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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1471864'
_audit_update_record             
;
2016-07-18 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C19 H46 N4 O Si3 Zr'
_chemical_formula_sum            'C19 H46 N4 O Si3 Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         522.09

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.492(3)
_cell_length_b                   9.8668(16)
_cell_length_c                   17.009(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.909(2)
_cell_angle_gamma                90
_cell_volume                     2708.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.3997
_cell_measurement_theta_max      30.0595
_cell_measurement_temperature    125.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112

_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Version 2008/1'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333


_diffrn_reflns_number            37174
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_full        30.47
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23

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

EXTI refined to zero and was removed from the refinement.

The diethyl ether ligand exhibits a multi-fold disorder.  The ether was best
refined
as 100% occupancy with the help of similarity restraints on displacement
parameters
(SIMU), with rigid bond restraints on 1-2 and 1-3 distances and anisotropic
displacement parameters (DELU), and with a BUMP 0.02 command.
;

_reflns_number_total             7736
_reflns_number_gt                6498
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0801
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         7736
_refine_ls_number_parameters     262
_refine_ls_number_restraints     20
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+1.7009P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker Instrument Service v2009, 3, 0, 0'
_computing_cell_refinement       'SAINT V7.60A (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT V7.60A (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL2014 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL2014 (Sheldrick, 2008)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.24155(2) 0.40033(2) 0.23139(2) 0.01701(5) Uani d . . . 1 . .
N N1 0.17998(9) 0.22084(15) 0.18743(9) 0.0226(3) Uani d . . . 1 . .
N N2 0.28862(9) 0.49403(16) 0.13761(9) 0.0232(3) Uani d . . . 1 . .
N N3 0.15737(10) 0.50162(15) 0.29149(9) 0.0246(3) Uani d . . . 1 . .
N N4 0.12005(9) 0.45861(15) 0.12686(8) 0.0199(3) Uani d . . . 1 . .
Si Si1 0.24145(3) 0.09710(5) 0.23969(3) 0.02430(11) Uani d . . . 1 . .
Si Si2 0.38976(3) 0.50266(6) 0.12166(3) 0.02753(11) Uani d . . . 1 . .
Si Si3 0.13763(3) 0.47176(5) 0.38587(3) 0.02264(10) Uani d . . . 1 . .
C C1 0.10168(11) 0.21262(19) 0.13073(11) 0.0255(4) Uani d . . . 1 . .
H H1A 0.0555 0.2092 0.1597 0.031 Uiso calc U . R 1 . .
H H1B 0.0998 0.1294 0.0979 0.031 Uiso calc U . R 1 . .
C C2 0.23141(11) 0.5352(2) 0.06238(11) 0.0281(4) Uani d . . . 1 . .
H H2A 0.2264 0.4608 0.0226 0.034 Uiso calc U . R 1 . .
H H2B 0.254 0.6156 0.0395 0.034 Uiso calc U . R 1 . .
C C3 0.09203(13) 0.5850(2) 0.24160(11) 0.0308(4) Uani d . . . 1 . .
H H3A 0.1162 0.6704 0.2263 0.037 Uiso calc U . R 1 . .
H H3B 0.0492 0.6081 0.2725 0.037 Uiso calc U . R 1 . .
C C4 0.09331(11) 0.33735(18) 0.07696(10) 0.0237(3) Uani d . . . 1 . .
H H4A 0.1281 0.3267 0.0364 0.028 Uiso calc U . R 1 . .
H H4B 0.035 0.3481 0.0484 0.028 Uiso calc U . R 1 . .
C C5 0.14672(11) 0.56843(19) 0.07882(11) 0.0264(4) Uani d . . . 1 . .
H H5A 0.1492 0.6552 0.1085 0.032 Uiso calc U . R 1 . .
H H5B 0.1062 0.5785 0.0274 0.032 Uiso calc U . R 1 . .
C C6 0.05309(11) 0.5061(2) 0.16668(11) 0.0263(4) Uani d . . . 1 . .
H H6A 0.0219 0.4275 0.1813 0.032 Uiso calc U . R 1 . .
H H6B 0.014 0.5647 0.1296 0.032 Uiso calc U . R 1 . .
