# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H29 N O Si Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         382.72
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.5855(13)
_cell_length_b                   13.622(2)
_cell_length_c                   32.542(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3805.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8126
_cell_measurement_theta_min      2.5048
_cell_measurement_theta_max      24.5301
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600

_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
 X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for 
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent 
measurements using SADABS software.  
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            36156
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42

_refine_special_details          
;
Refined as a 2-component inversion twin.
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
Cₚ ligands were refined as rigid group. 

All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. 
SIMU and DELU restraint were used for all C atoms.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             8690
_reflns_number_gt                7567
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.1220
_refine_ls_wR_factor_gt          0.2888
_refine_ls_wR_factor_ref         0.2940
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.178
_refine_ls_number_reflns         8690
_refine_ls_number_parameters     344
_refine_ls_number_restraints     210
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+92.8742P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         4.667
_refine_diff_density_min         -3.232
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.5(2)

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       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'

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 Zr1 0.6007(2) 0.68506(12) 0.90693(5) 0.0263(4) Uani d . . . 1 . .
Zr Zr2 0.88255(18) 0.72759(11) 0.59413(5) 0.0229(3) Uani d . . . 1 . .
Si Si1 0.4005(6) 0.6266(3) 0.83231(14) 0.0256(10) Uani d . . D 1 . .
H H1S 0.4173 0.5675 0.8712 0.031 Uiso d U . DR 1 . .
Si Si2 1.1125(7) 0.7558(3) 0.66700(15) 0.0290(10) Uani d . . D 1 . .
H H2S 1.0985 0.8229 0.6305 0.035 Uiso d U . DR 1 . .
C C1 0.458(4) 0.5360(17) 0.7904(7) 0.063(9) Uani d . . . 1 . .
H H1A 0.4342 0.5636 0.764 0.094 Uiso calc U . R 1 . .
H H1B 0.4005 0.476 0.794 0.094 Uiso calc U . R 1 . .
H H1C 0.5673 0.5226 0.7921 0.094 Uiso calc U . R 1 . .
C C2 0.198(3) 0.669(2) 0.8240(9) 0.068(9) Uani d . . . 1 . .
H H2A 0.1576 0.6946 0.8492 0.101 Uiso calc U . R 1 . .
H H2B 0.1356 0.6143 0.8152 0.101 Uiso calc U . R 1 . .
H H2C 0.1973 0.7188 0.8033 0.101 Uiso calc U . R 1 . .
C C3 0.587(3) 0.7964(16) 0.8174(6) 0.042(3) Uani d U . . 1 . .
C C4 0.549(3) 0.8973(16) 0.8366(7) 0.043(3) Uani d U . . 1 . .
H H4A 0.438 0.9045 0.839 0.064 Uiso calc U . R 1 . .
H H4B 0.5896 0.9485 0.8194 0.064 Uiso calc U . R 1 . .
H H4C 0.5954 0.9016 0.8634 0.064 Uiso calc U . R 1 . .
C C5 0.762(3) 0.7845(17) 0.8094(6) 0.043(3) Uani d U . . 1 . .
H H5A 0.818 0.7913 0.8348 0.064 Uiso calc U . R 1 . .
H H5B 0.7963 0.8341 0.7904 0.064 Uiso calc U . R 1 . .
H H5C 0.7818 0.7208 0.7979 0.064 Uiso calc U . R 1 . .
C C6 0.505(3) 0.7894(16) 0.7758(6) 0.043(3) Uani d U . . 1 . .
H H6A 0.4773 0.7223 0.7705 0.064 Uiso calc U . R 1 . .
H H6B 0.5739 0.8123 0.7546 0.064 Uiso calc U . R 1 . .
H H6C 0.4128 0.8291 0.7761 0.064 Uiso calc U . R 1 . .
C C7 0.823(2) 0.5741(16) 0.8797(6) 0.073(4) Uani d U . G 1 . .
H H7A 0.8799 0.5838 0.854 0.087 Uiso calc U . R 1 . .
C C8 0.695(2) 0.5090(14) 0.8854(7) 0.073(4) Uani d U . G 1 . .
H H8A 0.6479 0.4677 0.8641 0.087 Uiso calc U . R 1 . .
C C9 0.661(2) 0.5052(14) 0.9281(8) 0.073(4) Uani d U . G 1 . .
H H9A 0.5881 0.4599 0.9413 0.087 Uiso calc U . R 1 . .
C C10 0.768(3) 0.5680(16) 0.9487(6) 0.073(4) Uani d U . G 1 . .
H H10A 0.7829 0.571 0.9785 0.087 Uiso calc U . R 1 . .
C C11 0.867(2) 0.6105(13) 0.9188(7) 0.073(4) Uani d U . G 1 . .
H H11A 0.9628 0.6474 0.9247 0.087 Uiso calc U . R 1 . .
C C12 0.419(2) 0.6444(12) 0.9681(6) 0.067(3) Uani d U . G 1 . .
H H12A 0.4143 0.5813 0.9825 0.08 Uiso calc U . R 1 . .
C C13 0.317(2) 0.6749(15) 0.9362(5) 0.067(3) Uani d U . G 1 . .
H H13A 0.232 0.6359 0.9246 0.08 Uiso calc U . R 1 . .
C C14 0.344(2) 0.7764(15) 0.9289(5) 0.067(3) Uani d U . G 1 . .
H H14A 0.2803 0.8188 0.9112 0.08 Uiso calc U . R 1 . .
C C15 0.462(2) 0.8085(12) 0.9563(6) 0.067(3) Uani d U . G 1 . .
H H15A 0.4925 0.8769 0.9609 0.08 Uiso calc U . R 1 . .
C C16 0.508(2) 0.7270(16) 0.9806(5) 0.067(3) Uani d U . G 1 . .
H H16A 0.5751 0.7301 1.005 0.08 Uiso calc U . R 1 . .
C C17 0.835(6) 0.869(4) 0.9230(11) 0.16(3) Uani d . . . 1 . .
H H17A 0.8228 0.8765 0.9521 0.241 Uiso calc U . R 1 . .
H H17B 0.8084 0.9293 0.9095 0.241 Uiso calc U . R 1 . .
H H17C 0.9406 0.8518 0.9168 0.241 Uiso calc U . R 1 . .
C C18 1.313(3) 0.706(3) 0.6721(9) 0.082(11) Uani d . . . 1 . .
H H18A 1.3134 0.653 0.6917 0.123 Uiso calc U . R 1 . .
H H18B 1.3823 0.7566 0.6813 0.123 Uiso calc U . R 1 . .
H H18C 1.348 0.6814 0.6459 0.123 Uiso calc U . R 1 . .
C C19 1.071(5) 0.848(2) 0.7101(8) 0.082(12) Uani d . . . 1 . .
H H19A 0.9701 0.8762 0.7061 0.124 Uiso calc U . R 1 . .
H H19B 1.1487 0.8982 0.7098 0.124 Uiso calc U . R 1 . .
H H19C 1.0737 0.8142 0.7361 0.124 Uiso calc U . R 1 . .
C C20 0.904(3) 0.6019(17) 0.6798(7) 0.043(3) Uani d U . . 1 . .
C C21 0.995(3) 0.5913(18) 0.7212(7) 0.045(3) Uani d U . . 1 . .
H H21A 1.1013 0.5742 0.7156 0.067 Uiso calc U . R 1 . .
H H21B 0.9476 0.5407 0.7375 0.067 Uiso calc U . R 1 . .
H H21C 0.9915 0.6524 0.7358 0.067 Uiso calc U . R 1 . .
C C22 0.926(3) 0.5026(17) 0.6562(7) 0.044(3) Uani d U . . 1 . .
H H22A 0.8861 0.5088 0.6289 0.066 Uiso calc U . R 1 . .
H H22B 0.8717 0.4513 0.6704 0.066 Uiso calc U . R 1 . .
H H22C 1.0353 0.4867 0.655 0.066 Uiso calc U . R 1 . .
C C23 0.734(3) 0.6166(18) 0.6898(7) 0.044(3) Uani d U . . 1 . .
H H23A 0.7242 0.6587 0.7133 0.066 Uiso calc U . R 1 . .
H H23B 0.6867 0.5542 0.6957 0.066 Uiso calc U . R 1 . .
H H23C 0.6821 0.6461 0.6667 0.066 Uiso calc U . R 1 . .
C C24 1.137(2) 0.6497(14) 0.5665(5) 0.060(3) Uani d U . G 1 . .
H H24A 1.2178 0.6188 0.5832 0.072 Uiso calc U . R 1 . .
C C25 1.136(2) 0.7489(12) 0.5531(5) 0.060(3) Uani d U . G 1 . .
H H25A 1.217 0.7975 0.5588 0.072 Uiso calc U . R 1 . .
C C26 1.012(2) 0.7603(12) 0.5244(5) 0.060(3) Uani d U . G 1 . .
H H26A 0.9946 0.818 0.5071 0.072 Uiso calc U . R 1 . .
C C27 0.9369(18) 0.6681(15) 0.5201(5) 0.060(3) Uani d U . G 1 . .
H H27A 0.8576 0.652 0.4995 0.072 Uiso calc U . R 1 . .
C C28 1.014(2) 0.5997(11) 0.5460(6) 0.060(3) Uani d U . G 1 . .
H H28A 0.9956 0.5287 0.5465 0.072 Uiso calc U . R 1 . .
C C29 0.8595(16) 0.9186(11) 0.5821(5) 0.058(3) Uani d U . G 1 . .
H H29A 0.9394 0.9606 0.5697 0.069 Uiso calc U . R 1 . .
C C30 0.8377(18) 0.9028(12) 0.6249(5) 0.058(3) Uani d U . G 1 . .
H H30A 0.8989 0.9329 0.6469 0.069 Uiso calc U . R 1 . .
C C31 0.6980(19) 0.8484(12) 0.6301(5) 0.058(3) Uani d U . G 1 . .
H H31A 0.6451 0.8368 0.6564 0.07 Uiso calc U . R 1 . .
C C32 0.6335(16) 0.8306(10) 0.5906(6) 0.058(3) Uani d U . G 1 . .
H H32A 0.5288 0.805 0.5853 0.07 Uiso calc U . R 1 . .
C C33 0.733(2) 0.8740(12) 0.5610(4) 0.058(3) Uani d U . G 1 . .
H H33A 0.7101 0.8814 0.5317 0.07 Uiso calc U . R 1 . .
C C34 0.613(4) 0.567(3) 0.5737(9) 0.093(13) Uani d . . . 1 . .
H H34A 0.5295 0.6051 0.5623 0.139 Uiso calc U . R 1 . .
H H34B 0.5731 0.5239 0.5944 0.139 Uiso calc U . R 1 . .
H H34C 0.6614 0.5292 0.5523 0.139 Uiso calc U . R 1 . .
N N1 0.5323(17) 0.7126(9) 0.8449(4) 0.019(3) Uani d . . . 1 . .
N N2 0.9644(17) 0.6820(11) 0.6535(4) 0.024(3) Uani d . . . 1 . .
O O2 0.7210(15) 0.6287(10) 0.5907(5) 0.037(3) Uani d . . . 1 . .
O O1 0.740(2) 0.7974(11) 0.9097(6) 0.060(5) Uani d . . . 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
Zr1 O1 . 1.944(14) ?
Zr1 N1 . 2.137(13) ?
Zr1 C11 . 2.534(18) ?
Zr1 C10 . 2.54(2) ?
Zr1 C16 . 2.587(17) ?
Zr1 C7 . 2.59(2) ?
Zr1 C12 . 2.589(17) ?
Zr1 C9 . 2.597(18) ?
Zr1 C15 . 2.615(18) ?
Zr1 C13 . 2.618(18) ?
Zr1 C8 . 2.627(19) ?
Zr1 C14 . 2.634(19) ?
Zr2 O2 . 1.936(12) ?
Zr2 N2 . 2.149(14) ?
Zr2 C32 . 2.559(13) ?
Zr2 C26 . 2.565(16) ?
Zr2 C25 . 2.567(16) ?
Zr2 C31 . 2.567(15) ?
Zr2 C27 . 2.585(16) ?
Zr2 C24 . 2.587(16) ?
Zr2 C28 . 2.598(16) ?
Zr2 C33 . 2.604(15) ?
Zr2 C30 . 2.616(16) ?
Zr2 C29 . 2.639(14) ?
Si1 N1 . 1.679(14) ?
Si1 C2 . 1.85(3) ?
Si1 C1 . 1.90(2) ?
Si1 H1S . 1.5056 ?
Si2 N2 . 1.679(16) ?
Si2 C18 . 1.86(2) ?
Si2 C19 . 1.91(3) ?
Si2 H2S . 1.5027 ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 N1 . 1.52(2) ?
C3 C6 . 1.53(3) ?
C3 C5 . 1.53(3) ?
C3 C4 . 1.55(3) ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C5 H5A . 0.96 ?
C5 H5B . 0.96 ?
C5 H5C . 0.96 ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
C7 C11 . 1.42 ?
C7 C8 . 1.42 ?
C7 H7A . 0.98 ?
C8 C9 . 1.42 ?
C8 H8A . 0.98 ?
C9 C10 . 1.42 ?
C9 H9A . 0.98 ?
C10 C11 . 1.42 ?
C10 H10A . 0.98 ?
C11 H11A . 0.98 ?
C12 C16 . 1.42 ?
C12 C13 . 1.42 ?
C12 H12A . 0.98 ?
C13 C14 . 1.42 ?
C13 H13A . 0.98 ?
C14 C15 . 1.42 ?
C14 H14A . 0.98 ?
C15 C16 . 1.42 ?
C15 H15A . 0.98 ?
C16 H16A . 0.98 ?
C17 O1 . 1.34(3) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 N2 . 1.48(3) ?
C20 C23 . 1.51(3) ?
C20 C21 . 1.56(3) ?
C20 C22 . 1.57(3) ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
C24 C25 . 1.42 ?
C24 C28 . 1.42 ?
C24 H24A . 0.98 ?
C25 C26 . 1.42 ?
C25 H25A . 0.98 ?
C26 C27 . 1.42 ?
C26 H26A . 0.98 ?
C27 C28 . 1.42 ?
C27 H27A . 0.98 ?
C28 H28A . 0.98 ?
C29 C33 . 1.42 ?
C29 C30 . 1.42 ?
C29 H29A . 0.98 ?
C30 C31 . 1.42 ?
C30 H30A . 0.98 ?
C31 C32 . 1.42 ?
C31 H31A . 0.98 ?
C32 C33 . 1.42 ?
C32 H32A . 0.98 ?
C33 H33A . 0.98 ?
C34 O2 . 1.37(3) ?
C34 H34A . 0.96 ?
C34 H34B . 0.96 ?
C34 H34C . 0.96 ?

