1 d . . . . .
H12A H 0.332816 0.385844 0.613801 0.026 Uiso 1 1 calc R U . . .
C13 C 0.37053(15) 0.44620(7) 0.69378(11) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.41028(16) 0.45396(8) 0.77130(12) 0.0315(5) Uani 1 1 d . . . . .
H14A H 0.414969 0.490262 0.790523 0.038 Uiso 1 1 calc R U . . .
C15 C 0.44279(15) 0.41055(8) 0.82055(12) 0.0297(4) Uani 1 1 d . . . . .
H15A H 0.466216 0.416848 0.872719 0.036 Uiso 1 1 calc R U . . .
C16 C 0.44069(13) 0.35717(8) 0.79238(10) 0.0225(4) Uani 1 1 d . . . . .
C17 C 0.46948(13) 0.30366(8) 0.82567(10) 0.0214(4) Uani 1 1 d . . . . .
C18 C 0.51190(14) 0.28431(8) 0.89851(10) 0.0262(4) Uani 1 1 d . . . . .
H18A H 0.524405 0.308916 0.939263 0.031 Uiso 1 1 calc R U . . .
C19 C 0.53564(15) 0.22916(9) 0.91107(11) 0.0267(4) Uani 1 1 d . . . . .
H19A H 0.564640 0.216454 0.960860 0.032 Uiso 1 1 calc R U . . .
C20 C 0.51811(14) 0.19116(8) 0.85220(10) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.47370(13) 0.20999(7) 0.77931(10) 0.0212(4) Uani 1 1 d . . . . .
H21A H 0.460119 0.185258 0.738599 0.025 Uiso 1 1 calc R U . . .
C22 C 0.44958(13) 0.26551(7) 0.76705(10) 0.0193(3) Uani 1 1 d . . . . .
C23 C 0.33443(17) 0.49415(8) 0.63849(13) 0.0317(5) Uani 1 1 d . . . . .
C24 C 0.3654(2) 0.54995(9) 0.67591(16) 0.0552(7) Uani 1 1 d . . . . .
H24A H 0.346822 0.578971 0.638083 0.083 Uiso 1 1 calc R U . . .
H24B H 0.439174 0.550565 0.702061 0.083 Uiso 1 1 calc R U . . .
H24C H 0.329961 0.556134 0.711598 0.083 Uiso 1 1 calc R U . . .
C25 C 0.3813(2) 0.48939(9) 0.57675(15) 0.0444(6) Uani 1 1 d . . . . .
H25A H 0.360164 0.520947 0.543105 0.067 Uiso 1 1 calc R U . . .
H25B H 0.357833 0.455343 0.548728 0.067 Uiso 1 1 calc R U . . .
H25C H 0.455774 0.488840 0.598994 0.067 Uiso 1 1 calc R U . . .
C26 C 0.21758(18) 0.49217(9) 0.60309(14) 0.0421(6) Uani 1 1 d . . . . .
H26A H 0.194382 0.522113 0.566936 0.063 Uiso 1 1 calc R U . . .
H26B H 0.186940 0.496309 0.641974 0.063 Uiso 1 1 calc R U . . .
H26C H 0.196999 0.456826 0.577821 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5408(6) 0.1316(3) 0.8687(5) 0.0256(16) Uani 0.782(7) 1 d . . P A 1
C28 C 0.6476(4) 0.1235(3) 0.9304(5) 0.0435(12) Uani 0.782(7) 1 d . U P A 1
H28A H 0.700787 0.138306 0.912987 0.065 Uiso 0.782(7) 1 calc R U P A 1
H28B H 0.659728 0.084175 0.941172 0.065 Uiso 0.782(7) 1 calc R U P A 1
H28C H 0.648989 0.142822 0.975757 0.065 Uiso 0.782(7) 1 calc R U P A 1
C29 C 0.5445(4) 0.09922(14) 0.80041(18) 0.0536(12) Uani 0.782(7) 1 d . U P A 1
H29A H 0.592741 0.116896 0.780278 0.080 Uiso 0.782(7) 1 calc R U P A 1
H29B H 0.476577 0.098708 0.762281 0.080 Uiso 0.782(7) 1 calc R U P A 1
H29C H 0.566712 0.061446 0.815216 0.080 Uiso 0.782(7) 1 calc R U P A 1
C30 C 0.4612(3) 0.10496(17) 0.8973(3) 0.0583(13) Uani 0.782(7) 1 d . . P A 1
H30A H 0.479115 0.066321 0.909539 0.088 Uiso 0.782(7) 1 calc R U P A 1
H30B H 0.393806 0.107151 0.858666 0.088 Uiso 0.782(7) 1 calc R U P A 1
H30C H 0.460067 0.124412 0.941909 0.088 Uiso 0.782(7) 1 calc R U P A 1
C27' C 0.558(2) 0.1251(11) 0.8634(18) 0.018(4) Uani 0.218(7) 1 d . . P A 2
C28' C 0.6266(19) 0.1176(13) 0.9361(19) 0.0435(12) Uani 0.218(7) 1 d . U P A 2
H28G H 0.589569 0.119089 0.971362 0.065 Uiso 0.218(7) 1 calc R U P A 2
H28H H 0.678219 0.146706 0.947806 0.065 Uiso 0.218(7) 1 calc R U P A 2
H28I H 0.659952 0.081713 0.939665 0.065 Uiso 0.218(7) 1 calc R U P A 2
C29' C 0.6121(15) 0.1113(5) 0.8099(7) 0.0536(12) Uani 0.218(7) 1 d . U P A 2
H29G H 0.671487 0.135408 0.819123 0.080 Uiso 0.218(7) 1 calc R U P A 2
H29H H 0.565646 0.116651 0.758757 0.080 Uiso 0.218(7) 1 calc R U P A 2
H29I H 0.634625 0.072915 0.816762 0.080 Uiso 0.218(7) 1 calc R U P A 2
C30' C 0.4579(11) 0.0943(5) 0.8472(11) 0.055(4) Uani 0.218(7) 1 d . . P A 2
H30G H 0.415587 0.113126 0.871617 0.083 Uiso 0.218(7) 1 calc R U P A 2
H30H H 0.471674 0.056690 0.866273 0.083 Uiso 0.218(7) 1 calc R U P A 2
H30I H 0.421819 0.093371 0.793379 0.083 Uiso 0.218(7) 1 calc R U P A 2
C31 C 0.34894(17) 0.31574(10) 0.27075(11) 0.0350(5) Uani 1 1 d . . . . .