C C7 0.32079(11) 0.21741(19) 0.29166(11) 0.0265(4) Uani d . . . 1 . .
H H7A 0.3749 0.2086 0.2755 0.032 Uiso calc U . R 1 . .
H H7B 0.328 0.2156 0.3509 0.032 Uiso calc U . R 1 . .
C C8 0.27730(17) -0.0276(2) 0.17027(14) 0.0453(6) Uani d . . . 1 . .
H H8A 0.3158 -0.0924 0.2019 0.068 Uiso calc U . R 1 . .
H H8B 0.3054 0.021 0.1333 0.068 Uiso calc U . R 1 . .
H H8C 0.2294 -0.0764 0.1394 0.068 Uiso calc U . R 1 . .
C C9 0.18664(15) -0.0022(2) 0.30811(13) 0.0391(5) Uani d . . . 1 . .
H H9A 0.2255 -0.0662 0.34 0.059 Uiso calc U . R 1 . .
H H9B 0.1401 -0.0521 0.2757 0.059 Uiso calc U . R 1 . .
H H9C 0.1658 0.0603 0.3441 0.059 Uiso calc U . R 1 . .
C C10 0.46977(15) 0.4273(4) 0.20393(16) 0.0752(11) Uani d . . . 1 . .
H H10A 0.4714 0.478 0.2538 0.113 Uiso calc U . R 1 . .
H H10B 0.5241 0.4319 0.1893 0.113 Uiso calc U . R 1 . .
H H10C 0.4557 0.3325 0.2119 0.113 Uiso calc U . R 1 . .
C C11 0.42279(15) 0.6818(2) 0.11191(16) 0.0483(6) Uani d . . . 1 . .
H H11A 0.4298 0.7271 0.1642 0.072 Uiso calc U . R 1 . .
H H11B 0.3804 0.7293 0.0727 0.072 Uiso calc U . R 1 . .
H H11C 0.4755 0.683 0.0938 0.072 Uiso calc U . R 1 . .
C C12 0.39681(13) 0.4104(2) 0.02714(13) 0.0328(4) Uani d . . . 1 . .
H H12A 0.3621 0.4562 -0.0189 0.049 Uiso calc U . R 1 . .
H H12B 0.3775 0.317 0.0302 0.049 Uiso calc U . R 1 . .
H H12C 0.4545 0.4098 0.0207 0.049 Uiso calc U . R 1 . .
C C13 0.22004(14) 0.3640(2) 0.44750(12) 0.0371(5) Uani d . . . 1 . .
H H13A 0.2225 0.2767 0.4206 0.056 Uiso calc U . R 1 . .
H H13B 0.2072 0.3488 0.5005 0.056 Uiso calc U . R 1 . .
H H13C 0.2737 0.4099 0.4537 0.056 Uiso calc U . R 1 . .
C C14 0.13236(13) 0.6343(2) 0.44223(12) 0.0329(4) Uani d . . . 1 . .
H H14A 0.1879 0.6737 0.4574 0.049 Uiso calc U . R 1 . .
H H14B 0.1109 0.6158 0.4907 0.049 Uiso calc U . R 1 . .
H H14C 0.0955 0.6982 0.4079 0.049 Uiso calc U . R 1 . .
C C15 0.03598(13) 0.3813(2) 0.37830(14) 0.0361(5) Uani d . . . 1 . .
H H15A 0.0385 0.2929 0.3527 0.054 Uiso calc U . R 1 . .
H H15B -0.0085 0.4356 0.346 0.054 Uiso calc U . R 1 . .
H H15C 0.0249 0.3683 0.4322 0.054 Uiso calc U . R 1 . .
O O1 0.34288(8) 0.52196(13) 0.32118(8) 0.0284(3) Uani d . . . 1 . .
C C91 0.41045(12) 0.4882(2) 0.38810(12) 0.0325(4) Uani d U . . 1 . .
H H91A 0.453 0.4334 0.3693 0.039 Uiso calc U . R 1 . .
H H91B 0.3895 0.4361 0.4295 0.039 Uiso calc U . R 1 . .
