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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX2215abs
_database_code_depnum_ccdc_archive 'CCDC 2244173'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H34 Si2 Zr'
_chemical_formula_weight         529.96

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.154(2)
_cell_length_b                   10.966(3)
_cell_length_c                   14.773(4)
_cell_angle_alpha                75.293(5)
_cell_angle_beta                 76.747(5)
_cell_angle_gamma                68.400(5)
_cell_volume                     1318.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9167
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.64

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            66697
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.442
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5744
_reflns_number_gt                5412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.9859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5744
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65954(18) 0.64631(15) 0.71278(11) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.56613(16) 0.76271(15) 0.73280(10) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.54960(18) 0.87443(15) 0.75689(11) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.8752(2) 0.38146(16) 0.65945(13) 0.0305(3) Uani 1 1 d . . . . .
H4A H 0.960710 0.420493 0.640710 0.046 Uiso 1 1 calc R U . . .
H4B H 0.891399 0.318832 0.618225 0.046 Uiso 1 1 calc R U . . .
H4C H 0.875853 0.333927 0.725277 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6599(2) 0.58068(18) 0.51966(13) 0.0347(4) Uani 1 1 d . . . . .
H5A H 0.556987 0.651176 0.513549 0.052 Uiso 1 1 calc R U . . .
H5B H 0.666700 0.507253 0.490723 0.052 Uiso 1 1 calc R U . . .
H5C H 0.745597 0.616791 0.487538 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5180(2) 0.4436(2) 0.70259(15) 0.0394(4) Uani 1 1 d . . . . .
H6A H 0.518723 0.415033 0.770996 0.059 Uiso 1 1 calc R U . . .
H6B H 0.535337 0.366523 0.674571 0.059 Uiso 1 1 calc R U . . .
H6C H 0.415081 0.510830 0.690678 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2900(2) 1.13625(18) 0.71862(13) 0.0378(4) Uani 1 1 d . . . . .
H7A H 0.361601 1.168421 0.665729 0.057 Uiso 1 1 calc R U . . .
H7B H 0.212805 1.211891 0.746131 0.057 Uiso 1 1 calc R U . . .
H7C H 0.233621 1.092256 0.695647 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2670(2) 0.96405(19) 0.91485(12) 0.0342(4) Uani 1 1 d . . . . .
H8A H 0.194460 0.934259 0.893192 0.051 Uiso 1 1 calc R U . . .
H8B H 0.205621 1.040450 0.946021 0.051 Uiso 1 1 calc R U . . .
H8C H 0.327462 0.890962 0.959754 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5150(2) 1.10436(17) 0.84934(13) 0.0323(4) Uani 1 1 d . . . . .
H9A H 0.564112 1.048694 0.904870 0.048 Uiso 1 1 calc R U . . .
H9B H 0.439436 1.188886 0.865628 0.048 Uiso 1 1 calc R U . . .
H9C H 0.597580 1.122388 0.797769 0.048 Uiso 1 1 calc R U . . .
C10 C 1.07276(18) 0.67221(17) 0.64097(11) 0.0258(3) Uani 1 1 d . . . . .
H10 H 1.147853 0.587031 0.659311 0.031 Uiso 1 1 calc R U . . .
C11 C 0.95402(18) 0.69794(16) 0.58581(11) 0.0248(3) Uani 1 1 d . . . . .
H11 H 0.933377 0.633488 0.562682 0.030 Uiso 1 1 calc R U . . .
C12 C 0.87043(18) 0.83808(16) 0.57097(10) 0.0216(3) Uani 1 1 d . . . . .
C13 C 0.74229(19) 0.91984(17) 0.52124(11) 0.0271(3) Uani 1 1 d . . . . .
H13 H 0.694730 0.881770 0.489902 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6883(2) 1.05407(18) 0.51906(12) 0.0315(4) Uani 1 1 d . . . . .
H14 H 0.604295 1.109689 0.484353 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7548(2) 1.11238(17) 0.56749(12) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.714367 1.206260 0.564463 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8757(2) 1.03676(17) 0.61845(11) 0.0280(3) Uani 1 1 d . . . . .
H16 H 0.916914 1.076978 0.652045 0.034 Uiso 1 1 calc R U . . .
C17 C 0.93876(18) 0.89682(16) 0.62027(10) 0.0226(3) Uani 1 1 d . . . . .
C18 C 1.06339(18) 0.79237(17) 0.66498(11) 0.0245(3) Uani 1 1 d . . . . .
C19 C 1.1637(2) 0.8069(2) 0.72669(12) 0.0329(4) Uani 1 1 d . . . . .
H19A H 1.118896 0.897601 0.741952 0.040 Uiso 1 1 calc R U . . .
H19B H 1.272973 0.794986 0.692273 0.040 Uiso 1 1 calc R U . . .
C20 C 1.1687(2) 0.70260(19) 0.81846(12) 0.0321(4) Uani 1 1 d . . . . .
H20A H 1.236040 0.613276 0.804653 0.039 Uiso 1 1 calc R U . . .
H20B H 1.216584 0.723897 0.863632 0.039 Uiso 1 1 calc R U . . .
C21 C 1.00439(19) 0.70050(16) 0.86222(11) 0.0251(3) Uani 1 1 d . . . . .
C22 C 0.87130(19) 0.81095(16) 0.88652(11) 0.0256(3) Uani 1 1 d . . . . .
H22 H 0.872978 0.898896 0.879954 0.031 Uiso 1 1 calc R U . . .
C23 C 0.73581(19) 0.77045(16) 0.92196(10) 0.0259(3) Uani 1 1 d . . . . .
H23 H 0.631685 0.826121 0.941940 0.031 Uiso 1 1 calc R U . . .
C24 C 0.78345(19) 0.63132(16) 0.92233(10) 0.0249(3) Uani 1 1 d . . . . .
C25 C 0.6990(2) 0.53906(19) 0.94912(12) 0.0341(4) Uani 1 1 d . . . . .
H25 H 0.588621 0.567031 0.972905 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7792(3) 0.40928(19) 0.94011(13) 0.0407(4) Uani 1 1 d . . . . .
H26 H 0.723952 0.346449 0.959107 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9429(3) 0.36645(18) 0.90307(13) 0.0390(4) Uani 1 1 d . . . . .
H27 H 0.994775 0.275396 0.897701 0.047 Uiso 1 1 calc R U . . .
C28 C 1.0284(2) 0.45207(17) 0.87484(12) 0.0318(4) Uani 1 1 d . . . . .
H28 H 1.137693 0.421690 0.848818 0.038 Uiso 1 1 calc R U . . .
C29 C 0.95093(19) 0.58801(16) 0.88507(10) 0.0243(3) Uani 1 1 d . . . . .
Si1 Si 0.67970(5) 0.51713(4) 0.64828(3) 0.02181(9) Uani 1 1 d . . . . .
Si2 Si 0.40775(5) 1.01473(4) 0.81064(3) 0.02233(9) Uani 1 1 d . . . . .
Zr1 Zr 0.81501(2) 0.74677(2) 0.74910(2) 0.01720(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.311(2) . ?
C1 Si1 1.8332(16) . ?
C1 Zr1 2.3090(15) . ?
C2 C3 1.308(2) . ?
C2 Zr1 2.2839(15) . ?
C3 Si2 1.8331(16) . ?
C3 Zr1 2.3078(15) . ?
C4 Si1 1.8690(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.8766(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.8681(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.8658(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.8767(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.8735(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.410(2) . ?
C10 C18 1.417(2) . ?
C10 Zr1 2.5104(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.427(2) . ?
C11 Zr1 2.5439(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(2) . ?
C12 C17 1.442(2) . ?
C12 Zr1 2.5708(15) . ?
C13 C14 1.364(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.422(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.431(2) . ?
C17 Zr1 2.5312(15) . ?
C18 C19 1.505(2) . ?
C18 Zr1 2.4880(16) . ?
C19 C20 1.533(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.501(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.419(2) . ?
C21 C29 1.426(2) . ?
C21 Zr1 2.5112(15) . ?
C22 C23 1.414(2) . ?
C22 Zr1 2.5207(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(2) . ?
C23 Zr1 2.5423(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(2) . ?
C24 C29 1.445(2) . ?
C24 Zr1 2.5535(16) . ?
C25 C26 1.365(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.427(2) . ?
C28 H28 0.9500 . ?
C29 Zr1 2.5277(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Si1 143.43(12) . . ?
C2 C1 Zr1 72.36(9) . . ?
Si1 C1 Zr1 139.61(8) . . ?
C3 C2 C1 148.91(15) . . ?
C3 C2 Zr1 74.45(9) . . ?
C1 C2 Zr1 74.46(9) . . ?
C2 C3 Si2 144.22(13) . . ?
C2 C3 Zr1 72.45(9) . . ?
Si2 C3 Zr1 139.26(8) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C18 109.87(14) . . ?
C11 C10 Zr1 75.11(9) . . ?
C18 C10 Zr1 72.66(9) . . ?
C11 C10 H10 125.1 . . ?
C18 C10 H10 125.1 . . ?
Zr1 C10 H10 118.9 . . ?
C10 C11 C12 107.76(14) . . ?
C10 C11 Zr1 72.50(9) . . ?
C12 C11 Zr1 74.84(8) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
Zr1 C11 H11 118.5 . . ?
C13 C12 C11 132.75(15) . . ?
C13 C12 C17 119.91(14) . . ?
C11 C12 C17 107.33(13) . . ?
C13 C12 Zr1 119.76(10) . . ?
C11 C12 Zr1 72.77(8) . . ?
C17 C12 Zr1 72.07(8) . . ?
C14 C13 C12 118.95(15) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 121.39(16) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 121.59(16) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.83(15) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 132.50(15) . . ?
C16 C17 C12 119.29(14) . . ?
C18 C17 C12 108.21(14) . . ?
C16 C17 Zr1 118.27(10) . . ?
C18 C17 Zr1 71.78(9) . . ?
C12 C17 Zr1 75.10(8) . . ?
C10 C18 C17 106.78(13) . . ?
C10 C18 C19 126.55(15) . . ?
C17 C18 C19 126.67(15) . . ?
C10 C18 Zr1 74.40(9) . . ?
C17 C18 Zr1 75.09(9) . . ?
C19 C18 Zr1 115.58(10) . . ?
C18 C19 C20 110.22(14) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 110.61(14) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C29 106.80(14) . . ?
C22 C21 C20 126.56(16) . . ?
C29 C21 C20 126.63(15) . . ?
C22 C21 Zr1 73.99(9) . . ?
C29 C21 Zr1 74.20(9) . . ?
C20 C21 Zr1 116.17(10) . . ?
C23 C22 C21 109.80(15) . . ?
C23 C22 Zr1 74.63(9) . . ?
C21 C22 Zr1 73.25(9) . . ?
C23 C22 H22 125.1 . . ?
C21 C22 H22 125.1 . . ?
Zr1 C22 H22 118.8 . . ?
C22 C23 C24 107.71(14) . . ?
C22 C23 Zr1 72.94(8) . . ?
C24 C23 Zr1 74.22(8) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
Zr1 C23 H23 118.6 . . ?
C25 C24 C23 132.55(16) . . ?
C25 C24 C29 120.11(15) . . ?
C23 C24 C29 107.32(14) . . ?
C25 C24 Zr1 118.37(11) . . ?
C23 C24 Zr1 73.35(9) . . ?
C29 C24 Zr1 72.49(8) . . ?
C26 C25 C24 118.81(18) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.35(18) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 121.93(17) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.84(17) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C21 C29 C28 132.67(16) . . ?
C21 C29 C24 108.36(14) . . ?
C28 C29 C24 118.93(15) . . ?
C21 C29 Zr1 72.93(9) . . ?
C28 C29 Zr1 116.82(10) . . ?
C24 C29 Zr1 74.46(8) . . ?
C1 Si1 C6 108.47(8) . . ?
C1 Si1 C4 109.84(8) . . ?
C6 Si1 C4 108.39(9) . . ?
C1 Si1 C5 114.12(8) . . ?
C6 Si1 C5 106.59(9) . . ?
C4 Si1 C5 109.24(8) . . ?
C3 Si2 C7 108.21(8) . . ?
C3 Si2 C9 110.58(8) . . ?
C7 Si2 C9 107.10(9) . . ?
C3 Si2 C8 113.52(8) . . ?
C7 Si2 C8 108.69(9) . . ?
C9 Si2 C8 108.52(8) . . ?
C2 Zr1 C3 33.09(5) . . ?
C2 Zr1 C1 33.18(5) . . ?
C3 Zr1 C1 66.27(6) . . ?
C2 Zr1 C18 144.55(5) . . ?
C3 Zr1 C18 133.03(6) . . ?
C1 Zr1 C18 132.74(5) . . ?
C2 Zr1 C10 129.07(5) . . ?
C3 Zr1 C10 145.14(5) . . ?
C1 Zr1 C10 103.37(6) . . ?
C18 Zr1 C10 32.94(5) . . ?
C2 Zr1 C21 146.22(5) . . ?
C3 Zr1 C21 129.54(5) . . ?
C1 Zr1 C21 139.35(6) . . ?
C18 Zr1 C21 68.84(5) . . ?
C10 Zr1 C21 80.86(6) . . ?
C2 Zr1 C22 123.04(5) . . ?
C3 Zr1 C22 97.63(5) . . ?
C1 Zr1 C22 141.66(5) . . ?
C18 Zr1 C22 84.22(5) . . ?
C10 Zr1 C22 107.88(6) . . ?
C21 Zr1 C22 32.76(5) . . ?
C2 Zr1 C29 121.37(5) . . ?
C3 Zr1 C29 126.31(5) . . ?
C1 Zr1 C29 106.49(6) . . ?
C18 Zr1 C29 92.45(5) . . ?
C10 Zr1 C29 88.34(5) . . ?
C21 Zr1 C29 32.87(5) . . ?
C22 Zr1 C29 53.79(5) . . ?
C2 Zr1 C17 114.48(5) . . ?
C3 Zr1 C17 100.80(5) . . ?
C1 Zr1 C17 120.15(5) . . ?
C18 Zr1 C17 33.13(5) . . ?
C10 Zr1 C17 53.95(5) . . ?
C21 Zr1 C17 95.34(5) . . ?
C22 Zr1 C17 96.35(5) . . ?
C29 Zr1 C17 124.14(5) . . ?
C2 Zr1 C23 93.74(5) . . ?
C3 Zr1 C23 77.33(5) . . ?
C1 Zr1 C23 109.50(5) . . ?
C18 Zr1 C23 116.56(5) . . ?
C10 Zr1 C23 135.43(5) . . ?
C21 Zr1 C23 54.60(5) . . ?
C22 Zr1 C23 32.43(5) . . ?
C29 Zr1 C23 54.22(5) . . ?
C17 Zr1 C23 124.71(5) . . ?
C2 Zr1 C11 97.57(5) . . ?
C3 Zr1 C11 114.99(5) . . ?
C1 Zr1 C11 78.06(5) . . ?
C18 Zr1 C11 54.76(5) . . ?
C10 Zr1 C11 32.40(5) . . ?
C21 Zr1 C11 113.24(5) . . ?
C22 Zr1 C11 138.32(5) . . ?
C29 Zr1 C11 114.82(5) . . ?
C17 Zr1 C11 54.18(5) . . ?
C23 Zr1 C11 167.63(5) . . ?
C2 Zr1 C24 92.61(5) . . ?
C3 Zr1 C24 93.43(5) . . ?
C1 Zr1 C24 91.26(6) . . ?
C18 Zr1 C24 122.81(5) . . ?
C10 Zr1 C24 120.72(5) . . ?
C21 Zr1 C24 54.72(5) . . ?
C22 Zr1 C24 53.67(6) . . ?
C29 Zr1 C24 33.05(5) . . ?
C17 Zr1 C24 148.52(5) . . ?
C23 Zr1 C24 32.43(5) . . ?
C11 Zr1 C24 141.24(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
Si1 C1 C2 C3 -154.8(2) . . . . ?
Zr1 C1 C2 C3 1.1(3) . . . . ?
Si1 C1 C2 Zr1 -155.9(2) . . . . ?
C1 C2 C3 Si2 -158.1(2) . . . . ?
Zr1 C2 C3 Si2 -157.0(2) . . . . ?
C1 C2 C3 Zr1 -1.1(3) . . . . ?
C18 C10 C11 C12 2.21(17) . . . . ?
Zr1 C10 C11 C12 67.12(10) . . . . ?
C18 C10 C11 Zr1 -64.91(11) . . . . ?
C10 C11 C12 C13 179.55(16) . . . . ?
Zr1 C11 C12 C13 -114.90(17) . . . . ?
C10 C11 C12 C17 -1.29(16) . . . . ?
Zr1 C11 C12 C17 64.25(10) . . . . ?
C10 C11 C12 Zr1 -65.55(11) . . . . ?
C11 C12 C13 C14 -179.32(16) . . . . ?
C17 C12 C13 C14 1.6(2) . . . . ?
Zr1 C12 C13 C14 87.02(17) . . . . ?
C12 C13 C14 C15 -1.7(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 1.9(2) . . . . ?
C15 C16 C17 C18 179.35(16) . . . . ?
C15 C16 C17 C12 -1.9(2) . . . . ?
C15 C16 C17 Zr1 -90.01(16) . . . . ?
C13 C12 C17 C16 0.2(2) . . . . ?
C11 C12 C17 C16 -179.09(13) . . . . ?
Zr1 C12 C17 C16 -114.37(13) . . . . ?
C13 C12 C17 C18 179.22(13) . . . . ?
C11 C12 C17 C18 -0.07(16) . . . . ?
Zr1 C12 C17 C18 64.65(10) . . . . ?
C13 C12 C17 Zr1 114.57(13) . . . . ?
C11 C12 C17 Zr1 -64.72(10) . . . . ?
C11 C10 C18 C17 -2.23(17) . . . . ?
Zr1 C10 C18 C17 -68.70(10) . . . . ?
C11 C10 C18 C19 177.02(15) . . . . ?
Zr1 C10 C18 C19 110.54(16) . . . . ?
C11 C10 C18 Zr1 66.48(11) . . . . ?
C16 C17 C18 C10 -179.77(16) . . . . ?
C12 C17 C18 C10 1.38(17) . . . . ?
Zr1 C17 C18 C10 68.22(10) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C12 C17 C18 C19 -177.86(14) . . . . ?
Zr1 C17 C18 C19 -111.02(16) . . . . ?
C16 C17 C18 Zr1 112.00(17) . . . . ?
C12 C17 C18 Zr1 -66.84(10) . . . . ?
C10 C18 C19 C20 -48.2(2) . . . . ?
C17 C18 C19 C20 130.86(17) . . . . ?
Zr1 C18 C19 C20 40.81(18) . . . . ?
C18 C19 C20 C21 -48.1(2) . . . . ?
C19 C20 C21 C22 -55.0(2) . . . . ?
C19 C20 C21 C29 123.27(17) . . . . ?
C19 C20 C21 Zr1 33.99(18) . . . . ?
C29 C21 C22 C23 -1.26(17) . . . . ?
C20 C21 C22 C23 177.26(14) . . . . ?
Zr1 C21 C22 C23 66.26(11) . . . . ?
C29 C21 C22 Zr1 -67.51(10) . . . . ?
C20 C21 C22 Zr1 111.00(15) . . . . ?
C21 C22 C23 C24 1.26(17) . . . . ?
Zr1 C22 C23 C24 66.63(10) . . . . ?
C21 C22 C23 Zr1 -65.38(11) . . . . ?
C22 C23 C24 C25 -179.29(16) . . . . ?
Zr1 C23 C24 C25 -113.51(18) . . . . ?
C22 C23 C24 C29 -0.75(17) . . . . ?
Zr1 C23 C24 C29 65.03(10) . . . . ?
C22 C23 C24 Zr1 -65.78(10) . . . . ?
C23 C24 C25 C26 179.20(17) . . . . ?
C29 C24 C25 C26 0.8(2) . . . . ?
Zr1 C24 C25 C26 86.11(18) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C22 C21 C29 C28 178.40(16) . . . . ?
C20 C21 C29 C28 -0.1(3) . . . . ?
Zr1 C21 C29 C28 111.03(17) . . . . ?
C22 C21 C29 C24 0.77(17) . . . . ?
C20 C21 C29 C24 -177.74(14) . . . . ?
Zr1 C21 C29 C24 -66.60(10) . . . . ?
C22 C21 C29 Zr1 67.37(10) . . . . ?
C20 C21 C29 Zr1 -111.14(15) . . . . ?
C27 C28 C29 C21 -179.26(16) . . . . ?
C27 C28 C29 C24 -1.8(2) . . . . ?
C27 C28 C29 Zr1 -88.18(17) . . . . ?
C25 C24 C29 C21 178.74(14) . . . . ?
C23 C24 C29 C21 -0.02(17) . . . . ?
Zr1 C24 C29 C21 65.59(10) . . . . ?
C25 C24 C29 C28 0.7(2) . . . . ?
C23 C24 C29 C28 -178.03(13) . . . . ?
Zr1 C24 C29 C28 -112.42(13) . . . . ?
C25 C24 C29 Zr1 113.15(14) . . . . ?
C23 C24 C29 Zr1 -65.61(10) . . . . ?
C2 C1 Si1 C6 -64.4(2) . . . . ?
Zr1 C1 Si1 C6 152.50(13) . . . . ?
C2 C1 Si1 C4 177.3(2) . . . . ?
Zr1 C1 Si1 C4 34.20(15) . . . . ?
C2 C1 Si1 C5 54.2(2) . . . . ?
Zr1 C1 Si1 C5 -88.85(14) . . . . ?
C2 C3 Si2 C7 -81.1(2) . . . . ?
Zr1 C3 Si2 C7 133.76(13) . . . . ?
C2 C3 Si2 C9 161.9(2) . . . . ?
Zr1 C3 Si2 C9 16.75(15) . . . . ?
C2 C3 Si2 C8 39.7(2) . . . . ?
Zr1 C3 Si2 C8 -105.50(13) . . . . ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_AX2314
_database_code_depnum_ccdc_archive 'CCDC 2244183'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H68 N2 O Si3 Zr'
_chemical_formula_weight         876.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8285(6)
_cell_length_b                   11.6013(6)
_cell_length_c                   20.3824(11)
_cell_angle_alpha                99.912(2)
_cell_angle_beta                 91.290(2)
_cell_angle_gamma                112.7481(19)
_cell_volume                     2314.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      66.61

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37999
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         66.740
_diffrn_reflns_theta_full        66.740
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8174
_reflns_number_gt                7656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+0.8984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8174
_refine_ls_number_parameters     535
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.15851(19) 0.42016(17) 0.04675(9) 0.0286(4) Uani 1 1 d . . . . .
H1A H -0.112327 0.442754 0.006580 0.034 Uiso 1 1 calc R U . . .
H1B H -0.172120 0.495845 0.070220 0.034 Uiso 1 1 calc R U . . .
C2 C -0.06813(18) 0.39019(16) 0.09228(9) 0.0247(4) Uani 1 1 d . . . . .
C3 C -0.05567(17) 0.42783(15) 0.16222(9) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.00142(17) 0.36031(15) 0.19826(9) 0.0212(3) Uani 1 1 d . . . . .
C5 C -0.3138(3) 0.1435(2) -0.03224(14) 0.0582(7) Uani 1 1 d . . . . .
H5A H -0.262832 0.111457 -0.005325 0.087 Uiso 1 1 calc R U . . .
H5B H -0.267075 0.167003 -0.071585 0.087 Uiso 1 1 calc R U . . .
H5C H -0.403937 0.077084 -0.046740 0.087 Uiso 1 1 calc R U . . .
C6 C -0.4214(3) 0.3528(3) -0.03141(19) 0.0804(11) Uani 1 1 d . . . . .
H6A H -0.510689 0.286999 -0.048317 0.121 Uiso 1 1 calc R U . . .
H6B H -0.371193 0.380610 -0.069174 0.121 Uiso 1 1 calc R U . . .
H6C H -0.430943 0.425668 -0.003157 0.121 Uiso 1 1 calc R U . . .
C7 C -0.4184(3) 0.2386(3) 0.09267(14) 0.0563(7) Uani 1 1 d . . . . .
H7A H -0.508425 0.172510 0.077508 0.084 Uiso 1 1 calc R U . . .
H7B H -0.426357 0.312942 0.120305 0.084 Uiso 1 1 calc R U . . .
H7C H -0.367942 0.205306 0.119108 0.084 Uiso 1 1 calc R U . . .
C8 C 0.0062(4) 0.6967(2) 0.13978(12) 0.0621(8) Uani 1 1 d . . . . .
H8A H 0.031090 0.784569 0.163772 0.093 Uiso 1 1 calc R U . . .
H8B H -0.058946 0.678580 0.101317 0.093 Uiso 1 1 calc R U . . .
H8C H 0.086740 0.685969 0.124138 0.093 Uiso 1 1 calc R U . . .
C9 C -0.2467(2) 0.5702(2) 0.20728(13) 0.0486(6) Uani 1 1 d . . . . .
H9A H -0.289799 0.506676 0.234678 0.073 Uiso 1 1 calc R U . . .
H9B H -0.297626 0.543903 0.163112 0.073 Uiso 1 1 calc R U . . .
H9C H -0.245057 0.653007 0.229181 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0333(2) 0.67047(18) 0.27916(11) 0.0367(5) Uani 1 1 d . . . . .
H10A H 0.081510 0.760720 0.277470 0.055 Uiso 1 1 calc R U . . .
H10B H 0.098328 0.633414 0.287204 0.055 Uiso 1 1 calc R U . . .
H10C H -0.025428 0.662604 0.315472 0.055 Uiso 1 1 calc R U . . .
C11 C 0.08050(19) 0.28212(16) 0.10094(9) 0.0260(4) Uani 1 1 d . . . . .
C12 C 0.0016(2) 0.31896(17) 0.06196(9) 0.0277(4) Uani 1 1 d . . . . .
H12 H -0.005283 0.295946 0.014567 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1712(2) 0.2232(2) 0.06827(10) 0.0342(4) Uani 1 1 d . . . . .
H13A H 0.252357 0.247221 0.098628 0.051 Uiso 1 1 calc R U . . .
H13B H 0.196432 0.253899 0.026640 0.051 Uiso 1 1 calc R U . . .
H13C H 0.123731 0.130233 0.058258 0.051 Uiso 1 1 calc R U . . .
C14 C -0.10243(18) 0.38072(16) 0.30181(9) 0.0226(3) Uani 1 1 d . . . . .
H14 H -0.125298 0.441802 0.280016 0.027 Uiso 1 1 calc R U . . .
C15 C -0.2319(2) 0.26348(18) 0.29999(11) 0.0328(4) Uani 1 1 d . . . . .
H15A H -0.267317 0.223183 0.253369 0.049 Uiso 1 1 calc R U . . .
H15B H -0.298476 0.289005 0.323041 0.049 Uiso 1 1 calc R U . . .
H15C H -0.213217 0.202850 0.322375 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0463(2) 0.44654(18) 0.37359(9) 0.0291(4) Uani 1 1 d . . . . .
H16A H -0.025310 0.387966 0.396707 0.044 Uiso 1 1 calc R U . . .
H16B H -0.113230 0.471547 0.396619 0.044 Uiso 1 1 calc R U . . .
H16C H 0.035762 0.522543 0.373741 0.044 Uiso 1 1 calc R U . . .
C17 C 0.04668(18) 0.18678(16) 0.42361(9) 0.0244(4) Uani 1 1 d . . . . .
H17 H 0.052869 0.101770 0.415191 0.029 Uiso 1 1 calc R U . . .
C18 C -0.09321(18) 0.16616(16) 0.44577(9) 0.0242(4) Uani 1 1 d . . . . .
C19 C -0.2028(2) 0.05672(18) 0.41648(9) 0.0293(4) Uani 1 1 d . . . . .
H19 H -0.189071 -0.006283 0.384659 0.035 Uiso 1 1 calc R U . . .
C20 C -0.3324(2) 0.03712(19) 0.43264(10) 0.0353(4) Uani 1 1 d . . . . .
H20 H -0.406322 -0.038066 0.411472 0.042 Uiso 1 1 calc R U . . .
C21 C -0.3537(2) 0.1270(2) 0.47946(10) 0.0352(4) Uani 1 1 d . . . . .
H21 H -0.442119 0.114311 0.490613 0.042 Uiso 1 1 calc R U . . .
C22 C -0.2457(2) 0.2349(2) 0.50978(11) 0.0378(5) Uani 1 1 d . . . . .
H22 H -0.259806 0.296932 0.542183 0.045 Uiso 1 1 calc R U . . .
C23 C -0.1166(2) 0.25447(19) 0.49368(10) 0.0338(4) Uani 1 1 d . . . . .
H23 H -0.042989 0.329146 0.515622 0.041 Uiso 1 1 calc R U . . .
C24 C 0.15506(19) 0.27231(18) 0.47948(9) 0.0274(4) Uani 1 1 d . . . . .
C25 C 0.21842(19) 0.40296(18) 0.48456(10) 0.0297(4) Uani 1 1 d . . . . .
H25 H 0.198394 0.441658 0.450627 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3112(2) 0.4781(2) 0.53896(11) 0.0354(4) Uani 1 1 d . . . . .
H26 H 0.355332 0.567465 0.541462 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3394(2) 0.4236(2) 0.58922(12) 0.0448(5) Uani 1 1 d . . . . .
H27 H 0.401719 0.475054 0.626679 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2763(3) 0.2936(3) 0.58452(13) 0.0571(7) Uani 1 1 d . . . . .
H28 H 0.294935 0.255479 0.619091 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1860(2) 0.2181(2) 0.52992(12) 0.0442(5) Uani 1 1 d . . . . .
H29 H 0.144749 0.128402 0.526850 0.053 Uiso 1 1 calc R U . . .
C30 C 0.12829(19) 0.01327(16) 0.25059(9) 0.0259(4) Uani 1 1 d . . . . .
C31 C 0.09838(19) 0.03171(16) 0.18525(9) 0.0266(4) Uani 1 1 d . . . . .
H31 H 0.161140 0.055153 0.153141 0.032 Uiso 1 1 calc R U . . .
C32 C -0.03900(19) 0.00949(16) 0.17626(9) 0.0269(4) Uani 1 1 d . . . . .
C37 C -0.09635(19) -0.01851(16) 0.23623(9) 0.0263(4) Uani 1 1 d . . . . .
C38 C 0.00634(19) -0.01572(16) 0.28111(9) 0.0253(4) Uani 1 1 d . . . . .
H38 H -0.004648 -0.031055 0.325348 0.030 Uiso 1 1 calc R U . . .
C39 C 0.35266(18) 0.23944(17) 0.29006(10) 0.0264(4) Uani 1 1 d . . . . .
C40 C 0.34070(17) 0.33421(17) 0.34058(10) 0.0261(4) Uani 1 1 d . . . . .
H40 H 0.335764 0.330390 0.386683 0.031 Uiso 1 1 calc R U . . .
C41 C 0.33730(17) 0.43534(16) 0.31146(10) 0.0259(4) Uani 1 1 d . . . . .
C42 C 0.3371(2) 0.56162(17) 0.34499(10) 0.0305(4) Uani 1 1 d . . . . .
H42A H 0.389909 0.590019 0.389314 0.037 Uiso 1 1 calc R U . . .
H42B H 0.243683 0.551871 0.351993 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3982(2) 0.66222(18) 0.30176(11) 0.0372(5) Uani 1 1 d . . . . .
H43A H 0.381065 0.738998 0.319703 0.045 Uiso 1 1 calc R U . . .
H43B H 0.496812 0.687329 0.304094 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3388(2) 0.61200(18) 0.22900(11) 0.0355(4) Uani 1 1 d . . . . .
H44A H 0.373658 0.681567 0.203556 0.043 Uiso 1 1 calc R U . . .
H44B H 0.239688 0.583299 0.226784 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3743(2) 0.50124(18) 0.19711(11) 0.0325(4) Uani 1 1 d . . . . .
H45A H 0.318453 0.458245 0.153932 0.039 Uiso 1 1 calc R U . . .
H45B H 0.469876 0.534249 0.187971 0.039 Uiso 1 1 calc R U . . .
C46 C 0.35080(18) 0.40654(17) 0.24244(10) 0.0272(4) Uani 1 1 d . . . . .
C47 C 0.35650(18) 0.28544(17) 0.22909(10) 0.0276(4) Uani 1 1 d . . . . .
H47 H 0.362035 0.241223 0.186208 0.033 Uiso 1 1 calc R U . . .
C48 C 0.4044(2) -0.0014(2) 0.23680(13) 0.0417(5) Uani 1 1 d . . . . .
H48A H 0.496154 0.030281 0.258564 0.063 Uiso 1 1 calc R U . . .
H48B H 0.407138 0.024090 0.193273 0.063 Uiso 1 1 calc R U . . .
H48C H 0.363479 -0.094635 0.230313 0.063 Uiso 1 1 calc R U . . .
C49 C 0.3049(2) 0.0336(2) 0.37634(11) 0.0405(5) Uani 1 1 d . . . . .
H49A H 0.398194 0.060212 0.394892 0.061 Uiso 1 1 calc R U . . .
H49B H 0.256161 -0.057953 0.374657 0.061 Uiso 1 1 calc R U . . .
H49C H 0.261486 0.080899 0.404769 0.061 Uiso 1 1 calc R U . . .
N1 N -0.00394(15) 0.34663(13) 0.26264(7) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.07490(15) 0.29568(13) 0.16764(7) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.06228(12) 0.23035(11) 0.36260(6) 0.0235(2) Uani 1 1 d . . . . .
Si1 Si -0.32845(6) 0.28621(5) 0.01891(3) 0.03534(13) Uani 1 1 d . . . . .
Si2 Si -0.07086(5) 0.58376(4) 0.19752(2) 0.02598(11) Uani 1 1 d . . . . .
Si3 Si 0.30266(5) 0.06686(5) 0.29046(3) 0.02751(11) Uani 1 1 d . . . . .
Zr1 Zr 0.11765(2) 0.22748(2) 0.26891(2) 0.01975(6) Uani 1 1 d . . . . .
C33 C -0.1249(2) -0.00719(19) 0.11313(10) 0.0353(4) Uani 1 1 d D . . . .
H33A H -0.128749 -0.083113 0.080918 0.042 Uiso 0.765(5) 1 calc R U P A 1
H33B H -0.084389 0.068237 0.092212 0.042 Uiso 0.765(5) 1 calc R U P A 1
H33C H -0.126492 0.076414 0.109889 0.042 Uiso 0.235(5) 1 calc R U P A 2
H33D H -0.081549 -0.032899 0.074294 0.042 Uiso 0.235(5) 1 calc R U P A 2
C34A C -0.2696(2) -0.0236(3) 0.12944(14) 0.0376(7) Uani 0.765(5) 1 d D U P A 1
H34A H -0.268201 0.060094 0.151211 0.045 Uiso 0.765(5) 1 calc R U P A 1
H34B H -0.329246 -0.052780 0.087146 0.045 Uiso 0.765(5) 1 calc R U P A 1
C35A C -0.3275(3) -0.1190(3) 0.17532(13) 0.0370(7) Uani 0.765(5) 1 d D U P A 1
H35A H -0.422841 -0.133885 0.180348 0.044 Uiso 0.765(5) 1 calc R U P A 1
H35B H -0.322883 -0.201456 0.155949 0.044 Uiso 0.765(5) 1 calc R U P A 1
C34B C -0.2676(5) -0.1029(7) 0.1078(4) 0.0376(16) Uani 0.235(5) 1 d D U P A 2
H34C H -0.272346 -0.191002 0.102690 0.045 Uiso 0.235(5) 1 calc R U P A 2
H34D H -0.323368 -0.097438 0.070289 0.045 Uiso 0.235(5) 1 calc R U P A 2
C35B C -0.3090(10) -0.0587(11) 0.1757(2) 0.0382(17) Uani 0.235(5) 1 d D U P A 2
H35C H -0.407068 -0.108291 0.174486 0.046 Uiso 0.235(5) 1 calc R U P A 2
H35D H -0.296284 0.031126 0.177810 0.046 Uiso 0.235(5) 1 calc R U P A 2
C36 C -0.24516(19) -0.06405(18) 0.24285(10) 0.0333(4) Uani 1 1 d D . . . .
H36A H -0.265420 0.008162 0.265757 0.040 Uiso 0.765(5) 1 calc R U P A 1
H36B H -0.271156 -0.129991 0.270813 0.040 Uiso 0.765(5) 1 calc R U P A 1
H36C H -0.263452 -0.007988 0.280285 0.040 Uiso 0.235(5) 1 calc R U P A 2
H36D H -0.281496 -0.152209 0.251103 0.040 Uiso 0.235(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.508(2) . ?
C1 Si1 1.8871(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C12 1.401(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.445(2) . ?
C3 Si2 1.8986(17) . ?
C4 N1 1.349(2) . ?
C4 N2 1.381(2) . ?
C5 Si1 1.862(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.868(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.857(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.878(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.868(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.875(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.347(2) . ?
C11 C12 1.383(3) . ?
C11 C13 1.505(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.479(2) . ?
C14 C16 1.520(2) . ?
C14 C15 1.524(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O1 1.411(2) . ?
C17 C24 1.519(3) . ?
C17 C18 1.531(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.385(3) . ?
C18 C23 1.391(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 C29 1.391(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C38 1.418(3) . ?
C30 C31 1.434(3) . ?
C30 Si3 1.8604(19) . ?
C30 Zr1 2.4965(17) . ?
C31 C32 1.410(3) . ?
C31 Zr1 2.5286(17) . ?
C31 H31 0.9500 . ?
C32 C37 1.414(3) . ?
C32 C33 1.510(3) . ?
C32 Zr1 2.7808(18) . ?
C37 C38 1.411(3) . ?
C37 C36 1.507(3) . ?
C37 Zr1 2.8494(18) . ?
C38 Zr1 2.6647(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.419(3) . ?
C39 C47 1.430(3) . ?
C39 Si3 1.8626(18) . ?
C39 Zr1 2.5176(18) . ?
C40 C41 1.415(3) . ?
C40 Zr1 2.5312(18) . ?
C40 H40 0.9500 . ?
C41 C46 1.413(3) . ?
C41 C42 1.507(2) . ?
C41 Zr1 2.6412(17) . ?
C42 C43 1.536(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.525(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.507(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.410(3) . ?
C46 Zr1 2.7151(18) . ?
C47 Zr1 2.5957(18) . ?
C47 H47 0.9500 . ?
C48 Si3 1.863(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Si3 1.858(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N1 Zr1 2.2630(14) . ?
N2 Zr1 2.4296(15) . ?
O1 Zr1 2.0130(12) . ?
C33 C34B 1.502(4) . ?
C33 C34A 1.554(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34A C35A 1.529(3) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36 1.516(3) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C34B C35B 1.529(4) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36 1.542(4) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Si1 114.53(12) . . ?
C2 C1 H1A 108.6 . . ?
Si1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
Si1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C12 C2 C3 120.46(16) . . ?
C12 C2 C1 117.03(16) . . ?
C3 C2 C1 122.49(17) . . ?
C2 C3 C4 114.46(15) . . ?
C2 C3 Si2 117.52(13) . . ?
C4 C3 Si2 125.97(13) . . ?
N1 C4 N2 108.34(15) . . ?
N1 C4 C3 130.00(16) . . ?
N2 C4 C3 121.65(15) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 120.76(17) . . ?
N2 C11 C13 119.59(17) . . ?
C12 C11 C13 119.63(17) . . ?
C11 C12 C2 120.07(17) . . ?
C11 C12 H12 120.0 . . ?
C2 C12 H12 120.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C16 112.60(15) . . ?
N1 C14 C15 110.65(14) . . ?
C16 C14 C15 110.67(15) . . ?
N1 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C24 113.90(14) . . ?
O1 C17 C18 110.64(14) . . ?
C24 C17 C18 110.50(15) . . ?
O1 C17 H17 107.2 . . ?
C24 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
C19 C18 C23 117.71(18) . . ?
C19 C18 C17 119.51(16) . . ?
C23 C18 C17 122.77(17) . . ?
C18 C19 C20 121.42(18) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.93(19) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.31(19) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C18 120.85(19) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C25 C24 C29 118.54(19) . . ?
C25 C24 C17 122.84(17) . . ?
C29 C24 C17 118.49(17) . . ?
C24 C25 C26 120.61(19) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.3(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C38 C30 C31 105.42(16) . . ?
C38 C30 Si3 128.89(14) . . ?
C31 C30 Si3 123.28(14) . . ?
C38 C30 Zr1 80.72(10) . . ?
C31 C30 Zr1 74.65(10) . . ?
Si3 C30 Zr1 96.89(7) . . ?
C32 C31 C30 109.15(17) . . ?
C32 C31 Zr1 84.78(11) . . ?
C30 C31 Zr1 72.19(10) . . ?
C32 C31 H31 125.4 . . ?
C30 C31 H31 125.4 . . ?
Zr1 C31 H31 110.0 . . ?
C31 C32 C37 108.03(16) . . ?
C31 C32 C33 129.56(18) . . ?
C37 C32 C33 121.60(17) . . ?
C31 C32 Zr1 64.89(10) . . ?
C37 C32 Zr1 78.16(10) . . ?
C33 C32 Zr1 130.90(12) . . ?
C38 C37 C32 107.23(16) . . ?
C38 C37 C36 128.60(18) . . ?
C32 C37 C36 123.39(17) . . ?
C38 C37 Zr1 68.02(10) . . ?
C32 C37 Zr1 72.78(10) . . ?
C36 C37 Zr1 132.30(12) . . ?
C37 C38 C30 110.12(17) . . ?
C37 C38 Zr1 82.57(10) . . ?
C30 C38 Zr1 67.61(9) . . ?
C37 C38 H38 124.9 . . ?
C30 C38 H38 124.9 . . ?
Zr1 C38 H38 116.4 . . ?
C40 C39 C47 105.83(16) . . ?
C40 C39 Si3 128.01(14) . . ?
C47 C39 Si3 121.75(14) . . ?
C40 C39 Zr1 74.21(10) . . ?
C47 C39 Zr1 76.79(10) . . ?
Si3 C39 Zr1 96.13(7) . . ?
C41 C40 C39 109.24(17) . . ?
C41 C40 Zr1 78.46(11) . . ?
C39 C40 Zr1 73.15(10) . . ?
C41 C40 H40 125.4 . . ?
C39 C40 H40 125.4 . . ?
Zr1 C40 H40 115.0 . . ?
C46 C41 C40 107.98(16) . . ?
C46 C41 C42 122.44(17) . . ?
C40 C41 C42 129.18(18) . . ?
C46 C41 Zr1 77.61(10) . . ?
C40 C41 Zr1 69.88(10) . . ?
C42 C41 Zr1 124.18(12) . . ?
C41 C42 C43 110.41(16) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 111.55(16) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 111.24(17) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 110.91(17) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C41 107.39(16) . . ?
C47 C46 C45 128.90(18) . . ?
C41 C46 C45 123.16(17) . . ?
C47 C46 Zr1 69.97(10) . . ?
C41 C46 Zr1 71.83(10) . . ?
C45 C46 Zr1 130.07(13) . . ?
C46 C47 C39 109.49(17) . . ?
C46 C47 Zr1 79.34(11) . . ?
C39 C47 Zr1 70.78(10) . . ?
C46 C47 H47 125.3 . . ?
C39 C47 H47 125.3 . . ?
Zr1 C47 H47 116.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C4 N1 C14 118.62(14) . . ?
C4 N1 Zr1 102.05(10) . . ?
C14 N1 Zr1 137.30(11) . . ?
C11 N2 C4 119.41(15) . . ?
C11 N2 Zr1 146.37(12) . . ?
C4 N2 Zr1 93.45(10) . . ?
C17 O1 Zr1 152.86(11) . . ?
C7 Si1 C5 108.48(13) . . ?
C7 Si1 C6 110.20(17) . . ?
C5 Si1 C6 110.76(16) . . ?
C7 Si1 C1 110.32(11) . . ?
C5 Si1 C1 111.86(11) . . ?
C6 Si1 C1 105.20(12) . . ?
C9 Si2 C10 108.13(11) . . ?
C9 Si2 C8 109.04(14) . . ?
C10 Si2 C8 102.59(11) . . ?
C9 Si2 C3 114.74(9) . . ?
C10 Si2 C3 114.07(9) . . ?
C8 Si2 C3 107.50(10) . . ?
C49 Si3 C30 112.02(10) . . ?
C49 Si3 C39 112.74(10) . . ?
C30 Si3 C39 96.29(8) . . ?
C49 Si3 C48 111.83(11) . . ?
C30 Si3 C48 111.44(10) . . ?
C39 Si3 C48 111.63(9) . . ?
O1 Zr1 N1 83.32(5) . . ?
O1 Zr1 N2 139.24(5) . . ?
N1 Zr1 N2 56.15(5) . . ?
O1 Zr1 C30 97.24(6) . . ?
N1 Zr1 C30 149.00(6) . . ?
N2 Zr1 C30 114.96(6) . . ?
O1 Zr1 C39 99.65(6) . . ?
N1 Zr1 C39 143.55(6) . . ?
N2 Zr1 C39 115.14(6) . . ?
C30 Zr1 C39 67.15(6) . . ?
O1 Zr1 C31 125.95(5) . . ?
N1 Zr1 C31 126.30(6) . . ?
N2 Zr1 C31 81.82(5) . . ?
C30 Zr1 C31 33.16(6) . . ?
C39 Zr1 C31 81.20(6) . . ?
O1 Zr1 C40 77.08(6) . . ?
N1 Zr1 C40 116.83(6) . . ?
N2 Zr1 C40 122.48(5) . . ?
C30 Zr1 C40 93.24(6) . . ?
C39 Zr1 C40 32.63(6) . . ?
C31 Zr1 C40 113.50(6) . . ?
O1 Zr1 C47 129.08(6) . . ?
N1 Zr1 C47 123.25(6) . . ?
N2 Zr1 C47 82.71(6) . . ?
C30 Zr1 C47 80.18(6) . . ?
C39 Zr1 C47 32.43(6) . . ?
C31 Zr1 C47 75.72(6) . . ?
C40 Zr1 C47 52.60(6) . . ?
O1 Zr1 C41 90.53(5) . . ?
N1 Zr1 C41 90.71(5) . . ?
N2 Zr1 C41 93.76(5) . . ?
C30 Zr1 C41 120.23(6) . . ?
C39 Zr1 C41 53.14(6) . . ?
C31 Zr1 C41 127.08(6) . . ?
C40 Zr1 C41 31.66(6) . . ?
C47 Zr1 C41 51.49(6) . . ?
O1 Zr1 C38 74.36(5) . . ?
N1 Zr1 C38 122.66(5) . . ?
N2 Zr1 C38 121.83(5) . . ?
C30 Zr1 C38 31.67(6) . . ?
C39 Zr1 C38 92.64(6) . . ?
C31 Zr1 C38 51.73(6) . . ?
C40 Zr1 C38 108.56(6) . . ?
C47 Zr1 C38 111.55(6) . . ?
C41 Zr1 C38 140.21(6) . . ?
O1 Zr1 C46 121.07(5) . . ?
N1 Zr1 C46 94.76(5) . . ?
N2 Zr1 C46 71.34(5) . . ?
C30 Zr1 C46 110.84(6) . . ?
C39 Zr1 C46 52.45(6) . . ?
C31 Zr1 C46 102.17(6) . . ?
C40 Zr1 C46 51.56(6) . . ?
C47 Zr1 C46 30.69(6) . . ?
C41 Zr1 C46 30.56(6) . . ?
C38 Zr1 C46 141.93(6) . . ?
O1 Zr1 C32 114.80(5) . . ?
N1 Zr1 C32 99.78(5) . . ?
N2 Zr1 C32 72.71(5) . . ?
C30 Zr1 C32 51.76(6) . . ?
C39 Zr1 C32 111.31(6) . . ?
C31 Zr1 C32 30.33(6) . . ?
C40 Zr1 C32 142.93(6) . . ?
C47 Zr1 C32 103.14(6) . . ?
C41 Zr1 C32 153.40(6) . . ?
C38 Zr1 C32 49.32(5) . . ?
C46 Zr1 C32 123.42(6) . . ?
C34B C33 C32 115.6(4) . . ?
C32 C33 C34A 110.23(18) . . ?
C32 C33 H33A 109.6 . . ?
C34A C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34A C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34B C33 H33C 108.4 . . ?
C32 C33 H33C 108.4 . . ?
C34B C33 H33D 108.4 . . ?
C32 C33 H33D 108.4 . . ?
H33C C33 H33D 107.4 . . ?
C35A C34A C33 112.7(2) . . ?
C35A C34A H34A 109.0 . . ?
C33 C34A H34A 109.0 . . ?
C35A C34A H34B 109.0 . . ?
C33 C34A H34B 109.0 . . ?
H34A C34A H34B 107.8 . . ?
C36 C35A C34A 108.1(2) . . ?
C36 C35A H35A 110.1 . . ?
C34A C35A H35A 110.1 . . ?
C36 C35A H35B 110.1 . . ?
C34A C35A H35B 110.1 . . ?
H35A C35A H35B 108.4 . . ?
C33 C34B C35B 100.3(6) . . ?
C33 C34B H34C 111.7 . . ?
C35B C34B H34C 111.7 . . ?
C33 C34B H34D 111.7 . . ?
C35B C34B H34D 111.7 . . ?
H34C C34B H34D 109.5 . . ?
C34B C35B C36 123.2(6) . . ?
C34B C35B H35C 106.5 . . ?
C36 C35B H35C 106.5 . . ?
C34B C35B H35D 106.5 . . ?
C36 C35B H35D 106.5 . . ?
H35C C35B H35D 106.5 . . ?
C37 C36 C35A 111.86(18) . . ?
C37 C36 C35B 105.5(4) . . ?
C37 C36 H36A 109.2 . . ?
C35A C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35A C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36C 110.6 . . ?
C35B C36 H36C 110.6 . . ?
C37 C36 H36D 110.6 . . ?
C35B C36 H36D 110.6 . . ?
H36C C36 H36D 108.8 . . ?

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
Si1 C1 C2 C12 80.66(19) . . . . ?
Si1 C1 C2 C3 -97.58(18) . . . . ?
C12 C2 C3 C4 -15.8(2) . . . . ?
C1 C2 C3 C4 162.39(16) . . . . ?
C12 C2 C3 Si2 148.90(14) . . . . ?
C1 C2 C3 Si2 -32.9(2) . . . . ?
C2 C3 C4 N1 -160.62(17) . . . . ?
Si2 C3 C4 N1 36.2(3) . . . . ?
C2 C3 C4 N2 19.2(2) . . . . ?
Si2 C3 C4 N2 -143.94(14) . . . . ?
N2 C11 C12 C2 10.7(3) . . . . ?
C13 C11 C12 C2 -170.79(17) . . . . ?
C3 C2 C12 C11 1.8(3) . . . . ?
C1 C2 C12 C11 -176.47(16) . . . . ?
O1 C17 C18 C19 79.00(19) . . . . ?
C24 C17 C18 C19 -153.91(16) . . . . ?
O1 C17 C18 C23 -99.6(2) . . . . ?
C24 C17 C18 C23 27.4(2) . . . . ?
C23 C18 C19 C20 2.0(3) . . . . ?
C17 C18 C19 C20 -176.73(17) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C18 0.9(3) . . . . ?
C19 C18 C23 C22 -2.0(3) . . . . ?
C17 C18 C23 C22 176.71(18) . . . . ?
O1 C17 C24 C25 31.2(2) . . . . ?
C18 C17 C24 C25 -94.1(2) . . . . ?
O1 C17 C24 C29 -152.89(19) . . . . ?
C18 C17 C24 C29 81.8(2) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
C17 C24 C25 C26 176.04(18) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C24 -1.4(4) . . . . ?
C25 C24 C29 C28 1.2(4) . . . . ?
C17 C24 C29 C28 -174.9(2) . . . . ?
C38 C30 C31 C32 -2.15(19) . . . . ?
Si3 C30 C31 C32 -165.93(12) . . . . ?
Zr1 C30 C31 C32 -77.72(12) . . . . ?
C38 C30 C31 Zr1 75.57(11) . . . . ?
Si3 C30 C31 Zr1 -88.21(12) . . . . ?
C30 C31 C32 C37 2.10(19) . . . . ?
Zr1 C31 C32 C37 -67.00(13) . . . . ?
C30 C31 C32 C33 -167.49(17) . . . . ?
Zr1 C31 C32 C33 123.41(18) . . . . ?
C30 C31 C32 Zr1 69.10(12) . . . . ?
C31 C32 C37 C38 -1.19(19) . . . . ?
C33 C32 C37 C38 169.40(16) . . . . ?
Zr1 C32 C37 C38 -59.58(12) . . . . ?
C31 C32 C37 C36 -171.85(16) . . . . ?
C33 C32 C37 C36 -1.3(3) . . . . ?
Zr1 C32 C37 C36 129.76(16) . . . . ?
C31 C32 C37 Zr1 58.39(12) . . . . ?
C33 C32 C37 Zr1 -131.03(16) . . . . ?
C32 C37 C38 C30 -0.2(2) . . . . ?
C36 C37 C38 C30 169.85(17) . . . . ?
Zr1 C37 C38 C30 -62.82(12) . . . . ?
C32 C37 C38 Zr1 62.65(12) . . . . ?
C36 C37 C38 Zr1 -127.33(18) . . . . ?
C31 C30 C38 C37 1.42(19) . . . . ?
Si3 C30 C38 C37 163.95(13) . . . . ?
Zr1 C30 C38 C37 72.55(13) . . . . ?
C31 C30 C38 Zr1 -71.14(11) . . . . ?
Si3 C30 C38 Zr1 91.40(14) . . . . ?
C47 C39 C40 C41 0.0(2) . . . . ?
Si3 C39 C40 C41 -156.31(14) . . . . ?
Zr1 C39 C40 C41 -70.91(13) . . . . ?
C47 C39 C40 Zr1 70.92(12) . . . . ?
Si3 C39 C40 Zr1 -85.40(14) . . . . ?
C39 C40 C41 C46 -1.6(2) . . . . ?
Zr1 C40 C41 C46 -68.95(13) . . . . ?
C39 C40 C41 C42 -174.37(17) . . . . ?
Zr1 C40 C41 C42 118.24(19) . . . . ?
C39 C40 C41 Zr1 67.39(13) . . . . ?
C46 C41 C42 C43 -18.6(2) . . . . ?
C40 C41 C42 C43 153.33(19) . . . . ?
Zr1 C41 C42 C43 -115.70(16) . . . . ?
C41 C42 C43 C44 47.9(2) . . . . ?
C42 C43 C44 C45 -64.4(2) . . . . ?
C43 C44 C45 C46 46.4(2) . . . . ?
C40 C41 C46 C47 2.5(2) . . . . ?
C42 C41 C46 C47 175.90(17) . . . . ?
Zr1 C41 C46 C47 -61.29(13) . . . . ?
C40 C41 C46 C45 -169.70(17) . . . . ?
C42 C41 C46 C45 3.7(3) . . . . ?
Zr1 C41 C46 C45 126.51(17) . . . . ?
C40 C41 C46 Zr1 63.80(12) . . . . ?
C42 C41 C46 Zr1 -122.81(17) . . . . ?
C44 C45 C46 C47 172.20(19) . . . . ?
C44 C45 C46 C41 -17.4(3) . . . . ?
C44 C45 C46 Zr1 76.2(2) . . . . ?
C41 C46 C47 C39 -2.5(2) . . . . ?
C45 C46 C47 C39 169.06(18) . . . . ?
Zr1 C46 C47 C39 -65.04(12) . . . . ?
C41 C46 C47 Zr1 62.49(13) . . . . ?
C45 C46 C47 Zr1 -125.90(19) . . . . ?
C40 C39 C47 C46 1.6(2) . . . . ?
Si3 C39 C47 C46 159.72(13) . . . . ?
Zr1 C39 C47 C46 70.66(13) . . . . ?
C40 C39 C47 Zr1 -69.08(12) . . . . ?
Si3 C39 C47 Zr1 89.07(12) . . . . ?
N2 C4 N1 C14 -165.84(14) . . . . ?
C3 C4 N1 C14 14.0(3) . . . . ?
N2 C4 N1 Zr1 0.72(14) . . . . ?
C3 C4 N1 Zr1 -179.41(15) . . . . ?
C16 C14 N1 C4 -141.08(15) . . . . ?
C15 C14 N1 C4 94.49(18) . . . . ?
C16 C14 N1 Zr1 58.5(2) . . . . ?
C15 C14 N1 Zr1 -65.9(2) . . . . ?
C12 C11 N2 C4 -7.5(3) . . . . ?
C13 C11 N2 C4 174.02(16) . . . . ?
C12 C11 N2 Zr1 158.99(16) . . . . ?
C13 C11 N2 Zr1 -19.5(3) . . . . ?
N1 C4 N2 C11 171.89(15) . . . . ?
C3 C4 N2 C11 -8.0(2) . . . . ?
N1 C4 N2 Zr1 -0.65(13) . . . . ?
C3 C4 N2 Zr1 179.46(14) . . . . ?
C24 C17 O1 Zr1 101.2(2) . . . . ?
C18 C17 O1 Zr1 -133.6(2) . . . . ?
C2 C1 Si1 C7 57.58(18) . . . . ?
C2 C1 Si1 C5 -63.27(18) . . . . ?
C2 C1 Si1 C6 176.41(19) . . . . ?
C2 C3 Si2 C9 86.33(17) . . . . ?
C4 C3 Si2 C9 -110.94(17) . . . . ?
C2 C3 Si2 C10 -148.16(14) . . . . ?
C4 C3 Si2 C10 14.57(18) . . . . ?
C2 C3 Si2 C8 -35.13(18) . . . . ?
C4 C3 Si2 C8 127.60(18) . . . . ?
C38 C30 Si3 C49 18.01(19) . . . . ?
C31 C30 Si3 C49 177.77(15) . . . . ?
Zr1 C30 Si3 C49 101.63(9) . . . . ?
C38 C30 Si3 C39 -99.63(16) . . . . ?
C31 C30 Si3 C39 60.12(16) . . . . ?
Zr1 C30 Si3 C39 -16.01(9) . . . . ?
C38 C30 Si3 C48 144.15(16) . . . . ?
C31 C30 Si3 C48 -56.09(17) . . . . ?
Zr1 C30 Si3 C48 -132.23(9) . . . . ?
C40 C39 Si3 C49 -26.5(2) . . . . ?
C47 C39 Si3 C49 -179.46(15) . . . . ?
Zr1 C39 Si3 C49 -101.22(10) . . . . ?
C40 C39 Si3 C30 90.58(18) . . . . ?
C47 C39 Si3 C30 -62.39(16) . . . . ?
Zr1 C39 Si3 C30 15.85(9) . . . . ?
C40 C39 Si3 C48 -153.36(17) . . . . ?
C47 C39 Si3 C48 53.67(18) . . . . ?
Zr1 C39 Si3 C48 131.91(9) . . . . ?
C31 C32 C33 C34B 143.2(4) . . . . ?
C37 C32 C33 C34B -25.2(4) . . . . ?
Zr1 C32 C33 C34B -127.5(4) . . . . ?
C31 C32 C33 C34A -177.50(19) . . . . ?
C37 C32 C33 C34A 14.1(2) . . . . ?
Zr1 C32 C33 C34A -88.2(2) . . . . ?
C32 C33 C34A C35A -46.6(3) . . . . ?
C33 C34A C35A C36 66.0(3) . . . . ?
C32 C33 C34B C35B 50.2(7) . . . . ?
C33 C34B C35B C36 -65.1(11) . . . . ?
C38 C37 C36 C35A -148.8(2) . . . . ?
C32 C37 C36 C35A 19.7(3) . . . . ?
Zr1 C37 C36 C35A 116.7(2) . . . . ?
C38 C37 C36 C35B -173.8(4) . . . . ?
C32 C37 C36 C35B -5.2(4) . . . . ?
Zr1 C37 C36 C35B 91.7(4) . . . . ?
C34A C35A C36 C37 -49.7(3) . . . . ?
C34B C35B C36 C37 42.6(10) . . . . ?