H31A H 0.371922 0.298787 0.232672 0.052 Uiso 1 1 calc R U . . .
H31B H 0.394676 0.346101 0.294388 0.052 Uiso 1 1 calc R U . . .
H31C H 0.279520 0.329846 0.247524 0.052 Uiso 1 1 calc R U . . .
C32 C 0.23402(15) 0.22047(10) 0.29953(11) 0.0327(5) Uani 1 1 d . . . . .
H32A H 0.228714 0.210971 0.248502 0.049 Uiso 1 1 calc R U . . .
H32B H 0.173571 0.241335 0.298763 0.049 Uiso 1 1 calc R U . . .
H32C H 0.238645 0.186723 0.328534 0.049 Uiso 1 1 calc R U . . .
C33 C 0.67004(15) 0.29483(8) 0.56760(11) 0.0264(4) Uani 1 1 d . . . . .
H33A H 0.725682 0.269016 0.590946 0.040 Uiso 1 1 calc R U . . .
H33B H 0.660136 0.318851 0.605758 0.040 Uiso 1 1 calc R U . . .
H33C H 0.687153 0.317166 0.530805 0.040 Uiso 1 1 calc R U . . .
C34 C 0.53872(15) 0.18742(8) 0.60343(11) 0.0274(4) Uani 1 1 d . . . . .
H34A H 0.594252 0.161522 0.607700 0.041 Uiso 1 1 calc R U . . .
H34B H 0.474533 0.167165 0.592362 0.041 Uiso 1 1 calc R U . . .
H34C H 0.553009 0.207389 0.650428 0.041 Uiso 1 1 calc R U . . .
N1A N 0.82705(11) 0.18203(6) 0.50155(8) 0.0182(3) Uani 1 1 d . . . . .
C1A C 0.75228(13) 0.21879(7) 0.45659(9) 0.0172(3) Uani 1 1 d . . . . .
C2A C 0.78110(14) 0.26530(7) 0.42799(10) 0.0198(3) Uani 1 1 d . . . . .
H2AA H 0.851475 0.272632 0.438379 0.024 Uiso 1 1 calc R U . . .
C3A C 0.70773(14) 0.30233(7) 0.38343(10) 0.0207(4) Uani 1 1 d . . . . .
H3AA H 0.730049 0.334758 0.365869 0.025 Uiso 1 1 calc R U . . .
C4A C 0.60538(14) 0.29288(7) 0.36476(10) 0.0204(4) Uani 1 1 d . . . . .
H4AA H 0.557414 0.318353 0.334534 0.025 Uiso 1 1 calc R U . . .
C5A C 0.57159(13) 0.24441(7) 0.39119(9) 0.0170(3) Uani 1 1 d . . . . .
C6A C 0.47126(13) 0.22133(7) 0.37717(9) 0.0185(3) Uani 1 1 d . . . . .
C7A C 0.48723(13) 0.17003(7) 0.41744(10) 0.0188(3) Uani 1 1 d . . . . .
C8A C 0.59217(13) 0.16367(7) 0.45831(9) 0.0177(3) Uani 1 1 d . . . . .
H8AA H 0.624034 0.130242 0.487418 0.021 Uiso 1 1 calc R U . . .
C9A C 0.64643(13) 0.20794(7) 0.44017(9) 0.0162(3) Uani 1 1 d . . . . .
C10A C 0.40976(15) 0.12683(8) 0.41694(11) 0.0262(4) Uani 1 1 d . . . . .
H10D H 0.382440 0.110377 0.367268 0.039 Uiso 1 1 calc R U . . .
H10E H 0.354138 0.143740 0.429779 0.039 Uiso 1 1 calc R U . . .
H10F H 0.442241 0.098258 0.453460 0.039 Uiso 1 1 calc R U . . .
C11A C 0.83088(13) 0.12513(7) 0.49257(10) 0.0182(3) Uani 1 1 d . . . . .
C12A C 0.76427(13) 0.09143(7) 0.43860(10) 0.0202(4) Uani 1 1 d . . . . .
H12B H 0.709351 0.106890 0.399234 0.024 Uiso 1 1 calc R U . . .
C13A C 0.77968(14) 0.03442(7) 0.44337(10) 0.0221(4) Uani 1 1 d . . . . .
C14A C 0.86558(15) 0.01364(8) 0.50007(11) 0.0269(4) Uani 1 1 d . . . . .
H14B H 0.876579 -0.024962 0.503312 0.032 Uiso 1 1 calc R U . . .
C15A C 0.93443(15) 0.04727(8) 0.55113(11) 0.0259(4) Uani 1 1 d . . . . .
H15B H 0.992790 0.031976 0.587686 0.031 Uiso 1 1 calc R U . . .
C16A C 0.91760(13) 0.10397(7) 0.54862(10) 0.0203(4) Uani 1 1 d . . . . .
C17A C 0.97049(13) 0.15035(7) 0.59244(10) 0.0194(3) Uani 1 1 d . . . . .
C18A C 1.05932(14) 0.15652(8) 0.65404(10) 0.0221(4) Uani 1 1 d . . . . .
H18B H 1.098737 0.125256 0.676289 0.027 Uiso 1 1 calc R U . . .
C19A C 1.08954(14) 0.20863(8) 0.68247(10) 0.0218(4) Uani 1 1 d . . . . .
H19B H 1.150205 0.212533 0.724206 0.026 Uiso 1 1 calc R U . . .
C20A C 1.03281(13) 0.25597(7) 0.65119(10) 0.0198(3) Uani 1 1 d . . . . .