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
O1 Zr1 N1 . . 94.3(6) ?
O1 Zr1 C11 . . 75.7(7) ?
N1 Zr1 C11 . . 117.6(7) ?
O1 Zr1 C10 . . 97.1(8) ?
N1 Zr1 C10 . . 140.5(6) ?
C11 Zr1 C10 . . 32.5(2) ?
O1 Zr1 C16 . . 88.4(7) ?
N1 Zr1 C16 . . 138.8(6) ?
C11 Zr1 C16 . . 102.9(7) ?
C10 Zr1 C16 . . 79.4(6) ?
O1 Zr1 C7 . . 91.3(8) ?
N1 Zr1 C7 . . 88.9(6) ?
C11 Zr1 C7 . . 32.2(2) ?
C10 Zr1 C7 . . 53.2(2) ?
C16 Zr1 C7 . . 132.2(6) ?
O1 Zr1 C12 . . 120.2(7) ?
N1 Zr1 C12 . . 126.8(6) ?
C11 Zr1 C12 . . 109.9(7) ?
C10 Zr1 C12 . . 78.1(6) ?
C16 Zr1 C12 . . 31.84(19) ?
C7 Zr1 C12 . . 125.6(6) ?
O1 Zr1 C9 . . 127.4(7) ?
N1 Zr1 C9 . . 118.1(7) ?
C11 Zr1 C9 . . 53.2(2) ?
C10 Zr1 C9 . . 32.1(2) ?
C16 Zr1 C9 . . 91.4(7) ?
C7 Zr1 C9 . . 52.6(2) ?
C12 Zr1 C9 . . 73.4(6) ?
O1 Zr1 C15 . . 75.3(7) ?
N1 Zr1 C15 . . 110.0(6) ?
C11 Zr1 C15 . . 125.2(7) ?
C10 Zr1 C15 . . 109.4(6) ?
C16 Zr1 C15 . . 31.67(19) ?
C7 Zr1 C15 . . 157.3(7) ?
C12 Zr1 C15 . . 52.4(2) ?
C9 Zr1 C15 . . 122.3(6) ?
O1 Zr1 C13 . . 126.6(7) ?
N1 Zr1 C13 . . 95.6(6) ?
C11 Zr1 C13 . . 139.8(7) ?
C10 Zr1 C13 . . 107.2(7) ?
C16 Zr1 C13 . . 52.4(2) ?
C7 Zr1 C13 . . 141.1(7) ?
C12 Zr1 C13 . . 31.65(19) ?
C9 Zr1 C13 . . 92.3(6) ?
C15 Zr1 C13 . . 52.1(2) ?
O1 Zr1 C8 . . 122.8(8) ?
N1 Zr1 C8 . . 89.6(6) ?
C11 Zr1 C8 . . 52.8(2) ?
C10 Zr1 C8 . . 52.8(2) ?
C16 Zr1 C8 . . 122.9(7) ?
C7 Zr1 C8 . . 31.6(2) ?
C12 Zr1 C8 . . 101.3(7) ?
C9 Zr1 C8 . . 31.54(19) ?
C15 Zr1 C8 . . 153.1(7) ?
C13 Zr1 C8 . . 109.6(7) ?
O1 Zr1 C14 . . 97.5(8) ?
N1 Zr1 C14 . . 86.7(5) ?
C11 Zr1 C14 . . 154.9(7) ?
C10 Zr1 C14 . . 128.6(5) ?
C16 Zr1 C14 . . 52.2(2) ?
C7 Zr1 C14 . . 170.4(7) ?
C12 Zr1 C14 . . 52.2(2) ?
C9 Zr1 C14 . . 122.8(6) ?
C15 Zr1 C14 . . 31.4(2) ?
C13 Zr1 C14 . . 31.4(2) ?
C8 Zr1 C14 . . 139.7(7) ?
O2 Zr2 N2 . . 94.8(6) ?
O2 Zr2 C32 . . 77.3(5) ?
N2 Zr2 C32 . . 118.1(6) ?
O2 Zr2 C26 . . 112.4(6) ?
N2 Zr2 C26 . . 134.7(6) ?
C32 Zr2 C26 . . 103.2(6) ?
O2 Zr2 C25 . . 131.0(5) ?
N2 Zr2 C25 . . 102.9(6) ?
C32 Zr2 C25 . . 128.5(6) ?
C26 Zr2 C25 . . 32.13(18) ?
O2 Zr2 C31 . . 91.7(6) ?
N2 Zr2 C31 . . 88.7(5) ?
C32 Zr2 C31 . . 32.16(16) ?
C26 Zr2 C31 . . 124.1(4) ?
C25 Zr2 C31 . . 133.4(5) ?
O2 Zr2 C27 . . 81.9(6) ?
N2 Zr2 C27 . . 133.6(5) ?
C32 Zr2 C27 . . 106.3(6) ?
C26 Zr2 C27 . . 32.01(18) ?
C25 Zr2 C27 . . 53.0(2) ?
C31 Zr2 C27 . . 137.6(5) ?
O2 Zr2 C24 . . 107.4(6) ?
N2 Zr2 C24 . . 85.3(5) ?
C32 Zr2 C24 . . 156.0(5) ?
C26 Zr2 C24 . . 53.0(2) ?
C25 Zr2 C24 . . 31.98(18) ?
C31 Zr2 C24 . . 160.4(6) ?
C27 Zr2 C24 . . 52.8(2) ?
O2 Zr2 C28 . . 79.1(6) ?
N2 Zr2 C28 . . 101.9(6) ?
C32 Zr2 C28 . . 134.7(6) ?
C26 Zr2 C28 . . 52.8(2) ?
C25 Zr2 C28 . . 52.8(2) ?
C31 Zr2 C28 . . 166.4(6) ?
C27 Zr2 C28 . . 31.80(18) ?
C24 Zr2 C28 . . 31.79(18) ?
O2 Zr2 C33 . . 99.0(6) ?
N2 Zr2 C33 . . 139.0(5) ?
C32 Zr2 C33 . . 31.91(15) ?
C26 Zr2 C33 . . 73.4(5) ?
C25 Zr2 C33 . . 96.6(6) ?
C31 Zr2 C33 . . 52.75(17) ?
C27 Zr2 C33 . . 86.7(5) ?
C24 Zr2 C33 . . 125.8(5) ?
C28 Zr2 C33 . . 118.5(5) ?
O2 Zr2 C30 . . 123.4(6) ?
N2 Zr2 C30 . . 88.2(5) ?
C32 Zr2 C30 . . 52.69(19) ?
C26 Zr2 C30 . . 104.1(5) ?
C25 Zr2 C30 . . 102.7(5) ?
C31 Zr2 C30 . . 31.78(18) ?
C27 Zr2 C30 . . 132.0(6) ?
C24 Zr2 C30 . . 129.2(6) ?
C28 Zr2 C30 . . 154.9(5) ?
C33 Zr2 C30 . . 52.22(18) ?
O2 Zr2 C29 . . 128.6(6) ?
N2 Zr2 C29 . . 116.3(6) ?
C32 Zr2 C29 . . 52.44(18) ?
C26 Zr2 C29 . . 74.4(5) ?
C25 Zr2 C29 . . 82.8(5) ?
C31 Zr2 C29 . . 52.36(19) ?
C27 Zr2 C29 . . 100.6(6) ?
C24 Zr2 C29 . . 114.6(5) ?
C28 Zr2 C29 . . 127.2(5) ?
C33 Zr2 C29 . . 31.42(16) ?
C30 Zr2 C29 . . 31.35(16) ?
N1 Si1 C2 . . 116.9(12) ?
N1 Si1 C1 . . 117.0(10) ?
C2 Si1 C1 . . 109.8(15) ?
N1 Si1 H1S . . 96.0 ?
C2 Si1 H1S . . 112.2 ?
C1 Si1 H1S . . 103.3 ?
N2 Si2 C18 . . 120.3(13) ?
N2 Si2 C19 . . 116.2(14) ?
C18 Si2 C19 . . 110.3(15) ?
N2 Si2 H2S . . 95.6 ?
C18 Si2 H2S . . 111.6 ?
C19 Si2 H2S . . 99.7 ?
Si1 C1 H1A . . 109.5 ?
Si1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Si1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Si1 C2 H2A . . 109.5 ?
Si1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Si1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N1 C3 C6 . . 109.3(16) ?