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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. 
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#######################################################################

data_AX2275
_database_code_depnum_ccdc_archive 'CCDC 2244179'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H64 N2 Si2 Ti'
_chemical_formula_weight         701.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.5600(7)
_cell_length_b                   12.8882(7)
_cell_length_c                   13.1644(7)
_cell_angle_alpha                98.2635(14)
_cell_angle_beta                 106.7774(13)
_cell_angle_gamma                91.0836(14)
_cell_volume                     2015.00(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.74

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            65225
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10223
_reflns_number_gt                8686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+0.6776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10223
_refine_ls_number_parameters     482
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67359(9) 0.76499(9) 0.75844(9) 0.0168(2) Uani 1 1 d . . . . .
C2 C 0.77165(9) 0.76621(9) 0.73087(9) 0.0180(2) Uani 1 1 d . . . . .
C3 C 0.85409(10) 0.69515(9) 0.75024(10) 0.0216(2) Uani 1 1 d . . . . .
C4 C 0.93042(12) 0.63674(11) 0.76228(13) 0.0361(3) Uani 1 1 d D . . . .
C5 C 0.50780(9) 0.86757(9) 0.74800(9) 0.0196(2) Uani 1 1 d . . . . .
H5 H 0.497718 0.838451 0.811288 0.024 Uiso 1 1 calc R U . . .
C6 C 0.47674(10) 0.98194(10) 0.75925(11) 0.0252(3) Uani 1 1 d . . . . .
H6A H 0.483694 1.013162 0.696826 0.030 Uiso 1 1 calc R U . . .
H6B H 0.528651 1.022606 0.825012 0.030 Uiso 1 1 calc R U . . .
C7 C 0.35714(11) 0.98836(12) 0.76550(12) 0.0333(3) Uani 1 1 d . . . . .
H7A H 0.352774 0.964828 0.832617 0.040 Uiso 1 1 calc R U . . .
H7B H 0.336924 1.062353 0.767966 0.040 Uiso 1 1 calc R U . . .
C8 C 0.27444(11) 0.92116(13) 0.67026(13) 0.0385(3) Uani 1 1 d . . . . .
H8A H 0.270081 0.951548 0.604362 0.046 Uiso 1 1 calc R U . . .
H8B H 0.199665 0.921962 0.681135 0.046 Uiso 1 1 calc R U . . .
C9 C 0.30723(11) 0.80801(12) 0.65520(13) 0.0365(3) Uani 1 1 d . . . . .
H9A H 0.255084 0.768410 0.588925 0.044 Uiso 1 1 calc R U . . .
H9B H 0.301604 0.774309 0.716611 0.044 Uiso 1 1 calc R U . . .
C10 C 0.42631(10) 0.80368(10) 0.64731(11) 0.0264(3) Uani 1 1 d . . . . .
H10A H 0.430846 0.832507 0.582808 0.032 Uiso 1 1 calc R U . . .
H10B H 0.446800 0.729768 0.640049 0.032 Uiso 1 1 calc R U . . .
C11 C 0.63411(9) 0.71573(9) 0.91595(9) 0.0193(2) Uani 1 1 d . . . . .
H11 H 0.633698 0.794106 0.927918 0.023 Uiso 1 1 calc R U . . .
C12 C 0.53219(10) 0.67359(10) 0.94302(10) 0.0246(2) Uani 1 1 d . . . . .
H12A H 0.463295 0.693331 0.892543 0.030 Uiso 1 1 calc R U . . .
H12B H 0.530702 0.595954 0.934737 0.030 Uiso 1 1 calc R U . . .
C13 C 0.53625(11) 0.71852(12) 1.05833(11) 0.0311(3) Uani 1 1 d . . . . .
H13A H 0.531617 0.795671 1.064858 0.037 Uiso 1 1 calc R U . . .
H13B H 0.471284 0.688757 1.075246 0.037 Uiso 1 1 calc R U . . .
C14 C 0.64323(12) 0.69313(12) 1.13843(11) 0.0326(3) Uani 1 1 d . . . . .
H14A H 0.643743 0.616246 1.137843 0.039 Uiso 1 1 calc R U . . .
H14B H 0.645758 0.726972 1.211602 0.039 Uiso 1 1 calc R U . . .
C15 C 0.74575(11) 0.73143(11) 1.11117(10) 0.0280(3) Uani 1 1 d . . . . .
H15A H 0.813608 0.709243 1.161106 0.034 Uiso 1 1 calc R U . . .
H15B H 0.750301 0.809153 1.120530 0.034 Uiso 1 1 calc R U . . .
C16 C 0.74084(10) 0.68722(10) 0.99561(10) 0.0230(2) Uani 1 1 d . . . . .
H16A H 0.743436 0.609842 0.988033 0.028 Uiso 1 1 calc R U . . .
H16B H 0.806507 0.715780 0.978936 0.028 Uiso 1 1 calc R U . . .
C17 C 0.44916(13) 0.51331(12) 0.70395(13) 0.0384(3) Uani 1 1 d . . . . .
H17A H 0.429121 0.515285 0.770809 0.058 Uiso 1 1 calc R U . . .
H17B H 0.434392 0.441822 0.663713 0.058 Uiso 1 1 calc R U . . .
H17C H 0.404660 0.561731 0.660491 0.058 Uiso 1 1 calc R U . . .
C18 C 0.67885(15) 0.45622(11) 0.81731(13) 0.0412(4) Uani 1 1 d . . . . .
H18A H 0.759080 0.474288 0.836701 0.062 Uiso 1 1 calc R U . . .
H18B H 0.661913 0.385727 0.774926 0.062 Uiso 1 1 calc R U . . .
H18C H 0.656261 0.457586 0.882772 0.062 Uiso 1 1 calc R U . . .
C19 C 0.63425(13) 0.53680(11) 0.60639(11) 0.0327(3) Uani 1 1 d . . . . .
H19A H 0.590536 0.583498 0.560063 0.049 Uiso 1 1 calc R U . . .
H19B H 0.615867 0.463730 0.571060 0.049 Uiso 1 1 calc R U . . .
H19C H 0.713853 0.554244 0.619548 0.049 Uiso 1 1 calc R U . . .
C23 C 0.95433(10) 0.93153(10) 0.83040(11) 0.0259(3) Uani 1 1 d . . . . .
H23 H 0.998563 0.883110 0.802118 0.031 Uiso 1 1 calc R U . . .
C24 C 0.89243(10) 0.91168(9) 0.90116(10) 0.0237(2) Uani 1 1 d . . . . .
H24 H 0.890002 0.848521 0.930025 0.028 Uiso 1 1 calc R U . . .
C25 C 0.83537(10) 1.00148(9) 0.92116(10) 0.0221(2) Uani 1 1 d . . . . .
C26 C 0.76612(11) 1.02351(10) 0.99698(10) 0.0259(3) Uani 1 1 d D . . . .
H26A H 0.799643 0.992933 1.062939 0.031 Uiso 0.814(5) 1 calc R U P A 1
H26B H 0.690153 0.990006 0.962753 0.031 Uiso 0.814(5) 1 calc R U P A 1
H26C H 0.812453 1.019100 1.070948 0.031 Uiso 0.186(5) 1 calc R U P A 2
H26D H 0.703686 0.969306 0.977382 0.031 Uiso 0.186(5) 1 calc R U P A 2
C29 C 0.82959(11) 1.18943(10) 0.87679(11) 0.0283(3) Uani 1 1 d D . . . .
H29A H 0.805134 1.213299 0.805918 0.034 Uiso 0.814(5) 1 calc R U P A 1
H29B H 0.894700 1.235639 0.922513 0.034 Uiso 0.814(5) 1 calc R U P A 1
H29C H 0.764037 1.198710 0.816223 0.034 Uiso 0.186(5) 1 calc R U P A 2
H29D H 0.891521 1.238002 0.876599 0.034 Uiso 0.186(5) 1 calc R U P A 2
C30 C 0.86276(10) 1.07804(9) 0.86277(10) 0.0229(2) Uani 1 1 d . . . . .
C31 C 0.93903(10) 1.03511(10) 0.80927(11) 0.0252(3) Uani 1 1 d . . . . .
C32 C 0.98736(11) 1.08869(11) 0.73686(12) 0.0331(3) Uani 1 1 d . . . . .
H32A H 1.035671 1.040791 0.707461 0.040 Uiso 1 1 calc R U . . .
H32B H 1.033734 1.152228 0.778673 0.040 Uiso 1 1 calc R U . . .
C33 C 0.89401(12) 1.11979(10) 0.64427(12) 0.0312(3) Uani 1 1 d . . . . .
H33A H 0.867346 1.188133 0.668296 0.037 Uiso 1 1 calc R U . . .
H33B H 0.923369 1.127918 0.583497 0.037 Uiso 1 1 calc R U . . .
C34 C 0.79897(11) 1.03808(10) 0.60782(10) 0.0239(2) Uani 1 1 d . . . . .
C35 C 0.68867(11) 1.05081(10) 0.61360(10) 0.0255(3) Uani 1 1 d . . . . .
H35 H 0.661913 1.112943 0.643241 0.031 Uiso 1 1 calc R U . . .
C36 C 0.62583(10) 0.95480(10) 0.56753(10) 0.0237(2) Uani 1 1 d . . . . .
H36 H 0.548948 0.941767 0.559633 0.028 Uiso 1 1 calc R U . . .
C37 C 0.69597(10) 0.88167(10) 0.53525(9) 0.0214(2) Uani 1 1 d . . . . .
C38 C 0.66598(11) 0.77310(10) 0.47288(10) 0.0271(3) Uani 1 1 d . . . . .
H38A H 0.616036 0.777349 0.400278 0.033 Uiso 1 1 calc R U . . .
H38B H 0.625072 0.731897 0.509253 0.033 Uiso 1 1 calc R U . . .
C39 C 0.76925(12) 0.71682(11) 0.46263(11) 0.0303(3) Uani 1 1 d . . . . .
H39A H 0.804941 0.689772 0.530271 0.036 Uiso 1 1 calc R U . . .
H39B H 0.746520 0.656044 0.404079 0.036 Uiso 1 1 calc R U . . .
C40 C 0.85345(12) 0.78975(11) 0.43901(12) 0.0330(3) Uani 1 1 d . . . . .
H40A H 0.817120 0.819359 0.373085 0.040 Uiso 1 1 calc R U . . .
H40B H 0.915754 0.749145 0.426302 0.040 Uiso 1 1 calc R U . . .
C41 C 0.89905(11) 0.87943(10) 0.53310(11) 0.0284(3) Uani 1 1 d . . . . .
H41A H 0.945964 0.851146 0.596055 0.034 Uiso 1 1 calc R U . . .
H41B H 0.945835 0.930816 0.512948 0.034 Uiso 1 1 calc R U . . .
C42 C 0.80362(10) 0.93288(9) 0.56139(10) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.62509(8) 0.85954(7) 0.75209(8) 0.01765(19) Uani 1 1 d . . . . .
N2 N 0.63136(8) 0.68356(8) 0.80234(8) 0.01884(19) Uani 1 1 d . . . . .
Si1 Si 0.60111(3) 0.55371(3) 0.73621(3) 0.02416(8) Uani 1 1 d . . . . .
Ti1 Ti 0.76378(2) 0.93031(2) 0.73131(2) 0.01636(6) Uani 1 1 d . . . . .
Si2A Si 1.03090(6) 0.54203(6) 0.73033(7) 0.02951(16) Uani 0.5 1 d D . P B 1
C20A C 0.9709(16) 0.4102(11) 0.7288(13) 0.052(3) Uani 0.5 1 d . U P B 1
H20A H 0.959289 0.406001 0.798569 0.079 Uiso 0.5 1 calc R U P B 1
H20B H 0.899392 0.397018 0.672322 0.079 Uiso 0.5 1 calc R U P B 1
H20C H 1.022104 0.357453 0.714543 0.079 Uiso 0.5 1 calc R U P B 1
C21A C 1.1671(5) 0.5690(6) 0.8389(5) 0.0536(15) Uani 0.5 1 d . U P B 1
H21A H 1.198522 0.639240 0.839259 0.080 Uiso 0.5 1 calc R U P B 1
H21B H 1.155060 0.565225 0.908650 0.080 Uiso 0.5 1 calc R U P B 1
H21C H 1.218966 0.516496 0.825638 0.080 Uiso 0.5 1 calc R U P B 1
C22A C 1.0531(5) 0.5502(4) 0.5976(4) 0.0794(15) Uani 0.5 1 d . . P B 1
H22A H 1.085002 0.620414 0.598554 0.119 Uiso 0.5 1 calc R U P B 1
H22B H 1.104265 0.497457 0.583402 0.119 Uiso 0.5 1 calc R U P B 1
H22C H 0.981554 0.537023 0.541181 0.119 Uiso 0.5 1 calc R U P B 1
Si2B Si 1.01963(6) 0.52975(6) 0.80366(8) 0.03352(18) Uani 0.5 1 d D . P B 2
C20B C 0.9558(15) 0.4074(10) 0.7106(13) 0.049(3) Uani 0.5 1 d D U P B 2
H20D H 1.001592 0.348590 0.730633 0.073 Uiso 0.5 1 calc R U P B 2
H20E H 0.880665 0.392785 0.715360 0.073 Uiso 0.5 1 calc R U P B 2
H20F H 0.951526 0.416264 0.636895 0.073 Uiso 0.5 1 calc R U P B 2
C21B C 1.1583(5) 0.5610(6) 0.7878(5) 0.0569(16) Uani 0.5 1 d D U P B 2
H21D H 1.207726 0.504978 0.809409 0.085 Uiso 0.5 1 calc R U P B 2
H21E H 1.150136 0.566609 0.712529 0.085 Uiso 0.5 1 calc R U P B 2
H21F H 1.190357 0.627794 0.833170 0.085 Uiso 0.5 1 calc R U P B 2
C22B C 1.0317(3) 0.5087(3) 0.9438(3) 0.0554(9) Uani 0.5 1 d D . P B 2
H22D H 1.079920 0.451085 0.961867 0.083 Uiso 0.5 1 calc R U P B 2
H22E H 1.063840 0.573105 0.993711 0.083 Uiso 0.5 1 calc R U P B 2
H22F H 0.957587 0.490985 0.949448 0.083 Uiso 0.5 1 calc R U P B 2
C27A C 0.7592(3) 1.14224(17) 1.02665(19) 0.0308(5) Uani 0.814(5) 1 d D . P A 1
H27A H 0.699477 1.154838 1.061372 0.037 Uiso 0.814(5) 1 calc R U P A 1
H27B H 0.830520 1.172182 1.079046 0.037 Uiso 0.814(5) 1 calc R U P A 1
C28A C 0.73551(16) 1.19796(13) 0.92841(15) 0.0277(5) Uani 0.814(5) 1 d D . P A
1
H28A H 0.665346 1.166655 0.875099 0.033 Uiso 0.814(5) 1 calc R U P A 1
H28B H 0.725312 1.273021 0.950078 0.033 Uiso 0.814(5) 1 calc R U P A 1
C27B C 0.7191(8) 1.1328(5) 0.9941(10) 0.033(2) Uani 0.186(5) 1 d D . P A 2
H27C H 0.650225 1.128213 0.933092 0.040 Uiso 0.186(5) 1 calc R U P A 2
H27D H 0.699090 1.154913 1.061021 0.040 Uiso 0.186(5) 1 calc R U P A 2
C28B C 0.8014(7) 1.2155(6) 0.9825(6) 0.034(2) Uani 0.186(5) 1 d D . P A 2
H28C H 0.870551 1.219954 1.043157 0.041 Uiso 0.186(5) 1 calc R U P A 2
H28D H 0.768913 1.284826 0.985769 0.041 Uiso 0.186(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3751(14) . ?
C1 C2 1.3812(16) . ?
C1 N2 1.4307(14) . ?
C1 Ti1 2.5123(11) . ?
C2 C3 1.3880(16) . ?
C2 Ti1 2.1185(11) . ?
C3 C4 1.2184(18) . ?
C4 Si2B 1.8373(16) . ?
C4 Si2A 1.8647(16) . ?
C5 N1 1.4647(14) . ?
C5 C6 1.5295(17) . ?
C5 C10 1.5342(17) . ?
C5 H5 1.0000 . ?
C6 C7 1.5310(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.518(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.524(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5303(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.4838(15) . ?
C11 C16 1.5329(16) . ?
C11 C12 1.5340(16) . ?
C11 H11 1.0000 . ?
C12 C13 1.5309(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5245(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5291(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 Si1 1.8774(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si1 1.8715(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si1 1.8569(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 C31 1.4079(18) . ?
C23 C24 1.4201(19) . ?
C23 Ti1 2.3707(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.4055(17) . ?
C24 Ti1 2.3983(12) . ?
C24 H24 0.9500 . ?
C25 C30 1.4285(17) . ?
C25 C26 1.5041(18) . ?
C25 Ti1 2.4308(12) . ?
C26 C27A 1.534(2) . ?
C26 C27B 1.538(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C29 C30 1.5031(17) . ?
C29 C28A 1.522(2) . ?
C29 C28B 1.527(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C30 C31 1.4205(17) . ?
C30 Ti1 2.4263(12) . ?
C31 C32 1.5037(19) . ?
C31 Ti1 2.4306(12) . ?
C32 C33 1.534(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.4968(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C42 1.4145(17) . ?
C34 C35 1.4206(17) . ?
C34 Ti1 2.4100(12) . ?
C35 C36 1.4116(19) . ?
C35 Ti1 2.3676(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.4062(18) . ?
C36 Ti1 2.4103(12) . ?
C36 H36 0.9500 . ?
C37 C42 1.4193(16) . ?
C37 C38 1.4984(18) . ?
C37 Ti1 2.4546(12) . ?
C38 C39 1.5281(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.5281(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.5336(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.5050(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Ti1 2.4334(12) . ?
N1 Ti1 2.0562(9) . ?
N2 Si1 1.7519(10) . ?
Si2A C20A 1.840(13) . ?
Si2A C22A 1.863(4) . ?
Si2A C21A 1.875(6) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Si2B C21B 1.857(6) . ?
Si2B C20B 1.860(8) . ?
Si2B C22B 1.867(4) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C27A C28A 1.526(3) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C27B C28B 1.524(7) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.61(10) . . ?
N1 C1 N2 121.53(10) . . ?
C2 C1 N2 126.37(10) . . ?
N1 C1 Ti1 54.88(5) . . ?
C2 C1 Ti1 57.47(6) . . ?
N2 C1 Ti1 165.13(8) . . ?
C1 C2 C3 127.20(11) . . ?
C1 C2 Ti1 89.18(7) . . ?
C3 C2 Ti1 137.05(9) . . ?
C4 C3 C2 174.83(14) . . ?
C3 C4 Si2B 161.90(14) . . ?
C3 C4 Si2A 160.60(14) . . ?
N1 C5 C6 111.67(9) . . ?
N1 C5 C10 113.80(10) . . ?
C6 C5 C10 109.81(10) . . ?
N1 C5 H5 107.1 . . ?
C6 C5 H5 107.1 . . ?
C10 C5 H5 107.1 . . ?
C5 C6 C7 110.42(11) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 111.96(12) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 111.94(12) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 110.96(12) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C5 110.09(11) . . ?
C9 C10 H10A 109.6 . . ?
C5 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C5 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C16 112.75(9) . . ?
N2 C11 C12 113.80(10) . . ?
C16 C11 C12 109.57(9) . . ?
N2 C11 H11 106.8 . . ?
C16 C11 H11 106.8 . . ?
C12 C11 H11 106.8 . . ?
C13 C12 C11 110.44(10) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.23(11) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.23(11) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.05(11) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.04(10) . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C23 C24 108.44(11) . . ?
C31 C23 Ti1 75.29(7) . . ?
C24 C23 Ti1 73.74(7) . . ?
C31 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Ti1 C23 H23 117.2 . . ?
C25 C24 C23 108.29(11) . . ?
C25 C24 Ti1 74.35(7) . . ?
C23 C24 Ti1 71.62(7) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Ti1 C24 H24 120.0 . . ?
C24 C25 C30 107.52(11) . . ?
C24 C25 C26 129.10(11) . . ?
C30 C25 C26 123.13(11) . . ?
C24 C25 Ti1 71.82(7) . . ?
C30 C25 Ti1 72.73(7) . . ?
C26 C25 Ti1 125.40(8) . . ?
C25 C26 C27A 110.61(14) . . ?
C25 C26 C27B 111.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C27A C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27A C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 H26C 109.2 . . ?
C27B C26 H26C 109.2 . . ?
C25 C26 H26D 109.2 . . ?
C27B C26 H26D 109.2 . . ?
H26C C26 H26D 107.9 . . ?
C30 C29 C28A 110.73(11) . . ?
C30 C29 C28B 110.1(3) . . ?
C30 C29 H29A 109.5 . . ?
C28A C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28A C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29C 109.6 . . ?
C28B C29 H29C 109.6 . . ?
C30 C29 H29D 109.6 . . ?
C28B C29 H29D 109.6 . . ?
H29C C29 H29D 108.2 . . ?
C31 C30 C25 108.15(11) . . ?
C31 C30 C29 128.51(11) . . ?
C25 C30 C29 122.43(11) . . ?
C31 C30 Ti1 73.16(7) . . ?
C25 C30 Ti1 73.07(7) . . ?
C29 C30 Ti1 128.10(9) . . ?
C23 C31 C30 107.52(11) . . ?
C23 C31 C32 126.66(12) . . ?
C30 C31 C32 125.68(12) . . ?
C23 C31 Ti1 70.63(7) . . ?
C30 C31 Ti1 72.83(7) . . ?
C32 C31 Ti1 118.70(9) . . ?
C31 C32 C33 110.40(11) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 110.62(11) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C42 C34 C35 107.43(11) . . ?
C42 C34 C33 125.64(11) . . ?
C35 C34 C33 126.93(12) . . ?
C42 C34 Ti1 73.93(7) . . ?
C35 C34 Ti1 71.08(7) . . ?
C33 C34 Ti1 120.28(9) . . ?
C36 C35 C34 107.92(11) . . ?
C36 C35 Ti1 74.48(7) . . ?
C34 C35 Ti1 74.34(7) . . ?
C36 C35 H35 126.0 . . ?
C34 C35 H35 126.0 . . ?
Ti1 C35 H35 117.2 . . ?
C37 C36 C35 108.66(11) . . ?
C37 C36 Ti1 74.94(7) . . ?
C35 C36 Ti1 71.17(7) . . ?
C37 C36 H36 125.7 . . ?
C35 C36 H36 125.7 . . ?
Ti1 C36 H36 120.0 . . ?
C36 C37 C42 107.53(11) . . ?
C36 C37 C38 128.73(11) . . ?
C42 C37 C38 123.38(11) . . ?
C36 C37 Ti1 71.48(7) . . ?
C42 C37 Ti1 72.30(7) . . ?
C38 C37 Ti1 127.03(8) . . ?
C37 C38 C39 111.69(10) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 111.79(11) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C41 110.77(11) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 109.55(11) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C34 C42 C37 108.43(11) . . ?
C34 C42 C41 129.28(11) . . ?
C37 C42 C41 122.13(11) . . ?
C34 C42 Ti1 72.11(7) . . ?
C37 C42 Ti1 73.94(7) . . ?
C41 C42 Ti1 123.55(9) . . ?
C1 N1 C5 120.71(9) . . ?
C1 N1 Ti1 91.96(7) . . ?
C5 N1 Ti1 146.56(8) . . ?
C1 N2 C11 113.02(9) . . ?
C1 N2 Si1 123.08(8) . . ?
C11 N2 Si1 123.13(7) . . ?
N2 Si1 C19 111.36(6) . . ?
N2 Si1 C18 113.10(6) . . ?
C19 Si1 C18 107.62(7) . . ?
N2 Si1 C17 111.56(6) . . ?
C19 Si1 C17 106.51(7) . . ?
C18 Si1 C17 106.32(8) . . ?
N1 Ti1 C2 66.18(4) . . ?
N1 Ti1 C35 103.44(4) . . ?
C2 Ti1 C35 139.90(5) . . ?
N1 Ti1 C23 130.21(4) . . ?
C2 Ti1 C23 82.51(4) . . ?
C35 Ti1 C23 124.60(5) . . ?
N1 Ti1 C24 97.74(4) . . ?
C2 Ti1 C24 74.72(4) . . ?
C35 Ti1 C24 144.71(5) . . ?
C23 Ti1 C24 34.64(5) . . ?
N1 Ti1 C34 135.73(4) . . ?
C2 Ti1 C34 130.50(4) . . ?
C35 Ti1 C34 34.58(4) . . ?
C23 Ti1 C34 94.06(5) . . ?
C24 Ti1 C34 125.11(4) . . ?
N1 Ti1 C36 79.79(4) . . ?
C2 Ti1 C36 107.00(4) . . ?
C35 Ti1 C36 34.35(5) . . ?
C23 Ti1 C36 148.66(5) . . ?
C24 Ti1 C36 175.90(4) . . ?
C34 Ti1 C36 56.73(4) . . ?
N1 Ti1 C30 119.02(4) . . ?
C2 Ti1 C30 131.23(4) . . ?
C35 Ti1 C30 88.36(5) . . ?
C23 Ti1 C30 56.78(4) . . ?
C24 Ti1 C30 56.56(4) . . ?
C34 Ti1 C30 82.20(4) . . ?
C36 Ti1 C30 121.77(4) . . ?
N1 Ti1 C31 148.90(4) . . ?
C2 Ti1 C31 116.18(4) . . ?
C35 Ti1 C31 92.73(5) . . ?
C23 Ti1 C31 34.07(4) . . ?
C24 Ti1 C31 56.73(4) . . ?
C34 Ti1 C31 68.74(5) . . ?
C36 Ti1 C31 124.45(4) . . ?
C30 Ti1 C31 34.01(4) . . ?
N1 Ti1 C25 92.25(4) . . ?
C2 Ti1 C25 102.79(4) . . ?
C35 Ti1 C25 116.60(4) . . ?
C23 Ti1 C25 56.96(4) . . ?
C24 Ti1 C25 33.83(4) . . ?
C34 Ti1 C25 116.40(4) . . ?
C36 Ti1 C25 142.56(4) . . ?
C30 Ti1 C25 34.21(4) . . ?
C31 Ti1 C25 56.66(4) . . ?
N1 Ti1 C42 126.31(4) . . ?
C2 Ti1 C42 96.72(4) . . ?
C35 Ti1 C42 56.83(4) . . ?
C23 Ti1 C42 93.64(5) . . ?
C24 Ti1 C42 127.68(4) . . ?
C34 Ti1 C42 33.96(4) . . ?
C36 Ti1 C42 56.13(4) . . ?
C30 Ti1 C42 110.30(4) . . ?
C31 Ti1 C42 84.77(4) . . ?
C25 Ti1 C42 141.31(4) . . ?
N1 Ti1 C37 92.62(4) . . ?
C2 Ti1 C37 84.36(4) . . ?
C35 Ti1 C37 56.65(4) . . ?
C23 Ti1 C37 122.88(4) . . ?
C24 Ti1 C37 150.33(4) . . ?
C34 Ti1 C37 56.39(4) . . ?
C36 Ti1 C37 33.59(4) . . ?
C30 Ti1 C37 138.49(4) . . ?
C31 Ti1 C37 118.39(4) . . ?
C25 Ti1 C37 172.54(4) . . ?
C42 Ti1 C37 33.76(4) . . ?
C20A Si2A C22A 109.5(5) . . ?
C20A Si2A C4 106.3(6) . . ?
C22A Si2A C4 112.53(15) . . ?
C20A Si2A C21A 110.0(7) . . ?
C22A Si2A C21A 109.7(3) . . ?
C4 Si2A C21A 108.8(2) . . ?
Si2A C20A H20A 109.5 . . ?
Si2A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
Si2A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Si2A C21A H21A 109.5 . . ?
Si2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
Si2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
Si2A C22A H22A 109.5 . . ?
Si2A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
Si2A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C4 Si2B C21B 107.8(3) . . ?
C4 Si2B C20B 107.5(6) . . ?
C21B Si2B C20B 109.0(6) . . ?
C4 Si2B C22B 112.71(13) . . ?
C21B Si2B C22B 111.2(2) . . ?
C20B Si2B C22B 108.5(6) . . ?
Si2B C20B H20D 109.5 . . ?
Si2B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
Si2B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
Si2B C21B H21D 109.5 . . ?
Si2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
Si2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
Si2B C22B H22D 109.5 . . ?
Si2B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
Si2B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C28A C27A C26 111.93(16) . . ?
C28A C27A H27A 109.2 . . ?
C26 C27A H27A 109.2 . . ?
C28A C27A H27B 109.2 . . ?
C26 C27A H27B 109.2 . . ?
H27A C27A H27B 107.9 . . ?
C29 C28A C27A 111.82(17) . . ?
C29 C28A H28A 109.3 . . ?
C27A C28A H28A 109.3 . . ?
C29 C28A H28B 109.3 . . ?
C27A C28A H28B 109.3 . . ?
H28A C28A H28B 107.9 . . ?
C28B C27B C26 112.7(6) . . ?
C28B C27B H27C 109.1 . . ?
C26 C27B H27C 109.1 . . ?
C28B C27B H27D 109.1 . . ?
C26 C27B H27D 109.1 . . ?
H27C C27B H27D 107.8 . . ?
C27B C28B C29 111.6(7) . . ?
C27B C28B H28C 109.3 . . ?
C29 C28B H28C 109.3 . . ?
C27B C28B H28D 109.3 . . ?
C29 C28B H28D 109.3 . . ?
H28C C28B H28D 108.0 . . ?

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
N1 C1 C2 C3 164.70(11) . . . . ?
N2 C1 C2 C3 -7.31(19) . . . . ?
Ti1 C1 C2 C3 155.24(14) . . . . ?
N1 C1 C2 Ti1 9.46(9) . . . . ?
N2 C1 C2 Ti1 -162.55(10) . . . . ?
N1 C5 C6 C7 -174.59(10) . . . . ?
C10 C5 C6 C7 58.19(13) . . . . ?
C5 C6 C7 C8 -55.25(15) . . . . ?
C6 C7 C8 C9 53.29(17) . . . . ?
C7 C8 C9 C10 -54.26(17) . . . . ?
C8 C9 C10 C5 57.38(15) . . . . ?
N1 C5 C10 C9 174.45(10) . . . . ?
C6 C5 C10 C9 -59.54(14) . . . . ?
N2 C11 C12 C13 -174.74(10) . . . . ?
C16 C11 C12 C13 58.01(13) . . . . ?
C11 C12 C13 C14 -57.21(15) . . . . ?
C12 C13 C14 C15 55.43(16) . . . . ?
C13 C14 C15 C16 -54.89(15) . . . . ?
C14 C15 C16 C11 56.55(14) . . . . ?
N2 C11 C16 C15 174.24(10) . . . . ?
C12 C11 C16 C15 -57.92(13) . . . . ?
C31 C23 C24 C25 2.07(14) . . . . ?
Ti1 C23 C24 C25 -65.85(8) . . . . ?
C31 C23 C24 Ti1 67.91(9) . . . . ?
C23 C24 C25 C30 -0.38(13) . . . . ?
Ti1 C24 C25 C30 -64.44(8) . . . . ?
C23 C24 C25 C26 -174.69(12) . . . . ?
Ti1 C24 C25 C26 121.25(12) . . . . ?
C23 C24 C25 Ti1 64.06(8) . . . . ?
C24 C25 C26 C27A 157.22(15) . . . . ?
C30 C25 C26 C27A -16.30(19) . . . . ?
Ti1 C25 C26 C27A -107.94(14) . . . . ?
C24 C25 C26 C27B 179.6(4) . . . . ?
C30 C25 C26 C27B 6.1(5) . . . . ?
Ti1 C25 C26 C27B -85.5(4) . . . . ?
C24 C25 C30 C31 -1.42(13) . . . . ?
C26 C25 C30 C31 173.31(11) . . . . ?
Ti1 C25 C30 C31 -65.26(9) . . . . ?
C24 C25 C30 C29 -171.36(11) . . . . ?
C26 C25 C30 C29 3.37(18) . . . . ?
Ti1 C25 C30 C29 124.80(12) . . . . ?
C24 C25 C30 Ti1 63.84(8) . . . . ?
C26 C25 C30 Ti1 -121.43(11) . . . . ?
C28A C29 C30 C31 173.53(14) . . . . ?
C28B C29 C30 C31 -148.9(4) . . . . ?
C28A C29 C30 C25 -18.72(18) . . . . ?
C28B C29 C30 C25 18.9(4) . . . . ?
C28A C29 C30 Ti1 74.70(15) . . . . ?
C28B C29 C30 Ti1 112.3(4) . . . . ?
C24 C23 C31 C30 -2.93(14) . . . . ?
Ti1 C23 C31 C30 63.95(9) . . . . ?
C24 C23 C31 C32 -178.78(12) . . . . ?
Ti1 C23 C31 C32 -111.90(13) . . . . ?
C24 C23 C31 Ti1 -66.88(8) . . . . ?
C25 C30 C31 C23 2.68(14) . . . . ?
C29 C30 C31 C23 171.82(12) . . . . ?
Ti1 C30 C31 C23 -62.52(9) . . . . ?
C25 C30 C31 C32 178.59(12) . . . . ?
C29 C30 C31 C32 -12.3(2) . . . . ?
Ti1 C30 C31 C32 113.39(13) . . . . ?
C25 C30 C31 Ti1 65.20(8) . . . . ?
C29 C30 C31 Ti1 -125.66(13) . . . . ?
C23 C31 C32 C33 118.26(14) . . . . ?
C30 C31 C32 C33 -56.87(17) . . . . ?
Ti1 C31 C32 C33 31.92(14) . . . . ?
C31 C32 C33 C34 -36.66(15) . . . . ?
C32 C33 C34 C42 -63.70(17) . . . . ?
C32 C33 C34 C35 115.93(14) . . . . ?
C32 C33 C34 Ti1 27.69(14) . . . . ?
C42 C34 C35 C36 -1.98(14) . . . . ?
C33 C34 C35 C36 178.35(12) . . . . ?
Ti1 C34 C35 C36 -67.50(8) . . . . ?
C42 C34 C35 Ti1 65.52(9) . . . . ?
C33 C34 C35 Ti1 -114.16(13) . . . . ?
C34 C35 C36 C37 1.30(14) . . . . ?
Ti1 C35 C36 C37 -66.11(8) . . . . ?
C34 C35 C36 Ti1 67.41(9) . . . . ?
C35 C36 C37 C42 -0.11(13) . . . . ?
Ti1 C36 C37 C42 -63.77(8) . . . . ?
C35 C36 C37 C38 -173.29(12) . . . . ?
Ti1 C36 C37 C38 123.05(12) . . . . ?
C35 C36 C37 Ti1 63.66(8) . . . . ?
C36 C37 C38 C39 -175.50(12) . . . . ?
C42 C37 C38 C39 12.30(17) . . . . ?
Ti1 C37 C38 C39 -80.05(13) . . . . ?
C37 C38 C39 C40 -41.81(15) . . . . ?
C38 C39 C40 C41 64.33(16) . . . . ?
C39 C40 C41 C42 -52.19(16) . . . . ?
C35 C34 C42 C37 1.92(14) . . . . ?
C33 C34 C42 C37 -178.40(12) . . . . ?
Ti1 C34 C42 C37 65.55(8) . . . . ?
C35 C34 C42 C41 177.27(12) . . . . ?
C33 C34 C42 C41 -3.0(2) . . . . ?
Ti1 C34 C42 C41 -119.10(13) . . . . ?
C35 C34 C42 Ti1 -63.63(8) . . . . ?
C33 C34 C42 Ti1 116.05(13) . . . . ?
C36 C37 C42 C34 -1.13(13) . . . . ?
C38 C37 C42 C34 172.50(11) . . . . ?
Ti1 C37 C42 C34 -64.36(9) . . . . ?
C36 C37 C42 C41 -176.88(11) . . . . ?
C38 C37 C42 C41 -3.25(18) . . . . ?
Ti1 C37 C42 C41 119.89(12) . . . . ?
C36 C37 C42 Ti1 63.23(8) . . . . ?
C38 C37 C42 Ti1 -123.14(11) . . . . ?
C40 C41 C42 C34 -151.81(13) . . . . ?
C40 C41 C42 C37 22.99(17) . . . . ?
C40 C41 C42 Ti1 114.39(11) . . . . ?
C2 C1 N1 C5 162.75(10) . . . . ?
N2 C1 N1 C5 -24.79(15) . . . . ?
Ti1 C1 N1 C5 172.51(11) . . . . ?
C2 C1 N1 Ti1 -9.75(10) . . . . ?
N2 C1 N1 Ti1 162.70(9) . . . . ?
C6 C5 N1 C1 170.90(10) . . . . ?
C10 C5 N1 C1 -64.08(14) . . . . ?
C6 C5 N1 Ti1 -22.79(19) . . . . ?
C10 C5 N1 Ti1 102.24(15) . . . . ?
N1 C1 N2 C11 -60.53(13) . . . . ?
C2 C1 N2 C11 110.75(13) . . . . ?
Ti1 C1 N2 C11 10.9(4) . . . . ?
N1 C1 N2 Si1 129.22(10) . . . . ?
C2 C1 N2 Si1 -59.50(15) . . . . ?
Ti1 C1 N2 Si1 -159.4(3) . . . . ?
C16 C11 N2 C1 -93.01(11) . . . . ?
C12 C11 N2 C1 141.41(10) . . . . ?
C16 C11 N2 Si1 77.24(12) . . . . ?
C12 C11 N2 Si1 -48.34(13) . . . . ?
C1 N2 Si1 C19 1.43(11) . . . . ?
C11 N2 Si1 C19 -167.84(9) . . . . ?
C1 N2 Si1 C18 122.78(10) . . . . ?
C11 N2 Si1 C18 -46.49(11) . . . . ?
C1 N2 Si1 C17 -117.42(10) . . . . ?
C11 N2 Si1 C17 73.30(10) . . . . ?
C3 C4 Si2A C20A -94.5(7) . . . . ?
C3 C4 Si2A C22A 25.4(5) . . . . ?
C3 C4 Si2A C21A 147.2(4) . . . . ?
C3 C4 Si2B C21B -163.4(5) . . . . ?
C3 C4 Si2B C20B 79.2(7) . . . . ?
C3 C4 Si2B C22B -40.3(5) . . . . ?
C25 C26 C27A C28A 45.2(2) . . . . ?
C30 C29 C28A C27A 47.7(2) . . . . ?
C26 C27A C28A C29 -63.8(3) . . . . ?
C25 C26 C27B C28B -38.0(9) . . . . ?
C26 C27B C28B C29 62.6(11) . . . . ?
C30 C29 C28B C27B -50.5(7) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_AX2287
_database_code_depnum_ccdc_archive 'CCDC 2244180'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.75 H60.20 N2 Si2 Zr'
_chemical_formula_weight         761.54

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

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

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

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

_cell_length_a                   10.3013(8)
_cell_length_b                   11.2587(9)
_cell_length_c                   36.986(3)
_cell_angle_alpha                84.525(2)
_cell_angle_beta                 84.314(2)
_cell_angle_gamma                87.248(2)
_cell_volume                     4245.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.99