C21A C 0.94300(13) 0.24992(7) 0.59089(10) 0.0193(3) Uani 1 1 d . . . . .
H21B H 0.902417 0.281104 0.569867 0.023 Uiso 1 1 calc R U . . .
C22A C 0.91341(13) 0.19795(7) 0.56183(9) 0.0182(3) Uani 1 1 d . . . . .
C23A C 0.70163(15) -0.00498(7) 0.39088(11) 0.0263(4) Uani 1 1 d . . . . .
C24A C 0.6281(2) 0.02483(10) 0.32347(15) 0.0535(8) Uani 1 1 d . . . . .
H24D H 0.590265 0.052755 0.340374 0.080 Uiso 1 1 calc R U . . .
H24E H 0.580244 -0.001724 0.291427 0.080 Uiso 1 1 calc R U . . .
H24F H 0.666782 0.042570 0.295421 0.080 Uiso 1 1 calc R U . . .
C25A C 0.6404(2) -0.03241(11) 0.43472(16) 0.0526(7) Uani 1 1 d . . . . .
H25D H 0.602537 -0.004301 0.451266 0.079 Uiso 1 1 calc R U . . .
H25E H 0.687196 -0.051445 0.478145 0.079 Uiso 1 1 calc R U . . .
H25F H 0.592544 -0.058982 0.402708 0.079 Uiso 1 1 calc R U . . .
C26A C 0.75593(18) -0.05015(9) 0.36201(13) 0.0373(5) Uani 1 1 d . . . . .
H26D H 0.705225 -0.075669 0.330365 0.056 Uiso 1 1 calc R U . . .
H26E H 0.802934 -0.070222 0.404264 0.056 Uiso 1 1 calc R U . . .
H26F H 0.794191 -0.033320 0.333008 0.056 Uiso 1 1 calc R U . . .
C27A C 1.06723(14) 0.31428(8) 0.68055(10) 0.0232(4) Uani 1 1 d . . . . .
C28A C 0.98415(16) 0.34165(9) 0.70541(12) 0.0327(5) Uani 1 1 d . . . . .
H28D H 1.004961 0.379250 0.722214 0.049 Uiso 1 1 calc R U . . .
H28E H 0.975007 0.320477 0.746323 0.049 Uiso 1 1 calc R U . . .
H28F H 0.919778 0.342591 0.663447 0.049 Uiso 1 1 calc R U . . .
C29A C 1.16778(15) 0.31457(8) 0.74610(10) 0.0275(4) Uani 1 1 d . . . . .
H29D H 1.220709 0.296414 0.731370 0.041 Uiso 1 1 calc R U . . .
H29E H 1.158902 0.294867 0.788226 0.041 Uiso 1 1 calc R U . . .
H29F H 1.188129 0.352605 0.760684 0.041 Uiso 1 1 calc R U . . .
C30A C 1.08262(18) 0.34833(9) 0.61755(11) 0.0365(5) Uani 1 1 d . . . . .
H30D H 1.134155 0.330666 0.600780 0.055 Uiso 1 1 calc R U . . .
H30E H 1.105457 0.385406 0.635751 0.055 Uiso 1 1 calc R U . . .
H30F H 1.018077 0.350653 0.575888 0.055 Uiso 1 1 calc R U . . .


_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 C33 2.2491(19) . ?
Zr1 C34 2.2561(19) . ?
Zr1 C6A 2.4889(17) . ?
Zr1 C6 2.4986(17) . ?
Zr1 C7 2.5218(17) . ?
Zr1 C7A 2.5278(17) . ?
Zr1 C5A 2.5762(16) . ?
Zr1 C8 2.5778(17) . ?
Zr1 C8A 2.5832(17) . ?
Zr1 C5 2.5889(17) . ?
Zr1 C9 2.6697(17) . ?
Zr1 C9A 2.6715(16) . ?
Si1 C32 1.865(2) . ?
Si1 C31 1.878(2) . ?
Si1 C6 1.8824(18) . ?
Si1 C6A 1.8848(18) . ?
N1 C11 1.405(2) . ?
N1 C22 1.406(2) . ?
N1 C1 1.425(2) . ?
C1 C2 1.371(2) . ?
C1 C9 1.426(2) . ?
C2 C3 1.414(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.366(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.421(2) . ?
C4 H4A 0.9500 . ?
C5 C9 1.445(2) . ?
C5 C6 1.459(2) . ?
C6 C7 1.441(3) . ?
C7 C8 1.406(3) . ?
C7 C10 1.511(3) . ?
C8 C9 1.426(2) . ?
C8 H8A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.382(3) . ?
C11 C16 1.414(3) . ?
C12 C13 1.402(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.407(3) . ?
C13 C23 1.539(3) . ?
C14 C15 1.384(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.402(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.444(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.407(2) . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.411(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.395(3) . ?
C20 C27 1.493(9) . ?
C20 C27' 1.69(3) . ?
C21 C22 1.392(3) . ?
C21 H21A 0.9500 . ?
C23 C24 1.526(3) . ?
C23 C25 1.535(3) . ?
C23 C26 1.539(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.537(9) . ?
C27 C29 1.539(9) . ?
C27 C28 1.567(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27' C28' 1.41(4) . ?
C27' C29' 1.50(3) . ?
C27' C30' 1.52(3) . ?
C28' H28G 0.9800 . ?
C28' H28H 0.9800 . ?
C28' H28I 0.9800 . ?
C29' H29G 0.9800 . ?
C29' H29H 0.9800 . ?
C29' H29I 0.9800 . ?
C30' H30G 0.9800 . ?
C30' H30H 0.9800 . ?
C30' H30I 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1A C11A 1.398(2) . ?
N1A C22A 1.409(2) . ?
N1A C1A 1.420(2) . ?
C1A C2A 1.375(2) . ?
C1A C9A 1.426(2) . ?
C2A C3A 1.411(2) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.368(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.424(2) . ?
C4A H4AA 0.9500 . ?
