# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_buch97
_database_code_depnum_ccdc_archive 'CCDC 1440878'
_audit_update_record             
;
2015-12-07 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'LZr(CH3)2' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H53 B N2 Si Zr'
_chemical_formula_sum            'C42 H53 B N2 Si Zr'
_chemical_formula_weight         715.98

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'
B B 0.0013 0.0007 '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'

_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                   8.6885(10)
_cell_length_b                   12.1849(12)
_cell_length_c                   18.105(2)
_cell_angle_alpha                79.834(5)
_cell_angle_beta                 85.356(6)
_cell_angle_gamma                81.823(5)
_cell_volume                     1864.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5611
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      26.45

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Blessing, 1995'

_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  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27284
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.45
_reflns_number_total             7603
_reflns_number_gt                5611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_publication_material  ?

_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)+(0.0300P)²+0.4000P] 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         7603
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.19918(3) 0.01387(2) 0.207094(15) 0.01501(8) Uani 1 1 d . . .
Si1 Si 0.26503(9) 0.12508(6) 0.03740(4) 0.01812(18) Uani 1 1 d . . .
B1 B -0.1114(3) 0.4323(2) 0.33607(16) 0.0133(6) Uani 1 1 d . . .
N1 N 0.1272(3) 0.13557(19) 0.11016(13) 0.0256(6) Uani 1 1 d . . .
C1 C 0.0021(3) 0.2021(2) 0.13595(15) 0.0175(6) Uani 1 1 d . . .
N2 N -0.0170(2) 0.17656(17) 0.21249(12) 0.0162(5) Uani 1 1 d . . .
C2 C -0.1321(3) 0.2377(2) 0.24850(14) 0.0137(6) Uani 1 1 d . . .
C3 C -0.2359(3) 0.3199(2) 0.20920(15) 0.0167(6) Uani 1 1 d . . .
H3 H -0.3185 0.3599 0.2352 0.020 Uiso 1 1 calc R . .
C4 C -0.2179(3) 0.3432(2) 0.13111(15) 0.0194(6) Uani 1 1 d . . .
H4 H -0.2885 0.3992 0.1035 0.023 Uiso 1 1 calc R . .
C5 C -0.0975(3) 0.2847(2) 0.09420(15) 0.0189(6) Uani 1 1 d . . .
H5 H -0.0829 0.3005 0.0410 0.023 Uiso 1 1 calc R . .
C6 C -0.1404(3) 0.2173(2) 0.33184(15) 0.0141(6) Uani 1 1 d . . .
C7 C -0.1416(3) 0.3080(2) 0.37145(14) 0.0133(6) Uani 1 1 d . . .
C8 C -0.1533(3) 0.2824(2) 0.45026(14) 0.0167(6) Uani 1 1 d . . .
H8 H -0.1570 0.3417 0.4784 0.020 Uiso 1 1 calc R . .
C9 C -0.1595(3) 0.1737(2) 0.48866(15) 0.0200(6) Uani 1 1 d . . .
H9 H -0.1632 0.1591 0.5420 0.024 Uiso 1 1 calc R . .
C10 C -0.1604(3) 0.0867(2) 0.44866(15) 0.0198(6) Uani 1 1 d . . .
H10 H -0.1671 0.0124 0.4745 0.024 Uiso 1 1 calc R . .
C11 C -0.1513(3) 0.1087(2) 0.37081(15) 0.0174(6) Uani 1 1 d . . .
H11 H -0.1525 0.0490 0.3435 0.021 Uiso 1 1 calc R . .
C12 C 0.0080(3) 0.45596(19) 0.26611(14) 0.0128(6) Uani 1 1 d . . .
C13 C 0.1633(3) 0.4005(2) 0.26671(15) 0.0148(6) Uani 1 1 d . . .
C14 C 0.2679(3) 0.4254(2) 0.20538(15) 0.0172(6) Uani 1 1 d . . .
H14 H 0.3717 0.3883 0.2072 0.021 Uiso 1 1 calc R . .
C15 C 0.2261(3) 0.5020(2) 0.14216(15) 0.0196(6) Uani 1 1 d . . .
C16 C 0.0734(3) 0.5565(2) 0.14139(15) 0.0181(6) Uani 1 1 d . . .
H16 H 0.0418 0.6086 0.0981 0.022 Uiso 1 1 calc R . .
C17 C -0.0341(3) 0.5367(2) 0.20229(14) 0.0151(6) Uani 1 1 d . . .
C18 C 0.2217(3) 0.3199(2) 0.33430(16) 0.0221(7) Uani 1 1 d . . .
H18A H 0.3340 0.2980 0.3267 0.033 Uiso 1 1 calc R . .
H18B H 0.1682 0.2529 0.3414 0.033 Uiso 1 1 calc R . .
H18C H 0.2009 0.3562 0.3789 0.033 Uiso 1 1 calc R . .
C19 C 0.3430(3) 0.5277(2) 0.07693(17) 0.0312(8) Uani 1 1 d . . .
H19A H 0.4039 0.5848 0.0870 0.047 Uiso 1 1 calc R . .
H19B H 0.2879 0.5561 0.0309 0.047 Uiso 1 1 calc R . .
H19C H 0.4129 0.4590 0.0707 0.047 Uiso 1 1 calc R . .
C20 C -0.1941(3) 0.6029(2) 0.19742(15) 0.0211(6) Uani 1 1 d . . .
H20A H -0.2025 0.6624 0.2280 0.032 Uiso 1 1 calc R . .
H20B H -0.2725 0.5527 0.2161 0.032 Uiso 1 1 calc R . .
H20C H -0.2114 0.6365 0.1450 0.032 Uiso 1 1 calc R . .
C21 C -0.1931(3) 0.5317(2) 0.37710(14) 0.0136(6) Uani 1 1 d . . .
C22 C -0.3564(3) 0.5462(2) 0.39571(14) 0.0141(6) Uani 1 1 d . . .
C23 C -0.4235(3) 0.6338(2) 0.43294(14) 0.0160(6) Uani 1 1 d . . .
H23 H -0.5328 0.6422 0.4444 0.019 Uiso 1 1 calc R . .
C24 C -0.3363(3) 0.7091(2) 0.45384(14) 0.0160(6) Uani 1 1 d . . .
C25 C -0.1779(3) 0.6948(2) 0.43583(14) 0.0175(6) Uani 1 1 d . . .
H25 H -0.1160 0.7452 0.4499 0.021 Uiso 1 1 calc R . .
C26 C -0.1049(3) 0.6096(2) 0.39783(14) 0.0147(6) Uani 1 1 d . . .
C27 C -0.4649(3) 0.4742(2) 0.37149(15) 0.0172(6) Uani 1 1 d . . .
H27A H -0.5669 0.4863 0.3982 0.026 Uiso 1 1 calc R . .
H27B H -0.4216 0.3948 0.3833 0.026 Uiso 1 1 calc R . .
H27C H -0.4765 0.4950 0.3172 0.026 Uiso 1 1 calc R . .
C28 C -0.4122(3) 0.8047(2) 0.49281(16) 0.0221(7) Uani 1 1 d . . .
H28A H -0.3342 0.8301 0.5198 0.033 Uiso 1 1 calc R . .
H28B H -0.4956 0.7788 0.5285 0.033 Uiso 1 1 calc R . .
H28C H -0.4559 0.8672 0.4554 0.033 Uiso 1 1 calc R . .
C29 C 0.0702(3) 0.6024(2) 0.38251(16) 0.0243(7) Uani 1 1 d . . .
H29A H 0.1061 0.6701 0.3935 0.037 Uiso 1 1 calc R . .
H29B H 0.0964 0.5963 0.3296 0.037 Uiso 1 1 calc R . .
H29C H 0.1211 0.5360 0.4145 0.037 Uiso 1 1 calc R . .
C30 C 0.0240(3) -0.1084(2) 0.23182(16) 0.0243(7) Uani 1 1 d . . .
H30A H -0.0767 -0.0715 0.2134 0.036 Uiso 1 1 calc R . .
H30B H 0.0127 -0.1339 0.2862 0.036 Uiso 1 1 calc R . .
H30C H 0.0594 -0.1731 0.2066 0.036 Uiso 1 1 calc R . .
C31 C 0.2616(3) 0.0304(2) 0.32356(15) 0.0223(7) Uani 1 1 d . . .
H31A H 0.3465 0.0766 0.3192 0.033 Uiso 1 1 calc R . .
H31B H 0.2949 -0.0444 0.3518 0.033 Uiso 1 1 calc R . .
H31C H 0.1704 0.0662 0.3500 0.033 Uiso 1 1 calc R . .
C32 C 0.3573(4) 0.2562(2) 0.00838(17) 0.0338(8) Uani 1 1 d . . .
H32A H 0.2777 0.3188 -0.0091 0.051 Uiso 1 1 calc R . .
H32B H 0.4366 0.2460 -0.0324 0.051 Uiso 1 1 calc R . .
H32C H 0.4062 0.2729 0.0514 0.051 Uiso 1 1 calc R . .
C33 C 0.1962(3) 0.0955(2) -0.05020(16) 0.0262(7) Uani 1 1 d . . .
H33A H 0.1356 0.0321 -0.0383 0.039 Uiso 1 1 calc R . .
H33B H 0.2860 0.0768 -0.0842 0.039 Uiso 1 1 calc R . .
H33C H 0.1306 0.1621 -0.0745 0.039 Uiso 1 1 calc R . .
C34 C 0.3833(3) 0.0041(2) 0.09616(14) 0.0150(6) Uani 1 1 d . . .
C35 C 0.4734(3) 0.0156(2) 0.15650(15) 0.0177(6) Uani 1 1 d . . .
C36 C 0.4822(3) -0.0851(2) 0.21028(15) 0.0161(6) Uani 1 1 d . . .
C37 C 0.3940(3) -0.1594(2) 0.18466(15) 0.0170(6) Uani 1 1 d . . .
C38 C 0.3343(3) -0.1056(2) 0.11520(15) 0.0159(6) Uani 1 1 d . . .
C39 C 0.5505(3) 0.1160(2) 0.16411(16) 0.0227(7) Uani 1 1 d . . .
H39A H 0.4707 0.1803 0.1686 0.034 Uiso 1 1 calc R . .
H39B H 0.6200 0.1346 0.1196 0.034 Uiso 1 1 calc R . .
H39C H 0.6110 0.0983 0.2091 0.034 Uiso 1 1 calc R . .
C40 C 0.5798(3) -0.1152(2) 0.27697(16) 0.0229(7) Uani 1 1 d . . .
H40A H 0.5314 -0.1689 0.3154 0.034 Uiso 1 1 calc R . .
H40B H 0.5881 -0.0472 0.2975 0.034 Uiso 1 1 calc R . .
H40C H 0.6840 -0.1492 0.2617 0.034 Uiso 1 1 calc R . .
C41 C 0.3774(3) -0.2774(2) 0.22355(16) 0.0231(7) Uani 1 1 d . . .
H41A H 0.2789 -0.2984 0.2112 0.035 Uiso 1 1 calc R . .
H41B H 0.3781 -0.2812 0.2780 0.035 Uiso 1 1 calc R . .
H41C H 0.4643 -0.3295 0.2067 0.035 Uiso 1 1 calc R . .
C42 C 0.2358(3) -0.1566(2) 0.06869(16) 0.0235(7) Uani 1 1 d . . .
H42A H 0.2139 -0.2303 0.0958 0.035 Uiso 1 1 calc R . .
H42B H 0.2921 -0.1656 0.0205 0.035 Uiso 1 1 calc R . .
H42C H 0.1377 -0.1071 0.0596 0.035 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 N1 2.160(2) . ?
Zr1 C30 2.244(2) . ?
Zr1 C31 2.269(3) . ?
Zr1 C34 2.473(2) . ?
Zr1 C35 2.484(3) . ?
Zr1 C38 2.514(2) . ?
Zr1 N2 2.539(2) . ?
Zr1 C36 2.581(3) . ?
Zr1 C37 2.581(2) . ?
Zr1 C1 2.837(3) . ?
Zr1 Si1 3.1731(8) . ?
Si1 N1 1.716(2) . ?
Si1 C33 1.849(3) . ?
Si1 C32 1.864(3) . ?
Si1 C34 1.885(3) . ?
B1 C12 1.584(4) . ?
B1 C21 1.584(4) . ?
B1 C7 1.586(4) . ?
N1 C1 1.363(3) . ?
C1 N2 1.367(3) . ?
C1 C5 1.386(4) . ?
N2 C2 1.354(3) . ?
C2 C3 1.384(4) . ?
C2 C6 1.483(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.398(3) . ?
C6 C7 1.417(3) . ?
C7 C8 1.404(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.415(4) . ?
C12 C13 1.420(4) . ?
C13 C14 1.396(3) . ?
C13 C18 1.501(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(4) . ?
C15 C19 1.514(4) . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C17 C20 1.506(4) . ?
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 C26 1.417(3) . ?
C21 C22 1.425(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.512(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 C28 1.512(3) . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C29 1.517(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 . ?
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 C35 1.431(4) . ?
C34 C38 1.436(3) . ?
C35 C36 1.423(4) . ?
C35 C39 1.507(3) . ?
C36 C37 1.422(3) . ?
C36 C40 1.494(4) . ?
C37 C38 1.413(4) . ?
C37 C41 1.507(3) . ?
C38 C42 1.510(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zr1 C30 107.52(10) . . ?
N1 Zr1 C31 132.95(9) . . ?
C30 Zr1 C31 102.70(10) . . ?
N1 Zr1 C34 67.08(9) . . ?
C30 Zr1 C34 118.48(9) . . ?
C31 Zr1 C34 125.83(9) . . ?
N1 Zr1 C35 88.81(9) . . ?
C30 Zr1 C35 137.90(9) . . ?
C31 Zr1 C35 92.27(9) . . ?
C34 Zr1 C35 33.56(8) . . ?
N1 Zr1 C38 86.45(9) . . ?
C30 Zr1 C38 87.24(9) . . ?
C31 Zr1 C38 130.67(9) . . ?
C34 Zr1 C38 33.46(8) . . ?
C35 Zr1 C38 54.53(8) . . ?
N1 Zr1 N2 56.29(7) . . ?
C30 Zr1 N2 90.31(8) . . ?
C31 Zr1 N2 88.90(8) . . ?
C34 Zr1 N2 122.15(8) . . ?
C35 Zr1 N2 129.58(7) . . ?
C38 Zr1 N2 139.86(8) . . ?
N1 Zr1 C36 119.75(8) . . ?
C30 Zr1 C36 112.42(9) . . ?
C31 Zr1 C36 78.52(9) . . ?
C34 Zr1 C36 54.79(9) . . ?
C35 Zr1 C36 32.56(8) . . ?
C38 Zr1 C36 53.58(8) . . ?
N2 Zr1 C36 155.85(7) . . ?
N1 Zr1 C37 117.85(8) . . ?
C30 Zr1 C37 84.69(9) . . ?
C31 Zr1 C37 99.90(9) . . ?
C34 Zr1 C37 54.63(8) . . ?
C35 Zr1 C37 53.81(8) . . ?
C38 Zr1 C37 32.18(8) . . ?
N2 Zr1 C37 170.64(8) . . ?
C36 Zr1 C37 32.00(8) . . ?
N1 Zr1 C1 27.64(8) . . ?
C30 Zr1 C1 98.17(9) . . ?
C31 Zr1 C1 113.78(9) . . ?
C34 Zr1 C1 94.49(8) . . ?
C35 Zr1 C1 111.44(8) . . ?
C38 Zr1 C1 112.28(8) . . ?
N2 Zr1 C1 28.79(7) . . ?
C36 Zr1 C1 143.99(8) . . ?
C37 Zr1 C1 144.43(8) . . ?
N1 Zr1 Si1 30.69(6) . . ?
C30 Zr1 Si1 118.20(8) . . ?
C31 Zr1 Si1 138.79(7) . . ?
C34 Zr1 Si1 36.41(6) . . ?
C35 Zr1 Si1 61.16(7) . . ?
C38 Zr1 Si1 60.39(6) . . ?
N2 Zr1 Si1 86.22(5) . . ?
C36 Zr1 Si1 89.79(6) . . ?
C37 Zr1 Si1 89.18(6) . . ?
C1 Zr1 Si1 58.10(5) . . ?
N1 Si1 C33 116.14(13) . . ?
N1 Si1 C32 112.21(13) . . ?
C33 Si1 C32 104.97(14) . . ?
N1 Si1 C34 91.07(11) . . ?
C33 Si1 C34 116.16(12) . . ?
C32 Si1 C34 116.41(13) . . ?
N1 Si1 Zr1 39.96(8) . . ?
C33 Si1 Zr1 130.23(9) . . ?
C32 Si1 Zr1 124.00(10) . . ?
C34 Si1 Zr1 51.15(8) . . ?
C12 B1 C21 120.5(2) . . ?
C12 B1 C7 121.3(2) . . ?
C21 B1 C7 118.0(2) . . ?
C1 N1 Si1 144.3(2) . . ?
C1 N1 Zr1 105.03(17) . . ?
Si1 N1 Zr1 109.35(11) . . ?
N1 C1 N2 110.4(2) . . ?
N1 C1 C5 127.7(2) . . ?
N2 C1 C5 121.9(2) . . ?
N1 C1 Zr1 47.33(13) . . ?
N2 C1 Zr1 63.41(14) . . ?
C5 C1 Zr1 172.07(19) . . ?
C2 N2 C1 118.7(2) . . ?
C2 N2 Zr1 153.31(18) . . ?
C1 N2 Zr1 87.80(15) . . ?
N2 C2 C3 121.4(2) . . ?
N2 C2 C6 118.0(2) . . ?