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1619
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            120988
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.852
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20512
_reflns_number_gt                15466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+2.8096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20512
_refine_ls_number_parameters     905
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7559(2) 0.8674(2) 0.37177(6) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.6781(2) 0.9318(2) 0.34779(6) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.5692(2) 1.0030(2) 0.35962(6) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.4739(3) 1.0647(2) 0.36969(7) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.1956(3) 1.1549(3) 0.36316(8) 0.0410(7) Uani 1 1 d . . . . .
H5A H 0.220930 1.195536 0.339044 0.061 Uiso 1 1 calc R U . . .
H5B H 0.122159 1.199418 0.375182 0.061 Uiso 1 1 calc R U . . .
H5C H 0.169513 1.073905 0.360422 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2828(3) 1.0699(3) 0.43712(8) 0.0365(7) Uani 1 1 d . . . . .
H6A H 0.258592 0.988461 0.434178 0.055 Uiso 1 1 calc R U . . .
H6B H 0.207239 1.113941 0.448261 0.055 Uiso 1 1 calc R U . . .
H6C H 0.354265 1.066799 0.452856 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3831(3) 1.3005(3) 0.39801(9) 0.0374(7) Uani 1 1 d . . . . .
H7A H 0.455147 1.296092 0.413587 0.056 Uiso 1 1 calc R U . . .
H7B H 0.307891 1.343740 0.409634 0.056 Uiso 1 1 calc R U . . .
H7C H 0.410768 1.342613 0.374273 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6838(2) 0.7720(2) 0.43208(7) 0.0245(5) Uani 1 1 d . . . . .
H8 H 0.707716 0.699638 0.418789 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5342(2) 0.7885(3) 0.43512(7) 0.0301(6) Uani 1 1 d . . . . .
H9A H 0.508266 0.863727 0.446205 0.036 Uiso 1 1 calc R U . . .
H9B H 0.504204 0.795278 0.410363 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4669(3) 0.6843(3) 0.45824(8) 0.0373(7) Uani 1 1 d . . . . .
H10A H 0.371496 0.701689 0.461106 0.045 Uiso 1 1 calc R U . . .
H10B H 0.482927 0.610736 0.445539 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5176(3) 0.6641(3) 0.49574(8) 0.0407(7) Uani 1 1 d . . . . .
H11A H 0.494737 0.734946 0.509370 0.049 Uiso 1 1 calc R U . . .
H11B H 0.475807 0.594320 0.509676 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6647(3) 0.6426(3) 0.49186(8) 0.0403(7) Uani 1 1 d . . . . .
H12A H 0.686941 0.569255 0.479394 0.048 Uiso 1 1 calc R U . . .
H12B H 0.696630 0.630344 0.516376 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7327(3) 0.7487(3) 0.46992(7) 0.0332(6) Uani 1 1 d . . . . .
H13A H 0.715395 0.820887 0.483235 0.040 Uiso 1 1 calc R U . . .
H13B H 0.828160 0.731735 0.467356 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6479(3) 1.0703(3) 0.45835(8) 0.0352(6) Uani 1 1 d . . . . .
H14A H 0.575677 1.097151 0.443822 0.053 Uiso 1 1 calc R U . . .
H14B H 0.678364 1.138210 0.469459 0.053 Uiso 1 1 calc R U . . .
H14C H 0.617828 1.009026 0.477574 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9270(3) 0.9812(3) 0.45630(8) 0.0394(7) Uani 1 1 d . . . . .
H15A H 0.899801 0.935280 0.479439 0.059 Uiso 1 1 calc R U . . .
H15B H 0.958377 1.058371 0.461199 0.059 Uiso 1 1 calc R U . . .
H15C H 0.997272 0.936801 0.442923 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8277(3) 1.1225(3) 0.39028(8) 0.0349(6) Uani 1 1 d . . . . .
H16A H 0.896997 1.090589 0.373341 0.052 Uiso 1 1 calc R U . . .
H16B H 0.858336 1.192753 0.400162 0.052 Uiso 1 1 calc R U . . .
H16C H 0.750552 1.145311 0.377315 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9517(2) 0.7305(2) 0.37494(7) 0.0248(5) Uani 1 1 d . . . . .
H17 H 0.920140 0.712234 0.401248 0.030 Uiso 1 1 calc R U . . .
C18 C 1.0646(2) 0.8155(2) 0.37302(7) 0.0280(6) Uani 1 1 d . . . . .
H18A H 1.096047 0.837178 0.347171 0.034 Uiso 1 1 calc R U . . .
H18B H 1.033219 0.889629 0.384019 0.034 Uiso 1 1 calc R U . . .
C19 C 1.1773(3) 0.7575(3) 0.39320(9) 0.0393(7) Uani 1 1 d . . . . .
H19A H 1.250382 0.812571 0.390587 0.047 Uiso 1 1 calc R U . . .
H19B H 1.148089 0.742845 0.419503 0.047 Uiso 1 1 calc R U . . .
C20 C 1.2244(3) 0.6403(3) 0.37832(10) 0.0412(7) Uani 1 1 d . . . . .
H20A H 1.293093 0.602215 0.392942 0.049 Uiso 1 1 calc R U . . .
H20B H 1.263085 0.656116 0.352829 0.049 Uiso 1 1 calc R U . . .
C21 C 1.1127(3) 0.5555(3) 0.37945(9) 0.0370(7) Uani 1 1 d . . . . .
H21A H 1.081889 0.531262 0.405185 0.044 Uiso 1 1 calc R U . . .
H21B H 1.144987 0.482768 0.367802 0.044 Uiso 1 1 calc R U . . .
C22 C 0.9985(2) 0.6136(2) 0.35981(8) 0.0284(6) Uani 1 1 d . . . . .
H22A H 1.026309 0.628640 0.333433 0.034 Uiso 1 1 calc R U . . .
H22B H 0.925617 0.558272 0.362664 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5328(3) 0.7866(3) 0.28233(8) 0.0303(6) Uani 1 1 d . . . . .
H23 H 0.494441 0.853775 0.269220 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5124(2) 0.7588(2) 0.32037(8) 0.0281(6) Uani 1 1 d . . . . .
H24 H 0.460933 0.804661 0.337161 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5827(2) 0.6500(2) 0.32905(7) 0.0263(5) Uani 1 1 d . . . . .
C26 C 0.5936(3) 0.5768(3) 0.36218(8) 0.0330(6) Uani 1 1 d . . . . .
H26 H 0.547831 0.598741 0.384279 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6701(3) 0.4751(3) 0.36197(9) 0.0406(7) Uani 1 1 d . . . . .
H27 H 0.675672 0.425204 0.384004 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7413(3) 0.4423(3) 0.32970(10) 0.0433(8) Uani 1 1 d . . . . .
H28 H 0.795847 0.371841 0.330648 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7342(3) 0.5091(3) 0.29709(9) 0.0376(7) Uani 1 1 d . . . . .
H29 H 0.783627 0.485753 0.275681 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6515(3) 0.6142(2) 0.29560(7) 0.0281(6) Uani 1 1 d . . . . .
C31 C 0.6185(3) 0.7002(3) 0.26652(7) 0.0304(6) Uani 1 1 d . . . . .
C32 C 0.6689(3) 0.7021(3) 0.22688(8) 0.0401(7) Uani 1 1 d . . . . .
H32A H 0.596624 0.688701 0.212176 0.048 Uiso 1 1 calc R U . . .
H32B H 0.736156 0.637207 0.223550 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7279(3) 0.8225(3) 0.21394(7) 0.0380(7) Uani 1 1 d . . . . .
H33A H 0.775864 0.818450 0.189511 0.046 Uiso 1 1 calc R U . . .
H33B H 0.657291 0.884971 0.211946 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8194(3) 0.8544(2) 0.24043(7) 0.0276(6) Uani 1 1 d . . . . .
C35 C 0.9215(3) 0.7795(3) 0.25378(7) 0.0288(6) Uani 1 1 d . . . . .
H35 H 0.942266 0.700424 0.247543 0.035 Uiso 1 1 calc R U . . .
C36 C 0.9874(2) 0.8391(2) 0.27755(7) 0.0277(6) Uani 1 1 d . . . . .
H36 H 1.057728 0.806944 0.290664 0.033 Uiso 1 1 calc R U . . .
C37 C 0.9302(2) 0.9565(2) 0.27859(7) 0.0249(5) Uani 1 1 d . . . . .
C38 C 0.9588(3) 1.0568(3) 0.29626(7) 0.0305(6) Uani 1 1 d . . . . .
H38 H 1.028723 1.052642 0.311330 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8846(3) 1.1596(3) 0.29134(8) 0.0379(7) Uani 1 1 d . . . . .
H39 H 0.905647 1.227764 0.302540 0.046 Uiso 1 1 calc R U . . .
C40 C 0.7772(3) 1.1676(3) 0.27004(9) 0.0397(7) Uani 1 1 d . . . . .
H40 H 0.726332 1.240116 0.267773 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7455(3) 1.0726(3) 0.25266(7) 0.0326(6) Uani 1 1 d . . . . .
H41 H 0.671960 1.078020 0.238890 0.039 Uiso 1 1 calc R U . . .
C42 C 0.8243(2) 0.9655(2) 0.25555(7) 0.0250(5) Uani 1 1 d . . . . .
C43 C 0.2705(2) 0.3884(2) 0.13517(6) 0.0220(5) Uani 1 1 d . . . . .
C44 C 0.3343(2) 0.4732(2) 0.15055(7) 0.0235(5) Uani 1 1 d . . . . .
C45 C 0.4279(3) 0.5492(2) 0.13215(7) 0.0261(5) Uani 1 1 d . . . . .
C46 C 0.5109(3) 0.6158(3) 0.11798(8) 0.0337(6) Uani 1 1 d D . . . .
C50 C 0.3631(2) 0.2646(2) 0.08751(7) 0.0265(5) Uani 1 1 d . . . . .
H50 H 0.356622 0.204487 0.109259 0.032 Uiso 1 1 calc R U . . .
C51 C 0.5074(3) 0.2965(3) 0.07970(8) 0.0321(6) Uani 1 1 d . . . . .
H51A H 0.516273 0.359208 0.059053 0.039 Uiso 1 1 calc R U . . .
H51B H 0.536329 0.329074 0.101368 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5952(3) 0.1879(3) 0.07043(8) 0.0412(7) Uani 1 1 d . . . . .
H52A H 0.685762 0.213257 0.063765 0.049 Uiso 1 1 calc R U . . .
H52B H 0.595345 0.129353 0.092181 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5485(3) 0.1285(3) 0.03889(9) 0.0498(9) Uani 1 1 d . . . . .
H53A H 0.558903 0.183360 0.016316 0.060 Uiso 1 1 calc R U . . .
H53B H 0.602633 0.055072 0.034847 0.060 Uiso 1 1 calc R U . . .
C54 C 0.4062(3) 0.0972(3) 0.04709(9) 0.0481(8) Uani 1 1 d . . . . .
H54A H 0.376733 0.062859 0.025777 0.058 Uiso 1 1 calc R U . . .
H54B H 0.397749 0.035856 0.068133 0.058 Uiso 1 1 calc R U . . .
C55 C 0.3193(3) 0.2056(3) 0.05569(8) 0.0368(7) Uani 1 1 d . . . . .
H55A H 0.228153 0.180981 0.061722 0.044 Uiso 1 1 calc R U . . .
H55B H 0.321451 0.264040 0.033880 0.044 Uiso 1 1 calc R U . . .
C56 C 0.1499(3) 0.6081(3) 0.08873(9) 0.0471(8) Uani 1 1 d . . . . .
H56A H 0.086892 0.581153 0.109127 0.071 Uiso 1 1 calc R U . . .
H56B H 0.106058 0.664149 0.071531 0.071 Uiso 1 1 calc R U . . .
H56C H 0.220691 0.647859 0.098007 0.071 Uiso 1 1 calc R U . . .
C57 C 0.3440(3) 0.5333(3) 0.02841(8) 0.0431(8) Uani 1 1 d . . . . .
H57A H 0.412891 0.570671 0.039317 0.065 Uiso 1 1 calc R U . . .
H57B H 0.303250 0.592286 0.011360 0.065 Uiso 1 1 calc R U . . .
H57C H 0.381963 0.466399 0.015283 0.065 Uiso 1 1 calc R U . . .
C58 C 0.0834(3) 0.4173(4) 0.04251(9) 0.0544(10) Uani 1 1 d . . . . .
H58A H 0.120442 0.361762 0.025008 0.082 Uiso 1 1 calc R U . . .
H58B H 0.036083 0.483385 0.029671 0.082 Uiso 1 1 calc R U . . .
H58C H 0.023134 0.375206 0.061020 0.082 Uiso 1 1 calc R U . . .
C59 C 0.1027(2) 0.2353(2) 0.14901(7) 0.0259(5) Uani 1 1 d . . . . .
H59 H 0.137337 0.206207 0.125067 0.031 Uiso 1 1 calc R U . . .
C60 C -0.0250(3) 0.3067(3) 0.14333(8) 0.0320(6) Uani 1 1 d . . . . .
H60A H -0.007453 0.376994 0.125598 0.038 Uiso 1 1 calc R U . . .
H60B H -0.062543 0.335690 0.166720 0.038 Uiso 1 1 calc R U . . .
C61 C -0.1227(3) 0.2280(3) 0.12906(8) 0.0406(7) Uani 1 1 d . . . . .
H61A H -0.206137 0.274091 0.126480 0.049 Uiso 1 1 calc R U . . .
H61B H -0.088164 0.205158 0.104648 0.049 Uiso 1 1 calc R U . . .
C62 C -0.1476(3) 0.1156(3) 0.15479(9) 0.0438(8) Uani 1 1 d . . . . .
H62A H -0.193794 0.138117 0.178062 0.053 Uiso 1 1 calc R U . . .
H62B H -0.204620 0.063562 0.143784 0.053 Uiso 1 1 calc R U . . .
C63 C -0.0211(3) 0.0470(3) 0.16245(9) 0.0389(7) Uani 1 1 d . . . . .
H63A H 0.018056 0.013643 0.139859 0.047 Uiso 1 1 calc R U . . .
H63B H -0.040401 -0.020568 0.181077 0.047 Uiso 1 1 calc R U . . .
C64 C 0.0772(3) 0.1264(3) 0.17600(7) 0.0304(6) Uani 1 1 d . . . . .
H64A H 0.042584 0.152565 0.200026 0.036 Uiso 1 1 calc R U . . .
H64B H 0.160167 0.080197 0.179115 0.036 Uiso 1 1 calc R U . . .
C65 C 0.1419(3) 0.3738(3) 0.26251(7) 0.0302(6) Uani 1 1 d . . . . .
H65 H 0.138670 0.303987 0.279104 0.036 Uiso 1 1 calc R U . . .
C66 C 0.0602(3) 0.3997(2) 0.23429(7) 0.0274(6) Uani 1 1 d . . . . .
H66 H -0.004421 0.349862 0.228067 0.033 Uiso 1 1 calc R U . . .
C67 C 0.0918(2) 0.5146(2) 0.21666(7) 0.0271(5) Uani 1 1 d . . . . .
C68 C 0.0422(3) 0.5864(3) 0.18717(8) 0.0330(6) Uani 1 1 d . . . . .
H68 H -0.025921 0.559377 0.174874 0.040 Uiso 1 1 calc R U . . .
C69 C 0.0939(3) 0.6951(3) 0.17672(8) 0.0402(7) Uani 1 1 d . . . . .
H69 H 0.059085 0.744583 0.157440 0.048 Uiso 1 1 calc R U . . .
C70 C 0.1975(3) 0.7359(3) 0.19380(9) 0.0437(8) Uani 1 1 d . . . . .
H70 H 0.231382 0.811848 0.185604 0.052 Uiso 1 1 calc R U . . .
C71 C 0.2505(3) 0.6689(3) 0.22189(9) 0.0382(7) Uani 1 1 d . . . . .
H71 H 0.321709 0.696928 0.232738 0.046 Uiso 1 1 calc R U . . .
C72 C 0.1972(3) 0.5565(3) 0.23461(7) 0.0302(6) Uani 1 1 d . . . . .
C73 C 0.2299(3) 0.4670(3) 0.26266(7) 0.0303(6) Uani 1 1 d . . . . .
C74 C 0.3362(3) 0.4717(3) 0.28765(8) 0.0384(7) Uani 1 1 d . . . . .
H74A H 0.296705 0.484011 0.312595 0.046 Uiso 1 1 calc R U . . .
H74B H 0.391989 0.539850 0.279005 0.046 Uiso 1 1 calc R U . . .
C75 C 0.4192(3) 0.3556(3) 0.28844(7) 0.0378(7) Uani 1 1 d . . . . .
H75A H 0.498796 0.365631 0.300625 0.045 Uiso 1 1 calc R U . . .
H75B H 0.369271 0.290956 0.302640 0.045 Uiso 1 1 calc R U . . .
C76 C 0.4574(3) 0.3217(3) 0.25024(7) 0.0298(6) Uani 1 1 d . . . . .
C77 C 0.5228(3) 0.3934(3) 0.22148(8) 0.0315(6) Uani 1 1 d . . . . .
H77 H 0.552283 0.471102 0.223318 0.038 Uiso 1 1 calc R U . . .
C78 C 0.5382(3) 0.3328(3) 0.18950(7) 0.0311(6) Uani 1 1 d . . . . .
H78 H 0.578055 0.362714 0.166376 0.037 Uiso 1 1 calc R U . . .
C79 C 0.4835(2) 0.2195(3) 0.19807(7) 0.0287(6) Uani 1 1 d . . . . .
C80 C 0.4760(3) 0.1191(3) 0.17799(8) 0.0370(7) Uani 1 1 d . . . . .
H80 H 0.514189 0.120393 0.153506 0.044 Uiso 1 1 calc R U . . .
C81 C 0.4135(3) 0.0208(3) 0.19407(9) 0.0420(8) Uani 1 1 d . . . . .
H81 H 0.410226 -0.046951 0.180753 0.050 Uiso 1 1 calc R U . . .
C82 C 0.3533(3) 0.0178(3) 0.23045(9) 0.0426(8) Uani 1 1 d . . . . .
H82 H 0.305645 -0.049803 0.240385 0.051 Uiso 1 1 calc R U . . .
C83 C 0.3624(3) 0.1098(3) 0.25134(8) 0.0348(6) Uani 1 1 d . . . . .
H83 H 0.323585 0.105429 0.275800 0.042 Uiso 1 1 calc R U . . .
C84 C 0.4310(3) 0.2130(2) 0.23606(7) 0.0286(6) Uani 1 1 d . . . . .
N1 N 0.84114(19) 0.78311(19) 0.35616(6) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.7472(2) 0.87577(19) 0.41024(5) 0.0236(4) Uani 1 1 d . . . . .
N3 N 0.2018(2) 0.30879(19) 0.16062(5) 0.0234(4) Uani 1 1 d . . . . .
N4 N 0.2797(2) 0.3705(2) 0.09710(5) 0.0247(4) Uani 1 1 d . . . . .
Si1 Si 0.33688(7) 1.14699(7) 0.39142(2) 0.02423(15) Uani 1 1 d . . . . .
Si2 Si 0.78468(7) 1.00647(7) 0.42827(2) 0.02649(16) Uani 1 1 d . . . . .
Si4 Si 0.21822(8) 0.47744(8) 0.06512(2) 0.03265(18) Uani 1 1 d . . . . .
Zr1 Zr 0.75168(2) 0.80871(2) 0.30678(2) 0.02006(6) Uani 1 1 d . . . . .
Zr2 Zr 0.29168(2) 0.37242(2) 0.20372(2) 0.02128(6) Uani 1 1 d . . . . .
C85 C 0.8957(11) 0.3511(9) 0.4652(3) 0.0805(16) Uani 0.5 1 d D . P A -1
H85A H 0.845045 0.279326 0.471634 0.121 Uiso 0.5 1 calc R U P A -1
H85B H 0.843989 0.411267 0.451261 0.121 Uiso 0.5 1 calc R U P A -1
H85C H 0.976325 0.330659 0.450323 0.121 Uiso 0.5 1 calc R U P A -1
C86 C 0.9289(9) 0.4003(8) 0.4995(3) 0.0805(16) Uani 0.5 1 d D . P A -1
H86A H 0.847111 0.419080 0.514653 0.097 Uiso 0.5 1 calc R U P A -1
H86B H 0.979419 0.338488 0.513715 0.097 Uiso 0.5 1 calc R U P A -1
C87 C 1.0066(14) 0.5105(10) 0.4919(3) 0.0805(16) Uani 0.5 1 d D . P A -1
H87A H 1.093588 0.489149 0.479841 0.097 Uiso 0.5 1 calc R U P A -1
H87B H 0.962150 0.567860 0.474721 0.097 Uiso 0.5 1 calc R U P A -1
C88 C 1.0239(10) 0.5694(8) 0.5252(3) 0.0805(16) Uani 0.5 1 d D . P A -1
H88A H 1.071972 0.514143 0.542097 0.097 Uiso 0.5 1 calc R U P A -1
H88B H 0.937506 0.589667 0.537774 0.097 Uiso 0.5 1 calc R U P A -1
C89 C 1.0979(10) 0.6799(8) 0.5152(3) 0.0805(16) Uani 0.5 1 d D . P A -1
H89A H 1.109043 0.718352 0.537275 0.121 Uiso 0.5 1 calc R U P A -1
H89B H 1.183732 0.659319 0.502980 0.121 Uiso 0.5 1 calc R U P A -1
H89C H 1.049556 0.734680 0.498665 0.121 Uiso 0.5 1 calc R U P A -1
C90 C 0.054(2) -0.065(2) 0.0643(5) 0.090(4) Uani 0.2 1 d D . P B -2
H90A H 0.013937 -0.058878 0.089246 0.134 Uiso 0.2 1 calc R U P B -2
H90B H 0.059391 -0.149095 0.059101 0.134 Uiso 0.2 1 calc R U P B -2
H90C H 0.142476 -0.034453 0.062017 0.134 Uiso 0.2 1 calc R U P B -2
C91 C -0.026(2) 0.0059(16) 0.0380(4) 0.090(4) Uani 0.2 1 d D . P B -2
H91A H -0.032066 0.090212 0.043712 0.108 Uiso 0.2 1 calc R U P B -2
H91B H -0.115179 -0.024468 0.040795 0.108 Uiso 0.2 1 calc R U P B -2
C92 C 0.0316(17) -0.0003(19) -0.0009(4) 0.090(4) Uani 0.2 1 d D . P B -2
H92A H 0.037941 -0.084847 -0.006477 0.108 Uiso 0.2 1 calc R U P B -2
H92B H 0.121150 0.029570 -0.003541 0.108 Uiso 0.2 1 calc R U P B -2
C93 C -0.048(2) 0.0713(15) -0.0285(4) 0.090(4) Uani 0.2 1 d D . P B -2
H93A H -0.137218 0.041564 -0.025968 0.108 Uiso 0.2 1 calc R U P B -2
H93B H -0.053644 0.155977 -0.023120 0.108 Uiso 0.2 1 calc R U P B -2
C94 C 0.011(2) 0.063(2) -0.0665(4) 0.090(4) Uani 0.2 1 d D . P B -2
H94A H -0.043393 0.110767 -0.083287 0.134 Uiso 0.2 1 calc R U P B -2
H94B H 0.098873 0.094168 -0.069189 0.134 Uiso 0.2 1 calc R U P B -2
H94C H 0.015314 -0.020226 -0.072037 0.134 Uiso 0.2 1 calc R U P B -2
Si3A Si 0.64305(11) 0.71079(12) 0.10018(4) 0.0302(3) Uani 0.828(3) 1 d D . P C
1
C47A C 0.7944(4) 0.6468(5) 0.11939(14) 0.0656(8) Uani 0.828(3) 1 d D . P C 1
H47A H 0.780059 0.637841 0.146087 0.098 Uiso 0.828(3) 1 calc R U P C 1
H47B H 0.866297 0.700378 0.111781 0.098 Uiso 0.828(3) 1 calc R U P C 1
H47C H 0.816562 0.568531 0.110414 0.098 Uiso 0.828(3) 1 calc R U P C 1
C48A C 0.6133(5) 0.8631(4) 0.11501(14) 0.0656(8) Uani 0.828(3) 1 d D . P C 1
H48A H 0.532203 0.898058 0.106057 0.098 Uiso 0.828(3) 1 calc R U P C 1
H48B H 0.686260 0.912945 0.105090 0.098 Uiso 0.828(3) 1 calc R U P C 1
H48C H 0.605696 0.859019 0.141716 0.098 Uiso 0.828(3) 1 calc R U P C 1
C49A C 0.6627(5) 0.7182(5) 0.04967(12) 0.0656(8) Uani 0.828(3) 1 d D . P C 1
H49A H 0.683236 0.638015 0.041966 0.098 Uiso 0.828(3) 1 calc R U P C 1
H49B H 0.733869 0.770788 0.040269 0.098 Uiso 0.828(3) 1 calc R U P C 1
H49C H 0.581395 0.749823 0.040069 0.098 Uiso 0.828(3) 1 calc R U P C 1
Si3B Si 0.6530(5) 0.6794(6) 0.08978(16) 0.0302(3) Uani 0.172(3) 1 d D . P C 2
C47B C 0.7664(18) 0.5638(15) 0.0690(6) 0.0656(8) Uani 0.172(3) 1 d D . P C 2
H47D H 0.814733 0.520415 0.088004 0.098 Uiso 0.172(3) 1 calc R U P C 2
H47E H 0.827974 0.602931 0.050222 0.098 Uiso 0.172(3) 1 calc R U P C 2
H47F H 0.715769 0.507757 0.057981 0.098 Uiso 0.172(3) 1 calc R U P C 2
C48B C 0.755(2) 0.763(2) 0.1169(6) 0.0656(8) Uani 0.172(3) 1 d D . P C 2
H48D H 0.698631 0.814828 0.132131 0.098 Uiso 0.172(3) 1 calc R U P C 2
H48E H 0.815769 0.811867 0.100355 0.098 Uiso 0.172(3) 1 calc R U P C 2
H48F H 0.804805 0.706295 0.132569 0.098 Uiso 0.172(3) 1 calc R U P C 2
C49B C 0.598(2) 0.7817(16) 0.0507(5) 0.0656(8) Uani 0.172(3) 1 d D . P C 2
H49D H 0.562888 0.734486 0.033192 0.098 Uiso 0.172(3) 1 calc R U P C 2
H49E H 0.671608 0.826345 0.038669 0.098 Uiso 0.172(3) 1 calc R U P C 2
H49F H 0.529130 0.837699 0.059924 0.098 Uiso 0.172(3) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(3) . ?
C1 N1 1.389(3) . ?
C1 N2 1.428(3) . ?
C1 Zr1 2.558(2) . ?
C2 C3 1.406(3) . ?
C2 Zr1 2.207(2) . ?
C3 C4 1.223(4) . ?
C4 Si1 1.814(3) . ?
C5 Si1 1.868(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.871(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.859(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.494(3) . ?
C8 C13 1.529(4) . ?
C8 C9 1.538(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.535(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 Si2 1.867(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si2 1.873(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.860(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N1 1.464(3) . ?
C17 C22 1.518(4) . ?
C17 C18 1.534(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.409(4) . ?
C23 C31 1.411(4) . ?
C23 Zr1 2.543(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.419(4) . ?
C24 Zr1 2.545(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.421(4) . ?
C25 C30 1.445(4) . ?
C25 Zr1 2.576(2) . ?
C26 C27 1.358(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.424(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.432(4) . ?
C30 Zr1 2.550(2) . ?
C31 C32 1.505(4) . ?
C31 Zr1 2.551(3) . ?
C32 C33 1.528(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.503(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.414(4) . ?
C34 C42 1.423(4) . ?
C34 Zr1 2.496(2) . ?
C35 C36 1.400(4) . ?
C35 Zr1 2.530(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.423(4) . ?
C36 Zr1 2.582(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.415(4) . ?
C37 C42 1.443(3) . ?
C37 Zr1 2.611(2) . ?
C38 C39 1.363(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.416(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.423(4) . ?
C41 H41 0.9500 . ?
C42 Zr1 2.544(2) . ?
C43 C44 1.381(3) . ?
C43 N3 1.399(3) . ?
C43 N4 1.435(3) . ?
C43 Zr2 2.555(2) . ?
C44 C45 1.400(4) . ?
C44 Zr2 2.191(2) . ?
C45 C46 1.211(4) . ?
C46 Si3A 1.805(3) . ?
C46 Si3B 1.844(5) . ?
C50 N4 1.486(3) . ?
C50 C55 1.521(4) . ?
C50 C51 1.538(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.531(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.526(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.519(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.518(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 Si4 1.856(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Si4 1.867(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 Si4 1.875(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N3 1.466(3) . ?
C59 C64 1.521(4) . ?
C59 C60 1.530(4) . ?
C59 H59 1.0000 . ?
C60 C61 1.535(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.525(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.520(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.533(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.405(4) . ?
C65 C73 1.419(4) . ?
C65 Zr2 2.539(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.428(4) . ?
C66 Zr2 2.554(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.417(4) . ?
C67 C72 1.448(4) . ?
C67 Zr2 2.582(3) . ?
C68 C69 1.365(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.409(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.367(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.424(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.429(4) . ?
C72 Zr2 2.566(3) . ?
C73 C74 1.507(4) . ?
C73 Zr2 2.528(3) . ?
C74 C75 1.527(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.508(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.408(4) . ?
C76 C84 1.425(4) . ?
C76 Zr2 2.550(3) . ?
C77 C78 1.413(4) . ?
C77 Zr2 2.559(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.415(4) . ?
C78 Zr2 2.568(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.419(4) . ?
C79 C84 1.451(4) . ?
C79 Zr2 2.564(3) . ?
C80 C81 1.364(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.423(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.362(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.429(4) . ?
C83 H83 0.9500 . ?
C84 Zr2 2.528(3) . ?
N1 Zr1 2.116(2) . ?
N2 Si2 1.747(2) . ?
N3 Zr2 2.118(2) . ?
N4 Si4 1.747(2) . ?
C85 C86 1.509(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.498(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.483(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.487(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.489(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.509(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.515(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.482(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
Si3A C48A 1.853(4) . ?
Si3A C49A 1.853(4) . ?
Si3A C47A 1.863(5) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
Si3B C48B 1.868(8) . ?
Si3B C47B 1.875(8) . ?
Si3B C49B 1.876(8) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 114.7(2) . . ?
C2 C1 N2 125.3(2) . . ?
N1 C1 N2 119.8(2) . . ?
C2 C1 Zr1 59.53(13) . . ?
N1 C1 Zr1 55.77(12) . . ?
N2 C1 Zr1 167.79(17) . . ?
C1 C2 C3 122.6(2) . . ?
C1 C2 Zr1 87.72(15) . . ?
C3 C2 Zr1 143.52(18) . . ?
C4 C3 C2 179.5(3) . . ?
C3 C4 Si1 171.5(2) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C13 112.2(2) . . ?
N2 C8 C9 111.2(2) . . ?
C13 C8 C9 110.6(2) . . ?
N2 C8 H8 107.5 . . ?
C13 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C10 C9 C8 112.2(2) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 111.2(3) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 110.2(2) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.0(2) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 111.0(2) . . ?
C8 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C22 110.2(2) . . ?
N1 C17 C18 112.7(2) . . ?
C22 C17 C18 110.6(2) . . ?
N1 C17 H17 107.7 . . ?
C22 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C19 C18 C17 111.0(2) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.2(2) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.3(2) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.7(2) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C17 C22 C21 111.3(2) . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C31 110.2(2) . . ?
C24 C23 Zr1 74.02(14) . . ?
C31 C23 Zr1 74.24(15) . . ?
C24 C23 H23 124.9 . . ?
C31 C23 H23 124.9 . . ?
Zr1 C23 H23 118.5 . . ?
C23 C24 C25 107.6(2) . . ?
C23 C24 Zr1 73.82(14) . . ?
C25 C24 Zr1 75.11(14) . . ?
C23 C24 H24 126.2 . . ?
C25 C24 H24 126.2 . . ?
Zr1 C24 H24 117.0 . . ?
C24 C25 C26 132.9(3) . . ?
C24 C25 C30 107.6(2) . . ?
C26 C25 C30 119.5(3) . . ?
C24 C25 Zr1 72.72(14) . . ?
C26 C25 Zr1 120.71(17) . . ?
C30 C25 Zr1 72.66(14) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 121.3(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 119.1(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 133.4(3) . . ?
C29 C30 C25 118.8(3) . . ?
C31 C30 C25 107.8(2) . . ?
C29 C30 Zr1 117.09(18) . . ?
C31 C30 Zr1 73.71(15) . . ?
C25 C30 Zr1 74.59(14) . . ?
C23 C31 C30 106.8(2) . . ?
C23 C31 C32 126.0(3) . . ?
C30 C31 C32 127.1(3) . . ?
C23 C31 Zr1 73.60(15) . . ?
C30 C31 Zr1 73.68(14) . . ?
C32 C31 Zr1 116.33(18) . . ?
C31 C32 C33 109.8(2) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 110.0(2) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C42 107.0(2) . . ?
C35 C34 C33 125.7(3) . . ?
C42 C34 C33 127.3(3) . . ?
C35 C34 Zr1 74.98(15) . . ?
C42 C34 Zr1 75.49(14) . . ?
C33 C34 Zr1 117.37(17) . . ?
C36 C35 C34 109.9(2) . . ?
C36 C35 Zr1 76.21(14) . . ?
C34 C35 Zr1 72.34(14) . . ?
C36 C35 H35 125.0 . . ?
C34 C35 H35 125.0 . . ?
Zr1 C35 H35 118.2 . . ?
C35 C36 C37 107.8(2) . . ?
C35 C36 Zr1 72.04(14) . . ?
C37 C36 Zr1 75.21(14) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 H36 126.1 . . ?
Zr1 C36 H36 118.6 . . ?
C38 C37 C36 133.3(3) . . ?
C38 C37 C42 119.4(2) . . ?
C36 C37 C42 107.3(2) . . ?
C38 C37 Zr1 121.75(17) . . ?
C36 C37 Zr1 72.99(14) . . ?
C42 C37 Zr1 71.22(14) . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 121.9(3) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C34 132.5(2) . . ?
C41 C42 C37 119.6(2) . . ?
C34 C42 C37 107.9(2) . . ?
C41 C42 Zr1 116.34(17) . . ?
C34 C42 Zr1 71.72(14) . . ?
C37 C42 Zr1 76.31(14) . . ?
C44 C43 N3 114.1(2) . . ?
C44 C43 N4 125.8(2) . . ?
N3 C43 N4 119.9(2) . . ?
C44 C43 Zr2 59.00(13) . . ?
N3 C43 Zr2 55.99(11) . . ?
N4 C43 Zr2 165.43(18) . . ?
C43 C44 C45 125.7(2) . . ?
C43 C44 Zr2 88.30(16) . . ?
C45 C44 Zr2 140.01(19) . . ?
C46 C45 C44 176.6(3) . . ?
C45 C46 Si3A 174.9(3) . . ?
C45 C46 Si3B 163.7(3) . . ?
N4 C50 C55 113.2(2) . . ?
N4 C50 C51 111.2(2) . . ?
C55 C50 C51 110.2(2) . . ?
N4 C50 H50 107.3 . . ?
C55 C50 H50 107.3 . . ?
C51 C50 H50 107.3 . . ?
C52 C51 C50 111.9(2) . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 111.4(3) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 110.6(3) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 111.9(3) . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C50 111.5(2) . . ?
C54 C55 H55A 109.3 . . ?
C50 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C50 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C59 C64 111.2(2) . . ?
N3 C59 C60 112.0(2) . . ?
C64 C59 C60 110.3(2) . . ?
N3 C59 H59 107.7 . . ?
C64 C59 H59 107.7 . . ?
C60 C59 H59 107.7 . . ?
C59 C60 C61 110.1(2) . . ?
C59 C60 H60A 109.6 . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
C61 C60 H60B 109.6 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C60 111.3(2) . . ?
C62 C61 H61A 109.4 . . ?
C60 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 C61 111.6(2) . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 C64 111.9(3) . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C59 C64 C63 110.5(2) . . ?
C59 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C66 C65 C73 110.3(2) . . ?
C66 C65 Zr2 74.54(14) . . ?
C73 C65 Zr2 73.31(15) . . ?
C66 C65 H65 124.9 . . ?
C73 C65 H65 124.9 . . ?
Zr2 C65 H65 119.0 . . ?
C65 C66 C67 107.7(2) . . ?
C65 C66 Zr2 73.43(15) . . ?
C67 C66 Zr2 74.93(14) . . ?
C65 C66 H66 126.2 . . ?
C67 C66 H66 126.2 . . ?
Zr2 C66 H66 117.5 . . ?
C68 C67 C66 133.2(3) . . ?
C68 C67 C72 119.7(3) . . ?
C66 C67 C72 107.1(2) . . ?
C68 C67 Zr2 119.02(17) . . ?
C66 C67 Zr2 72.78(15) . . ?
C72 C67 Zr2 73.09(15) . . ?
C69 C68 C67 118.9(3) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C70 121.7(3) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C71 C70 C69 121.6(3) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C70 C71 C72 118.9(3) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C71 C72 C73 132.5(3) . . ?
C71 C72 C67 119.2(3) . . ?
C73 C72 C67 108.3(2) . . ?
C71 C72 Zr2 117.73(18) . . ?
C73 C72 Zr2 72.26(15) . . ?
C67 C72 Zr2 74.25(14) . . ?
C65 C73 C72 106.5(2) . . ?
C65 C73 C74 127.0(3) . . ?
C72 C73 C74 126.5(3) . . ?
C65 C73 Zr2 74.16(15) . . ?
C72 C73 Zr2 75.17(15) . . ?
C74 C73 Zr2 116.71(18) . . ?
C73 C74 C75 110.1(2) . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C75 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C76 C75 C74 110.6(2) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C77 C76 C84 107.0(2) . . ?
C77 C76 C75 126.3(3) . . ?
C84 C76 C75 126.7(3) . . ?
C77 C76 Zr2 74.38(15) . . ?
C84 C76 Zr2 72.89(14) . . ?
C75 C76 Zr2 116.93(18) . . ?
C76 C77 C78 110.0(3) . . ?
C76 C77 Zr2 73.61(15) . . ?
C78 C77 Zr2 74.34(15) . . ?
C76 C77 H77 125.0 . . ?
C78 C77 H77 125.0 . . ?
Zr2 C77 H77 118.8 . . ?
C77 C78 C79 107.8(2) . . ?
C77 C78 Zr2 73.66(15) . . ?
C79 C78 Zr2 73.86(15) . . ?
C77 C78 H78 126.1 . . ?
C79 C78 H78 126.1 . . ?
Zr2 C78 H78 118.3 . . ?
C78 C79 C80 133.4(3) . . ?
C78 C79 C84 107.3(2) . . ?
C80 C79 C84 119.3(3) . . ?
C78 C79 Zr2 74.15(15) . . ?
C80 C79 Zr2 120.51(18) . . ?
C84 C79 Zr2 72.09(14) . . ?
C81 C80 C79 119.6(3) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C82 121.2(3) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C83 C82 C81 121.5(3) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 119.3(3) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C76 C84 C83 133.0(3) . . ?
C76 C84 C79 108.0(2) . . ?
C83 C84 C79 119.0(3) . . ?
C76 C84 Zr2 74.53(15) . . ?
C83 C84 Zr2 114.46(18) . . ?
C79 C84 Zr2 74.81(14) . . ?
C1 N1 C17 121.0(2) . . ?
C1 N1 Zr1 91.36(14) . . ?
C17 N1 Zr1 146.88(16) . . ?
C1 N2 C8 113.5(2) . . ?
C1 N2 Si2 121.45(17) . . ?
C8 N2 Si2 124.34(16) . . ?
C43 N3 C59 120.1(2) . . ?
C43 N3 Zr2 90.81(14) . . ?
C59 N3 Zr2 148.65(16) . . ?
C43 N4 C50 113.53(19) . . ?
C43 N4 Si4 121.58(17) . . ?
C50 N4 Si4 124.18(16) . . ?
C4 Si1 C7 110.62(14) . . ?
C4 Si1 C5 110.21(14) . . ?
C7 Si1 C5 109.65(15) . . ?
C4 Si1 C6 110.28(13) . . ?
C7 Si1 C6 108.36(14) . . ?
C5 Si1 C6 107.65(14) . . ?
N2 Si2 C16 109.28(11) . . ?
N2 Si2 C14 113.88(12) . . ?
C16 Si2 C14 107.35(14) . . ?
N2 Si2 C15 111.54(13) . . ?
C16 Si2 C15 108.11(14) . . ?
C14 Si2 C15 106.43(13) . . ?
N4 Si4 C56 109.08(12) . . ?
N4 Si4 C57 113.59(13) . . ?
C56 Si4 C57 107.35(16) . . ?
N4 Si4 C58 111.28(14) . . ?
C56 Si4 C58 107.73(17) . . ?
C57 Si4 C58 107.59(16) . . ?
N1 Zr1 C2 65.38(8) . . ?
N1 Zr1 C34 137.87(8) . . ?
C2 Zr1 C34 129.09(9) . . ?
N1 Zr1 C35 109.41(8) . . ?
C2 Zr1 C35 144.14(9) . . ?
C34 Zr1 C35 32.67(9) . . ?
N1 Zr1 C23 140.44(9) . . ?
C2 Zr1 C23 95.88(9) . . ?
C34 Zr1 C23 81.35(9) . . ?
C35 Zr1 C23 105.49(9) . . ?
N1 Zr1 C42 122.47(8) . . ?
C2 Zr1 C42 97.67(9) . . ?
C34 Zr1 C42 32.79(8) . . ?
C35 Zr1 C42 53.43(9) . . ?
C23 Zr1 C42 93.23(8) . . ?
N1 Zr1 C24 108.34(8) . . ?
C2 Zr1 C24 76.76(9) . . ?
C34 Zr1 C24 113.48(9) . . ?
C35 Zr1 C24 133.91(9) . . ?
C23 Zr1 C24 32.16(9) . . ?
C42 Zr1 C24 120.96(8) . . ?
N1 Zr1 C30 108.95(8) . . ?
C2 Zr1 C30 126.71(9) . . ?
C34 Zr1 C30 91.93(9) . . ?
C35 Zr1 C30 89.03(9) . . ?
C23 Zr1 C30 53.26(9) . . ?
C42 Zr1 C30 122.96(8) . . ?
C24 Zr1 C30 53.96(9) . . ?
N1 Zr1 C31 141.51(9) . . ?
C2 Zr1 C31 127.50(9) . . ?
C34 Zr1 C31 67.48(9) . . ?
C35 Zr1 C31 79.97(9) . . ?
C23 Zr1 C31 32.16(9) . . ?
C42 Zr1 C31 93.58(8) . . ?
C24 Zr1 C31 53.97(9) . . ?
C30 Zr1 C31 32.62(9) . . ?
N1 Zr1 C1 32.88(8) . . ?
C2 Zr1 C1 32.75(8) . . ?
C34 Zr1 C1 147.55(8) . . ?
C35 Zr1 C1 135.17(8) . . ?
C23 Zr1 C1 119.11(8) . . ?
C42 Zr1 C1 116.18(8) . . ?
C24 Zr1 C1 90.28(8) . . ?
C30 Zr1 C1 120.38(8) . . ?
C31 Zr1 C1 142.85(8) . . ?
N1 Zr1 C25 92.25(8) . . ?
C2 Zr1 C25 94.35(9) . . ?
C34 Zr1 C25 121.07(8) . . ?
C35 Zr1 C25 121.51(9) . . ?
C23 Zr1 C25 52.95(9) . . ?
C42 Zr1 C25 145.16(8) . . ?
C24 Zr1 C25 32.17(8) . . ?
C30 Zr1 C25 32.75(8) . . ?
C31 Zr1 C25 53.94(8) . . ?
C1 Zr1 C25 90.92(8) . . ?
N1 Zr1 C36 83.95(8) . . ?
C2 Zr1 C36 116.07(9) . . ?
C34 Zr1 C36 53.92(8) . . ?
C35 Zr1 C36 31.76(8) . . ?
C23 Zr1 C36 134.81(9) . . ?
C42 Zr1 C36 53.51(8) . . ?
C24 Zr1 C36 165.62(9) . . ?
C30 Zr1 C36 115.70(9) . . ?
C31 Zr1 C36 111.73(9) . . ?
C1 Zr1 C36 104.06(8) . . ?
C25 Zr1 C36 143.82(9) . . ?
N3 Zr2 C44 65.52(9) . . ?
N3 Zr2 C84 112.67(9) . . ?
C44 Zr2 C84 128.92(9) . . ?
N3 Zr2 C73 139.69(8) . . ?
C44 Zr2 C73 124.23(9) . . ?
C84 Zr2 C73 90.94(9) . . ?
N3 Zr2 C65 113.02(8) . . ?
C44 Zr2 C65 142.13(9) . . ?
C84 Zr2 C65 87.78(9) . . ?
C73 Zr2 C65 32.53(9) . . ?
N3 Zr2 C76 144.67(9) . . ?
C44 Zr2 C76 124.53(9) . . ?
C84 Zr2 C76 32.58(9) . . ?
C73 Zr2 C76 67.40(9) . . ?
C65 Zr2 C76 79.94(9) . . ?
N3 Zr2 C66 85.74(8) . . ?
C44 Zr2 C66 116.16(9) . . ?
C84 Zr2 C66 114.47(9) . . ?
C73 Zr2 C66 54.26(8) . . ?
C65 Zr2 C66 32.03(8) . . ?
C76 Zr2 C66 111.97(9) . . ?
N3 Zr2 C43 33.20(8) . . ?
C44 Zr2 C43 32.70(9) . . ?
C84 Zr2 C43 123.53(8) . . ?
C73 Zr2 C43 145.46(9) . . ?
C65 Zr2 C43 137.88(8) . . ?
C76 Zr2 C43 141.75(8) . . ?
C66 Zr2 C43 105.97(8) . . ?
N3 Zr2 C77 138.04(9) . . ?
C44 Zr2 C77 92.58(9) . . ?
C84 Zr2 C77 53.17(9) . . ?
C73 Zr2 C77 82.26(9) . . ?
C65 Zr2 C77 106.03(9) . . ?
C76 Zr2 C77 32.01(9) . . ?
C66 Zr2 C77 135.95(9) . . ?
C43 Zr2 C77 115.20(8) . . ?
N3 Zr2 C79 92.86(8) . . ?
C44 Zr2 C79 97.14(9) . . ?
C84 Zr2 C79 33.10(8) . . ?
C73 Zr2 C79 120.93(9) . . ?
C65 Zr2 C79 120.47(9) . . ?
C76 Zr2 C79 54.12(9) . . ?
C66 Zr2 C79 142.19(9) . . ?
C43 Zr2 C79 92.23(8) . . ?
C77 Zr2 C79 52.96(9) . . ?
N3 Zr2 C72 121.11(9) . . ?
C44 Zr2 C72 93.64(9) . . ?
C84 Zr2 C72 121.96(9) . . ?
C73 Zr2 C72 32.58(9) . . ?
C65 Zr2 C72 53.11(9) . . ?
C76 Zr2 C72 93.30(9) . . ?
C66 Zr2 C72 53.74(8) . . ?
C43 Zr2 C72 113.40(9) . . ?
C77 Zr2 C72 94.26(9) . . ?
C79 Zr2 C72 145.74(9) . . ?
N3 Zr2 C78 106.11(8) . . ?
C44 Zr2 C78 76.84(9) . . ?
C84 Zr2 C78 53.84(9) . . ?
C73 Zr2 C78 114.18(9) . . ?
C65 Zr2 C78 133.63(9) . . ?
C76 Zr2 C78 53.69(9) . . ?
C66 Zr2 C78 165.65(8) . . ?
C43 Zr2 C78 88.27(8) . . ?
C77 Zr2 C78 32.00(9) . . ?
C79 Zr2 C78 32.00(9) . . ?
C72 Zr2 C78 122.47(9) . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C85 112.7(9) . . ?
C87 C86 H86A 109.1 . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C88 C87 C86 113.2(8) . . ?
C88 C87 H87A 108.9 . . ?
C86 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
C86 C87 H87B 108.9 . . ?
H87A C87 H87B 107.8 . . ?
C87 C88 C89 109.8(10) . . ?
C87 C88 H88A 109.7 . . ?
C89 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
C89 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C90 C91 C92 112.0(10) . . ?
C90 C91 H91A 109.2 . . ?
C92 C91 H91A 109.2 . . ?
C90 C91 H91B 109.2 . . ?
C92 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C91 C92 C93 113.4(9) . . ?
C91 C92 H92A 108.9 . . ?
C93 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C93 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
C94 C93 C92 112.2(10) . . ?
C94 C93 H93A 109.2 . . ?
C92 C93 H93A 109.2 . . ?
C94 C93 H93B 109.2 . . ?
C92 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C46 Si3A C48A 110.9(2) . . ?
C46 Si3A C49A 110.10(19) . . ?
C48A Si3A C49A 109.8(2) . . ?
C46 Si3A C47A 107.83(19) . . ?
C48A Si3A C47A 107.6(2) . . ?
C49A Si3A C47A 110.6(3) . . ?
Si3A C47A H47A 109.5 . . ?
Si3A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
Si3A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
Si3A C48A H48A 109.5 . . ?
Si3A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
Si3A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
Si3A C49A H49A 109.5 . . ?
Si3A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
Si3A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46 Si3B C48B 111.9(8) . . ?
C46 Si3B C47B 113.4(8) . . ?
C48B Si3B C47B 105.5(11) . . ?
C46 Si3B C49B 110.2(8) . . ?
C48B Si3B C49B 109.4(11) . . ?
C47B Si3B C49B 106.3(6) . . ?
Si3B C47B H47D 109.5 . . ?
Si3B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
Si3B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
Si3B C48B H48D 109.5 . . ?
Si3B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
Si3B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
Si3B C49B H49D 109.5 . . ?
Si3B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
Si3B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 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
N1 C1 C2 C3 166.9(2) . . . . ?
N2 C1 C2 C3 -8.2(4) . . . . ?
Zr1 C1 C2 C3 158.4(3) . . . . ?
N1 C1 C2 Zr1 8.5(2) . . . . ?
N2 C1 C2 Zr1 -166.6(2) . . . . ?
N2 C8 C9 C10 -178.6(2) . . . . ?
C13 C8 C9 C10 -53.2(3) . . . . ?
C8 C9 C10 C11 54.5(3) . . . . ?
C9 C10 C11 C12 -56.7(3) . . . . ?
C10 C11 C12 C13 58.6(3) . . . . ?
N2 C8 C13 C12 179.4(2) . . . . ?
C9 C8 C13 C12 54.5(3) . . . . ?
C11 C12 C13 C8 -58.0(3) . . . . ?
N1 C17 C18 C19 179.5(2) . . . . ?
C22 C17 C18 C19 -56.5(3) . . . . ?
C17 C18 C19 C20 56.5(3) . . . . ?
C18 C19 C20 C21 -55.3(4) . . . . ?
C19 C20 C21 C22 54.5(4) . . . . ?
N1 C17 C22 C21 -179.0(2) . . . . ?
C18 C17 C22 C21 55.6(3) . . . . ?
C20 C21 C22 C17 -54.9(3) . . . . ?
C31 C23 C24 C25 -2.1(3) . . . . ?
Zr1 C23 C24 C25 -68.12(17) . . . . ?
C31 C23 C24 Zr1 66.03(19) . . . . ?
C23 C24 C25 C26 -176.6(3) . . . . ?
Zr1 C24 C25 C26 116.2(3) . . . . ?
C23 C24 C25 C30 2.5(3) . . . . ?
Zr1 C24 C25 C30 -64.77(17) . . . . ?
C23 C24 C25 Zr1 67.25(17) . . . . ?
C24 C25 C26 C27 179.9(3) . . . . ?
C30 C25 C26 C27 0.9(4) . . . . ?
Zr1 C25 C26 C27 -85.5(3) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
C26 C27 C28 C29 -1.8(5) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C31 -177.6(3) . . . . ?
C28 C29 C30 C25 3.0(4) . . . . ?
C28 C29 C30 Zr1 89.6(3) . . . . ?
C24 C25 C30 C29 177.6(2) . . . . ?
C26 C25 C30 C29 -3.2(4) . . . . ?
Zr1 C25 C30 C29 112.8(2) . . . . ?
C24 C25 C30 C31 -2.0(3) . . . . ?
C26 C25 C30 C31 177.2(2) . . . . ?
Zr1 C25 C30 C31 -66.80(17) . . . . ?
C24 C25 C30 Zr1 64.82(17) . . . . ?
C26 C25 C30 Zr1 -116.0(2) . . . . ?
C24 C23 C31 C30 0.8(3) . . . . ?
Zr1 C23 C31 C30 66.73(17) . . . . ?
C24 C23 C31 C32 -176.8(2) . . . . ?
Zr1 C23 C31 C32 -111.0(3) . . . . ?
C24 C23 C31 Zr1 -65.89(18) . . . . ?
C29 C30 C31 C23 -178.8(3) . . . . ?
C25 C30 C31 C23 0.7(3) . . . . ?
Zr1 C30 C31 C23 -66.68(18) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C25 C30 C31 C32 178.4(2) . . . . ?
Zr1 C30 C31 C32 111.0(3) . . . . ?
C29 C30 C31 Zr1 -112.1(3) . . . . ?
C25 C30 C31 Zr1 67.40(17) . . . . ?
C23 C31 C32 C33 52.0(4) . . . . ?
C30 C31 C32 C33 -125.3(3) . . . . ?
Zr1 C31 C32 C33 -36.3(3) . . . . ?
C31 C32 C33 C34 48.5(4) . . . . ?
C32 C33 C34 C35 50.6(4) . . . . ?
C32 C33 C34 C42 -132.3(3) . . . . ?
C32 C33 C34 Zr1 -40.1(3) . . . . ?
C42 C34 C35 C36 1.7(3) . . . . ?
C33 C34 C35 C36 179.3(2) . . . . ?
Zr1 C34 C35 C36 -67.57(18) . . . . ?
C42 C34 C35 Zr1 69.30(17) . . . . ?
C33 C34 C35 Zr1 -113.2(3) . . . . ?
C34 C35 C36 C37 -2.2(3) . . . . ?
Zr1 C35 C36 C37 -67.29(17) . . . . ?
C34 C35 C36 Zr1 65.09(18) . . . . ?
C35 C36 C37 C38 -176.9(3) . . . . ?
Zr1 C36 C37 C38 117.9(3) . . . . ?
C35 C36 C37 C42 1.8(3) . . . . ?
Zr1 C36 C37 C42 -63.39(17) . . . . ?
C35 C36 C37 Zr1 65.18(18) . . . . ?
C36 C37 C38 C39 179.2(3) . . . . ?
C42 C37 C38 C39 0.6(4) . . . . ?
Zr1 C37 C38 C39 -84.5(3) . . . . ?
C37 C38 C39 C40 2.1(4) . . . . ?
C38 C39 C40 C41 -1.7(5) . . . . ?
C39 C40 C41 C42 -1.5(4) . . . . ?
C40 C41 C42 C34 -178.4(3) . . . . ?
C40 C41 C42 C37 4.2(4) . . . . ?
C40 C41 C42 Zr1 92.9(3) . . . . ?
C35 C34 C42 C41 -178.3(3) . . . . ?
C33 C34 C42 C41 4.2(5) . . . . ?
Zr1 C34 C42 C41 -109.3(3) . . . . ?
C35 C34 C42 C37 -0.6(3) . . . . ?
C33 C34 C42 C37 -178.1(2) . . . . ?
Zr1 C34 C42 C37 68.37(17) . . . . ?
C35 C34 C42 Zr1 -68.95(17) . . . . ?
C33 C34 C42 Zr1 113.6(3) . . . . ?
C38 C37 C42 C41 -3.8(4) . . . . ?
C36 C37 C42 C41 177.3(2) . . . . ?
Zr1 C37 C42 C41 112.8(2) . . . . ?
C38 C37 C42 C34 178.2(2) . . . . ?
C36 C37 C42 C34 -0.7(3) . . . . ?
Zr1 C37 C42 C34 -65.30(17) . . . . ?
C38 C37 C42 Zr1 -116.5(2) . . . . ?
C36 C37 C42 Zr1 64.56(17) . . . . ?
N3 C43 C44 C45 167.9(2) . . . . ?
N4 C43 C44 C45 -6.1(4) . . . . ?
Zr2 C43 C44 C45 157.4(3) . . . . ?
N3 C43 C44 Zr2 10.5(2) . . . . ?
N4 C43 C44 Zr2 -163.5(2) . . . . ?
N4 C50 C51 C52 179.0(2) . . . . ?
C55 C50 C51 C52 -54.6(3) . . . . ?
C50 C51 C52 C53 54.7(3) . . . . ?
C51 C52 C53 C54 -54.6(4) . . . . ?
C52 C53 C54 C55 55.9(4) . . . . ?
C53 C54 C55 C50 -57.0(4) . . . . ?
N4 C50 C55 C54 -179.4(2) . . . . ?
C51 C50 C55 C54 55.4(3) . . . . ?
N3 C59 C60 C61 176.7(2) . . . . ?
C64 C59 C60 C61 -58.9(3) . . . . ?
C59 C60 C61 C62 56.7(3) . . . . ?
C60 C61 C62 C63 -53.9(4) . . . . ?
C61 C62 C63 C64 53.3(3) . . . . ?
N3 C59 C64 C63 -176.9(2) . . . . ?
C60 C59 C64 C63 58.2(3) . . . . ?
C62 C63 C64 C59 -55.5(3) . . . . ?
C73 C65 C66 C67 -2.5(3) . . . . ?
Zr2 C65 C66 C67 -67.68(17) . . . . ?
C73 C65 C66 Zr2 65.18(19) . . . . ?
C65 C66 C67 C68 -179.4(3) . . . . ?
Zr2 C66 C67 C68 113.9(3) . . . . ?
C65 C66 C67 C72 1.2(3) . . . . ?
Zr2 C66 C67 C72 -65.52(17) . . . . ?
C65 C66 C67 Zr2 66.67(18) . . . . ?
C66 C67 C68 C69 179.5(3) . . . . ?
C72 C67 C68 C69 -1.1(4) . . . . ?
Zr2 C67 C68 C69 -87.3(3) . . . . ?
C67 C68 C69 C70 1.9(4) . . . . ?
C68 C69 C70 C71 -0.6(5) . . . . ?
C69 C70 C71 C72 -1.5(4) . . . . ?
C70 C71 C72 C73 179.7(3) . . . . ?
C70 C71 C72 C67 2.2(4) . . . . ?
C70 C71 C72 Zr2 88.8(3) . . . . ?
C68 C67 C72 C71 -0.9(4) . . . . ?
C66 C67 C72 C71 178.7(2) . . . . ?
Zr2 C67 C72 C71 113.3(2) . . . . ?
C68 C67 C72 C73 -179.0(2) . . . . ?
C66 C67 C72 C73 0.6(3) . . . . ?
Zr2 C67 C72 C73 -64.74(18) . . . . ?
C68 C67 C72 Zr2 -114.2(2) . . . . ?
C66 C67 C72 Zr2 65.31(17) . . . . ?
C66 C65 C73 C72 2.8(3) . . . . ?
Zr2 C65 C73 C72 68.80(18) . . . . ?
C66 C65 C73 C74 -177.8(3) . . . . ?
Zr2 C65 C73 C74 -111.8(3) . . . . ?
C66 C65 C73 Zr2 -65.96(19) . . . . ?
C71 C72 C73 C65 -179.8(3) . . . . ?
C67 C72 C73 C65 -2.1(3) . . . . ?
Zr2 C72 C73 C65 -68.10(18) . . . . ?
C71 C72 C73 C74 0.8(5) . . . . ?
C67 C72 C73 C74 178.5(3) . . . . ?
Zr2 C72 C73 C74 112.5(3) . . . . ?
C71 C72 C73 Zr2 -111.7(3) . . . . ?
C67 C72 C73 Zr2 66.05(18) . . . . ?
C65 C73 C74 C75 49.6(4) . . . . ?
C72 C73 C74 C75 -131.1(3) . . . . ?
Zr2 C73 C74 C75 -40.2(3) . . . . ?
C73 C74 C75 C76 47.5(3) . . . . ?
C74 C75 C76 C77 55.5(4) . . . . ?
C74 C75 C76 C84 -122.5(3) . . . . ?
C74 C75 C76 Zr2 -34.4(3) . . . . ?
C84 C76 C77 C78 0.1(3) . . . . ?
C75 C76 C77 C78 -178.2(3) . . . . ?
Zr2 C76 C77 C78 -66.03(19) . . . . ?
C84 C76 C77 Zr2 66.12(18) . . . . ?
C75 C76 C77 Zr2 -112.2(3) . . . . ?
C76 C77 C78 C79 -1.0(3) . . . . ?
Zr2 C77 C78 C79 -66.53(18) . . . . ?
C76 C77 C78 Zr2 65.57(19) . . . . ?
C77 C78 C79 C80 -176.4(3) . . . . ?
Zr2 C78 C79 C80 117.2(3) . . . . ?
C77 C78 C79 C84 1.4(3) . . . . ?
Zr2 C78 C79 C84 -64.97(17) . . . . ?
C77 C78 C79 Zr2 66.40(19) . . . . ?
C78 C79 C80 C81 -179.0(3) . . . . ?
C84 C79 C80 C81 3.4(4) . . . . ?
Zr2 C79 C80 C81 -82.0(3) . . . . ?
C79 C80 C81 C82 1.3(4) . . . . ?
C80 C81 C82 C83 -4.1(4) . . . . ?
C81 C82 C83 C84 1.7(4) . . . . ?
C77 C76 C84 C83 -176.4(3) . . . . ?
C75 C76 C84 C83 2.0(5) . . . . ?
Zr2 C76 C84 C83 -109.2(3) . . . . ?
C77 C76 C84 C79 0.8(3) . . . . ?
C75 C76 C84 C79 179.1(3) . . . . ?
Zr2 C76 C84 C79 67.93(17) . . . . ?
C77 C76 C84 Zr2 -67.13(18) . . . . ?
C75 C76 C84 Zr2 111.2(3) . . . . ?
C82 C83 C84 C76 179.9(3) . . . . ?
C82 C83 C84 C79 3.0(4) . . . . ?
C82 C83 C84 Zr2 88.6(3) . . . . ?
C78 C79 C84 C76 -1.4(3) . . . . ?
C80 C79 C84 C76 176.8(2) . . . . ?
Zr2 C79 C84 C76 -67.74(18) . . . . ?
C78 C79 C84 C83 176.2(2) . . . . ?
C80 C79 C84 C83 -5.6(4) . . . . ?
Zr2 C79 C84 C83 109.9(2) . . . . ?
C78 C79 C84 Zr2 66.35(18) . . . . ?
C80 C79 C84 Zr2 -115.5(2) . . . . ?
C2 C1 N1 C17 163.9(2) . . . . ?
N2 C1 N1 C17 -20.7(3) . . . . ?
Zr1 C1 N1 C17 172.8(2) . . . . ?
C2 C1 N1 Zr1 -8.9(2) . . . . ?
N2 C1 N1 Zr1 166.55(19) . . . . ?
C22 C17 N1 C1 159.7(2) . . . . ?
C18 C17 N1 C1 -76.2(3) . . . . ?
C22 C17 N1 Zr1 -33.6(4) . . . . ?
C18 C17 N1 Zr1 90.5(3) . . . . ?
C2 C1 N2 C8 104.7(3) . . . . ?
N1 C1 N2 C8 -70.2(3) . . . . ?
Zr1 C1 N2 C8 -4.8(9) . . . . ?
C2 C1 N2 Si2 -66.0(3) . . . . ?
N1 C1 N2 Si2 119.1(2) . . . . ?
Zr1 C1 N2 Si2 -175.5(7) . . . . ?
C13 C8 N2 C1 151.6(2) . . . . ?
C9 C8 N2 C1 -83.8(3) . . . . ?
C13 C8 N2 Si2 -38.1(3) . . . . ?
C9 C8 N2 Si2 86.5(2) . . . . ?
C44 C43 N3 C59 163.8(2) . . . . ?
N4 C43 N3 C59 -21.8(3) . . . . ?
Zr2 C43 N3 C59 174.7(2) . . . . ?
C44 C43 N3 Zr2 -10.9(2) . . . . ?
N4 C43 N3 Zr2 163.52(19) . . . . ?
C64 C59 N3 C43 158.9(2) . . . . ?
C60 C59 N3 C43 -77.2(3) . . . . ?
C64 C59 N3 Zr2 -31.4(4) . . . . ?
C60 C59 N3 Zr2 92.4(4) . . . . ?
C44 C43 N4 C50 103.9(3) . . . . ?
N3 C43 N4 C50 -69.8(3) . . . . ?
Zr2 C43 N4 C50 -0.6(8) . . . . ?
C44 C43 N4 Si4 -66.9(3) . . . . ?
N3 C43 N4 Si4 119.4(2) . . . . ?
Zr2 C43 N4 Si4 -171.4(6) . . . . ?
C55 C50 N4 C43 148.6(2) . . . . ?
C51 C50 N4 C43 -86.7(3) . . . . ?
C55 C50 N4 Si4 -40.9(3) . . . . ?
C51 C50 N4 Si4 83.8(2) . . . . ?
C1 N2 Si2 C16 2.0(2) . . . . ?
C8 N2 Si2 C16 -167.62(19) . . . . ?
C1 N2 Si2 C14 122.0(2) . . . . ?
C8 N2 Si2 C14 -47.6(2) . . . . ?
C1 N2 Si2 C15 -117.5(2) . . . . ?
C8 N2 Si2 C15 72.9(2) . . . . ?
C43 N4 Si4 C56 1.6(2) . . . . ?
C50 N4 Si4 C56 -168.2(2) . . . . ?
C43 N4 Si4 C57 121.3(2) . . . . ?
C50 N4 Si4 C57 -48.5(2) . . . . ?
C43 N4 Si4 C58 -117.1(2) . . . . ?
C50 N4 Si4 C58 73.1(2) . . . . ?
C85 C86 C87 C88 171.9(9) . . . . ?
C86 C87 C88 C89 -178.1(9) . . . . ?
C90 C91 C92 C93 -179.9(2) . . . . ?
C91 C92 C93 C94 -179.8(3) . . . . ?
C45 C46 Si3B C48B -133.2(14) . . . . ?
C45 C46 Si3B C47B -14.1(15) . . . . ?
C45 C46 Si3B C49B 104.9(14) . . . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -0.763
_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_AX2286
_database_code_depnum_ccdc_archive 'CCDC 2244175'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 N2 Si2 Ti'
_chemical_formula_weight         620.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.5145(12)
_cell_length_b                   13.1709(15)
_cell_length_c                   14.5298(17)
_cell_angle_alpha                76.234(3)
_cell_angle_beta                 79.028(3)
_cell_angle_gamma                67.686(3)
_cell_volume                     1796.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.80