C5A C9A 1.445(2) . ?
C5A C6A 1.446(2) . ?
C6A C7A 1.443(2) . ?
C7A C8A 1.414(2) . ?
C7A C10A 1.505(2) . ?
C8A C9A 1.425(2) . ?
C8A H8AA 1.0000 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.396(2) . ?
C11A C16A 1.412(2) . ?
C12A C13A 1.401(2) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.408(3) . ?
C13A C23A 1.539(3) . ?
C14A C15A 1.381(3) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.397(2) . ?
C15A H15B 0.9500 . ?
C16A C17A 1.448(2) . ?
C17A C18A 1.397(2) . ?
C17A C22A 1.414(2) . ?
C18A C19A 1.387(3) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.410(3) . ?
C19A H19B 0.9500 . ?
C20A C21A 1.392(2) . ?
C20A C27A 1.541(3) . ?
C21A C22A 1.386(2) . ?
C21A H21B 0.9500 . ?
C23A C24A 1.529(3) . ?
C23A C25A 1.537(3) . ?
C23A C26A 1.539(3) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C29A 1.530(3) . ?
C27A C30A 1.535(3) . ?
C27A C28A 1.545(3) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
C33 Zr1 C34 97.66(8) . . ?
C33 Zr1 C6A 122.49(6) . . ?
C34 Zr1 C6A 123.54(7) . . ?
C33 Zr1 C6 122.88(7) . . ?
C34 Zr1 C6 123.30(7) . . ?
C6A Zr1 C6 68.11(6) . . ?
C33 Zr1 C7 90.16(7) . . ?
C34 Zr1 C7 130.99(6) . . ?
C6A Zr1 C7 90.12(6) . . ?
C6 Zr1 C7 33.35(6) . . ?
C33 Zr1 C7A 131.45(6) . . ?
C34 Zr1 C7A 90.54(7) . . ?
C6A Zr1 C7A 33.42(6) . . ?
C6 Zr1 C7A 89.65(6) . . ?
C7 Zr1 C7A 119.31(6) . . ?
C33 Zr1 C5A 89.55(6) . . ?
C34 Zr1 C5A 134.24(6) . . ?
C6A Zr1 C5A 33.12(5) . . ?
C6 Zr1 C5A 87.76(5) . . ?
C7 Zr1 C5A 93.87(6) . . ?
C7A Zr1 C5A 53.67(5) . . ?
C33 Zr1 C8 81.45(6) . . ?
C34 Zr1 C8 101.52(6) . . ?
C6A Zr1 C8 120.74(6) . . ?
C6 Zr1 C8 54.82(6) . . ?
C7 Zr1 C8 31.99(6) . . ?
C7A Zr1 C8 143.39(6) . . ?
C5A Zr1 C8 124.24(5) . . ?
C33 Zr1 C8A 102.14(6) . . ?
C34 Zr1 C8A 81.21(6) . . ?
C6A Zr1 C8A 54.71(5) . . ?
C6 Zr1 C8A 120.43(6) . . ?
C7 Zr1 C8A 144.03(6) . . ?
C7A Zr1 C8A 32.10(5) . . ?
C5A Zr1 C8A 53.18(5) . . ?
C8 Zr1 C8A 175.24(6) . . ?
C33 Zr1 C5 134.54(6) . . ?
C34 Zr1 C5 90.16(6) . . ?
C6A Zr1 C5 87.62(6) . . ?
C6 Zr1 C5 33.26(5) . . ?
C7 Zr1 C5 53.46(6) . . ?
C7A Zr1 C5 92.91(5) . . ?
C5A Zr1 C5 116.07(5) . . ?
C8 Zr1 C5 53.15(5) . . ?
C8A Zr1 C5 123.32(5) . . ?
C33 Zr1 C9 106.11(6) . . ?
C34 Zr1 C9 79.11(6) . . ?
C6A Zr1 C9 118.67(6) . . ?
C6 Zr1 C9 54.24(5) . . ?
C7 Zr1 C9 52.41(5) . . ?
C7A Zr1 C9 122.42(5) . . ?
C5A Zr1 C9 141.67(5) . . ?
C8 Zr1 C9 31.47(5) . . ?
C8A Zr1 C9 147.33(5) . . ?
C5 Zr1 C9 31.85(5) . . ?
C33 Zr1 C9A 79.26(6) . . ?
C34 Zr1 C9A 105.36(6) . . ?
C6A Zr1 C9A 54.06(5) . . ?
C6 Zr1 C9A 118.77(5) . . ?
C7 Zr1 C9A 123.62(5) . . ?
C7A Zr1 C9A 52.55(5) . . ?
C5A Zr1 C9A 31.90(5) . . ?
C8 Zr1 C9A 148.65(5) . . ?
C8A Zr1 C9A 31.41(5) . . ?
C5 Zr1 C9A 141.21(5) . . ?
C9 Zr1 C9A 172.69(5) . . ?
C32 Si1 C31 105.21(10) . . ?
C32 Si1 C6 114.90(9) . . ?
C31 Si1 C6 113.94(9) . . ?
C32 Si1 C6A 113.37(9) . . ?
C31 Si1 C6A 114.00(9) . . ?
C6 Si1 C6A 95.70(8) . . ?
C11 N1 C22 108.02(14) . . ?
C11 N1 C1 125.67(15) . . ?
C22 N1 C1 125.19(14) . . ?
C2 C1 N1 119.91(15) . . ?
C2 C1 C9 119.17(16) . . ?
N1 C1 C9 120.91(15) . . ?
C1 C2 C3 121.35(17) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 121.46(17) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 119.26(16) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C9 119.54(16) . . ?
C4 C5 C6 131.64(16) . . ?
C9 C5 C6 108.80(15) . . ?
C4 C5 Zr1 120.57(12) . . ?
C9 C5 Zr1 77.16(10) . . ?
C6 C5 Zr1 69.97(9) . . ?
C7 C6 C5 104.96(15) . . ?
C7 C6 Si1 128.53(13) . . ?