C3 C2 C6 120.6(2) . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C1 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C1 C5 H5 120.6 . . ?
C11 C6 C7 120.4(2) . . ?
C11 C6 C2 119.4(2) . . ?
C7 C6 C2 120.1(2) . . ?
C8 C7 C6 116.8(2) . . ?
C8 C7 B1 116.5(2) . . ?
C6 C7 B1 126.3(2) . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C6 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C17 C12 C13 117.7(2) . . ?
C17 C12 B1 121.2(2) . . ?
C13 C12 B1 121.1(2) . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 C18 118.4(2) . . ?
C12 C13 C18 121.4(2) . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C19 121.0(3) . . ?
C16 C15 C19 121.3(3) . . ?
C15 C16 C17 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 120.1(2) . . ?
C16 C17 C20 118.1(2) . . ?
C12 C17 C20 121.7(2) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 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 . . ?
C26 C21 C22 117.1(2) . . ?
C26 C21 B1 120.8(2) . . ?
C22 C21 B1 122.1(2) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 C27 117.4(2) . . ?
C21 C22 C27 122.2(2) . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 117.2(2) . . ?
C25 C24 C28 121.4(2) . . ?
C23 C24 C28 121.3(2) . . ?
C24 C25 C26 122.9(2) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 C29 117.5(2) . . ?
C21 C26 C29 122.3(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Zr1 C30 H30A 109.5 . . ?
Zr1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Zr1 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 . . ?
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 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C38 106.0(2) . . ?
C35 C34 Si1 124.19(18) . . ?
C38 C34 Si1 122.25(19) . . ?
C35 C34 Zr1 73.61(14) . . ?
C38 C34 Zr1 74.80(14) . . ?
Si1 C34 Zr1 92.44(10) . . ?
C36 C35 C34 109.3(2) . . ?
C36 C35 C39 123.6(2) . . ?
C34 C35 C39 127.2(2) . . ?
C36 C35 Zr1 77.47(14) . . ?
C34 C35 Zr1 72.83(14) . . ?
C39 C35 Zr1 116.87(17) . . ?
C37 C36 C35 107.4(2) . . ?
C37 C36 C40 124.9(2) . . ?
C35 C36 C40 127.3(2) . . ?
C37 C36 Zr1 74.01(15) . . ?
C35 C36 Zr1 69.97(14) . . ?
C40 C36 Zr1 126.75(17) . . ?
C38 C37 C36 108.2(2) . . ?
C38 C37 C41 126.8(2) . . ?
C36 C37 C41 124.9(3) . . ?
C38 C37 Zr1 71.29(14) . . ?
C36 C37 Zr1 74.00(14) . . ?
C41 C37 Zr1 123.48(17) . . ?
C37 C38 C34 109.1(2) . . ?
C37 C38 C42 125.0(2) . . ?
C34 C38 C42 125.9(2) . . ?
C37 C38 Zr1 76.53(15) . . ?
C34 C38 Zr1 71.74(14) . . ?
C42 C38 Zr1 118.44(17) . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C30 Zr1 Si1 N1 76.44(15) . . . . ?
C31 Zr1 Si1 N1 -95.87(17) . . . . ?
C34 Zr1 Si1 N1 177.07(16) . . . . ?
C35 Zr1 Si1 N1 -151.81(14) . . . . ?
C38 Zr1 Si1 N1 144.87(14) . . . . ?
N2 Zr1 Si1 N1 -11.88(13) . . . . ?
C36 Zr1 Si1 N1 -168.04(14) . . . . ?
C37 Zr1 Si1 N1 159.97(14) . . . . ?
C1 Zr1 Si1 N1 -5.28(14) . . . . ?
N1 Zr1 Si1 C33 -83.62(18) . . . . ?
C30 Zr1 Si1 C33 -7.18(15) . . . . ?
C31 Zr1 Si1 C33 -179.49(16) . . . . ?
C34 Zr1 Si1 C33 93.45(15) . . . . ?
C35 Zr1 Si1 C33 124.57(14) . . . . ?
C38 Zr1 Si1 C33 61.25(14) . . . . ?
N2 Zr1 Si1 C33 -95.50(13) . . . . ?
C36 Zr1 Si1 C33 108.34(13) . . . . ?
C37 Zr1 Si1 C33 76.35(14) . . . . ?
C1 Zr1 Si1 C33 -88.91(14) . . . . ?
N1 Zr1 Si1 C32 84.55(18) . . . . ?
C30 Zr1 Si1 C32 160.99(15) . . . . ?
C31 Zr1 Si1 C32 -11.32(17) . . . . ?
C34 Zr1 Si1 C32 -98.38(16) . . . . ?
C35 Zr1 Si1 C32 -67.26(14) . . . . ?
C38 Zr1 Si1 C32 -130.58(14) . . . . ?
N2 Zr1 Si1 C32 72.67(13) . . . . ?
C36 Zr1 Si1 C32 -83.49(14) . . . . ?
C37 Zr1 Si1 C32 -115.48(14) . . . . ?
C1 Zr1 Si1 C32 79.27(14) . . . . ?
N1 Zr1 Si1 C34 -177.07(16) . . . . ?
C30 Zr1 Si1 C34 -100.63(13) . . . . ?
C31 Zr1 Si1 C34 87.06(14) . . . . ?
C35 Zr1 Si1 C34 31.12(11) . . . . ?
C38 Zr1 Si1 C34 -32.20(11) . . . . ?
N2 Zr1 Si1 C34 171.05(11) . . . . ?
C36 Zr1 Si1 C34 14.89(11) . . . . ?
C37 Zr1 Si1 C34 -17.10(11) . . . . ?
C1 Zr1 Si1 C34 177.64(11) . . . . ?
C33 Si1 N1 C1 -73.9(4) . . . . ?
C32 Si1 N1 C1 46.9(4) . . . . ?
C34 Si1 N1 C1 166.1(4) . . . . ?
Zr1 Si1 N1 C1 163.8(4) . . . . ?
C33 Si1 N1 Zr1 122.31(13) . . . . ?
C32 Si1 N1 Zr1 -116.95(14) . . . . ?
C34 Si1 N1 Zr1 2.28(12) . . . . ?
C30 Zr1 N1 C1 73.64(18) . . . . ?
C31 Zr1 N1 C1 -53.9(2) . . . . ?
C34 Zr1 N1 C1 -172.19(19) . . . . ?
C35 Zr1 N1 C1 -145.85(17) . . . . ?
C38 Zr1 N1 C1 159.62(18) . . . . ?
N2 Zr1 N1 C1 -4.59(15) . . . . ?
C36 Zr1 N1 C1 -156.49(16) . . . . ?
C37 Zr1 N1 C1 166.91(15) . . . . ?
Si1 Zr1 N1 C1 -170.3(3) . . . . ?
C30 Zr1 N1 Si1 -116.05(13) . . . . ?
C31 Zr1 N1 Si1 116.45(13) . . . . ?
C34 Zr1 N1 Si1 -1.89(10) . . . . ?
C35 Zr1 N1 Si1 24.45(12) . . . . ?
C38 Zr1 N1 Si1 -30.08(12) . . . . ?
N2 Zr1 N1 Si1 165.71(16) . . . . ?
C36 Zr1 N1 Si1 13.81(16) . . . . ?
C37 Zr1 N1 Si1 -22.79(15) . . . . ?
C1 Zr1 N1 Si1 170.3(3) . . . . ?
Si1 N1 C1 N2 -156.6(3) . . . . ?
Zr1 N1 C1 N2 7.6(2) . . . . ?
Si1 N1 C1 C5 24.0(5) . . . . ?
Zr1 N1 C1 C5 -171.9(2) . . . . ?
Si1 N1 C1 Zr1 -164.2(4) . . . . ?
C30 Zr1 C1 N1 -112.42(18) . . . . ?
C31 Zr1 C1 N1 139.77(18) . . . . ?
C34 Zr1 C1 N1 7.21(18) . . . . ?
C35 Zr1 C1 N1 37.08(19) . . . . ?
C38 Zr1 C1 N1 -22.07(19) . . . . ?
N2 Zr1 C1 N1 172.0(3) . . . . ?
C36 Zr1 C1 N1 36.1(2) . . . . ?
C37 Zr1 C1 N1 -20.1(2) . . . . ?
Si1 Zr1 C1 N1 5.81(15) . . . . ?
N1 Zr1 C1 N2 -172.0(3) . . . . ?
C30 Zr1 C1 N2 75.53(15) . . . . ?
C31 Zr1 C1 N2 -32.28(16) . . . . ?
C34 Zr1 C1 N2 -164.84(14) . . . . ?
C35 Zr1 C1 N2 -134.96(14) . . . . ?
C38 Zr1 C1 N2 165.88(13) . . . . ?
C36 Zr1 C1 N2 -135.96(15) . . . . ?
C37 Zr1 C1 N2 167.82(14) . . . . ?
Si1 Zr1 C1 N2 -166.24(16) . . . . ?
N1 Zr1 C1 C5 54.3(13) . . . . ?
C30 Zr1 C1 C5 -58.1(14) . . . . ?
C31 Zr1 C1 C5 -166.0(14) . . . . ?
C34 Zr1 C1 C5 61.5(14) . . . . ?
C35 Zr1 C1 C5 91.4(14) . . . . ?
C38 Zr1 C1 C5 32.2(14) . . . . ?
N2 Zr1 C1 C5 -133.7(14) . . . . ?
C36 Zr1 C1 C5 90.4(14) . . . . ?
C37 Zr1 C1 C5 34.1(14) . . . . ?
Si1 Zr1 C1 C5 60.1(14) . . . . ?
N1 C1 N2 C2 177.2(2) . . . . ?
C5 C1 N2 C2 -3.3(4) . . . . ?
Zr1 C1 N2 C2 -176.6(2) . . . . ?
N1 C1 N2 Zr1 -6.2(2) . . . . ?
C5 C1 N2 Zr1 173.2(2) . . . . ?
N1 Zr1 N2 C2 177.7(4) . . . . ?
C30 Zr1 N2 C2 66.7(4) . . . . ?
C31 Zr1 N2 C2 -36.0(4) . . . . ?
C34 Zr1 N2 C2 -168.8(3) . . . . ?
C35 Zr1 N2 C2 -128.0(3) . . . . ?
C38 Zr1 N2 C2 152.8(3) . . . . ?
C36 Zr1 N2 C2 -94.0(4) . . . . ?
C37 Zr1 N2 C2 124.3(5) . . . . ?
C1 Zr1 N2 C2 173.3(4) . . . . ?
Si1 Zr1 N2 C2 -175.0(4) . . . . ?
N1 Zr1 N2 C1 4.42(14) . . . . ?
C30 Zr1 N2 C1 -106.57(15) . . . . ?
C31 Zr1 N2 C1 150.74(15) . . . . ?
C34 Zr1 N2 C1 17.94(17) . . . . ?
C35 Zr1 N2 C1 58.70(17) . . . . ?
C38 Zr1 N2 C1 -20.49(19) . . . . ?
C36 Zr1 N2 C1 92.7(2) . . . . ?
C37 Zr1 N2 C1 -49.0(5) . . . . ?
Si1 Zr1 N2 C1 11.68(13) . . . . ?
C1 N2 C2 C3 4.2(3) . . . . ?
Zr1 N2 C2 C3 -168.1(3) . . . . ?
C1 N2 C2 C6 -173.4(2) . . . . ?
Zr1 N2 C2 C6 14.2(5) . . . . ?
N2 C2 C3 C4 -2.5(4) . . . . ?
C6 C2 C3 C4 175.1(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C1 1.0(4) . . . . ?
N1 C1 C5 C4 -179.9(2) . . . . ?
N2 C1 C5 C4 0.7(4) . . . . ?
Zr1 C1 C5 C4 131.1(13) . . . . ?
N2 C2 C6 C11 -56.1(3) . . . . ?
C3 C2 C6 C11 126.2(3) . . . . ?
N2 C2 C6 C7 125.6(2) . . . . ?
C3 C2 C6 C7 -52.1(3) . . . . ?
C11 C6 C7 C8 0.3(4) . . . . ?
C2 C6 C7 C8 178.6(2) . . . . ?
C11 C6 C7 B1 172.7(2) . . . . ?
C2 C6 C7 B1 -9.1(4) . . . . ?
C12 B1 C7 C8 138.0(3) . . . . ?
C21 B1 C7 C8 -36.7(3) . . . . ?
C12 B1 C7 C6 -34.3(4) . . . . ?
C21 B1 C7 C6 151.0(2) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
B1 C7 C8 C9 -171.6(2) . . . . ?
C7 C8 C9 C10 -2.5(4) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C9 C10 C11 C6 0.3(4) . . . . ?
C7 C6 C11 C10 -1.3(4) . . . . ?
C2 C6 C11 C10 -179.6(2) . . . . ?
C21 B1 C12 C17 -55.1(3) . . . . ?
C7 B1 C12 C17 130.4(3) . . . . ?
C21 B1 C12 C13 122.1(3) . . . . ?
C7 B1 C12 C13 -52.5(3) . . . . ?
C17 C12 C13 C14 -0.7(3) . . . . ?
B1 C12 C13 C14 -178.0(2) . . . . ?
C17 C12 C13 C18 175.5(2) . . . . ?
B1 C12 C13 C18 -1.7(3) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C18 C13 C14 C15 -177.3(2) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C14 C15 C19 179.4(2) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C19 C15 C16 C17 -177.6(2) . . . . ?
C15 C16 C17 C12 -2.7(4) . . . . ?
C15 C16 C17 C20 177.6(2) . . . . ?
C13 C12 C17 C16 2.5(3) . . . . ?
B1 C12 C17 C16 179.7(2) . . . . ?
C13 C12 C17 C20 -177.8(2) . . . . ?
B1 C12 C17 C20 -0.6(4) . . . . ?
C12 B1 C21 C26 -48.0(4) . . . . ?
C7 B1 C21 C26 126.7(3) . . . . ?
C12 B1 C21 C22 132.9(3) . . . . ?
C7 B1 C21 C22 -52.4(3) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
B1 C21 C22 C23 179.0(2) . . . . ?
C26 C21 C22 C27 175.2(2) . . . . ?
B1 C21 C22 C27 -5.6(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C27 C22 C23 C24 -176.2(2) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C22 C23 C24 C28 178.8(2) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C28 C24 C25 C26 -178.0(2) . . . . ?
C24 C25 C26 C21 -1.1(4) . . . . ?
C24 C25 C26 C29 -179.2(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
B1 C21 C26 C25 -178.2(2) . . . . ?
C22 C21 C26 C29 178.9(2) . . . . ?
B1 C21 C26 C29 -0.2(4) . . . . ?
N1 Si1 C34 C35 -73.7(2) . . . . ?
C33 Si1 C34 C35 166.3(2) . . . . ?
C32 Si1 C34 C35 41.9(3) . . . . ?
Zr1 Si1 C34 C35 -71.8(2) . . . . ?
N1 Si1 C34 C38 71.7(2) . . . . ?
C33 Si1 C34 C38 -48.3(2) . . . . ?
C32 Si1 C34 C38 -172.8(2) . . . . ?
Zr1 Si1 C34 C38 73.54(19) . . . . ?
N1 Si1 C34 Zr1 -1.88(10) . . . . ?
C33 Si1 C34 Zr1 -121.89(12) . . . . ?
C32 Si1 C34 Zr1 113.68(13) . . . . ?
N1 Zr1 C34 C35 126.63(16) . . . . ?
C30 Zr1 C34 C35 -135.18(15) . . . . ?
C31 Zr1 C34 C35 -0.75(19) . . . . ?
C38 Zr1 C34 C35 -112.2(2) . . . . ?
N2 Zr1 C34 C35 114.45(15) . . . . ?
C36 Zr1 C34 C35 -36.66(14) . . . . ?
C37 Zr1 C34 C35 -76.12(16) . . . . ?
C1 Zr1 C34 C35 123.01(15) . . . . ?
Si1 Zr1 C34 C35 125.01(18) . . . . ?
N1 Zr1 C34 C38 -121.19(17) . . . . ?
C30 Zr1 C34 C38 -23.01(19) . . . . ?
C31 Zr1 C34 C38 111.43(16) . . . . ?
C35 Zr1 C34 C38 112.2(2) . . . . ?
N2 Zr1 C34 C38 -133.38(15) . . . . ?
C36 Zr1 C34 C38 75.52(16) . . . . ?
C37 Zr1 C34 C38 36.05(14) . . . . ?
C1 Zr1 C34 C38 -124.82(15) . . . . ?
Si1 Zr1 C34 C38 -122.81(19) . . . . ?
N1 Zr1 C34 Si1 1.62(9) . . . . ?
C30 Zr1 C34 Si1 99.81(12) . . . . ?
C31 Zr1 C34 Si1 -125.76(11) . . . . ?
C35 Zr1 C34 Si1 -125.01(18) . . . . ?
C38 Zr1 C34 Si1 122.81(19) . . . . ?
N2 Zr1 C34 Si1 -10.56(13) . . . . ?
C36 Zr1 C34 Si1 -161.67(13) . . . . ?
C37 Zr1 C34 Si1 158.86(13) . . . . ?
C1 Zr1 C34 Si1 -2.01(10) . . . . ?
C38 C34 C35 C36 1.2(3) . . . . ?
Si1 C34 C35 C36 151.19(19) . . . . ?
Zr1 C34 C35 C36 69.60(18) . . . . ?
C38 C34 C35 C39 -179.4(2) . . . . ?
Si1 C34 C35 C39 -29.5(4) . . . . ?
Zr1 C34 C35 C39 -111.1(3) . . . . ?
C38 C34 C35 Zr1 -68.38(17) . . . . ?
Si1 C34 C35 Zr1 81.59(18) . . . . ?