N1 C3 C5 . . 108.8(18) ?
C6 C3 C5 . . 107.1(18) ?
N1 C3 C4 . . 111.3(16) ?
C6 C3 C4 . . 108.5(19) ?
C5 C3 C4 . . 111.7(18) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C11 C7 C8 . . 108.0 ?
C11 C7 Zr1 . . 71.8(8) ?
C8 C7 Zr1 . . 75.7(7) ?
C11 C7 H7A . . 125.7 ?
C8 C7 H7A . . 125.7 ?
Zr1 C7 H7A . . 125.7 ?
C7 C8 C9 . . 108.0 ?
C7 C8 Zr1 . . 72.7(7) ?
C9 C8 Zr1 . . 73.1(8) ?
C7 C8 H8A . . 125.8 ?
C9 C8 H8A . . 125.8 ?
Zr1 C8 H8A . . 125.8 ?
C8 C9 C10 . . 108.0 ?
C8 C9 Zr1 . . 75.4(8) ?
C10 C9 Zr1 . . 71.7(7) ?
C8 C9 H9A . . 125.7 ?
C10 C9 H9A . . 125.7 ?
Zr1 C9 H9A . . 125.7 ?
C9 C10 C11 . . 108.0 ?
C9 C10 Zr1 . . 76.2(7) ?
C11 C10 Zr1 . . 73.5(8) ?
C9 C10 H10A . . 125.5 ?
C11 C10 H10A . . 125.5 ?
Zr1 C10 H10A . . 125.5 ?
C7 C11 C10 . . 108.0 ?
C7 C11 Zr1 . . 76.0(8) ?
C10 C11 Zr1 . . 73.9(8) ?
C7 C11 H11A . . 125.5 ?
C10 C11 H11A . . 125.5 ?
Zr1 C11 H11A . . 125.5 ?
C16 C12 C13 . . 108.0 ?
C16 C12 Zr1 . . 74.0(7) ?
C13 C12 Zr1 . . 75.3(7) ?
C16 C12 H12A . . 125.5 ?
C13 C12 H12A . . 125.5 ?
Zr1 C12 H12A . . 125.5 ?
C14 C13 C12 . . 108.0 ?
C14 C13 Zr1 . . 74.9(7) ?
C12 C13 Zr1 . . 73.1(7) ?
C14 C13 H13A . . 125.6 ?
C12 C13 H13A . . 125.6 ?
Zr1 C13 H13A . . 125.6 ?
C15 C14 C13 . . 108.0 ?
C15 C14 Zr1 . . 73.6(7) ?
C13 C14 Zr1 . . 73.7(7) ?
C15 C14 H14A . . 125.7 ?
C13 C14 H14A . . 125.7 ?
Zr1 C14 H14A . . 125.7 ?
C16 C15 C14 . . 108.0 ?
C16 C15 Zr1 . . 73.1(7) ?
C14 C15 Zr1 . . 75.0(7) ?
C16 C15 H15A . . 125.6 ?
C14 C15 H15A . . 125.6 ?
Zr1 C15 H15A . . 125.6 ?
C15 C16 C12 . . 108.0 ?
C15 C16 Zr1 . . 75.2(7) ?
C12 C16 Zr1 . . 74.1(7) ?
C15 C16 H16A . . 125.5 ?
C12 C16 H16A . . 125.5 ?
Zr1 C16 H16A . . 125.5 ?
O1 C17 H17A . . 109.5 ?
O1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O1 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Si2 C18 H18A . . 109.5 ?
Si2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Si2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
Si2 C19 H19A . . 109.5 ?
Si2 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
Si2 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N2 C20 C23 . . 111.4(18) ?
N2 C20 C21 . . 113.1(18) ?
C23 C20 C21 . . 108.0(18) ?
N2 C20 C22 . . 108.2(16) ?
C23 C20 C22 . . 110.(2) ?
C21 C20 C22 . . 106.3(19) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 C24 C28 . . 108.0 ?
C25 C24 Zr2 . . 73.2(6) ?
C28 C24 Zr2 . . 74.5(6) ?
C25 C24 H24A . . 125.6 ?
C28 C24 H24A . . 125.6 ?
Zr2 C24 H24A . . 125.6 ?
C24 C25 C26 . . 108.0 ?
C24 C25 Zr2 . . 74.8(6) ?
C26 C25 Zr2 . . 73.9(6) ?
C24 C25 H25A . . 125.6 ?
C26 C25 H25A . . 125.6 ?
Zr2 C25 H25A . . 125.6 ?
C25 C26 C27 . . 108.0 ?
C25 C26 Zr2 . . 74.0(6) ?
C27 C26 Zr2 . . 74.7(6) ?
C25 C26 H26A . . 125.6 ?
C27 C26 H26A . . 125.6 ?
Zr2 C26 H26A . . 125.6 ?
C26 C27 C28 . . 108.0 ?
C26 C27 Zr2 . . 73.2(6) ?
C28 C27 Zr2 . . 74.6(6) ?
C26 C27 H27A . . 125.6 ?
C28 C27 H27A . . 125.6 ?
Zr2 C27 H27A . . 125.6 ?
C24 C28 C27 . . 108.0 ?
C24 C28 Zr2 . . 73.7(6) ?
C27 C28 Zr2 . . 73.6(6) ?
C24 C28 H28A . . 125.7 ?
C27 C28 H28A . . 125.7 ?
Zr2 C28 H28A . . 125.7 ?
C33 C29 C30 . . 108.0 ?
C33 C29 Zr2 . . 72.9(6) ?
C30 C29 Zr2 . . 73.5(6) ?
C33 C29 H29A . . 125.7 ?
C30 C29 H29A . . 125.7 ?
Zr2 C29 H29A . . 125.8 ?
C31 C30 C29 . . 108.0 ?
C31 C30 Zr2 . . 72.2(5) ?
C29 C30 Zr2 . . 75.2(6) ?
C31 C30 H30A . . 125.7 ?
C29 C30 H30A . . 125.7 ?
Zr2 C30 H30A . . 125.7 ?
C30 C31 C32 . . 108.0 ?
C30 C31 Zr2 . . 76.0(6) ?
C32 C31 Zr2 . . 73.6(6) ?
C30 C31 H31A . . 125.5 ?
C32 C31 H31A . . 125.5 ?
Zr2 C31 H31A . . 125.5 ?
C33 C32 C31 . . 108.0 ?
C33 C32 Zr2 . . 75.8(6) ?
C31 C32 Zr2 . . 74.2(6) ?
C33 C32 H32A . . 125.5 ?
C31 C32 H32A . . 125.5 ?
Zr2 C32 H32A . . 125.5 ?
C32 C33 C29 . . 108.0 ?
C32 C33 Zr2 . . 72.3(6) ?
C29 C33 Zr2 . . 75.6(6) ?
C32 C33 H33A . . 125.6 ?
C29 C33 H33A . . 125.6 ?
Zr2 C33 H33A . . 125.6 ?
O2 C34 H34A . . 109.5 ?
O2 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
O2 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C3 N1 Si1 . . 126.0(12) ?
C3 N1 Zr1 . . 127.0(11) ?
Si1 N1 Zr1 . . 107.0(6) ?
C20 N2 Si2 . . 123.8(13) ?
C20 N2 Zr2 . . 128.2(13) ?
Si2 N2 Zr2 . . 108.0(8) ?
C34 O2 Zr2 . . 159.2(17) ?
C17 O1 Zr1 . . 164.(2) ?