C5 C6 Si1 122.97(13) . . ?
C7 C6 Zr1 74.21(10) . . ?
C5 C6 Zr1 76.77(10) . . ?
Si1 C6 Zr1 97.96(7) . . ?
C8 C7 C6 110.42(15) . . ?
C8 C7 C10 121.97(17) . . ?
C6 C7 C10 127.59(17) . . ?
C8 C7 Zr1 76.20(10) . . ?
C6 C7 Zr1 72.44(10) . . ?
C10 C7 Zr1 119.68(12) . . ?
C7 C8 C9 108.36(16) . . ?
C7 C8 Zr1 71.81(10) . . ?
C9 C8 Zr1 77.82(10) . . ?
C7 C8 H8A 125.3 . . ?
C9 C8 H8A 125.3 . . ?
Zr1 C8 H8A 125.3 . . ?
C1 C9 C8 133.50(16) . . ?
C1 C9 C5 119.13(15) . . ?
C8 C9 C5 107.25(15) . . ?
C1 C9 Zr1 126.34(11) . . ?
C8 C9 Zr1 70.71(9) . . ?
C5 C9 Zr1 70.99(9) . . ?
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 N1 129.14(16) . . ?
C12 C11 C16 122.18(16) . . ?
N1 C11 C16 108.67(16) . . ?
C11 C12 C13 119.04(18) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C12 C13 C14 118.68(18) . . ?
C12 C13 C23 118.57(18) . . ?
C14 C13 C23 122.75(17) . . ?
C15 C14 C13 122.30(18) . . ?
C15 C14 H14A 118.9 . . ?
C13 C14 H14A 118.9 . . ?
C14 C15 C16 119.10(18) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C15 C16 C11 118.47(18) . . ?
C15 C16 C17 134.36(18) . . ?
C11 C16 C17 107.17(15) . . ?
C18 C17 C22 118.24(18) . . ?
C18 C17 C16 134.67(17) . . ?
C22 C17 C16 107.07(16) . . ?
C19 C18 C17 119.70(17) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 122.03(18) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 118.59(18) . . ?
C21 C20 C27 121.3(4) . . ?
C19 C20 C27 120.0(4) . . ?
C21 C20 C27' 117.0(11) . . ?
C19 C20 C27' 124.1(11) . . ?
C22 C21 C20 119.09(17) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 N1 128.54(16) . . ?
C21 C22 C17 122.32(17) . . ?
N1 C22 C17 109.04(16) . . ?
C24 C23 C25 107.50(19) . . ?
C24 C23 C26 108.81(19) . . ?
C25 C23 C26 108.9(2) . . ?
C24 C23 C13 112.21(19) . . ?
C25 C23 C13 110.17(17) . . ?
C26 C23 C13 109.19(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 C30 110.9(5) . . ?
C20 C27 C29 112.6(6) . . ?
C30 C27 C29 108.8(6) . . ?
C20 C27 C28 111.1(6) . . ?
C30 C27 C28 107.2(6) . . ?
C29 C27 C28 106.0(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28' C27' C29' 108(2) . . ?
C28' C27' C30' 114(2) . . ?
C29' C27' C30' 113(2) . . ?
C28' C27' C20 109(2) . . ?
C29' C27' C20 110.2(16) . . ?
C30' C27' C20 101.7(16) . . ?
C27' C28' H28G 109.5 . . ?
C27' C28' H28H 109.5 . . ?
H28G C28' H28H 109.5 . . ?
C27' C28' H28I 109.5 . . ?
H28G C28' H28I 109.5 . . ?
H28H C28' H28I 109.5 . . ?
C27' C29' H29G 109.5 . . ?
C27' C29' H29H 109.5 . . ?
H29G C29' H29H 109.5 . . ?
C27' C29' H29I 109.5 . . ?
H29G C29' H29I 109.5 . . ?
H29H C29' H29I 109.5 . . ?
C27' C30' H30G 109.5 . . ?
C27' C30' H30H 109.5 . . ?
H30G C30' H30H 109.5 . . ?
C27' C30' H30I 109.5 . . ?
H30G C30' H30I 109.5 . . ?
H30H C30' H30I 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Zr1 C33 H33A 109.5 . . ?
Zr1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Zr1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Zr1 C34 H34A 109.5 . . ?
Zr1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Zr1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11A N1A C22A 108.35(14) . . ?
C11A N1A C1A 126.87(14) . . ?
C22A N1A C1A 124.73(14) . . ?
C2A C1A N1A 120.31(15) . . ?
C2A C1A C9A 119.05(15) . . ?
N1A C1A C9A 120.63(15) . . ?
C1A C2A C3A 121.00(16) . . ?
C1A C2A H2AA 119.5 . . ?
C3A C2A H2AA 119.5 . . ?
C4A C3A C2A 121.91(17) . . ?
C4A C3A H3AA 119.0 . . ?
C2A C3A H3AA 119.0 . . ?
C3A C4A C5A 119.23(16) . . ?
C3A C4A H4AA 120.4 . . ?
C5A C4A H4AA 120.4 . . ?
C4A C5A C9A 118.97(15) . . ?
C4A C5A C6A 132.19(16) . . ?
C9A C5A C6A 108.81(15) . . ?
C4A C5A Zr1 120.07(11) . . ?
C9A C5A Zr1 77.68(9) . . ?
C6A C5A Zr1 70.12(9) . . ?
C7A C6A C5A 105.81(14) . . ?
C7A C6A Si1 127.46(13) . . ?
C5A C6A Si1 123.46(13) . . ?
C7A C6A Zr1 74.77(9) . . ?
C5A C6A Zr1 76.76(9) . . ?
Si1 C6A Zr1 98.23(7) . . ?
C8A C7A C6A 109.42(15) . . ?
C8A C7A C10A 122.24(16) . . ?
C6A C7A C10A 128.31(16) . . ?
C8A C7A Zr1 76.11(10) . . ?
C6A C7A Zr1 71.81(9) . . ?