N1 Zr1 C35 C36 -162.67(15) . . . . ?
C30 Zr1 C35 C36 -47.4(2) . . . . ?
C31 Zr1 C35 C36 64.40(15) . . . . ?
C34 Zr1 C35 C36 -115.0(2) . . . . ?
C38 Zr1 C35 C36 -76.18(15) . . . . ?
N2 Zr1 C35 C36 154.84(13) . . . . ?
C37 Zr1 C35 C36 -36.22(14) . . . . ?
C1 Zr1 C35 C36 -178.92(14) . . . . ?
Si1 Zr1 C35 C36 -148.71(16) . . . . ?
N1 Zr1 C35 C34 -47.67(15) . . . . ?
C30 Zr1 C35 C34 67.6(2) . . . . ?
C31 Zr1 C35 C34 179.39(15) . . . . ?
C38 Zr1 C35 C34 38.82(14) . . . . ?
N2 Zr1 C35 C34 -90.16(16) . . . . ?
C36 Zr1 C35 C34 115.0(2) . . . . ?
C37 Zr1 C35 C34 78.78(16) . . . . ?
C1 Zr1 C35 C34 -63.92(16) . . . . ?
Si1 Zr1 C35 C34 -33.71(13) . . . . ?
N1 Zr1 C35 C39 75.9(2) . . . . ?
C30 Zr1 C35 C39 -168.93(19) . . . . ?
C31 Zr1 C35 C39 -57.1(2) . . . . ?
C34 Zr1 C35 C39 123.5(3) . . . . ?
C38 Zr1 C35 C39 162.3(2) . . . . ?
N2 Zr1 C35 C39 33.4(2) . . . . ?
C36 Zr1 C35 C39 -121.5(3) . . . . ?
C37 Zr1 C35 C39 -157.7(2) . . . . ?
C1 Zr1 C35 C39 59.6(2) . . . . ?
Si1 Zr1 C35 C39 89.8(2) . . . . ?
C34 C35 C36 C37 -1.5(3) . . . . ?
C39 C35 C36 C37 179.2(2) . . . . ?
Zr1 C35 C36 C37 65.06(18) . . . . ?
C34 C35 C36 C40 171.9(2) . . . . ?
C39 C35 C36 C40 -7.4(4) . . . . ?
Zr1 C35 C36 C40 -121.5(3) . . . . ?
C34 C35 C36 Zr1 -66.54(18) . . . . ?
C39 C35 C36 Zr1 114.1(2) . . . . ?
N1 Zr1 C36 C37 -95.78(16) . . . . ?
C30 Zr1 C36 C37 31.87(18) . . . . ?
C31 Zr1 C36 C37 131.01(16) . . . . ?
C34 Zr1 C36 C37 -78.02(16) . . . . ?
C35 Zr1 C36 C37 -115.8(2) . . . . ?
C38 Zr1 C36 C37 -36.47(14) . . . . ?
N2 Zr1 C36 C37 -169.04(17) . . . . ?
C1 Zr1 C36 C37 -114.13(17) . . . . ?
Si1 Zr1 C36 C37 -88.78(15) . . . . ?
N1 Zr1 C36 C35 20.07(17) . . . . ?
C30 Zr1 C36 C35 147.71(15) . . . . ?
C31 Zr1 C36 C35 -113.15(16) . . . . ?
C34 Zr1 C36 C35 37.82(14) . . . . ?
C38 Zr1 C36 C35 79.38(16) . . . . ?
N2 Zr1 C36 C35 -53.2(3) . . . . ?
C37 Zr1 C36 C35 115.8(2) . . . . ?
C1 Zr1 C36 C35 1.7(2) . . . . ?
Si1 Zr1 C36 C35 27.06(14) . . . . ?
N1 Zr1 C36 C40 142.25(19) . . . . ?
C30 Zr1 C36 C40 -90.1(2) . . . . ?
C31 Zr1 C36 C40 9.0(2) . . . . ?
C34 Zr1 C36 C40 160.0(2) . . . . ?
C35 Zr1 C36 C40 122.2(3) . . . . ?
C38 Zr1 C36 C40 -158.4(2) . . . . ?
N2 Zr1 C36 C40 69.0(3) . . . . ?
C37 Zr1 C36 C40 -122.0(3) . . . . ?
C1 Zr1 C36 C40 123.9(2) . . . . ?
Si1 Zr1 C36 C40 149.2(2) . . . . ?
C35 C36 C37 C38 1.2(3) . . . . ?
C40 C36 C37 C38 -172.5(2) . . . . ?
Zr1 C36 C37 C38 63.55(18) . . . . ?
C35 C36 C37 C41 177.6(2) . . . . ?
C40 C36 C37 C41 4.0(4) . . . . ?
Zr1 C36 C37 C41 -120.0(2) . . . . ?
C35 C36 C37 Zr1 -62.39(17) . . . . ?
C40 C36 C37 Zr1 124.0(3) . . . . ?
N1 Zr1 C37 C38 -13.77(17) . . . . ?
C30 Zr1 C37 C38 93.26(16) . . . . ?
C31 Zr1 C37 C38 -164.75(15) . . . . ?
C34 Zr1 C37 C38 -37.53(14) . . . . ?
C35 Zr1 C37 C38 -79.21(16) . . . . ?
N2 Zr1 C37 C38 35.3(5) . . . . ?
C36 Zr1 C37 C38 -116.1(2) . . . . ?
C1 Zr1 C37 C38 -3.4(2) . . . . ?
Si1 Zr1 C37 C38 -25.17(14) . . . . ?
N1 Zr1 C37 C36 102.33(16) . . . . ?
C30 Zr1 C37 C36 -150.65(17) . . . . ?
C31 Zr1 C37 C36 -48.65(16) . . . . ?
C34 Zr1 C37 C36 78.57(16) . . . . ?
C35 Zr1 C37 C36 36.89(15) . . . . ?
C38 Zr1 C37 C36 116.1(2) . . . . ?
N2 Zr1 C37 C36 151.4(4) . . . . ?
C1 Zr1 C37 C36 112.73(17) . . . . ?
Si1 Zr1 C37 C36 90.93(15) . . . . ?
N1 Zr1 C37 C41 -136.0(2) . . . . ?
C30 Zr1 C37 C41 -29.0(2) . . . . ?
C31 Zr1 C37 C41 73.0(2) . . . . ?
C34 Zr1 C37 C41 -159.8(3) . . . . ?
C35 Zr1 C37 C41 158.5(3) . . . . ?
C38 Zr1 C37 C41 -122.3(3) . . . . ?
N2 Zr1 C37 C41 -86.9(5) . . . . ?
C36 Zr1 C37 C41 121.6(3) . . . . ?
C1 Zr1 C37 C41 -125.6(2) . . . . ?
Si1 Zr1 C37 C41 -147.4(2) . . . . ?
C36 C37 C38 C34 -0.4(3) . . . . ?
C41 C37 C38 C34 -176.8(2) . . . . ?
Zr1 C37 C38 C34 64.91(17) . . . . ?
C36 C37 C38 C42 179.2(2) . . . . ?
C41 C37 C38 C42 2.8(4) . . . . ?
Zr1 C37 C38 C42 -115.5(3) . . . . ?
C36 C37 C38 Zr1 -65.32(18) . . . . ?
C41 C37 C38 Zr1 118.3(3) . . . . ?
C35 C34 C38 C37 -0.5(3) . . . . ?
Si1 C34 C38 C37 -151.19(19) . . . . ?
Zr1 C34 C38 C37 -68.04(18) . . . . ?
C35 C34 C38 C42 179.9(2) . . . . ?
Si1 C34 C38 C42 29.2(4) . . . . ?
Zr1 C34 C38 C42 112.4(2) . . . . ?
C35 C34 C38 Zr1 67.54(17) . . . . ?
Si1 C34 C38 Zr1 -83.15(17) . . . . ?
N1 Zr1 C38 C37 167.83(15) . . . . ?
C30 Zr1 C38 C37 -84.42(15) . . . . ?
C31 Zr1 C38 C37 19.98(19) . . . . ?
C34 Zr1 C38 C37 115.7(2) . . . . ?
C35 Zr1 C38 C37 76.76(16) . . . . ?
N2 Zr1 C38 C37 -171.61(13) . . . . ?
C36 Zr1 C38 C37 36.25(14) . . . . ?
C1 Zr1 C38 C37 177.89(13) . . . . ?
Si1 Zr1 C38 C37 150.72(16) . . . . ?
N1 Zr1 C38 C34 52.13(16) . . . . ?
C30 Zr1 C38 C34 159.88(17) . . . . ?
C31 Zr1 C38 C34 -95.72(18) . . . . ?
C35 Zr1 C38 C34 -38.94(15) . . . . ?
N2 Zr1 C38 C34 72.69(18) . . . . ?
C36 Zr1 C38 C34 -79.45(16) . . . . ?
C37 Zr1 C38 C34 -115.7(2) . . . . ?
C1 Zr1 C38 C34 62.19(16) . . . . ?
Si1 Zr1 C38 C34 35.02(13) . . . . ?
N1 Zr1 C38 C42 -69.4(2) . . . . ?
C30 Zr1 C38 C42 38.3(2) . . . . ?
C31 Zr1 C38 C42 142.73(19) . . . . ?
C34 Zr1 C38 C42 -121.5(3) . . . . ?
C35 Zr1 C38 C42 -160.5(2) . . . . ?
N2 Zr1 C38 C42 -48.9(2) . . . . ?
C36 Zr1 C38 C42 159.0(2) . . . . ?
C37 Zr1 C38 C42 122.8(3) . . . . ?
C1 Zr1 C38 C42 -59.4(2) . . . . ?
Si1 Zr1 C38 C42 -86.53(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_buch106
_database_code_depnum_ccdc_archive 'CCDC 1440879'
_audit_update_record             
;
2015-12-07 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'LZr(Bn)2'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H61 B N2 Si Zr'
_chemical_formula_sum            'C54 H61 B N2 Si Zr'
_chemical_formula_weight         868.17

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   27.914(2)
_cell_length_b                   16.0147(9)
_cell_length_c                   10.2151(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.322(4)
_cell_angle_gamma                90.00
_cell_volume                     4546.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3614
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'

_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  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            29530
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_sigmaI/netI    0.1740
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.06
_reflns_number_total             8047
_reflns_number_gt                3614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldtick, 1991)'
_computing_publication_material  ?

_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)+(0.0397P)²+0.9000P] 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         8047
_refine_ls_number_parameters     544
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.15410(2) 0.45168(3) 0.07603(5) 0.0363(2) Uani 1 1 d . . .
Si1 Si 0.21387(9) 0.41654(12) 0.33799(17) 0.0652(8) Uani 1 1 d . . .
B1 B 0.3730(3) 0.5749(4) -0.1719(7) 0.041(2) Uani 1 1 d . . .
N1 N 0.2169(2) 0.4766(3) 0.1973(4) 0.0448(15) Uani 1 1 d . . .
N2 N 0.25138(17) 0.5560(3) 0.0397(4) 0.0284(11) Uani 1 1 d . . .
C1 C 0.2540(3) 0.5278(3) 0.1654(5) 0.0363(17) Uani 1 1 d . . .
C2 C 0.2880(2) 0.6031(3) 0.0019(5) 0.0284(15) Uani 1 1 d . . .
C3 C 0.3266(3) 0.6253(3) 0.0869(6) 0.0468(18) Uani 1 1 d . . .
H3 H 0.3510 0.6601 0.0579 0.056 Uiso 1 1 calc R . .
C4 C 0.3300(3) 0.5968(4) 0.2164(7) 0.065(2) Uani 1 1 d . . .
H4 H 0.3569 0.6104 0.2762 0.078 Uiso 1 1 calc R . .
C5 C 0.2932(3) 0.5485(5) 0.2551(6) 0.065(2) Uani 1 1 d . . .
H5 H 0.2944 0.5290 0.3432 0.078 Uiso 1 1 calc R . .
C6 C 0.2851(2) 0.6307(3) -0.1373(5) 0.0282(15) Uani 1 1 d . . .
C7 C 0.3240(2) 0.6224(3) -0.2144(5) 0.0343(16) Uani 1 1 d . . .
C8 C 0.3171(2) 0.6509(3) -0.3440(6) 0.0437(18) Uani 1 1 d . . .
H8 H 0.3429 0.6455 -0.3979 0.052 Uiso 1 1 calc R . .
C9 C 0.2748(2) 0.6865(3) -0.3976(6) 0.0417(18) Uani 1 1 d . . .
H9 H 0.2714 0.7042 -0.4867 0.050 Uiso 1 1 calc R . .
C10 C 0.2375(2) 0.6958(3) -0.3193(6) 0.0355(16) Uani 1 1 d . . .
H10 H 0.2081 0.7207 -0.3540 0.043 Uiso 1 1 calc R . .
C11 C 0.2429(2) 0.6690(3) -0.1900(5) 0.0298(16) Uani 1 1 d . . .
H11 H 0.2173 0.6769 -0.1361 0.036 Uiso 1 1 calc R . .
C12 C 0.4186(3) 0.6095(4) -0.2321(7) 0.056(2) Uani 1 1 d . . .
C13 C 0.4441(3) 0.5636(6) -0.3141(9) 0.091(3) Uani 1 1 d . . .
C14 C 0.4818(3) 0.6000(8) -0.3777(9) 0.123(4) Uani 1 1 d . . .
H14 H 0.4981 0.5670 -0.4367 0.148 Uiso 1 1 calc R . .
C15 C 0.4950(4) 0.6786(7) -0.3581(10) 0.109(4) Uani 1 1 d U . .
C16 C 0.4733(3) 0.7272(5) -0.2724(8) 0.081(3) Uani 1 1 d U . .
H16 H 0.4840 0.7827 -0.2543 0.097 Uiso 1 1 calc R . .
C17 C 0.4340(3) 0.6933(5) -0.2100(8) 0.070(2) Uani 1 1 d . . .
C18 C 0.4313(4) 0.4725(6) -0.3397(10) 0.149(5) Uani 1 1 d . . .
H18A H 0.4253 0.4454 -0.2568 0.223 Uiso 1 1 calc R . .
H18B H 0.4579 0.4444 -0.3776 0.223 Uiso 1 1 calc R . .
H18C H 0.4023 0.4691 -0.4013 0.223 Uiso 1 1 calc R . .
C19 C 0.5348(4) 0.7225(6) -0.4313(9) 0.138(4) Uani 1 1 d U . .
H19A H 0.5623 0.6848 -0.4345 0.207 Uiso 1 1 calc R . .
H19B H 0.5452 0.7737 -0.3843 0.207 Uiso 1 1 calc R . .
H19C H 0.5218 0.7366 -0.5210 0.207 Uiso 1 1 calc R . .
C20 C 0.4109(3) 0.7489(4) -0.1146(9) 0.090(3) Uani 1 1 d . . .
H20A H 0.4166 0.7257 -0.0257 0.135 Uiso 1 1 calc R . .
H20B H 0.3762 0.7520 -0.1397 0.135 Uiso 1 1 calc R . .
H20C H 0.4248 0.8049 -0.1165 0.135 Uiso 1 1 calc R . .
C21 C 0.3738(2) 0.4923(3) -0.0904(6) 0.0398(18) Uani 1 1 d . . .
C22 C 0.4084(2) 0.4782(3) 0.0186(6) 0.0424(18) Uani 1 1 d . . .
C23 C 0.4080(2) 0.4055(4) 0.0925(6) 0.0402(17) Uani 1 1 d . . .
H23 H 0.4314 0.3981 0.1652 0.048 Uiso 1 1 calc R . .
C24 C 0.3745(3) 0.3442(3) 0.0629(6) 0.0397(18) Uani 1 1 d . . .
C25 C 0.3410(2) 0.3549(3) -0.0456(6) 0.0381(18) Uani 1 1 d . . .
H25 H 0.3183 0.3118 -0.0685 0.046 Uiso 1 1 calc R . .
C26 C 0.3399(2) 0.4276(3) -0.1215(5) 0.0327(17) Uani 1 1 d . . .
C27 C 0.4452(2) 0.5445(4) 0.0646(7) 0.064(2) Uani 1 1 d . . .
H27A H 0.4670 0.5222 0.1369 0.097 Uiso 1 1 calc R . .
H27B H 0.4286 0.5937 0.0951 0.097 Uiso 1 1 calc R . .
H27C H 0.4637 0.5603 -0.0085 0.097 Uiso 1 1 calc R . .
C28 C 0.3728(3) 0.2650(3) 0.1441(6) 0.055(2) Uani 1 1 d . . .
H28A H 0.3610 0.2783 0.2292 0.082 Uiso 1 1 calc R . .
H28B H 0.4051 0.2410 0.1584 0.082 Uiso 1 1 calc R . .
H28C H 0.3511 0.2246 0.0973 0.082 Uiso 1 1 calc R . .
C29 C 0.3024(2) 0.4330(3) -0.2378(5) 0.0367(17) Uani 1 1 d . . .
H29A H 0.2899 0.3770 -0.2599 0.055 Uiso 1 1 calc R . .
H29B H 0.3169 0.4565 -0.3133 0.055 Uiso 1 1 calc R . .
H29C H 0.2759 0.4690 -0.2155 0.055 Uiso 1 1 calc R . .
C30 C 0.2656(3) 0.3430(5) 0.3694(7) 0.100(3) Uani 1 1 d . . .
H30A H 0.2742 0.3201 0.2857 0.150 Uiso 1 1 calc R . .
H30B H 0.2564 0.2973 0.4259 0.150 Uiso 1 1 calc R . .
H30C H 0.2932 0.3729 0.4131 0.150 Uiso 1 1 calc R . .
C31 C 0.2110(3) 0.4800(4) 0.4906(5) 0.066(2) Uani 1 1 d . . .