_database_code_depnum_ccdc_archive 'CCDC 988789'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H29 N O Si2 Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         410.81

_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                   17.1498(14)
_cell_length_b                   8.7333(7)
_cell_length_c                   15.0209(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.8450(10)
_cell_angle_gamma                90
_cell_volume                     2041.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856

_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            17916
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atom belonged to Si1 atom was found objectively and refined isotropically 
with temperature factor related to the basic atom.All other bhydrogen atoms
 were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Structure is highly disordered and  both Cₚ and SiMe₂ are disordered by
by two positions with occupancy factors 0.5. SIMU and DELU restraints were 
used  for all C atoms. 


Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             4179
_reflns_number_gt                3325
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1345
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.010
_refine_ls_number_reflns         4179
_refine_ls_number_parameters     274
_refine_ls_number_restraints     379
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+4.1148P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         1.386
_refine_diff_density_min         -1.212
_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       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'

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 Zr1 0.84807(2) 0.87507(4) 0.82637(3) 0.03524(14) Uani d . . . 1 . .
Si Si1 0.66782(8) 0.85938(15) 0.62296(9) 0.0503(3) Uani d . . . 1 . .
H H1S 0.730(3) 0.783(5) 0.608(3) 0.06 Uiso d U . . 1 . .
Si Si2 0.67208(10) 1.0436(3) 0.79764(16) 0.0995(8) Uani d . . . 1 . .
C C1 0.5796(4) 0.7204(7) 0.6046(4) 0.0767(16) Uani d . . . 1 . .
H H1A 0.6019 0.6364 0.6519 0.115 Uiso calc U . R 1 . .
H H1B 0.5572 0.6793 0.5378 0.115 Uiso calc U . R 1 . .
H H1C 0.5333 0.7727 0.6146 0.115 Uiso calc U . R 1 . .
C C2 0.6256(4) 1.0123(8) 0.5272(4) 0.089(2) Uani d . . . 1 . .
H H2A 0.5846 1.0765 0.5401 0.134 Uiso calc U . R 1 . .
H H2B 0.5966 0.9649 0.4623 0.134 Uiso calc U . R 1 . .
H H2C 0.6733 1.0757 0.5289 0.134 Uiso calc U . R 1 . .
C C3A 0.5692(8) 1.006(2) 0.7815(11) 0.100(3) Uani d U P . 0.5 A 1
H H3A 0.5414 1.101 0.7871 0.149 Uiso calc U P R 0.5 A 1
H H3B 0.5702 0.9332 0.8317 0.149 Uiso calc U P R 0.5 A 1
H H3C 0.537 0.9612 0.7163 0.149 Uiso calc U P R 0.5 A 1
C C4A 0.6534(9) 1.2558(18) 0.7191(12) 0.106(3) Uani d U P . 0.5 A 1
H H4A 0.7087 1.3083 0.7391 0.159 Uiso calc U P R 0.5 A 1
H H4B 0.6138 1.3209 0.7338 0.159 Uiso calc U P R 0.5 A 1
H H4C 0.6292 1.2352 0.6485 0.159 Uiso calc U P R 0.5 A 1
C C3B 0.6020(9) 0.8844(18) 0.8452(11) 0.098(3) Uani d U P . 0.5 A 2
H H3D 0.5452 0.9267 0.8318 0.147 Uiso calc U P R 0.5 A 2
H H3E 0.6336 0.8662 0.9158 0.147 Uiso calc U P R 0.5 A 2
H H3F 0.5952 0.7875 0.8098 0.147 Uiso calc U P R 0.5 A 2
C C4B 0.6024(9) 1.186(2) 0.7477(11) 0.105(3) Uani d U P . 0.5 A 2
H H4D 0.6296 1.2662 0.7253 0.158 Uiso calc U P R 0.5 A 2
H H4E 0.5845 1.2278 0.7967 0.158 Uiso calc U P R 0.5 A 2
H H4F 0.5519 1.1464 0.6918 0.158 Uiso calc U P R 0.5 A 2
C C5 0.7614(4) 1.0862(5) 0.9225(4) 0.0620(10) Uani d U . . 1 . .
C C6 0.7451(4) 1.0496(7) 1.0120(4) 0.0778(12) Uani d U . . 1 . .
H H6A 0.722 0.9456 1.0062 0.117 Uiso calc U . R 1 . .
H H6B 0.7035 1.1228 1.0164 0.117 Uiso calc U . R 1 . .
H H6C 0.7991 1.0569 1.0712 0.117 Uiso calc U . R 1 . .
C C7 0.7895(4) 1.2534(5) 0.9339(4) 0.0697(11) Uani d U . . 1 . .
H H7A 0.8394 1.2673 0.9967 0.105 Uiso calc U . R 1 . .
H H7B 0.7422 1.3184 0.9321 0.105 Uiso calc U . R 1 . .
H H7C 0.8047 1.2822 0.8802 0.105 Uiso calc U . R 1 . .
C C8A 0.9604(4) 0.9166(7) 0.7571(5) 0.0520(7) Uani d U P G 0.5 B 1
H H8AA 0.9909 0.8337 0.7385 0.062 Uiso calc U P R 0.5 B 1
C C9A 0.9923(4) 0.9937(8) 0.8488(4) 0.0523(7) Uani d U P G 0.5 B 1
H H9AA 1.0489 0.9741 0.9052 0.063 Uiso calc U P R 0.5 B 1
C C10A 0.9378(4) 1.1207(7) 0.8399(4) 0.0520(7) Uani d U P G 0.5 B 1
H H10A 0.9492 1.204 0.8895 0.062 Uiso calc U P R 0.5 B 1
C C11A 0.8722(4) 1.1221(7) 0.7427(4) 0.0518(7) Uani d U P G 0.5 B 1
H H11A 0.8292 1.2057 0.7128 0.062 Uiso calc U P R 0.5 B 1
C C12A 0.8861(4) 0.9959(8) 0.6916(3) 0.0518(7) Uani d U P G 0.5 B 1
H H12A 0.8552 0.9767 0.6195 0.062 Uiso calc U P R 0.5 B 1
C C8B 0.9881(4) 0.8805(7) 0.8044(4) 0.0522(7) Uani d U P G 0.5 B 2
H H8BA 1.0358 0.8042 0.8321 0.063 Uiso calc U P R 0.5 B 2
C C9B 0.9826(4) 1.0207(8) 0.8493(3) 0.0523(7) Uani d U P G 0.5 B 2
H H9BA 1.0265 1.0605 0.9131 0.063 Uiso calc U P R 0.5 B 2
C C10B 0.9128(4) 1.1058(6) 0.7803(5) 0.0520(7) Uani d U P G 0.5 B 2
H H10B 0.8993 1.2152 0.7878 0.062 Uiso calc U P R 0.5 B 2
C C11B 0.8751(4) 1.0181(8) 0.6929(4) 0.0518(7) Uani d U P G 0.5 B 2
H H11B 0.8299 1.0548 0.629 0.062 Uiso calc U P R 0.5 B 2
C C12B 0.9217(4) 0.8789(7) 0.7078(4) 0.0520(7) Uani d U P G 0.5 B 2
H H12B 0.9142 0.8005 0.6563 0.062 Uiso calc U P R 0.5 B 2
C C13A 0.8692(5) 0.5991(8) 0.7956(4) 0.0595(9) Uani d U P G 0.5 B 3
H H13A 0.8723 0.5577 0.7351 0.071 Uiso calc U P R 0.5 B 3
C C14A 0.9409(4) 0.6375(8) 0.8841(6) 0.0594(9) Uani d U P G 0.5 B 3
H H14A 1.0026 0.6296 0.8957 0.071 Uiso calc U P R 0.5 B 3
C C15A 0.9104(5) 0.6652(8) 0.9571(4) 0.0594(9) Uani d U P G 0.5 B 3
H H15A 0.947 0.6825 1.0285 0.071 Uiso calc U P R 0.5 B 3
C C16A 0.8199(5) 0.6439(8) 0.9138(6) 0.0593(9) Uani d U P G 0.5 B 3
H H16A 0.7822 0.6431 0.9495 0.071 Uiso calc U P R 0.5 B 3
C C17A 0.7945(4) 0.6030(9) 0.8140(5) 0.0594(9) Uani d U P G 0.5 B 3
H H17A 0.7362 0.566 0.7682 0.071 Uiso calc U P R 0.5 B 3
C C13B 0.8979(5) 0.5891(9) 0.8311(6) 0.0595(9) Uani d U P G 0.5 B 4
H H13B 0.9353 0.549 0.8002 0.071 Uiso calc U P R 0.5 B 4
C C14B 0.9266(4) 0.6411(8) 0.9294(5) 0.0595(9) Uani d U P G 0.5 B 4
H H14B 0.9875 0.6398 0.98 0.071 Uiso calc U P R 0.5 B 4
C C15B 0.8532(6) 0.6690(8) 0.9478(4) 0.0593(9) Uani d U P G 0.5 B 4
H H15B 0.8539 0.6877 1.0138 0.071 Uiso calc U P R 0.5 B 4
C C16B 0.7791(4) 0.6342(8) 0.8610(6) 0.0591(9) Uani d U P G 0.5 B 4
H H16B 0.7191 0.6269 0.8556 0.071 Uiso calc U P R 0.5 B 4
C C17B 0.8067(5) 0.5849(8) 0.7888(4) 0.0592(9) Uani d U P G 0.5 B 4
H H17B 0.7691 0.5411 0.7232 0.071 Uiso calc U P R 0.5 B 4
N N1 0.7173(2) 0.9298(4) 0.7394(3) 0.0397(7) Uani d . . . 1 . .
O O1 0.83347(19) 0.9957(3) 0.9272(2) 0.0500(7) Uani d . . . 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
Zr1 O1 . 1.946(3) ?
Zr1 N1 . 2.123(3) ?
Zr1 C13A . 2.509(7) ?
Zr1 C17A . 2.526(7) ?
Zr1 C9B . 2.528(7) ?
Zr1 C10B . 2.533(7) ?
Zr1 C14A . 2.535(6) ?
Zr1 C15B . 2.537(7) ?
Zr1 C8B . 2.558(6) ?
Zr1 C16A . 2.563(7) ?
Zr1 C11B . 2.565(7) ?
Zr1 C8A . 2.570(6) ?
Si1 N1 . 1.706(4) ?
Si1 C1 . 1.868(5) ?
Si1 C2 . 1.872(6) ?
Si1 H1S . 1.36(5) ?
Si2 C4B . 1.666(15) ?
Si2 N1 . 1.710(4) ?
Si2 C3A . 1.709(13) ?
Si2 C5 . 1.894(6) ?
Si2 C4A . 2.148(17) ?
Si2 C3B . 2.147(15) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3A H3A . 0.98 ?
C3A H3B . 0.98 ?
C3A H3C . 0.98 ?
C4A H4A . 0.98 ?
C4A H4B . 0.98 ?
C4A H4C . 0.98 ?
C3B H3D . 0.98 ?
C3B H3E . 0.98 ?
C3B H3F . 0.98 ?
C4B H4D . 0.98 ?
C4B H4E . 0.98 ?
C4B H4F . 0.98 ?
C5 O1 . 1.443(5) ?
C5 C6 . 1.519(7) ?
C5 C7 . 1.525(7) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8A C12A . 1.42 ?
C8A C9A . 1.42 ?
C8A H8AA . 1.0 ?
C9A C10A . 1.42 ?
C9A H9AA . 1.0 ?
C10A C11A . 1.42 ?
C10A H10A . 1.0 ?
C11A C12A . 1.42 ?
C11A H11A . 1.0 ?
C12A H12A . 1.0 ?
C8B C12B . 1.42 ?
C8B C9B . 1.42 ?
C8B H8BA . 1.0 ?
C9B C10B . 1.42 ?
C9B H9BA . 1.0 ?
C10B C11B . 1.42 ?
C10B H10B . 1.0 ?
C11B C12B . 1.42 ?
C11B H11B . 1.0 ?
C12B H12B . 1.0 ?
C13A C17A . 1.42 ?
C13A C14A . 1.42 ?
C13A H13A . 1.0 ?
C14A C15A . 1.42 ?
C14A H14A . 1.0 ?
C15A C16A . 1.42 ?
C15A H15A . 1.0 ?
C16A C17A . 1.42 ?
C16A H16A . 1.0 ?
C17A H17A . 1.0 ?
C13B C17B . 1.42 ?
C13B C14B . 1.42 ?
C13B H13B . 1.0 ?
C14B C15B . 1.42 ?
C14B H14B . 1.0 ?
C15B C16B . 1.42 ?
C15B H15B . 1.0 ?
C16B C17B . 1.42 ?
C16B H16B . 1.0 ?
C17B H17B . 1.0 ?