C10A C7A Zr1 120.39(12) . . ?
C7A C8A C9A 108.58(15) . . ?
C7A C8A Zr1 71.79(9) . . ?
C9A C8A Zr1 77.71(10) . . ?
C7A C8A H8AA 125.3 . . ?
C9A C8A H8AA 125.3 . . ?
Zr1 C8A H8AA 125.3 . . ?
C8A C9A C1A 133.01(16) . . ?
C8A C9A C5A 107.14(15) . . ?
C1A C9A C5A 119.68(15) . . ?
C8A C9A Zr1 70.87(9) . . ?
C1A C9A Zr1 127.23(11) . . ?
C5A C9A Zr1 70.41(9) . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A N1A 128.95(16) . . ?
C12A C11A C16A 122.00(16) . . ?
N1A C11A C16A 109.05(15) . . ?
C11A C12A C13A 118.96(16) . . ?
C11A C12A H12B 120.5 . . ?
C13A C12A H12B 120.5 . . ?
C12A C13A C14A 118.48(17) . . ?
C12A C13A C23A 120.99(16) . . ?
C14A C13A C23A 120.44(16) . . ?
C15A C14A C13A 122.46(17) . . ?
C15A C14A H14B 118.8 . . ?
C13A C14A H14B 118.8 . . ?
C14A C15A C16A 119.47(17) . . ?
C14A C15A H15B 120.3 . . ?
C16A C15A H15B 120.3 . . ?
C15A C16A C11A 118.46(16) . . ?
C15A C16A C17A 134.61(17) . . ?
C11A C16A C17A 106.94(15) . . ?
C18A C17A C22A 118.28(16) . . ?
C18A C17A C16A 134.62(17) . . ?
C22A C17A C16A 107.09(15) . . ?
C19A C18A C17A 119.52(17) . . ?
C19A C18A H18B 120.2 . . ?
C17A C18A H18B 120.2 . . ?
C18A C19A C20A 121.88(17) . . ?
C18A C19A H19B 119.1 . . ?
C20A C19A H19B 119.1 . . ?
C21A C20A C19A 118.83(16) . . ?
C21A C20A C27A 118.69(16) . . ?
C19A C20A C27A 122.47(16) . . ?
C22A C21A C20A 119.33(16) . . ?
C22A C21A H21B 120.3 . . ?
C20A C21A H21B 120.3 . . ?
C21A C22A N1A 129.33(16) . . ?
C21A C22A C17A 122.13(16) . . ?
N1A C22A C17A 108.53(15) . . ?
C24A C23A C25A 109.1(2) . . ?
C24A C23A C13A 112.15(16) . . ?
C25A C23A C13A 108.44(17) . . ?
C24A C23A C26A 107.90(19) . . ?
C25A C23A C26A 108.51(18) . . ?
C13A C23A C26A 110.66(16) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29A C27A C30A 107.80(16) . . ?
C29A C27A C20A 112.82(16) . . ?
C30A C27A C20A 108.69(15) . . ?
C29A C27A C28A 108.74(16) . . ?
C30A C27A C28A 109.14(17) . . ?
C20A C27A C28A 109.58(15) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
C11 N1 C1 C2 -123.45(19) . . . . ?
C22 N1 C1 C2 43.0(2) . . . . ?
C11 N1 C1 C9 55.4(2) . . . . ?
C22 N1 C1 C9 -138.13(17) . . . . ?
N1 C1 C2 C3 178.57(16) . . . . ?
C9 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C9 2.2(3) . . . . ?
C3 C4 C5 C6 -176.08(17) . . . . ?
C3 C4 C5 Zr1 94.34(18) . . . . ?
C4 C5 C6 C7 177.03(18) . . . . ?
C9 C5 C6 C7 -1.35(19) . . . . ?
Zr1 C5 C6 C7 -69.38(11) . . . . ?
C4 C5 C6 Si1 -22.6(3) . . . . ?
C9 C5 C6 Si1 159.02(12) . . . . ?
Zr1 C5 C6 Si1 90.99(12) . . . . ?
C4 C5 C6 Zr1 -113.59(19) . . . . ?
C9 C5 C6 Zr1 68.04(12) . . . . ?
C32 Si1 C6 C7 -164.76(16) . . . . ?
C31 Si1 C6 C7 -43.26(19) . . . . ?
C6A Si1 C6 C7 76.18(17) . . . . ?
C32 Si1 C6 C5 39.76(17) . . . . ?
C31 Si1 C6 C5 161.25(14) . . . . ?
C6A Si1 C6 C5 -79.31(15) . . . . ?
C32 Si1 C6 Zr1 119.11(9) . . . . ?
C31 Si1 C6 Zr1 -119.39(9) . . . . ?
C6A Si1 C6 Zr1 0.05(8) . . . . ?
C5 C6 C7 C8 3.86(19) . . . . ?
Si1 C6 C7 C8 -155.02(14) . . . . ?
Zr1 C6 C7 C8 -67.37(13) . . . . ?
C5 C6 C7 C10 -174.45(17) . . . . ?
Si1 C6 C7 C10 26.7(3) . . . . ?
Zr1 C6 C7 C10 114.32(18) . . . . ?
C5 C6 C7 Zr1 71.24(11) . . . . ?
Si1 C6 C7 Zr1 -87.64(14) . . . . ?
C6 C7 C8 C9 -5.0(2) . . . . ?
C10 C7 C8 C9 173.47(16) . . . . ?
Zr1 C7 C8 C9 -69.94(12) . . . . ?
C6 C7 C8 Zr1 64.98(12) . . . . ?
C10 C7 C8 Zr1 -116.60(17) . . . . ?
C2 C1 C9 C8 178.10(18) . . . . ?
N1 C1 C9 C8 -0.7(3) . . . . ?
C2 C1 C9 C5 2.7(2) . . . . ?
N1 C1 C9 C5 -176.14(15) . . . . ?
C2 C1 C9 Zr1 -84.27(19) . . . . ?
N1 C1 C9 Zr1 96.89(17) . . . . ?