H31A H 0.2434 0.4983 0.5230 0.099 Uiso 1 1 calc R . .
H31B H 0.1974 0.4461 0.5580 0.099 Uiso 1 1 calc R . .
H31C H 0.1905 0.5291 0.4708 0.099 Uiso 1 1 calc R . .
C32 C 0.1564(3) 0.3660(4) 0.2732(5) 0.045(2) Uani 1 1 d . . .
C33 C 0.1518(3) 0.3081(3) 0.1648(6) 0.0497(19) Uani 1 1 d U . .
C34 C 0.1068(3) 0.3136(3) 0.1009(6) 0.053(2) Uani 1 1 d U . .
C35 C 0.0814(3) 0.3777(3) 0.1626(6) 0.051(2) Uani 1 1 d . . .
C36 C 0.1112(3) 0.4075(3) 0.2704(6) 0.0422(19) Uani 1 1 d . . .
C37 C 0.1920(3) 0.2492(4) 0.1296(7) 0.106(4) Uani 1 1 d . . .
H37A H 0.1957 0.2038 0.1940 0.159 Uiso 1 1 calc R . .
H37B H 0.2222 0.2802 0.1304 0.159 Uiso 1 1 calc R . .
H37C H 0.1836 0.2258 0.0417 0.159 Uiso 1 1 calc R . .
C38 C 0.0842(3) 0.2545(3) -0.0034(6) 0.098(4) Uani 1 1 d . . .
H38A H 0.1069 0.2441 -0.0691 0.146 Uiso 1 1 calc R . .
H38B H 0.0548 0.2797 -0.0462 0.146 Uiso 1 1 calc R . .
H38C H 0.0762 0.2017 0.0378 0.146 Uiso 1 1 calc R . .
C39 C 0.0311(3) 0.4020(4) 0.1252(6) 0.067(3) Uani 1 1 d . . .
H39A H 0.0095 0.3604 0.1583 0.100 Uiso 1 1 calc R . .
H39B H 0.0255 0.4052 0.0292 0.100 Uiso 1 1 calc R . .
H39C H 0.0249 0.4567 0.1633 0.100 Uiso 1 1 calc R . .
C40 C 0.0952(2) 0.4670(3) 0.3743(5) 0.0355(17) Uani 1 1 d . . .
H40A H 0.0975 0.4388 0.4598 0.053 Uiso 1 1 calc R . .
H40B H 0.0619 0.4842 0.3503 0.053 Uiso 1 1 calc R . .
H40C H 0.1161 0.5164 0.3796 0.053 Uiso 1 1 calc R . .
C41 C 0.1177(2) 0.5791(3) 0.0592(5) 0.0288(15) Uani 1 1 d . . .
H41A H 0.1388 0.6155 0.0113 0.035 Uiso 1 1 calc R . .
H41B H 0.0876 0.5715 0.0009 0.035 Uiso 1 1 calc R . .
C42 C 0.1045(2) 0.6282(3) 0.1745(5) 0.0247(15) Uani 1 1 d . . .
C43 C 0.1396(2) 0.6598(3) 0.2673(5) 0.0262(15) Uani 1 1 d . . .
H43 H 0.1726 0.6512 0.2552 0.031 Uiso 1 1 calc R . .
C44 C 0.1275(2) 0.7036(3) 0.3770(5) 0.0343(17) Uani 1 1 d . . .
H44 H 0.1522 0.7239 0.4391 0.041 Uiso 1 1 calc R . .
C45 C 0.0799(3) 0.7179(3) 0.3965(5) 0.0351(18) Uani 1 1 d . . .
H45 H 0.0717 0.7480 0.4714 0.042 Uiso 1 1 calc R . .
C46 C 0.0447(2) 0.6880(3) 0.3062(5) 0.0325(16) Uani 1 1 d . . .
H46 H 0.0119 0.6974 0.3189 0.039 Uiso 1 1 calc R . .
C47 C 0.0565(2) 0.6443(3) 0.1965(5) 0.0289(15) Uani 1 1 d . . .
H47 H 0.0314 0.6247 0.1348 0.035 Uiso 1 1 calc R . .
C48 C 0.1729(3) 0.3907(3) -0.1123(5) 0.051(2) Uani 1 1 d . . .
H48A H 0.2067 0.3998 -0.1306 0.061 Uiso 1 1 calc R . .
H48B H 0.1646 0.3306 -0.1180 0.061 Uiso 1 1 calc R . .
C49 C 0.1385(2) 0.4444(3) -0.1907(5) 0.0334(15) Uani 1 1 d U . .
C50 C 0.1519(3) 0.5261(3) -0.2241(5) 0.0381(18) Uani 1 1 d . . .
H50 H 0.1841 0.5441 -0.2019 0.046 Uiso 1 1 calc R . .
C51 C 0.1196(3) 0.5799(4) -0.2877(5) 0.0390(18) Uani 1 1 d . . .
H51 H 0.1297 0.6341 -0.3107 0.047 Uiso 1 1 calc R . .
C52 C 0.0723(3) 0.5561(4) -0.3191(5) 0.0470(18) Uani 1 1 d . . .
H52 H 0.0499 0.5941 -0.3622 0.056 Uiso 1 1 calc R . .
C53 C 0.0577(3) 0.4768(4) -0.2873(6) 0.057(2) Uani 1 1 d . . .
H53 H 0.0254 0.4594 -0.3104 0.068 Uiso 1 1 calc R . .
C54 C 0.0898(3) 0.4239(4) -0.2226(6) 0.046(2) Uani 1 1 d . . .
H54 H 0.0788 0.3705 -0.1978 0.056 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 N1 2.089(6) . ?
Zr1 C48 2.262(5) . ?
Zr1 C41 2.279(5) . ?
Zr1 C32 2.433(5) . ?
Zr1 C33 2.474(5) . ?
Zr1 C36 2.514(5) . ?
Zr1 C35 2.577(7) . ?
Zr1 C34 2.600(6) . ?
Zr1 C49 2.722(5) . ?
Zr1 Si1 3.071(2) . ?
Si1 N1 1.738(4) . ?
Si1 C32 1.862(7) . ?
Si1 C30 1.867(7) . ?
Si1 C31 1.869(6) . ?
B1 C21 1.562(8) . ?
B1 C12 1.565(9) . ?
B1 C7 1.588(9) . ?
N1 C1 1.384(7) . ?
N2 C2 1.355(7) . ?
N2 C1 1.357(6) . ?
C1 C5 1.401(9) . ?
C2 C3 1.367(8) . ?
C2 C6 1.484(7) . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.392(8) . ?
C6 C7 1.407(7) . ?
C7 C8 1.397(7) . ?
C8 C9 1.379(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.365(10) . ?
C12 C17 1.421(10) . ?
C13 C14 1.411(10) . ?
C13 C18 1.518(11) . ?
C14 C15 1.321(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(12) . ?
C15 C19 1.563(11) . ?
C16 C17 1.426(9) . ?
C16 H16 0.9500 . ?
C17 C20 1.508(10) . ?
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 C26 1.419(8) . ?
C21 C22 1.423(8) . ?
C22 C23 1.389(7) . ?
C22 C27 1.520(8) . ?
C23 C24 1.370(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(8) . ?
C24 C28 1.519(7) . ?
C25 C26 1.397(7) . ?
C25 H25 0.9500 . ?
C26 C29 1.512(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C36 1.425(8) . ?
C32 C33 1.441(8) . ?
C33 C34 1.365(9) . ?
C33 C37 1.533(9) . ?
C34 C35 1.426(8) . ?
C34 C38 1.519(9) . ?
C35 C36 1.401(9) . ?
C35 C39 1.472(9) . ?
C36 C40 1.524(7) . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.490(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.394(7) . ?
C42 C47 1.403(7) . ?
C43 C44 1.391(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.471(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.406(8) . ?
C49 C50 1.413(7) . ?
C50 C51 1.367(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.360(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zr1 C48 109.8(2) . . ?
N1 Zr1 C41 102.59(19) . . ?
C48 Zr1 C41 117.38(19) . . ?
N1 Zr1 C32 70.1(2) . . ?
C48 Zr1 C32 118.0(2) . . ?
C41 Zr1 C32 123.00(18) . . ?
N1 Zr1 C33 90.5(2) . . ?
C48 Zr1 C33 85.78(19) . . ?
C41 Zr1 C33 146.40(19) . . ?
C32 Zr1 C33 34.13(19) . . ?
N1 Zr1 C36 91.2(2) . . ?
C48 Zr1 C36 135.66(19) . . ?
C41 Zr1 C36 93.99(17) . . ?
C32 Zr1 C36 33.43(19) . . ?
C33 Zr1 C36 54.45(17) . . ?
N1 Zr1 C35 121.9(2) . . ?
C48 Zr1 C35 110.2(2) . . ?
C41 Zr1 C35 94.4(2) . . ?
C32 Zr1 C35 54.4(2) . . ?
C33 Zr1 C35 53.1(2) . . ?
C36 Zr1 C35 31.9(2) . . ?
N1 Zr1 C34 120.7(2) . . ?
C48 Zr1 C34 82.90(18) . . ?
C41 Zr1 C34 122.8(2) . . ?
C32 Zr1 C34 54.1(2) . . ?
C33 Zr1 C34 31.1(2) . . ?
C36 Zr1 C34 53.10(19) . . ?
C35 Zr1 C34 31.98(18) . . ?
N1 Zr1 C49 130.51(18) . . ?
C48 Zr1 C49 32.71(19) . . ?
C41 Zr1 C49 86.23(17) . . ?
C32 Zr1 C49 142.56(19) . . ?
C33 Zr1 C49 108.65(19) . . ?
C36 Zr1 C49 137.3(2) . . ?
C35 Zr1 C49 105.4(2) . . ?
C34 Zr1 C49 91.47(19) . . ?
N1 Zr1 Si1 32.88(12) . . ?
C48 Zr1 Si1 120.76(19) . . ?
C41 Zr1 Si1 115.60(14) . . ?
C32 Zr1 Si1 37.32(17) . . ?
C33 Zr1 Si1 62.7(2) . . ?
C36 Zr1 Si1 61.35(19) . . ?
C35 Zr1 Si1 89.9(2) . . ?
C34 Zr1 Si1 89.93(19) . . ?
C49 Zr1 Si1 152.63(14) . . ?
N1 Si1 C32 93.0(3) . . ?
N1 Si1 C30 113.3(3) . . ?
C32 Si1 C30 114.4(4) . . ?
N1 Si1 C31 113.5(3) . . ?
C32 Si1 C31 115.5(3) . . ?
C30 Si1 C31 107.0(3) . . ?
N1 Si1 Zr1 40.7(2) . . ?
C32 Si1 Zr1 52.40(16) . . ?
C30 Si1 Zr1 127.9(2) . . ?
C31 Si1 Zr1 124.4(2) . . ?
C21 B1 C12 122.5(6) . . ?
C21 B1 C7 121.4(5) . . ?
C12 B1 C7 115.7(5) . . ?
C1 N1 Si1 128.1(5) . . ?
C1 N1 Zr1 125.4(4) . . ?
Si1 N1 Zr1 106.4(3) . . ?
C2 N2 C1 118.6(5) . . ?
N2 C1 N1 116.3(6) . . ?
N2 C1 C5 120.7(6) . . ?
N1 C1 C5 122.9(6) . . ?
N2 C2 C3 122.3(5) . . ?
N2 C2 C6 117.6(5) . . ?
C3 C2 C6 120.1(6) . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C1 120.3(6) . . ?
C4 C5 H5 119.8 . . ?
C1 C5 H5 119.8 . . ?
C11 C6 C7 119.7(5) . . ?
C11 C6 C2 118.1(5) . . ?
C7 C6 C2 122.1(6) . . ?
C8 C7 C6 116.9(6) . . ?
C8 C7 B1 117.1(5) . . ?
C6 C7 B1 125.6(5) . . ?
C9 C8 C7 123.4(6) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 121.3(5) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C13 C12 C17 116.0(7) . . ?
C13 C12 B1 122.8(7) . . ?
C17 C12 B1 121.1(7) . . ?
C12 C13 C14 120.9(9) . . ?
C12 C13 C18 119.6(6) . . ?
C14 C13 C18 119.5(9) . . ?
C15 C14 C13 122.2(10) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 120.6(9) . . ?
C14 C15 C19 123.8(11) . . ?
C16 C15 C19 115.5(10) . . ?
C15 C16 C17 118.6(9) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C12 C17 C16 121.5(8) . . ?
C12 C17 C20 121.3(6) . . ?
C16 C17 C20 117.2(8) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 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 . . ?
C26 C21 C22 116.8(5) . . ?
C26 C21 B1 121.5(6) . . ?
C22 C21 B1 121.7(6) . . ?
C23 C22 C21 121.2(6) . . ?
C23 C22 C27 117.2(6) . . ?
C21 C22 C27 121.5(5) . . ?
C24 C23 C22 121.4(6) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 C28 122.2(7) . . ?
C25 C24 C28 119.0(6) . . ?
C24 C25 C26 121.5(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.3(6) . . ?
C25 C26 C29 117.5(6) . . ?
C21 C26 C29 122.2(5) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 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 . . ?
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 . . ?
C36 C32 C33 105.6(6) . . ?
C36 C32 Si1 122.5(5) . . ?
C33 C32 Si1 124.4(5) . . ?
C36 C32 Zr1 76.4(3) . . ?
C33 C32 Zr1 74.5(3) . . ?
Si1 C32 Zr1 90.3(2) . . ?
C34 C33 C32 109.8(6) . . ?
C34 C33 C37 126.1(7) . . ?
C32 C33 C37 124.2(8) . . ?
C34 C33 Zr1 79.5(4) . . ?
C32 C33 Zr1 71.4(3) . . ?
C37 C33 Zr1 116.2(4) . . ?
C33 C34 C35 108.0(7) . . ?
C33 C34 C38 126.9(7) . . ?
C35 C34 C38 124.5(8) . . ?
C33 C34 Zr1 69.4(4) . . ?
C35 C34 Zr1 73.1(3) . . ?
C38 C34 Zr1 130.0(4) . . ?
C36 C35 C34 108.0(8) . . ?
C36 C35 C39 126.6(5) . . ?
C34 C35 C39 125.2(7) . . ?
C36 C35 Zr1 71.6(4) . . ?
C34 C35 Zr1 74.9(4) . . ?
C39 C35 Zr1 123.5(4) . . ?
C35 C36 C32 108.5(6) . . ?
C35 C36 C40 124.8(6) . . ?
C32 C36 C40 126.4(7) . . ?
C35 C36 Zr1 76.5(3) . . ?
C32 C36 Zr1 70.2(3) . . ?
C40 C36 Zr1 124.4(3) . . ?
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 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Zr1 123.6(3) . . ?
C42 C41 H41A 106.4 . . ?
Zr1 C41 H41A 106.4 . . ?
C42 C41 H41B 106.4 . . ?
Zr1 C41 H41B 106.4 . . ?
H41A C41 H41B 106.5 . . ?
C43 C42 C47 116.5(5) . . ?
C43 C42 C41 121.2(5) . . ?
C47 C42 C41 122.2(5) . . ?
C44 C43 C42 121.5(5) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 120.6(6) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 119.0(5) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 121.5(6) . . ?
C46 C47 H47 119.2 . . ?
C42 C47 H47 119.2 . . ?
C49 C48 Zr1 91.1(3) . . ?
C49 C48 H48A 113.4 . . ?
Zr1 C48 H48A 113.4 . . ?
C49 C48 H48B 113.4 . . ?
Zr1 C48 H48B 113.4 . . ?
H48A C48 H48B 110.7 . . ?
C54 C49 C50 115.7(6) . . ?
C54 C49 C48 124.0(6) . . ?
C50 C49 C48 119.8(6) . . ?
C54 C49 Zr1 107.7(3) . . ?
C50 C49 Zr1 100.4(3) . . ?
C48 C49 Zr1 56.2(3) . . ?
C51 C50 C49 121.3(6) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 120.7(6) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 119.7(7) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 119.4(7) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C49 123.1(6) . . ?
C53 C54 H54 118.4 . . ?
C49 C54 H54 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C48 Zr1 Si1 N1 78.7(3) . . . . ?
C41 Zr1 Si1 N1 -72.8(3) . . . . ?
C32 Zr1 Si1 N1 175.7(3) . . . . ?
C33 Zr1 Si1 N1 144.8(3) . . . . ?
C36 Zr1 Si1 N1 -152.8(3) . . . . ?
C35 Zr1 Si1 N1 -167.7(2) . . . . ?
C34 Zr1 Si1 N1 160.4(3) . . . . ?
C49 Zr1 Si1 N1 67.3(4) . . . . ?
N1 Zr1 Si1 C32 -175.7(3) . . . . ?
C48 Zr1 Si1 C32 -97.0(3) . . . . ?
C41 Zr1 Si1 C32 111.6(3) . . . . ?
C33 Zr1 Si1 C32 -30.8(3) . . . . ?
C36 Zr1 Si1 C32 31.6(3) . . . . ?
C35 Zr1 Si1 C32 16.7(3) . . . . ?
C34 Zr1 Si1 C32 -15.3(3) . . . . ?
C49 Zr1 Si1 C32 -108.4(4) . . . . ?
N1 Zr1 Si1 C30 -82.1(4) . . . . ?
C48 Zr1 Si1 C30 -3.5(4) . . . . ?
C41 Zr1 Si1 C30 -154.9(4) . . . . ?
C32 Zr1 Si1 C30 93.5(4) . . . . ?
C33 Zr1 Si1 C30 62.7(4) . . . . ?
C36 Zr1 Si1 C30 125.1(4) . . . . ?