C C92 0.4455(2) 0.6187(3) 0.4210(2) 0.0843(13) Uani d U . . 1 . .
H H92A 0.4929 0.6456 0.397 0.101 Uiso calc U . R 1 . .
H H92B 0.4643 0.6137 0.4801 0.101 Uiso calc U . R 1 . .
C C93 0.37278(18) 0.7196(3) 0.39762(17) 0.0570(7) Uani d U . . 1 . .
H H93A 0.3345 0.715 0.4354 0.068 Uiso calc U . R 1 . .
H H93B 0.3928 0.8138 0.3953 0.068 Uiso calc U . R 1 . .
C C94 0.33340(15) 0.6692(2) 0.31749(13) 0.0384(5) Uani d U . . 1 . .
H H94A 0.274 0.6944 0.3044 0.046 Uiso calc U . R 1 . .
H H94B 0.3609 0.7077 0.276 0.046 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr N1 . 2.1008(15) ?
Zr N2 . 2.1244(15) ?
Zr N3 . 2.1348(15) ?
Zr C7 . 2.3373(18) ?
Zr O1 . 2.3478(13) ?
Zr N4 . 2.4571(14) ?
Zr Si1 . 2.9952(7) ?
N1 C1 . 1.446(2) ?
N1 Si1 . 1.7137(15) ?
N2 C2 . 1.481(2) ?
N2 Si2 . 1.7463(16) ?
N3 C3 . 1.477(2) ?
N3 Si3 . 1.7278(16) ?
N4 C5 . 1.478(2) ?
N4 C4 . 1.480(2) ?
N4 C6 . 1.485(2) ?
Si1 C7 . 1.8507(19) ?
Si1 C8 . 1.883(2) ?
Si1 C9 . 1.888(2) ?
Si2 C11 . 1.867(2) ?
Si2 C10 . 1.868(3) ?
Si2 C12 . 1.872(2) ?
Si3 C13 . 1.868(2) ?
Si3 C14 . 1.880(2) ?
Si3 C15 . 1.880(2) ?
C1 C4 . 1.522(2) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C5 . 1.516(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C6 . 1.518(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
O1 C91 . 1.458(2) ?
O1 C94 . 1.462(2) ?
C91 C92 . 1.474(3) ?
C91 H91A . 0.99 ?
C91 H91B . 0.99 ?
C92 C93 . 1.546(4) ?
C92 H92A . 0.99 ?
C92 H92B . 0.99 ?
C93 C94 . 1.470(3) ?
C93 H93A . 0.99 ?
C93 H93B . 0.99 ?
C94 H94A . 0.99 ?
C94 H94B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zr N2 . . 108.93(6) ?
N1 Zr N3 . . 104.52(6) ?
N2 Zr N3 . . 122.03(6) ?
N1 Zr C7 . . 71.98(6) ?
N2 Zr C7 . . 114.05(6) ?
N3 Zr C7 . . 120.76(6) ?
N1 Zr O1 . . 152.79(5) ?
N2 Zr O1 . . 86.83(5) ?
N3 Zr O1 . . 83.98(6) ?
C7 Zr O1 . . 81.43(6) ?
N1 Zr N4 . . 71.19(5) ?
N2 Zr N4 . . 74.02(5) ?
N3 Zr N4 . . 73.92(5) ?
C7 Zr N4 . . 142.83(6) ?
O1 Zr N4 . . 135.71(5) ?
N1 Zr Si1 . . 33.88(4) ?
N2 Zr Si1 . . 118.29(4) ?
N3 Zr Si1 . . 116.00(4) ?
C7 Zr Si1 . . 38.16(5) ?
O1 Zr Si1 . . 119.16(3) ?
N4 Zr Si1 . . 105.05(4) ?
C1 N1 Si1 . . 131.11(12) ?
C1 N1 Zr . . 125.76(11) ?
Si1 N1 Zr . . 103.01(7) ?
C2 N2 Si2 . . 108.12(11) ?
C2 N2 Zr . . 120.11(11) ?
Si2 N2 Zr . . 130.28(8) ?
C3 N3 Si3 . . 111.95(12) ?
C3 N3 Zr . . 117.07(11) ?
Si3 N3 Zr . . 129.12(8) ?