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
O1 Zr1 N1 . . 84.77(13) ?
O1 Zr1 C13A . . 137.67(16) ?
N1 Zr1 C13A . . 107.5(2) ?
O1 Zr1 C17A . . 113.9(2) ?
N1 Zr1 C17A . . 84.78(16) ?
C13A Zr1 C17A . . 32.76(9) ?
O1 Zr1 C9B . . 91.73(16) ?
N1 Zr1 C9B . . 129.68(17) ?
O1 Zr1 C10B . . 89.79(16) ?
N1 Zr1 C10B . . 97.11(16) ?
C9B Zr1 C10B . . 32.59(8) ?
O1 Zr1 C14A . . 116.4(2) ?
N1 Zr1 C14A . . 138.08(18) ?
C13A Zr1 C14A . . 32.69(8) ?
C17A Zr1 C14A . . 53.99(10) ?
O1 Zr1 C15B . . 78.53(15) ?
N1 Zr1 C15B . . 108.1(2) ?
O1 Zr1 C8B . . 121.68(18) ?
N1 Zr1 C8B . . 136.32(15) ?
C9B Zr1 C8B . . 32.42(8) ?
C10B Zr1 C8B . . 53.65(9) ?
O1 Zr1 C16A . . 85.08(16) ?
N1 Zr1 C16A . . 96.6(2) ?
C13A Zr1 C16A . . 53.86(10) ?
C17A Zr1 C16A . . 32.40(8) ?
C14A Zr1 C16A . . 53.57(9) ?
O1 Zr1 C11B . . 118.01(18) ?
N1 Zr1 C11B . . 84.30(14) ?
C9B Zr1 C11B . . 53.62(9) ?
C10B Zr1 C11B . . 32.34(8) ?
C8B Zr1 C11B . . 53.29(9) ?
O1 Zr1 C8A . . 127.02(16) ?
N1 Zr1 C8A . . 119.80(16) ?
N1 Si1 C1 . . 114.1(2) ?
N1 Si1 C2 . . 113.3(3) ?
C1 Si1 C2 . . 108.8(3) ?
N1 Si1 H1S . . 105.(2) ?
C1 Si1 H1S . . 107.(2) ?
C2 Si1 H1S . . 108.(2) ?
C4B Si2 N1 . . 126.6(6) ?
N1 Si2 C3A . . 118.5(5) ?
C4B Si2 C5 . . 115.4(6) ?
N1 Si2 C5 . . 105.58(19) ?
C3A Si2 C5 . . 122.4(5) ?
N1 Si2 C4A . . 102.4(5) ?
C3A Si2 C4A . . 100.5(7) ?
C5 Si2 C4A . . 104.3(4) ?
C4B Si2 C3B . . 103.6(7) ?
N1 Si2 C3B . . 103.4(4) ?
C5 Si2 C3B . . 97.5(5) ?
Si1 C1 H1A . . 109.5 ?
Si1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Si1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Si1 C2 H2A . . 109.5 ?
Si1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Si1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Si2 C3A H3A . . 109.5 ?
Si2 C3A H3B . . 109.5 ?
H3A C3A H3B . . 109.5 ?
Si2 C3A H3C . . 109.5 ?
H3A C3A H3C . . 109.5 ?
H3B C3A H3C . . 109.5 ?
Si2 C4A H4A . . 109.5 ?
Si2 C4A H4B . . 109.5 ?
H4A C4A H4B . . 109.5 ?
Si2 C4A H4C . . 109.5 ?
H4A C4A H4C . . 109.5 ?
H4B C4A H4C . . 109.5 ?
Si2 C3B H3D . . 109.5 ?
Si2 C3B H3E . . 109.5 ?
H3D C3B H3E . . 109.5 ?
Si2 C3B H3F . . 109.5 ?
H3D C3B H3F . . 109.5 ?
H3E C3B H3F . . 109.5 ?
Si2 C4B H4D . . 109.5 ?
Si2 C4B H4E . . 109.5 ?
H4D C4B H4E . . 109.5 ?
Si2 C4B H4F . . 109.5 ?
H4D C4B H4F . . 109.5 ?
H4E C4B H4F . . 109.5 ?
O1 C5 C6 . . 108.3(4) ?
O1 C5 C7 . . 107.2(4) ?
C6 C5 C7 . . 105.6(4) ?
O1 C5 Si2 . . 105.2(3) ?
C6 C5 Si2 . . 117.5(4) ?
C7 C5 Si2 . . 112.6(4) ?
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 ?
C12A C8A C9A . . 108.0 ?
C12A C8A Zr1 . . 75.2(3) ?
C9A C8A Zr1 . . 73.9(3) ?
C12A C8A H8AA . . 125.5 ?
C9A C8A H8AA . . 125.5 ?
Zr1 C8A H8AA . . 125.5 ?
C10A C9A C8A . . 108.0 ?
C10A C9A Zr1 . . 75.1(2) ?
C8A C9A Zr1 . . 74.0(3) ?
C10A C9A H9AA . . 125.5 ?
C8A C9A H9AA . . 125.5 ?
Zr1 C9A H9AA . . 125.5 ?
C9A C10A C11A . . 108.0 ?
C9A C10A Zr1 . . 73.0(3) ?
C11A C10A Zr1 . . 74.9(3) ?
C9A C10A H10A . . 125.6 ?
C11A C10A H10A . . 125.6 ?
Zr1 C10A H10A . . 125.6 ?
C12A C11A C10A . . 108.0 ?
C12A C11A Zr1 . . 73.5(2) ?
C10A C11A Zr1 . . 73.5(3) ?
C12A C11A H11A . . 125.7 ?
C10A C11A H11A . . 125.7 ?
Zr1 C11A H11A . . 125.7 ?
C11A C12A C8A . . 108.0 ?
C11A C12A Zr1 . . 74.8(2) ?
C8A C12A Zr1 . . 73.0(3) ?
C11A C12A H12A . . 125.6 ?
C8A C12A H12A . . 125.6 ?
Zr1 C12A H12A . . 125.6 ?
C12B C8B C9B . . 108.0 ?
C12B C8B Zr1 . . 74.8(3) ?
C9B C8B Zr1 . . 72.6(2) ?
C12B C8B H8BA . . 125.7 ?
C9B C8B H8BA . . 125.7 ?
Zr1 C8B H8BA . . 125.7 ?
C10B C9B C8B . . 108.0 ?
C10B C9B Zr1 . . 73.9(3) ?
C8B C9B Zr1 . . 74.9(2) ?
C10B C9B H9BA . . 125.6 ?
C8B C9B H9BA . . 125.6 ?
Zr1 C9B H9BA . . 125.6 ?
C9B C10B C11B . . 108.0 ?
C9B C10B Zr1 . . 73.5(3) ?
C11B C10B Zr1 . . 75.1(3) ?
C9B C10B H10B . . 125.6 ?
C11B C10B H10B . . 125.6 ?
Zr1 C10B H10B . . 125.6 ?
C12B C11B C10B . . 108.0 ?
C12B C11B Zr1 . . 74.6(2) ?
C10B C11B Zr1 . . 72.6(3) ?
C12B C11B H11B . . 125.7 ?
C10B C11B H11B . . 125.7 ?
Zr1 C11B H11B . . 125.7 ?
C8B C12B C11B . . 108.0 ?
C8B C12B Zr1 . . 73.1(3) ?
C11B C12B Zr1 . . 73.4(2) ?
C8B C12B H12B . . 125.7 ?
C11B C12B H12B . . 125.7 ?
Zr1 C12B H12B . . 125.7 ?
C17A C13A C14A . . 108.0 ?
C17A C13A Zr1 . . 74.3(3) ?
C14A C13A Zr1 . . 74.7(3) ?
C17A C13A H13A . . 125.5 ?
C14A C13A H13A . . 125.5 ?
Zr1 C13A H13A . . 125.5 ?
C15A C14A C13A . . 108.0 ?
C15A C14A Zr1 . . 75.1(3) ?
C13A C14A Zr1 . . 72.6(3) ?
C15A C14A H14A . . 125.6 ?
C13A C14A H14A . . 125.6 ?
Zr1 C14A H14A . . 125.6 ?
C14A C15A C16A . . 108.0 ?
C14A C15A Zr1 . . 72.6(3) ?
C16A C15A Zr1 . . 73.7(3) ?
C14A C15A H15A . . 125.8 ?
C16A C15A H15A . . 125.8 ?
Zr1 C15A H15A . . 125.8 ?
C17A C16A C15A . . 108.0 ?
C17A C16A Zr1 . . 72.4(3) ?
C15A C16A Zr1 . . 74.1(3) ?
C17A C16A H16A . . 125.7 ?
C15A C16A H16A . . 125.7 ?
Zr1 C16A H16A . . 125.7 ?
C13A C17A C16A . . 108.0 ?
C13A C17A Zr1 . . 73.0(3) ?
C16A C17A Zr1 . . 75.2(3) ?
C13A C17A H17A . . 125.6 ?
C16A C17A H17A . . 125.6 ?
Zr1 C17A H17A . . 125.6 ?
C17B C13B C14B . . 108.0 ?
C17B C13B Zr1 . . 74.2(3) ?
C14B C13B Zr1 . . 72.0(3) ?
C17B C13B H13B . . 125.8 ?
C14B C13B H13B . . 125.8 ?
Zr1 C13B H13B . . 125.8 ?
C13B C14B C15B . . 108.0 ?
C13B C14B Zr1 . . 76.4(3) ?
C15B C14B Zr1 . . 72.4(3) ?
C13B C14B H14B . . 125.6 ?
C15B C14B H14B . . 125.6 ?
Zr1 C14B H14B . . 125.6 ?
C16B C15B C14B . . 108.0 ?
C16B C15B Zr1 . . 75.2(3) ?
C14B C15B Zr1 . . 75.3(3) ?
C16B C15B H15B . . 125.4 ?
C14B C15B H15B . . 125.4 ?
Zr1 C15B H15B . . 125.4 ?
C15B C16B C17B . . 108.0 ?
C15B C16B Zr1 . . 72.6(3) ?
C17B C16B Zr1 . . 76.4(3) ?
C15B C16B H16B . . 125.5 ?
C17B C16B H16B . . 125.5 ?
Zr1 C16B H16B . . 125.5 ?
C16B C17B C13B . . 108.0 ?
C16B C17B Zr1 . . 71.9(3) ?
C13B C17B Zr1 . . 74.4(3) ?
C16B C17B H17B . . 125.8 ?
C13B C17B H17B . . 125.8 ?
Zr1 C17B H17B . . 125.8 ?
Si1 N1 Si2 . . 126.7(2) ?
Si1 N1 Zr1 . . 119.43(17) ?
Si2 N1 Zr1 . . 113.89(19) ?
C5 O1 Zr1 . . 130.2(3) ?