C35 Zr1 Si1 C30 110.2(4) . . . . ?
C34 Zr1 Si1 C30 78.2(4) . . . . ?
C49 Zr1 Si1 C30 -14.8(5) . . . . ?
N1 Zr1 Si1 C31 86.8(4) . . . . ?
C48 Zr1 Si1 C31 165.5(3) . . . . ?
C41 Zr1 Si1 C31 14.0(3) . . . . ?
C32 Zr1 Si1 C31 -97.5(4) . . . . ?
C33 Zr1 Si1 C31 -128.3(3) . . . . ?
C36 Zr1 Si1 C31 -65.9(3) . . . . ?
C35 Zr1 Si1 C31 -80.8(3) . . . . ?
C34 Zr1 Si1 C31 -112.8(3) . . . . ?
C49 Zr1 Si1 C31 154.1(4) . . . . ?
C32 Si1 N1 C1 -173.4(5) . . . . ?
C30 Si1 N1 C1 -55.2(6) . . . . ?
C31 Si1 N1 C1 67.1(5) . . . . ?
Zr1 Si1 N1 C1 -176.8(6) . . . . ?
C32 Si1 N1 Zr1 3.4(3) . . . . ?
C30 Si1 N1 Zr1 121.7(4) . . . . ?
C31 Si1 N1 Zr1 -116.1(3) . . . . ?
C48 Zr1 N1 C1 60.5(4) . . . . ?
C41 Zr1 N1 C1 -65.0(4) . . . . ?
C32 Zr1 N1 C1 174.2(5) . . . . ?
C33 Zr1 N1 C1 146.2(4) . . . . ?
C36 Zr1 N1 C1 -159.4(4) . . . . ?
C35 Zr1 N1 C1 -168.5(4) . . . . ?
C34 Zr1 N1 C1 154.0(4) . . . . ?
C49 Zr1 N1 C1 30.9(5) . . . . ?
Si1 Zr1 N1 C1 177.0(5) . . . . ?
C48 Zr1 N1 Si1 -116.5(2) . . . . ?
C41 Zr1 N1 Si1 118.0(2) . . . . ?
C32 Zr1 N1 Si1 -2.8(2) . . . . ?
C33 Zr1 N1 Si1 -30.8(2) . . . . ?
C36 Zr1 N1 Si1 23.7(2) . . . . ?
C35 Zr1 N1 Si1 14.6(3) . . . . ?
C34 Zr1 N1 Si1 -23.0(3) . . . . ?
C49 Zr1 N1 Si1 -146.1(2) . . . . ?
C2 N2 C1 N1 -176.9(4) . . . . ?
C2 N2 C1 C5 1.5(8) . . . . ?
Si1 N1 C1 N2 168.4(3) . . . . ?
Zr1 N1 C1 N2 -7.9(6) . . . . ?
Si1 N1 C1 C5 -9.9(8) . . . . ?
Zr1 N1 C1 C5 173.8(5) . . . . ?
C1 N2 C2 C3 -2.2(8) . . . . ?
C1 N2 C2 C6 177.8(4) . . . . ?
N2 C2 C3 C4 2.3(9) . . . . ?
C6 C2 C3 C4 -177.7(5) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C3 C4 C5 C1 1.0(11) . . . . ?
N2 C1 C5 C4 -1.0(10) . . . . ?
N1 C1 C5 C4 177.3(6) . . . . ?
N2 C2 C6 C11 50.6(6) . . . . ?
C3 C2 C6 C11 -129.3(6) . . . . ?
N2 C2 C6 C7 -132.1(5) . . . . ?
C3 C2 C6 C7 47.9(7) . . . . ?
C11 C6 C7 C8 -2.5(7) . . . . ?
C2 C6 C7 C8 -179.7(5) . . . . ?
C11 C6 C7 B1 -175.6(5) . . . . ?
C2 C6 C7 B1 7.2(8) . . . . ?
C21 B1 C7 C8 -135.2(6) . . . . ?
C12 B1 C7 C8 37.2(8) . . . . ?
C21 B1 C7 C6 37.9(9) . . . . ?
C12 B1 C7 C6 -149.8(6) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
B1 C7 C8 C9 174.1(6) . . . . ?
C7 C8 C9 C10 1.1(9) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C9 C10 C11 C6 -1.5(8) . . . . ?
C7 C6 C11 C10 3.0(8) . . . . ?
C2 C6 C11 C10 -179.6(5) . . . . ?
C21 B1 C12 C13 55.5(10) . . . . ?
C7 B1 C12 C13 -116.8(8) . . . . ?
C21 B1 C12 C17 -128.4(7) . . . . ?
C7 B1 C12 C17 59.4(9) . . . . ?
C17 C12 C13 C14 -3.4(12) . . . . ?
B1 C12 C13 C14 172.9(8) . . . . ?
C17 C12 C13 C18 178.0(8) . . . . ?
B1 C12 C13 C18 -5.7(13) . . . . ?
C12 C13 C14 C15 2.2(16) . . . . ?
C18 C13 C14 C15 -179.1(11) . . . . ?
C13 C14 C15 C16 1.5(17) . . . . ?
C13 C14 C15 C19 -177.1(9) . . . . ?
C14 C15 C16 C17 -3.6(15) . . . . ?
C19 C15 C16 C17 175.0(7) . . . . ?
C13 C12 C17 C16 1.2(11) . . . . ?
B1 C12 C17 C16 -175.2(7) . . . . ?
C13 C12 C17 C20 -176.0(8) . . . . ?
B1 C12 C17 C20 7.7(11) . . . . ?
C15 C16 C17 C12 2.3(12) . . . . ?
C15 C16 C17 C20 179.6(8) . . . . ?
C12 B1 C21 C26 -127.7(7) . . . . ?
C7 B1 C21 C26 44.1(8) . . . . ?
C12 B1 C21 C22 52.4(9) . . . . ?
C7 B1 C21 C22 -135.7(6) . . . . ?
C26 C21 C22 C23 -1.7(8) . . . . ?
B1 C21 C22 C23 178.2(5) . . . . ?
C26 C21 C22 C27 -177.4(5) . . . . ?
B1 C21 C22 C27 2.5(9) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C27 C22 C23 C24 176.4(5) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C22 C23 C24 C28 -178.8(5) . . . . ?
C23 C24 C25 C26 -2.2(8) . . . . ?
C28 C24 C25 C26 178.1(4) . . . . ?
C24 C25 C26 C21 1.0(7) . . . . ?
C24 C25 C26 C29 179.6(5) . . . . ?
C22 C21 C26 C25 1.0(7) . . . . ?
B1 C21 C26 C25 -178.9(5) . . . . ?
C22 C21 C26 C29 -177.7(5) . . . . ?
B1 C21 C26 C29 2.4(8) . . . . ?
N1 Si1 C32 C36 -76.8(4) . . . . ?
C30 Si1 C32 C36 165.9(4) . . . . ?
C31 Si1 C32 C36 41.0(5) . . . . ?
Zr1 Si1 C32 C36 -74.0(4) . . . . ?
N1 Si1 C32 C33 68.5(5) . . . . ?
C30 Si1 C32 C33 -48.8(5) . . . . ?
C31 Si1 C32 C33 -173.7(5) . . . . ?
Zr1 Si1 C32 C33 71.3(4) . . . . ?
N1 Si1 C32 Zr1 -2.8(2) . . . . ?
C30 Si1 C32 Zr1 -120.1(2) . . . . ?
C31 Si1 C32 Zr1 115.0(2) . . . . ?
N1 Zr1 C32 C36 126.0(4) . . . . ?
C48 Zr1 C32 C36 -131.6(4) . . . . ?
C41 Zr1 C32 C36 33.6(5) . . . . ?
C33 Zr1 C32 C36 -110.7(6) . . . . ?
C35 Zr1 C32 C36 -35.9(3) . . . . ?
C34 Zr1 C32 C36 -75.5(4) . . . . ?
C49 Zr1 C32 C36 -102.4(5) . . . . ?
Si1 Zr1 C32 C36 123.5(5) . . . . ?
N1 Zr1 C32 C33 -123.3(5) . . . . ?
C48 Zr1 C32 C33 -20.9(5) . . . . ?
C41 Zr1 C32 C33 144.3(4) . . . . ?
C36 Zr1 C32 C33 110.7(6) . . . . ?
C35 Zr1 C32 C33 74.9(4) . . . . ?
C34 Zr1 C32 C33 35.2(4) . . . . ?
C49 Zr1 C32 C33 8.3(6) . . . . ?
Si1 Zr1 C32 C33 -125.8(5) . . . . ?
N1 Zr1 C32 Si1 2.50(19) . . . . ?
C48 Zr1 C32 Si1 104.9(3) . . . . ?
C41 Zr1 C32 Si1 -89.9(3) . . . . ?
C33 Zr1 C32 Si1 125.8(5) . . . . ?
C36 Zr1 C32 Si1 -123.5(5) . . . . ?
C35 Zr1 C32 Si1 -159.3(3) . . . . ?
C34 Zr1 C32 Si1 161.0(4) . . . . ?
C49 Zr1 C32 Si1 134.1(3) . . . . ?
C36 C32 C33 C34 -0.4(6) . . . . ?
Si1 C32 C33 C34 -150.4(5) . . . . ?
Zr1 C32 C33 C34 -71.0(4) . . . . ?
C36 C32 C33 C37 -179.7(5) . . . . ?
Si1 C32 C33 C37 30.2(7) . . . . ?
Zr1 C32 C33 C37 109.6(5) . . . . ?
C36 C32 C33 Zr1 70.7(3) . . . . ?
Si1 C32 C33 Zr1 -79.4(4) . . . . ?
N1 Zr1 C33 C34 167.0(4) . . . . ?
C48 Zr1 C33 C34 -83.2(4) . . . . ?
C41 Zr1 C33 C34 53.0(6) . . . . ?
C32 Zr1 C33 C34 115.2(6) . . . . ?
C36 Zr1 C33 C34 75.9(4) . . . . ?
C35 Zr1 C33 C34 36.1(4) . . . . ?
C49 Zr1 C33 C34 -59.5(4) . . . . ?
Si1 Zr1 C33 C34 148.8(4) . . . . ?
N1 Zr1 C33 C32 51.8(4) . . . . ?
C48 Zr1 C33 C32 161.6(5) . . . . ?
C41 Zr1 C33 C32 -62.2(7) . . . . ?
C36 Zr1 C33 C32 -39.3(4) . . . . ?
C35 Zr1 C33 C32 -79.1(4) . . . . ?
C34 Zr1 C33 C32 -115.2(6) . . . . ?
C49 Zr1 C33 C32 -174.7(4) . . . . ?
Si1 Zr1 C33 C32 33.6(4) . . . . ?
N1 Zr1 C33 C37 -67.8(6) . . . . ?
C48 Zr1 C33 C37 41.9(6) . . . . ?
C41 Zr1 C33 C37 178.2(5) . . . . ?
C32 Zr1 C33 C37 -119.7(9) . . . . ?
C36 Zr1 C33 C37 -158.9(8) . . . . ?
C35 Zr1 C33 C37 161.2(7) . . . . ?
C34 Zr1 C33 C37 125.2(8) . . . . ?
C49 Zr1 C33 C37 65.7(7) . . . . ?
Si1 Zr1 C33 C37 -86.0(6) . . . . ?
C32 C33 C34 C35 2.3(6) . . . . ?
C37 C33 C34 C35 -178.3(5) . . . . ?
Zr1 C33 C34 C35 -63.4(4) . . . . ?
C32 C33 C34 C38 -169.0(5) . . . . ?
C37 C33 C34 C38 10.3(9) . . . . ?
Zr1 C33 C34 C38 125.2(5) . . . . ?
C32 C33 C34 Zr1 65.7(4) . . . . ?
C37 C33 C34 Zr1 -114.9(5) . . . . ?
N1 Zr1 C34 C33 -15.2(4) . . . . ?
C48 Zr1 C34 C33 93.6(4) . . . . ?
C41 Zr1 C34 C33 -148.3(3) . . . . ?
C32 Zr1 C34 C33 -38.8(3) . . . . ?
C36 Zr1 C34 C33 -80.6(4) . . . . ?
C35 Zr1 C34 C33 -117.3(6) . . . . ?
C49 Zr1 C34 C33 125.3(4) . . . . ?
Si1 Zr1 C34 C33 -27.4(3) . . . . ?
N1 Zr1 C34 C35 102.2(5) . . . . ?
C48 Zr1 C34 C35 -149.0(5) . . . . ?
C41 Zr1 C34 C35 -30.9(6) . . . . ?
C32 Zr1 C34 C35 78.6(5) . . . . ?
C33 Zr1 C34 C35 117.3(6) . . . . ?
C36 Zr1 C34 C35 36.7(4) . . . . ?
C49 Zr1 C34 C35 -117.4(5) . . . . ?
Si1 Zr1 C34 C35 89.9(5) . . . . ?
N1 Zr1 C34 C38 -136.6(7) . . . . ?
C48 Zr1 C34 C38 -27.8(7) . . . . ?
C41 Zr1 C34 C38 90.3(7) . . . . ?
C32 Zr1 C34 C38 -160.2(8) . . . . ?
C33 Zr1 C34 C38 -121.4(9) . . . . ?
C36 Zr1 C34 C38 157.9(9) . . . . ?
C35 Zr1 C34 C38 121.2(10) . . . . ?
C49 Zr1 C34 C38 3.8(7) . . . . ?
Si1 Zr1 C34 C38 -148.8(7) . . . . ?
C33 C34 C35 C36 -3.5(6) . . . . ?
C38 C34 C35 C36 168.2(5) . . . . ?
Zr1 C34 C35 C36 -64.4(4) . . . . ?
C33 C34 C35 C39 -178.5(5) . . . . ?
C38 C34 C35 C39 -6.8(9) . . . . ?
Zr1 C34 C35 C39 120.6(5) . . . . ?
C33 C34 C35 Zr1 61.0(4) . . . . ?
C38 C34 C35 Zr1 -127.4(5) . . . . ?
N1 Zr1 C35 C36 17.4(4) . . . . ?
C48 Zr1 C35 C36 148.2(4) . . . . ?
C41 Zr1 C35 C36 -90.4(4) . . . . ?
C32 Zr1 C35 C36 37.6(4) . . . . ?
C33 Zr1 C35 C36 80.3(4) . . . . ?
C34 Zr1 C35 C36 115.3(7) . . . . ?
C49 Zr1 C35 C36 -177.7(4) . . . . ?
Si1 Zr1 C35 C36 25.3(4) . . . . ?
N1 Zr1 C35 C34 -97.9(5) . . . . ?
C48 Zr1 C35 C34 33.0(5) . . . . ?
C41 Zr1 C35 C34 154.3(5) . . . . ?
C32 Zr1 C35 C34 -77.7(5) . . . . ?
C33 Zr1 C35 C34 -35.0(4) . . . . ?
C36 Zr1 C35 C34 -115.3(7) . . . . ?
C49 Zr1 C35 C34 67.0(5) . . . . ?
Si1 Zr1 C35 C34 -90.0(5) . . . . ?
N1 Zr1 C35 C39 139.6(5) . . . . ?
C48 Zr1 C35 C39 -89.6(5) . . . . ?
C41 Zr1 C35 C39 31.8(5) . . . . ?
C32 Zr1 C35 C39 159.8(6) . . . . ?
C33 Zr1 C35 C39 -157.5(6) . . . . ?
C36 Zr1 C35 C39 122.2(6) . . . . ?
C34 Zr1 C35 C39 -122.5(8) . . . . ?
C49 Zr1 C35 C39 -55.5(5) . . . . ?
Si1 Zr1 C35 C39 147.4(5) . . . . ?
C34 C35 C36 C32 3.2(6) . . . . ?
C39 C35 C36 C32 178.2(5) . . . . ?
Zr1 C35 C36 C32 -63.4(4) . . . . ?
C34 C35 C36 C40 -170.7(4) . . . . ?
C39 C35 C36 C40 4.3(9) . . . . ?
Zr1 C35 C36 C40 122.7(5) . . . . ?
C34 C35 C36 Zr1 66.6(4) . . . . ?
C39 C35 C36 Zr1 -118.5(6) . . . . ?
C33 C32 C36 C35 -1.8(6) . . . . ?
Si1 C32 C36 C35 149.0(4) . . . . ?
Zr1 C32 C36 C35 67.5(4) . . . . ?
C33 C32 C36 C40 172.0(4) . . . . ?
Si1 C32 C36 C40 -37.2(7) . . . . ?
Zr1 C32 C36 C40 -118.7(5) . . . . ?
C33 C32 C36 Zr1 -69.3(3) . . . . ?
Si1 C32 C36 Zr1 81.5(3) . . . . ?
N1 Zr1 C36 C35 -165.3(4) . . . . ?
C48 Zr1 C36 C35 -45.0(5) . . . . ?
C41 Zr1 C36 C35 92.0(4) . . . . ?
C32 Zr1 C36 C35 -115.7(6) . . . . ?
C33 Zr1 C36 C35 -75.6(4) . . . . ?
C34 Zr1 C36 C35 -36.8(4) . . . . ?
C49 Zr1 C36 C35 3.2(5) . . . . ?
Si1 Zr1 C36 C35 -150.9(4) . . . . ?
N1 Zr1 C36 C32 -49.6(4) . . . . ?
C48 Zr1 C36 C32 70.7(6) . . . . ?
C41 Zr1 C36 C32 -152.3(4) . . . . ?
C33 Zr1 C36 C32 40.2(4) . . . . ?
C35 Zr1 C36 C32 115.7(6) . . . . ?
C34 Zr1 C36 C32 78.9(4) . . . . ?
C49 Zr1 C36 C32 119.0(4) . . . . ?