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            73937
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         28.835
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9391
_reflns_number_gt                8219
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+0.6200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9391
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25507(11) 0.32976(9) 0.24312(7) 0.01635(19) Uani 1 1 d . . . . .
C2 C 0.39243(11) 0.28660(9) 0.25749(7) 0.0176(2) Uani 1 1 d . . . . .
C3 C 0.49328(12) 0.19047(9) 0.23059(8) 0.0202(2) Uani 1 1 d . . . . .
C4 C 0.58672(13) 0.10510(10) 0.21418(9) 0.0274(2) Uani 1 1 d . . . . .
C5 C 0.03916(11) 0.47782(10) 0.28620(9) 0.0222(2) Uani 1 1 d . . . . .
H5 H -0.001103 0.471705 0.231569 0.027 Uiso 1 1 calc R U . . .
C6 C -0.01393(13) 0.60070(11) 0.29397(11) 0.0318(3) Uani 1 1 d . . . . .
H6A H 0.028333 0.609991 0.344522 0.048 Uiso 1 1 calc R U . . .
H6B H -0.114716 0.626830 0.309208 0.048 Uiso 1 1 calc R U . . .
H6C H 0.010422 0.644342 0.233163 0.048 Uiso 1 1 calc R U . . .
C7 C -0.01040(13) 0.40885(12) 0.37609(10) 0.0304(3) Uani 1 1 d . . . . .
H7A H 0.021612 0.330788 0.368417 0.046 Uiso 1 1 calc R U . . .
H7B H -0.111700 0.438055 0.386355 0.046 Uiso 1 1 calc R U . . .
H7C H 0.027126 0.413525 0.431109 0.046 Uiso 1 1 calc R U . . .
C8 C 0.15886(14) 0.34437(11) 0.09985(9) 0.0293(3) Uani 1 1 d . . . . .
H8 H 0.153369 0.422458 0.097290 0.035 Uiso 1 1 calc R U . . .
C9 C 0.02113(18) 0.35222(14) 0.07335(13) 0.0456(4) Uani 1 1 d . . . . .
H9A H 0.023590 0.277272 0.072658 0.068 Uiso 1 1 calc R U . . .
H9B H 0.005571 0.398590 0.010018 0.068 Uiso 1 1 calc R U . . .
H9C H -0.054074 0.385828 0.120361 0.068 Uiso 1 1 calc R U . . .
C10 C 0.27749(19) 0.29576(15) 0.02523(11) 0.0461(4) Uani 1 1 d . . . . .
H10A H 0.366042 0.272599 0.050832 0.069 Uiso 1 1 calc R U . . .
H10B H 0.275074 0.352587 -0.032552 0.069 Uiso 1 1 calc R U . . .
H10C H 0.267192 0.231023 0.009724 0.069 Uiso 1 1 calc R U . . .
C11 C -0.0166(2) 0.16491(17) 0.26570(17) 0.0604(5) Uani 1 1 d . . . . .
H11A H -0.072601 0.232846 0.291288 0.091 Uiso 1 1 calc R U . . .
H11B H -0.026036 0.099642 0.311628 0.091 Uiso 1 1 calc R U . . .
H11C H -0.048562 0.168226 0.205562 0.091 Uiso 1 1 calc R U . . .
C12 C 0.2611(2) 0.05114(14) 0.16286(16) 0.0598(5) Uani 1 1 d . . . . .
H12A H 0.211306 0.071864 0.106790 0.090 Uiso 1 1 calc R U . . .
H12B H 0.264786 -0.023655 0.196554 0.090 Uiso 1 1 calc R U . . .
H12C H 0.355388 0.051385 0.142580 0.090 Uiso 1 1 calc R U . . .
C13 C 0.23951(19) 0.09569(13) 0.36079(12) 0.0455(4) Uani 1 1 d . . . . .
H13A H 0.337566 0.087006 0.352622 0.068 Uiso 1 1 calc R U . . .
H13B H 0.229669 0.022819 0.386184 0.068 Uiso 1 1 calc R U . . .
H13C H 0.188267 0.146733 0.405335 0.068 Uiso 1 1 calc R U . . .
C14 C 0.63317(19) -0.13444(12) 0.21199(15) 0.0508(4) Uani 1 1 d . . . . .
H14A H 0.562969 -0.132825 0.267237 0.076 Uiso 1 1 calc R U . . .
H14B H 0.702878 -0.209688 0.215659 0.076 Uiso 1 1 calc R U . . .
H14C H 0.589166 -0.114153 0.153300 0.076 Uiso 1 1 calc R U . . .
C15 C 0.8442(2) -0.03002(16) 0.10331(14) 0.0611(5) Uani 1 1 d . . . . .
H15A H 0.794895 -0.000843 0.046428 0.092 Uiso 1 1 calc R U . . .
H15B H 0.909682 -0.105873 0.100383 0.092 Uiso 1 1 calc R U . . .
H15C H 0.894721 0.018096 0.106016 0.092 Uiso 1 1 calc R U . . .
C16 C 0.80981(17) -0.07688(12) 0.32001(12) 0.0415(3) Uani 1 1 d . . . . .
H16A H 0.854434 -0.023777 0.320258 0.062 Uiso 1 1 calc R U . . .
H16B H 0.880100 -0.151453 0.319767 0.062 Uiso 1 1 calc R U . . .
H16C H 0.743190 -0.078603 0.377063 0.062 Uiso 1 1 calc R U . . .
C17 C 0.57704(11) 0.41666(9) 0.16484(8) 0.0200(2) Uani 1 1 d . . . . .
H17 H 0.650899 0.347729 0.178034 0.024 Uiso 1 1 calc R U . . .
C18 C 0.46619(11) 0.43665(9) 0.11229(7) 0.0186(2) Uani 1 1 d . . . . .
H18 H 0.454929 0.384115 0.082601 0.022 Uiso 1 1 calc R U . . .
C19 C 0.37619(11) 0.54738(9) 0.11177(7) 0.0182(2) Uani 1 1 d . . . . .
C20 C 0.24927(12) 0.61098(9) 0.06097(8) 0.0213(2) Uani 1 1 d . . . . .
H20A H 0.168022 0.596814 0.100717 0.026 Uiso 1 1 calc R U . . .
H20B H 0.261413 0.585346 0.000058 0.026 Uiso 1 1 calc R U . . .
C21 C 0.22470(13) 0.73603(10) 0.04130(9) 0.0274(2) Uani 1 1 d . . . . .
H21A H 0.296711 0.751866 -0.008511 0.033 Uiso 1 1 calc R U . . .
H21B H 0.133590 0.778267 0.017208 0.033 Uiso 1 1 calc R U . . .
C22 C 0.22861(13) 0.77436(10) 0.13156(10) 0.0285(3) Uani 1 1 d . . . . .
H22A H 0.160021 0.754726 0.182368 0.034 Uiso 1 1 calc R U . . .
H22B H 0.202644 0.856558 0.118638 0.034 Uiso 1 1 calc R U . . .
C23 C 0.37257(13) 0.72026(10) 0.16620(9) 0.0261(2) Uani 1 1 d . . . . .
H23A H 0.435302 0.756974 0.125124 0.031 Uiso 1 1 calc R U . . .
H23B H 0.366186 0.731496 0.232149 0.031 Uiso 1 1 calc R U . . .
C24 C 0.43169(12) 0.59717(9) 0.16391(8) 0.0195(2) Uani 1 1 d . . . . .
C25 C 0.55883(11) 0.51624(9) 0.19402(8) 0.0195(2) Uani 1 1 d . . . . .
C26 C 0.65117(12) 0.53117(11) 0.25262(9) 0.0248(2) Uani 1 1 d . . . . .
H26A H 0.688197 0.589788 0.216579 0.030 Uiso 1 1 calc R U . . .
H26B H 0.730286 0.460634 0.265624 0.030 Uiso 1 1 calc R U . . .
C27 C 0.57108(13) 0.56441(10) 0.34741(9) 0.0243(2) Uani 1 1 d . . . . .
H27A H 0.636749 0.544454 0.394940 0.029 Uiso 1 1 calc R U . . .
H27B H 0.521766 0.646177 0.337765 0.029 Uiso 1 1 calc R U . . .
C28 C 0.46875(12) 0.50581(9) 0.38417(8) 0.0201(2) Uani 1 1 d . . . . .
C29 C 0.32219(12) 0.55631(10) 0.39472(8) 0.0220(2) Uani 1 1 d . . . . .
H29 H 0.270820 0.633782 0.379007 0.026 Uiso 1 1 calc R U . . .
C30 C 0.26642(12) 0.47079(10) 0.43276(8) 0.0222(2) Uani 1 1 d . . . . .
H30 H 0.170888 0.481290 0.448523 0.027 Uiso 1 1 calc R U . . .
C31 C 0.37619(12) 0.36746(10) 0.44335(8) 0.0211(2) Uani 1 1 d . . . . .
C32 C 0.37155(14) 0.25446(11) 0.49026(9) 0.0293(3) Uani 1 1 d . . . . .
H32A H 0.303842 0.238949 0.461923 0.035 Uiso 1 1 calc R U . . .
H32B H 0.339834 0.253933 0.558984 0.035 Uiso 1 1 calc R U . . .
C33 C 0.51296(16) 0.16267(11) 0.47877(10) 0.0342(3) Uani 1 1 d . . . . .
H33A H 0.529366 0.144459 0.414257 0.041 Uiso 1 1 calc R U . . .
H33B H 0.512986 0.094557 0.525820 0.041 Uiso 1 1 calc R U . . .
C34 C 0.63039(15) 0.19714(11) 0.49285(10) 0.0327(3) Uani 1 1 d . . . . .
H34A H 0.718942 0.133755 0.488594 0.039 Uiso 1 1 calc R U . . .
H34B H 0.614065 0.215693 0.557235 0.039 Uiso 1 1 calc R U . . .
C35 C 0.64095(12) 0.29809(10) 0.41786(9) 0.0261(2) Uani 1 1 d . . . . .
H35A H 0.707057 0.326044 0.434660 0.031 Uiso 1 1 calc R U . . .
H35B H 0.675892 0.275618 0.354811 0.031 Uiso 1 1 calc R U . . .
C36 C 0.50136(12) 0.38905(9) 0.41286(8) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.18991(9) 0.43527(7) 0.26489(6) 0.01666(17) Uani 1 1 d . . . . .
N2 N 0.18495(10) 0.28342(8) 0.19819(7) 0.02054(19) Uani 1 1 d . . . . .
Si1 Si 0.16957(4) 0.15343(3) 0.24392(3) 0.03190(9) Uani 1 1 d . . . . .
Si2 Si 0.71797(4) -0.03277(3) 0.21153(3) 0.02801(8) Uani 1 1 d . . . . .
Ti1 Ti 0.37386(2) 0.44838(2) 0.27472(2) 0.01437(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3739(14) . ?
C1 N1 1.3801(13) . ?
C1 N2 1.4341(13) . ?
C1 Ti1 2.5007(10) . ?
C2 C3 1.3923(15) . ?
C2 Ti1 2.1354(11) . ?
C3 C4 1.2190(17) . ?
C4 Si2 1.8203(13) . ?
C5 N1 1.4641(13) . ?
C5 C6 1.5234(17) . ?
C5 C7 1.5292(17) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.4823(15) . ?
C8 C9 1.5283(19) . ?
C8 C10 1.533(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.8758(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.8621(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.8545(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si2 1.8677(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si2 1.8578(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.8633(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C25 1.4070(16) . ?
C17 C18 1.4216(15) . ?
C17 Ti1 2.3724(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.4043(15) . ?
C18 Ti1 2.3925(11) . ?
C18 H18 0.9500 . ?
C19 C24 1.4282(15) . ?
C19 C20 1.5030(15) . ?
C19 Ti1 2.4165(11) . ?
C20 C21 1.5303(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5258(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5337(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5062(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.4259(15) . ?
C24 Ti1 2.4151(11) . ?
C25 C26 1.4985(15) . ?
C25 Ti1 2.4309(11) . ?
C26 C27 1.5373(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5014(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C36 1.4161(16) . ?
C28 C29 1.4216(16) . ?
C28 Ti1 2.4179(11) . ?
C29 C30 1.4143(17) . ?
C29 Ti1 2.3641(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.4082(16) . ?
C30 Ti1 2.3913(11) . ?
C30 H30 0.9500 . ?
C31 C36 1.4183(16) . ?
C31 C32 1.4972(17) . ?
C31 Ti1 2.4290(11) . ?
C32 C33 1.529(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5310(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5028(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 Ti1 2.4328(11) . ?
N1 Ti1 2.0400(9) . ?
N2 Si1 1.7398(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 112.23(9) . . ?
C2 C1 N2 126.82(10) . . ?
N1 C1 N2 120.38(9) . . ?
C2 C1 Ti1 58.59(6) . . ?
N1 C1 Ti1 54.62(5) . . ?
N2 C1 Ti1 163.02(7) . . ?
C1 C2 C3 127.74(10) . . ?
C1 C2 Ti1 88.10(7) . . ?
C3 C2 Ti1 139.46(8) . . ?
C4 C3 C2 174.30(12) . . ?
C3 C4 Si2 169.79(12) . . ?
N1 C5 C6 111.06(10) . . ?
N1 C5 C7 112.03(10) . . ?
C6 C5 C7 110.89(10) . . ?
N1 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C7 C5 H5 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 112.96(12) . . ?
N2 C8 C10 112.45(12) . . ?
C9 C8 C10 110.34(12) . . ?
N2 C8 H8 106.9 . . ?
C9 C8 H8 106.9 . . ?
C10 C8 H8 106.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C17 C18 108.44(10) . . ?
C25 C17 Ti1 75.26(6) . . ?
C18 C17 Ti1 73.41(6) . . ?
C25 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
Ti1 C17 H17 117.5 . . ?
C19 C18 C17 108.29(10) . . ?
C19 C18 Ti1 73.96(6) . . ?
C17 C18 Ti1 71.87(6) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Ti1 C18 H18 120.1 . . ?
C18 C19 C24 107.72(9) . . ?
C18 C19 C20 128.96(10) . . ?
C24 C19 C20 123.15(10) . . ?
C18 C19 Ti1 72.09(6) . . ?
C24 C19 Ti1 72.76(6) . . ?
C20 C19 Ti1 124.39(7) . . ?
C19 C20 C21 109.86(9) . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 110.96(10) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.60(11) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.35(10) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C19 107.93(10) . . ?
C25 C24 C23 129.05(10) . . ?
C19 C24 C23 122.05(10) . . ?
C25 C24 Ti1 73.49(6) . . ?
C19 C24 Ti1 72.86(6) . . ?
C23 C24 Ti1 128.13(8) . . ?
C17 C25 C24 107.53(9) . . ?
C17 C25 C26 125.86(10) . . ?
C24 C25 C26 126.46(10) . . ?
C17 C25 Ti1 70.70(6) . . ?
C24 C25 Ti1 72.28(6) . . ?
C26 C25 Ti1 118.99(7) . . ?
C25 C26 C27 110.60(9) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 110.46(9) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C36 C28 C29 107.44(10) . . ?
C36 C28 C27 125.88(10) . . ?
C29 C28 C27 126.67(11) . . ?
C36 C28 Ti1 73.60(6) . . ?
C29 C28 Ti1 70.65(6) . . ?
C27 C28 Ti1 120.26(7) . . ?
C30 C29 C28 107.88(10) . . ?
C30 C29 Ti1 73.75(6) . . ?
C28 C29 Ti1 74.79(6) . . ?
C30 C29 H29 126.1 . . ?
C28 C29 H29 126.1 . . ?
Ti1 C29 H29 117.4 . . ?
C31 C30 C29 108.58(10) . . ?
C31 C30 Ti1 74.49(6) . . ?
C29 C30 Ti1 71.65(6) . . ?
C31 C30 H30 125.7 . . ?
C29 C30 H30 125.7 . . ?
Ti1 C30 H30 119.9 . . ?
C30 C31 C36 107.59(10) . . ?
C30 C31 C32 128.77(11) . . ?
C36 C31 C32 123.12(11) . . ?
C30 C31 Ti1 71.55(6) . . ?
C36 C31 Ti1 73.18(6) . . ?
C32 C31 Ti1 127.24(8) . . ?
C31 C32 C33 111.87(11) . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 112.22(11) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 111.43(10) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 110.02(10) . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C28 C36 C31 108.47(10) . . ?
C28 C36 C35 128.98(10) . . ?
C31 C36 C35 122.47(10) . . ?
C28 C36 Ti1 72.45(6) . . ?
C31 C36 Ti1 72.89(6) . . ?
C35 C36 Ti1 123.12(8) . . ?
C1 N1 C5 119.31(9) . . ?
C1 N1 Ti1 91.91(6) . . ?
C5 N1 Ti1 147.34(7) . . ?
C1 N2 C8 112.15(9) . . ?
C1 N2 Si1 122.58(7) . . ?
C8 N2 Si1 123.73(8) . . ?
N2 Si1 C13 110.10(6) . . ?
N2 Si1 C12 112.70(8) . . ?
C13 Si1 C12 108.69(9) . . ?
N2 Si1 C11 110.99(7) . . ?
C13 Si1 C11 106.61(9) . . ?
C12 Si1 C11 107.51(10) . . ?
C4 Si2 C15 110.55(7) . . ?
C4 Si2 C16 108.70(7) . . ?
C15 Si2 C16 109.52(9) . . ?
C4 Si2 C14 109.44(7) . . ?
C15 Si2 C14 109.54(10) . . ?
C16 Si2 C14 109.06(8) . . ?
N1 Ti1 C2 66.35(4) . . ?
N1 Ti1 C29 104.39(4) . . ?
C2 Ti1 C29 140.67(4) . . ?
N1 Ti1 C17 129.15(4) . . ?
C2 Ti1 C17 82.96(4) . . ?
C29 Ti1 C17 124.02(4) . . ?
N1 Ti1 C30 81.22(4) . . ?
C2 Ti1 C30 107.45(4) . . ?
C29 Ti1 C30 34.60(4) . . ?
C17 Ti1 C30 148.70(4) . . ?
N1 Ti1 C18 96.11(4) . . ?
C2 Ti1 C18 74.28(4) . . ?
C29 Ti1 C18 144.46(4) . . ?
C17 Ti1 C18 34.71(4) . . ?
C30 Ti1 C18 175.73(4) . . ?
N1 Ti1 C24 116.36(4) . . ?
C2 Ti1 C24 131.09(4) . . ?
C29 Ti1 C24 87.90(4) . . ?
C17 Ti1 C24 57.01(4) . . ?
C30 Ti1 C24 121.39(4) . . ?
C18 Ti1 C24 56.82(4) . . ?
N1 Ti1 C19 89.65(4) . . ?
C2 Ti1 C19 101.97(4) . . ?
C29 Ti1 C19 116.52(4) . . ?
C17 Ti1 C19 57.14(4) . . ?
C30 Ti1 C19 142.27(4) . . ?
C18 Ti1 C19 33.95(4) . . ?
C24 Ti1 C19 34.39(4) . . ?
N1 Ti1 C28 137.08(4) . . ?
C2 Ti1 C28 131.27(4) . . ?
C29 Ti1 C28 34.56(4) . . ?
C17 Ti1 C28 93.70(4) . . ?
C30 Ti1 C28 56.94(4) . . ?
C18 Ti1 C28 125.01(4) . . ?
C24 Ti1 C28 82.37(4) . . ?
C19 Ti1 C28 116.73(4) . . ?
N1 Ti1 C31 94.62(4) . . ?
C2 Ti1 C31 84.75(4) . . ?
C29 Ti1 C31 57.11(4) . . ?
C17 Ti1 C31 122.93(4) . . ?
C30 Ti1 C31 33.96(4) . . ?
C18 Ti1 C31 150.11(4) . . ?
C24 Ti1 C31 138.88(4) . . ?
C19 Ti1 C31 173.08(4) . . ?
C28 Ti1 C31 56.65(4) . . ?
N1 Ti1 C25 146.51(4) . . ?
C2 Ti1 C25 116.71(4) . . ?
C29 Ti1 C25 92.23(4) . . ?
C17 Ti1 C25 34.04(4) . . ?
C30 Ti1 C25 124.39(4) . . ?
C18 Ti1 C25 56.81(4) . . ?
C24 Ti1 C25 34.22(4) . . ?
C19 Ti1 C25 56.86(4) . . ?
C28 Ti1 C25 68.63(4) . . ?
C31 Ti1 C25 118.71(4) . . ?
N1 Ti1 C36 128.50(4) . . ?
C2 Ti1 C36 97.50(4) . . ?
C29 Ti1 C36 56.94(4) . . ?
C17 Ti1 C36 93.52(4) . . ?
C30 Ti1 C36 56.42(4) . . ?
C18 Ti1 C36 127.56(4) . . ?
C24 Ti1 C36 110.67(4) . . ?
C19 Ti1 C36 141.70(4) . . ?
C28 Ti1 C36 33.95(4) . . ?
C31 Ti1 C36 33.92(4) . . ?
C25 Ti1 C36 84.94(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
N1 C1 C2 C3 -170.12(11) . . . . ?
N2 C1 C2 C3 1.12(18) . . . . ?
Ti1 C1 C2 C3 -159.38(13) . . . . ?
N1 C1 C2 Ti1 -10.74(9) . . . . ?
N2 C1 C2 Ti1 160.51(10) . . . . ?
C25 C17 C18 C19 -2.20(12) . . . . ?
Ti1 C17 C18 C19 65.52(7) . . . . ?
C25 C17 C18 Ti1 -67.72(8) . . . . ?
C17 C18 C19 C24 0.36(12) . . . . ?
Ti1 C18 C19 C24 64.51(7) . . . . ?
C17 C18 C19 C20 175.72(10) . . . . ?
Ti1 C18 C19 C20 -120.13(11) . . . . ?
C17 C18 C19 Ti1 -64.15(7) . . . . ?
C18 C19 C20 C21 -153.33(11) . . . . ?
C24 C19 C20 C21 21.38(15) . . . . ?
Ti1 C19 C20 C21 112.41(10) . . . . ?
C19 C20 C21 C22 -50.27(13) . . . . ?
C20 C21 C22 C23 64.97(14) . . . . ?
C21 C22 C23 C24 -45.06(14) . . . . ?
C18 C19 C24 C25 1.58(12) . . . . ?
C20 C19 C24 C25 -174.11(10) . . . . ?
Ti1 C19 C24 C25 65.65(8) . . . . ?
C18 C19 C24 C23 171.23(10) . . . . ?
C20 C19 C24 C23 -4.46(17) . . . . ?
Ti1 C19 C24 C23 -124.70(11) . . . . ?
C18 C19 C24 Ti1 -64.07(7) . . . . ?
C20 C19 C24 Ti1 120.24(10) . . . . ?
C22 C23 C24 C25 -176.89(11) . . . . ?
C22 C23 C24 C19 15.82(16) . . . . ?
C22 C23 C24 Ti1 -77.01(13) . . . . ?
C18 C17 C25 C24 3.15(12) . . . . ?
Ti1 C17 C25 C24 -63.34(8) . . . . ?
C18 C17 C25 C26 178.85(10) . . . . ?
Ti1 C17 C25 C26 112.36(11) . . . . ?
C18 C17 C25 Ti1 66.49(7) . . . . ?
C19 C24 C25 C17 -2.92(12) . . . . ?
C23 C24 C25 C17 -171.62(11) . . . . ?
Ti1 C24 C25 C17 62.31(8) . . . . ?
C19 C24 C25 C26 -178.59(10) . . . . ?
C23 C24 C25 C26 12.72(19) . . . . ?
Ti1 C24 C25 C26 -113.36(11) . . . . ?
C19 C24 C25 Ti1 -65.23(7) . . . . ?
C23 C24 C25 Ti1 126.08(12) . . . . ?
C17 C25 C26 C27 -118.31(12) . . . . ?
C24 C25 C26 C27 56.59(15) . . . . ?
Ti1 C25 C26 C27 -32.08(13) . . . . ?
C25 C26 C27 C28 36.30(13) . . . . ?
C26 C27 C28 C36 64.07(14) . . . . ?
C26 C27 C28 C29 -114.48(12) . . . . ?
C26 C27 C28 Ti1 -27.00(13) . . . . ?
C36 C28 C29 C30 1.98(12) . . . . ?
C27 C28 C29 C30 -179.25(10) . . . . ?
Ti1 C28 C29 C30 66.90(7) . . . . ?
C36 C28 C29 Ti1 -64.91(7) . . . . ?
C27 C28 C29 Ti1 113.85(11) . . . . ?
C28 C29 C30 C31 -1.72(12) . . . . ?
Ti1 C29 C30 C31 65.87(8) . . . . ?
C28 C29 C30 Ti1 -67.59(7) . . . . ?
C29 C30 C31 C36 0.78(12) . . . . ?
Ti1 C30 C31 C36 64.81(7) . . . . ?
C29 C30 C31 C32 172.60(11) . . . . ?
Ti1 C30 C31 C32 -123.38(12) . . . . ?
C29 C30 C31 Ti1 -64.02(8) . . . . ?
C30 C31 C32 C33 175.18(11) . . . . ?
C36 C31 C32 C33 -14.14(16) . . . . ?
Ti1 C31 C32 C33 79.41(13) . . . . ?
C31 C32 C33 C34 41.82(14) . . . . ?
C32 C33 C34 C35 -62.36(15) . . . . ?
C33 C34 C35 C36 50.23(15) . . . . ?
C29 C28 C36 C31 -1.51(12) . . . . ?
C27 C28 C36 C31 179.71(10) . . . . ?
Ti1 C28 C36 C31 -64.48(7) . . . . ?
C29 C28 C36 C35 -178.26(11) . . . . ?
C27 C28 C36 C35 2.96(18) . . . . ?
Ti1 C28 C36 C35 118.77(12) . . . . ?
C29 C28 C36 Ti1 62.96(7) . . . . ?
C27 C28 C36 Ti1 -115.81(11) . . . . ?
C30 C31 C36 C28 0.46(12) . . . . ?
C32 C31 C36 C28 -171.92(10) . . . . ?
Ti1 C31 C36 C28 64.19(7) . . . . ?
C30 C31 C36 C35 177.47(10) . . . . ?
C32 C31 C36 C35 5.09(17) . . . . ?
Ti1 C31 C36 C35 -118.80(10) . . . . ?
C30 C31 C36 Ti1 -63.73(7) . . . . ?
C32 C31 C36 Ti1 123.89(11) . . . . ?
C34 C35 C36 C28 153.51(11) . . . . ?
C34 C35 C36 C31 -22.84(15) . . . . ?
C34 C35 C36 Ti1 -112.78(10) . . . . ?
C2 C1 N1 C5 -158.74(10) . . . . ?
N2 C1 N1 C5 29.37(14) . . . . ?
Ti1 C1 N1 C5 -169.99(11) . . . . ?
C2 C1 N1 Ti1 11.25(9) . . . . ?
N2 C1 N1 Ti1 -160.63(8) . . . . ?
C6 C5 N1 C1 -171.71(10) . . . . ?
C7 C5 N1 C1 63.68(13) . . . . ?
C6 C5 N1 Ti1 27.06(19) . . . . ?
C7 C5 N1 Ti1 -97.55(15) . . . . ?
C2 C1 N2 C8 -103.87(13) . . . . ?
N1 C1 N2 C8 66.74(13) . . . . ?
Ti1 C1 N2 C8 -1.0(3) . . . . ?
C2 C1 N2 Si1 62.41(14) . . . . ?
N1 C1 N2 Si1 -126.99(9) . . . . ?
Ti1 C1 N2 Si1 165.2(2) . . . . ?
C9 C8 N2 C1 -144.10(11) . . . . ?
C10 C8 N2 C1 90.20(12) . . . . ?
C9 C8 N2 Si1 49.81(15) . . . . ?
C10 C8 N2 Si1 -75.89(13) . . . . ?
C1 N2 Si1 C13 5.64(12) . . . . ?
C8 N2 Si1 C13 170.32(11) . . . . ?
C1 N2 Si1 C12 -115.90(11) . . . . ?
C8 N2 Si1 C12 48.78(13) . . . . ?
C1 N2 Si1 C11 123.45(11) . . . . ?
C8 N2 Si1 C11 -71.87(13) . . . . ?
C3 C4 Si2 C15 -167.8(6) . . . . ?
C3 C4 Si2 C16 -47.5(7) . . . . ?
C3 C4 Si2 C14 71.5(7) . . . . ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_ks1571w
_database_code_depnum_ccdc_archive 'CCDC 2244182'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H54 N2 Si5 Zr'
_chemical_formula_weight         746.48

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

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

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

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

_cell_length_a                   13.4895(4)
_cell_length_b                   16.7481(5)
_cell_length_c                   18.0596(5)
_cell_angle_alpha                79.965(2)
_cell_angle_beta                 87.615(2)
_cell_angle_gamma                78.006(2)
_cell_volume                     3929.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12778
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      29.47