C5 N4 C4 . . 111.29(14) ?
C5 N4 C6 . . 110.80(14) ?
C4 N4 C6 . . 110.77(14) ?
C5 N4 Zr . . 106.28(10) ?
C4 N4 Zr . . 109.13(10) ?
C6 N4 Zr . . 108.42(10) ?
N1 Si1 C7 . . 94.31(8) ?
N1 Si1 C8 . . 111.66(9) ?
C7 Si1 C8 . . 115.86(11) ?
N1 Si1 C9 . . 112.46(9) ?
C7 Si1 C9 . . 114.80(10) ?
C8 Si1 C9 . . 107.44(11) ?
C7 Si1 Zr . . 51.29(6) ?
C8 Si1 Zr . . 128.31(8) ?
C9 Si1 Zr . . 123.52(7) ?
N2 Si2 C11 . . 111.44(9) ?
N2 Si2 C10 . . 114.45(10) ?
C11 Si2 C10 . . 105.63(15) ?
N2 Si2 C12 . . 109.90(9) ?
C11 Si2 C12 . . 108.24(10) ?
C10 Si2 C12 . . 106.88(13) ?
N3 Si3 C13 . . 111.32(8) ?
N3 Si3 C14 . . 111.45(9) ?
C13 Si3 C14 . . 107.72(10) ?
N3 Si3 C15 . . 110.71(9) ?
C13 Si3 C15 . . 107.67(10) ?
C14 Si3 C15 . . 107.79(10) ?
N1 C1 C4 . . 108.25(14) ?
N1 C1 H1A . . 110.0 ?
C4 C1 H1A . . 110.0 ?
N1 C1 H1B . . 110.0 ?
C4 C1 H1B . . 110.0 ?
H1A C1 H1B . . 108.4 ?
N2 C2 C5 . . 110.30(15) ?
N2 C2 H2A . . 109.6 ?
C5 C2 H2A . . 109.6 ?
N2 C2 H2B . . 109.6 ?
C5 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.1 ?
N3 C3 C6 . . 109.21(15) ?
N3 C3 H3A . . 109.8 ?
C6 C3 H3A . . 109.8 ?
N3 C3 H3B . . 109.8 ?
C6 C3 H3B . . 109.8 ?
H3A C3 H3B . . 108.3 ?
N4 C4 C1 . . 109.24(14) ?
N4 C4 H4A . . 109.8 ?
C1 C4 H4A . . 109.8 ?
N4 C4 H4B . . 109.8 ?
C1 C4 H4B . . 109.8 ?
H4A C4 H4B . . 108.3 ?
N4 C5 C2 . . 109.53(14) ?
N4 C5 H5A . . 109.8 ?
C2 C5 H5A . . 109.8 ?
N4 C5 H5B . . 109.8 ?
C2 C5 H5B . . 109.8 ?
H5A C5 H5B . . 108.2 ?
N4 C6 C3 . . 108.60(15) ?
N4 C6 H6A . . 110.0 ?
C3 C6 H6A . . 110.0 ?
N4 C6 H6B . . 110.0 ?
C3 C6 H6B . . 110.0 ?
H6A C6 H6B . . 108.4 ?
Si1 C7 Zr . . 90.55(7) ?
Si1 C7 H7A . . 113.5 ?
Zr C7 H7A . . 113.5 ?
Si1 C7 H7B . . 113.5 ?
Zr C7 H7B . . 113.5 ?
H7A C7 H7B . . 110.8 ?
Si1 C8 H8A . . 109.5 ?
Si1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Si1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si1 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 ?
Si2 C11 H11A . . 109.5 ?
Si2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
Si2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
Si2 C12 H12A . . 109.5 ?
Si2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
Si2 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 ?
Si3 C14 H14A . . 109.5 ?
Si3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si3 C15 H15A . . 109.5 ?
Si3 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si3 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C91 O1 C94 . . 108.56(14) ?
C91 O1 Zr . . 135.89(11) ?
C94 O1 Zr . . 115.14(11) ?
O1 C91 C92 . . 105.90(18) ?
O1 C91 H91A . . 110.6 ?
C92 C91 H91A . . 110.6 ?