Si1 Zr1 C36 C32 -35.2(4) . . . . ?
N1 Zr1 C36 C40 71.6(6) . . . . ?
C48 Zr1 C36 C40 -168.1(5) . . . . ?
C41 Zr1 C36 C40 -31.2(6) . . . . ?
C32 Zr1 C36 C40 121.1(8) . . . . ?
C33 Zr1 C36 C40 161.3(7) . . . . ?
C35 Zr1 C36 C40 -123.1(8) . . . . ?
C34 Zr1 C36 C40 -159.9(7) . . . . ?
C49 Zr1 C36 C40 -119.9(5) . . . . ?
Si1 Zr1 C36 C40 85.9(6) . . . . ?
N1 Zr1 C41 C42 -57.7(5) . . . . ?
C48 Zr1 C41 C42 -178.0(5) . . . . ?
C32 Zr1 C41 C42 16.7(6) . . . . ?
C33 Zr1 C41 C42 52.9(7) . . . . ?
C36 Zr1 C41 C42 34.4(5) . . . . ?
C35 Zr1 C41 C42 66.4(5) . . . . ?
C34 Zr1 C41 C42 82.3(5) . . . . ?
C49 Zr1 C41 C42 171.6(5) . . . . ?
Si1 Zr1 C41 C42 -25.6(5) . . . . ?
Zr1 C41 C42 C43 65.6(6) . . . . ?
Zr1 C41 C42 C47 -113.7(5) . . . . ?
C47 C42 C43 C44 1.2(7) . . . . ?
C41 C42 C43 C44 -178.2(4) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C44 C45 C46 C47 -0.2(8) . . . . ?
C45 C46 C47 C42 0.7(8) . . . . ?
C43 C42 C47 C46 -1.1(7) . . . . ?
C41 C42 C47 C46 178.2(4) . . . . ?
N1 Zr1 C48 C49 -135.9(3) . . . . ?
C41 Zr1 C48 C49 -19.4(4) . . . . ?
C32 Zr1 C48 C49 146.7(4) . . . . ?
C33 Zr1 C48 C49 135.1(4) . . . . ?
C36 Zr1 C48 C49 110.6(4) . . . . ?
C35 Zr1 C48 C49 87.1(4) . . . . ?
C34 Zr1 C48 C49 104.0(4) . . . . ?
Si1 Zr1 C48 C49 -170.3(3) . . . . ?
Zr1 C48 C49 C54 -89.4(5) . . . . ?
Zr1 C48 C49 C50 82.3(4) . . . . ?
N1 Zr1 C49 C54 179.0(4) . . . . ?
C48 Zr1 C49 C54 119.5(6) . . . . ?
C41 Zr1 C49 C54 -77.6(4) . . . . ?
C32 Zr1 C49 C54 66.6(6) . . . . ?
C33 Zr1 C49 C54 71.5(5) . . . . ?
C36 Zr1 C49 C54 14.2(5) . . . . ?
C35 Zr1 C49 C54 15.9(5) . . . . ?
C34 Zr1 C49 C54 45.1(4) . . . . ?
Si1 Zr1 C49 C54 137.8(4) . . . . ?
N1 Zr1 C49 C50 -59.6(5) . . . . ?
C48 Zr1 C49 C50 -119.1(6) . . . . ?
C41 Zr1 C49 C50 43.7(4) . . . . ?
C32 Zr1 C49 C50 -172.0(4) . . . . ?
C33 Zr1 C49 C50 -167.1(4) . . . . ?
C36 Zr1 C49 C50 135.5(4) . . . . ?
C35 Zr1 C49 C50 137.3(4) . . . . ?
C34 Zr1 C49 C50 166.5(4) . . . . ?
Si1 Zr1 C49 C50 -100.8(4) . . . . ?
N1 Zr1 C49 C48 59.5(4) . . . . ?
C41 Zr1 C49 C48 162.8(4) . . . . ?
C32 Zr1 C49 C48 -52.9(5) . . . . ?
C33 Zr1 C49 C48 -48.0(4) . . . . ?
C36 Zr1 C49 C48 -105.4(4) . . . . ?
C35 Zr1 C49 C48 -103.6(4) . . . . ?
C34 Zr1 C49 C48 -74.4(4) . . . . ?
Si1 Zr1 C49 C48 18.3(5) . . . . ?
C54 C49 C50 C51 -2.3(7) . . . . ?
C48 C49 C50 C51 -174.7(4) . . . . ?
Zr1 C49 C50 C51 -117.9(5) . . . . ?
C49 C50 C51 C52 1.3(7) . . . . ?
C50 C51 C52 C53 -0.9(7) . . . . ?
C51 C52 C53 C54 1.6(8) . . . . ?
C52 C53 C54 C49 -2.9(8) . . . . ?
C50 C49 C54 C53 3.2(7) . . . . ?
C48 C49 C54 C53 175.2(5) . . . . ?
Zr1 C49 C54 C53 114.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_buch108
_database_code_depnum_ccdc_archive 'CCDC 1440880'
_audit_update_record             
;
2015-12-07 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'LZr(CH2SiMe3)2' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H69 B N2 Si3 Zr, 0.5(C4 H10 O)'
_chemical_formula_sum            'C50 H74 B N2 O0.50 Si3 Zr'
_chemical_formula_weight         897.41

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.1492(5)
_cell_length_b                   11.3188(5)
_cell_length_c                   20.2772(9)
_cell_angle_alpha                89.308(2)
_cell_angle_beta                 82.967(2)
_cell_angle_gamma                77.549(2)
_cell_volume                     2479.64(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12521
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      30.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Blessing, 1995'

_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  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            61402
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         30.57
_reflns_number_total             15077
_reflns_number_gt                12521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTLL-Plus, XP (Sheldrick, 1991)'
_computing_publication_material  ?

_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)+(0.0433P)²+0.6340P] 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         15077
_refine_ls_number_parameters     558
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_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 0.817834(11) 0.311244(11) 0.138444(6) 0.01317(4) Uani 1 1 d . . .
Si1 Si 0.90185(3) 0.54630(3) 0.178532(18) 0.01538(7) Uani 1 1 d . . .
N1 N 0.83653(11) 0.43256(10) 0.21428(5) 0.0184(2) Uani 1 1 d . . .
C1 C 0.77352(12) 0.41472(12) 0.27416(6) 0.0148(2) Uani 1 1 d . . .
B1 B 0.36858(13) 0.31641(13) 0.38078(7) 0.0143(3) Uani 1 1 d . . .
Si2 Si 1.04770(4) 0.06769(3) 0.209186(18) 0.01737(8) Uani 1 1 d . . .
N2 N 0.71859(10) 0.31931(10) 0.27374(5) 0.0141(2) Uani 1 1 d . . .
C2 C 0.65003(11) 0.29508(11) 0.32980(6) 0.0141(2) Uani 1 1 d . . .
Si3 Si 0.60917(4) 0.13508(3) 0.079199(18) 0.01749(8) Uani 1 1 d . . .
C3 C 0.63865(13) 0.36282(13) 0.38795(6) 0.0191(3) Uani 1 1 d . . .
H3 H 0.5918 0.3427 0.4272 0.023 Uiso 1 1 calc R . .
C4 C 0.69614(13) 0.45991(13) 0.38824(6) 0.0206(3) Uani 1 1 d . . .
H4 H 0.6889 0.5068 0.4276 0.025 Uiso 1 1 calc R . .
C5 C 0.76369(12) 0.48775(12) 0.33106(6) 0.0180(2) Uani 1 1 d . . .
H5 H 0.8027 0.5546 0.3300 0.022 Uiso 1 1 calc R . .
C6 C 0.59037(12) 0.18990(11) 0.32929(6) 0.0157(2) Uani 1 1 d . . .
C7 C 0.46701(12) 0.19656(12) 0.35868(6) 0.0159(2) Uani 1 1 d . . .
C8 C 0.42248(14) 0.08943(12) 0.36087(7) 0.0212(3) Uani 1 1 d . . .
H8 H 0.3406 0.0912 0.3811 0.025 Uiso 1 1 calc R . .
C9 C 0.49454(15) -0.01896(13) 0.33430(7) 0.0247(3) Uani 1 1 d . . .
H9 H 0.4614 -0.0897 0.3359 0.030 Uiso 1 1 calc R . .
C10 C 0.61467(15) -0.02381(13) 0.30555(7) 0.0258(3) Uani 1 1 d . . .
H10 H 0.6644 -0.0979 0.2875 0.031 Uiso 1 1 calc R . .
C11 C 0.66226(14) 0.07998(12) 0.30322(7) 0.0210(3) Uani 1 1 d . . .
H11 H 0.7449 0.0763 0.2836 0.025 Uiso 1 1 calc R . .
C12 C 0.36550(11) 0.43054(11) 0.33508(6) 0.0138(2) Uani 1 1 d . . .
C13 C 0.36769(12) 0.42049(12) 0.26544(6) 0.0152(2) Uani 1 1 d . . .
C14 C 0.37591(12) 0.51995(13) 0.22542(6) 0.0185(3) Uani 1 1 d . . .
H14 H 0.3784 0.5111 0.1787 0.022 Uiso 1 1 calc R . .
C15 C 0.38065(13) 0.63169(12) 0.25138(7) 0.0199(3) Uani 1 1 d . . .
C16 C 0.37281(13) 0.64264(12) 0.32012(7) 0.0201(3) Uani 1 1 d . . .
H16 H 0.3734 0.7187 0.3392 0.024 Uiso 1 1 calc R . .
C17 C 0.36410(12) 0.54580(12) 0.36173(6) 0.0164(2) Uani 1 1 d . . .
C18 C 0.35084(13) 0.30668(13) 0.23303(6) 0.0197(3) Uani 1 1 d . . .
H18A H 0.3405 0.3219 0.1862 0.029 Uiso 1 1 calc R . .
H18B H 0.2772 0.2825 0.2557 0.029 Uiso 1 1 calc R . .
H18C H 0.4238 0.2417 0.2362 0.029 Uiso 1 1 calc R . .
C19 C 0.39000(16) 0.73810(14) 0.20708(8) 0.0296(3) Uani 1 1 d . . .
H19A H 0.3169 0.8033 0.2183 0.044 Uiso 1 1 calc R . .
H19B H 0.3945 0.7132 0.1606 0.044 Uiso 1 1 calc R . .
H19C H 0.4646 0.7669 0.2136 0.044 Uiso 1 1 calc R . .
C20 C 0.35242(14) 0.56736(13) 0.43586(7) 0.0225(3) Uani 1 1 d . . .
H20A H 0.3508 0.6526 0.4448 0.034 Uiso 1 1 calc R . .
H20B H 0.4232 0.5162 0.4539 0.034 Uiso 1 1 calc R . .
H20C H 0.2756 0.5472 0.4570 0.034 Uiso 1 1 calc R . .
C21 C 0.27065(12) 0.30986(12) 0.44326(6) 0.0154(2) Uani 1 1 d . . .
C22 C 0.30499(13) 0.25408(13) 0.50310(7) 0.0192(3) Uani 1 1 d . . .
C23 C 0.21474(14) 0.24132(13) 0.55512(7) 0.0227(3) Uani 1 1 d . . .
H23 H 0.2400 0.2055 0.5952 0.027 Uiso 1 1 calc R . .
C24 C 0.08958(14) 0.27912(13) 0.55030(7) 0.0238(3) Uani 1 1 d . . .
C25 C 0.05524(13) 0.33562(13) 0.49244(7) 0.0226(3) Uani 1 1 d . . .
H25 H -0.0303 0.3634 0.4886 0.027 Uiso 1 1 calc R . .
C26 C 0.14214(12) 0.35305(12) 0.43968(7) 0.0184(3) Uani 1 1 d . . .
C27 C 0.43782(14) 0.20899(16) 0.51551(7) 0.0281(3) Uani 1 1 d . . .
H27A H 0.4668 0.2738 0.5361 0.042 Uiso 1 1 calc R . .
H27B H 0.4894 0.1843 0.4732 0.042 Uiso 1 1 calc R . .
H27C H 0.4435 0.1396 0.5452 0.042 Uiso 1 1 calc R . .
C28 C -0.00526(16) 0.25449(16) 0.60528(8) 0.0341(4) Uani 1 1 d . . .
H28A H -0.0878 0.2979 0.5968 0.051 Uiso 1 1 calc R . .
H28B H 0.0131 0.2821 0.6478 0.051 Uiso 1 1 calc R . .
H28C H -0.0027 0.1674 0.6070 0.051 Uiso 1 1 calc R . .
C29 C 0.09307(13) 0.41510(15) 0.37926(7) 0.0259(3) Uani 1 1 d . . .
H29A H 0.0024 0.4317 0.3857 0.039 Uiso 1 1 calc R . .
H29B H 0.1241 0.3625 0.3401 0.039 Uiso 1 1 calc R . .
H29C H 0.1208 0.4914 0.3728 0.039 Uiso 1 1 calc R . .
C30 C 0.80289(15) 0.70045(13) 0.19775(8) 0.0270(3) Uani 1 1 d . . .
H30A H 0.7156 0.6971 0.1988 0.041 Uiso 1 1 calc R . .
H30B H 0.8240 0.7567 0.1634 0.041 Uiso 1 1 calc R . .
H30C H 0.8172 0.7283 0.2411 0.041 Uiso 1 1 calc R . .
C31 C 1.05742(14) 0.54971(14) 0.20195(8) 0.0257(3) Uani 1 1 d . . .
H31A H 1.0480 0.5917 0.2449 0.039 Uiso 1 1 calc R . .
H31B H 1.1013 0.5925 0.1679 0.039 Uiso 1 1 calc R . .
H31C H 1.1049 0.4667 0.2054 0.039 Uiso 1 1 calc R . .
C32 C 0.93943(13) 0.12753(12) 0.14747(7) 0.0179(2) Uani 1 1 d . . .
H32A H 0.8824 0.0713 0.1493 0.022 Uiso 1 1 calc R . .
H32B H 0.9910 0.1122 0.1038 0.022 Uiso 1 1 calc R . .
C33 C 1.21205(14) 0.06237(14) 0.17445(8) 0.0256(3) Uani 1 1 d . . .
H33A H 1.2334 0.0105 0.1345 0.038 Uiso 1 1 calc R . .
H33B H 1.2667 0.0296 0.2077 0.038 Uiso 1 1 calc R . .
H33C H 1.2222 0.1443 0.1629 0.038 Uiso 1 1 calc R . .
C34 C 1.03540(16) -0.09119(15) 0.23111(9) 0.0333(4) Uani 1 1 d . . .
H34A H 0.9507 -0.0915 0.2508 0.050 Uiso 1 1 calc R . .
H34B H 1.0931 -0.1228 0.2631 0.050 Uiso 1 1 calc R . .
H34C H 1.0560 -0.1422 0.1909 0.050 Uiso 1 1 calc R . .
C35 C 1.01594(17) 0.16014(18) 0.28752(8) 0.0391(4) Uani 1 1 d . . .
H35A H 1.0194 0.2442 0.2770 0.059 Uiso 1 1 calc R . .
H35B H 1.0783 0.1275 0.3169 0.059 Uiso 1 1 calc R . .
H35C H 0.9335 0.1573 0.3098 0.059 Uiso 1 1 calc R . .
C36 C 0.63405(12) 0.26983(12) 0.12327(7) 0.0190(3) Uani 1 1 d . . .
H36A H 0.5882 0.2699 0.1683 0.023 Uiso 1 1 calc R . .
H36B H 0.5897 0.3411 0.1006 0.023 Uiso 1 1 calc R . .
C37 C 0.58690(17) 0.01177(14) 0.13859(8) 0.0307(3) Uani 1 1 d . . .
H37A H 0.6625 -0.0164 0.1595 0.046 Uiso 1 1 calc R . .
H37B H 0.5689 -0.0557 0.1145 0.046 Uiso 1 1 calc R . .
H37C H 0.5176 0.0428 0.1729 0.046 Uiso 1 1 calc R . .
C38 C 0.46810(16) 0.17700(15) 0.03523(9) 0.0312(3) Uani 1 1 d . . .
H38A H 0.3972 0.2157 0.0668 0.047 Uiso 1 1 calc R . .
H38B H 0.4509 0.1039 0.0164 0.047 Uiso 1 1 calc R . .
H38C H 0.4823 0.2332 -0.0005 0.047 Uiso 1 1 calc R . .
C39 C 0.74068(16) 0.06328(17) 0.01572(9) 0.0341(4) Uani 1 1 d . . .
H39A H 0.7466 0.1177 -0.0219 0.051 Uiso 1 1 calc R . .
H39B H 0.7261 -0.0134 0.0002 0.051 Uiso 1 1 calc R . .
H39C H 0.8181 0.0481 0.0358 0.051 Uiso 1 1 calc R . .
C40 C 0.90109(12) 0.48470(11) 0.09340(6) 0.0151(2) Uani 1 1 d . . .
C41 C 0.98690(12) 0.38049(12) 0.06368(6) 0.0165(2) Uani 1 1 d . . .
C42 C 0.92781(14) 0.32590(13) 0.01820(6) 0.0205(3) Uani 1 1 d . . .
C43 C 0.80482(14) 0.39471(13) 0.01893(7) 0.0221(3) Uani 1 1 d . . .
C44 C 0.78782(13) 0.49025(12) 0.06565(7) 0.0193(3) Uani 1 1 d . . .
C45 C 1.12002(13) 0.33809(13) 0.07403(7) 0.0222(3) Uani 1 1 d . . .
H45A H 1.1498 0.2544 0.0579 0.033 Uiso 1 1 calc R . .
H45B H 1.1280 0.3422 0.1215 0.033 Uiso 1 1 calc R . .
H45C H 1.1694 0.3900 0.0495 0.033 Uiso 1 1 calc R . .