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_number            41110
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18795
_reflns_number_gt                13448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18795
_refine_ls_number_parameters     821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.48791(2) 0.65731(2) 0.70121(2) 0.02480(5) Uani 1 1 d . . . . .
Si1 Si 0.47792(4) 0.81894(3) 0.51204(3) 0.03191(12) Uani 1 1 d . . . . .
Si2 Si 0.69054(4) 0.86063(4) 0.72600(3) 0.03445(13) Uani 1 1 d . . . . .
Si3 Si 0.43046(4) 0.91907(3) 0.85008(3) 0.03510(13) Uani 1 1 d . . . . .
Si4 Si 0.52762(4) 0.75128(4) 0.94289(3) 0.03260(12) Uani 1 1 d . . . . .
Si5 Si 0.45272(4) 0.46680(3) 0.75099(3) 0.03259(12) Uani 1 1 d . . . . .
N1 N 0.46323(11) 0.72588(9) 0.78560(8) 0.0286(3) Uani 1 1 d . . . . .
N2 N 0.50807(12) 0.82027(10) 0.85737(8) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.52150(14) 0.76640(12) 0.60742(10) 0.0297(4) Uani 1 1 d . . . . .
C2 C 0.55243(14) 0.79043(11) 0.66303(10) 0.0284(4) Uani 1 1 d . . . . .
C3 C 0.58021(14) 0.80822(11) 0.72940(10) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.51444(14) 0.78194(11) 0.79137(9) 0.0270(4) Uani 1 1 d . . . . .
C5 C 0.35324(17) 0.89070(14) 0.51658(13) 0.0486(6) Uani 1 1 d . . . . .
H5A H 0.302799 0.859289 0.539503 0.073 Uiso 1 1 calc R U . . .
H5B H 0.331774 0.918121 0.465654 0.073 Uiso 1 1 calc R U . . .
H5C H 0.359472 0.932479 0.546988 0.073 Uiso 1 1 calc R U . . .
C6 C 0.57385(17) 0.88087(14) 0.47397(12) 0.0462(5) Uani 1 1 d . . . . .
H6A H 0.572081 0.925257 0.503201 0.069 Uiso 1 1 calc R U . . .
H6B H 0.558617 0.905052 0.421238 0.069 Uiso 1 1 calc R U . . .
H6C H 0.641410 0.844926 0.477401 0.069 Uiso 1 1 calc R U . . .
C7 C 0.47395(17) 0.74016(14) 0.45192(11) 0.0450(5) Uani 1 1 d . . . . .
H7A H 0.536926 0.698192 0.457971 0.068 Uiso 1 1 calc R U . . .
H7B H 0.466601 0.767083 0.399161 0.068 Uiso 1 1 calc R U . . .
H7C H 0.416238 0.713675 0.466921 0.068 Uiso 1 1 calc R U . . .
C8 C 0.75594(19) 0.83999(16) 0.81783(13) 0.0554(6) Uani 1 1 d . . . . .
H8A H 0.708346 0.860594 0.856003 0.083 Uiso 1 1 calc R U . . .
H8B H 0.813202 0.868234 0.813331 0.083 Uiso 1 1 calc R U . . .
H8C H 0.780797 0.780231 0.832663 0.083 Uiso 1 1 calc R U . . .
C9 C 0.65045(19) 0.97391(14) 0.69344(13) 0.0524(6) Uani 1 1 d . . . . .
H9A H 0.614900 0.983904 0.645425 0.079 Uiso 1 1 calc R U . . .
H9B H 0.710274 0.999144 0.686781 0.079 Uiso 1 1 calc R U . . .
H9C H 0.605011 0.998444 0.730913 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7834(2) 0.82098(18) 0.65518(16) 0.0670(8) Uani 1 1 d . . . . .
H10A H 0.816139 0.763517 0.674288 0.100 Uiso 1 1 calc R U . . .
H10B H 0.834927 0.855163 0.645726 0.100 Uiso 1 1 calc R U . . .
H10C H 0.748187 0.823392 0.608230 0.100 Uiso 1 1 calc R U . . .
C11 C 0.31544(17) 0.91602(16) 0.91095(13) 0.0537(6) Uani 1 1 d . . . . .
H11A H 0.278852 0.876126 0.896937 0.081 Uiso 1 1 calc R U . . .
H11B H 0.271205 0.971117 0.904118 0.081 Uiso 1 1 calc R U . . .
H11C H 0.335918 0.899212 0.963739 0.081 Uiso 1 1 calc R U . . .
C12 C 0.4982(2) 0.99525(14) 0.87928(13) 0.0519(6) Uani 1 1 d . . . . .
H12A H 0.511219 0.981069 0.933454 0.078 Uiso 1 1 calc R U . . .
H12B H 0.456233 1.051071 0.867712 0.078 Uiso 1 1 calc R U . . .
H12C H 0.562750 0.993498 0.851955 0.078 Uiso 1 1 calc R U . . .
C13 C 0.38335(16) 0.95410(13) 0.75222(12) 0.0426(5) Uani 1 1 d . . . . .
H13A H 0.440109 0.963282 0.718383 0.064 Uiso 1 1 calc R U . . .
H13B H 0.332918 1.005880 0.749596 0.064 Uiso 1 1 calc R U . . .
H13C H 0.352174 0.911614 0.737025 0.064 Uiso 1 1 calc R U . . .
C14 C 0.64798(17) 0.67401(13) 0.93945(11) 0.0425(5) Uani 1 1 d . . . . .
H14A H 0.647583 0.646802 0.895642 0.064 Uiso 1 1 calc R U . . .
H14B H 0.654392 0.632440 0.985397 0.064 Uiso 1 1 calc R U . . .
H14C H 0.705377 0.702073 0.935481 0.064 Uiso 1 1 calc R U . . .
C15 C 0.42231(17) 0.69530(14) 0.96810(11) 0.0447(5) Uani 1 1 d . . . . .
H15A H 0.359269 0.735310 0.973465 0.067 Uiso 1 1 calc R U . . .
H15B H 0.437695 0.657078 1.015728 0.067 Uiso 1 1 calc R U . . .
H15C H 0.414435 0.664003 0.928407 0.067 Uiso 1 1 calc R U . . .
C16 C 0.54462(17) 0.81082(14) 1.01838(11) 0.0433(5) Uani 1 1 d . . . . .
H16A H 0.600397 0.839935 1.004583 0.065 Uiso 1 1 calc R U . . .
H16B H 0.560348 0.772554 1.065942 0.065 Uiso 1 1 calc R U . . .
H16C H 0.482032 0.851165 1.024151 0.065 Uiso 1 1 calc R U . . .
C17 C 0.30752(14) 0.62965(12) 0.74452(10) 0.0291(4) Uani 1 1 d . . . . .
C18 C 0.36389(14) 0.56362(12) 0.70861(10) 0.0300(4) Uani 1 1 d . . . . .
C19 C 0.36930(14) 0.59955(12) 0.63146(10) 0.0309(4) Uani 1 1 d . . . . .
H19 H 0.398887 0.570003 0.592952 0.037 Uiso 1 1 calc R U . . .
C20 C 0.32554(14) 0.68367(12) 0.61983(10) 0.0323(4) Uani 1 1 d . . . . .
H20 H 0.323217 0.721002 0.573541 0.039 Uiso 1 1 calc R U . . .
C21 C 0.28472(14) 0.70364(12) 0.69025(10) 0.0301(4) Uani 1 1 d . . . . .
C22 C 0.22887(15) 0.77783(12) 0.71044(12) 0.0363(4) Uani 1 1 d . . . . .
H22 H 0.213496 0.827117 0.674320 0.044 Uiso 1 1 calc R U . . .
C23 C 0.19735(16) 0.77669(13) 0.78395(12) 0.0412(5) Uani 1 1 d . . . . .
H23 H 0.159813 0.826104 0.798609 0.049 Uiso 1 1 calc R U . . .
C24 C 0.21930(16) 0.70428(14) 0.83779(12) 0.0394(5) Uani 1 1 d . . . . .
H24 H 0.196096 0.705803 0.888013 0.047 Uiso 1 1 calc R U . . .
C25 C 0.27321(15) 0.63167(13) 0.81977(11) 0.0339(4) Uani 1 1 d . . . . .
H25 H 0.287568 0.583235 0.856977 0.041 Uiso 1 1 calc R U . . .
C26 C 0.61812(14) 0.53261(12) 0.66608(10) 0.0301(4) Uani 1 1 d . . . . .
C27 C 0.57033(14) 0.50972(11) 0.73779(10) 0.0293(4) Uani 1 1 d . . . . .
C28 C 0.60640(14) 0.55420(11) 0.78783(10) 0.0297(4) Uani 1 1 d . . . . .
H28 H 0.590170 0.549816 0.839878 0.036 Uiso 1 1 calc R U . . .
C29 C 0.66865(14) 0.60495(12) 0.75015(10) 0.0297(4) Uani 1 1 d . . . . .
H29 H 0.698922 0.642170 0.771271 0.036 Uiso 1 1 calc R U . . .
C30 C 0.67892(14) 0.59118(11) 0.67424(10) 0.0295(4) Uani 1 1 d . . . . .
C31 C 0.73738(15) 0.62096(12) 0.61291(11) 0.0358(4) Uani 1 1 d . . . . .
H31 H 0.777187 0.660375 0.617681 0.043 Uiso 1 1 calc R U . . .
C32 C 0.73598(16) 0.59265(14) 0.54726(11) 0.0426(5) Uani 1 1 d . . . . .
H32 H 0.776263 0.611826 0.506271 0.051 Uiso 1 1 calc R U . . .
C33 C 0.67598(17) 0.53527(14) 0.53835(12) 0.0433(5) Uani 1 1 d . . . . .
H33 H 0.676471 0.516686 0.491525 0.052 Uiso 1 1 calc R U . . .
C34 C 0.61717(16) 0.50599(13) 0.59602(11) 0.0381(5) Uani 1 1 d . . . . .
H34 H 0.576104 0.468185 0.589103 0.046 Uiso 1 1 calc R U . . .
C35 C 0.45836(18) 0.37952(14) 0.69917(14) 0.0502(6) Uani 1 1 d . . . . .
H35A H 0.406167 0.348388 0.718779 0.075 Uiso 1 1 calc R U . . .
H35B H 0.525320 0.342822 0.705797 0.075 Uiso 1 1 calc R U . . .
H35C H 0.446591 0.401236 0.645582 0.075 Uiso 1 1 calc R U . . .
C36 C 0.42790(17) 0.43285(14) 0.85189(12) 0.0473(5) Uani 1 1 d . . . . .
H36A H 0.437792 0.475222 0.880468 0.071 Uiso 1 1 calc R U . . .
H36B H 0.474767 0.380622 0.870111 0.071 Uiso 1 1 calc R U . . .
H36C H 0.357986 0.424740 0.858538 0.071 Uiso 1 1 calc R U . . .
Zr2 Zr 1.00675(2) 0.34852(2) 0.79058(2) 0.02575(5) Uani 1 1 d . . . . .
Si6 Si 1.03791(4) 0.20250(3) 0.99123(3) 0.03203(12) Uani 1 1 d . . . . .
Si7 Si 0.79143(4) 0.16162(4) 0.79459(3) 0.03414(12) Uani 1 1 d . . . . .
Si8 Si 1.04486(4) 0.06322(3) 0.67910(3) 0.03585(13) Uani 1 1 d . . . . .
Si9 Si 0.96003(4) 0.21947(4) 0.56580(3) 0.03666(13) Uani 1 1 d . . . . .
Si10 Si 1.03928(4) 0.52796(4) 0.70249(3) 0.03819(13) Uani 1 1 d . . . . .
N3 N 1.02459(12) 0.27539(10) 0.70671(8) 0.0303(3) Uani 1 1 d . . . . .
N4 N 0.97612(12) 0.16550(10) 0.65880(8) 0.0306(3) Uani 1 1 d . . . . .
C37 C 0.98743(14) 0.24836(12) 0.89589(10) 0.0306(4) Uani 1 1 d . . . . .
C38 C 0.95036(14) 0.21943(11) 0.84569(10) 0.0298(4) Uani 1 1 d . . . . .
C39 C 0.91285(14) 0.20030(11) 0.78368(10) 0.0288(4) Uani 1 1 d . . . . .
C40 C 0.97543(14) 0.21655(11) 0.71486(10) 0.0279(4) Uani 1 1 d . . . . .
C41 C 1.03919(17) 0.28766(14) 1.04524(11) 0.0432(5) Uani 1 1 d . . . . .
H41A H 1.096423 0.314102 1.028400 0.065 Uiso 1 1 calc R U . . .
H41B H 1.046110 0.264811 1.098982 0.065 Uiso 1 1 calc R U . . .
H41C H 0.975699 0.328778 1.036700 0.065 Uiso 1 1 calc R U . . .
C42 C 1.16579(17) 0.13590(14) 0.98565(12) 0.0450(5) Uani 1 1 d . . . . .
H42A H 1.162730 0.094012 0.954561 0.067 Uiso 1 1 calc R U . . .
H42B H 1.188466 0.108446 1.036321 0.067 Uiso 1 1 calc R U . . .
H42C H 1.213606 0.170121 0.963142 0.067 Uiso 1 1 calc R U . . .
C43 C 0.94956(19) 0.13717(15) 1.03714(12) 0.0499(6) Uani 1 1 d . . . . .
H43A H 0.881245 0.171278 1.038505 0.075 Uiso 1 1 calc R U . . .
H43B H 0.972213 0.113087 1.088560 0.075 Uiso 1 1 calc R U . . .
H43C H 0.948597 0.092670 1.008568 0.075 Uiso 1 1 calc R U . . .
C44 C 0.70514(18) 0.21934(16) 0.85953(14) 0.0537(6) Uani 1 1 d . . . . .
H44A H 0.742362 0.220129 0.904765 0.081 Uiso 1 1 calc R U . . .
H44B H 0.647962 0.191954 0.873676 0.081 Uiso 1 1 calc R U . . .
H44C H 0.679752 0.276278 0.834259 0.081 Uiso 1 1 calc R U . . .
C45 C 0.72453(16) 0.17657(15) 0.70394(12) 0.0452(5) Uani 1 1 d . . . . .
H45A H 0.707139 0.235793 0.683184 0.068 Uiso 1 1 calc R U . . .
H45B H 0.662446 0.154447 0.712268 0.068 Uiso 1 1 calc R U . . .
H45C H 0.768687 0.147361 0.668478 0.068 Uiso 1 1 calc R U . . .
C46 C 0.81484(18) 0.05100(14) 0.84077(13) 0.0512(6) Uani 1 1 d . . . . .
H46A H 0.862048 0.017474 0.809996 0.077 Uiso 1 1 calc R U . . .
H46B H 0.750673 0.031764 0.846014 0.077 Uiso 1 1 calc R U . . .
H46C H 0.844119 0.045541 0.890612 0.077 Uiso 1 1 calc R U . . .
C47 C 1.09249(16) 0.04059(13) 0.77749(12) 0.0420(5) Uani 1 1 d . . . . .
H47A H 1.130647 0.082325 0.784999 0.063 Uiso 1 1 calc R U . . .
H47B H 1.136859 -0.014429 0.786608 0.063 Uiso 1 1 calc R U . . .
H47C H 1.035018 0.041959 0.812597 0.063 Uiso 1 1 calc R U . . .
C48 C 0.96697(19) -0.01295(14) 0.66490(14) 0.0541(6) Uani 1 1 d . . . . .
H48A H 0.902704 -0.002055 0.692344 0.081 Uiso 1 1 calc R U . . .
H48B H 1.003988 -0.069232 0.683738 0.081 Uiso 1 1 calc R U . . .
H48C H 0.953353 -0.007513 0.611181 0.081 Uiso 1 1 calc R U . . .
C49 C 1.15942(18) 0.04754(15) 0.61730(13) 0.0518(6) Uani 1 1 d . . . . .
H49A H 1.138359 0.057669 0.564634 0.078 Uiso 1 1 calc R U . . .
H49B H 1.197624 -0.009450 0.630601 0.078 Uiso 1 1 calc R U . . .
H49C H 1.202345 0.086195 0.624266 0.078 Uiso 1 1 calc R U . . .
C50 C 0.84967(19) 0.30806(15) 0.56154(13) 0.0521(6) Uani 1 1 d . . . . .
H50A H 0.787445 0.289165 0.553725 0.078 Uiso 1 1 calc R U . . .
H50B H 0.859161 0.351820 0.519789 0.078 Uiso 1 1 calc R U . . .
H50C H 0.844376 0.329779 0.608869 0.078 Uiso 1 1 calc R U . . .
C51 C 1.07301(18) 0.25827(16) 0.52425(12) 0.0511(6) Uani 1 1 d . . . . .
H51A H 1.089904 0.297192 0.554040 0.077 Uiso 1 1 calc R U . . .
H51B H 1.058214 0.286522 0.472462 0.077 Uiso 1 1 calc R U . . .
H51C H 1.130472 0.211571 0.524335 0.077 Uiso 1 1 calc R U . . .
C52 C 0.9284(2) 0.14791(16) 0.50565(12) 0.0548(6) Uani 1 1 d . . . . .
H52A H 0.986706 0.102440 0.503342 0.082 Uiso 1 1 calc R U . . .
H52B H 0.911753 0.178460 0.454821 0.082 Uiso 1 1 calc R U . . .
H52C H 0.870050 0.125378 0.527297 0.082 Uiso 1 1 calc R U . . .
C53 C 0.88949(14) 0.48332(12) 0.81910(11) 0.0318(4) Uani 1 1 d . . . . .
C54 C 0.92287(15) 0.49252(11) 0.74115(10) 0.0316(4) Uani 1 1 d . . . . .
C55 C 0.87329(14) 0.44093(11) 0.70789(11) 0.0316(4) Uani 1 1 d . . . . .
H55 H 0.877420 0.436622 0.656042 0.038 Uiso 1 1 calc R U . . .
C56 C 0.81780(14) 0.39741(12) 0.76102(11) 0.0331(4) Uani 1 1 d . . . . .
H56 H 0.781503 0.357048 0.752329 0.040 Uiso 1 1 calc R U . . .
C57 C 0.82525(15) 0.42435(12) 0.83091(11) 0.0334(4) Uani 1 1 d . . . . .
C58 C 0.77985(16) 0.40655(13) 0.90252(12) 0.0412(5) Uani 1 1 d . . . . .
H58 H 0.737454 0.367070 0.911395 0.049 Uiso 1 1 calc R U . . .
C59 C 0.79772(19) 0.44661(15) 0.95822(13) 0.0510(6) Uani 1 1 d . . . . .
H59 H 0.766536 0.435277 1.005962 0.061 Uiso 1 1 calc R U . . .
C60 C 0.86089(18) 0.50414(15) 0.94704(13) 0.0501(6) Uani 1 1 d . . . . .
H60 H 0.871556 0.531071 0.987287 0.060 Uiso 1 1 calc R U . . .
C61 C 0.90786(16) 0.52255(13) 0.87910(12) 0.0397(5) Uani 1 1 d . . . . .
H61 H 0.951812 0.560843 0.872491 0.048 Uiso 1 1 calc R U . . .
C62 C 1.18681(14) 0.36560(12) 0.73207(10) 0.0317(4) Uani 1 1 d . . . . .
C63 C 1.13203(15) 0.44021(12) 0.75598(11) 0.0331(4) Uani 1 1 d . . . . .
C64 C 1.13164(14) 0.42047(12) 0.83634(11) 0.0329(4) Uani 1 1 d . . . . .
H64 H 1.104692 0.458812 0.868722 0.040 Uiso 1 1 calc R U . . .
C65 C 1.17576(14) 0.33803(12) 0.86074(11) 0.0328(4) Uani 1 1 d . . . . .
H65 H 1.180854 0.310379 0.911462 0.039 Uiso 1 1 calc R U . . .
C66 C 1.21226(14) 0.30197(12) 0.79602(10) 0.0316(4) Uani 1 1 d . . . . .
C67 C 1.26644(15) 0.22251(13) 0.78763(12) 0.0383(5) Uani 1 1 d . . . . .
H67 H 1.283584 0.180213 0.830166 0.046 Uiso 1 1 calc R U . . .
C68 C 1.29381(16) 0.20778(14) 0.71641(13) 0.0424(5) Uani 1 1 d . . . . .
H68 H 1.330301 0.154557 0.709631 0.051 Uiso 1 1 calc R U . . .
C69 C 1.26862(16) 0.27031(14) 0.65335(12) 0.0414(5) Uani 1 1 d . . . . .
H69 H 1.288571 0.258137 0.604800 0.050 Uiso 1 1 calc R U . . .
C70 C 1.21688(15) 0.34724(13) 0.65961(11) 0.0370(5) Uani 1 1 d . . . . .
H70 H 1.200888 0.388411 0.616115 0.044 Uiso 1 1 calc R U . . .
C71 C 1.04650(19) 0.63194(14) 0.72078(17) 0.0645(8) Uani 1 1 d . . . . .
H71A H 0.984742 0.671605 0.702551 0.097 Uiso 1 1 calc R U . . .
H71B H 1.105518 0.649341 0.694527 0.097 Uiso 1 1 calc R U . . .
H71C H 1.053071 0.629923 0.774946 0.097 Uiso 1 1 calc R U . . .
C72 C 1.04438(19) 0.52545(17) 0.59974(12) 0.0606(7) Uani 1 1 d . . . . .
H72A H 1.039709 0.470095 0.591362 0.091 Uiso 1 1 calc R U . . .
H72B H 1.108464 0.538575 0.578905 0.091 Uiso 1 1 calc R U . . .
H72C H 0.987642 0.566365 0.574873 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 N1 2.0400(14) . ?
Zr1 C1 2.3695(18) . ?
Zr1 C28 2.4705(19) . ?
Zr1 C27 2.4763(18) . ?
Zr1 C18 2.5057(18) . ?
Zr1 C19 2.5136(18) . ?
Zr1 C2 2.5347(18) . ?
Zr1 C29 2.5524(19) . ?
Zr1 C26 2.5872(18) . ?
Zr1 C20 2.6063(19) . ?
Zr1 C17 2.6328(18) . ?
Zr1 C30 2.6458(18) . ?
Si1 C1 1.8516(19) . ?
Si1 C7 1.859(2) . ?
Si1 C6 1.860(2) . ?
Si1 C5 1.861(2) . ?
Si2 C8 1.856(2) . ?
Si2 C9 1.857(2) . ?
Si2 C10 1.861(2) . ?
Si2 C3 1.8725(19) . ?
Si3 N2 1.7512(17) . ?
Si3 C13 1.857(2) . ?
Si3 C11 1.868(2) . ?
Si3 C12 1.871(2) . ?
Si4 N2 1.7538(16) . ?
Si4 C15 1.859(2) . ?
Si4 C14 1.861(2) . ?
Si4 C16 1.871(2) . ?
Si5 C36 1.850(2) . ?
Si5 C35 1.855(2) . ?
Si5 C27 1.8638(19) . ?
Si5 C18 1.867(2) . ?
N1 C4 1.296(2) . ?
N2 C4 1.441(2) . ?
C1 C2 1.261(2) . ?
C2 C3 1.369(2) . ?
C3 C4 1.463(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C25 1.421(2) . ?
C17 C21 1.426(3) . ?
C17 C18 1.443(2) . ?
C18 C19 1.423(3) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.430(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(3) . ?
C22 C23 1.375(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C34 1.414(3) . ?
C26 C30 1.432(3) . ?
C26 C27 1.449(2) . ?
C27 C28 1.425(3) . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.426(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.413(3) . ?
C31 C32 1.354(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.412(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Zr2 N3 2.0848(15) . ?
Zr2 C37 2.3511(18) . ?
Zr2 C54 2.4685(19) . ?
Zr2 C38 2.4726(18) . ?
Zr2 C55 2.4753(19) . ?
Zr2 C63 2.5023(19) . ?
Zr2 C64 2.5061(19) . ?
Zr2 C56 2.5583(19) . ?
Zr2 C53 2.5919(18) . ?
Zr2 C65 2.6135(19) . ?
Zr2 C57 2.6494(19) . ?
Zr2 C62 2.6585(18) . ?
Si6 C37 1.8540(19) . ?
Si6 C43 1.857(2) . ?
Si6 C42 1.859(2) . ?
Si6 C41 1.866(2) . ?
Si7 C45 1.856(2) . ?
Si7 C46 1.862(2) . ?
Si7 C44 1.865(2) . ?
Si7 C39 1.8738(19) . ?
Si8 N4 1.7544(17) . ?
Si8 C47 1.864(2) . ?
Si8 C48 1.868(2) . ?
Si8 C49 1.869(2) . ?
Si9 N4 1.7620(16) . ?
Si9 C51 1.859(2) . ?
Si9 C50 1.864(2) . ?
Si9 C52 1.872(2) . ?
Si10 C71 1.851(2) . ?
Si10 C54 1.859(2) . ?
Si10 C72 1.861(2) . ?
Si10 C63 1.871(2) . ?
N3 C40 1.283(2) . ?
N4 C40 1.433(2) . ?
C37 C38 1.264(3) . ?
C38 C39 1.361(3) . ?
C39 C40 1.490(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C61 1.416(3) . ?
C53 C57 1.428(3) . ?
C53 C54 1.452(3) . ?
C54 C55 1.417(3) . ?
C55 C56 1.391(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.426(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.418(3) . ?
C58 C59 1.357(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C70 1.420(3) . ?
C62 C66 1.428(3) . ?
C62 C63 1.439(3) . ?
C63 C64 1.431(3) . ?
C64 C65 1.387(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.431(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.409(3) . ?
C67 C68 1.373(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.406(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.353(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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 C1 95.39(6) . . ?
N1 Zr1 C28 86.54(6) . . ?
C1 Zr1 C28 129.35(6) . . ?
N1 Zr1 C27 116.18(6) . . ?
C1 Zr1 C27 133.90(6) . . ?
C28 Zr1 C27 33.48(6) . . ?
N1 Zr1 C18 110.98(6) . . ?
C1 Zr1 C18 132.47(6) . . ?
C28 Zr1 C18 92.26(6) . . ?
C27 Zr1 C18 67.99(6) . . ?
N1 Zr1 C19 131.62(6) . . ?
C1 Zr1 C19 100.49(6) . . ?
C28 Zr1 C19 115.54(6) . . ?
C27 Zr1 C19 83.48(6) . . ?
C18 Zr1 C19 32.95(6) . . ?
N1 Zr1 C2 69.72(6) . . ?
C1 Zr1 C2 29.55(6) . . ?
C28 Zr1 C2 111.38(6) . . ?
C27 Zr1 C2 134.32(6) . . ?
C18 Zr1 C2 156.23(6) . . ?
C19 Zr1 C2 128.54(6) . . ?
N1 Zr1 C29 87.17(6) . . ?
C1 Zr1 C29 97.28(6) . . ?
C28 Zr1 C29 32.13(6) . . ?
C27 Zr1 C29 54.91(6) . . ?
C18 Zr1 C29 121.96(6) . . ?
C19 Zr1 C29 134.64(6) . . ?
C2 Zr1 C29 81.65(6) . . ?
N1 Zr1 C26 138.42(6) . . ?
C1 Zr1 C26 101.26(6) . . ?
C28 Zr1 C26 53.62(6) . . ?
C27 Zr1 C26 33.17(6) . . ?
C18 Zr1 C26 84.82(6) . . ?
C19 Zr1 C26 82.35(6) . . ?
C2 Zr1 C26 110.75(6) . . ?
C29 Zr1 C26 53.26(6) . . ?
N1 Zr1 C20 110.39(6) . . ?
C1 Zr1 C20 80.29(6) . . ?
C28 Zr1 C20 145.52(6) . . ?
C27 Zr1 C20 114.88(6) . . ?
C18 Zr1 C20 54.00(6) . . ?
C19 Zr1 C20 31.50(6) . . ?
C2 Zr1 C20 102.75(6) . . ?
C29 Zr1 C20 162.39(6) . . ?
C26 Zr1 C20 109.84(6) . . ?
N1 Zr1 C17 81.54(6) . . ?
C1 Zr1 C17 126.03(6) . . ?
C28 Zr1 C17 104.37(6) . . ?
C27 Zr1 C17 92.83(6) . . ?
C18 Zr1 C17 32.49(6) . . ?
C19 Zr1 C17 52.32(6) . . ?
C2 Zr1 C17 131.75(6) . . ?
C29 Zr1 C17 135.92(6) . . ?
C26 Zr1 C17 116.40(6) . . ?
C20 Zr1 C17 52.05(6) . . ?
N1 Zr1 C30 116.42(6) . . ?
C1 Zr1 C30 82.45(6) . . ?
C28 Zr1 C30 52.75(6) . . ?
C27 Zr1 C30 54.21(6) . . ?
C18 Zr1 C30 116.30(6) . . ?
C19 Zr1 C30 110.83(6) . . ?
C2 Zr1 C30 81.81(6) . . ?
C29 Zr1 C30 31.77(5) . . ?
C26 Zr1 C30 31.74(6) . . ?
C20 Zr1 C30 131.22(6) . . ?
C17 Zr1 C30 146.44(6) . . ?
C1 Si1 C7 109.56(10) . . ?
C1 Si1 C6 106.07(10) . . ?
C7 Si1 C6 109.48(10) . . ?
C1 Si1 C5 110.75(9) . . ?
C7 Si1 C5 112.21(11) . . ?
C6 Si1 C5 108.57(11) . . ?
C8 Si2 C9 110.33(11) . . ?
C8 Si2 C10 108.10(13) . . ?
C9 Si2 C10 106.35(12) . . ?
C8 Si2 C3 112.32(10) . . ?
C9 Si2 C3 110.88(10) . . ?
C10 Si2 C3 108.62(10) . . ?
N2 Si3 C13 109.39(9) . . ?
N2 Si3 C11 110.61(10) . . ?
C13 Si3 C11 106.00(11) . . ?
N2 Si3 C12 111.79(10) . . ?
C13 Si3 C12 110.94(11) . . ?
C11 Si3 C12 107.95(11) . . ?
N2 Si4 C15 112.95(9) . . ?
N2 Si4 C14 110.35(8) . . ?
C15 Si4 C14 108.79(11) . . ?
N2 Si4 C16 108.42(9) . . ?
C15 Si4 C16 110.17(10) . . ?
C14 Si4 C16 105.92(10) . . ?
C36 Si5 C35 109.74(11) . . ?
C36 Si5 C27 111.00(10) . . ?
C35 Si5 C27 112.02(9) . . ?
C36 Si5 C18 113.47(9) . . ?
C35 Si5 C18 113.49(10) . . ?
C27 Si5 C18 96.59(8) . . ?
C4 N1 Zr1 122.48(12) . . ?
C4 N2 Si3 115.94(12) . . ?
C4 N2 Si4 115.12(12) . . ?
Si3 N2 Si4 122.41(8) . . ?
C2 C1 Si1 133.78(16) . . ?
C2 C1 Zr1 82.50(12) . . ?
Si1 C1 Zr1 139.17(10) . . ?
C1 C2 C3 172.09(19) . . ?
C1 C2 Zr1 67.94(11) . . ?
C3 C2 Zr1 104.25(12) . . ?
C2 C3 C4 111.31(16) . . ?
C2 C3 Si2 116.90(13) . . ?
C4 C3 Si2 131.79(13) . . ?
N1 C4 N2 121.79(15) . . ?
N1 C4 C3 119.80(15) . . ?
N2 C4 C3 118.41(15) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C17 C21 118.91(17) . . ?
C25 C17 C18 131.90(18) . . ?
C21 C17 C18 109.18(16) . . ?
C25 C17 Zr1 121.29(13) . . ?
C21 C17 Zr1 76.89(10) . . ?
C18 C17 Zr1 68.90(10) . . ?
C19 C18 C17 104.85(16) . . ?
C19 C18 Si5 122.36(14) . . ?
C17 C18 Si5 129.24(14) . . ?
C19 C18 Zr1 73.83(10) . . ?
C17 C18 Zr1 78.61(10) . . ?
Si5 C18 Zr1 96.40(8) . . ?
C20 C19 C18 111.13(16) . . ?
C20 C19 Zr1 77.92(11) . . ?
C18 C19 Zr1 73.22(10) . . ?
C20 C19 H19 124.4 . . ?
C18 C19 H19 124.4 . . ?
Zr1 C19 H19 116.1 . . ?
C19 C20 C21 107.54(17) . . ?
C19 C20 Zr1 70.58(11) . . ?
C21 C20 Zr1 77.79(11) . . ?
C19 C20 H20 126.2 . . ?
C21 C20 H20 126.2 . . ?
Zr1 C20 H20 117.4 . . ?
C22 C21 C17 120.90(17) . . ?
C22 C21 C20 131.91(19) . . ?
C17 C21 C20 107.17(16) . . ?
C22 C21 Zr1 123.51(13) . . ?
C17 C21 Zr1 72.08(11) . . ?
C20 C21 Zr1 70.96(10) . . ?
C23 C22 C21 118.04(19) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 121.55(19) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 121.61(19) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C17 118.98(19) . . ?
C24 C25 H25 120.5 . . ?
C17 C25 H25 120.5 . . ?
C34 C26 C30 119.06(17) . . ?
C34 C26 C27 132.38(18) . . ?
C30 C26 C27 108.51(16) . . ?
C34 C26 Zr1 122.60(14) . . ?
C30 C26 Zr1 76.38(10) . . ?
C27 C26 Zr1 69.21(10) . . ?
C28 C27 C26 105.22(16) . . ?
C28 C27 Si5 125.65(13) . . ?
C26 C27 Si5 125.28(14) . . ?
C28 C27 Zr1 73.04(10) . . ?
C26 C27 Zr1 77.62(11) . . ?
Si5 C27 Zr1 97.49(8) . . ?
C29 C28 C27 110.85(16) . . ?
C29 C28 Zr1 77.18(11) . . ?
C27 C28 Zr1 73.48(11) . . ?
C29 C28 H28 124.6 . . ?
C27 C28 H28 124.6 . . ?
Zr1 C28 H28 116.5 . . ?
C28 C29 C30 107.90(16) . . ?
C28 C29 Zr1 70.69(11) . . ?
C30 C29 Zr1 77.73(11) . . ?
C28 C29 H29 126.1 . . ?
C30 C29 H29 126.1 . . ?
Zr1 C29 H29 117.5 . . ?
C31 C30 C29 132.60(18) . . ?
C31 C30 C26 119.91(17) . . ?
C29 C30 C26 107.43(16) . . ?
C31 C30 Zr1 124.95(13) . . ?
C29 C30 Zr1 70.50(10) . . ?
C26 C30 Zr1 71.87(10) . . ?
C32 C31 C30 119.19(19) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 121.45(19) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 121.08(19) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C26 119.28(19) . . ?
C33 C34 H34 120.4 . . ?
C26 C34 H34 120.4 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 Zr2 C37 99.80(6) . . ?
N3 Zr2 C54 111.05(6) . . ?
C37 Zr2 C54 136.43(6) . . ?
N3 Zr2 C38 73.56(6) . . ?
C37 Zr2 C38 30.26(6) . . ?
C54 Zr2 C38 135.84(6) . . ?
N3 Zr2 C55 84.69(6) . . ?
C37 Zr2 C55 128.22(6) . . ?
C54 Zr2 C55 33.32(6) . . ?
C38 Zr2 C55 110.02(6) . . ?
N3 Zr2 C63 104.04(6) . . ?
C37 Zr2 C63 133.44(7) . . ?
C54 Zr2 C63 68.13(7) . . ?
C38 Zr2 C63 155.68(7) . . ?
C55 Zr2 C63 93.60(6) . . ?
N3 Zr2 C64 128.94(6) . . ?
C37 Zr2 C64 102.34(6) . . ?
C54 Zr2 C64 81.80(6) . . ?
C38 Zr2 C64 131.07(6) . . ?
C55 Zr2 C64 114.46(6) . . ?
C63 Zr2 C64 33.21(6) . . ?
N3 Zr2 C56 90.70(6) . . ?
C37 Zr2 C56 96.20(6) . . ?
C54 Zr2 C56 54.88(6) . . ?
C38 Zr2 C56 81.76(6) . . ?
C55 Zr2 C56 32.03(6) . . ?
C63 Zr2 C56 122.56(6) . . ?
C64 Zr2 C56 131.15(6) . . ?
N3 Zr2 C53 137.94(6) . . ?
C37 Zr2 C53 104.24(6) . . ?
C54 Zr2 C53 33.24(6) . . ?
C38 Zr2 C53 114.88(6) . . ?
C55 Zr2 C53 53.34(6) . . ?
C63 Zr2 C53 83.54(6) . . ?
C64 Zr2 C53 78.54(6) . . ?
C56 Zr2 C53 53.07(6) . . ?
N3 Zr2 C65 112.67(6) . . ?
C37 Zr2 C65 80.04(6) . . ?
C54 Zr2 C65 113.13(6) . . ?
C38 Zr2 C65 103.82(6) . . ?
C55 Zr2 C65 145.30(6) . . ?
C63 Zr2 C65 53.99(6) . . ?
C64 Zr2 C65 31.34(6) . . ?
C56 Zr2 C65 156.63(6) . . ?
C53 Zr2 C65 105.19(6) . . ?
N3 Zr2 C57 121.55(6) . . ?
C37 Zr2 C57 83.70(6) . . ?
C54 Zr2 C57 54.24(6) . . ?
C38 Zr2 C57 85.08(6) . . ?
C55 Zr2 C57 52.56(6) . . ?
C63 Zr2 C57 115.04(6) . . ?
C64 Zr2 C57 106.25(6) . . ?
C56 Zr2 C57 31.73(6) . . ?
C53 Zr2 C57 31.59(6) . . ?
C65 Zr2 C57 125.22(6) . . ?
N3 Zr2 C62 77.31(6) . . ?
C37 Zr2 C62 122.71(6) . . ?
C54 Zr2 C62 94.31(6) . . ?
C38 Zr2 C62 128.28(6) . . ?
C55 Zr2 C62 108.69(6) . . ?
C63 Zr2 C62 32.21(6) . . ?
C64 Zr2 C62 52.01(6) . . ?
C56 Zr2 C62 140.52(6) . . ?
C53 Zr2 C62 115.47(6) . . ?
C65 Zr2 C62 51.57(6) . . ?
C57 Zr2 C62 146.50(6) . . ?
C37 Si6 C43 106.72(10) . . ?
C37 Si6 C42 110.81(9) . . ?
C43 Si6 C42 108.80(11) . . ?
C37 Si6 C41 108.91(9) . . ?
C43 Si6 C41 109.51(10) . . ?
C42 Si6 C41 111.96(11) . . ?
C45 Si7 C46 111.00(11) . . ?
C45 Si7 C44 107.81(12) . . ?
C46 Si7 C44 105.57(11) . . ?
C45 Si7 C39 112.43(9) . . ?
C46 Si7 C39 110.53(10) . . ?
C44 Si7 C39 109.22(10) . . ?
N4 Si8 C47 110.00(9) . . ?
N4 Si8 C48 111.75(10) . . ?
C47 Si8 C48 110.11(11) . . ?
N4 Si8 C49 110.90(10) . . ?
C47 Si8 C49 106.18(11) . . ?
C48 Si8 C49 107.73(11) . . ?
N4 Si9 C51 114.65(9) . . ?
N4 Si9 C50 109.66(9) . . ?
C51 Si9 C50 109.19(12) . . ?
N4 Si9 C52 108.14(10) . . ?
C51 Si9 C52 107.98(11) . . ?
C50 Si9 C52 106.92(12) . . ?
C71 Si10 C54 113.59(10) . . ?
C71 Si10 C72 110.87(13) . . ?
C54 Si10 C72 107.89(10) . . ?
C71 Si10 C63 115.04(11) . . ?
C54 Si10 C63 96.57(8) . . ?
C72 Si10 C63 111.96(10) . . ?
C71 Si10 Zr2 140.73(10) . . ?
C54 Si10 Zr2 48.95(6) . . ?
C72 Si10 Zr2 108.26(9) . . ?
C63 Si10 Zr2 50.03(6) . . ?
C40 N3 Zr2 117.04(12) . . ?
C40 N4 Si8 117.03(12) . . ?
C40 N4 Si9 114.95(12) . . ?
Si8 N4 Si9 121.67(9) . . ?
C38 C37 Si6 133.17(16) . . ?
C38 C37 Zr2 80.20(12) . . ?
Si6 C37 Zr2 142.69(10) . . ?
C37 C38 C39 170.16(19) . . ?
C37 C38 Zr2 69.55(11) . . ?
C39 C38 Zr2 100.64(12) . . ?
C38 C39 C40 113.10(16) . . ?
C38 C39 Si7 117.57(13) . . ?
C40 C39 Si7 129.30(13) . . ?
N3 C40 N4 122.33(15) . . ?
N3 C40 C39 120.19(16) . . ?
N4 C40 C39 117.46(15) . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si7 C46 H46A 109.5 . . ?
Si7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si8 C49 H49A 109.5 . . ?
Si8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si9 C50 H50A 109.5 . . ?
Si9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C61 C53 C57 119.67(18) . . ?
C61 C53 C54 131.75(18) . . ?
C57 C53 C54 108.56(16) . . ?
C61 C53 Zr2 122.44(14) . . ?
C57 C53 Zr2 76.42(11) . . ?
C54 C53 Zr2 68.71(10) . . ?
C55 C54 C53 105.00(16) . . ?
C55 C54 Si10 124.29(14) . . ?
C53 C54 Si10 126.81(15) . . ?
C55 C54 Zr2 73.60(11) . . ?
C53 C54 Zr2 78.05(11) . . ?
Si10 C54 Zr2 96.44(8) . . ?
C56 C55 C54 111.21(17) . . ?
C56 C55 Zr2 77.27(11) . . ?
C54 C55 Zr2 73.08(11) . . ?
C56 C55 H55 124.4 . . ?
C54 C55 H55 124.4 . . ?
Zr2 C55 H55 116.9 . . ?
C55 C56 C57 107.65(17) . . ?
C55 C56 Zr2 70.69(11) . . ?
C57 C56 Zr2 77.65(11) . . ?
C55 C56 H56 126.2 . . ?
C57 C56 H56 126.2 . . ?
Zr2 C56 H56 117.5 . . ?
C58 C57 C56 133.08(19) . . ?
C58 C57 C53 119.41(19) . . ?
C56 C57 C53 107.44(16) . . ?
C58 C57 Zr2 124.91(14) . . ?
C56 C57 Zr2 70.62(10) . . ?
C53 C57 Zr2 71.98(10) . . ?
C59 C58 C57 119.2(2) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 121.6(2) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C61 C60 C59 121.4(2) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C53 118.7(2) . . ?
C60 C61 H61 120.7 . . ?
C53 C61 H61 120.7 . . ?
C70 C62 C66 118.71(18) . . ?
C70 C62 C63 131.60(19) . . ?
C66 C62 C63 109.68(16) . . ?
C70 C62 Zr2 121.82(13) . . ?
C66 C62 Zr2 77.01(11) . . ?
C63 C62 Zr2 67.91(10) . . ?
C64 C63 C62 104.42(17) . . ?
C64 C63 Si10 122.66(14) . . ?
C62 C63 Si10 129.17(15) . . ?
C64 C63 Zr2 73.54(11) . . ?
C62 C63 Zr2 79.88(11) . . ?
Si10 C63 Zr2 95.01(8) . . ?
C65 C64 C63 111.11(17) . . ?
C65 C64 Zr2 78.61(11) . . ?
C63 C64 Zr2 73.25(11) . . ?
C65 C64 H64 124.4 . . ?
C63 C64 H64 124.4 . . ?
Zr2 C64 H64 115.4 . . ?
C64 C65 C66 107.93(17) . . ?
C64 C65 Zr2 70.05(11) . . ?
C66 C65 Zr2 78.61(11) . . ?
C64 C65 H65 126.0 . . ?
C66 C65 H65 126.0 . . ?
Zr2 C65 H65 117.3 . . ?
C67 C66 C62 120.82(17) . . ?
C67 C66 C65 132.46(19) . . ?
C62 C66 C65 106.68(17) . . ?
C67 C66 Zr2 124.07(13) . . ?
C62 C66 Zr2 72.22(11) . . ?
C65 C66 Zr2 70.35(11) . . ?
C68 C67 C66 118.3(2) . . ?
C68 C67 H67 120.9 . . ?
C66 C67 H67 120.9 . . ?
C67 C68 C69 121.0(2) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 122.10(19) . . ?
C70 C69 H69 118.9 . . ?
C68 C69 H69 118.9 . . ?
C69 C70 C62 119.1(2) . . ?
C69 C70 H70 120.5 . . ?
C62 C70 H70 120.5 . . ?
Si10 C71 H71A 109.5 . . ?
Si10 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si10 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 Si3 N2 C4 -5.12(16) . . . . ?
C11 Si3 N2 C4 111.28(15) . . . . ?
C12 Si3 N2 C4 -128.40(14) . . . . ?
C13 Si3 N2 Si4 -155.36(11) . . . . ?
C11 Si3 N2 Si4 -38.96(14) . . . . ?
C12 Si3 N2 Si4 81.36(13) . . . . ?
C15 Si4 N2 C4 -69.85(15) . . . . ?
C14 Si4 N2 C4 52.17(15) . . . . ?
C16 Si4 N2 C4 167.76(13) . . . . ?
C15 Si4 N2 Si3 80.62(13) . . . . ?
C14 Si4 N2 Si3 -157.37(11) . . . . ?
C16 Si4 N2 Si3 -41.78(13) . . . . ?
C7 Si1 C1 C2 166.0(2) . . . . ?
C6 Si1 C1 C2 48.0(2) . . . . ?
C5 Si1 C1 C2 -69.7(2) . . . . ?
C7 Si1 C1 Zr1 -47.62(17) . . . . ?
C6 Si1 C1 Zr1 -165.69(14) . . . . ?
C5 Si1 C1 Zr1 76.68(16) . . . . ?
Si1 C1 C2 Zr1 158.6(2) . . . . ?
Zr1 C2 C3 C4 -33.48(17) . . . . ?
Zr1 C2 C3 Si2 147.00(10) . . . . ?
C8 Si2 C3 C2 -154.42(16) . . . . ?
C9 Si2 C3 C2 81.62(17) . . . . ?
C10 Si2 C3 C2 -34.9(2) . . . . ?
C8 Si2 C3 C4 26.2(2) . . . . ?
C9 Si2 C3 C4 -97.79(19) . . . . ?
C10 Si2 C3 C4 145.7(2) . . . . ?
Zr1 N1 C4 N2 -169.69(12) . . . . ?
Zr1 N1 C4 C3 10.8(2) . . . . ?
Si3 N2 C4 N1 -100.88(18) . . . . ?
Si4 N2 C4 N1 51.6(2) . . . . ?
Si3 N2 C4 C3 78.61(19) . . . . ?
Si4 N2 C4 C3 -128.96(15) . . . . ?
C2 C3 C4 N1 21.2(2) . . . . ?
Si2 C3 C4 N1 -159.38(15) . . . . ?
C2 C3 C4 N2 -158.31(16) . . . . ?
Si2 C3 C4 N2 21.1(3) . . . . ?
C25 C17 C18 C19 176.6(2) . . . . ?
C21 C17 C18 C19 -2.7(2) . . . . ?
Zr1 C17 C18 C19 -69.68(12) . . . . ?
C25 C17 C18 Si5 -24.7(3) . . . . ?
C21 C17 C18 Si5 155.92(15) . . . . ?
Zr1 C17 C18 Si5 88.98(15) . . . . ?
C25 C17 C18 Zr1 -113.7(2) . . . . ?
C21 C17 C18 Zr1 66.94(13) . . . . ?
C36 Si5 C18 C19 -179.22(15) . . . . ?
C35 Si5 C18 C19 -53.05(18) . . . . ?
C27 Si5 C18 C19 64.45(17) . . . . ?
C36 Si5 C18 C17 25.4(2) . . . . ?
C35 Si5 C18 C17 151.56(17) . . . . ?
C27 Si5 C18 C17 -90.95(17) . . . . ?
C36 Si5 C18 Zr1 105.88(10) . . . . ?
C35 Si5 C18 Zr1 -127.94(9) . . . . ?
C27 Si5 C18 Zr1 -10.44(8) . . . . ?
C17 C18 C19 C20 3.7(2) . . . . ?
Si5 C18 C19 C20 -156.81(14) . . . . ?
Zr1 C18 C19 C20 -69.46(14) . . . . ?
C17 C18 C19 Zr1 73.16(12) . . . . ?
Si5 C18 C19 Zr1 -87.35(13) . . . . ?
C18 C19 C20 C21 -3.3(2) . . . . ?
Zr1 C19 C20 C21 -69.72(13) . . . . ?
C18 C19 C20 Zr1 66.47(13) . . . . ?
C25 C17 C21 C22 -0.1(3) . . . . ?
C18 C17 C21 C22 179.33(17) . . . . ?
Zr1 C17 C21 C22 -118.86(17) . . . . ?
C25 C17 C21 C20 -178.59(17) . . . . ?
C18 C17 C21 C20 0.9(2) . . . . ?
Zr1 C17 C21 C20 62.69(13) . . . . ?
C25 C17 C21 Zr1 118.72(17) . . . . ?
C18 C17 C21 Zr1 -61.81(13) . . . . ?
C19 C20 C21 C22 -176.8(2) . . . . ?
Zr1 C20 C21 C22 118.4(2) . . . . ?
C19 C20 C21 C17 1.4(2) . . . . ?
Zr1 C20 C21 C17 -63.43(13) . . . . ?
C19 C20 C21 Zr1 64.84(13) . . . . ?
C17 C21 C22 C23 0.1(3) . . . . ?
C20 C21 C22 C23 178.2(2) . . . . ?
Zr1 C21 C22 C23 -87.9(2) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C17 -0.2(3) . . . . ?
C21 C17 C25 C24 0.1(3) . . . . ?
C18 C17 C25 C24 -179.2(2) . . . . ?
Zr1 C17 C25 C24 92.0(2) . . . . ?
C34 C26 C27 C28 176.0(2) . . . . ?
C30 C26 C27 C28 -1.4(2) . . . . ?
Zr1 C26 C27 C28 -68.33(12) . . . . ?
C34 C26 C27 Si5 -25.2(3) . . . . ?
C30 C26 C27 Si5 157.35(14) . . . . ?
Zr1 C26 C27 Si5 90.47(14) . . . . ?
C34 C26 C27 Zr1 -115.7(2) . . . . ?
C30 C26 C27 Zr1 66.88(13) . . . . ?
C36 Si5 C27 C28 -33.2(2) . . . . ?
C35 Si5 C27 C28 -156.29(17) . . . . ?
C18 Si5 C27 C28 85.06(17) . . . . ?
C36 Si5 C27 C26 172.21(16) . . . . ?
C35 Si5 C27 C26 49.15(19) . . . . ?
C18 Si5 C27 C26 -69.51(17) . . . . ?
C36 Si5 C27 Zr1 -107.69(9) . . . . ?
C35 Si5 C27 Zr1 129.25(10) . . . . ?
C18 Si5 C27 Zr1 10.59(8) . . . . ?
C26 C27 C28 C29 2.8(2) . . . . ?
Si5 C27 C28 C29 -155.93(14) . . . . ?
Zr1 C27 C28 C29 -68.86(14) . . . . ?
C26 C27 C28 Zr1 71.62(13) . . . . ?
Si5 C27 C28 Zr1 -87.07(14) . . . . ?
C27 C28 C29 C30 -3.0(2) . . . . ?
Zr1 C28 C29 C30 -69.52(13) . . . . ?
C27 C28 C29 Zr1 66.50(13) . . . . ?
C28 C29 C30 C31 -175.2(2) . . . . ?
Zr1 C29 C30 C31 120.0(2) . . . . ?
C28 C29 C30 C26 2.0(2) . . . . ?
Zr1 C29 C30 C26 -62.80(13) . . . . ?
C28 C29 C30 Zr1 64.80(13) . . . . ?
C34 C26 C30 C31 -0.5(3) . . . . ?
C27 C26 C30 C31 177.32(17) . . . . ?
Zr1 C26 C30 C31 -120.47(17) . . . . ?
C34 C26 C30 C29 -178.12(17) . . . . ?
C27 C26 C30 C29 -0.3(2) . . . . ?
Zr1 C26 C30 C29 61.90(13) . . . . ?
C34 C26 C30 Zr1 119.97(18) . . . . ?
C27 C26 C30 Zr1 -62.21(13) . . . . ?
C29 C30 C31 C32 176.1(2) . . . . ?
C26 C30 C31 C32 -0.8(3) . . . . ?
Zr1 C30 C31 C32 -88.8(2) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C26 -1.2(3) . . . . ?
C30 C26 C34 C33 1.5(3) . . . . ?
C27 C26 C34 C33 -175.7(2) . . . . ?
Zr1 C26 C34 C33 93.5(2) . . . . ?
C47 Si8 N4 C40 5.95(16) . . . . ?
C48 Si8 N4 C40 128.57(14) . . . . ?
C49 Si8 N4 C40 -111.21(15) . . . . ?
C47 Si8 N4 Si9 156.54(11) . . . . ?
C48 Si8 N4 Si9 -80.83(13) . . . . ?
C49 Si8 N4 Si9 39.38(14) . . . . ?
C51 Si9 N4 C40 74.48(16) . . . . ?
C50 Si9 N4 C40 -48.75(16) . . . . ?
C52 Si9 N4 C40 -165.01(14) . . . . ?
C51 Si9 N4 Si8 -76.68(14) . . . . ?
C50 Si9 N4 Si8 160.09(11) . . . . ?
C52 Si9 N4 Si8 43.83(14) . . . . ?
C43 Si6 C37 C38 -42.9(2) . . . . ?
C42 Si6 C37 C38 75.4(2) . . . . ?
C41 Si6 C37 C38 -161.0(2) . . . . ?
C43 Si6 C37 Zr2 169.30(15) . . . . ?
C42 Si6 C37 Zr2 -72.40(18) . . . . ?
C41 Si6 C37 Zr2 51.17(18) . . . . ?
Si6 C37 C38 Zr2 -160.9(2) . . . . ?
Zr2 C38 C39 C40 39.60(17) . . . . ?
Zr2 C38 C39 Si7 -138.53(10) . . . . ?
C45 Si7 C39 C38 157.84(16) . . . . ?
C46 Si7 C39 C38 -77.51(17) . . . . ?
C44 Si7 C39 C38 38.21(19) . . . . ?
C45 Si7 C39 C40 -19.9(2) . . . . ?
C46 Si7 C39 C40 104.72(18) . . . . ?
C44 Si7 C39 C40 -139.56(18) . . . . ?
Zr2 N3 C40 N4 175.82(13) . . . . ?
Zr2 N3 C40 C39 -2.8(2) . . . . ?
Si8 N4 C40 N3 107.70(18) . . . . ?
Si9 N4 C40 N3 -44.9(2) . . . . ?
Si8 N4 C40 C39 -73.65(19) . . . . ?
Si9 N4 C40 C39 133.80(14) . . . . ?
C38 C39 C40 N3 -31.0(3) . . . . ?
Si7 C39 C40 N3 146.90(16) . . . . ?
C38 C39 C40 N4 150.36(17) . . . . ?
Si7 C39 C40 N4 -31.8(3) . . . . ?
C61 C53 C54 C55 -175.7(2) . . . . ?
C57 C53 C54 C55 2.5(2) . . . . ?
Zr2 C53 C54 C55 69.18(12) . . . . ?
C61 C53 C54 Si10 26.0(3) . . . . ?
C57 C53 C54 Si10 -155.76(15) . . . . ?
Zr2 C53 C54 Si10 -89.12(15) . . . . ?
C61 C53 C54 Zr2 115.1(2) . . . . ?
C57 C53 C54 Zr2 -66.63(14) . . . . ?
C71 Si10 C54 C55 147.76(18) . . . . ?
C72 Si10 C54 C55 24.4(2) . . . . ?
C63 Si10 C54 C55 -91.22(17) . . . . ?
Zr2 Si10 C54 C55 -74.51(16) . . . . ?
C71 Si10 C54 C53 -57.8(2) . . . . ?
C72 Si10 C54 C53 178.81(17) . . . . ?
C63 Si10 C54 C53 63.16(18) . . . . ?
Zr2 Si10 C54 C53 79.87(17) . . . . ?
C71 Si10 C54 Zr2 -137.72(11) . . . . ?
C72 Si10 C54 Zr2 98.94(10) . . . . ?
C63 Si10 C54 Zr2 -16.71(9) . . . . ?
C53 C54 C55 C56 -3.8(2) . . . . ?
Si10 C54 C55 C56 155.19(15) . . . . ?
Zr2 C54 C55 C56 68.59(14) . . . . ?
C53 C54 C55 Zr2 -72.40(13) . . . . ?
Si10 C54 C55 Zr2 86.60(14) . . . . ?
C54 C55 C56 C57 3.6(2) . . . . ?
Zr2 C55 C56 C57 69.56(14) . . . . ?
C54 C55 C56 Zr2 -65.94(14) . . . . ?
C55 C56 C57 C58 175.0(2) . . . . ?
Zr2 C56 C57 C58 -120.1(2) . . . . ?
C55 C56 C57 C53 -1.9(2) . . . . ?
Zr2 C56 C57 C53 62.99(13) . . . . ?
C55 C56 C57 Zr2 -64.86(13) . . . . ?
C61 C53 C57 C58 0.7(3) . . . . ?
C54 C53 C57 C58 -177.87(18) . . . . ?
Zr2 C53 C57 C58 120.50(18) . . . . ?
C61 C53 C57 C56 178.07(17) . . . . ?
C54 C53 C57 C56 -0.5(2) . . . . ?
Zr2 C53 C57 C56 -62.10(13) . . . . ?
C61 C53 C57 Zr2 -119.84(18) . . . . ?
C54 C53 C57 Zr2 61.63(13) . . . . ?
C56 C57 C58 C59 -176.0(2) . . . . ?
C53 C57 C58 C59 0.6(3) . . . . ?
Zr2 C57 C58 C59 88.3(2) . . . . ?
C57 C58 C59 C60 -0.9(3) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C59 C60 C61 C53 1.4(3) . . . . ?
C57 C53 C61 C60 -1.6(3) . . . . ?
C54 C53 C61 C60 176.5(2) . . . . ?
Zr2 C53 C61 C60 -94.0(2) . . . . ?
C70 C62 C63 C64 -176.4(2) . . . . ?
C66 C62 C63 C64 3.7(2) . . . . ?
Zr2 C62 C63 C64 69.94(12) . . . . ?
C70 C62 C63 Si10 25.4(3) . . . . ?
C66 C62 C63 Si10 -154.48(15) . . . . ?
Zr2 C62 C63 Si10 -88.23(15) . . . . ?
C70 C62 C63 Zr2 113.6(2) . . . . ?
C66 C62 C63 Zr2 -66.25(14) . . . . ?
C71 Si10 C63 C64 62.70(19) . . . . ?
C54 Si10 C63 C64 -57.21(17) . . . . ?
C72 Si10 C63 C64 -169.54(16) . . . . ?
Zr2 Si10 C63 C64 -73.64(15) . . . . ?
C71 Si10 C63 C62 -142.64(18) . . . . ?
C54 Si10 C63 C62 97.46(18) . . . . ?
C72 Si10 C63 C62 -14.9(2) . . . . ?
Zr2 Si10 C63 C62 81.03(17) . . . . ?
C71 Si10 C63 Zr2 136.34(11) . . . . ?
C54 Si10 C63 Zr2 16.43(8) . . . . ?
C72 Si10 C63 Zr2 -95.90(11) . . . . ?
C62 C63 C64 C65 -4.3(2) . . . . ?
Si10 C63 C64 C65 155.63(14) . . . . ?
Zr2 C63 C64 C65 70.29(14) . . . . ?
C62 C63 C64 Zr2 -74.63(13) . . . . ?
Si10 C63 C64 Zr2 85.34(13) . . . . ?
C63 C64 C65 C66 3.4(2) . . . . ?
Zr2 C64 C65 C66 70.22(13) . . . . ?
C63 C64 C65 Zr2 -66.86(14) . . . . ?
C70 C62 C66 C67 0.2(3) . . . . ?
C63 C62 C66 C67 -179.92(17) . . . . ?
Zr2 C62 C66 C67 119.58(18) . . . . ?
C70 C62 C66 C65 178.31(17) . . . . ?
C63 C62 C66 C65 -1.8(2) . . . . ?
Zr2 C62 C66 C65 -62.31(13) . . . . ?
C70 C62 C66 Zr2 -119.38(17) . . . . ?
C63 C62 C66 Zr2 60.50(13) . . . . ?
C64 C65 C66 C67 176.9(2) . . . . ?
Zr2 C65 C66 C67 -118.7(2) . . . . ?
C64 C65 C66 C62 -0.9(2) . . . . ?
Zr2 C65 C66 C62 63.55(13) . . . . ?
C64 C65 C66 Zr2 -64.47(13) . . . . ?
C62 C66 C67 C68 -0.2(3) . . . . ?
C65 C66 C67 C68 -177.8(2) . . . . ?
Zr2 C66 C67 C68 88.3(2) . . . . ?
C66 C67 C68 C69 0.1(3) . . . . ?
C67 C68 C69 C70 0.1(3) . . . . ?
C68 C69 C70 C62 -0.1(3) . . . . ?
C66 C62 C70 C69 0.0(3) . . . . ?
C63 C62 C70 C69 -179.9(2) . . . . ?
Zr2 C62 C70 C69 -92.2(2) . . . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_AX2260
_database_code_depnum_ccdc_archive 'CCDC 2244178'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H50 N2 Si3 Zr'
_chemical_formula_weight         686.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   41.5540(10)
_cell_length_b                   9.2325(2)
_cell_length_c                   42.1437(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.6390(10)
_cell_angle_gamma                90
_cell_volume                     14696.2(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      66.62