_database_code_depnum_ccdc_archive 'CCDC 988790'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_audit_creation_method           'APEX2 v2013.2-0'

_chemical_name_systematic        ?
_chemical_name_common            Sad357
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H32 N P Si2 Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         428.81
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.947(3)
_cell_length_b                   8.477(2)
_cell_length_c                   12.816(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.646(4)
_cell_angle_gamma                90
_cell_volume                     1071.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7679
_cell_measurement_theta_min      2.4408
_cell_measurement_theta_max      30.3548
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448

_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame till resolution of 0.69 Å. 
Data were truncated to the resolution with  statistically 
reasonable R~σ~.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            9483
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atom belonged to SiMe₂ group was found objectively on a difference
Fourier map and was refind isotropicallyAll  other hydrogen atoms were 
placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             4374
_reflns_number_gt                4276
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1009
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         4374
_refine_ls_number_parameters     210
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0694P)²+0.1716P] 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          0.012
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.008
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)

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'
P P 0.1023 0.0942 '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       'APEX2 Suite (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'


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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.78184(2) 0.57102(3) 0.790192(19) 0.01689(10) Uani d . 1 . .
P P2 0.88708(9) 0.40658(11) 0.64154(8) 0.0251(2) Uani d . 1 . .
Si Si1 0.44546(10) 0.65955(13) 0.84893(9) 0.0290(2) Uani d . 1 . .
H H99 0.535(10) 0.746(14) 0.949(8) 0.15(4) Uiso d . 1 . .
Si Si2 0.56195(10) 0.43962(12) 0.68426(8) 0.0241(2) Uani d . 1 . .
C C1 0.3309(5) 0.7975(6) 0.7645(5) 0.0547(13) Uani d . 1 . .
H H1A 0.3842 0.8854 0.742 0.082 Uiso calc R 1 . .
H H1B 0.2615 0.8384 0.8049 0.082 Uiso calc R 1 . .
H H1C 0.2871 0.7408 0.7025 0.082 Uiso calc R 1 . .
C C2 0.3331(5) 0.5186(7) 0.9077(4) 0.0527(13) Uani d . 1 . .
H H2A 0.2781 0.4601 0.8514 0.079 Uiso calc R 1 . .
H H2B 0.2734 0.577 0.9489 0.079 Uiso calc R 1 . .
H H2C 0.3887 0.4446 0.9537 0.079 Uiso calc R 1 . .
C C3 0.4880(4) 0.2412(5) 0.7113(4) 0.0404(9) Uani d . 1 . .
H H3A 0.5164 0.2119 0.7849 0.061 Uiso calc R 1 . .
H H3B 0.5202 0.1618 0.665 0.061 Uiso calc R 1 . .
H H3C 0.3887 0.2469 0.6982 0.061 Uiso calc R 1 . .
C C4 0.4657(5) 0.5079(7) 0.5543(3) 0.0454(11) Uani d . 1 . .
H H4A 0.3679 0.5029 0.5579 0.068 Uiso calc R 1 . .
H H4B 0.488 0.4394 0.4975 0.068 Uiso calc R 1 . .
H H4C 0.4913 0.6168 0.5404 0.068 Uiso calc R 1 . .
C C5 0.8559(5) 0.1953(5) 0.6345(4) 0.0430(10) Uani d . 1 . .
H H5A 0.7579 0.1758 0.6225 0.065 Uiso calc R 1 . .
H H5B 0.8947 0.1459 0.7009 0.065 Uiso calc R 1 . .
H H5C 0.8981 0.1503 0.5764 0.065 Uiso calc R 1 . .
C C6 1.0733(4) 0.4061(6) 0.6378(4) 0.0438(11) Uani d . 1 . .
H H6A 1.0925 0.3598 0.5713 0.066 Uiso calc R 1 . .
H H6B 1.1181 0.3436 0.6967 0.066 Uiso calc R 1 . .
H H6C 1.1075 0.5146 0.6434 0.066 Uiso calc R 1 . .
C C7 0.8301(5) 0.4661(6) 0.5051(3) 0.0422(10) Uani d . 1 . .
H H7A 0.8768 0.4024 0.4572 0.063 Uiso calc R 1 . .
H H7B 0.8511 0.5778 0.4961 0.063 Uiso calc R 1 . .
H H7C 0.732 0.4498 0.489 0.063 Uiso calc R 1 . .
C C8 0.8148(5) 0.3115(5) 0.8904(3) 0.0361(9) Uani d . 1 . .
H H8 0.7866 0.2047 0.8625 0.043 Uiso calc R 1 . .
C C9 0.7426(4) 0.4079(6) 0.9521(3) 0.0381(10) Uani d . 1 . .
H H9 0.652 0.3825 0.9737 0.046 Uiso calc R 1 . .
C C10 0.8230(4) 0.5365(5) 0.9873(3) 0.0386(10) Uani d . 1 . .
H H10 0.8015 0.6159 1.0404 0.046 Uiso calc R 1 . .
C C11 0.9502(4) 0.5184(5) 0.9502(3) 0.0365(9) Uani d . 1 . .
H H11 1.0333 0.5825 0.9733 0.044 Uiso calc R 1 . .
C C12 0.9462(4) 0.3817(6) 0.8915(3) 0.0382(10) Uani d . 1 . .
H H12 1.0256 0.3313 0.8644 0.046 Uiso calc R 1 . .
C C13 0.9352(4) 0.8121(5) 0.7998(4) 0.0365(9) Uani d . 1 . .
H H13 1.0253 0.8227 0.8442 0.044 Uiso calc R 1 . .
C C14 0.9140(4) 0.7685(5) 0.6947(4) 0.0341(9) Uani d . 1 . .
H H14 0.9866 0.7418 0.6507 0.041 Uiso calc R 1 . .
C C15 0.7773(4) 0.7917(5) 0.6571(3) 0.0332(8) Uani d . 1 . .
H H15 0.7363 0.7852 0.5816 0.04 Uiso calc R 1 . .
C C16 0.7136(4) 0.8542(5) 0.7392(4) 0.0391(10) Uani d . 1 . .
H H16 0.6198 0.8987 0.7326 0.047 Uiso calc R 1 . .
C C17 0.8102(5) 0.8626(5) 0.8272(4) 0.0401(10) Uani d . 1 . .
H H17 0.7972 0.9152 0.895 0.048 Uiso calc R 1 . .
N N1 0.5602(2) 0.5709(5) 0.7836(2) 0.0239(5) Uani d . 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
Zr1 N1 . 2.195(2) ?
Zr1 C11 . 2.509(4) ?
Zr1 C10 . 2.522(4) ?
Zr1 C12 . 2.524(4) ?
Zr1 C17 . 2.526(4) ?
Zr1 C15 . 2.528(4) ?
Zr1 C14 . 2.541(4) ?
Zr1 C13 . 2.543(4) ?
Zr1 C8 . 2.547(4) ?
Zr1 C16 . 2.556(4) ?
Zr1 C9 . 2.566(4) ?
Zr1 Si2 . 2.6604(10) ?
P2 C5 . 1.818(4) ?
P2 C7 . 1.836(4) ?
P2 C6 . 1.860(4) ?
Si1 N1 . 1.680(3) ?
Si1 C2 . 1.862(5) ?
Si1 C1 . 1.873(5) ?
Si1 H99 . 1.63(10) ?
Si2 N1 . 1.693(3) ?
Si2 C3 . 1.887(4) ?
Si2 C4 . 1.898(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.400(7) ?
C8 C12 . 1.434(6) ?
C8 H8 . 1.0 ?
C9 C10 . 1.391(7) ?
C9 H9 . 1.0 ?
C10 C11 . 1.418(6) ?
C10 H10 . 1.0 ?
C11 C12 . 1.379(7) ?
C11 H11 . 1.0 ?
C12 H12 . 1.0 ?
C13 C14 . 1.386(6) ?
C13 C17 . 1.403(7) ?
C13 H13 . 1.0 ?
C14 C15 . 1.395(6) ?
C14 H14 . 1.0 ?
C15 C16 . 1.403(7) ?
C15 H15 . 1.0 ?
C16 C17 . 1.383(7) ?
C16 H16 . 1.0 ?
C17 H17 . 1.0 ?