O1 C91 H91B . . 110.6 ?
C92 C91 H91B . . 110.6 ?
H91A C91 H91B . . 108.7 ?
C91 C92 C93 . . 104.0(2) ?
C91 C92 H92A . . 111.0 ?
C93 C92 H92A . . 111.0 ?
C91 C92 H92B . . 111.0 ?
C93 C92 H92B . . 111.0 ?
H92A C92 H92B . . 109.0 ?
C94 C93 C92 . . 101.1(2) ?
C94 C93 H93A . . 111.6 ?
C92 C93 H93A . . 111.6 ?
C94 C93 H93B . . 111.6 ?
C92 C93 H93B . . 111.6 ?
H93A C93 H93B . . 109.4 ?
O1 C94 C93 . . 105.87(18) ?
O1 C94 H94A . . 110.6 ?
C93 C94 H94A . . 110.6 ?
O1 C94 H94B . . 110.6 ?
C93 C94 H94B . . 110.6 ?
H94A C94 H94B . . 108.7 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 Si1 C7 . . . . -179.46(17) ?
Zr N1 Si1 C7 . . . . -3.46(8) ?
C1 N1 Si1 C8 . . . . 60.5(2) ?
Zr N1 Si1 C8 . . . . -123.49(11) ?
C1 N1 Si1 C9 . . . . -60.36(19) ?
Zr N1 Si1 C9 . . . . 115.64(9) ?
C1 N1 Si1 Zr . . . . -176.0(2) ?
C2 N2 Si2 C11 . . . . 69.86(16) ?
Zr N2 Si2 C11 . . . . -124.38(13) ?
C2 N2 Si2 C10 . . . . -170.37(18) ?
Zr N2 Si2 C10 . . . . -4.61(19) ?
C2 N2 Si2 C12 . . . . -50.12(15) ?
Zr N2 Si2 C12 . . . . 115.64(12) ?
C3 N3 Si3 C13 . . . . 179.10(14) ?
Zr N3 Si3 C13 . . . . 15.32(15) ?
C3 N3 Si3 C14 . . . . -60.60(15) ?
Zr N3 Si3 C14 . . . . 135.61(11) ?
C3 N3 Si3 C15 . . . . 59.37(16) ?
Zr N3 Si3 C15 . . . . -104.41(12) ?
Si1 N1 C1 C4 . . . . -155.70(14) ?
Zr N1 C1 C4 . . . . 29.1(2) ?
Si2 N2 C2 C5 . . . . -163.86(13) ?
Zr N2 C2 C5 . . . . 28.7(2) ?
Si3 N3 C3 C6 . . . . -120.25(14) ?
Zr N3 C3 C6 . . . . 45.7(2) ?
C5 N4 C4 C1 . . . . 156.19(14) ?
C6 N4 C4 C1 . . . . -80.07(17) ?
Zr N4 C4 C1 . . . . 39.21(15) ?
N1 C1 C4 N4 . . . . -43.51(19) ?
C4 N4 C5 C2 . . . . -75.16(18) ?
C6 N4 C5 C2 . . . . 161.12(15) ?
Zr N4 C5 C2 . . . . 43.54(17) ?
N2 C2 C5 N4 . . . . -48.5(2) ?
C5 N4 C6 C3 . . . . -80.40(18) ?
C4 N4 C6 C3 . . . . 155.58(15) ?
Zr N4 C6 C3 . . . . 35.87(16) ?
N3 C3 C6 N4 . . . . -52.8(2) ?
N1 Si1 C7 Zr . . . . 3.03(7) ?
C8 Si1 C7 Zr . . . . 119.63(9) ?
C9 Si1 C7 Zr . . . . -114.15(9) ?
C94 O1 C91 C92 . . . . -4.0(3) ?
Zr O1 C91 C92 . . . . -176.1(2) ?
O1 C91 C92 C93 . . . . 25.6(3) ?
C91 C92 C93 C94 . . . . -37.3(4) ?
C91 O1 C94 C93 . . . . -20.5(2) ?
Zr O1 C94 C93 . . . . 153.42(17) ?
C92 C93 C94 O1 . . . . 34.9(3) ?