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             5792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.574
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            108053
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         66.688
_diffrn_reflns_theta_full        66.688
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12975
_reflns_number_gt                11786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+14.1663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12975
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15258(5) 0.2183(2) 0.15816(5) 0.0240(4) Uani 1 1 d . . . . .
C2 C 0.12003(5) 0.1527(2) 0.14171(5) 0.0242(4) Uani 1 1 d . . . . .
C3 C 0.09745(5) 0.1163(2) 0.15756(5) 0.0264(4) Uani 1 1 d . . . . .
C4 C 0.07698(6) 0.0790(2) 0.16984(6) 0.0317(4) Uani 1 1 d . . . . .
C5 C 0.20345(5) 0.3081(2) 0.14728(6) 0.0307(4) Uani 1 1 d . . . . .
H5 H 0.217261 0.310149 0.173192 0.037 Uiso 1 1 calc R U . . .
C6 C 0.22693(6) 0.2446(3) 0.13108(8) 0.0462(6) Uani 1 1 d . . . . .
H6A H 0.234740 0.147547 0.140586 0.069 Uiso 1 1 calc R U . . .
H6B H 0.247633 0.307016 0.136507 0.069 Uiso 1 1 calc R U . . .
H6C H 0.213534 0.238377 0.105700 0.069 Uiso 1 1 calc R U . . .
C7 C 0.19221(7) 0.4617(3) 0.13479(7) 0.0429(5) Uani 1 1 d . . . . .
H7A H 0.180184 0.462813 0.109247 0.064 Uiso 1 1 calc R U . . .
H7B H 0.213145 0.524209 0.142505 0.064 Uiso 1 1 calc R U . . .
H7C H 0.176024 0.497189 0.144569 0.064 Uiso 1 1 calc R U . . .
C8 C 0.19673(6) 0.1816(3) 0.21707(6) 0.0392(5) Uani 1 1 d . . . . .
H8 H 0.208590 0.136137 0.203204 0.047 Uiso 1 1 calc R U . . .
C9 C 0.22494(8) 0.2675(4) 0.24647(7) 0.0605(8) Uani 1 1 d . . . . .
H9A H 0.234129 0.344432 0.236498 0.091 Uiso 1 1 calc R U . . .
H9B H 0.244327 0.202702 0.260549 0.091 Uiso 1 1 calc R U . . .
H9C H 0.214492 0.310620 0.261249 0.091 Uiso 1 1 calc R U . . .
C10 C 0.18246(8) 0.0584(3) 0.23175(7) 0.0507(6) Uani 1 1 d . . . . .
H10A H 0.173632 0.097886 0.248206 0.076 Uiso 1 1 calc R U . . .
H10B H 0.201472 -0.011079 0.243851 0.076 Uiso 1 1 calc R U . . .
H10C H 0.163112 0.009528 0.212602 0.076 Uiso 1 1 calc R U . . .
C11 C 0.17803(8) 0.5742(3) 0.22271(8) 0.0539(7) Uani 1 1 d . . . . .
H11A H 0.197109 0.548784 0.245295 0.081 Uiso 1 1 calc R U . . .
H11B H 0.164818 0.657155 0.225638 0.081 Uiso 1 1 calc R U . . .
H11C H 0.188177 0.599382 0.206197 0.081 Uiso 1 1 calc R U . . .
C12 C 0.13304(8) 0.3582(3) 0.24001(7) 0.0556(7) Uani 1 1 d . . . . .
H12A H 0.116481 0.276912 0.231449 0.083 Uiso 1 1 calc R U . . .
H12B H 0.121335 0.439508 0.245864 0.083 Uiso 1 1 calc R U . . .
H12C H 0.153771 0.328249 0.260868 0.083 Uiso 1 1 calc R U . . .
C13 C 0.10854(7) 0.4819(3) 0.16688(7) 0.0466(6) Uani 1 1 d . . . . .
H13A H 0.115829 0.506770 0.148233 0.070 Uiso 1 1 calc R U . . .
H13B H 0.098838 0.568029 0.173342 0.070 Uiso 1 1 calc R U . . .
H13C H 0.090406 0.406053 0.158663 0.070 Uiso 1 1 calc R U . . .
C14 C 0.06048(9) -0.1787(3) 0.20319(9) 0.0618(8) Uani 1 1 d . . . . .
H14A H 0.059949 -0.238528 0.183778 0.093 Uiso 1 1 calc R U . . .
H14B H 0.044042 -0.218557 0.212161 0.093 Uiso 1 1 calc R U . . .
H14C H 0.084507 -0.178127 0.221845 0.093 Uiso 1 1 calc R U . . .
C15 C 0.04899(7) 0.1219(3) 0.22505(7) 0.0503(6) Uani 1 1 d . . . . .
H15A H 0.072856 0.117054 0.243914 0.075 Uiso 1 1 calc R U . . .
H15B H 0.031834 0.085055 0.233465 0.075 Uiso 1 1 calc R U . . .
H15C H 0.043274 0.222648 0.217473 0.075 Uiso 1 1 calc R U . . .
C16 C 0.00097(6) 0.0112(3) 0.15262(7) 0.0477(6) Uani 1 1 d . . . . .
H16A H -0.005549 0.110361 0.144017 0.072 Uiso 1 1 calc R U . . .
H16B H -0.015419 -0.024449 0.162129 0.072 Uiso 1 1 calc R U . . .
H16C H -0.000323 -0.051397 0.133348 0.072 Uiso 1 1 calc R U . . .
C17 C 0.16374(5) -0.1840(2) 0.10275(6) 0.0282(4) Uani 1 1 d . . . . .
C18 C 0.12600(5) -0.1988(2) 0.08417(5) 0.0269(4) Uani 1 1 d . . . . .
C19 C 0.11248(5) -0.1812(2) 0.10984(5) 0.0280(4) Uani 1 1 d . . . . .
H19 H 0.088092 -0.185889 0.105234 0.034 Uiso 1 1 calc R U . . .
C20 C 0.13986(5) -0.1561(2) 0.14282(5) 0.0291(4) Uani 1 1 d . . . . .
H20 H 0.137204 -0.139547 0.163849 0.035 Uiso 1 1 calc R U . . .
C21 C 0.17231(5) -0.1600(2) 0.13918(6) 0.0295(4) Uani 1 1 d . . . . .
C22 C 0.20821(6) -0.1490(2) 0.16372(6) 0.0374(5) Uani 1 1 d . . . . .
H22 H 0.213958 -0.134455 0.187792 0.045 Uiso 1 1 calc R U . . .
C23 C 0.23431(6) -0.1595(3) 0.15218(7) 0.0429(6) Uani 1 1 d . . . . .
H23 H 0.258391 -0.154207 0.168486 0.052 Uiso 1 1 calc R U . . .
C24 C 0.22606(6) -0.1783(3) 0.11630(7) 0.0429(6) Uani 1 1 d . . . . .
H24 H 0.244828 -0.182901 0.109036 0.052 Uiso 1 1 calc R U . . .
C25 C 0.19202(6) -0.1900(2) 0.09179(7) 0.0352(5) Uani 1 1 d . . . . .
H25 H 0.187159 -0.202013 0.067835 0.042 Uiso 1 1 calc R U . . .
C26 C 0.08471(6) 0.1434(2) 0.05025(5) 0.0317(4) Uani 1 1 d . . . . .
C27 C 0.10353(5) 0.0381(2) 0.03941(5) 0.0289(4) Uani 1 1 d . . . . .
C28 C 0.13564(6) 0.1075(2) 0.04318(5) 0.0344(5) Uani 1 1 d . . . . .
H28 H 0.153229 0.064802 0.037301 0.041 Uiso 1 1 calc R U . . .
C29 C 0.13760(7) 0.2468(3) 0.05670(6) 0.0386(5) Uani 1 1 d . . . . .
H29 H 0.156752 0.312567 0.062159 0.046 Uiso 1 1 calc R U . . .
C30 C 0.10592(7) 0.2728(2) 0.06086(6) 0.0376(5) Uani 1 1 d . . . . .
C31 C 0.09338(8) 0.3940(3) 0.07331(7) 0.0526(7) Uani 1 1 d . . . . .
H31 H 0.107060 0.480078 0.080547 0.063 Uiso 1 1 calc R U . . .
C32 C 0.06137(9) 0.3833(4) 0.07455(8) 0.0656(9) Uani 1 1 d . . . . .
H32 H 0.052625 0.464275 0.082458 0.079 Uiso 1 1 calc R U . . .
C33 C 0.04072(7) 0.2577(4) 0.06465(8) 0.0623(9) Uani 1 1 d . . . . .
H33 H 0.018552 0.255418 0.066174 0.075 Uiso 1 1 calc R U . . .
C34 C 0.05173(6) 0.1384(3) 0.05287(6) 0.0434(6) Uani 1 1 d . . . . .
H34 H 0.037591 0.053390 0.046505 0.052 Uiso 1 1 calc R U . . .
C35 C 0.05215(6) -0.2274(3) 0.02397(6) 0.0414(5) Uani 1 1 d . . . . .
H35A H 0.036761 -0.185626 0.001314 0.062 Uiso 1 1 calc R U . . .
H35B H 0.043861 -0.197263 0.041582 0.062 Uiso 1 1 calc R U . . .
H35C H 0.051516 -0.333314 0.022222 0.062 Uiso 1 1 calc R U . . .
C36 C 0.11651(8) -0.2416(3) 0.00717(7) 0.0489(6) Uani 1 1 d . . . . .
H36A H 0.100224 -0.222016 -0.017114 0.073 Uiso 1 1 calc R U . . .
H36B H 0.119319 -0.346474 0.010877 0.073 Uiso 1 1 calc R U . . .
H36C H 0.139582 -0.197761 0.012082 0.073 Uiso 1 1 calc R U . . .
C37 C 0.88774(5) 0.6036(2) 0.13900(5) 0.0204(4) Uani 1 1 d . . . . .
C38 C 0.88626(5) 0.6661(2) 0.10887(5) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.91400(5) 0.6901(2) 0.09896(5) 0.0235(4) Uani 1 1 d . . . . .
C40 C 0.93607(5) 0.7131(2) 0.08764(5) 0.0311(4) Uani 1 1 d . . . . .
C41 C 0.84928(5) 0.5204(2) 0.16731(5) 0.0230(4) Uani 1 1 d . . . . .
H41 H 0.871055 0.515377 0.189708 0.028 Uiso 1 1 calc R U . . .
C42 C 0.84046(5) 0.3675(2) 0.15273(6) 0.0304(4) Uani 1 1 d . . . . .
H42A H 0.818222 0.368657 0.131613 0.046 Uiso 1 1 calc R U . . .
H42B H 0.837924 0.304139 0.170215 0.046 Uiso 1 1 calc R U . . .
H42C H 0.859550 0.331167 0.146991 0.046 Uiso 1 1 calc R U . . .
C43 C 0.81966(5) 0.5848(2) 0.17513(6) 0.0319(4) Uani 1 1 d . . . . .
H43A H 0.826771 0.680816 0.185662 0.048 Uiso 1 1 calc R U . . .
H43B H 0.814944 0.521511 0.191368 0.048 Uiso 1 1 calc R U . . .
H43C H 0.798190 0.593658 0.153389 0.048 Uiso 1 1 calc R U . . .
C44 C 0.93085(5) 0.6287(2) 0.19899(5) 0.0262(4) Uani 1 1 d . . . . .
H44 H 0.909643 0.677069 0.199735 0.031 Uiso 1 1 calc R U . . .
C45 C 0.94720(6) 0.5344(3) 0.23149(5) 0.0367(5) Uani 1 1 d . . . . .
H45A H 0.930279 0.459158 0.230810 0.055 Uiso 1 1 calc R U . . .
H45B H 0.953020 0.594442 0.252332 0.055 Uiso 1 1 calc R U . . .
H45C H 0.968804 0.488834 0.232238 0.055 Uiso 1 1 calc R U . . .
C46 C 0.95613(6) 0.7481(2) 0.19881(6) 0.0366(5) Uani 1 1 d . . . . .
H46A H 0.978451 0.704812 0.200879 0.055 Uiso 1 1 calc R U . . .
H46B H 0.960725 0.813619 0.218520 0.055 Uiso 1 1 calc R U . . .
H46C H 0.945446 0.802570 0.176904 0.055 Uiso 1 1 calc R U . . .
C47 C 0.94529(6) 0.2429(2) 0.18778(6) 0.0339(5) Uani 1 1 d . . . . .
H47A H 0.964521 0.259687 0.210858 0.051 Uiso 1 1 calc R U . . .
H47B H 0.950056 0.154250 0.177702 0.051 Uiso 1 1 calc R U . . .
H47C H 0.922873 0.232576 0.190066 0.051 Uiso 1 1 calc R U . . .
C48 C 0.98803(5) 0.4574(3) 0.16600(6) 0.0331(5) Uani 1 1 d . . . . .
H48A H 0.986831 0.545390 0.152547 0.050 Uiso 1 1 calc R U . . .
H48B H 0.999379 0.379865 0.158468 0.050 Uiso 1 1 calc R U . . .
H48C H 1.001877 0.476812 0.190894 0.050 Uiso 1 1 calc R U . . .
C49 C 0.91852(5) 0.3333(2) 0.11293(5) 0.0309(4) Uani 1 1 d . . . . .
H49A H 0.894217 0.306842 0.108661 0.046 Uiso 1 1 calc R U . . .
H49B H 0.930817 0.248137 0.109543 0.046 Uiso 1 1 calc R U . . .
H49C H 0.918051 0.409623 0.096580 0.046 Uiso 1 1 calc R U . . .
C50 C 1.01237(6) 0.6894(3) 0.09824(7) 0.0473(6) Uani 1 1 d . . . . .
H50A H 1.019526 0.758019 0.117726 0.071 Uiso 1 1 calc R U . . .
H50B H 1.028328 0.698504 0.086562 0.071 Uiso 1 1 calc R U . . .
H50C H 1.013569 0.590521 0.107092 0.071 Uiso 1 1 calc R U . . .
C51 C 0.95290(9) 0.5982(4) 0.02979(8) 0.0628(8) Uani 1 1 d . . . . .
H51A H 0.954035 0.499630 0.038843 0.094 Uiso 1 1 calc R U . . .
H51B H 0.969042 0.606486 0.018308 0.094 Uiso 1 1 calc R U . . .
H51C H 0.928668 0.619033 0.012895 0.094 Uiso 1 1 calc R U . . .
C52 C 0.96383(7) 0.9167(3) 0.04903(7) 0.0481(6) Uani 1 1 d . . . . .
H52A H 0.939107 0.941557 0.034379 0.072 Uiso 1 1 calc R U . . .
H52B H 0.977639 0.921549 0.035049 0.072 Uiso 1 1 calc R U . . .
H52C H 0.973535 0.985418 0.068471 0.072 Uiso 1 1 calc R U . . .
C53 C 0.82606(5) 1.0142(2) 0.12047(5) 0.0267(4) Uani 1 1 d . . . . .
C54 C 0.82322(6) 1.0290(2) 0.08542(5) 0.0297(4) Uani 1 1 d . . . . .
C55 C 0.85793(6) 1.0046(2) 0.08777(5) 0.0295(4) Uani 1 1 d . . . . .
H55 H 0.864172 1.007159 0.068510 0.035 Uiso 1 1 calc R U . . .
C56 C 0.88167(5) 0.9765(2) 0.12229(5) 0.0276(4) Uani 1 1 d . . . . .
H56 H 0.906177 0.955595 0.130150 0.033 Uiso 1 1 calc R U . . .
C57 C 0.86269(5) 0.9846(2) 0.14340(5) 0.0252(4) Uani 1 1 d . . . . .
C58 C 0.87309(5) 0.9713(2) 0.17993(5) 0.0292(4) Uani 1 1 d . . . . .
H58 H 0.897200 0.954731 0.195128 0.035 Uiso 1 1 calc R U . . .
C59 C 0.84831(6) 0.9824(2) 0.19298(6) 0.0340(5) Uani 1 1 d . . . . .
H59 H 0.855255 0.974122 0.217422 0.041 Uiso 1 1 calc R U . . .
C60 C 0.81201(6) 1.0064(2) 0.17044(6) 0.0355(5) Uani 1 1 d . . . . .
H60 H 0.795126 1.011949 0.180163 0.043 Uiso 1 1 calc R U . . .
C61 C 0.80096(6) 1.0214(2) 0.13537(6) 0.0323(5) Uani 1 1 d . . . . .
H61 H 0.776601 1.036738 0.120853 0.039 Uiso 1 1 calc R U . . .
C62 C 0.80304(5) 0.6915(2) 0.03941(5) 0.0245(4) Uani 1 1 d . . . . .
C63 C 0.78160(5) 0.7983(2) 0.04646(5) 0.0251(4) Uani 1 1 d . . . . .
C64 C 0.76923(5) 0.7289(2) 0.06953(5) 0.0263(4) Uani 1 1 d . . . . .
H64 H 0.754043 0.772733 0.078475 0.032 Uiso 1 1 calc R U . . .
C65 C 0.78240(5) 0.5880(2) 0.07722(5) 0.0257(4) Uani 1 1 d . . . . .
H65 H 0.778094 0.521839 0.092274 0.031 Uiso 1 1 calc R U . . .
C66 C 0.80342(5) 0.5612(2) 0.05847(5) 0.0235(4) Uani 1 1 d . . . . .
C67 C 0.82367(5) 0.4401(2) 0.05706(5) 0.0308(4) Uani 1 1 d . . . . .
H67 H 0.823920 0.353878 0.069458 0.037 Uiso 1 1 calc R U . . .
C68 C 0.84285(6) 0.4495(3) 0.03753(6) 0.0378(5) Uani 1 1 d . . . . .
H68 H 0.856326 0.368394 0.036273 0.045 Uiso 1 1 calc R U . . .
C69 C 0.84307(6) 0.5771(3) 0.01920(6) 0.0400(5) Uani 1 1 d . . . . .
H69 H 0.856883 0.580173 0.006056 0.048 Uiso 1 1 calc R U . . .
C70 C 0.82397(6) 0.6960(3) 0.01988(5) 0.0339(5) Uani 1 1 d . . . . .
H70 H 0.824586 0.781059 0.007462 0.041 Uiso 1 1 calc R U . . .
C71 C 0.74242(7) 1.0824(3) 0.04443(7) 0.0564(8) Uani 1 1 d . . . . .
H71A H 0.722816 1.074050 0.021254 0.085 Uiso 1 1 calc R U . . .
H71B H 0.746869 1.184924 0.050821 0.085 Uiso 1 1 calc R U . . .
H71C H 0.736249 1.032007 0.061593 0.085 Uiso 1 1 calc R U . . .
C72 C 0.79123(9) 1.0652(3) 0.00604(6) 0.0595(8) Uani 1 1 d . . . . .
H72A H 0.814684 1.033058 0.008654 0.089 Uiso 1 1 calc R U . . .
H72B H 0.790227 1.171271 0.005287 0.089 Uiso 1 1 calc R U . . .
H72C H 0.773127 1.025974 -0.015668 0.089 Uiso 1 1 calc R U . . .
N1 N 0.17311(4) 0.21143(18) 0.13912(4) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.16778(5) 0.2746(2) 0.19275(4) 0.0297(4) Uani 1 1 d . . . . .
N3 N 0.85658(4) 0.61729(17) 0.14363(4) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.91826(4) 0.54208(18) 0.16625(4) 0.0217(3) Uani 1 1 d . . . . .
Si1 Si 0.14736(2) 0.41549(7) 0.20543(2) 0.03628(14) Uani 1 1 d . . . . .
Si2 Si 0.04708(2) 0.00969(7) 0.18761(2) 0.03122(12) Uani 1 1 d . . . . .
Si3 Si 0.09831(2) -0.16298(6) 0.03686(2) 0.02908(12) Uani 1 1 d . . . . .
Si4 Si 0.94223(2) 0.40039(6) 0.15855(2) 0.02315(11) Uani 1 1 d . . . . .
Si5 Si 0.96614(2) 0.72992(7) 0.06651(2) 0.03162(12) Uani 1 1 d . . . . .
Si6 Si 0.78300(2) 0.99942(6) 0.04372(2) 0.03495(14) Uani 1 1 d . . . . .
Zr1 Zr 0.13776(2) 0.06212(2) 0.10362(2) 0.02061(5) Uani 1 1 d . . . . .
Zr2 Zr 0.83601(2) 0.76655(2) 0.10201(2) 0.01840(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.376(3) . ?
C1 N1 1.395(2) . ?
C1 N2 1.423(3) . ?
C1 Zr1 2.5615(19) . ?
C2 C3 1.401(3) . ?
C2 Zr1 2.1923(18) . ?
C3 C4 1.215(3) . ?
C4 Si2 1.814(2) . ?
C5 N1 1.464(2) . ?
C5 C7 1.517(3) . ?
C5 C6 1.522(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.486(3) . ?
C8 C9 1.526(3) . ?
C8 C10 1.527(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.878(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.865(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.853(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si2 1.860(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si2 1.861(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.868(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C25 1.432(3) . ?
C17 C18 1.438(3) . ?
C17 C21 1.441(3) . ?
C17 Zr1 2.522(2) . ?
C18 C19 1.421(3) . ?
C18 Si3 1.870(2) . ?
C18 Zr1 2.5254(19) . ?
C19 C20 1.401(3) . ?
C19 Zr1 2.5396(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.420(3) . ?
C20 Zr1 2.584(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.421(3) . ?
C21 Zr1 2.592(2) . ?
C22 C23 1.365(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C34 1.420(3) . ?
C26 C27 1.437(3) . ?
C26 C30 1.441(3) . ?
C26 Zr1 2.520(2) . ?
C27 C28 1.428(3) . ?
C27 Si3 1.867(2) . ?
C27 Zr1 2.4873(19) . ?
C28 C29 1.395(3) . ?
C28 Zr1 2.546(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.419(4) . ?
C29 Zr1 2.609(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.424(3) . ?
C30 Zr1 2.607(2) . ?
C31 C32 1.357(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.363(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 Si3 1.860(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si3 1.858(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.373(3) . ?
C37 N3 1.393(2) . ?
C37 N4 1.426(2) . ?
C37 Zr2 2.5535(18) . ?
C38 C39 1.398(3) . ?
C38 Zr2 2.1908(18) . ?
C39 C40 1.216(3) . ?
C40 Si5 1.818(2) . ?
C41 N3 1.463(2) . ?
C41 C43 1.522(3) . ?
C41 C42 1.522(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N4 1.488(2) . ?
C44 C45 1.523(3) . ?
C44 C46 1.525(3) . ?
C44 H44 1.0000 . ?
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 Si4 1.875(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 Si4 1.871(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Si4 1.863(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 Si5 1.865(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Si5 1.862(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 Si5 1.862(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C61 1.426(3) . ?
C53 C54 1.438(3) . ?
C53 C57 1.449(3) . ?
C53 Zr2 2.5040(19) . ?
C54 C55 1.422(3) . ?
C54 Si6 1.873(2) . ?
C54 Zr2 2.5166(19) . ?
C55 C56 1.400(3) . ?
C55 Zr2 2.5451(19) . ?
C55 H55 0.9500 . ?
C56 C57 1.416(3) . ?
C56 Zr2 2.5950(19) . ?
C56 H56 0.9500 . ?
C57 C58 1.420(3) . ?
C57 Zr2 2.5904(19) . ?
C58 C59 1.358(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.425(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.360(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C70 1.425(3) . ?
C62 C63 1.441(3) . ?
C62 C66 1.443(3) . ?
C62 Zr2 2.5108(18) . ?
C63 C64 1.427(3) . ?
C63 Si6 1.862(2) . ?
C63 Zr2 2.5031(18) . ?
C64 C65 1.396(3) . ?
C64 Zr2 2.5551(18) . ?
C64 H64 0.9500 . ?
C65 C66 1.423(3) . ?
C65 Zr2 2.6137(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.415(3) . ?
C66 Zr2 2.5933(18) . ?
C67 C68 1.366(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.411(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.362(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 Si6 1.864(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 Si6 1.861(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N1 Zr1 2.1128(16) . ?
N2 Si1 1.7542(19) . ?
N3 Zr2 2.1107(15) . ?
N4 Si4 1.7546(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 113.49(17) . . ?
C2 C1 N2 126.86(17) . . ?
N1 C1 N2 119.25(17) . . ?
C2 C1 Zr1 58.83(10) . . ?
N1 C1 Zr1 55.55(9) . . ?
N2 C1 Zr1 164.25(14) . . ?
C1 C2 C3 125.32(18) . . ?
C1 C2 Zr1 88.67(12) . . ?
C3 C2 Zr1 138.94(15) . . ?
C4 C3 C2 176.3(2) . . ?
C3 C4 Si2 175.8(2) . . ?
N1 C5 C7 112.19(18) . . ?
N1 C5 C6 108.09(17) . . ?
C7 C5 C6 111.51(19) . . ?
N1 C5 H5 108.3 . . ?
C7 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 112.7(2) . . ?
N2 C8 C10 111.72(19) . . ?
C9 C8 C10 110.8(2) . . ?
N2 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C10 C8 H8 107.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C17 C18 132.6(2) . . ?
C25 C17 C21 118.55(19) . . ?
C18 C17 C21 108.89(18) . . ?
C25 C17 Zr1 116.97(14) . . ?
C18 C17 Zr1 73.57(11) . . ?
C21 C17 Zr1 76.30(11) . . ?
C19 C18 C17 105.22(18) . . ?
C19 C18 Si3 121.92(15) . . ?
C17 C18 Si3 127.63(15) . . ?
C19 C18 Zr1 74.26(11) . . ?
C17 C18 Zr1 73.33(11) . . ?
Si3 C18 Zr1 97.32(8) . . ?
C20 C19 C18 111.03(18) . . ?
C20 C19 Zr1 75.89(11) . . ?
C18 C19 Zr1 73.16(11) . . ?
C20 C19 H19 124.5 . . ?
C18 C19 H19 124.5 . . ?
Zr1 C19 H19 118.1 . . ?
C19 C20 C21 107.68(18) . . ?
C19 C20 Zr1 72.39(11) . . ?
C21 C20 Zr1 74.38(11) . . ?
C19 C20 H20 126.2 . . ?
C21 C20 H20 126.2 . . ?
Zr1 C20 H20 119.0 . . ?
C20 C21 C22 132.5(2) . . ?
C20 C21 C17 107.15(18) . . ?
C22 C21 C17 120.3(2) . . ?
C20 C21 Zr1 73.78(11) . . ?
C22 C21 Zr1 121.64(14) . . ?
C17 C21 Zr1 70.99(11) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 122.1(2) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C17 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C17 C25 H25 120.5 . . ?
C34 C26 C27 132.3(2) . . ?
C34 C26 C30 119.2(2) . . ?
C27 C26 C30 108.4(2) . . ?
C34 C26 Zr1 115.75(15) . . ?
C27 C26 Zr1 72.09(11) . . ?
C30 C26 Zr1 77.03(12) . . ?
C28 C27 C26 105.52(19) . . ?
C28 C27 Si3 122.25(16) . . ?
C26 C27 Si3 128.75(16) . . ?
C28 C27 Zr1 75.79(12) . . ?
C26 C27 Zr1 74.57(11) . . ?
Si3 C27 Zr1 98.71(9) . . ?
C29 C28 C27 110.6(2) . . ?
C29 C28 Zr1 76.79(12) . . ?
C27 C28 Zr1 71.26(11) . . ?
C29 C28 H28 124.7 . . ?
C27 C28 H28 124.7 . . ?
Zr1 C28 H28 118.9 . . ?
C28 C29 C30 107.9(2) . . ?
C28 C29 Zr1 71.84(12) . . ?
C30 C29 Zr1 74.14(12) . . ?
C28 C29 H29 126.0 . . ?
C30 C29 H29 126.0 . . ?
Zr1 C29 H29 119.8 . . ?
C29 C30 C31 132.8(2) . . ?
C29 C30 C26 107.5(2) . . ?
C31 C30 C26 119.7(2) . . ?
C29 C30 Zr1 74.29(13) . . ?
C31 C30 Zr1 119.34(16) . . ?
C26 C30 Zr1 70.38(12) . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C31 C32 C33 122.6(3) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C26 118.9(3) . . ?
C33 C34 H34 120.5 . . ?
C26 C34 H34 120.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 113.91(16) . . ?
C38 C37 N4 126.43(16) . . ?
N3 C37 N4 119.33(16) . . ?
C38 C37 Zr2 59.05(10) . . ?
N3 C37 Zr2 55.73(9) . . ?
N4 C37 Zr2 164.91(13) . . ?
C37 C38 C39 128.22(17) . . ?
C37 C38 Zr2 88.44(12) . . ?
C39 C38 Zr2 138.81(14) . . ?
C40 C39 C38 174.7(2) . . ?
C39 C40 Si5 172.6(2) . . ?
N3 C41 C43 108.97(16) . . ?
N3 C41 C42 112.05(16) . . ?
C43 C41 C42 111.69(16) . . ?
N3 C41 H41 108.0 . . ?
C43 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C45 112.27(17) . . ?
N4 C44 C46 111.13(16) . . ?
C45 C44 C46 111.59(17) . . ?
N4 C44 H44 107.2 . . ?
C45 C44 H44 107.2 . . ?
C46 C44 H44 107.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C61 C53 C54 133.30(19) . . ?
C61 C53 C57 118.22(19) . . ?
C54 C53 C57 108.48(18) . . ?
C61 C53 Zr2 115.19(13) . . ?
C54 C53 Zr2 73.84(11) . . ?
C57 C53 Zr2 76.78(11) . . ?
C55 C54 C53 105.47(17) . . ?
C55 C54 Si6 121.65(16) . . ?
C53 C54 Si6 127.51(16) . . ?
C55 C54 Zr2 74.79(11) . . ?
C53 C54 Zr2 72.88(11) . . ?
Si6 C54 Zr2 97.05(8) . . ?
C56 C55 C54 110.90(18) . . ?
C56 C55 Zr2 76.17(11) . . ?
C54 C55 Zr2 72.58(11) . . ?
C56 C55 H55 124.6 . . ?
C54 C55 H55 124.6 . . ?
Zr2 C55 H55 118.3 . . ?
C55 C56 C57 107.89(18) . . ?
C55 C56 Zr2 72.24(11) . . ?
C57 C56 Zr2 73.97(11) . . ?
C55 C56 H56 126.1 . . ?
C57 C56 H56 126.1 . . ?
Zr2 C56 H56 119.6 . . ?
C56 C57 C58 132.77(19) . . ?
C56 C57 C53 107.23(18) . . ?
C58 C57 C53 120.00(19) . . ?
C56 C57 Zr2 74.33(11) . . ?
C58 C57 Zr2 120.95(13) . . ?
C53 C57 Zr2 70.23(10) . . ?
C59 C58 C57 119.52(19) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 120.8(2) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 121.6(2) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C53 119.76(19) . . ?
C60 C61 H61 120.1 . . ?
C53 C61 H61 120.1 . . ?
C70 C62 C63 132.69(19) . . ?
C70 C62 C66 118.54(19) . . ?
C63 C62 C66 108.66(17) . . ?
C70 C62 Zr2 113.69(13) . . ?
C63 C62 Zr2 73.01(10) . . ?
C66 C62 Zr2 76.74(10) . . ?
C64 C63 C62 105.21(17) . . ?
C64 C63 Si6 121.29(15) . . ?
C62 C63 Si6 129.17(15) . . ?
C64 C63 Zr2 75.62(11) . . ?
C62 C63 Zr2 73.60(10) . . ?
Si6 C63 Zr2 97.79(8) . . ?
C65 C64 C63 111.03(18) . . ?
C65 C64 Zr2 76.67(11) . . ?
C63 C64 Zr2 71.61(10) . . ?
C65 C64 H64 124.5 . . ?
C63 C64 H64 124.5 . . ?
Zr2 C64 H64 118.8 . . ?
C64 C65 C66 107.79(17) . . ?
C64 C65 Zr2 72.03(11) . . ?
C66 C65 Zr2 73.35(10) . . ?
C64 C65 H65 126.1 . . ?
C66 C65 H65 126.1 . . ?
Zr2 C65 H65 120.3 . . ?
C67 C66 C65 132.40(19) . . ?
C67 C66 C62 120.25(18) . . ?
C65 C66 C62 107.29(17) . . ?
C67 C66 Zr2 117.58(12) . . ?
C65 C66 Zr2 74.94(11) . . ?
C62 C66 Zr2 70.45(10) . . ?
C68 C67 C66 118.8(2) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C67 C68 C69 121.4(2) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C70 C69 C68 121.6(2) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C69 C70 C62 119.3(2) . . ?
C69 C70 H70 120.3 . . ?
C62 C70 H70 120.3 . . ?
Si6 C71 H71A 109.5 . . ?
Si6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si6 C72 H72A 109.5 . . ?
Si6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 C5 120.72(16) . . ?
C1 N1 Zr1 91.46(11) . . ?
C5 N1 Zr1 147.19(13) . . ?
C1 N2 C8 112.43(17) . . ?
C1 N2 Si1 121.21(14) . . ?
C8 N2 Si1 125.02(14) . . ?
C37 N3 C41 120.59(15) . . ?
C37 N3 Zr2 91.21(11) . . ?
C41 N3 Zr2 146.99(12) . . ?
C37 N4 C44 112.54(15) . . ?
C37 N4 Si4 122.06(12) . . ?
C44 N4 Si4 124.39(12) . . ?
N2 Si1 C13 109.46(10) . . ?
N2 Si1 C12 112.35(12) . . ?
C13 Si1 C12 109.51(14) . . ?
N2 Si1 C11 111.13(11) . . ?
C13 Si1 C11 106.49(13) . . ?
C12 Si1 C11 107.71(13) . . ?
C4 Si2 C14 108.65(12) . . ?
C4 Si2 C15 111.05(12) . . ?
C14 Si2 C15 108.69(15) . . ?
C4 Si2 C16 108.96(11) . . ?
C14 Si2 C16 110.08(14) . . ?
C15 Si2 C16 109.39(12) . . ?
C36 Si3 C35 109.76(12) . . ?
C36 Si3 C27 110.91(11) . . ?
C35 Si3 C27 114.57(11) . . ?
C36 Si3 C18 114.00(11) . . ?
C35 Si3 C18 110.87(10) . . ?
C27 Si3 C18 96.27(9) . . ?
N4 Si4 C49 109.99(8) . . ?
N4 Si4 C48 112.06(9) . . ?
C49 Si4 C48 109.28(10) . . ?
N4 Si4 C47 110.16(9) . . ?
C49 Si4 C47 106.38(10) . . ?
C48 Si4 C47 108.81(10) . . ?
C40 Si5 C51 109.04(12) . . ?
C40 Si5 C52 109.88(11) . . ?
C51 Si5 C52 109.14(14) . . ?
C40 Si5 C50 110.16(10) . . ?
C51 Si5 C50 108.91(15) . . ?
C52 Si5 C50 109.69(13) . . ?
C72 Si6 C63 113.57(12) . . ?
C72 Si6 C71 111.65(15) . . ?
C63 Si6 C71 110.93(12) . . ?
C72 Si6 C54 110.10(12) . . ?
C63 Si6 C54 97.23(9) . . ?
C71 Si6 C54 112.61(11) . . ?
N1 Zr1 C2 65.12(7) . . ?
N1 Zr1 C27 137.92(7) . . ?
C2 Zr1 C27 128.04(7) . . ?
N1 Zr1 C26 121.94(7) . . ?
C2 Zr1 C26 95.95(7) . . ?
C27 Zr1 C26 33.35(7) . . ?
N1 Zr1 C17 115.01(6) . . ?
C2 Zr1 C17 129.12(7) . . ?
C27 Zr1 C17 87.58(7) . . ?
C26 Zr1 C17 118.42(7) . . ?
N1 Zr1 C18 146.66(6) . . ?
C2 Zr1 C18 121.52(7) . . ?
C27 Zr1 C18 67.43(7) . . ?
C26 Zr1 C18 90.89(7) . . ?
C17 Zr1 C18 33.09(6) . . ?
N1 Zr1 C19 134.39(7) . . ?
C2 Zr1 C19 88.98(7) . . ?
C27 Zr1 C19 87.69(7) . . ?
C26 Zr1 C19 96.32(7) . . ?
C17 Zr1 C19 53.31(6) . . ?
C18 Zr1 C19 32.58(6) . . ?
N1 Zr1 C28 108.96(7) . . ?
C2 Zr1 C28 141.96(7) . . ?
C27 Zr1 C28 32.94(7) . . ?
C26 Zr1 C28 53.52(7) . . ?
C17 Zr1 C28 88.30(7) . . ?
C18 Zr1 C28 84.90(7) . . ?
C19 Zr1 C28 113.93(7) . . ?
N1 Zr1 C1 32.99(6) . . ?
C2 Zr1 C1 32.50(7) . . ?
C27 Zr1 C1 147.25(7) . . ?
C26 Zr1 C1 115.26(6) . . ?
C17 Zr1 C1 125.16(6) . . ?
C18 Zr1 C1 140.32(6) . . ?
C19 Zr1 C1 111.12(6) . . ?
C28 Zr1 C1 134.44(7) . . ?
N1 Zr1 C20 103.17(6) . . ?
C2 Zr1 C20 76.20(7) . . ?
C27 Zr1 C20 118.52(7) . . ?
C26 Zr1 C20 125.93(7) . . ?
C17 Zr1 C20 53.58(7) . . ?
C18 Zr1 C20 54.14(7) . . ?
C19 Zr1 C20 31.72(7) . . ?
C28 Zr1 C20 138.23(7) . . ?
C1 Zr1 C20 86.20(6) . . ?
N1 Zr1 C21 93.02(6) . . ?
C2 Zr1 C21 98.79(7) . . ?
C27 Zr1 C21 119.09(7) . . ?
C26 Zr1 C21 145.03(7) . . ?
C17 Zr1 C21 32.70(7) . . ?
C18 Zr1 C21 54.46(7) . . ?
C19 Zr1 C21 52.68(6) . . ?
C28 Zr1 C21 119.25(7) . . ?
C1 Zr1 C21 93.35(6) . . ?
C20 Zr1 C21 31.84(6) . . ?
N1 Zr1 C30 90.30(7) . . ?
C2 Zr1 C30 89.58(7) . . ?
C27 Zr1 C30 54.49(7) . . ?
C26 Zr1 C30 32.59(7) . . ?
C17 Zr1 C30 139.39(7) . . ?
C18 Zr1 C30 120.91(7) . . ?
C19 Zr1 C30 128.24(7) . . ?
C28 Zr1 C30 52.38(8) . . ?
C1 Zr1 C30 93.62(7) . . ?
C20 Zr1 C30 153.65(7) . . ?
C21 Zr1 C30 171.63(7) . . ?
N3 Zr2 C38 65.20(6) . . ?
N3 Zr2 C63 138.47(6) . . ?
C38 Zr2 C63 127.78(7) . . ?
N3 Zr2 C53 113.59(6) . . ?
C38 Zr2 C53 128.11(7) . . ?
C63 Zr2 C53 88.95(6) . . ?
N3 Zr2 C62 123.20(6) . . ?
C38 Zr2 C62 95.42(7) . . ?
C63 Zr2 C62 33.40(6) . . ?
C53 Zr2 C62 119.33(6) . . ?
N3 Zr2 C54 145.58(6) . . ?
C38 Zr2 C54 121.58(7) . . ?
C63 Zr2 C54 67.88(6) . . ?
C53 Zr2 C54 33.29(7) . . ?
C62 Zr2 C54 90.81(7) . . ?
N3 Zr2 C55 134.35(6) . . ?
C38 Zr2 C55 88.95(7) . . ?
C63 Zr2 C55 87.17(6) . . ?
C53 Zr2 C55 53.58(7) . . ?
C62 Zr2 C55 94.74(6) . . ?
C54 Zr2 C55 32.63(7) . . ?
N3 Zr2 C37 33.05(6) . . ?
C38 Zr2 C37 32.50(6) . . ?
C63 Zr2 C37 147.38(6) . . ?
C53 Zr2 C37 123.67(6) . . ?
C62 Zr2 C37 115.51(6) . . ?
C54 Zr2 C37 139.78(6) . . ?
C55 Zr2 C37 111.10(6) . . ?
N3 Zr2 C64 109.23(6) . . ?
C38 Zr2 C64 140.85(7) . . ?
C63 Zr2 C64 32.76(6) . . ?
C53 Zr2 C64 90.43(6) . . ?
C62 Zr2 C64 53.45(6) . . ?
C54 Zr2 C64 85.74(7) . . ?
C55 Zr2 C64 114.00(7) . . ?
C37 Zr2 C64 134.16(6) . . ?
N3 Zr2 C57 92.09(6) . . ?
C38 Zr2 C57 97.09(7) . . ?
C63 Zr2 C57 120.31(6) . . ?
C53 Zr2 C57 32.98(6) . . ?
C62 Zr2 C57 144.56(6) . . ?
C54 Zr2 C57 54.58(6) . . ?
C55 Zr2 C57 52.62(6) . . ?
C37 Zr2 C57 91.82(6) . . ?
C64 Zr2 C57 122.06(6) . . ?
N3 Zr2 C66 91.24(6) . . ?
C38 Zr2 C66 88.38(6) . . ?
C63 Zr2 C66 54.71(6) . . ?
C53 Zr2 C66 141.46(6) . . ?
C62 Zr2 C66 32.80(6) . . ?
C54 Zr2 C66 121.32(6) . . ?
C55 Zr2 C66 126.68(6) . . ?
C37 Zr2 C66 93.41(6) . . ?
C64 Zr2 C66 52.49(6) . . ?
C57 Zr2 C66 174.41(6) . . ?
N3 Zr2 C56 103.11(6) . . ?
C38 Zr2 C56 75.34(7) . . ?
C63 Zr2 C56 118.15(6) . . ?
C53 Zr2 C56 53.75(7) . . ?
C62 Zr2 C56 123.76(6) . . ?
C54 Zr2 C56 54.07(7) . . ?
C55 Zr2 C56 31.60(6) . . ?
C37 Zr2 C56 85.71(6) . . ?
C64 Zr2 C56 139.44(7) . . ?
C57 Zr2 C56 31.70(6) . . ?
C66 Zr2 C56 150.87(6) . . ?

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
N1 C1 C2 C3 165.57(19) . . . . ?
N2 C1 C2 C3 -7.0(3) . . . . ?
Zr1 C1 C2 C3 155.2(2) . . . . ?
N1 C1 C2 Zr1 10.34(16) . . . . ?
N2 C1 C2 Zr1 -162.24(19) . . . . ?
C25 C17 C18 C19 -179.8(2) . . . . ?
C21 C17 C18 C19 0.8(2) . . . . ?
Zr1 C17 C18 C19 -67.98(14) . . . . ?
C25 C17 C18 Si3 -25.4(3) . . . . ?
C21 C17 C18 Si3 155.18(15) . . . . ?
Zr1 C17 C18 Si3 86.39(15) . . . . ?
C25 C17 C18 Zr1 -111.8(2) . . . . ?
C21 C17 C18 Zr1 68.79(14) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
Si3 C18 C19 C20 -155.97(15) . . . . ?
Zr1 C18 C19 C20 -67.10(15) . . . . ?
C17 C18 C19 Zr1 67.33(13) . . . . ?
Si3 C18 C19 Zr1 -88.87(14) . . . . ?
C18 C19 C20 C21 -1.2(2) . . . . ?
Zr1 C19 C20 C21 -66.57(14) . . . . ?
C18 C19 C20 Zr1 65.38(15) . . . . ?
C19 C20 C21 C22 -176.4(2) . . . . ?
Zr1 C20 C21 C22 118.3(2) . . . . ?
C19 C20 C21 C17 1.6(2) . . . . ?
Zr1 C20 C21 C17 -63.59(14) . . . . ?
C19 C20 C21 Zr1 65.24(14) . . . . ?
C25 C17 C21 C20 178.96(18) . . . . ?
C18 C17 C21 C20 -1.5(2) . . . . ?
Zr1 C17 C21 C20 65.45(14) . . . . ?
C25 C17 C21 C22 -2.7(3) . . . . ?
C18 C17 C21 C22 176.83(18) . . . . ?
Zr1 C17 C21 C22 -116.19(18) . . . . ?
C25 C17 C21 Zr1 113.50(18) . . . . ?
C18 C17 C21 Zr1 -66.98(14) . . . . ?
C20 C21 C22 C23 178.7(2) . . . . ?
C17 C21 C22 C23 0.9(3) . . . . ?
Zr1 C21 C22 C23 -84.4(2) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C17 -0.4(3) . . . . ?
C18 C17 C25 C24 -177.0(2) . . . . ?
C21 C17 C25 C24 2.4(3) . . . . ?
Zr1 C17 C25 C24 90.9(2) . . . . ?
C34 C26 C27 C28 -178.9(2) . . . . ?
C30 C26 C27 C28 -1.0(2) . . . . ?
Zr1 C26 C27 C28 -70.07(14) . . . . ?
C34 C26 C27 Si3 -20.0(4) . . . . ?
C30 C26 C27 Si3 157.96(16) . . . . ?
Zr1 C26 C27 Si3 88.84(16) . . . . ?
C34 C26 C27 Zr1 -108.9(2) . . . . ?
C30 C26 C27 Zr1 69.12(14) . . . . ?
C26 C27 C28 C29 1.9(2) . . . . ?
Si3 C27 C28 C29 -158.75(16) . . . . ?
Zr1 C27 C28 C29 -67.32(16) . . . . ?
C26 C27 C28 Zr1 69.19(13) . . . . ?
Si3 C27 C28 Zr1 -91.43(14) . . . . ?
C27 C28 C29 C30 -2.1(3) . . . . ?
Zr1 C28 C29 C30 -65.90(15) . . . . ?
C27 C28 C29 Zr1 63.84(15) . . . . ?
C28 C29 C30 C31 -179.9(2) . . . . ?
Zr1 C29 C30 C31 115.7(3) . . . . ?
C28 C29 C30 C26 1.4(2) . . . . ?
Zr1 C29 C30 C26 -62.99(14) . . . . ?
C28 C29 C30 Zr1 64.39(15) . . . . ?
C34 C26 C30 C29 178.0(2) . . . . ?
C27 C26 C30 C29 -0.3(2) . . . . ?
Zr1 C26 C30 C29 65.57(15) . . . . ?
C34 C26 C30 C31 -0.9(3) . . . . ?
C27 C26 C30 C31 -179.1(2) . . . . ?
Zr1 C26 C30 C31 -113.3(2) . . . . ?
C34 C26 C30 Zr1 112.5(2) . . . . ?
C27 C26 C30 Zr1 -65.83(14) . . . . ?
C29 C30 C31 C32 -178.9(3) . . . . ?
C26 C30 C31 C32 -0.4(3) . . . . ?
Zr1 C30 C31 C32 -83.3(3) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C33 C34 C26 -0.8(4) . . . . ?
C27 C26 C34 C33 179.2(2) . . . . ?
C30 C26 C34 C33 1.4(3) . . . . ?
Zr1 C26 C34 C33 90.5(3) . . . . ?
N3 C37 C38 C39 169.81(19) . . . . ?
N4 C37 C38 C39 -3.5(3) . . . . ?
Zr2 C37 C38 C39 159.5(2) . . . . ?
N3 C37 C38 Zr2 10.28(16) . . . . ?
N4 C37 C38 Zr2 -163.07(17) . . . . ?
C61 C53 C54 C55 -177.9(2) . . . . ?
C57 C53 C54 C55 1.4(2) . . . . ?
Zr2 C53 C54 C55 -68.28(13) . . . . ?
C61 C53 C54 Si6 -23.9(3) . . . . ?
C57 C53 C54 Si6 155.37(15) . . . . ?
Zr2 C53 C54 Si6 85.73(15) . . . . ?
C61 C53 C54 Zr2 -109.6(2) . . . . ?
C57 C53 C54 Zr2 69.64(13) . . . . ?
C53 C54 C55 C56 -0.2(2) . . . . ?
Si6 C54 C55 C56 -156.13(15) . . . . ?
Zr2 C54 C55 C56 -67.17(15) . . . . ?
C53 C54 C55 Zr2 66.93(13) . . . . ?
Si6 C54 C55 Zr2 -88.96(13) . . . . ?
C54 C55 C56 C57 -1.0(2) . . . . ?
Zr2 C55 C56 C57 -65.92(14) . . . . ?
C54 C55 C56 Zr2 64.92(14) . . . . ?
C55 C56 C57 C58 -177.3(2) . . . . ?
Zr2 C56 C57 C58 117.9(2) . . . . ?
C55 C56 C57 C53 1.8(2) . . . . ?
Zr2 C56 C57 C53 -62.95(13) . . . . ?
C55 C56 C57 Zr2 64.77(14) . . . . ?
C61 C53 C57 C56 177.39(17) . . . . ?
C54 C53 C57 C56 -2.0(2) . . . . ?
Zr2 C53 C57 C56 65.68(13) . . . . ?
C61 C53 C57 C58 -3.3(3) . . . . ?
C54 C53 C57 C58 177.27(17) . . . . ?
Zr2 C53 C57 C58 -115.06(17) . . . . ?
C61 C53 C57 Zr2 111.72(17) . . . . ?
C54 C53 C57 Zr2 -67.67(13) . . . . ?
C56 C57 C58 C59 -179.1(2) . . . . ?
C53 C57 C58 C59 1.9(3) . . . . ?
Zr2 C57 C58 C59 -81.9(2) . . . . ?
C57 C58 C59 C60 0.4(3) . . . . ?
C58 C59 C60 C61 -1.2(3) . . . . ?
C59 C60 C61 C53 -0.4(3) . . . . ?
C54 C53 C61 C60 -178.2(2) . . . . ?
C57 C53 C61 C60 2.6(3) . . . . ?
Zr2 C53 C61 C60 90.6(2) . . . . ?
C70 C62 C63 C64 -176.5(2) . . . . ?
C66 C62 C63 C64 -0.5(2) . . . . ?
Zr2 C62 C63 C64 -69.62(12) . . . . ?
C70 C62 C63 Si6 -20.1(3) . . . . ?
C66 C62 C63 Si6 155.83(14) . . . . ?
Zr2 C62 C63 Si6 86.70(15) . . . . ?
C70 C62 C63 Zr2 -106.8(2) . . . . ?
C66 C62 C63 Zr2 69.13(13) . . . . ?
C62 C63 C64 C65 1.0(2) . . . . ?
Si6 C63 C64 C65 -157.61(14) . . . . ?
Zr2 C63 C64 C65 -67.16(14) . . . . ?
C62 C63 C64 Zr2 68.17(12) . . . . ?
Si6 C63 C64 Zr2 -90.46(13) . . . . ?
C63 C64 C65 C66 -1.1(2) . . . . ?
Zr2 C64 C65 C66 -65.14(13) . . . . ?
C63 C64 C65 Zr2 64.00(13) . . . . ?
C64 C65 C66 C67 178.07(19) . . . . ?
Zr2 C65 C66 C67 113.8(2) . . . . ?
C64 C65 C66 C62 0.8(2) . . . . ?
Zr2 C65 C66 C62 -63.47(12) . . . . ?
C64 C65 C66 Zr2 64.27(13) . . . . ?
C70 C62 C66 C67 -1.2(3) . . . . ?
C63 C62 C66 C67 -177.84(16) . . . . ?
Zr2 C62 C66 C67 -111.20(16) . . . . ?
C70 C62 C66 C65 176.45(17) . . . . ?
C63 C62 C66 C65 -0.2(2) . . . . ?
Zr2 C62 C66 C65 66.47(13) . . . . ?
C70 C62 C66 Zr2 109.98(17) . . . . ?
C63 C62 C66 Zr2 -66.64(13) . . . . ?
C65 C66 C67 C68 -176.7(2) . . . . ?
C62 C66 C67 C68 0.3(3) . . . . ?
Zr2 C66 C67 C68 -82.1(2) . . . . ?
C66 C67 C68 C69 0.6(3) . . . . ?
C67 C68 C69 C70 -0.6(3) . . . . ?
C68 C69 C70 C62 -0.4(3) . . . . ?
C63 C62 C70 C69 176.9(2) . . . . ?
C66 C62 C70 C69 1.2(3) . . . . ?
Zr2 C62 C70 C69 88.6(2) . . . . ?
C2 C1 N1 C5 162.52(18) . . . . ?
N2 C1 N1 C5 -24.3(3) . . . . ?
Zr1 C1 N1 C5 173.3(2) . . . . ?
C2 C1 N1 Zr1 -10.73(17) . . . . ?
N2 C1 N1 Zr1 162.46(16) . . . . ?
C7 C5 N1 C1 -74.7(2) . . . . ?
C6 C5 N1 C1 161.9(2) . . . . ?
C7 C5 N1 Zr1 92.8(3) . . . . ?
C6 C5 N1 Zr1 -30.6(3) . . . . ?
C2 C1 N2 C8 106.3(2) . . . . ?
N1 C1 N2 C8 -65.9(2) . . . . ?
Zr1 C1 N2 C8 0.3(6) . . . . ?
C2 C1 N2 Si1 -61.2(3) . . . . ?
N1 C1 N2 Si1 126.63(17) . . . . ?
Zr1 C1 N2 Si1 -167.2(4) . . . . ?
C9 C8 N2 C1 149.8(2) . . . . ?
C10 C8 N2 C1 -84.7(2) . . . . ?
C9 C8 N2 Si1 -43.3(3) . . . . ?
C10 C8 N2 Si1 82.2(2) . . . . ?
C38 C37 N3 C41 160.06(17) . . . . ?
N4 C37 N3 C41 -26.1(2) . . . . ?
Zr2 C37 N3 C41 170.73(18) . . . . ?
C38 C37 N3 Zr2 -10.67(16) . . . . ?
N4 C37 N3 Zr2 163.19(15) . . . . ?
C43 C41 N3 C37 164.17(16) . . . . ?
C42 C41 N3 C37 -71.7(2) . . . . ?
C43 C41 N3 Zr2 -33.0(3) . . . . ?
C42 C41 N3 Zr2 91.1(3) . . . . ?
C38 C37 N4 C44 111.0(2) . . . . ?
N3 C37 N4 C44 -62.0(2) . . . . ?
Zr2 C37 N4 C44 4.6(6) . . . . ?
C38 C37 N4 Si4 -57.9(2) . . . . ?
N3 C37 N4 Si4 129.11(15) . . . . ?
Zr2 C37 N4 Si4 -164.3(4) . . . . ?
C45 C44 N4 C37 147.34(17) . . . . ?
C46 C44 N4 C37 -86.89(19) . . . . ?
C45 C44 N4 Si4 -44.1(2) . . . . ?
C46 C44 N4 Si4 81.7(2) . . . . ?
C1 N2 Si1 C13 -5.68(19) . . . . ?
C8 N2 Si1 C13 -171.52(18) . . . . ?
C1 N2 Si1 C12 116.21(17) . . . . ?
C8 N2 Si1 C12 -49.6(2) . . . . ?
C1 N2 Si1 C11 -123.02(17) . . . . ?
C8 N2 Si1 C11 71.1(2) . . . . ?
C28 C27 Si3 C36 -44.5(2) . . . . ?
C26 C27 Si3 C36 159.72(19) . . . . ?
Zr1 C27 Si3 C36 -123.13(11) . . . . ?
C28 C27 Si3 C35 -169.42(17) . . . . ?
C26 C27 Si3 C35 34.8(2) . . . . ?
Zr1 C27 Si3 C35 111.94(10) . . . . ?
C28 C27 Si3 C18 74.20(18) . . . . ?
C26 C27 Si3 C18 -81.6(2) . . . . ?
Zr1 C27 Si3 C18 -4.44(9) . . . . ?
C19 C18 Si3 C36 -163.42(17) . . . . ?
C17 C18 Si3 C36 46.0(2) . . . . ?
Zr1 C18 Si3 C36 120.59(11) . . . . ?
C19 C18 Si3 C35 -39.0(2) . . . . ?
C17 C18 Si3 C35 170.48(18) . . . . ?
Zr1 C18 Si3 C35 -114.95(10) . . . . ?
C19 C18 Si3 C27 80.34(18) . . . . ?
C17 C18 Si3 C27 -70.21(19) . . . . ?
Zr1 C18 Si3 C27 4.36(9) . . . . ?
C37 N4 Si4 C49 -7.34(17) . . . . ?
C44 N4 Si4 C49 -174.91(15) . . . . ?
C37 N4 Si4 C48 114.42(15) . . . . ?
C44 N4 Si4 C48 -53.15(17) . . . . ?
C37 N4 Si4 C47 -124.29(15) . . . . ?
C44 N4 Si4 C47 68.14(17) . . . . ?
C64 C63 Si6 C72 -168.32(17) . . . . ?
C62 C63 Si6 C72 38.7(2) . . . . ?
Zr2 C63 Si6 C72 113.81(12) . . . . ?
C64 C63 Si6 C71 -41.60(19) . . . . ?
C62 C63 Si6 C71 165.37(18) . . . . ?
Zr2 C63 Si6 C71 -119.47(11) . . . . ?
C64 C63 Si6 C54 76.00(17) . . . . ?
C62 C63 Si6 C54 -77.02(19) . . . . ?
Zr2 C63 Si6 C54 -1.87(10) . . . . ?
C55 C54 Si6 C72 -40.1(2) . . . . ?
C53 C54 Si6 C72 169.66(19) . . . . ?
Zr2 C54 Si6 C72 -116.55(12) . . . . ?
C55 C54 Si6 C63 78.31(17) . . . . ?
C53 C54 Si6 C63 -71.94(19) . . . . ?
Zr2 C54 Si6 C63 1.86(10) . . . . ?
C55 C54 Si6 C71 -165.40(18) . . . . ?
C53 C54 Si6 C71 44.3(2) . . . . ?
Zr2 C54 Si6 C71 118.15(12) . . . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_ks1550
_database_code_depnum_ccdc_archive 'CCDC 2244177'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H58 N2 Si3 Zr'
_chemical_formula_weight         694.33

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

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

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

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

_cell_length_a                   16.5430(5)
_cell_length_b                   11.6992(2)
_cell_length_c                   19.8643(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.448(2)
_cell_angle_gamma                90
_cell_volume                     3820.21(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    69342
_cell_measurement_theta_min      1.67
_cell_measurement_theta_max      29.51

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60517
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10134
_reflns_number_gt                9059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+0.8456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10134
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.20430(9) 0.38405(13) 0.68981(8) 0.0363(3) Uani 1 1 d . . . . .
C2 C 0.24786(9) 0.32945(12) 0.64363(7) 0.0353(3) Uani 1 1 d . . . . .
C3 C 0.22903(9) 0.22365(13) 0.61344(8) 0.0382(3) Uani 1 1 d . . . . .
C4 C 0.21883(11) 0.13155(14) 0.58544(9) 0.0448(3) Uani 1 1 d . . . . .
C5 C 0.29182(15) -0.07614(18) 0.52532(15) 0.0666(6) Uani 1 1 d . . . . .
H5A H 0.327132 -0.026346 0.501788 0.100 Uiso 1 1 calc R U . . .
H5B H 0.278468 -0.144812 0.498078 0.100 Uiso 1 1 calc R U . . .
H5C H 0.320042 -0.098172 0.569437 0.100 Uiso 1 1 calc R U . . .
C6 C 0.1483(2) 0.0452(3) 0.45189(14) 0.0886(9) Uani 1 1 d . . . . .
H6A H 0.093351 0.073872 0.455498 0.133 Uiso 1 1 calc R U . . .
H6B H 0.145395 -0.020941 0.421413 0.133 Uiso 1 1 calc R U . . .
H6C H 0.180937 0.105465 0.433844 0.133 Uiso 1 1 calc R U . . .
C7 C 0.12728(19) -0.0925(2) 0.57854(19) 0.0890(10) Uani 1 1 d . . . . .
H7A H 0.150608 -0.109381 0.625019 0.134 Uiso 1 1 calc R U . . .
H7B H 0.119399 -0.163916 0.552877 0.134 Uiso 1 1 calc R U . . .
H7C H 0.074758 -0.054049 0.579343 0.134 Uiso 1 1 calc R U . . .
C8 C 0.06588(14) 0.3847(2) 0.56218(13) 0.0692(6) Uani 1 1 d . . . . .
H8A H 0.085040 0.464030 0.564755 0.104 Uiso 1 1 calc R U . . .
H8B H 0.016910 0.379373 0.529646 0.104 Uiso 1 1 calc R U . . .
H8C H 0.108440 0.335465 0.547396 0.104 Uiso 1 1 calc R U . . .
C9 C 0.00029(14) 0.1899(2) 0.63857(15) 0.0741(7) Uani 1 1 d . . . . .
H9A H 0.042884 0.137588 0.626941 0.111 Uiso 1 1 calc R U . . .
H9B H -0.045604 0.187873 0.602817 0.111 Uiso 1 1 calc R U . . .
H9C H -0.018210 0.166279 0.681633 0.111 Uiso 1 1 calc R U . . .
C10 C -0.04173(14) 0.4340(3) 0.66905(18) 0.0894(10) Uani 1 1 d . . . . .
H10A H -0.062157 0.406288 0.710514 0.134 Uiso 1 1 calc R U . . .
H10B H -0.086074 0.434141 0.631925 0.134 Uiso 1 1 calc R U . . .
H10C H -0.020685 0.511852 0.676351 0.134 Uiso 1 1 calc R U . . .
C11 C 0.13028(11) 0.30160(19) 0.77647(11) 0.0562(5) Uani 1 1 d . . . . .
H11 H 0.173993 0.343688 0.805285 0.067 Uiso 1 1 calc R U . . .
C12 C 0.15454(15) 0.1766(2) 0.77760(14) 0.0716(6) Uani 1 1 d . . . . .
H12A H 0.109874 0.131029 0.754799 0.107 Uiso 1 1 calc R U . . .
H12B H 0.166337 0.150973 0.824650 0.107 Uiso 1 1 calc R U . . .
H12C H 0.203106 0.167012 0.754093 0.107 Uiso 1 1 calc R U . . .
C13 C 0.05132(14) 0.3189(3) 0.80854(13) 0.0750(7) Uani 1 1 d . . . . .
H13A H 0.038360 0.400580 0.809246 0.112 Uiso 1 1 calc R U . . .
H13B H 0.058038 0.289250 0.854973 0.112 Uiso 1 1 calc R U . . .
H13C H 0.006975 0.277888 0.781933 0.112 Uiso 1 1 calc R U . . .
C14 C 0.20469(9) 0.55975(14) 0.75985(8) 0.0400(3) Uani 1 1 d . . . . .
H14 H 0.160748 0.522471 0.782755 0.048 Uiso 1 1 calc R U . . .
C15 C 0.16554(11) 0.64781(16) 0.71019(10) 0.0520(4) Uani 1 1 d . . . . .
H15A H 0.207489 0.683787 0.686192 0.078 Uiso 1 1 calc R U . . .
H15B H 0.138416 0.706283 0.734937 0.078 Uiso 1 1 calc R U . . .
H15C H 0.125460 0.610140 0.677430 0.078 Uiso 1 1 calc R U . . .
C16 C 0.26352(11) 0.61599(16) 0.81352(9) 0.0479(4) Uani 1 1 d . . . . .
H16A H 0.282905 0.559433 0.847993 0.072 Uiso 1 1 calc R U . . .
H16B H 0.235939 0.678303 0.834737 0.072 Uiso 1 1 calc R U . . .
H16C H 0.309851 0.646714 0.792627 0.072 Uiso 1 1 calc R U . . .
C17 C 0.38861(9) 0.48655(12) 0.57297(7) 0.0342(3) Uani 1 1 d . . . . .
C18 C 0.46258(9) 0.49288(12) 0.61851(7) 0.0329(3) Uani 1 1 d . . . . .
C19 C 0.44980(9) 0.58088(11) 0.66614(8) 0.0340(3) Uani 1 1 d . . . . .
H19 H 0.488009 0.604143 0.702875 0.041 Uiso 1 1 calc R U . . .
C20 C 0.37172(9) 0.62751(12) 0.64999(8) 0.0360(3) Uani 1 1 d . . . . .
H20 H 0.348521 0.687411 0.673783 0.043 Uiso 1 1 calc R U . . .
C21 C 0.33362(9) 0.57025(12) 0.59241(8) 0.0356(3) Uani 1 1 d . . . . .
C22 C 0.25094(10) 0.58918(14) 0.55537(9) 0.0428(3) Uani 1 1 d . . . . .
H22A H 0.238110 0.671862 0.554418 0.051 Uiso 1 1 calc R U . . .
H22B H 0.209689 0.549310 0.579211 0.051 Uiso 1 1 calc R U . . .
C23 C 0.24804(11) 0.54401(18) 0.48309(9) 0.0490(4) Uani 1 1 d . . . . .
H23A H 0.191308 0.546575 0.461115 0.059 Uiso 1 1 calc R U . . .
H23B H 0.281559 0.593545 0.456845 0.059 Uiso 1 1 calc R U . . .
C24 C 0.27949(11) 0.42181(16) 0.48236(8) 0.0457(4) Uani 1 1 d . . . . .
H24A H 0.273059 0.393048 0.435190 0.055 Uiso 1 1 calc R U . . .
H24B H 0.246337 0.372839 0.509245 0.055 Uiso 1 1 calc R U . . .
C25 C 0.36937(10) 0.41248(14) 0.51140(8) 0.0403(3) Uani 1 1 d . . . . .
H25A H 0.382105 0.331918 0.523603 0.048 Uiso 1 1 calc R U . . .
H25B H 0.404108 0.435554 0.476266 0.048 Uiso 1 1 calc R U . . .
C26 C 0.47357(9) 0.34365(12) 0.76941(7) 0.0333(3) Uani 1 1 d . . . . .
C27 C 0.48786(8) 0.30400(11) 0.70346(7) 0.0324(3) Uani 1 1 d . . . . .
C28 C 0.42306(9) 0.22741(12) 0.68255(8) 0.0346(3) Uani 1 1 d . . . . .
H28 H 0.415163 0.189431 0.640051 0.042 Uiso 1 1 calc R U . . .
C29 C 0.37233(9) 0.21666(12) 0.73483(8) 0.0369(3) Uani 1 1 d . . . . .
H29 H 0.325341 0.169698 0.733656 0.044 Uiso 1 1 calc R U . . .
C30 C 0.40328(9) 0.28738(12) 0.78890(7) 0.0360(3) Uani 1 1 d . . . . .
C31 C 0.37466(11) 0.29935(15) 0.85779(8) 0.0452(3) Uani 1 1 d . . . . .
H31A H 0.360765 0.223079 0.874766 0.054 Uiso 1 1 calc R U . . .
H31B H 0.325035 0.347255 0.854435 0.054 Uiso 1 1 calc R U . . .
C32 C 0.44054(14) 0.3538(2) 0.90718(9) 0.0602(5) Uani 1 1 d . . . . .
H32A H 0.416184 0.379164 0.947965 0.072 Uiso 1 1 calc R U . . .
H32B H 0.482381 0.295619 0.921575 0.072 Uiso 1 1 calc R U . . .
C33 C 0.48066(13) 0.45397(19) 0.87767(10) 0.0550(4) Uani 1 1 d . . . . .
H33A H 0.519652 0.489177 0.913144 0.066 Uiso 1 1 calc R U . . .
H33B H 0.438883 0.511904 0.862608 0.066 Uiso 1 1 calc R U . . .
C34 C 0.52550(10) 0.41982(13) 0.81790(8) 0.0382(3) Uani 1 1 d . . . . .
H34A H 0.540490 0.489386 0.793774 0.046 Uiso 1 1 calc R U . . .
H34B H 0.576266 0.379154 0.834707 0.046 Uiso 1 1 calc R U . . .
C35 C 0.64037(9) 0.44436(15) 0.67697(8) 0.0403(3) Uani 1 1 d . . . . .
H35A H 0.678332 0.383046 0.692485 0.060 Uiso 1 1 calc R U . . .
H35B H 0.630865 0.493035 0.715455 0.060 Uiso 1 1 calc R U . . .
H35C H 0.663571 0.490343 0.642649 0.060 Uiso 1 1 calc R U . . .
C36 C 0.55792(10) 0.28496(14) 0.56749(8) 0.0415(3) Uani 1 1 d . . . . .
H36A H 0.566914 0.331057 0.527813 0.062 Uiso 1 1 calc R U . . .
H36B H 0.509614 0.237019 0.556728 0.062 Uiso 1 1 calc R U . . .
H36C H 0.605430 0.236227 0.579946 0.062 Uiso 1 1 calc R U . . .
N1 N 0.24735(7) 0.47067(11) 0.72576(6) 0.0345(2) Uani 1 1 d . . . . .
N2 N 0.12650(8) 0.35056(13) 0.70707(8) 0.0444(3) Uani 1 1 d . . . . .
Si1 Si 0.19692(3) 0.00127(4) 0.53793(3) 0.04486(11) Uani 1 1 d . . . . .
Si2 Si 0.04179(3) 0.33799(5) 0.64679(3) 0.05543(14) Uani 1 1 d . . . . .
Si3 Si 0.54233(2) 0.38106(3) 0.63964(2) 0.03238(8) Uani 1 1 d . . . . .
Zr1 Zr 0.35811(2) 0.41949(2) 0.68883(2) 0.02855(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(2) . ?
C1 N1 1.3892(19) . ?
C1 N2 1.4236(19) . ?
C1 Zr1 2.5803(14) . ?
C2 C3 1.395(2) . ?
C2 Zr1 2.2079(14) . ?
C3 C4 1.216(2) . ?
C4 Si1 1.8078(17) . ?
C5 Si1 1.854(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.877(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.841(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.853(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.864(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.872(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.488(3) . ?
C11 C12 1.516(3) . ?
C11 C13 1.530(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.4663(18) . ?
C14 C16 1.511(2) . ?
C14 C15 1.520(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C21 1.419(2) . ?
C17 C18 1.440(2) . ?
C17 C25 1.504(2) . ?
C17 Zr1 2.5353(14) . ?
C18 C19 1.4300(19) . ?
C18 Si3 1.8718(15) . ?
C18 Zr1 2.4934(13) . ?
C19 C20 1.406(2) . ?
C19 Zr1 2.4944(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.411(2) . ?
C20 Zr1 2.5706(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.495(2) . ?
C21 Zr1 2.6017(14) . ?
C22 C23 1.526(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.537(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.427(2) . ?
C26 C27 1.4342(19) . ?
C26 C34 1.508(2) . ?
C26 Zr1 2.5120(14) . ?
C27 C28 1.4228(19) . ?
C27 Si3 1.8677(15) . ?
C27 Zr1 2.5252(13) . ?
C28 C29 1.412(2) . ?
C28 Zr1 2.5000(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(2) . ?
C29 Zr1 2.5442(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.504(2) . ?
C30 Zr1 2.5622(14) . ?
C31 C32 1.522(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.498(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 Si3 1.8598(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si3 1.8622(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 Zr1 2.1345(12) . ?
N2 Si2 1.7442(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 113.72(12) . . ?
C2 C1 N2 125.77(14) . . ?
N1 C1 N2 120.13(13) . . ?
C2 C1 Zr1 58.81(8) . . ?
N1 C1 Zr1 55.78(7) . . ?
N2 C1 Zr1 164.80(11) . . ?
C1 C2 C3 125.90(14) . . ?
C1 C2 Zr1 88.75(9) . . ?
C3 C2 Zr1 137.09(11) . . ?
C4 C3 C2 174.74(17) . . ?
C3 C4 Si1 174.58(16) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 111.63(18) . . ?
N2 C11 C13 112.71(19) . . ?
C12 C11 C13 111.00(18) . . ?
N2 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
C13 C11 H11 107.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C16 109.27(13) . . ?
N1 C14 C15 111.97(14) . . ?
C16 C14 C15 110.88(15) . . ?
N1 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C17 C18 108.61(13) . . ?
C21 C17 C25 122.37(14) . . ?
C18 C17 C25 128.91(13) . . ?
C21 C17 Zr1 76.56(8) . . ?
C18 C17 Zr1 71.77(8) . . ?
C25 C17 Zr1 120.97(10) . . ?
C19 C18 C17 105.92(12) . . ?
C19 C18 Si3 120.51(11) . . ?
C17 C18 Si3 129.26(11) . . ?
C19 C18 Zr1 73.38(8) . . ?
C17 C18 Zr1 74.97(8) . . ?
Si3 C18 Zr1 98.58(6) . . ?
C20 C19 C18 109.19(13) . . ?
C20 C19 Zr1 76.89(8) . . ?
C18 C19 Zr1 73.30(8) . . ?
C20 C19 H19 125.4 . . ?
C18 C19 H19 125.4 . . ?
Zr1 C19 H19 116.3 . . ?
C19 C20 C21 108.42(13) . . ?
C19 C20 Zr1 70.93(8) . . ?
C21 C20 Zr1 75.39(8) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
Zr1 C20 H20 119.7 . . ?
C20 C21 C17 107.85(13) . . ?
C20 C21 C22 128.98(14) . . ?
C17 C21 C22 123.17(14) . . ?
C20 C21 Zr1 72.95(8) . . ?
C17 C21 Zr1 71.40(8) . . ?
C22 C21 Zr1 121.39(10) . . ?
C21 C22 C23 110.01(14) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.08(14) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 112.36(15) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C17 C25 C24 111.83(13) . . ?
C17 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C17 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C30 C26 C27 108.75(13) . . ?
C30 C26 C34 121.50(13) . . ?
C27 C26 C34 129.35(13) . . ?
C30 C26 Zr1 75.61(8) . . ?
C27 C26 Zr1 73.96(8) . . ?
C34 C26 Zr1 122.42(9) . . ?
C28 C27 C26 105.92(12) . . ?
C28 C27 Si3 120.72(11) . . ?
C26 C27 Si3 127.26(10) . . ?
C28 C27 Zr1 72.58(8) . . ?
C26 C27 Zr1 72.95(8) . . ?
Si3 C27 Zr1 97.60(6) . . ?
C29 C28 C27 109.39(13) . . ?
C29 C28 Zr1 75.47(8) . . ?
C27 C28 Zr1 74.53(8) . . ?
C29 C28 H28 125.3 . . ?
C27 C28 H28 125.3 . . ?
Zr1 C28 H28 116.6 . . ?
C30 C29 C28 108.28(13) . . ?
C30 C29 Zr1 74.72(8) . . ?
C28 C29 Zr1 72.03(8) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
Zr1 C29 H29 119.2 . . ?
C29 C30 C26 107.59(13) . . ?
C29 C30 C31 128.68(14) . . ?
C26 C30 C31 123.59(14) . . ?
C29 C30 Zr1 73.31(8) . . ?
C26 C30 Zr1 71.74(8) . . ?
C31 C30 Zr1 123.75(10) . . ?
C30 C31 C32 110.46(14) . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 113.08(16) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 112.09(17) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C26 C34 C33 111.14(14) . . ?
C26 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C26 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 C14 120.69(12) . . ?
C1 N1 Zr1 91.66(8) . . ?
C14 N1 Zr1 146.55(10) . . ?
C1 N2 C11 112.59(13) . . ?
C1 N2 Si2 122.43(12) . . ?
C11 N2 Si2 123.40(11) . . ?
C4 Si1 C7 111.85(12) . . ?
C4 Si1 C5 111.05(10) . . ?
C7 Si1 C5 110.45(12) . . ?
C4 Si1 C6 106.56(11) . . ?
C7 Si1 C6 109.69(17) . . ?
C5 Si1 C6 107.04(14) . . ?
N2 Si2 C8 111.09(9) . . ?
N2 Si2 C9 113.46(11) . . ?
C8 Si2 C9 108.02(12) . . ?
N2 Si2 C10 110.16(11) . . ?
C8 Si2 C10 106.07(14) . . ?
C9 Si2 C10 107.71(13) . . ?
C35 Si3 C36 110.94(7) . . ?
C35 Si3 C27 112.77(7) . . ?
C36 Si3 C27 110.49(7) . . ?
C35 Si3 C18 111.85(7) . . ?
C36 Si3 C18 113.86(7) . . ?
C27 Si3 C18 96.20(6) . . ?
N1 Zr1 C2 64.64(5) . . ?
N1 Zr1 C18 140.50(5) . . ?
C2 Zr1 C18 121.96(5) . . ?
N1 Zr1 C19 114.37(5) . . ?
C2 Zr1 C19 141.17(5) . . ?
C18 Zr1 C19 33.32(5) . . ?
N1 Zr1 C28 131.27(5) . . ?
C2 Zr1 C28 83.74(5) . . ?
C18 Zr1 C28 87.29(5) . . ?
C19 Zr1 C28 113.45(5) . . ?
N1 Zr1 C26 120.05(5) . . ?
C2 Zr1 C26 128.67(5) . . ?
C18 Zr1 C26 87.33(5) . . ?
C19 Zr1 C26 87.03(5) . . ?
C28 Zr1 C26 54.13(5) . . ?
N1 Zr1 C27 149.53(5) . . ?
C2 Zr1 C27 116.37(5) . . ?
C18 Zr1 C27 67.36(5) . . ?
C19 Zr1 C27 84.24(5) . . ?
C28 Zr1 C27 32.89(4) . . ?
C26 Zr1 C27 33.08(4) . . ?
N1 Zr1 C17 119.42(5) . . ?
C2 Zr1 C17 91.03(5) . . ?
C18 Zr1 C17 33.26(5) . . ?
C19 Zr1 C17 54.18(5) . . ?
C28 Zr1 C17 95.88(5) . . ?
C26 Zr1 C17 118.24(5) . . ?
C27 Zr1 C17 90.96(5) . . ?
N1 Zr1 C29 100.75(5) . . ?
C2 Zr1 C29 74.92(5) . . ?
C18 Zr1 C29 118.72(5) . . ?
C19 Zr1 C29 137.51(5) . . ?
C28 Zr1 C29 32.50(5) . . ?
C26 Zr1 C29 53.76(5) . . ?
C27 Zr1 C29 54.31(5) . . ?
C17 Zr1 C29 126.50(5) . . ?
N1 Zr1 C30 95.13(5) . . ?
C2 Zr1 C30 100.56(5) . . ?
C18 Zr1 C30 118.83(5) . . ?
C19 Zr1 C30 117.81(5) . . ?
C28 Zr1 C30 53.63(5) . . ?
C26 Zr1 C30 32.65(5) . . ?
C27 Zr1 C30 54.40(5) . . ?
C17 Zr1 C30 145.14(5) . . ?
C29 Zr1 C30 31.96(5) . . ?
N1 Zr1 C20 86.85(5) . . ?
C2 Zr1 C20 115.20(5) . . ?
C18 Zr1 C20 54.29(5) . . ?
C19 Zr1 C20 32.18(5) . . ?
C28 Zr1 C20 141.58(5) . . ?
C26 Zr1 C20 116.09(5) . . ?
C27 Zr1 C20 116.05(5) . . ?
C17 Zr1 C20 53.24(5) . . ?
C29 Zr1 C20 169.47(5) . . ?
C30 Zr1 C20 140.92(5) . . ?
N1 Zr1 C1 32.56(5) . . ?
C2 Zr1 C1 32.44(5) . . ?
C18 Zr1 C1 143.67(5) . . ?
C19 Zr1 C1 138.00(5) . . ?
C28 Zr1 C1 106.60(5) . . ?
C26 Zr1 C1 128.19(5) . . ?
C27 Zr1 C1 137.67(5) . . ?
C17 Zr1 C1 110.70(5) . . ?
C29 Zr1 C1 84.19(5) . . ?
C30 Zr1 C1 95.69(5) . . ?
C20 Zr1 C1 105.90(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
N1 C1 C2 C3 162.95(15) . . . . ?
N2 C1 C2 C3 -9.9(3) . . . . ?
Zr1 C1 C2 C3 152.68(18) . . . . ?
N1 C1 C2 Zr1 10.27(13) . . . . ?
N2 C1 C2 Zr1 -162.59(15) . . . . ?
C21 C17 C18 C19 0.96(15) . . . . ?
C25 C17 C18 C19 177.13(14) . . . . ?
Zr1 C17 C18 C19 -67.38(9) . . . . ?
C21 C17 C18 Si3 157.19(11) . . . . ?
C25 C17 C18 Si3 -26.6(2) . . . . ?
Zr1 C17 C18 Si3 88.85(11) . . . . ?
C21 C17 C18 Zr1 68.34(10) . . . . ?
C25 C17 C18 Zr1 -115.49(15) . . . . ?
C17 C18 C19 C20 -0.71(15) . . . . ?
Si3 C18 C19 C20 -159.47(10) . . . . ?
Zr1 C18 C19 C20 -69.20(10) . . . . ?
C17 C18 C19 Zr1 68.49(9) . . . . ?
Si3 C18 C19 Zr1 -90.27(9) . . . . ?
C18 C19 C20 C21 0.20(16) . . . . ?
Zr1 C19 C20 C21 -66.64(10) . . . . ?
C18 C19 C20 Zr1 66.83(9) . . . . ?
C19 C20 C21 C17 0.41(16) . . . . ?
Zr1 C20 C21 C17 -63.30(10) . . . . ?
C19 C20 C21 C22 -179.36(15) . . . . ?
Zr1 C20 C21 C22 116.92(16) . . . . ?
C19 C20 C21 Zr1 63.72(10) . . . . ?
C18 C17 C21 C20 -0.86(16) . . . . ?
C25 C17 C21 C20 -177.33(13) . . . . ?
Zr1 C17 C21 C20 64.32(10) . . . . ?
C18 C17 C21 C22 178.93(13) . . . . ?
C25 C17 C21 C22 2.5(2) . . . . ?
Zr1 C17 C21 C22 -115.89(14) . . . . ?
C18 C17 C21 Zr1 -65.18(9) . . . . ?
C25 C17 C21 Zr1 118.35(14) . . . . ?
C20 C21 C22 C23 157.69(16) . . . . ?
C17 C21 C22 C23 -22.1(2) . . . . ?
Zr1 C21 C22 C23 -109.33(14) . . . . ?
C21 C22 C23 C24 50.9(2) . . . . ?
C22 C23 C24 C25 -62.96(19) . . . . ?
C21 C17 C25 C24 -11.5(2) . . . . ?
C18 C17 C25 C24 172.85(14) . . . . ?
Zr1 C17 C25 C24 81.95(15) . . . . ?
C23 C24 C25 C17 40.87(19) . . . . ?
C30 C26 C27 C28 2.64(15) . . . . ?
C34 C26 C27 C28 175.34(14) . . . . ?
Zr1 C26 C27 C28 -65.60(9) . . . . ?
C30 C26 C27 Si3 154.83(11) . . . . ?
C34 C26 C27 Si3 -32.5(2) . . . . ?
Zr1 C26 C27 Si3 86.59(10) . . . . ?
C30 C26 C27 Zr1 68.24(10) . . . . ?
C34 C26 C27 Zr1 -119.06(15) . . . . ?
C26 C27 C28 C29 -2.22(15) . . . . ?
Si3 C27 C28 C29 -156.63(10) . . . . ?
Zr1 C27 C28 C29 -68.08(10) . . . . ?
C26 C27 C28 Zr1 65.86(9) . . . . ?
Si3 C27 C28 Zr1 -88.55(9) . . . . ?
C27 C28 C29 C30 0.97(16) . . . . ?
Zr1 C28 C29 C30 -66.49(10) . . . . ?
C27 C28 C29 Zr1 67.46(10) . . . . ?
C28 C29 C30 C26 0.70(16) . . . . ?
Zr1 C29 C30 C26 -64.02(10) . . . . ?
C28 C29 C30 C31 -175.09(14) . . . . ?
Zr1 C29 C30 C31 120.20(15) . . . . ?
C28 C29 C30 Zr1 64.71(10) . . . . ?
C27 C26 C30 C29 -2.10(16) . . . . ?
C34 C26 C30 C29 -175.48(12) . . . . ?
Zr1 C26 C30 C29 65.05(10) . . . . ?
C27 C26 C30 C31 173.96(13) . . . . ?
C34 C26 C30 C31 0.6(2) . . . . ?
Zr1 C26 C30 C31 -118.89(14) . . . . ?
C27 C26 C30 Zr1 -67.15(9) . . . . ?
C34 C26 C30 Zr1 119.47(13) . . . . ?
C29 C30 C31 C32 161.44(16) . . . . ?
C26 C30 C31 C32 -13.7(2) . . . . ?
Zr1 C30 C31 C32 -103.25(16) . . . . ?
C30 C31 C32 C33 44.1(2) . . . . ?
C31 C32 C33 C34 -63.3(2) . . . . ?
C30 C26 C34 C33 -16.6(2) . . . . ?
C27 C26 C34 C33 171.54(15) . . . . ?
Zr1 C26 C34 C33 75.94(16) . . . . ?
C32 C33 C34 C26 46.6(2) . . . . ?
C2 C1 N1 C14 160.43(14) . . . . ?
N2 C1 N1 C14 -26.3(2) . . . . ?
Zr1 C1 N1 C14 171.06(16) . . . . ?
C2 C1 N1 Zr1 -10.63(14) . . . . ?
N2 C1 N1 Zr1 162.67(13) . . . . ?
C16 C14 N1 C1 160.28(15) . . . . ?
C15 C14 N1 C1 -76.47(18) . . . . ?
C16 C14 N1 Zr1 -36.1(3) . . . . ?
C15 C14 N1 Zr1 87.2(2) . . . . ?
C2 C1 N2 C11 108.76(19) . . . . ?
N1 C1 N2 C11 -63.7(2) . . . . ?
Zr1 C1 N2 C11 6.2(5) . . . . ?
C2 C1 N2 Si2 -57.4(2) . . . . ?
N1 C1 N2 Si2 130.20(14) . . . . ?
Zr1 C1 N2 Si2 -159.9(3) . . . . ?
C12 C11 N2 C1 -82.12(19) . . . . ?
C13 C11 N2 C1 152.15(17) . . . . ?
C12 C11 N2 Si2 83.85(19) . . . . ?
C13 C11 N2 Si2 -41.9(2) . . . . ?
C1 N2 Si2 C8 -4.62(17) . . . . ?
C11 N2 Si2 C8 -169.25(16) . . . . ?
C1 N2 Si2 C9 117.30(15) . . . . ?
C11 N2 Si2 C9 -47.32(18) . . . . ?
C1 N2 Si2 C10 -121.86(17) . . . . ?
C11 N2 Si2 C10 73.5(2) . . . . ?
C28 C27 Si3 C35 -164.58(11) . . . . ?
C26 C27 Si3 C35 46.88(14) . . . . ?
Zr1 C27 Si3 C35 121.21(7) . . . . ?
C28 C27 Si3 C36 -39.78(13) . . . . ?
C26 C27 Si3 C36 171.67(12) . . . . ?
Zr1 C27 Si3 C36 -114.00(7) . . . . ?
C28 C27 Si3 C18 78.57(12) . . . . ?
C26 C27 Si3 C18 -69.97(13) . . . . ?
Zr1 C27 Si3 C18 4.36(6) . . . . ?
C19 C18 Si3 C35 -46.30(13) . . . . ?
C17 C18 Si3 C35 160.44(13) . . . . ?
Zr1 C18 Si3 C35 -122.01(7) . . . . ?
C19 C18 Si3 C36 -173.06(11) . . . . ?
C17 C18 Si3 C36 33.68(15) . . . . ?
Zr1 C18 Si3 C36 111.24(7) . . . . ?
C19 C18 Si3 C27 71.28(12) . . . . ?
C17 C18 Si3 C27 -81.98(13) . . . . ?
Zr1 C18 Si3 C27 -4.42(6) . . . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_AX2277
_database_code_depnum_ccdc_archive 'CCDC 2244181'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 N2 Si4 Zr'
_chemical_formula_weight         716.37