C7 C8 C9 C1 -171.85(18) . . . . ?
Zr1 C8 C9 C1 122.2(2) . . . . ?
C7 C8 C9 C5 3.94(19) . . . . ?
Zr1 C8 C9 C5 -61.97(12) . . . . ?
C7 C8 C9 Zr1 65.91(12) . . . . ?
C4 C5 C9 C1 -3.7(2) . . . . ?
C6 C5 C9 C1 174.95(15) . . . . ?
Zr1 C5 C9 C1 -121.71(15) . . . . ?
C4 C5 C9 C8 179.84(15) . . . . ?
C6 C5 C9 C8 -1.55(19) . . . . ?
Zr1 C5 C9 C8 61.79(12) . . . . ?
C4 C5 C9 Zr1 118.05(16) . . . . ?
C6 C5 C9 Zr1 -63.34(11) . . . . ?
C22 N1 C11 C12 -177.15(18) . . . . ?
C1 N1 C11 C12 -8.7(3) . . . . ?
C22 N1 C11 C16 1.78(19) . . . . ?
C1 N1 C11 C16 170.20(16) . . . . ?
N1 C11 C12 C13 -175.72(17) . . . . ?
C16 C11 C12 C13 5.5(3) . . . . ?
C11 C12 C13 C14 -4.3(3) . . . . ?
C11 C12 C13 C23 175.61(17) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C23 C13 C14 C15 -179.82(19) . . . . ?
C13 C14 C15 C16 3.1(3) . . . . ?
C14 C15 C16 C11 -2.0(3) . . . . ?
C14 C15 C16 C17 178.7(2) . . . . ?
C12 C11 C16 C15 -2.3(3) . . . . ?
N1 C11 C16 C15 178.68(16) . . . . ?
C12 C11 C16 C17 177.20(16) . . . . ?
N1 C11 C16 C17 -1.8(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C11 C16 C17 C18 179.4(2) . . . . ?
C15 C16 C17 C22 -179.4(2) . . . . ?
C11 C16 C17 C22 1.2(2) . . . . ?
C22 C17 C18 C19 1.8(3) . . . . ?
C16 C17 C18 C19 -176.36(19) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C18 C19 C20 C27 -177.3(4) . . . . ?
C18 C19 C20 C27' 172.5(11) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C27 C20 C21 C22 177.0(4) . . . . ?
C27' C20 C21 C22 -173.2(11) . . . . ?
C20 C21 C22 N1 176.63(17) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C11 N1 C22 C21 -177.35(17) . . . . ?
C1 N1 C22 C21 14.2(3) . . . . ?
C11 N1 C22 C17 -1.04(19) . . . . ?
C1 N1 C22 C17 -169.53(16) . . . . ?
C18 C17 C22 C21 -2.1(3) . . . . ?
C16 C17 C22 C21 176.50(16) . . . . ?
C18 C17 C22 N1 -178.69(16) . . . . ?
C16 C17 C22 N1 -0.1(2) . . . . ?
C12 C13 C23 C24 -169.0(2) . . . . ?
C14 C13 C23 C24 10.9(3) . . . . ?
C12 C13 C23 C25 -49.3(3) . . . . ?
C14 C13 C23 C25 130.7(2) . . . . ?
C12 C13 C23 C26 70.3(2) . . . . ?
C14 C13 C23 C26 -109.8(2) . . . . ?
C21 C20 C27 C30 -103.0(5) . . . . ?
C19 C20 C27 C30 73.1(6) . . . . ?
C21 C20 C27 C29 19.2(7) . . . . ?
C19 C20 C27 C29 -164.8(4) . . . . ?
C21 C20 C27 C28 138.0(5) . . . . ?
C19 C20 C27 C28 -46.0(7) . . . . ?
C21 C20 C27' C28' 162.2(15) . . . . ?
C19 C20 C27' C28' -12(2) . . . . ?
C21 C20 C27' C29' 43(2) . . . . ?
C19 C20 C27' C29' -130.4(16) . . . . ?
C21 C20 C27' C30' -76.8(17) . . . . ?
C19 C20 C27' C30' 109.4(17) . . . . ?
C11A N1A C1A C2A -129.02(19) . . . . ?
C22A N1A C1A C2A 48.2(2) . . . . ?
C11A N1A C1A C9A 50.7(2) . . . . ?
C22A N1A C1A C9A -132.12(17) . . . . ?
N1A C1A C2A C3A -179.79(15) . . . . ?
C9A C1A C2A C3A 0.5(3) . . . . ?
C1A C2A C3A C4A -2.1(3) . . . . ?
C2A C3A C4A C5A 0.2(3) . . . . ?
C3A C4A C5A C9A 3.1(2) . . . . ?
C3A C4A C5A C6A -174.96(18) . . . . ?
C3A C4A C5A Zr1 95.36(17) . . . . ?
C4A C5A C6A C7A 177.28(17) . . . . ?
C9A C5A C6A C7A -0.96(18) . . . . ?
Zr1 C5A C6A C7A -69.69(11) . . . . ?
C4A C5A C6A Si1 -21.8(3) . . . . ?
C9A C5A C6A Si1 159.92(12) . . . . ?
Zr1 C5A C6A Si1 91.19(12) . . . . ?
C4A C5A C6A Zr1 -113.03(19) . . . . ?
C9A C5A C6A Zr1 68.73(12) . . . . ?
C32 Si1 C6A C7A -43.24(18) . . . . ?
C31 Si1 C6A C7A -163.58(15) . . . . ?
C6 Si1 C6A C7A 77.03(16) . . . . ?
C32 Si1 C6A C5A 160.15(14) . . . . ?
C31 Si1 C6A C5A 39.81(17) . . . . ?
C6 Si1 C6A C5A -79.58(15) . . . . ?
C32 Si1 C6A Zr1 -120.32(8) . . . . ?
C31 Si1 C6A Zr1 119.34(9) . . . . ?
C6 Si1 C6A Zr1 -0.05(8) . . . . ?