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 Zr1 C11 . . 126.09(12) ?
N1 Zr1 C10 . . 93.82(12) ?
C11 Zr1 C10 . . 32.75(14) ?
N1 Zr1 C12 . . 126.71(14) ?
C11 Zr1 C12 . . 31.81(15) ?
C10 Zr1 C12 . . 53.35(14) ?
N1 Zr1 C17 . . 95.41(16) ?
C11 Zr1 C17 . . 88.55(16) ?
C10 Zr1 C17 . . 85.78(15) ?
C12 Zr1 C17 . . 118.51(16) ?
N1 Zr1 C15 . . 92.69(14) ?
C11 Zr1 C15 . . 129.27(14) ?
C10 Zr1 C15 . . 138.40(14) ?
C12 Zr1 C15 . . 140.35(15) ?
C17 Zr1 C15 . . 52.70(14) ?
N1 Zr1 C14 . . 124.28(14) ?
C11 Zr1 C14 . . 100.30(14) ?
C10 Zr1 C14 . . 122.24(15) ?
C12 Zr1 C14 . . 109.01(15) ?
C17 Zr1 C14 . . 52.66(14) ?
C15 Zr1 C14 . . 31.93(14) ?
N1 Zr1 C13 . . 126.52(15) ?
C11 Zr1 C13 . . 76.84(14) ?
C10 Zr1 C13 . . 91.63(15) ?
C12 Zr1 C13 . . 98.22(15) ?
C17 Zr1 C13 . . 32.13(15) ?
C15 Zr1 C13 . . 52.75(14) ?
C14 Zr1 C13 . . 31.63(14) ?
N1 Zr1 C8 . . 94.59(14) ?
C11 Zr1 C8 . . 53.64(14) ?
C10 Zr1 C8 . . 53.24(15) ?
C12 Zr1 C8 . . 32.86(15) ?
C17 Zr1 C8 . . 138.34(16) ?
C15 Zr1 C8 . . 165.73(15) ?
C14 Zr1 C8 . . 140.54(14) ?
C13 Zr1 C8 . . 129.32(14) ?
N1 Zr1 C16 . . 76.09(14) ?
C11 Zr1 C16 . . 120.10(16) ?
C10 Zr1 C16 . . 111.56(16) ?
C12 Zr1 C16 . . 149.39(16) ?
C17 Zr1 C16 . . 31.57(17) ?
C15 Zr1 C16 . . 32.02(15) ?
C14 Zr1 C16 . . 52.74(14) ?
C13 Zr1 C16 . . 52.75(14) ?
C8 Zr1 C16 . . 162.24(16) ?
N1 Zr1 C9 . . 76.73(12) ?
C11 Zr1 C9 . . 53.16(14) ?
C10 Zr1 C9 . . 31.72(15) ?
C12 Zr1 C9 . . 53.07(14) ?
C17 Zr1 C9 . . 113.62(15) ?
C15 Zr1 C9 . . 162.43(15) ?
C14 Zr1 C9 . . 152.70(14) ?
C13 Zr1 C9 . . 123.27(14) ?
C8 Zr1 C9 . . 31.78(15) ?
C16 Zr1 C9 . . 130.47(16) ?
N1 Zr1 Si2 . . 39.37(9) ?
C11 Zr1 Si2 . . 139.18(10) ?
C10 Zr1 Si2 . . 118.39(11) ?
C12 Zr1 Si2 . . 115.37(12) ?
C17 Zr1 Si2 . . 124.71(12) ?
C15 Zr1 Si2 . . 91.48(10) ?
C14 Zr1 Si2 . . 118.22(11) ?
C13 Zr1 Si2 . . 143.92(10) ?
C8 Zr1 Si2 . . 86.42(10) ?
C16 Zr1 Si2 . . 95.20(11) ?
C9 Zr1 Si2 . . 89.07(10) ?
C5 P2 C7 . . 101.2(2) ?
C5 P2 C6 . . 99.3(2) ?
C7 P2 C6 . . 99.1(2) ?
C5 P2 Zr1 . . 117.82(16) ?
C7 P2 Zr1 . . 115.69(15) ?
C6 P2 Zr1 . . 120.24(15) ?
N1 Si1 C2 . . 113.5(2) ?
N1 Si1 C1 . . 113.1(2) ?
C2 Si1 C1 . . 106.4(2) ?
N1 Si1 H99 . . 105.(4) ?
C2 Si1 H99 . . 105.(4) ?
C1 Si1 H99 . . 114.(4) ?
N1 Si2 C3 . . 113.84(19) ?
N1 Si2 C4 . . 113.9(2) ?
C3 Si2 C4 . . 105.7(2) ?
N1 Si2 Zr1 . . 55.31(9) ?
C3 Si2 Zr1 . . 126.42(15) ?
C4 Si2 Zr1 . . 127.21(16) ?
Si1 C1 H1A . . 109.5 ?
Si1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Si1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Si1 C2 H2A . . 109.5 ?
Si1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Si1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Si2 C3 H3A . . 109.5 ?
Si2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Si2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Si2 C4 H4A . . 109.5 ?
Si2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
P2 C5 H5A . . 109.5 ?
P2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
P2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
P2 C6 H6A . . 109.5 ?
P2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
P2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
P2 C7 H7A . . 109.5 ?
P2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
P2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C12 . . 106.7(4) ?
C9 C8 Zr1 . . 74.9(2) ?
C12 C8 Zr1 . . 72.7(2) ?
C9 C8 H8 . . 126.2 ?
C12 C8 H8 . . 126.2 ?
Zr1 C8 H8 . . 126.2 ?
C10 C9 C8 . . 108.9(4) ?
C10 C9 Zr1 . . 72.4(2) ?
C8 C9 Zr1 . . 73.3(2) ?
C10 C9 H9 . . 125.4 ?
C8 C9 H9 . . 125.4 ?
Zr1 C9 H9 . . 125.4 ?
C9 C10 C11 . . 107.9(4) ?
C9 C10 Zr1 . . 75.9(2) ?
C11 C10 Zr1 . . 73.1(2) ?
C9 C10 H10 . . 125.6 ?
C11 C10 H10 . . 125.6 ?
Zr1 C10 H10 . . 125.6 ?
C12 C11 C10 . . 108.1(4) ?
C12 C11 Zr1 . . 74.7(2) ?
C10 C11 Zr1 . . 74.1(2) ?
C12 C11 H11 . . 125.5 ?
C10 C11 H11 . . 125.5 ?
Zr1 C11 H11 . . 125.5 ?
C11 C12 C8 . . 108.3(4) ?
C11 C12 Zr1 . . 73.5(2) ?
C8 C12 Zr1 . . 74.4(2) ?
C11 C12 H12 . . 125.5 ?
C8 C12 H12 . . 125.5 ?
Zr1 C12 H12 . . 125.5 ?
C14 C13 C17 . . 107.4(4) ?
C14 C13 Zr1 . . 74.1(2) ?
C17 C13 Zr1 . . 73.2(2) ?
C14 C13 H13 . . 125.9 ?
C17 C13 H13 . . 125.9 ?
Zr1 C13 H13 . . 125.9 ?
C13 C14 C15 . . 108.3(4) ?
C13 C14 Zr1 . . 74.3(2) ?
C15 C14 Zr1 . . 73.5(2) ?
C13 C14 H14 . . 125.5 ?
C15 C14 H14 . . 125.5 ?
Zr1 C14 H14 . . 125.5 ?
C14 C15 C16 . . 108.1(4) ?
C14 C15 Zr1 . . 74.6(2) ?
C16 C15 Zr1 . . 75.1(2) ?
C14 C15 H15 . . 125.4 ?
C16 C15 H15 . . 125.4 ?
Zr1 C15 H15 . . 125.4 ?
C17 C16 C15 . . 107.3(4) ?
C17 C16 Zr1 . . 73.0(2) ?
C15 C16 Zr1 . . 72.9(2) ?
C17 C16 H16 . . 126.1 ?
C15 C16 H16 . . 126.1 ?
Zr1 C16 H16 . . 126.1 ?
C16 C17 C13 . . 108.8(4) ?
C16 C17 Zr1 . . 75.4(2) ?
C13 C17 Zr1 . . 74.6(2) ?
C16 C17 H17 . . 125.1 ?
C13 C17 H17 . . 125.1 ?
Zr1 C17 H17 . . 125.1 ?
Si1 N1 Si2 . . 138.11(17) ?
Si1 N1 Zr1 . . 136.58(18) ?
Si2 N1 Zr1 . . 85.31(12) ?


_database_code_depnum_ccdc_archive 'CCDC 988791'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_audit_creation_method           'APEX2 v2012.4-3'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H35 B F15 N O2 Si2 Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         980.88
_chemical_melting_point          ?

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   17.6574(16)
_cell_length_b                   19.6319(18)
_cell_length_c                   22.653(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7852.6(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5016
_cell_measurement_theta_min      2.2612
_cell_measurement_theta_max      23.5481
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3952

_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame till resolution of 0.69 Å. 
Data were truncated to the resolution with  statistically 
reasonable R~σ~.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            53924
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_full        29.60
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             10942
_reflns_number_gt                6822
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1114
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_number_reflns         10942
_refine_ls_number_parameters     548
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+1.5401P] 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         0.419
_refine_diff_density_min         -0.456
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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       'APEX2 Suite (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'