C46 C 0.99148(16) 0.22323(15) -0.02848(7) 0.0306(3) Uani 1 1 d . . .
H46A H 1.0593 0.2472 -0.0572 0.046 Uiso 1 1 calc R . .
H46B H 0.9320 0.2031 -0.0559 0.046 Uiso 1 1 calc R . .
H46C H 1.0247 0.1524 -0.0028 0.046 Uiso 1 1 calc R . .
C47 C 0.71438(17) 0.38103(17) -0.02837(8) 0.0342(4) Uani 1 1 d . . .
H47A H 0.6350 0.3759 -0.0031 0.051 Uiso 1 1 calc R . .
H47B H 0.7469 0.3071 -0.0553 0.051 Uiso 1 1 calc R . .
H47C H 0.7024 0.4512 -0.0576 0.051 Uiso 1 1 calc R . .
C48 C 0.66771(14) 0.58070(14) 0.08386(9) 0.0287(3) Uani 1 1 d . . .
H48A H 0.6049 0.5637 0.0577 0.043 Uiso 1 1 calc R . .
H48B H 0.6803 0.6626 0.0745 0.043 Uiso 1 1 calc R . .
H48C H 0.6398 0.5746 0.1313 0.043 Uiso 1 1 calc R . .
O1X O 0.0000 1.0000 0.5000 0.0351(4) Uani 1 2 d S . .
C1X C 0.1224(3) 0.9960(3) 0.46484(19) 0.0349(8) Uani 0.50 1 d PD A 1
H1X1 H 0.1359 1.0789 0.4573 0.042 Uiso 0.50 1 calc PR A 1
H1X2 H 0.1316 0.9545 0.4212 0.042 Uiso 0.50 1 calc PR A 1
C2X C 0.2162(7) 0.9257(9) 0.5089(4) 0.0417(16) Uani 0.50 1 d PDU A 1
H2X1 H 0.2089 0.9699 0.5510 0.063 Uiso 0.50 1 calc PR A 1
H2X2 H 0.3002 0.9172 0.4859 0.063 Uiso 0.50 1 calc PR A 1
H2X3 H 0.1990 0.8453 0.5179 0.063 Uiso 0.50 1 calc PR A 1
C1X1 C 0.0928(3) 0.9332(3) 0.5351(2) 0.0404(9) Uani 0.50 1 d PD A 2
H1X3 H 0.0806 0.8499 0.5430 0.049 Uiso 0.50 1 calc PR A 2
H1X4 H 0.0930 0.9727 0.5784 0.049 Uiso 0.50 1 calc PR A 2
C2X1 C 0.2145(7) 0.9321(10) 0.4895(4) 0.051(2) Uani 0.50 1 d PDU A 2
H2X4 H 0.2122 0.8930 0.4470 0.077 Uiso 0.50 1 calc PR A 2
H2X5 H 0.2845 0.8872 0.5108 0.077 Uiso 0.50 1 calc PR A 2
H2X6 H 0.2241 1.0154 0.4818 0.077 Uiso 0.50 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 N1 2.1323(11) . ?
Zr1 C32 2.2430(13) . ?
Zr1 C36 2.2550(14) . ?
Zr1 C40 2.4668(13) . ?
Zr1 C44 2.4805(13) . ?
Zr1 C41 2.5247(13) . ?
Zr1 C43 2.5996(13) . ?
Zr1 C42 2.6118(13) . ?
Zr1 Si1 3.1512(4) . ?
Si1 N1 1.7222(12) . ?
Si1 C31 1.8619(15) . ?
Si1 C30 1.8693(14) . ?
Si1 C40 1.8712(13) . ?
N1 C1 1.3619(16) . ?
C1 N2 1.3520(17) . ?
C1 C5 1.4070(17) . ?
B1 C12 1.5774(19) . ?
B1 C21 1.5801(19) . ?
B1 C7 1.5804(19) . ?
Si2 C32 1.8652(14) . ?
Si2 C35 1.8670(16) . ?
Si2 C33 1.8695(15) . ?
Si2 C34 1.8768(16) . ?
N2 C2 1.3498(16) . ?
C2 C3 1.3920(17) . ?
C2 C6 1.4843(18) . ?
Si3 C36 1.8649(14) . ?
Si3 C37 1.8696(16) . ?
Si3 C38 1.8723(16) . ?
Si3 C39 1.8752(16) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3748(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.3972(18) . ?
C6 C7 1.4170(18) . ?
C7 C8 1.4043(19) . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.4143(17) . ?
C12 C13 1.4149(17) . ?
C13 C14 1.3923(19) . ?
C13 C18 1.5104(18) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 C19 1.508(2) . ?
C16 C17 1.3879(19) . ?
C16 H16 0.9500 . ?
C17 C20 1.5111(18) . ?
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 C22 1.4172(18) . ?
C21 C26 1.4211(19) . ?
C22 C23 1.3946(19) . ?
C22 C27 1.510(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 C28 1.507(2) . ?
C25 C26 1.3948(19) . ?
C25 H25 0.9500 . ?
C26 C29 1.507(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C44 1.4333(19) . ?
C40 C41 1.4349(17) . ?
C41 C42 1.4157(19) . ?
C41 C45 1.4980(19) . ?
C42 C43 1.422(2) . ?
C42 C46 1.5023(19) . ?
C43 C44 1.412(2) . ?
C43 C47 1.506(2) . ?
C44 C48 1.508(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1X C1X1 1.407(4) . ?
O1X C1X1 1.407(4) 2_576 ?
O1X C1X 1.452(3) . ?
O1X C1X 1.452(3) 2_576 ?
C1X C2X 1.542(6) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
C1X1 C2X1 1.544(7) . ?
C1X1 H1X3 0.9900 . ?
C1X1 H1X4 0.9900 . ?
C2X1 H2X4 0.9800 . ?
C2X1 H2X5 0.9800 . ?
C2X1 H2X6 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
N1 Zr1 C32 111.58(5) . . ?
N1 Zr1 C36 122.44(5) . . ?
C32 Zr1 C36 103.35(5) . . ?
N1 Zr1 C40 67.41(4) . . ?
C32 Zr1 C40 122.06(5) . . ?
C36 Zr1 C40 126.52(5) . . ?
N1 Zr1 C44 86.24(5) . . ?
C32 Zr1 C44 142.36(5) . . ?
C36 Zr1 C44 92.95(5) . . ?
C40 Zr1 C44 33.68(4) . . ?
N1 Zr1 C41 89.61(4) . . ?
C32 Zr1 C41 91.39(5) . . ?
C36 Zr1 C41 134.42(5) . . ?
C40 Zr1 C41 33.39(4) . . ?
C44 Zr1 C41 54.55(4) . . ?
N1 Zr1 C43 117.64(5) . . ?
C32 Zr1 C43 116.55(5) . . ?
C36 Zr1 C43 81.95(5) . . ?
C40 Zr1 C43 54.39(4) . . ?
C44 Zr1 C43 32.18(5) . . ?
C41 Zr1 C43 53.24(5) . . ?
N1 Zr1 C42 119.76(4) . . ?
C32 Zr1 C42 89.47(5) . . ?
C36 Zr1 C42 104.34(5) . . ?
C40 Zr1 C42 54.19(4) . . ?
C44 Zr1 C42 53.38(5) . . ?
C41 Zr1 C42 31.94(4) . . ?
C43 Zr1 C42 31.67(5) . . ?
N1 Zr1 Si1 31.07(3) . . ?
C32 Zr1 Si1 120.76(4) . . ?
C36 Zr1 Si1 134.05(4) . . ?
C40 Zr1 Si1 36.40(3) . . ?
C44 Zr1 Si1 60.37(3) . . ?
C41 Zr1 Si1 61.21(3) . . ?
C43 Zr1 Si1 88.92(3) . . ?
C42 Zr1 Si1 89.23(3) . . ?
N1 Si1 C31 114.93(7) . . ?
N1 Si1 C30 112.88(6) . . ?
C31 Si1 C30 106.51(7) . . ?
N1 Si1 C40 91.10(6) . . ?
C31 Si1 C40 115.40(6) . . ?
C30 Si1 C40 115.83(7) . . ?
N1 Si1 Zr1 39.71(4) . . ?
C31 Si1 Zr1 124.93(5) . . ?
C30 Si1 Zr1 127.78(5) . . ?
C40 Si1 Zr1 51.47(4) . . ?
C1 N1 Si1 136.00(9) . . ?
C1 N1 Zr1 113.15(9) . . ?
Si1 N1 Zr1 109.22(5) . . ?
N2 C1 N1 113.08(11) . . ?
N2 C1 C5 122.44(12) . . ?
N1 C1 C5 124.47(12) . . ?
C12 B1 C21 124.08(11) . . ?
C12 B1 C7 118.08(11) . . ?
C21 B1 C7 117.52(11) . . ?
C32 Si2 C35 112.97(7) . . ?
C32 Si2 C33 111.35(7) . . ?
C35 Si2 C33 107.26(8) . . ?
C32 Si2 C34 109.61(7) . . ?
C35 Si2 C34 108.22(9) . . ?
C33 Si2 C34 107.21(7) . . ?
C2 N2 C1 118.46(10) . . ?
N2 C2 C3 121.69(12) . . ?
N2 C2 C6 118.33(11) . . ?
C3 C2 C6 119.93(11) . . ?
C36 Si3 C37 111.29(7) . . ?
C36 Si3 C38 110.31(7) . . ?
C37 Si3 C38 107.98(8) . . ?
C36 Si3 C39 114.77(7) . . ?
C37 Si3 C39 105.08(8) . . ?
C38 Si3 C39 107.05(8) . . ?
C4 C3 C2 119.55(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.49(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C1 118.34(13) . . ?
C4 C5 H5 120.8 . . ?
C1 C5 H5 120.8 . . ?
C11 C6 C7 120.04(12) . . ?
C11 C6 C2 118.08(12) . . ?
C7 C6 C2 121.72(11) . . ?
C8 C7 C6 117.44(12) . . ?
C8 C7 B1 116.14(12) . . ?
C6 C7 B1 125.90(12) . . ?
C9 C8 C7 121.92(13) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 119.90(14) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.75(13) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 120.94(13) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C17 C12 C13 117.47(12) . . ?
C17 C12 B1 121.46(11) . . ?
C13 C12 B1 121.04(11) . . ?
C14 C13 C12 120.08(12) . . ?
C14 C13 C18 118.09(11) . . ?
C12 C13 C18 121.64(12) . . ?
C15 C14 C13 122.33(12) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 117.37(12) . . ?
C14 C15 C19 121.44(13) . . ?
C16 C15 C19 121.16(13) . . ?
C17 C16 C15 122.02(12) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C12 120.57(12) . . ?
C16 C17 C20 118.17(12) . . ?
C12 C17 C20 121.26(12) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 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 . . ?
C22 C21 C26 117.13(12) . . ?
C22 C21 B1 122.25(12) . . ?
C26 C21 B1 120.48(11) . . ?
C23 C22 C21 120.41(13) . . ?
C23 C22 C27 116.31(12) . . ?
C21 C22 C27 123.26(12) . . ?
C24 C23 C22 122.16(14) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 117.77(13) . . ?
C23 C24 C28 120.62(15) . . ?
C25 C24 C28 121.56(15) . . ?
C24 C25 C26 122.13(14) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 120.31(13) . . ?
C25 C26 C29 117.08(13) . . ?
C21 C26 C29 122.58(12) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 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 . . ?
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 . . ?
Si2 C32 Zr1 130.85(7) . . ?
Si2 C32 H32A 104.6 . . ?
Zr1 C32 H32A 104.6 . . ?
Si2 C32 H32B 104.6 . . ?
Zr1 C32 H32B 104.6 . . ?
H32A C32 H32B 105.7 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 Zr1 126.57(7) . . ?
Si3 C36 H36A 105.7 . . ?
Zr1 C36 H36A 105.7 . . ?
Si3 C36 H36B 105.7 . . ?
Zr1 C36 H36B 105.7 . . ?
H36A C36 H36B 106.1 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C40 C41 106.22(11) . . ?
C44 C40 Si1 121.44(9) . . ?
C41 C40 Si1 125.02(10) . . ?
C44 C40 Zr1 73.68(8) . . ?
C41 C40 Zr1 75.52(7) . . ?
Si1 C40 Zr1 92.13(5) . . ?
C42 C41 C40 108.74(12) . . ?
C42 C41 C45 123.97(12) . . ?
C40 C41 C45 127.17(12) . . ?
C42 C41 Zr1 77.42(8) . . ?
C40 C41 Zr1 71.09(7) . . ?
C45 C41 Zr1 120.91(9) . . ?
C41 C42 C43 108.10(12) . . ?
C41 C42 C46 124.68(14) . . ?
C43 C42 C46 126.77(13) . . ?
C41 C42 Zr1 70.64(7) . . ?
C43 C42 Zr1 73.69(8) . . ?
C46 C42 Zr1 127.38(10) . . ?
C44 C43 C42 107.82(12) . . ?
C44 C43 C47 125.08(14) . . ?
C42 C43 C47 126.52(14) . . ?
C44 C43 Zr1 69.26(8) . . ?
C42 C43 Zr1 74.64(8) . . ?
C47 C43 Zr1 128.43(10) . . ?
C43 C44 C40 109.11(12) . . ?
C43 C44 C48 124.59(13) . . ?
C40 C44 C48 126.29(13) . . ?
C43 C44 Zr1 78.56(8) . . ?
C40 C44 Zr1 72.64(7) . . ?
C48 C44 Zr1 114.24(10) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1X1 O1X C1X1 180.0(3) . 2_576 ?
C1X1 O1X C1X 68.7(2) . . ?
C1X1 O1X C1X 111.3(2) 2_576 . ?
C1X1 O1X C1X 111.3(2) . 2_576 ?
C1X1 O1X C1X 68.7(2) 2_576 2_576 ?
C1X O1X C1X 179.998(2) . 2_576 ?
O1X C1X C2X 106.8(4) . . ?
O1X C1X H1X1 110.4 . . ?
C2X C1X H1X1 110.4 . . ?
O1X C1X H1X2 110.4 . . ?
C2X C1X H1X2 110.4 . . ?
H1X1 C1X H1X2 108.6 . . ?
O1X C1X1 C2X1 104.4(4) . . ?
O1X C1X1 H1X3 110.9 . . ?
C2X1 C1X1 H1X3 110.9 . . ?
O1X C1X1 H1X4 110.9 . . ?
C2X1 C1X1 H1X4 110.9 . . ?
H1X3 C1X1 H1X4 108.9 . . ?
C1X1 C2X1 H2X4 109.5 . . ?
C1X1 C2X1 H2X5 109.5 . . ?
H2X4 C2X1 H2X5 109.5 . . ?
C1X1 C2X1 H2X6 109.5 . . ?
H2X4 C2X1 H2X6 109.5 . . ?
H2X5 C2X1 H2X6 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
C32 Zr1 Si1 N1 -80.88(8) . . . . ?
C36 Zr1 Si1 N1 80.83(8) . . . . ?
C40 Zr1 Si1 N1 175.60(8) . . . . ?
C44 Zr1 Si1 N1 142.93(7) . . . . ?
C41 Zr1 Si1 N1 -153.74(7) . . . . ?
C43 Zr1 Si1 N1 158.52(7) . . . . ?
C42 Zr1 Si1 N1 -169.81(7) . . . . ?
N1 Zr1 Si1 C31 87.93(9) . . . . ?
C32 Zr1 Si1 C31 7.05(7) . . . . ?
C36 Zr1 Si1 C31 168.76(8) . . . . ?
C40 Zr1 Si1 C31 -96.47(8) . . . . ?
C44 Zr1 Si1 C31 -129.14(7) . . . . ?
C41 Zr1 Si1 C31 -65.81(7) . . . . ?
C43 Zr1 Si1 C31 -113.54(7) . . . . ?
C42 Zr1 Si1 C31 -81.87(7) . . . . ?
N1 Zr1 Si1 C30 -80.59(9) . . . . ?
C32 Zr1 Si1 C30 -161.47(8) . . . . ?
C36 Zr1 Si1 C30 0.24(9) . . . . ?
C40 Zr1 Si1 C30 95.01(8) . . . . ?
C44 Zr1 Si1 C30 62.34(8) . . . . ?
C41 Zr1 Si1 C30 125.67(8) . . . . ?
C43 Zr1 Si1 C30 77.94(7) . . . . ?
C42 Zr1 Si1 C30 109.61(7) . . . . ?
N1 Zr1 Si1 C40 -175.60(8) . . . . ?
C32 Zr1 Si1 C40 103.52(6) . . . . ?
C36 Zr1 Si1 C40 -94.77(7) . . . . ?
C44 Zr1 Si1 C40 -32.67(6) . . . . ?
C41 Zr1 Si1 C40 30.66(6) . . . . ?
C43 Zr1 Si1 C40 -17.08(6) . . . . ?
C42 Zr1 Si1 C40 14.59(6) . . . . ?
C31 Si1 N1 C1 80.85(15) . . . . ?
C30 Si1 N1 C1 -41.59(16) . . . . ?
C40 Si1 N1 C1 -160.34(14) . . . . ?
Zr1 Si1 N1 C1 -163.78(18) . . . . ?
C31 Si1 N1 Zr1 -115.37(7) . . . . ?
C30 Si1 N1 Zr1 122.20(7) . . . . ?
C40 Si1 N1 Zr1 3.44(6) . . . . ?
C32 Zr1 N1 C1 -78.02(10) . . . . ?
C36 Zr1 N1 C1 45.04(11) . . . . ?
C40 Zr1 N1 C1 165.00(11) . . . . ?
C44 Zr1 N1 C1 136.15(10) . . . . ?