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.1087(15)
_cell_length_b                   9.4536(12)
_cell_length_c                   16.977(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.580(2)
_cell_angle_gamma                90
_cell_volume                     1926.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.73

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            81962
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.697
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9317
_reflns_number_gt                8997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+0.4008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9317
_refine_ls_number_parameters     400
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42076(17) 0.2104(2) 0.31929(12) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.31989(18) 0.1925(2) 0.32746(12) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.20726(17) 0.1691(2) 0.32786(13) 0.0229(4) Uani 1 1 d . . . . .
C4 C 0.15782(16) 0.1149(2) 0.25086(12) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.67208(18) 0.2621(4) 0.33459(16) 0.0371(6) Uani 1 1 d . . . . .
H5A H 0.669181 0.245538 0.277374 0.056 Uiso 1 1 calc R U . . .
H5B H 0.744343 0.230885 0.361876 0.056 Uiso 1 1 calc R U . . .
H5C H 0.662416 0.363260 0.344309 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5560(3) 0.2119(4) 0.47859(16) 0.0539(9) Uani 1 1 d . . . . .
H6A H 0.538599 0.312813 0.481561 0.081 Uiso 1 1 calc R U . . .
H6B H 0.629031 0.193217 0.509119 0.081 Uiso 1 1 calc R U . . .
H6C H 0.498993 0.156467 0.500687 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5817(3) -0.0343(3) 0.36643(19) 0.0451(7) Uani 1 1 d . . . . .
H7A H 0.521260 -0.084663 0.387620 0.068 Uiso 1 1 calc R U . . .
H7B H 0.653043 -0.059376 0.397461 0.068 Uiso 1 1 calc R U . . .
H7C H 0.582702 -0.061171 0.310770 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1978(3) 0.3992(4) 0.4483(2) 0.0628(10) Uani 1 1 d . . . . .
H8A H 0.181273 0.421762 0.501818 0.094 Uiso 1 1 calc R U . . .
H8B H 0.159419 0.466611 0.410188 0.094 Uiso 1 1 calc R U . . .
H8C H 0.278370 0.405518 0.446988 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2068(3) 0.0955(5) 0.50296(18) 0.0708(12) Uani 1 1 d . . . . .
H9A H 0.288331 0.095598 0.507570 0.106 Uiso 1 1 calc R U . . .
H9B H 0.178918 -0.000540 0.491284 0.106 Uiso 1 1 calc R U . . .
H9C H 0.183453 0.127845 0.553067 0.106 Uiso 1 1 calc R U . . .
C10 C -0.0057(2) 0.2154(4) 0.41184(18) 0.0561(11) Uani 1 1 d . . . . .
H10A H -0.035878 0.279101 0.368775 0.084 Uiso 1 1 calc R U . . .
H10B H -0.033148 0.119214 0.399940 0.084 Uiso 1 1 calc R U . . .
H10C H -0.029556 0.247314 0.461850 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2003(2) -0.1830(3) 0.31714(18) 0.0392(6) Uani 1 1 d . . . . .
H11A H 0.252026 -0.161725 0.278940 0.059 Uiso 1 1 calc R U . . .
H11B H 0.203665 -0.284166 0.329782 0.059 Uiso 1 1 calc R U . . .
H11C H 0.221130 -0.128108 0.365802 0.059 Uiso 1 1 calc R U . . .
C12 C -0.0395(3) -0.1746(4) 0.3488(2) 0.0564(9) Uani 1 1 d . . . . .
H12A H -0.012203 -0.126832 0.398800 0.085 Uiso 1 1 calc R U . . .
H12B H -0.041679 -0.276956 0.357775 0.085 Uiso 1 1 calc R U . . .
H12C H -0.114641 -0.140678 0.329320 0.085 Uiso 1 1 calc R U . . .
C13 C 0.0136(2) -0.2522(4) 0.18545(18) 0.0473(6) Uani 1 1 d . . . . .
H13A H -0.063995 -0.232522 0.163952 0.071 Uiso 1 1 calc R U . . .
H13B H 0.020842 -0.351502 0.201911 0.071 Uiso 1 1 calc R U . . .
H13C H 0.061778 -0.233791 0.144510 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1879(2) 0.0349(3) 0.19279(16) 0.0380(6) Uani 1 1 d . . . . .
H14A H -0.188300 -0.065382 0.178065 0.057 Uiso 1 1 calc R U . . .
H14B H -0.249203 0.083633 0.160239 0.057 Uiso 1 1 calc R U . . .
H14C H -0.197264 0.043666 0.249043 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0308(2) 0.0893(3) 0.07004(15) 0.0389(6) Uani 1 1 d . . . . .
H15A H 0.039662 0.133117 0.060664 0.058 Uiso 1 1 calc R U . . .
H15B H -0.092360 0.132809 0.035079 0.058 Uiso 1 1 calc R U . . .
H15C H -0.028359 -0.012249 0.058812 0.058 Uiso 1 1 calc R U . . .
C16 C -0.0600(2) 0.3098(3) 0.19580(18) 0.0413(6) Uani 1 1 d . . . . .
H16A H -0.092779 0.324754 0.244945 0.062 Uiso 1 1 calc R U . . .
H16B H -0.106495 0.355976 0.151516 0.062 Uiso 1 1 calc R U . . .
H16C H 0.015072 0.350379 0.201540 0.062 Uiso 1 1 calc R U . . .
C17 C 0.21691(19) 0.4422(2) 0.13332(14) 0.0253(4) Uani 1 1 d . . . . .
H17 H 0.145685 0.416183 0.106976 0.030 Uiso 1 1 calc R U . . .
C18 C 0.24212(19) 0.4661(2) 0.21563(14) 0.0250(4) Uani 1 1 d . . . . .
H18 H 0.192889 0.453718 0.254269 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3553(2) 0.5125(2) 0.23036(14) 0.0252(4) Uani 1 1 d . . . . .
C20 C 0.4234(2) 0.5577(2) 0.30040(15) 0.0317(5) Uani 1 1 d . . . . .
H20 H 0.395667 0.556646 0.350216 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5291(2) 0.6028(3) 0.29498(17) 0.0383(6) Uani 1 1 d . . . . .
H21 H 0.574371 0.635577 0.341360 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5731(2) 0.6017(3) 0.22117(18) 0.0389(6) Uani 1 1 d . . . . .
H22 H 0.647102 0.633733 0.219508 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5114(2) 0.5558(3) 0.15269(17) 0.0321(5) Uani 1 1 d . . . . .
H23 H 0.542369 0.554075 0.104104 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3997(2) 0.5107(2) 0.15567(15) 0.0252(5) Uani 1 1 d . . . . .
C25 C 0.3131(2) 0.4626(2) 0.09562(14) 0.0253(5) Uani 1 1 d . . . . .
C26 C 0.3217(2) 0.4415(3) 0.00890(14) 0.0319(6) Uani 1 1 d . . . . .
H26A H 0.331360 0.534529 -0.016090 0.038 Uiso 1 1 calc R U . . .
H26B H 0.251583 0.399251 -0.017419 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4201(2) 0.3447(3) -0.00397(14) 0.0328(5) Uani 1 1 d . . . . .
H27A H 0.407884 0.306419 -0.058712 0.039 Uiso 1 1 calc R U . . .
H27B H 0.489472 0.401342 0.001543 0.039 Uiso 1 1 calc R U . . .
C28 C 0.43417(18) 0.2243(2) 0.05386(13) 0.0250(5) Uani 1 1 d . . . . .
C29 C 0.52195(19) 0.2085(2) 0.11674(14) 0.0270(5) Uani 1 1 d . . . . .
H29 H 0.582332 0.272615 0.128302 0.032 Uiso 1 1 calc R U . . .
C30 C 0.50721(18) 0.0835(2) 0.16011(14) 0.0250(4) Uani 1 1 d . . . . .
H30 H 0.552434 0.052673 0.206950 0.030 Uiso 1 1 calc R U . . .
C31 C 0.41177(18) 0.0127(2) 0.12036(13) 0.0222(4) Uani 1 1 d . . . . .
C32 C 0.3629(2) -0.1200(2) 0.13311(15) 0.0277(5) Uani 1 1 d . . . . .
H32 H 0.392633 -0.178376 0.176314 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2725(2) -0.1624(3) 0.08230(17) 0.0348(6) Uani 1 1 d . . . . .
H33 H 0.239089 -0.251296 0.090368 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2269(2) -0.0759(3) 0.01722(16) 0.0360(6) Uani 1 1 d . . . . .
H34 H 0.164046 -0.108935 -0.017243 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2710(2) 0.0531(3) 0.00295(14) 0.0285(5) Uani 1 1 d . . . . .
H35 H 0.239262 0.109897 -0.040378 0.034 Uiso 1 1 calc R U . . .
C36 C 0.36581(18) 0.1000(2) 0.05472(12) 0.0221(4) Uani 1 1 d . . . . .
N1 N 0.21059(14) 0.13096(19) 0.18896(11) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.05214(14) 0.0432(2) 0.24454(11) 0.0212(3) Uani 1 1 d . . . . .
Si1 Si 0.55878(5) 0.16085(7) 0.37297(4) 0.02646(13) Uani 1 1 d . . . . .
Si2 Si 0.14926(5) 0.21642(7) 0.42123(4) 0.02995(16) Uani 1 1 d . . . . .
Si3 Si 0.05602(6) -0.13540(7) 0.27321(4) 0.02918(14) Uani 1 1 d . . . . .
Si4 Si -0.05230(5) 0.11639(7) 0.17563(4) 0.02618(13) Uani 1 1 d . . . . .
Zr1 Zr 0.34769(2) 0.24944(2) 0.18206(2) 0.01666(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.259(3) . ?
C1 Si1 1.855(2) . ?
C1 Zr1 2.409(2) . ?
C2 C3 1.383(3) . ?
C2 Zr1 2.592(2) . ?
C3 C4 1.457(3) . ?
C3 Si2 1.871(2) . ?
C4 N1 1.309(3) . ?
C4 N2 1.439(3) . ?
C5 Si1 1.860(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.861(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.871(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.863(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.861(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.862(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.862(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.875(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si3 1.871(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si4 1.871(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si4 1.863(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si4 1.865(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.409(3) . ?
C17 C25 1.414(3) . ?
C17 Zr1 2.483(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.429(3) . ?
C18 Zr1 2.519(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(3) . ?
C19 C24 1.441(3) . ?
C19 Zr1 2.616(2) . ?
C20 C21 1.364(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.425(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.426(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.436(3) . ?
C24 Zr1 2.602(2) . ?
C25 C26 1.503(3) . ?
C25 Zr1 2.495(2) . ?
C26 C27 1.541(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.498(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.411(3) . ?
C28 C36 1.438(3) . ?
C28 Zr1 2.548(2) . ?
C29 C30 1.416(3) . ?
C29 Zr1 2.540(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.426(3) . ?
C30 Zr1 2.553(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.416(3) . ?
C31 C36 1.439(3) . ?
C31 Zr1 2.631(2) . ?
C32 C33 1.362(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.426(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.421(3) . ?
C35 H35 0.9500 . ?
C36 Zr1 2.616(2) . ?
N1 Zr1 2.0188(18) . ?
N2 Si4 1.7482(19) . ?
N2 Si3 1.756(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Si1 137.42(18) . . ?
C2 C1 Zr1 83.64(14) . . ?
Si1 C1 Zr1 134.91(11) . . ?
C1 C2 C3 173.8(2) . . ?
C1 C2 Zr1 67.49(13) . . ?
C3 C2 Zr1 106.86(14) . . ?
C2 C3 C4 109.92(18) . . ?
C2 C3 Si2 116.54(16) . . ?
C4 C3 Si2 133.51(16) . . ?
N1 C4 N2 121.21(19) . . ?
N1 C4 C3 119.54(19) . . ?
N2 C4 C3 119.24(18) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C25 110.1(2) . . ?
C18 C17 Zr1 75.05(12) . . ?
C25 C17 Zr1 73.96(12) . . ?
C18 C17 H17 125.0 . . ?
C25 C17 H17 125.0 . . ?
Zr1 C17 H17 117.8 . . ?
C17 C18 C19 107.5(2) . . ?
C17 C18 Zr1 72.25(12) . . ?
C19 C18 Zr1 77.60(12) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
Zr1 C18 H18 116.1 . . ?
C20 C19 C18 132.5(2) . . ?
C20 C19 C24 119.9(2) . . ?
C18 C19 C24 107.6(2) . . ?
C20 C19 Zr1 122.79(15) . . ?
C18 C19 Zr1 70.15(12) . . ?
C24 C19 Zr1 73.43(12) . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 118.6(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 132.6(2) . . ?
C23 C24 C19 119.5(2) . . ?
C25 C24 C19 107.9(2) . . ?
C23 C24 Zr1 122.86(16) . . ?
C25 C24 Zr1 69.59(12) . . ?
C19 C24 Zr1 74.51(12) . . ?
C17 C25 C24 106.8(2) . . ?
C17 C25 C26 126.4(2) . . ?
C24 C25 C26 126.8(2) . . ?
C17 C25 Zr1 73.04(12) . . ?
C24 C25 Zr1 77.76(12) . . ?
C26 C25 Zr1 116.18(15) . . ?
C25 C26 C27 111.9(2) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 112.42(19) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C36 106.45(19) . . ?
C29 C28 C27 125.8(2) . . ?
C36 C28 C27 127.7(2) . . ?
C29 C28 Zr1 73.57(12) . . ?
C36 C28 Zr1 76.44(11) . . ?
C27 C28 Zr1 117.70(15) . . ?
C28 C29 C30 110.3(2) . . ?
C28 C29 Zr1 74.21(12) . . ?
C30 C29 Zr1 74.39(12) . . ?
C28 C29 H29 124.8 . . ?
C30 C29 H29 124.8 . . ?
Zr1 C29 H29 118.3 . . ?
C29 C30 C31 107.2(2) . . ?
C29 C30 Zr1 73.33(12) . . ?
C31 C30 Zr1 77.07(12) . . ?
C29 C30 H30 126.4 . . ?
C31 C30 H30 126.4 . . ?
Zr1 C30 H30 115.5 . . ?
C32 C31 C30 132.3(2) . . ?
C32 C31 C36 120.0(2) . . ?
C30 C31 C36 107.66(19) . . ?
C32 C31 Zr1 122.79(15) . . ?
C30 C31 Zr1 71.04(12) . . ?
C36 C31 Zr1 73.49(11) . . ?
C33 C32 C31 118.8(2) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.2(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 122.0(2) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 118.1(2) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C35 C36 C28 131.9(2) . . ?
C35 C36 C31 119.9(2) . . ?
C28 C36 C31 108.20(19) . . ?
C35 C36 Zr1 122.06(15) . . ?
C28 C36 Zr1 71.25(11) . . ?
C31 C36 Zr1 74.69(12) . . ?
C4 N1 Zr1 127.11(15) . . ?
C4 N2 Si4 114.90(14) . . ?
C4 N2 Si3 116.17(14) . . ?
Si4 N2 Si3 123.82(11) . . ?
C1 Si1 C5 110.88(11) . . ?
C1 Si1 C6 106.17(12) . . ?
C5 Si1 C6 108.17(15) . . ?
C1 Si1 C7 110.52(12) . . ?
C5 Si1 C7 111.40(15) . . ?
C6 Si1 C7 109.53(16) . . ?
C9 Si2 C10 109.55(18) . . ?
C9 Si2 C8 108.1(2) . . ?
C10 Si2 C8 107.92(18) . . ?
C9 Si2 C3 109.85(13) . . ?
C10 Si2 C3 114.38(11) . . ?
C8 Si2 C3 106.79(13) . . ?
N2 Si3 C11 109.43(11) . . ?
N2 Si3 C13 110.62(14) . . ?
C11 Si3 C13 108.71(14) . . ?
N2 Si3 C12 112.56(13) . . ?
C11 Si3 C12 108.01(15) . . ?
C13 Si3 C12 107.39(16) . . ?
N2 Si4 C15 114.14(11) . . ?
N2 Si4 C16 108.34(11) . . ?
C15 Si4 C16 109.16(14) . . ?
N2 Si4 C14 107.76(11) . . ?
C15 Si4 C14 109.28(13) . . ?
C16 Si4 C14 107.99(14) . . ?
N1 Zr1 C1 93.37(7) . . ?
N1 Zr1 C17 86.18(7) . . ?
C1 Zr1 C17 124.85(7) . . ?
N1 Zr1 C25 113.99(7) . . ?
C1 Zr1 C25 134.77(7) . . ?
C17 Zr1 C25 33.00(8) . . ?
N1 Zr1 C18 89.56(7) . . ?
C1 Zr1 C18 92.21(7) . . ?
C17 Zr1 C18 32.70(7) . . ?
C25 Zr1 C18 54.95(8) . . ?
N1 Zr1 C29 132.67(7) . . ?
C1 Zr1 C29 100.29(8) . . ?
C17 Zr1 C29 119.76(8) . . ?
C25 Zr1 C29 87.18(8) . . ?
C18 Zr1 C29 134.29(8) . . ?
N1 Zr1 C28 115.57(7) . . ?
C1 Zr1 C28 132.21(7) . . ?
C17 Zr1 C28 95.73(7) . . ?
C25 Zr1 C28 68.23(7) . . ?
C18 Zr1 C28 123.17(7) . . ?
C29 Zr1 C28 32.21(7) . . ?
N1 Zr1 C30 108.15(7) . . ?
C1 Zr1 C30 81.87(7) . . ?
C17 Zr1 C30 149.71(8) . . ?
C25 Zr1 C30 118.79(8) . . ?
C18 Zr1 C30 161.55(7) . . ?
C29 Zr1 C30 32.28(7) . . ?
C28 Zr1 C30 54.12(7) . . ?
N1 Zr1 C2 67.56(7) . . ?
C1 Zr1 C2 28.86(7) . . ?
C17 Zr1 C2 108.22(7) . . ?
C25 Zr1 C2 134.04(7) . . ?
C18 Zr1 C2 79.63(7) . . ?
C29 Zr1 C2 127.16(7) . . ?
C28 Zr1 C2 156.06(7) . . ?
C30 Zr1 C2 101.96(7) . . ?
N1 Zr1 C24 139.11(7) . . ?
C1 Zr1 C24 104.22(7) . . ?
C17 Zr1 C24 53.44(8) . . ?
C25 Zr1 C24 32.65(7) . . ?
C18 Zr1 C24 53.75(7) . . ?
C29 Zr1 C24 80.54(7) . . ?
C28 Zr1 C24 78.79(7) . . ?
C30 Zr1 C24 110.67(8) . . ?
C2 Zr1 C24 115.21(7) . . ?
N1 Zr1 C36 84.70(7) . . ?
C1 Zr1 C36 131.02(7) . . ?
C17 Zr1 C36 103.90(7) . . ?
C25 Zr1 C36 88.62(7) . . ?
C18 Zr1 C36 136.59(7) . . ?
C29 Zr1 C36 52.53(7) . . ?
C28 Zr1 C36 32.31(7) . . ?
C30 Zr1 C36 53.14(7) . . ?
C2 Zr1 C36 135.29(7) . . ?
C24 Zr1 C36 108.77(7) . . ?
N1 Zr1 C19 120.30(7) . . ?
C1 Zr1 C19 81.33(7) . . ?
C17 Zr1 C19 53.25(7) . . ?
C25 Zr1 C19 54.06(7) . . ?
C18 Zr1 C19 32.25(7) . . ?
C29 Zr1 C19 106.54(7) . . ?
C28 Zr1 C19 110.79(7) . . ?
C30 Zr1 C19 129.30(7) . . ?
C2 Zr1 C19 84.41(7) . . ?
C24 Zr1 C19 32.06(7) . . ?
C36 Zr1 C19 140.26(7) . . ?

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
Si1 C1 C2 Zr1 -158.2(3) . . . . ?
Zr1 C2 C3 C4 28.5(2) . . . . ?
Zr1 C2 C3 Si2 -149.58(11) . . . . ?
C2 C3 C4 N1 -18.2(3) . . . . ?
Si2 C3 C4 N1 159.43(18) . . . . ?
C2 C3 C4 N2 161.13(19) . . . . ?
Si2 C3 C4 N2 -21.2(3) . . . . ?
C25 C17 C18 C19 4.0(2) . . . . ?
Zr1 C17 C18 C19 70.30(15) . . . . ?
C25 C17 C18 Zr1 -66.29(15) . . . . ?
C17 C18 C19 C20 176.6(2) . . . . ?
Zr1 C18 C19 C20 -116.7(3) . . . . ?
C17 C18 C19 C24 -2.3(2) . . . . ?
Zr1 C18 C19 C24 64.36(15) . . . . ?
C17 C18 C19 Zr1 -66.65(14) . . . . ?
C18 C19 C20 C21 -176.9(2) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
Zr1 C19 C20 C21 90.7(3) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 177.3(2) . . . . ?
C22 C23 C24 C19 -0.9(3) . . . . ?
C22 C23 C24 Zr1 -91.0(3) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
C18 C19 C24 C23 178.4(2) . . . . ?
Zr1 C19 C24 C23 -119.3(2) . . . . ?
C20 C19 C24 C25 -179.3(2) . . . . ?
C18 C19 C24 C25 -0.2(2) . . . . ?
Zr1 C19 C24 C25 62.01(15) . . . . ?
C20 C19 C24 Zr1 118.7(2) . . . . ?
C18 C19 C24 Zr1 -62.22(15) . . . . ?
C18 C17 C25 C24 -4.1(2) . . . . ?
Zr1 C17 C25 C24 -71.11(15) . . . . ?
C18 C17 C25 C26 177.4(2) . . . . ?
Zr1 C17 C25 C26 110.4(2) . . . . ?
C18 C17 C25 Zr1 66.99(15) . . . . ?
C23 C24 C25 C17 -175.8(2) . . . . ?
C19 C24 C25 C17 2.6(2) . . . . ?
Zr1 C24 C25 C17 67.82(15) . . . . ?
C23 C24 C25 C26 2.7(4) . . . . ?
C19 C24 C25 C26 -178.9(2) . . . . ?
Zr1 C24 C25 C26 -113.7(2) . . . . ?
C23 C24 C25 Zr1 116.4(3) . . . . ?
C19 C24 C25 Zr1 -65.22(15) . . . . ?
C17 C25 C26 C27 -128.1(2) . . . . ?
C24 C25 C26 C27 53.7(3) . . . . ?
Zr1 C25 C26 C27 -40.5(3) . . . . ?
C25 C26 C27 C28 39.0(3) . . . . ?
C26 C27 C28 C29 -109.6(3) . . . . ?
C26 C27 C28 C36 73.6(3) . . . . ?
C26 C27 C28 Zr1 -20.5(3) . . . . ?
C36 C28 C29 C30 -3.8(2) . . . . ?
C27 C28 C29 C30 178.9(2) . . . . ?
Zr1 C28 C29 C30 66.24(15) . . . . ?
C36 C28 C29 Zr1 -70.01(14) . . . . ?
C27 C28 C29 Zr1 112.6(2) . . . . ?
C28 C29 C30 C31 4.2(2) . . . . ?
Zr1 C29 C30 C31 70.29(14) . . . . ?
C28 C29 C30 Zr1 -66.13(15) . . . . ?
C29 C30 C31 C32 174.8(2) . . . . ?
Zr1 C30 C31 C32 -117.5(2) . . . . ?
C29 C30 C31 C36 -2.9(2) . . . . ?
Zr1 C30 C31 C36 64.86(14) . . . . ?
C29 C30 C31 Zr1 -67.72(14) . . . . ?
C30 C31 C32 C33 -177.4(2) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
Zr1 C31 C32 C33 89.0(3) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C28 176.4(2) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
C34 C35 C36 Zr1 -90.6(2) . . . . ?
C29 C28 C36 C35 -175.4(2) . . . . ?
C27 C28 C36 C35 1.9(4) . . . . ?
Zr1 C28 C36 C35 116.6(2) . . . . ?
C29 C28 C36 C31 1.9(2) . . . . ?
C27 C28 C36 C31 179.2(2) . . . . ?
Zr1 C28 C36 C31 -66.10(14) . . . . ?
C29 C28 C36 Zr1 68.01(14) . . . . ?
C27 C28 C36 Zr1 -114.7(2) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
C30 C31 C36 C35 178.24(19) . . . . ?
Zr1 C31 C36 C35 -118.51(19) . . . . ?
C32 C31 C36 C28 -177.40(19) . . . . ?
C30 C31 C36 C28 0.6(2) . . . . ?
Zr1 C31 C36 C28 63.84(14) . . . . ?
C32 C31 C36 Zr1 118.76(19) . . . . ?
C30 C31 C36 Zr1 -63.25(14) . . . . ?
N2 C4 N1 Zr1 171.18(14) . . . . ?
C3 C4 N1 Zr1 -9.5(3) . . . . ?
N1 C4 N2 Si4 -57.7(2) . . . . ?
C3 C4 N2 Si4 122.97(18) . . . . ?
N1 C4 N2 Si3 98.1(2) . . . . ?
C3 C4 N2 Si3 -81.3(2) . . . . ?
C2 C1 Si1 C5 -167.3(3) . . . . ?
Zr1 C1 Si1 C5 44.05(19) . . . . ?
C2 C1 Si1 C6 -50.0(3) . . . . ?
Zr1 C1 Si1 C6 161.31(17) . . . . ?
C2 C1 Si1 C7 68.7(3) . . . . ?
Zr1 C1 Si1 C7 -79.99(18) . . . . ?
C2 C3 Si2 C9 -67.5(3) . . . . ?
C4 C3 Si2 C9 115.0(3) . . . . ?
C2 C3 Si2 C10 168.9(2) . . . . ?
C4 C3 Si2 C10 -8.7(3) . . . . ?
C2 C3 Si2 C8 49.6(2) . . . . ?
C4 C3 Si2 C8 -128.0(3) . . . . ?
C4 N2 Si3 C11 6.6(2) . . . . ?
Si4 N2 Si3 C11 159.98(14) . . . . ?
C4 N2 Si3 C13 -113.12(17) . . . . ?
Si4 N2 Si3 C13 40.23(16) . . . . ?
C4 N2 Si3 C12 126.74(19) . . . . ?
Si4 N2 Si3 C12 -79.91(18) . . . . ?
C4 N2 Si4 C15 70.85(19) . . . . ?
Si3 N2 Si4 C15 -82.80(17) . . . . ?
C4 N2 Si4 C16 -50.99(19) . . . . ?
Si3 N2 Si4 C16 155.36(14) . . . . ?
C4 N2 Si4 C14 -167.58(16) . . . . ?
Si3 N2 Si4 C14 38.76(16) . . . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_ax2278_sq
_database_code_depnum_ccdc_archive 'CCDC 2244176'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 N2 Si2 Zr'
_chemical_formula_weight         664.22

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

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

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

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

_cell_length_a                   10.8751(7)
_cell_length_b                   12.8716(8)
_cell_length_c                   15.1684(10)
_cell_angle_alpha                108.3645(12)
_cell_angle_beta                 99.5141(12)
_cell_angle_gamma                96.7831(12)
_cell_volume                     1954.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.21

_exptl_crystal_description       'part of a needle'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            71613
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.448
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9427
_reflns_number_gt                8277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.2022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9427
_refine_ls_number_parameters     399
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62720(16) 0.84903(14) 0.74040(12) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.72653(17) 0.80144(14) 0.71058(12) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.75888(18) 0.70168(16) 0.71686(13) 0.0300(4) Uani 1 1 d . . . . .
C4 C 0.7946(2) 0.61572(17) 0.71684(16) 0.0381(4) Uani 1 1 d . . . . .
C5 C 0.9872(4) 0.4950(3) 0.7906(3) 0.0850(12) Uani 1 1 d . . . . .
H5A H 1.053272 0.556143 0.794719 0.128 Uiso 1 1 calc R U . . .
H5B H 1.019913 0.425114 0.774288 0.128 Uiso 1 1 calc R U . . .
H5C H 0.962541 0.509673 0.852089 0.128 Uiso 1 1 calc R U . . .
C6 C 0.8997(3) 0.4459(3) 0.5815(2) 0.0737(9) Uani 1 1 d . . . . .
H6A H 0.828594 0.440876 0.530499 0.111 Uiso 1 1 calc R U . . .
H6B H 0.927652 0.373942 0.568459 0.111 Uiso 1 1 calc R U . . .
H6C H 0.969976 0.503195 0.584953 0.111 Uiso 1 1 calc R U . . .
C7 C 0.7168(3) 0.3730(2) 0.6893(3) 0.0810(10) Uani 1 1 d . . . . .
H7A H 0.695523 0.386089 0.751724 0.122 Uiso 1 1 calc R U . . .
H7B H 0.743040 0.300462 0.668099 0.122 Uiso 1 1 calc R U . . .
H7C H 0.642270 0.373685 0.643353 0.122 Uiso 1 1 calc R U . . .
C8 C 0.4526(2) 0.62329(19) 0.59010(15) 0.0422(5) Uani 1 1 d . . . . .
H8A H 0.440830 0.677248 0.557465 0.063 Uiso 1 1 calc R U . . .
H8B H 0.392958 0.553484 0.554442 0.063 Uiso 1 1 calc R U . . .
H8C H 0.539603 0.609256 0.594168 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4310(3) 0.57145(19) 0.76847(19) 0.0590(7) Uani 1 1 d . . . . .
H9A H 0.515424 0.551441 0.772242 0.089 Uiso 1 1 calc R U . . .
H9B H 0.366903 0.505346 0.730403 0.089 Uiso 1 1 calc R U . . .
H9C H 0.414937 0.600404 0.832659 0.089 Uiso 1 1 calc R U . . .
C10 C 0.2560(2) 0.7066(3) 0.6984(2) 0.0582(7) Uani 1 1 d . . . . .
H10A H 0.230612 0.721574 0.759592 0.087 Uiso 1 1 calc R U . . .
H10B H 0.198992 0.641074 0.650924 0.087 Uiso 1 1 calc R U . . .
H10C H 0.251325 0.771111 0.677630 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5493(2) 0.85723(16) 0.88254(14) 0.0369(4) Uani 1 1 d . . . . .
H11 H 0.588959 0.936668 0.897519 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4256(3) 0.8582(2) 0.91687(18) 0.0522(6) Uani 1 1 d . . . . .
H12A H 0.369905 0.894731 0.883507 0.078 Uiso 1 1 calc R U . . .
H12B H 0.443285 0.898861 0.985452 0.078 Uiso 1 1 calc R U . . .
H12C H 0.383835 0.781480 0.903753 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6414(3) 0.8073(2) 0.93792(16) 0.0539(6) Uani 1 1 d . . . . .
H13A H 0.599739 0.733948 0.934567 0.081 Uiso 1 1 calc R U . . .
H13B H 0.666915 0.856376 1.004523 0.081 Uiso 1 1 calc R U . . .
H13C H 0.716473 0.799598 0.910189 0.081 Uiso 1 1 calc R U . . .
C14 C 0.51684(17) 1.00617(15) 0.73881(14) 0.0283(4) Uani 1 1 d . . . . .
H14 H 0.467418 0.984097 0.782141 0.034 Uiso 1 1 calc R U . . .
C15 C 0.43487(18) 0.96051(19) 0.63810(15) 0.0367(4) Uani 1 1 d . . . . .
H15A H 0.482071 0.980797 0.594424 0.055 Uiso 1 1 calc R U . . .
H15B H 0.357225 0.992189 0.637076 0.055 Uiso 1 1 calc R U . . .
H15C H 0.412718 0.879263 0.618204 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5502(2) 1.13254(17) 0.77363(17) 0.0398(5) Uani 1 1 d . . . . .
H16A H 0.598051 1.159826 0.839669 0.060 Uiso 1 1 calc R U . . .
H16B H 0.472176 1.163518 0.770026 0.060 Uiso 1 1 calc R U . . .
H16C H 0.601896 1.155725 0.733626 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0191(2) 0.9287(2) 0.80679(15) 0.0459(6) Uani 1 1 d . . . . .
H17 H 1.045256 0.861709 0.774306 0.055 Uiso 1 1 calc R U . . .
C18 C 0.93303(19) 0.93911(18) 0.86957(14) 0.0365(4) Uani 1 1 d . . . . .
H18 H 0.893386 0.880911 0.886956 0.044 Uiso 1 1 calc R U . . .
C19 C 0.91760(18) 1.05023(17) 0.90079(13) 0.0315(4) Uani 1 1 d . . . . .
C20 C 0.8411(2) 1.10647(18) 0.96970(14) 0.0397(5) Uani 1 1 d D . . . .
H20A H 0.845268 1.074506 1.021323 0.048 Uiso 1 1 calc R U . . .
H20B H 0.751306 1.092693 0.936459 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8906(3) 1.23043(19) 1.01189(18) 0.0557(6) Uani 1 1 d D . . . .
H21A H 0.829939 1.267438 1.047230 0.067 Uiso 1 1 calc R U . . .
H21B H 0.972525 1.244919 1.057346 0.067 Uiso 1 1 calc R U . . .
C22 C 0.9088(3) 1.2784(2) 0.93507(19) 0.0661(8) Uani 1 1 d D . . . .
H22A H 0.932718 1.360429 0.963905 0.079 Uiso 1 1 calc R U . . .
H22B H 0.827487 1.260835 0.888362 0.079 Uiso 1 1 calc R U . . .
C23 C 1.0106(3) 1.2333(2) 0.88336(18) 0.0608(7) Uani 1 1 d D . . . .
H23A H 1.005364 1.252913 0.824933 0.073 Uiso 1 1 calc R U . . .
H23B H 1.095474 1.268247 0.924750 0.073 Uiso 1 1 calc R U . . .
C24 C 0.9943(2) 1.10824(19) 0.85723(14) 0.0382(5) Uani 1 1 d . . . . .
C25 C 1.05832(19) 1.0330(2) 0.80120(15) 0.0450(6) Uani 1 1 d . . . . .
C26 C 1.1453(2) 1.0650(3) 0.74164(17) 0.0708(10) Uani 1 1 d D . . . .
H26A H 1.153895 1.145944 0.753502 0.085 Uiso 1 1 calc R U . . .
H26B H 1.230444 1.049232 0.761380 0.085 Uiso 1 1 calc R U . . .
C27 C 1.0963(2) 1.0030(3) 0.63761(16) 0.0554(7) Uani 1 1 d D . . . .
H27A H 1.116990 0.927334 0.622052 0.067 Uiso 1 1 calc R U . . .
H27B H 1.139714 1.041623 0.601126 0.067 Uiso 1 1 calc R U . . .
C28 C 0.95538(18) 0.99382(19) 0.60747(14) 0.0353(4) Uani 1 1 d . . . . .
C29 C 0.88230(19) 1.07975(17) 0.62319(14) 0.0340(4) Uani 1 1 d . . . . .
H29 H 0.914148 1.156907 0.655551 0.041 Uiso 1 1 calc R U . . .
C30 C 0.75381(18) 1.03026(16) 0.58218(13) 0.0282(4) Uani 1 1 d . . . . .
H30 H 0.684347 1.068604 0.582096 0.034 Uiso 1 1 calc R U . . .
C31 C 0.74621(17) 0.91432(15) 0.54143(12) 0.0264(3) Uani 1 1 d . . . . .
C32 C 0.6330(2) 0.82523(17) 0.48563(14) 0.0365(4) Uani 1 1 d D . . . .
H32A H 0.573066 0.855995 0.448472 0.044 Uiso 0.870(5) 1 calc R U P A 1
H32B H 0.589126 0.801454 0.530156 0.044 Uiso 0.870(5) 1 calc R U P A 1
H32C H 0.593500 0.837287 0.426857 0.044 Uiso 0.130(5) 1 calc R U P A 2
H32D H 0.568717 0.820590 0.524089 0.044 Uiso 0.130(5) 1 calc R U P A 2
C35 C 0.8986(2) 0.77567(19) 0.51733(16) 0.0456(5) Uani 1 1 d D . . . .
H35A H 0.951349 0.757418 0.568213 0.055 Uiso 0.870(5) 1 calc R U P A 1
H35B H 0.947327 0.773416 0.467333 0.055 Uiso 0.870(5) 1 calc R U P A 1
H35C H 0.987383 0.782173 0.509427 0.055 Uiso 0.130(5) 1 calc R U P A 2
H35D H 0.891746 0.737607 0.564234 0.055 Uiso 0.130(5) 1 calc R U P A 2
C36 C 0.87078(18) 0.89212(17) 0.55815(13) 0.0306(4) Uani 1 1 d . . . . .
N1 N 0.63304(13) 0.95949(12) 0.74343(10) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.53123(15) 0.80173(12) 0.77799(11) 0.0272(3) Uani 1 1 d . . . . .
Si1 Si 0.84772(6) 0.48365(5) 0.69792(5) 0.04110(14) Uani 1 1 d . . . . .
Si2 Si 0.42287(6) 0.67988(4) 0.71173(4) 0.03439(12) Uani 1 1 d . . . . .
Zr1 Zr 0.82293(2) 0.96944(2) 0.72331(2) 0.02205(6) Uani 1 1 d . . . . .
C33A C 0.6705(3) 0.7254(2) 0.4188(2) 0.0442(7) Uani 0.870(5) 1 d D U P A 1
H33A H 0.701077 0.745525 0.367312 0.053 Uiso 0.870(5) 1 calc R U P A 1
H33B H 0.596097 0.664412 0.389556 0.053 Uiso 0.870(5) 1 calc R U P A 1
C34A C 0.7748(2) 0.6873(2) 0.47425(18) 0.0427(7) Uani 0.870(5) 1 d D U P A 1
H34A H 0.794283 0.618359 0.431454 0.051 Uiso 0.870(5) 1 calc R U P A 1
H34B H 0.743508 0.669120 0.526312 0.051 Uiso 0.870(5) 1 calc R U P A 1
C33B C 0.6951(16) 0.7215(10) 0.4634(15) 0.047(3) Uani 0.130(5) 1 d D U P A 2
H33C H 0.711784 0.706166 0.523829 0.057 Uiso 0.130(5) 1 calc R U P A 2
H33D H 0.627053 0.660220 0.419674 0.057 Uiso 0.130(5) 1 calc R U P A 2
C34B C 0.8134(10) 0.7028(15) 0.4229(7) 0.052(3) Uani 0.130(5) 1 d D U P A 2
H34C H 0.824987 0.624227 0.403513 0.063 Uiso 0.130(5) 1 calc R U P A 2
H34D H 0.818865 0.732846 0.370776 0.063 Uiso 0.130(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(2) . ?
C1 N1 1.402(2) . ?
C1 N2 1.432(2) . ?
C1 Zr1 2.5800(17) . ?
C2 C3 1.398(2) . ?
C2 Zr1 2.2242(18) . ?
C3 C4 1.215(3) . ?
C4 Si1 1.813(2) . ?
C5 Si1 1.848(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.878(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.848(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.856(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.859(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.877(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.488(2) . ?
C11 C12 1.521(3) . ?
C11 C13 1.528(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.463(2) . ?
C14 C16 1.521(3) . ?
C14 C15 1.528(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C25 1.393(4) . ?
C17 C18 1.430(3) . ?
C17 Zr1 2.4944(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(3) . ?
C18 Zr1 2.5071(18) . ?
C18 H18 0.9500 . ?
C19 C24 1.427(3) . ?
C19 C20 1.504(3) . ?
C19 Zr1 2.5408(18) . ?
C20 C21 1.512(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.510(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.408(3) . ?
C24 Zr1 2.5433(19) . ?
C25 C26 1.518(3) . ?
C25 Zr1 2.552(2) . ?
C26 C27 1.496(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.504(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C36 1.411(3) . ?
C28 C29 1.420(3) . ?
C28 Zr1 2.5175(18) . ?
C29 C30 1.413(3) . ?
C29 Zr1 2.4912(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.410(3) . ?
C30 Zr1 2.5344(17) . ?
C30 H30 0.9500 . ?
C31 C36 1.416(3) . ?
C31 C32 1.502(3) . ?
C31 Zr1 2.5838(17) . ?
C32 C33A 1.511(3) . ?
C32 C33B 1.535(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C35 C34B 1.517(4) . ?
C35 C36 1.518(3) . ?
C35 C34A 1.553(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 Zr1 2.5533(18) . ?
N1 Zr1 2.1318(14) . ?
N2 Si2 1.7428(16) . ?
C33A C34A 1.521(3) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C33B C34B 1.527(4) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 114.27(15) . . ?
C2 C1 N2 126.35(16) . . ?
N1 C1 N2 118.92(15) . . ?
C2 C1 Zr1 59.51(10) . . ?
N1 C1 Zr1 55.69(8) . . ?
N2 C1 Zr1 163.50(12) . . ?
C1 C2 C3 127.03(17) . . ?
C1 C2 Zr1 88.31(11) . . ?
C3 C2 Zr1 138.67(14) . . ?
C4 C3 C2 174.0(2) . . ?
C3 C4 Si1 171.31(19) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 113.31(19) . . ?
N2 C11 C13 111.76(17) . . ?
C12 C11 C13 110.60(19) . . ?
N2 C11 H11 106.9 . . ?
C12 C11 H11 106.9 . . ?
C13 C11 H11 106.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C16 109.69(15) . . ?
N1 C14 C15 111.05(15) . . ?
C16 C14 C15 111.19(16) . . ?
N1 C14 H14 108.3 . . ?
C16 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C17 C18 108.6(2) . . ?
C25 C17 Zr1 76.28(12) . . ?
C18 C17 Zr1 73.87(11) . . ?
C25 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
Zr1 C17 H17 116.2 . . ?
C19 C18 C17 107.8(2) . . ?
C19 C18 Zr1 75.25(10) . . ?
C17 C18 Zr1 72.90(11) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Zr1 C18 H18 117.8 . . ?
C18 C19 C24 107.25(18) . . ?
C18 C19 C20 129.60(19) . . ?
C24 C19 C20 123.1(2) . . ?
C18 C19 Zr1 72.60(10) . . ?
C24 C19 Zr1 73.80(11) . . ?
C20 C19 Zr1 120.88(12) . . ?
C19 C20 C21 110.90(19) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.9(2) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 112.6(2) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 111.0(2) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C19 108.7(2) . . ?
C25 C24 C23 129.5(2) . . ?
C19 C24 C23 121.3(2) . . ?
C25 C24 Zr1 74.32(12) . . ?
C19 C24 Zr1 73.60(11) . . ?
C23 C24 Zr1 124.61(15) . . ?
C17 C25 C24 107.5(2) . . ?
C17 C25 C26 129.1(3) . . ?
C24 C25 C26 123.2(3) . . ?
C17 C25 Zr1 71.70(12) . . ?
C24 C25 Zr1 73.61(11) . . ?
C26 C25 Zr1 116.86(14) . . ?
C27 C26 C25 112.1(2) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 112.6(2) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C36 C28 C29 107.45(16) . . ?
C36 C28 C27 123.8(2) . . ?
C29 C28 C27 128.7(2) . . ?
C36 C28 Zr1 75.24(10) . . ?
C29 C28 Zr1 72.52(11) . . ?
C27 C28 Zr1 117.03(13) . . ?
C30 C29 C28 107.94(17) . . ?
C30 C29 Zr1 75.35(10) . . ?
C28 C29 Zr1 74.55(10) . . ?
C30 C29 H29 126.0 . . ?
C28 C29 H29 126.0 . . ?
Zr1 C29 H29 116.2 . . ?
C31 C30 C29 108.44(16) . . ?
C31 C30 Zr1 75.95(10) . . ?
C29 C30 Zr1 71.99(10) . . ?
C31 C30 H30 125.8 . . ?
C29 C30 H30 125.8 . . ?
Zr1 C30 H30 118.2 . . ?
C30 C31 C36 107.46(17) . . ?
C30 C31 C32 129.57(17) . . ?
C36 C31 C32 122.91(17) . . ?
C30 C31 Zr1 72.09(10) . . ?
C36 C31 Zr1 72.82(10) . . ?
C32 C31 Zr1 122.67(12) . . ?
C31 C32 C33A 111.72(18) . . ?
C31 C32 C33B 100.8(8) . . ?
C31 C32 H32A 109.3 . . ?
C33A C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33A C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C31 C32 H32C 111.6 . . ?
C33B C32 H32C 111.6 . . ?
C31 C32 H32D 111.6 . . ?
C33B C32 H32D 111.6 . . ?
H32C C32 H32D 109.4 . . ?
C34B C35 C36 115.7(7) . . ?
C36 C35 C34A 111.66(18) . . ?
C36 C35 H35A 109.3 . . ?
C34A C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34A C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C34B C35 H35C 108.3 . . ?
C36 C35 H35C 108.3 . . ?
C34B C35 H35D 108.3 . . ?
C36 C35 H35D 108.3 . . ?
H35C C35 H35D 107.4 . . ?
C28 C36 C31 108.69(17) . . ?
C28 C36 C35 129.61(18) . . ?
C31 C36 C35 121.42(19) . . ?
C28 C36 Zr1 72.45(11) . . ?
C31 C36 Zr1 75.19(10) . . ?
C35 C36 Zr1 123.31(13) . . ?
C1 N1 C14 119.57(14) . . ?
C1 N1 Zr1 91.41(10) . . ?
C14 N1 Zr1 147.10(12) . . ?
C1 N2 C11 111.97(14) . . ?
C1 N2 Si2 123.03(12) . . ?
C11 N2 Si2 124.24(12) . . ?
C4 Si1 C5 111.44(13) . . ?
C4 Si1 C7 110.87(13) . . ?
C5 Si1 C7 111.87(18) . . ?
C4 Si1 C6 107.30(13) . . ?
C5 Si1 C6 106.94(18) . . ?
C7 Si1 C6 108.19(18) . . ?
N2 Si2 C8 110.39(9) . . ?
N2 Si2 C9 111.88(11) . . ?
C8 Si2 C9 108.84(12) . . ?
N2 Si2 C10 111.19(11) . . ?
C8 Si2 C10 107.05(12) . . ?
C9 Si2 C10 107.32(14) . . ?
N1 Zr1 C2 64.70(6) . . ?
N1 Zr1 C29 116.52(6) . . ?
C2 Zr1 C29 140.97(6) . . ?
N1 Zr1 C17 132.94(7) . . ?
C2 Zr1 C17 87.40(8) . . ?
C29 Zr1 C17 109.02(8) . . ?
N1 Zr1 C18 100.77(6) . . ?
C2 Zr1 C18 76.22(7) . . ?
C29 Zr1 C18 135.26(7) . . ?
C17 Zr1 C18 33.23(7) . . ?
N1 Zr1 C28 141.95(6) . . ?
C2 Zr1 C28 120.95(7) . . ?
C29 Zr1 C28 32.93(7) . . ?
C17 Zr1 C28 84.55(7) . . ?
C18 Zr1 C28 117.25(7) . . ?
N1 Zr1 C30 88.69(6) . . ?
C2 Zr1 C30 115.12(6) . . ?
C29 Zr1 C30 32.66(6) . . ?
C17 Zr1 C30 138.34(7) . . ?
C18 Zr1 C30 167.82(7) . . ?
C28 Zr1 C30 53.94(6) . . ?
N1 Zr1 C19 93.10(6) . . ?
C2 Zr1 C19 100.80(6) . . ?
C29 Zr1 C19 117.62(7) . . ?
C17 Zr1 C19 53.98(7) . . ?
C18 Zr1 C19 32.15(7) . . ?
C28 Zr1 C19 119.69(7) . . ?
C30 Zr1 C19 140.79(6) . . ?
N1 Zr1 C24 117.28(6) . . ?
C2 Zr1 C24 129.63(7) . . ?
C29 Zr1 C24 86.35(7) . . ?
C17 Zr1 C24 53.27(8) . . ?
C18 Zr1 C24 53.53(7) . . ?
C28 Zr1 C24 88.66(7) . . ?
C30 Zr1 C24 115.24(7) . . ?
C19 Zr1 C24 32.60(6) . . ?
N1 Zr1 C25 146.73(6) . . ?
C2 Zr1 C25 119.36(8) . . ?
C29 Zr1 C25 81.80(7) . . ?
C17 Zr1 C25 32.01(9) . . ?
C18 Zr1 C25 53.89(7) . . ?
C28 Zr1 C25 67.76(7) . . ?
C30 Zr1 C25 114.33(7) . . ?
C19 Zr1 C25 53.78(6) . . ?
C24 Zr1 C25 32.07(7) . . ?
N1 Zr1 C36 121.37(6) . . ?
C2 Zr1 C36 90.86(6) . . ?
C29 Zr1 C36 53.78(7) . . ?
C17 Zr1 C36 94.49(7) . . ?
C18 Zr1 C36 125.19(6) . . ?
C28 Zr1 C36 32.30(7) . . ?
C30 Zr1 C36 53.21(6) . . ?
C19 Zr1 C36 145.19(6) . . ?
C24 Zr1 C36 118.95(7) . . ?
C25 Zr1 C36 91.90(7) . . ?
N1 Zr1 C1 32.89(5) . . ?
C2 Zr1 C1 32.18(6) . . ?
C29 Zr1 C1 139.86(6) . . ?
C17 Zr1 C1 109.29(8) . . ?
C18 Zr1 C1 84.71(6) . . ?
C28 Zr1 C1 143.62(6) . . ?
C30 Zr1 C1 107.25(6) . . ?
C19 Zr1 C1 94.58(6) . . ?
C24 Zr1 C1 126.89(6) . . ?
C25 Zr1 C1 138.34(7) . . ?
C36 Zr1 C1 111.51(6) . . ?
C32 C33A C34A 109.1(2) . . ?
C32 C33A H33A 109.9 . . ?
C34A C33A H33A 109.9 . . ?
C32 C33A H33B 109.9 . . ?
C34A C33A H33B 109.9 . . ?
H33A C33A H33B 108.3 . . ?
C33A C34A C35 113.3(2) . . ?
C33A C34A H34A 108.9 . . ?
C35 C34A H34A 108.9 . . ?
C33A C34A H34B 108.9 . . ?
C35 C34A H34B 108.9 . . ?
H34A C34A H34B 107.7 . . ?
C34B C33B C32 129.0(13) . . ?
C34B C33B H33C 105.0 . . ?
C32 C33B H33C 105.0 . . ?
C34B C33B H33D 105.0 . . ?
C32 C33B H33D 105.0 . . ?
H33C C33B H33D 105.9 . . ?
C35 C34B C33B 91.2(10) . . ?
C35 C34B H34C 113.4 . . ?
C33B C34B H34C 113.4 . . ?
C35 C34B H34D 113.4 . . ?
C33B C34B H34D 113.4 . . ?
H34C C34B H34D 110.7 . . ?