C5A C6A C7A C8A 3.67(19) . . . . ?
Si1 C6A C7A C8A -156.19(13) . . . . ?
Zr1 C6A C7A C8A -67.43(12) . . . . ?
C5A C6A C7A C10A -174.12(17) . . . . ?
Si1 C6A C7A C10A 26.0(3) . . . . ?
Zr1 C6A C7A C10A 114.77(18) . . . . ?
C5A C6A C7A Zr1 71.11(11) . . . . ?
Si1 C6A C7A Zr1 -88.75(13) . . . . ?
C6A C7A C8A C9A -5.05(19) . . . . ?
C10A C7A C8A C9A 172.90(16) . . . . ?
Zr1 C7A C8A C9A -69.70(12) . . . . ?
C6A C7A C8A Zr1 64.65(12) . . . . ?
C10A C7A C8A Zr1 -117.40(16) . . . . ?
C7A C8A C9A C1A -170.73(18) . . . . ?
Zr1 C8A C9A C1A 123.51(19) . . . . ?
C7A C8A C9A C5A 4.33(18) . . . . ?
Zr1 C8A C9A C5A -61.42(11) . . . . ?
C7A C8A C9A Zr1 65.75(12) . . . . ?
C2A C1A C9A C8A 177.44(18) . . . . ?
N1A C1A C9A C8A -2.3(3) . . . . ?
C2A C1A C9A C5A 2.9(2) . . . . ?
N1A C1A C9A C5A -176.83(15) . . . . ?
C2A C1A C9A Zr1 -84.16(19) . . . . ?
N1A C1A C9A Zr1 96.13(17) . . . . ?
C4A C5A C9A C8A 179.45(15) . . . . ?
C6A C5A C9A C8A -2.04(18) . . . . ?
Zr1 C5A C9A C8A 61.72(11) . . . . ?
C4A C5A C9A C1A -4.7(2) . . . . ?
C6A C5A C9A C1A 173.80(15) . . . . ?
Zr1 C5A C9A C1A -122.43(15) . . . . ?
C4A C5A C9A Zr1 117.73(15) . . . . ?
C6A C5A C9A Zr1 -63.76(11) . . . . ?
C22A N1A C11A C12A -177.30(17) . . . . ?
C1A N1A C11A C12A 0.3(3) . . . . ?
C22A N1A C11A C16A 2.09(19) . . . . ?
C1A N1A C11A C16A 179.67(16) . . . . ?
N1A C11A C12A C13A -175.89(17) . . . . ?
C16A C11A C12A C13A 4.8(3) . . . . ?
C11A C12A C13A C14A -3.8(3) . . . . ?
C11A C12A C13A C23A 172.79(17) . . . . ?
C12A C13A C14A C15A 0.4(3) . . . . ?
C23A C13A C14A C15A -176.15(19) . . . . ?
C13A C14A C15A C16A 2.1(3) . . . . ?
C14A C15A C16A C11A -1.1(3) . . . . ?
C14A C15A C16A C17A 178.7(2) . . . . ?
C12A C11A C16A C15A -2.3(3) . . . . ?
N1A C11A C16A C15A 178.24(16) . . . . ?
C12A C11A C16A C17A 177.81(16) . . . . ?
N1A C11A C16A C17A -1.6(2) . . . . ?
C15A C16A C17A C18A 0.5(4) . . . . ?
C11A C16A C17A C18A -179.7(2) . . . . ?
C15A C16A C17A C22A -179.3(2) . . . . ?
C11A C16A C17A C22A 0.5(2) . . . . ?
C22A C17A C18A C19A -0.9(3) . . . . ?
C16A C17A C18A C19A 179.32(19) . . . . ?
C17A C18A C19A C20A 0.3(3) . . . . ?
C18A C19A C20A C21A 1.2(3) . . . . ?
C18A C19A C20A C27A -177.96(17) . . . . ?
C19A C20A C21A C22A -1.9(3) . . . . ?
C27A C20A C21A C22A 177.21(16) . . . . ?
C20A C21A C22A N1A -179.62(17) . . . . ?
C20A C21A C22A C17A 1.3(3) . . . . ?
C11A N1A C22A C21A 179.13(18) . . . . ?
C1A N1A C22A C21A 1.5(3) . . . . ?
C11A N1A C22A C17A -1.73(19) . . . . ?
C1A N1A C22A C17A -179.37(16) . . . . ?
C18A C17A C22A C21A 0.1(3) . . . . ?
C16A C17A C22A C21A 179.93(16) . . . . ?
C18A C17A C22A N1A -179.09(15) . . . . ?
C16A C17A C22A N1A 0.72(19) . . . . ?
C12A C13A C23A C24A 16.2(3) . . . . ?
C14A C13A C23A C24A -167.3(2) . . . . ?
C12A C13A C23A C25A -104.3(2) . . . . ?
C14A C13A C23A C25A 72.2(2) . . . . ?
C12A C13A C23A C26A 136.79(19) . . . . ?
C14A C13A C23A C26A -46.7(2) . . . . ?
C21A C20A C27A C29A -179.17(16) . . . . ?
C19A C20A C27A C29A -0.1(2) . . . . ?
C21A C20A C27A C30A -59.7(2) . . . . ?
C19A C20A C27A C30A 119.45(19) . . . . ?
C21A C20A C27A C28A 59.5(2) . . . . ?
C19A C20A C27A C28A -121.36(19) . . . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.066



# start Validation Reply Form
_vrf_PLAT869_pk2216              
;
PROBLEM: ALERTS Related to the Use of SQUEEZE Suppressed
RESPONSE: The solvent(s) are heavily disordered. The solvent accessible void is
partly occupied by toluene molecule that can be found from the difference
Fourier synthesis, but for the second component we were unable to find a
chemically meaningful model. The solvents used in crystallization/synthesis
include toluene, hexane, heptane and diethyl ether.
The total contribution of the solvents to the diffraction was therefore removed
using the SQUEEZE method.
;
# end Validation Reply Form