C41 Zr1 N1 C1 -169.36(10) . . . . ?
C43 Zr1 N1 C1 143.41(9) . . . . ?
C42 Zr1 N1 C1 179.58(9) . . . . ?
Si1 Zr1 N1 C1 167.82(14) . . . . ?
C32 Zr1 N1 Si1 114.16(6) . . . . ?
C36 Zr1 N1 Si1 -122.78(6) . . . . ?
C40 Zr1 N1 Si1 -2.83(5) . . . . ?
C44 Zr1 N1 Si1 -31.68(6) . . . . ?
C41 Zr1 N1 Si1 22.82(6) . . . . ?
C43 Zr1 N1 Si1 -24.41(8) . . . . ?
C42 Zr1 N1 Si1 11.76(8) . . . . ?
Si1 N1 C1 N2 167.03(11) . . . . ?
Zr1 N1 C1 N2 3.70(14) . . . . ?
Si1 N1 C1 C5 -12.1(2) . . . . ?
Zr1 N1 C1 C5 -175.43(10) . . . . ?
N1 C1 N2 C2 -177.89(11) . . . . ?
C5 C1 N2 C2 1.25(18) . . . . ?
C1 N2 C2 C3 -2.35(18) . . . . ?
C1 N2 C2 C6 -179.69(11) . . . . ?
N2 C2 C3 C4 1.8(2) . . . . ?
C6 C2 C3 C4 179.09(12) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C1 -1.0(2) . . . . ?
N2 C1 C5 C4 0.4(2) . . . . ?
N1 C1 C5 C4 179.45(13) . . . . ?
N2 C2 C6 C11 47.45(17) . . . . ?
C3 C2 C6 C11 -129.93(14) . . . . ?
N2 C2 C6 C7 -137.25(12) . . . . ?
C3 C2 C6 C7 45.37(18) . . . . ?
C11 C6 C7 C8 0.73(19) . . . . ?
C2 C6 C7 C8 -174.48(12) . . . . ?
C11 C6 C7 B1 -170.64(12) . . . . ?
C2 C6 C7 B1 14.15(19) . . . . ?
C12 B1 C7 C8 -132.72(13) . . . . ?
C21 B1 C7 C8 41.06(17) . . . . ?
C12 B1 C7 C6 38.75(18) . . . . ?
C21 B1 C7 C6 -147.47(13) . . . . ?
C6 C7 C8 C9 -1.3(2) . . . . ?
B1 C7 C8 C9 170.93(13) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C9 C10 C11 C6 -0.3(2) . . . . ?
C7 C6 C11 C10 0.0(2) . . . . ?
C2 C6 C11 C10 175.40(13) . . . . ?
C21 B1 C12 C17 55.41(18) . . . . ?
C7 B1 C12 C17 -131.25(13) . . . . ?
C21 B1 C12 C13 -126.46(13) . . . . ?
C7 B1 C12 C13 46.88(17) . . . . ?
C17 C12 C13 C14 3.87(18) . . . . ?
B1 C12 C13 C14 -174.33(12) . . . . ?
C17 C12 C13 C18 -171.07(12) . . . . ?
B1 C12 C13 C18 10.73(19) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
C18 C13 C14 C15 174.28(12) . . . . ?
C13 C14 C15 C16 -2.0(2) . . . . ?
C13 C14 C15 C19 179.78(13) . . . . ?
C14 C15 C16 C17 1.8(2) . . . . ?
C19 C15 C16 C17 179.98(13) . . . . ?
C15 C16 C17 C12 1.3(2) . . . . ?
C15 C16 C17 C20 -178.33(13) . . . . ?
C13 C12 C17 C16 -4.12(19) . . . . ?
B1 C12 C17 C16 174.07(12) . . . . ?
C13 C12 C17 C20 175.53(12) . . . . ?
B1 C12 C17 C20 -6.28(19) . . . . ?
C12 B1 C21 C22 -139.79(13) . . . . ?
C7 B1 C21 C22 46.84(18) . . . . ?
C12 B1 C21 C26 44.62(18) . . . . ?
C7 B1 C21 C26 -128.75(13) . . . . ?
C26 C21 C22 C23 1.1(2) . . . . ?
B1 C21 C22 C23 -174.67(12) . . . . ?
C26 C21 C22 C27 -177.10(13) . . . . ?
B1 C21 C22 C27 7.2(2) . . . . ?
C21 C22 C23 C24 1.6(2) . . . . ?
C27 C22 C23 C24 179.87(14) . . . . ?
C22 C23 C24 C25 -2.6(2) . . . . ?
C22 C23 C24 C28 174.87(14) . . . . ?
C23 C24 C25 C26 1.0(2) . . . . ?
C28 C24 C25 C26 -176.44(14) . . . . ?
C24 C25 C26 C21 1.6(2) . . . . ?
C24 C25 C26 C29 179.66(14) . . . . ?
C22 C21 C26 C25 -2.59(19) . . . . ?
B1 C21 C26 C25 173.22(12) . . . . ?
C22 C21 C26 C29 179.44(13) . . . . ?
B1 C21 C26 C29 -4.7(2) . . . . ?
C35 Si2 C32 Zr1 19.36(13) . . . . ?
C33 Si2 C32 Zr1 -101.41(10) . . . . ?
C34 Si2 C32 Zr1 140.13(10) . . . . ?
N1 Zr1 C32 Si2 0.84(11) . . . . ?
C36 Zr1 C32 Si2 -132.53(9) . . . . ?
C40 Zr1 C32 Si2 76.97(10) . . . . ?
C44 Zr1 C32 Si2 114.25(10) . . . . ?
C41 Zr1 C32 Si2 90.97(9) . . . . ?
C43 Zr1 C32 Si2 139.90(8) . . . . ?
C42 Zr1 C32 Si2 122.86(9) . . . . ?
Si1 Zr1 C32 Si2 34.07(11) . . . . ?
C37 Si3 C36 Zr1 94.14(10) . . . . ?
C38 Si3 C36 Zr1 -146.03(9) . . . . ?
C39 Si3 C36 Zr1 -25.03(12) . . . . ?
N1 Zr1 C36 Si3 -159.48(7) . . . . ?
C32 Zr1 C36 Si3 -32.70(10) . . . . ?
C40 Zr1 C36 Si3 116.01(8) . . . . ?
C44 Zr1 C36 Si3 113.10(9) . . . . ?
C41 Zr1 C36 Si3 72.81(11) . . . . ?
C43 Zr1 C36 Si3 82.78(9) . . . . ?
C42 Zr1 C36 Si3 60.21(9) . . . . ?
Si1 Zr1 C36 Si3 163.39(5) . . . . ?
N1 Si1 C40 C44 69.33(11) . . . . ?
C31 Si1 C40 C44 -172.26(11) . . . . ?
C30 Si1 C40 C44 -46.86(13) . . . . ?
Zr1 Si1 C40 C44 72.13(10) . . . . ?
N1 Si1 C40 C41 -76.58(12) . . . . ?
C31 Si1 C40 C41 41.83(14) . . . . ?
C30 Si1 C40 C41 167.24(11) . . . . ?
Zr1 Si1 C40 C41 -73.77(11) . . . . ?
N1 Si1 C40 Zr1 -2.81(5) . . . . ?
C31 Si1 C40 Zr1 115.60(7) . . . . ?
C30 Si1 C40 Zr1 -118.99(6) . . . . ?
N1 Zr1 C40 C44 -119.75(8) . . . . ?
C32 Zr1 C40 C44 138.16(8) . . . . ?
C36 Zr1 C40 C44 -5.24(9) . . . . ?
C41 Zr1 C40 C44 112.10(11) . . . . ?
C43 Zr1 C40 C44 36.62(8) . . . . ?
C42 Zr1 C40 C44 75.89(8) . . . . ?
Si1 Zr1 C40 C44 -122.21(9) . . . . ?
N1 Zr1 C40 C41 128.16(9) . . . . ?
C32 Zr1 C40 C41 26.07(9) . . . . ?
C36 Zr1 C40 C41 -117.34(8) . . . . ?
C44 Zr1 C40 C41 -112.10(11) . . . . ?
C43 Zr1 C40 C41 -75.47(8) . . . . ?
C42 Zr1 C40 C41 -36.21(8) . . . . ?
Si1 Zr1 C40 C41 125.70(10) . . . . ?
N1 Zr1 C40 Si1 2.46(5) . . . . ?
C32 Zr1 C40 Si1 -99.63(6) . . . . ?
C36 Zr1 C40 Si1 116.97(6) . . . . ?
C44 Zr1 C40 Si1 122.21(9) . . . . ?
C41 Zr1 C40 Si1 -125.70(10) . . . . ?
C43 Zr1 C40 Si1 158.83(7) . . . . ?
C42 Zr1 C40 Si1 -161.90(7) . . . . ?
C44 C40 C41 C42 1.11(14) . . . . ?
Si1 C40 C41 C42 151.24(10) . . . . ?
Zr1 C40 C41 C42 68.95(9) . . . . ?
C44 C40 C41 C45 177.22(13) . . . . ?
Si1 C40 C41 C45 -32.65(19) . . . . ?
Zr1 C40 C41 C45 -114.94(13) . . . . ?
C44 C40 C41 Zr1 -67.83(9) . . . . ?
Si1 C40 C41 Zr1 82.30(9) . . . . ?
N1 Zr1 C41 C42 -161.66(8) . . . . ?
C32 Zr1 C41 C42 86.76(9) . . . . ?
C36 Zr1 C41 C42 -23.55(11) . . . . ?
C40 Zr1 C41 C42 -115.11(12) . . . . ?
C44 Zr1 C41 C42 -76.00(9) . . . . ?
C43 Zr1 C41 C42 -35.91(8) . . . . ?
Si1 Zr1 C41 C42 -148.46(9) . . . . ?
N1 Zr1 C41 C40 -46.55(8) . . . . ?
C32 Zr1 C41 C40 -158.13(8) . . . . ?
C36 Zr1 C41 C40 91.55(9) . . . . ?
C44 Zr1 C41 C40 39.11(7) . . . . ?
C43 Zr1 C41 C40 79.20(8) . . . . ?
C42 Zr1 C41 C40 115.11(12) . . . . ?
Si1 Zr1 C41 C40 -33.36(6) . . . . ?
N1 Zr1 C41 C45 76.08(11) . . . . ?
C32 Zr1 C41 C45 -35.49(11) . . . . ?
C36 Zr1 C41 C45 -145.81(10) . . . . ?
C40 Zr1 C41 C45 122.63(14) . . . . ?
C44 Zr1 C41 C45 161.74(12) . . . . ?
C43 Zr1 C41 C45 -158.17(12) . . . . ?
C42 Zr1 C41 C45 -122.26(14) . . . . ?
Si1 Zr1 C41 C45 89.28(10) . . . . ?
C40 C41 C42 C43 -0.11(15) . . . . ?
C45 C41 C42 C43 -176.37(12) . . . . ?
Zr1 C41 C42 C43 64.66(10) . . . . ?
C40 C41 C42 C46 172.59(13) . . . . ?
C45 C41 C42 C46 -3.7(2) . . . . ?
Zr1 C41 C42 C46 -122.64(14) . . . . ?
C40 C41 C42 Zr1 -64.77(9) . . . . ?
C45 C41 C42 Zr1 118.97(13) . . . . ?
N1 Zr1 C42 C41 21.25(10) . . . . ?
C32 Zr1 C42 C41 -93.48(8) . . . . ?
C36 Zr1 C42 C41 162.87(8) . . . . ?
C40 Zr1 C42 C41 37.91(8) . . . . ?
C44 Zr1 C42 C41 79.98(9) . . . . ?
C43 Zr1 C42 C41 116.48(12) . . . . ?
Si1 Zr1 C42 C41 27.29(8) . . . . ?
N1 Zr1 C42 C43 -95.23(9) . . . . ?
C32 Zr1 C42 C43 150.04(9) . . . . ?
C36 Zr1 C42 C43 46.39(9) . . . . ?
C40 Zr1 C42 C43 -78.57(9) . . . . ?
C44 Zr1 C42 C43 -36.49(8) . . . . ?
C41 Zr1 C42 C43 -116.48(12) . . . . ?
Si1 Zr1 C42 C43 -89.19(8) . . . . ?
N1 Zr1 C42 C46 140.62(13) . . . . ?
C32 Zr1 C42 C46 25.89(14) . . . . ?
C36 Zr1 C42 C46 -77.76(14) . . . . ?
C40 Zr1 C42 C46 157.28(15) . . . . ?
C44 Zr1 C42 C46 -160.65(15) . . . . ?
C41 Zr1 C42 C46 119.37(17) . . . . ?
C43 Zr1 C42 C46 -124.15(17) . . . . ?
Si1 Zr1 C42 C46 146.66(13) . . . . ?
C41 C42 C43 C44 -0.97(16) . . . . ?
C46 C42 C43 C44 -173.47(14) . . . . ?
Zr1 C42 C43 C44 61.71(10) . . . . ?
C41 C42 C43 C47 170.55(14) . . . . ?
C46 C42 C43 C47 -2.0(2) . . . . ?
Zr1 C42 C43 C47 -126.78(15) . . . . ?
C41 C42 C43 Zr1 -62.68(9) . . . . ?
C46 C42 C43 Zr1 124.82(15) . . . . ?
N1 Zr1 C43 C44 -13.71(10) . . . . ?
C32 Zr1 C43 C44 -150.24(8) . . . . ?
C36 Zr1 C43 C44 108.80(9) . . . . ?
C40 Zr1 C43 C44 -38.40(8) . . . . ?
C41 Zr1 C43 C44 -80.08(9) . . . . ?
C42 Zr1 C43 C44 -116.31(12) . . . . ?
Si1 Zr1 C43 C44 -26.03(8) . . . . ?
N1 Zr1 C43 C42 102.60(9) . . . . ?
C32 Zr1 C43 C42 -33.93(10) . . . . ?
C36 Zr1 C43 C42 -134.89(9) . . . . ?
C40 Zr1 C43 C42 77.91(9) . . . . ?
C44 Zr1 C43 C42 116.31(12) . . . . ?
C41 Zr1 C43 C42 36.23(8) . . . . ?
Si1 Zr1 C43 C42 90.29(8) . . . . ?
N1 Zr1 C43 C47 -132.66(14) . . . . ?
C32 Zr1 C43 C47 90.80(15) . . . . ?
C36 Zr1 C43 C47 -10.15(14) . . . . ?
C40 Zr1 C43 C47 -157.36(16) . . . . ?
C44 Zr1 C43 C47 -118.95(18) . . . . ?
C41 Zr1 C43 C47 160.97(16) . . . . ?
C42 Zr1 C43 C47 124.74(18) . . . . ?
Si1 Zr1 C43 C47 -144.98(14) . . . . ?
C42 C43 C44 C40 1.68(16) . . . . ?
C47 C43 C44 C40 -169.98(14) . . . . ?
Zr1 C43 C44 C40 66.90(9) . . . . ?
C42 C43 C44 C48 -176.89(13) . . . . ?
C47 C43 C44 C48 11.4(2) . . . . ?
Zr1 C43 C44 C48 -111.67(14) . . . . ?
C42 C43 C44 Zr1 -65.22(10) . . . . ?
C47 C43 C44 Zr1 123.11(14) . . . . ?
C41 C40 C44 C43 -1.72(15) . . . . ?
Si1 C40 C44 C43 -153.16(10) . . . . ?
Zr1 C40 C44 C43 -70.84(10) . . . . ?
C41 C40 C44 C48 176.82(13) . . . . ?
Si1 C40 C44 C48 25.38(19) . . . . ?
Zr1 C40 C44 C48 107.70(14) . . . . ?
C41 C40 C44 Zr1 69.12(9) . . . . ?
Si1 C40 C44 Zr1 -82.33(9) . . . . ?
N1 Zr1 C44 C43 167.85(9) . . . . ?
C32 Zr1 C44 C43 46.64(12) . . . . ?
C36 Zr1 C44 C43 -69.81(9) . . . . ?
C40 Zr1 C44 C43 114.40(12) . . . . ?
C41 Zr1 C44 C43 75.65(9) . . . . ?
C42 Zr1 C44 C43 35.89(8) . . . . ?
Si1 Zr1 C44 C43 149.69(9) . . . . ?
N1 Zr1 C44 C40 53.45(8) . . . . ?
C32 Zr1 C44 C40 -67.77(11) . . . . ?
C36 Zr1 C44 C40 175.78(8) . . . . ?
C41 Zr1 C44 C40 -38.75(7) . . . . ?
C43 Zr1 C44 C40 -114.40(12) . . . . ?
C42 Zr1 C44 C40 -78.51(8) . . . . ?
Si1 Zr1 C44 C40 35.28(6) . . . . ?
N1 Zr1 C44 C48 -69.18(11) . . . . ?
C32 Zr1 C44 C48 169.60(10) . . . . ?
C36 Zr1 C44 C48 53.15(11) . . . . ?
C40 Zr1 C44 C48 -122.63(14) . . . . ?
C41 Zr1 C44 C48 -161.38(12) . . . . ?
C43 Zr1 C44 C48 122.97(15) . . . . ?
C42 Zr1 C44 C48 158.86(13) . . . . ?
Si1 Zr1 C44 C48 -87.35(10) . . . . ?
C1X1 O1X C1X C2X -2.3(5) . . . . ?
C1X1 O1X C1X C2X 177.7(5) 2_576 . . . ?
C1X O1X C1X C2X -16(37) 2_576 . . . ?
C1X1 O1X C1X1 C2X1 94(32) 2_576 . . . ?
C1X O1X C1X1 C2X1 -3.1(5) . . . . ?
C1X O1X C1X1 C2X1 176.9(5) 2_576 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.57
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.064