_refine_diff_density_max         0.923
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_AX2247
_database_code_depnum_ccdc_archive 'CCDC 2244174'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 Si3 Zr'
_chemical_formula_weight         560.07

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0852(6)
_cell_length_b                   17.3767(10)
_cell_length_c                   18.0980(11)
_cell_angle_alpha                111.5476(12)
_cell_angle_beta                 101.7916(13)
_cell_angle_gamma                106.7712(12)
_cell_volume                     2910.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      29.17

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            99363
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.374
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15479
_reflns_number_gt                12735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+1.4473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15479
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54374(16) 0.25166(11) 0.54869(11) 0.0251(3) Uani 1 1 d . . . . .
C2 C 0.50594(16) 0.29888(11) 0.60779(10) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.41116(17) 0.32127(11) 0.62939(10) 0.0232(3) Uani 1 1 d . . . . .
C4 C 0.6321(2) 0.11274(15) 0.43890(15) 0.0471(5) Uani 1 1 d . . . . .
H4A H 0.545188 0.063885 0.422180 0.071 Uiso 1 1 calc R U . . .
H4B H 0.702445 0.089168 0.439855 0.071 Uiso 1 1 calc R U . . .
H4C H 0.628110 0.137387 0.398103 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6872(2) 0.16062(15) 0.62766(15) 0.0478(5) Uani 1 1 d . . . . .
H5A H 0.712248 0.210006 0.684135 0.072 Uiso 1 1 calc R U . . .
H5B H 0.756647 0.136238 0.626667 0.072 Uiso 1 1 calc R U . . .
H5C H 0.601064 0.112859 0.614335 0.072 Uiso 1 1 calc R U . . .
C6 C 0.8350(2) 0.29594(16) 0.5738(2) 0.0636(8) Uani 1 1 d . . . . .
H6A H 0.825974 0.320823 0.533298 0.095 Uiso 1 1 calc R U . . .
H6B H 0.904204 0.271519 0.570767 0.095 Uiso 1 1 calc R U . . .
H6C H 0.860719 0.343764 0.631214 0.095 Uiso 1 1 calc R U . . .
C7 C 0.21149(18) 0.40002(13) 0.67701(12) 0.0333(4) Uani 1 1 d . . . . .
H7A H 0.193131 0.411992 0.627912 0.050 Uiso 1 1 calc R U . . .
H7B H 0.197541 0.443470 0.723714 0.050 Uiso 1 1 calc R U . . .
H7C H 0.150551 0.338656 0.661633 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4263(2) 0.39708(14) 0.80895(12) 0.0379(4) Uani 1 1 d . . . . .
H8A H 0.366731 0.336728 0.797196 0.057 Uiso 1 1 calc R U . . .
H8B H 0.411904 0.442700 0.853507 0.057 Uiso 1 1 calc R U . . .
H8C H 0.520080 0.404316 0.827792 0.057 Uiso 1 1 calc R U . . .
C9 C 0.50836(19) 0.52581(12) 0.73492(12) 0.0325(4) Uani 1 1 d . . . . .
H9A H 0.600852 0.532783 0.758629 0.049 Uiso 1 1 calc R U . . .
H9B H 0.490111 0.572213 0.776082 0.049 Uiso 1 1 calc R U . . .
H9C H 0.496659 0.532334 0.682690 0.049 Uiso 1 1 calc R U . . .
C10 C 0.31802(16) 0.26671(10) 0.37106(10) 0.0207(3) Uani 1 1 d . . . . .
C11 C 0.18114(16) 0.23062(11) 0.36725(10) 0.0221(3) Uani 1 1 d . . . . .
C12 C 0.17520(16) 0.29469(11) 0.44241(10) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.096810 0.289266 0.457231 0.027 Uiso 1 1 calc R U . . .
C13 C 0.30170(16) 0.36663(10) 0.49107(10) 0.0214(3) Uani 1 1 d . . . . .
H13 H 0.322950 0.416732 0.543743 0.026 Uiso 1 1 calc R U . . .
C14 C 0.39200(15) 0.35116(10) 0.44757(10) 0.0199(3) Uani 1 1 d . . . . .
C15 C 0.53129(16) 0.39965(11) 0.46779(11) 0.0254(3) Uani 1 1 d . . . . .
H15 H 0.580392 0.454856 0.518243 0.030 Uiso 1 1 calc R U . . .
C16 C 0.59344(18) 0.36613(12) 0.41412(12) 0.0319(4) Uani 1 1 d . . . . .
H16 H 0.685876 0.399301 0.426548 0.038 Uiso 1 1 calc R U . . .
C17 C 0.52277(19) 0.28268(13) 0.34007(12) 0.0340(4) Uani 1 1 d . . . . .
H17 H 0.569211 0.260563 0.304169 0.041 Uiso 1 1 calc R U . . .
C18 C 0.38894(18) 0.23293(12) 0.31882(11) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.343950 0.176308 0.269549 0.033 Uiso 1 1 calc R U . . .
C19 C 0.12446(15) 0.09261(10) 0.47006(10) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.13261(16) 0.07349(10) 0.38721(10) 0.0229(3) Uani 1 1 d . . . . .
C21 C 0.25245(17) 0.05691(10) 0.38949(11) 0.0256(3) Uani 1 1 d . . . . .
H21 H 0.284068 0.041743 0.343297 0.031 Uiso 1 1 calc R U . . .
C22 C 0.31656(17) 0.06624(10) 0.46966(11) 0.0252(3) Uani 1 1 d . . . . .
H22 H 0.398279 0.059557 0.486782 0.030 Uiso 1 1 calc R U . . .
C23 C 0.23761(16) 0.08739(10) 0.52048(10) 0.0224(3) Uani 1 1 d . . . . .
C24 C 0.25410(19) 0.10364(12) 0.60538(11) 0.0316(4) Uani 1 1 d . . . . .
H24 H 0.329436 0.101082 0.638962 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1603(2) 0.12290(13) 0.63784(12) 0.0391(5) Uani 1 1 d . . . . .
H25 H 0.169107 0.131989 0.694065 0.047 Uiso 1 1 calc R U . . .
C26 C 0.0501(2) 0.12968(13) 0.58959(13) 0.0380(5) Uani 1 1 d . . . . .
H26 H -0.013291 0.143753 0.614401 0.046 Uiso 1 1 calc R U . . .
C27 C 0.03195(17) 0.11659(12) 0.50832(12) 0.0297(4) Uani 1 1 d . . . . .
H27 H -0.041422 0.123376 0.477656 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0666(2) 0.04551(13) 0.20451(11) 0.0452(6) Uani 1 1 d . . . . .
H28A H 0.069500 0.081280 0.173288 0.068 Uiso 1 1 calc R U . . .
H28B H -0.013345 -0.011293 0.172665 0.068 Uiso 1 1 calc R U . . .
H28C H 0.147377 0.032529 0.211884 0.068 Uiso 1 1 calc R U . . .
C29 C -0.11399(19) 0.10275(17) 0.30162(16) 0.0521(6) Uani 1 1 d . . . . .
H29A H -0.112063 0.147250 0.354809 0.078 Uiso 1 1 calc R U . . .
H29B H -0.171189 0.042041 0.290433 0.078 Uiso 1 1 calc R U . . .
H29C H -0.150140 0.115052 0.255050 0.078 Uiso 1 1 calc R U . . .
C30 C 0.97350(16) 0.25169(11) -0.05036(10) 0.0236(3) Uani 1 1 d . . . . .
C31 C 0.84412(17) 0.20325(11) -0.08106(10) 0.0238(3) Uani 1 1 d . . . . .
C32 C 0.73151(16) 0.17738(11) -0.06713(10) 0.0248(3) Uani 1 1 d . . . . .
C33 C 1.25660(18) 0.39350(13) 0.01169(12) 0.0336(4) Uani 1 1 d . . . . .
H33A H 1.234187 0.445876 0.035193 0.050 Uiso 1 1 calc R U . . .
H33B H 1.335043 0.410430 -0.005074 0.050 Uiso 1 1 calc R U . . .
H33C H 1.277142 0.372992 0.054622 0.050 Uiso 1 1 calc R U . . .
C34 C 1.1696(2) 0.21005(14) -0.13241(14) 0.0435(5) Uani 1 1 d . . . . .
H34A H 1.200780 0.189808 -0.091072 0.065 Uiso 1 1 calc R U . . .
H34B H 1.243689 0.233891 -0.150259 0.065 Uiso 1 1 calc R U . . .
H34C H 1.095239 0.159024 -0.181835 0.065 Uiso 1 1 calc R U . . .
C35 C 1.0546(2) 0.34067(16) -0.16045(14) 0.0438(5) Uani 1 1 d . . . . .
H35A H 0.986117 0.289225 -0.212516 0.066 Uiso 1 1 calc R U . . .
H35B H 1.131516 0.369701 -0.173562 0.066 Uiso 1 1 calc R U . . .
H35C H 1.016464 0.384215 -0.136173 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5610(3) -0.02735(14) -0.16410(16) 0.0541(6) Uani 1 1 d . . . . .
H36A H 0.606350 -0.033540 -0.205803 0.081 Uiso 1 1 calc R U . . .
H36B H 0.467975 -0.072223 -0.191694 0.081 Uiso 1 1 calc R U . . .
H36C H 0.608201 -0.037007 -0.118445 0.081 Uiso 1 1 calc R U . . .
C37 C 0.4756(2) 0.10704(18) -0.20672(15) 0.0561(7) Uani 1 1 d . . . . .
H37A H 0.475723 0.167665 -0.183533 0.084 Uiso 1 1 calc R U . . .
H37B H 0.382742 0.062005 -0.235464 0.084 Uiso 1 1 calc R U . . .
H37C H 0.523037 0.101160 -0.247337 0.084 Uiso 1 1 calc R U . . .
C38 C 0.4676(2) 0.09704(15) -0.04410(15) 0.0444(5) Uani 1 1 d . . . . .
H38A H 0.511767 0.086953 0.002146 0.067 Uiso 1 1 calc R U . . .
H38B H 0.375294 0.051367 -0.074289 0.067 Uiso 1 1 calc R U . . .
H38C H 0.466265 0.157245 -0.020790 0.067 Uiso 1 1 calc R U . . .
C39 C 1.03183(16) 0.23144(10) 0.15330(10) 0.0214(3) Uani 1 1 d . . . . .
C40 C 0.95016(16) 0.26677(11) 0.19695(10) 0.0220(3) Uani 1 1 d . . . . .
C41 C 0.81397(17) 0.20218(12) 0.14675(11) 0.0264(3) Uani 1 1 d . . . . .
H41 H 0.737021 0.206573 0.160274 0.032 Uiso 1 1 calc R U . . .
C42 C 0.81091(17) 0.13206(11) 0.07530(11) 0.0273(4) Uani 1 1 d . . . . .
H42 H 0.732547 0.082188 0.032561 0.033 Uiso 1 1 calc R U . . .
C43 C 0.94528(17) 0.14830(11) 0.07767(10) 0.0247(3) Uani 1 1 d . . . . .
C44 C 1.0007(2) 0.10264(12) 0.02114(11) 0.0309(4) Uani 1 1 d . . . . .
H44 H 0.943741 0.049572 -0.029921 0.037 Uiso 1 1 calc R U . . .
C45 C 1.1368(2) 0.13539(13) 0.04047(12) 0.0350(4) Uani 1 1 d . . . . .
H45 H 1.174507 0.103576 0.003581 0.042 Uiso 1 1 calc R U . . .
C46 C 1.22243(19) 0.21629(13) 0.11494(12) 0.0313(4) Uani 1 1 d . . . . .
H46 H 1.316834 0.237410 0.127242 0.038 Uiso 1 1 calc R U . . .
C47 C 1.17254(17) 0.26472(11) 0.16955(11) 0.0251(3) Uani 1 1 d . . . . .
H47 H 1.231385 0.320084 0.217875 0.030 Uiso 1 1 calc R U . . .
C48 C 0.82599(17) 0.40252(11) 0.12771(11) 0.0245(3) Uani 1 1 d . . . . .
C49 C 0.95532(17) 0.42437(11) 0.18581(10) 0.0233(3) Uani 1 1 d . . . . .
C50 C 1.04862(17) 0.44318(10) 0.14375(11) 0.0240(3) Uani 1 1 d . . . . .
H50 H 1.142748 0.460474 0.166922 0.029 Uiso 1 1 calc R U . . .
C51 C 0.98114(18) 0.43240(11) 0.06341(11) 0.0259(3) Uani 1 1 d . . . . .
H51 H 1.021241 0.440143 0.023593 0.031 Uiso 1 1 calc R U . . .
C52 C 0.84262(18) 0.40794(11) 0.05244(11) 0.0254(3) Uani 1 1 d . . . . .
C53 C 0.7286(2) 0.38740(12) -0.01580(12) 0.0332(4) Uani 1 1 d . . . . .
H53 H 0.738773 0.389934 -0.065833 0.040 Uiso 1 1 calc R U . . .
C54 C 0.6045(2) 0.36399(14) -0.00849(13) 0.0381(4) Uani 1 1 d . . . . .
H54 H 0.528561 0.352257 -0.053010 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5876(2) 0.35700(14) 0.06447(13) 0.0381(4) Uani 1 1 d . . . . .
H55 H 0.500030 0.339883 0.067589 0.046 Uiso 1 1 calc R U . . .
C56 C 0.69424(18) 0.37424(13) 0.13088(12) 0.0306(4) Uani 1 1 d . . . . .
H56 H 0.680121 0.367350 0.178526 0.037 Uiso 1 1 calc R U . . .
C57 C 0.8809(2) 0.39398(15) 0.33427(13) 0.0407(5) Uani 1 1 d . . . . .
H57A H 0.908019 0.374900 0.377364 0.061 Uiso 1 1 calc R U . . .
H57B H 0.787425 0.354329 0.297444 0.061 Uiso 1 1 calc R U . . .
H57C H 0.888760 0.456295 0.362042 0.061 Uiso 1 1 calc R U . . .
C58 C 1.17021(18) 0.45158(12) 0.34057(11) 0.0300(4) Uani 1 1 d . . . . .
H58A H 1.227425 0.459110 0.306861 0.045 Uiso 1 1 calc R U . . .
H58B H 1.195853 0.418653 0.370507 0.045 Uiso 1 1 calc R U . . .
H58C H 1.181590 0.511024 0.381856 0.045 Uiso 1 1 calc R U . . .
Si1 Si 0.67133(5) 0.20412(3) 0.54709(4) 0.03191(11) Uani 1 1 d . . . . .
Si2 Si 0.38882(4) 0.41135(3) 0.71079(3) 0.02163(9) Uani 1 1 d . . . . .
Si3 Si 0.05950(5) 0.11014(3) 0.31028(3) 0.02803(11) Uani 1 1 d . . . . .
Si4 Si 1.11083(5) 0.30058(3) -0.08289(3) 0.02601(10) Uani 1 1 d . . . . .
Si5 Si 0.56197(5) 0.08858(3) -0.11897(3) 0.02913(11) Uani 1 1 d . . . . .
Si6 Si 0.99182(5) 0.38715(3) 0.26956(3) 0.02324(9) Uani 1 1 d . . . . .
Zr1 Zr 0.32161(2) 0.22076(2) 0.48695(2) 0.01671(4) Uani 1 1 d . . . . .
Zr2 Zr 0.89816(2) 0.27804(2) 0.06221(2) 0.01772(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.315(2) . ?
C1 Si1 1.8322(17) . ?
C1 Zr1 2.2960(16) . ?
C2 C3 1.304(2) . ?
C2 Zr1 2.2789(15) . ?
C3 Si2 1.8332(17) . ?
C3 Zr1 2.3082(16) . ?
C4 Si1 1.875(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.874(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.864(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.8638(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.8633(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.8727(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C18 1.421(2) . ?
C10 C11 1.441(2) . ?
C10 C14 1.446(2) . ?
C10 Zr1 2.5004(15) . ?
C11 C12 1.436(2) . ?
C11 Si3 1.8659(16) . ?
C11 Zr1 2.4890(15) . ?
C12 C13 1.407(2) . ?
C12 Zr1 2.5225(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.420(2) . ?
C13 Zr1 2.5826(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.421(2) . ?
C14 Zr1 2.5776(15) . ?
C15 C16 1.359(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C27 1.425(2) . ?
C19 C23 1.440(2) . ?
C19 C20 1.440(2) . ?
C19 Zr1 2.4994(15) . ?
C20 C21 1.434(2) . ?
C20 Si3 1.8678(17) . ?
C20 Zr1 2.4827(15) . ?
C21 C22 1.406(2) . ?
C21 Zr1 2.5108(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.419(2) . ?
C22 Zr1 2.5690(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(2) . ?
C23 Zr1 2.5739(15) . ?
C24 C25 1.358(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 Si3 1.861(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si3 1.860(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.307(2) . ?
C30 Si4 1.8364(17) . ?
C30 Zr2 2.2999(16) . ?
C31 C32 1.308(2) . ?
C31 Zr2 2.2830(16) . ?
C32 Si5 1.8263(17) . ?
C32 Zr2 2.3048(16) . ?
C33 Si4 1.8660(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si4 1.870(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si4 1.859(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si5 1.871(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si5 1.863(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si5 1.863(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C47 1.422(2) . ?
C39 C40 1.441(2) . ?
C39 C43 1.446(2) . ?
C39 Zr2 2.4988(15) . ?
C40 C41 1.441(2) . ?
C40 Si6 1.8685(17) . ?
C40 Zr2 2.4816(15) . ?
C41 C42 1.400(3) . ?
C41 Zr2 2.5109(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.422(2) . ?
C42 Zr2 2.5583(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.413(3) . ?
C43 Zr2 2.5527(16) . ?
C44 C45 1.366(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.417(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C56 1.421(2) . ?
C48 C49 1.443(2) . ?
C48 C52 1.444(2) . ?
C48 Zr2 2.4953(16) . ?
C49 C50 1.437(2) . ?
C49 Si6 1.8708(17) . ?
C49 Zr2 2.4867(16) . ?
C50 C51 1.408(2) . ?
C50 Zr2 2.5131(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.419(2) . ?
C51 Zr2 2.5627(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.424(2) . ?
C52 Zr2 2.5606(16) . ?
C53 C54 1.367(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.414(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 Si6 1.8626(19) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 Si6 1.8554(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Si1 135.36(14) . . ?
C2 C1 Zr1 72.58(10) . . ?
Si1 C1 Zr1 144.17(9) . . ?
C3 C2 C1 148.73(16) . . ?
C3 C2 Zr1 74.72(10) . . ?
C1 C2 Zr1 74.01(10) . . ?
C2 C3 Si2 140.65(13) . . ?
C2 C3 Zr1 72.26(10) . . ?
Si2 C3 Zr1 142.72(9) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C10 C11 132.71(15) . . ?
C18 C10 C14 118.35(14) . . ?
C11 C10 C14 108.82(14) . . ?
C18 C10 Zr1 114.08(11) . . ?
C11 C10 Zr1 72.78(8) . . ?
C14 C10 Zr1 76.41(9) . . ?
C12 C11 C10 105.30(13) . . ?
C12 C11 Si3 122.08(12) . . ?
C10 C11 Si3 127.59(13) . . ?
C12 C11 Zr1 74.64(9) . . ?
C10 C11 Zr1 73.65(9) . . ?
Si3 C11 Zr1 97.11(6) . . ?
C13 C12 C11 110.52(14) . . ?
C13 C12 Zr1 76.37(9) . . ?
C11 C12 Zr1 72.08(9) . . ?
C13 C12 H12 124.7 . . ?
C11 C12 H12 124.7 . . ?
Zr1 C12 H12 118.5 . . ?
C12 C13 C14 107.96(14) . . ?
C12 C13 Zr1 71.66(9) . . ?
C14 C13 Zr1 73.84(9) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Zr1 C13 H13 120.3 . . ?
C13 C14 C15 132.41(15) . . ?
C13 C14 C10 107.40(13) . . ?
C15 C14 C10 120.14(15) . . ?
C13 C14 Zr1 74.22(9) . . ?
C15 C14 Zr1 118.30(11) . . ?
C10 C14 Zr1 70.54(8) . . ?
C16 C15 C14 119.24(16) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.08(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.64(17) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C10 119.47(16) . . ?
C17 C18 H18 120.3 . . ?
C10 C18 H18 120.3 . . ?
C27 C19 C23 118.31(15) . . ?
C27 C19 C20 132.72(16) . . ?
C23 C19 C20 108.95(14) . . ?
C27 C19 Zr1 116.05(11) . . ?
C23 C19 Zr1 76.38(9) . . ?
C20 C19 Zr1 72.56(8) . . ?
C21 C20 C19 105.20(14) . . ?
C21 C20 Si3 121.54(12) . . ?
C19 C20 Si3 128.29(13) . . ?
C21 C20 Zr1 74.39(9) . . ?
C19 C20 Zr1 73.84(8) . . ?
Si3 C20 Zr1 97.27(6) . . ?
C22 C21 C20 110.49(15) . . ?
C22 C21 Zr1 76.23(9) . . ?
C20 C21 Zr1 72.24(9) . . ?
C22 C21 H21 124.8 . . ?
C20 C21 H21 124.8 . . ?
Zr1 C21 H21 118.4 . . ?
C21 C22 C23 107.90(15) . . ?
C21 C22 Zr1 71.67(9) . . ?
C23 C22 Zr1 74.17(9) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
Zr1 C22 H22 119.9 . . ?
C24 C23 C22 132.01(16) . . ?
C24 C23 C19 120.53(16) . . ?
C22 C23 C19 107.46(14) . . ?
C24 C23 Zr1 119.93(11) . . ?
C22 C23 Zr1 73.80(9) . . ?
C19 C23 Zr1 70.69(8) . . ?
C25 C24 C23 118.84(17) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 121.22(17) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 121.88(18) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C19 119.15(17) . . ?
C26 C27 H27 120.4 . . ?
C19 C27 H27 120.4 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Si4 140.73(14) . . ?
C31 C30 Zr2 72.72(10) . . ?
Si4 C30 Zr2 142.46(9) . . ?
C30 C31 C32 148.48(17) . . ?
C30 C31 Zr2 74.14(10) . . ?
C32 C31 Zr2 74.35(10) . . ?
C31 C32 Si5 140.69(14) . . ?
C31 C32 Zr2 72.52(10) . . ?
Si5 C32 Zr2 144.19(9) . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C47 C39 C40 132.40(15) . . ?
C47 C39 C43 118.58(15) . . ?
C40 C39 C43 108.96(14) . . ?
C47 C39 Zr2 116.19(11) . . ?
C40 C39 Zr2 72.52(9) . . ?
C43 C39 Zr2 75.42(9) . . ?
C41 C40 C39 105.08(14) . . ?
C41 C40 Si6 122.51(13) . . ?
C39 C40 Si6 127.36(12) . . ?
C41 C40 Zr2 74.34(9) . . ?
C39 C40 Zr2 73.83(9) . . ?
Si6 C40 Zr2 97.12(6) . . ?
C42 C41 C40 110.52(15) . . ?
C42 C41 Zr2 75.85(9) . . ?
C40 C41 Zr2 72.11(9) . . ?
C42 C41 H41 124.7 . . ?
C40 C41 H41 124.7 . . ?
Zr2 C41 H41 119.0 . . ?
C41 C42 C43 108.26(15) . . ?
C41 C42 Zr2 72.12(9) . . ?
C43 C42 Zr2 73.63(9) . . ?
C41 C42 H42 125.9 . . ?
C43 C42 H42 125.9 . . ?
Zr2 C42 H42 120.2 . . ?
C44 C43 C42 132.71(16) . . ?
C44 C43 C39 120.05(16) . . ?
C42 C43 C39 107.16(15) . . ?
C44 C43 Zr2 117.25(11) . . ?
C42 C43 Zr2 74.06(9) . . ?
C39 C43 Zr2 71.33(9) . . ?
C45 C44 C43 119.47(17) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.77(17) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 121.65(17) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C39 119.38(16) . . ?
C46 C47 H47 120.3 . . ?
C39 C47 H47 120.3 . . ?
C56 C48 C49 132.24(16) . . ?
C56 C48 C52 118.67(16) . . ?
C49 C48 C52 109.00(15) . . ?
C56 C48 Zr2 115.09(12) . . ?
C49 C48 Zr2 72.84(9) . . ?
C52 C48 Zr2 75.90(9) . . ?
C50 C49 C48 105.06(14) . . ?
C50 C49 Si6 121.67(12) . . ?
C48 C49 Si6 127.92(13) . . ?
C50 C49 Zr2 74.30(9) . . ?
C48 C49 Zr2 73.49(9) . . ?
Si6 C49 Zr2 96.89(7) . . ?
C51 C50 C49 110.58(15) . . ?
C51 C50 Zr2 75.84(9) . . ?
C49 C50 Zr2 72.29(9) . . ?
C51 C50 H50 124.7 . . ?
C49 C50 H50 124.7 . . ?
Zr2 C50 H50 118.8 . . ?
C50 C51 C52 107.91(15) . . ?
C50 C51 Zr2 71.96(9) . . ?
C52 C51 Zr2 73.83(9) . . ?
C50 C51 H51 126.0 . . ?
C52 C51 H51 126.0 . . ?
Zr2 C51 H51 120.0 . . ?
C51 C52 C53 132.53(17) . . ?
C51 C52 C48 107.44(15) . . ?
C53 C52 C48 120.00(16) . . ?
C51 C52 Zr2 74.00(9) . . ?
C53 C52 Zr2 118.68(12) . . ?
C48 C52 Zr2 70.94(9) . . ?
C54 C53 C52 119.23(18) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 120.85(18) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 121.82(18) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C48 119.34(18) . . ?
C55 C56 H56 120.3 . . ?
C48 C56 H56 120.3 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si6 C58 H58A 109.5 . . ?
Si6 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si6 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 Si1 C6 107.89(9) . . ?
C1 Si1 C5 110.38(9) . . ?
C6 Si1 C5 109.17(12) . . ?
C1 Si1 C4 111.34(9) . . ?
C6 Si1 C4 107.29(12) . . ?
C5 Si1 C4 110.65(11) . . ?
C3 Si2 C8 107.00(9) . . ?
C3 Si2 C7 110.04(8) . . ?
C8 Si2 C7 109.05(9) . . ?
C3 Si2 C9 111.68(8) . . ?
C8 Si2 C9 108.14(9) . . ?
C7 Si2 C9 110.82(9) . . ?
C29 Si3 C28 110.85(11) . . ?
C29 Si3 C11 110.13(10) . . ?
C28 Si3 C11 114.15(8) . . ?
C29 Si3 C20 114.06(9) . . ?
C28 Si3 C20 109.98(9) . . ?
C11 Si3 C20 97.10(7) . . ?
C30 Si4 C35 111.77(9) . . ?
C30 Si4 C33 110.42(8) . . ?
C35 Si4 C33 111.01(10) . . ?
C30 Si4 C34 107.13(8) . . ?
C35 Si4 C34 109.62(11) . . ?
C33 Si4 C34 106.70(10) . . ?
C32 Si5 C37 106.36(9) . . ?
C32 Si5 C38 111.00(9) . . ?
C37 Si5 C38 108.73(12) . . ?
C32 Si5 C36 112.81(10) . . ?
C37 Si5 C36 109.02(13) . . ?
C38 Si5 C36 108.81(11) . . ?
C58 Si6 C57 109.48(9) . . ?
C58 Si6 C40 114.20(8) . . ?
C57 Si6 C40 110.32(9) . . ?
C58 Si6 C49 110.68(8) . . ?
C57 Si6 C49 114.65(9) . . ?
C40 Si6 C49 97.18(7) . . ?
C2 Zr1 C1 33.41(6) . . ?
C2 Zr1 C3 33.02(6) . . ?
C1 Zr1 C3 66.43(6) . . ?
C2 Zr1 C20 146.67(6) . . ?
C1 Zr1 C20 129.35(6) . . ?
C3 Zr1 C20 139.59(6) . . ?
C2 Zr1 C11 144.81(5) . . ?
C1 Zr1 C11 137.91(6) . . ?
C3 Zr1 C11 128.91(6) . . ?
C20 Zr1 C11 68.51(5) . . ?
C2 Zr1 C19 121.10(6) . . ?
C1 Zr1 C19 125.97(6) . . ?
C3 Zr1 C19 105.99(6) . . ?
C20 Zr1 C19 33.60(5) . . ?
C11 Zr1 C19 90.24(5) . . ?
C2 Zr1 C10 118.76(6) . . ?
C1 Zr1 C10 104.36(6) . . ?
C3 Zr1 C10 123.96(5) . . ?
C20 Zr1 C10 90.70(5) . . ?
C11 Zr1 C10 33.58(5) . . ?
C19 Zr1 C10 120.13(5) . . ?
C2 Zr1 C21 122.38(6) . . ?
C1 Zr1 C21 96.64(6) . . ?
C3 Zr1 C21 140.78(6) . . ?
C20 Zr1 C21 33.37(6) . . ?
C11 Zr1 C21 87.89(6) . . ?
C19 Zr1 C21 54.22(5) . . ?
C10 Zr1 C21 93.82(5) . . ?
C2 Zr1 C12 121.76(6) . . ?
C1 Zr1 C12 140.37(6) . . ?
C3 Zr1 C12 96.67(6) . . ?
C20 Zr1 C12 87.29(5) . . ?
C11 Zr1 C12 33.28(5) . . ?
C19 Zr1 C12 92.51(5) . . ?
C10 Zr1 C12 54.16(5) . . ?
C21 Zr1 C12 115.86(6) . . ?
C2 Zr1 C22 93.62(6) . . ?
C1 Zr1 C22 77.06(6) . . ?
C3 Zr1 C22 108.88(6) . . ?
C20 Zr1 C22 54.98(5) . . ?
C11 Zr1 C22 119.41(5) . . ?
C19 Zr1 C22 54.07(5) . . ?
C10 Zr1 C22 123.08(5) . . ?
C21 Zr1 C22 32.10(5) . . ?
C12 Zr1 C22 141.95(5) . . ?
C2 Zr1 C23 92.62(5) . . ?
C1 Zr1 C23 93.19(6) . . ?
C3 Zr1 C23 90.99(5) . . ?
C20 Zr1 C23 55.19(5) . . ?
C11 Zr1 C23 121.61(5) . . ?
C19 Zr1 C23 32.93(5) . . ?
C10 Zr1 C23 144.75(5) . . ?
C21 Zr1 C23 53.36(5) . . ?
C12 Zr1 C23 123.88(5) . . ?
C22 Zr1 C23 32.03(5) . . ?
C2 Zr1 C14 90.45(5) . . ?
C1 Zr1 C14 89.98(6) . . ?
C3 Zr1 C14 90.98(5) . . ?
C20 Zr1 C14 121.95(5) . . ?
C11 Zr1 C14 55.19(5) . . ?
C19 Zr1 C14 143.83(5) . . ?
C10 Zr1 C14 33.05(5) . . ?
C21 Zr1 C14 125.50(5) . . ?
C12 Zr1 C14 53.26(5) . . ?
C22 Zr1 C14 148.81(5) . . ?
C23 Zr1 C14 176.73(5) . . ?
C31 Zr2 C30 33.14(6) . . ?
C31 Zr2 C32 33.14(6) . . ?
C30 Zr2 C32 66.28(6) . . ?
C31 Zr2 C40 145.17(6) . . ?
C30 Zr2 C40 137.18(6) . . ?
C32 Zr2 C40 129.65(5) . . ?
C31 Zr2 C49 146.03(6) . . ?
C30 Zr2 C49 128.50(6) . . ?
C32 Zr2 C49 140.28(6) . . ?
C40 Zr2 C49 68.73(5) . . ?
C31 Zr2 C48 121.59(6) . . ?
C30 Zr2 C48 126.55(6) . . ?
C32 Zr2 C48 106.62(6) . . ?
C40 Zr2 C48 89.93(5) . . ?
C49 Zr2 C48 33.67(5) . . ?
C31 Zr2 C39 118.15(6) . . ?
C30 Zr2 C39 103.61(6) . . ?
C32 Zr2 C39 123.39(6) . . ?
C40 Zr2 C39 33.64(5) . . ?
C49 Zr2 C39 91.26(5) . . ?
C48 Zr2 C39 120.25(5) . . ?
C31 Zr2 C41 122.80(6) . . ?
C30 Zr2 C41 140.84(6) . . ?
C32 Zr2 C41 97.39(6) . . ?
C40 Zr2 C41 33.55(5) . . ?
C49 Zr2 C41 87.36(6) . . ?
C48 Zr2 C41 91.63(6) . . ?
C39 Zr2 C41 54.35(5) . . ?
C31 Zr2 C50 120.73(6) . . ?
C30 Zr2 C50 95.56(6) . . ?
C32 Zr2 C50 139.64(6) . . ?
C40 Zr2 C50 88.66(5) . . ?
C49 Zr2 C50 33.41(5) . . ?
C48 Zr2 C50 54.31(6) . . ?
C39 Zr2 C50 95.15(5) . . ?
C41 Zr2 C50 116.47(6) . . ?
C31 Zr2 C43 90.05(6) . . ?
C30 Zr2 C43 89.61(6) . . ?
C32 Zr2 C43 90.17(6) . . ?
C40 Zr2 C43 55.64(5) . . ?
C49 Zr2 C43 122.72(5) . . ?
C48 Zr2 C43 143.65(6) . . ?
C39 Zr2 C43 33.25(5) . . ?
C41 Zr2 C43 53.68(6) . . ?
C50 Zr2 C43 126.98(5) . . ?
C31 Zr2 C42 93.20(6) . . ?
C30 Zr2 C42 109.32(6) . . ?
C32 Zr2 C42 76.00(6) . . ?
C40 Zr2 C42 55.16(5) . . ?
C49 Zr2 C42 119.01(6) . . ?
C48 Zr2 C42 120.34(6) . . ?
C39 Zr2 C42 54.30(5) . . ?
C41 Zr2 C42 32.04(6) . . ?
C50 Zr2 C42 143.75(5) . . ?
C43 Zr2 C42 32.31(6) . . ?
C31 Zr2 C52 92.25(6) . . ?
C30 Zr2 C52 93.69(6) . . ?
C32 Zr2 C52 90.37(6) . . ?
C40 Zr2 C52 121.77(5) . . ?
C49 Zr2 C52 55.48(5) . . ?
C48 Zr2 C52 33.16(5) . . ?
C39 Zr2 C52 145.92(5) . . ?
C41 Zr2 C52 122.91(6) . . ?
C50 Zr2 C52 53.56(5) . . ?
C43 Zr2 C52 176.59(6) . . ?
C42 Zr2 C52 144.90(6) . . ?

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
Si1 C1 C2 C3 -152.3(2) . . . . ?
Zr1 C1 C2 C3 0.7(3) . . . . ?
Si1 C1 C2 Zr1 -153.08(17) . . . . ?
C1 C2 C3 Si2 -158.8(2) . . . . ?
Zr1 C2 C3 Si2 -158.0(2) . . . . ?
C1 C2 C3 Zr1 -0.7(3) . . . . ?
C18 C10 C11 C12 175.67(17) . . . . ?
C14 C10 C11 C12 -0.05(17) . . . . ?
Zr1 C10 C11 C12 68.50(10) . . . . ?
C18 C10 C11 Si3 20.8(3) . . . . ?
C14 C10 C11 Si3 -154.94(12) . . . . ?
Zr1 C10 C11 Si3 -86.38(12) . . . . ?
C18 C10 C11 Zr1 107.17(18) . . . . ?
C14 C10 C11 Zr1 -68.56(11) . . . . ?
C10 C11 C12 C13 -0.48(17) . . . . ?
Si3 C11 C12 C13 156.14(12) . . . . ?
Zr1 C11 C12 C13 67.32(11) . . . . ?
C10 C11 C12 Zr1 -67.80(10) . . . . ?
Si3 C11 C12 Zr1 88.81(11) . . . . ?
C11 C12 C13 C14 0.83(18) . . . . ?
Zr1 C12 C13 C14 65.43(11) . . . . ?
C11 C12 C13 Zr1 -64.60(11) . . . . ?
C12 C13 C14 C15 -178.15(16) . . . . ?
Zr1 C13 C14 C15 -114.14(18) . . . . ?
C12 C13 C14 C10 -0.84(17) . . . . ?
Zr1 C13 C14 C10 63.17(10) . . . . ?
C12 C13 C14 Zr1 -64.00(11) . . . . ?
C18 C10 C14 C13 -175.88(14) . . . . ?
C11 C10 C14 C13 0.55(17) . . . . ?
Zr1 C10 C14 C13 -65.61(11) . . . . ?
C18 C10 C14 C15 1.8(2) . . . . ?
C11 C10 C14 C15 178.26(14) . . . . ?
Zr1 C10 C14 C15 112.10(14) . . . . ?
C18 C10 C14 Zr1 -110.28(14) . . . . ?
C11 C10 C14 Zr1 66.16(11) . . . . ?
C13 C14 C15 C16 177.61(17) . . . . ?
C10 C14 C15 C16 0.6(2) . . . . ?
Zr1 C14 C15 C16 83.40(18) . . . . ?
C14 C15 C16 C17 -1.9(3) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C10 1.6(3) . . . . ?
C11 C10 C18 C17 -178.28(17) . . . . ?
C14 C10 C18 C17 -2.9(2) . . . . ?
Zr1 C10 C18 C17 -89.93(17) . . . . ?
C27 C19 C20 C21 178.01(17) . . . . ?
C23 C19 C20 C21 -0.02(17) . . . . ?
Zr1 C19 C20 C21 68.34(10) . . . . ?
C27 C19 C20 Si3 23.2(3) . . . . ?
C23 C19 C20 Si3 -154.86(12) . . . . ?
Zr1 C19 C20 Si3 -86.50(12) . . . . ?
C27 C19 C20 Zr1 109.67(18) . . . . ?
C23 C19 C20 Zr1 -68.36(11) . . . . ?
C19 C20 C21 C22 -0.68(17) . . . . ?
Si3 C20 C21 C22 156.27(12) . . . . ?
Zr1 C20 C21 C22 67.26(12) . . . . ?
C19 C20 C21 Zr1 -67.95(10) . . . . ?
Si3 C20 C21 Zr1 89.00(10) . . . . ?
C20 C21 C22 C23 1.13(18) . . . . ?
Zr1 C21 C22 C23 65.86(11) . . . . ?
C20 C21 C22 Zr1 -64.73(11) . . . . ?
C21 C22 C23 C24 179.85(17) . . . . ?
Zr1 C22 C23 C24 -115.94(18) . . . . ?
C21 C22 C23 C19 -1.11(17) . . . . ?
Zr1 C22 C23 C19 63.10(10) . . . . ?
C21 C22 C23 Zr1 -64.21(11) . . . . ?
C27 C19 C23 C24 1.5(2) . . . . ?
C20 C19 C23 C24 179.87(14) . . . . ?
Zr1 C19 C23 C24 114.02(14) . . . . ?
C27 C19 C23 C22 -177.66(14) . . . . ?
C20 C19 C23 C22 0.69(17) . . . . ?
Zr1 C19 C23 C22 -65.16(11) . . . . ?
C27 C19 C23 Zr1 -112.51(14) . . . . ?
C20 C19 C23 Zr1 65.85(10) . . . . ?
C22 C23 C24 C25 179.88(17) . . . . ?
C19 C23 C24 C25 0.9(2) . . . . ?
Zr1 C23 C24 C25 84.99(18) . . . . ?
C23 C24 C25 C26 -2.0(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C19 2.0(3) . . . . ?
C23 C19 C27 C26 -2.9(2) . . . . ?
C20 C19 C27 C26 179.18(17) . . . . ?
Zr1 C19 C27 C26 -90.97(17) . . . . ?
Si4 C30 C31 C32 -159.7(2) . . . . ?
Zr2 C30 C31 C32 -1.0(3) . . . . ?
Si4 C30 C31 Zr2 -158.7(2) . . . . ?
C30 C31 C32 Si5 -162.2(2) . . . . ?
Zr2 C31 C32 Si5 -163.2(2) . . . . ?
C30 C31 C32 Zr2 1.0(3) . . . . ?
C47 C39 C40 C41 178.15(17) . . . . ?
C43 C39 C40 C41 1.12(17) . . . . ?
Zr2 C39 C40 C41 68.34(10) . . . . ?
C47 C39 C40 Si6 23.2(3) . . . . ?
C43 C39 C40 Si6 -153.84(12) . . . . ?
Zr2 C39 C40 Si6 -86.62(12) . . . . ?
C47 C39 C40 Zr2 109.82(18) . . . . ?
C43 C39 C40 Zr2 -67.22(11) . . . . ?
C39 C40 C41 C42 -1.25(18) . . . . ?
Si6 C40 C41 C42 155.24(12) . . . . ?
Zr2 C40 C41 C42 66.72(12) . . . . ?
C39 C40 C41 Zr2 -67.97(10) . . . . ?
Si6 C40 C41 Zr2 88.51(11) . . . . ?
C40 C41 C42 C43 0.90(19) . . . . ?
Zr2 C41 C42 C43 65.27(11) . . . . ?
C40 C41 C42 Zr2 -64.36(11) . . . . ?
C41 C42 C43 C44 -176.89(17) . . . . ?
Zr2 C42 C43 C44 -112.61(19) . . . . ?
C41 C42 C43 C39 -0.17(18) . . . . ?
Zr2 C42 C43 C39 64.11(11) . . . . ?
C41 C42 C43 Zr2 -64.28(11) . . . . ?
C47 C39 C43 C44 -0.9(2) . . . . ?
C40 C39 C43 C44 176.60(14) . . . . ?
Zr2 C39 C43 C44 111.28(15) . . . . ?
C47 C39 C43 C42 -178.12(14) . . . . ?
C40 C39 C43 C42 -0.61(18) . . . . ?
Zr2 C39 C43 C42 -65.94(11) . . . . ?
C47 C39 C43 Zr2 -112.18(14) . . . . ?
C40 C39 C43 Zr2 65.32(11) . . . . ?
C42 C43 C44 C45 179.36(17) . . . . ?
C39 C43 C44 C45 3.0(2) . . . . ?
Zr2 C43 C44 C45 86.20(18) . . . . ?
C43 C44 C45 C46 -2.3(3) . . . . ?
C44 C45 C46 C47 -0.5(3) . . . . ?
C45 C46 C47 C39 2.6(3) . . . . ?
C40 C39 C47 C46 -178.67(17) . . . . ?
C43 C39 C47 C46 -1.9(2) . . . . ?
Zr2 C39 C47 C46 -88.91(17) . . . . ?
C56 C48 C49 C50 176.77(18) . . . . ?
C52 C48 C49 C50 0.25(18) . . . . ?
Zr2 C48 C49 C50 68.17(11) . . . . ?
C56 C48 C49 Si6 22.7(3) . . . . ?
C52 C48 C49 Si6 -153.77(13) . . . . ?
Zr2 C48 C49 Si6 -85.86(12) . . . . ?
C56 C48 C49 Zr2 108.61(19) . . . . ?
C52 C48 C49 Zr2 -67.92(11) . . . . ?
C48 C49 C50 C51 -0.81(18) . . . . ?
Si6 C49 C50 C51 155.24(12) . . . . ?
Zr2 C49 C50 C51 66.78(12) . . . . ?
C48 C49 C50 Zr2 -67.59(11) . . . . ?
Si6 C49 C50 Zr2 88.45(11) . . . . ?
C49 C50 C51 C52 1.06(19) . . . . ?
Zr2 C50 C51 C52 65.61(11) . . . . ?
C49 C50 C51 Zr2 -64.54(11) . . . . ?
C50 C51 C52 C53 -178.86(18) . . . . ?
Zr2 C51 C52 C53 -114.48(19) . . . . ?
C50 C51 C52 C48 -0.87(18) . . . . ?
Zr2 C51 C52 C48 63.50(11) . . . . ?
C50 C51 C52 Zr2 -64.37(11) . . . . ?
C56 C48 C52 C51 -176.69(15) . . . . ?
C49 C48 C52 C51 0.38(18) . . . . ?
Zr2 C48 C52 C51 -65.53(11) . . . . ?
C56 C48 C52 C53 1.6(2) . . . . ?
C49 C48 C52 C53 178.66(15) . . . . ?
Zr2 C48 C52 C53 112.76(15) . . . . ?
C56 C48 C52 Zr2 -111.16(15) . . . . ?
C49 C48 C52 Zr2 65.91(11) . . . . ?
C51 C52 C53 C54 178.76(18) . . . . ?
C48 C52 C53 C54 1.0(3) . . . . ?
Zr2 C52 C53 C54 84.4(2) . . . . ?
C52 C53 C54 C55 -2.2(3) . . . . ?
C53 C54 C55 C56 0.8(3) . . . . ?
C54 C55 C56 C48 1.9(3) . . . . ?
C49 C48 C56 C55 -179.25(18) . . . . ?
C52 C48 C56 C55 -3.0(3) . . . . ?
Zr2 C48 C56 C55 -90.10(19) . . . . ?
C2 C1 Si1 C6 -81.7(2) . . . . ?
Zr1 C1 Si1 C6 145.90(17) . . . . ?
C2 C1 Si1 C5 37.5(2) . . . . ?
Zr1 C1 Si1 C5 -94.89(17) . . . . ?
C2 C1 Si1 C4 160.84(19) . . . . ?
Zr1 C1 Si1 C4 28.41(19) . . . . ?
C2 C3 Si2 C8 -75.0(2) . . . . ?
Zr1 C3 Si2 C8 141.02(14) . . . . ?
C2 C3 Si2 C7 166.6(2) . . . . ?
Zr1 C3 Si2 C7 22.67(17) . . . . ?
C2 C3 Si2 C9 43.1(2) . . . . ?
Zr1 C3 Si2 C9 -100.84(15) . . . . ?
C12 C11 Si3 C29 43.74(16) . . . . ?
C10 C11 Si3 C29 -165.16(15) . . . . ?
Zr1 C11 Si3 C29 120.04(9) . . . . ?
C12 C11 Si3 C28 169.17(14) . . . . ?
C10 C11 Si3 C28 -39.73(17) . . . . ?
Zr1 C11 Si3 C28 -114.53(9) . . . . ?
C12 C11 Si3 C20 -75.16(14) . . . . ?
C10 C11 Si3 C20 75.95(15) . . . . ?
Zr1 C11 Si3 C20 1.14(8) . . . . ?
C21 C20 Si3 C29 166.93(14) . . . . ?
C19 C20 Si3 C29 -41.84(17) . . . . ?
Zr1 C20 Si3 C29 -116.96(10) . . . . ?
C21 C20 Si3 C28 41.69(15) . . . . ?
C19 C20 Si3 C28 -167.08(14) . . . . ?
Zr1 C20 Si3 C28 117.80(8) . . . . ?
C21 C20 Si3 C11 -77.26(14) . . . . ?
C19 C20 Si3 C11 73.97(15) . . . . ?
Zr1 C20 Si3 C11 -1.15(8) . . . . ?
C31 C30 Si4 C35 36.5(2) . . . . ?
Zr2 C30 Si4 C35 -108.77(16) . . . . ?
C31 C30 Si4 C33 160.6(2) . . . . ?
Zr2 C30 Si4 C33 15.33(18) . . . . ?
C31 C30 Si4 C34 -83.6(2) . . . . ?
Zr2 C30 Si4 C34 131.15(15) . . . . ?
C31 C32 Si5 C37 -68.7(2) . . . . ?
Zr2 C32 Si5 C37 139.37(17) . . . . ?
C31 C32 Si5 C38 173.2(2) . . . . ?
Zr2 C32 Si5 C38 21.26(19) . . . . ?
C31 C32 Si5 C36 50.7(2) . . . . ?
Zr2 C32 Si5 C36 -101.16(18) . . . . ?
C41 C40 Si6 C58 170.00(13) . . . . ?
C39 C40 Si6 C58 -38.99(17) . . . . ?
Zr2 C40 Si6 C58 -114.06(8) . . . . ?
C41 C40 Si6 C57 46.20(16) . . . . ?
C39 C40 Si6 C57 -162.79(14) . . . . ?
Zr2 C40 Si6 C57 122.14(8) . . . . ?
C41 C40 Si6 C49 -73.47(14) . . . . ?
C39 C40 Si6 C49 77.55(15) . . . . ?
Zr2 C40 Si6 C49 2.48(7) . . . . ?
C50 C49 Si6 C58 41.04(15) . . . . ?
C48 C49 Si6 C58 -168.77(14) . . . . ?
Zr2 C49 Si6 C58 116.82(8) . . . . ?
C50 C49 Si6 C57 165.47(14) . . . . ?
C48 C49 Si6 C57 -44.34(18) . . . . ?
Zr2 C49 Si6 C57 -118.75(9) . . . . ?
C50 C49 Si6 C40 -78.25(14) . . . . ?
C48 C49 Si6 C40 71.95(15) . . . . ?
Zr2 C49 Si6 C40 -2.47(7) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.059