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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.104754(15) 0.112322(13) 0.318559(11) 0.01972(7) Uani d . 1 . .
Si Si1 0.16496(4) 0.08520(4) 0.19426(3) 0.02197(17) Uani d . 1 . .
Si Si2 0.08732(4) 0.22811(4) 0.22914(3) 0.01913(16) Uani d . 1 . .
F F1 0.00424(10) 0.36488(9) 0.01009(7) 0.0368(4) Uani d . 1 . .
F F2 -0.10607(11) 0.44984(10) -0.01661(8) 0.0456(5) Uani d . 1 . .
F F3 -0.24056(10) 0.44586(10) 0.04142(9) 0.0442(5) Uani d . 1 . .
F F4 -0.25891(9) 0.35681(9) 0.13181(9) 0.0396(5) Uani d . 1 . .
F F5 -0.15080(9) 0.27064(9) 0.16091(7) 0.0339(4) Uani d . 1 . .
F F6 -0.00142(11) 0.22054(9) -0.01159(7) 0.0368(4) Uani d . 1 . .
F F7 -0.04325(11) 0.10175(10) -0.05843(7) 0.0438(5) Uani d . 1 . .
F F8 -0.09261(11) -0.00145(9) 0.01171(8) 0.0437(5) Uani d . 1 . .
F F9 -0.09782(10) 0.01715(9) 0.13070(8) 0.0385(4) Uani d . 1 . .
F F10 -0.05852(11) 0.13303(9) 0.17841(7) 0.0351(4) Uani d . 1 . .
F F11 0.12892(10) 0.17317(9) 0.05270(8) 0.0383(5) Uani d . 1 . .
F F12 0.26501(11) 0.21718(11) 0.02400(9) 0.0557(6) Uani d . 1 . .
F F13 0.30624(11) 0.34854(12) 0.04234(10) 0.0619(6) Uani d . 1 . .
F F14 0.20512(12) 0.43643(10) 0.09170(9) 0.0507(5) Uani d . 1 . .
F F15 0.06830(10) 0.39449(8) 0.12202(8) 0.0373(4) Uani d . 1 . .
B B1 0.00354(18) 0.25892(17) 0.11206(14) 0.0232(7) Uani d . 1 . .
C C1 0.02065(17) 0.27133(15) 0.33967(12) 0.0283(7) Uani d . 1 . .
H H1 0.032 0.2588 0.3815 0.034 Uiso calc R 1 . .
C C2 -0.06492(18) 0.27006(17) 0.33179(14) 0.0351(8) Uani d . 1 . .
H H2A -0.0777 0.2843 0.2916 0.053 Uiso calc R 1 . .
H H2B -0.0884 0.3013 0.3602 0.053 Uiso calc R 1 . .
H H2C -0.0837 0.2238 0.3386 0.053 Uiso calc R 1 . .
C C3 0.05311(19) 0.34187(16) 0.32848(14) 0.0358(8) Uani d . 1 . .
H H3A 0.1078 0.3413 0.3356 0.054 Uiso calc R 1 . .
H H3B 0.0291 0.3747 0.3551 0.054 Uiso calc R 1 . .
H H3C 0.0434 0.3551 0.2875 0.054 Uiso calc R 1 . .
C C4 0.17326(17) 0.28286(15) 0.22468(13) 0.0283(7) Uani d . 1 . .
H H4A 0.2059 0.2739 0.2588 0.042 Uiso calc R 1 . .
H H4B 0.1581 0.3309 0.2246 0.042 Uiso calc R 1 . .
H H4C 0.201 0.2726 0.1883 0.042 Uiso calc R 1 . .
C C5 0.00858(16) 0.26305(14) 0.18501(11) 0.0234(6) Uani d . 1 . .
H H5A -0.0381 0.2413 0.2002 0.028 Uiso calc R 1 . .
H H5B 0.005 0.3119 0.1954 0.028 Uiso calc R 1 . .
C C6 -0.06435(16) 0.31303(14) 0.08933(11) 0.0228(6) Uani d . 1 . .
C C7 -0.05978(17) 0.35978(15) 0.04326(12) 0.0269(6) Uani d . 1 . .
C C8 -0.11659(18) 0.40497(15) 0.02728(13) 0.0287(7) Uani d . 1 . .
C C9 -0.18417(17) 0.40372(15) 0.05694(14) 0.0294(7) Uani d . 1 . .
C C10 -0.19291(16) 0.35826(15) 0.10185(13) 0.0275(6) Uani d . 1 . .
C C11 -0.13460(17) 0.31455(14) 0.11677(12) 0.0254(6) Uani d . 1 . .
C C12 -0.02482(16) 0.18398(14) 0.08639(12) 0.0223(6) Uani d . 1 . .
C C13 -0.02486(17) 0.17109(15) 0.02621(12) 0.0267(6) Uani d . 1 . .
C C14 -0.04634(17) 0.11039(16) 0.00075(12) 0.0292(7) Uani d . 1 . .
C C15 -0.07158(17) 0.05806(15) 0.03539(13) 0.0288(7) Uani d . 1 . .
C C16 -0.07448(16) 0.06790(15) 0.09527(13) 0.0263(6) Uani d . 1 . .
C C17 -0.05214(16) 0.12960(15) 0.11877(12) 0.0244(6) Uani d . 1 . .
C C18 0.08815(16) 0.28171(14) 0.08741(11) 0.0232(6) Uani d . 1 . .
C C19 0.14311(17) 0.24005(15) 0.06299(12) 0.0281(7) Uani d . 1 . .
C C20 0.21531(18) 0.26079(18) 0.04782(14) 0.0355(8) Uani d . 1 . .
C C21 0.23640(18) 0.32717(19) 0.05703(14) 0.0373(8) Uani d . 1 . .
C C22 0.18513(19) 0.37151(16) 0.08157(14) 0.0345(7) Uani d . 1 . .
C C23 0.11449(17) 0.34818(15) 0.09644(12) 0.0274(7) Uani d . 1 . .
C C24 0.11780(18) 0.03465(16) 0.13586(13) 0.0326(7) Uani d . 1 . .
H H24A 0.0733 0.0117 0.1524 0.049 Uiso calc R 1 . .
H H24B 0.1532 0.0006 0.1205 0.049 Uiso calc R 1 . .
H H24C 0.1019 0.0649 0.1038 0.049 Uiso calc R 1 . .
C C25 0.25849(17) 0.11451(18) 0.16755(14) 0.0356(7) Uani d . 1 . .
H H25A 0.2514 0.1485 0.1363 0.053 Uiso calc R 1 . .
H H25B 0.2869 0.0756 0.1518 0.053 Uiso calc R 1 . .
H H25C 0.2867 0.1349 0.2003 0.053 Uiso calc R 1 . .
C C26 0.20889(17) -0.02695(14) 0.26891(14) 0.0283(7) Uani d . 1 . .
H H26 0.2045 -0.0365 0.3121 0.034 Uiso calc R 1 . .
C C27 0.29264(18) -0.02274(16) 0.25452(15) 0.0356(8) Uani d . 1 . .
H H27A 0.2995 -0.0231 0.2116 0.053 Uiso calc R 1 . .
H H27B 0.3189 -0.0619 0.2719 0.053 Uiso calc R 1 . .
H H27C 0.3136 0.0195 0.2708 0.053 Uiso calc R 1 . .
C C28 0.1693(2) -0.08448(16) 0.23660(15) 0.0396(8) Uani d . 1 . .
H H28A 0.1148 -0.0826 0.2448 0.059 Uiso calc R 1 . .
H H28B 0.1896 -0.1282 0.2501 0.059 Uiso calc R 1 . .
H H28C 0.1778 -0.0798 0.1941 0.059 Uiso calc R 1 . .
C C29 -0.02220(17) 0.09742(16) 0.36763(13) 0.0299(7) Uani d . 1 . .
H H29 -0.0476 0.1316 0.3937 0.036 Uiso calc R 1 . .
C C30 -0.03476(17) 0.08975(17) 0.30644(13) 0.0300(7) Uani d . 1 . .
H H30 -0.0704 0.1177 0.2822 0.036 Uiso calc R 1 . .
C C31 0.00153(18) 0.03057(16) 0.28766(14) 0.0338(8) Uani d . 1 . .
H H31 -0.0038 0.0089 0.2479 0.041 Uiso calc R 1 . .
C C32 0.03720(19) 0.00115(16) 0.33776(15) 0.0363(8) Uani d . 1 . .
H H32 0.0616 -0.0448 0.339 0.044 Uiso calc R 1 . .
C C33 0.01987(18) 0.04136(16) 0.38686(14) 0.0324(7) Uani d . 1 . .
H H33 0.0311 0.0296 0.4289 0.039 Uiso calc R 1 . .
C C34 0.22766(18) 0.08740(17) 0.37459(14) 0.0348(8) Uani d . 1 . .
H H34 0.2602 0.0462 0.3693 0.042 Uiso calc R 1 . .
C C35 0.23747(17) 0.15025(18) 0.34563(14) 0.0341(8) Uani d . 1 . .
H H35 0.2789 0.1615 0.3171 0.041 Uiso calc R 1 . .
C C36 0.18881(18) 0.19699(16) 0.37217(14) 0.0318(7) Uani d . 1 . .
H H36 0.1893 0.2473 0.3655 0.038 Uiso calc R 1 . .
C C37 0.14740(18) 0.16315(16) 0.41626(12) 0.0311(7) Uani d . 1 . .
H H37 0.1137 0.1854 0.4461 0.037 Uiso calc R 1 . .
C C38 0.17362(18) 0.09622(16) 0.41856(13) 0.0335(8) Uani d . 1 . .
H H38 0.1601 0.0619 0.4494 0.04 Uiso calc R 1 . .
N N1 0.11333(12) 0.14537(11) 0.22815(9) 0.0198(5) Uani d . 1 . .
O O2 0.05703(11) 0.22059(9) 0.30141(8) 0.0226(4) Uani d . 1 . .
O O1 0.17183(11) 0.03859(9) 0.25789(8) 0.0230(4) Uani d . 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
Zr1 N1 . 2.154(2) ?
Zr1 O2 . 2.3192(19) ?
Zr1 O1 . 2.3210(18) ?
Zr1 C30 . 2.518(3) ?
Zr1 C29 . 2.519(3) ?
Zr1 C32 . 2.525(3) ?
Zr1 C31 . 2.527(3) ?
Zr1 C35 . 2.534(3) ?
Zr1 C36 . 2.538(3) ?
Zr1 C37 . 2.542(3) ?
Zr1 C34 . 2.561(3) ?
Zr1 C33 . 2.565(3) ?
Si1 N1 . 1.678(2) ?
Si1 O1 . 1.712(2) ?
Si1 C25 . 1.851(3) ?
Si1 C24 . 1.852(3) ?
Si2 N1 . 1.688(2) ?
Si2 O2 . 1.7285(19) ?
Si2 C5 . 1.845(3) ?
Si2 C4 . 1.862(3) ?
F1 C7 . 1.361(3) ?
F2 C8 . 1.341(3) ?
F3 C9 . 1.341(3) ?
F4 C10 . 1.349(3) ?
F5 C11 . 1.351(3) ?
F6 C13 . 1.359(3) ?
F7 C14 . 1.352(3) ?
F8 C15 . 1.338(3) ?
F9 C16 . 1.344(3) ?
F10 C17 . 1.357(3) ?
F11 C19 . 1.357(3) ?
F12 C20 . 1.339(4) ?
F13 C21 . 1.345(4) ?
F14 C22 . 1.342(4) ?
F15 C23 . 1.352(3) ?
B1 C18 . 1.657(4) ?
B1 C5 . 1.657(4) ?
B1 C12 . 1.659(4) ?
B1 C6 . 1.682(4) ?
C1 O2 . 1.468(3) ?
C1 C2 . 1.522(4) ?
C1 C3 . 1.520(4) ?
C1 H1 . 1.0 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C11 . 1.388(4) ?
C6 C7 . 1.392(4) ?
C7 C8 . 1.387(4) ?
C8 C9 . 1.370(4) ?
C9 C10 . 1.362(4) ?
C10 C11 . 1.382(4) ?
C12 C17 . 1.382(4) ?
C12 C13 . 1.387(4) ?
C13 C14 . 1.377(4) ?
C14 C15 . 1.367(4) ?
C15 C16 . 1.371(4) ?
C16 C17 . 1.381(4) ?
C18 C19 . 1.385(4) ?
C18 C23 . 1.400(4) ?
C19 C20 . 1.382(4) ?
C20 C21 . 1.371(5) ?
C21 C22 . 1.373(5) ?
C22 C23 . 1.371(4) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 O1 . 1.465(3) ?
C26 C27 . 1.516(4) ?
C26 C28 . 1.517(4) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C33 . 1.398(4) ?
C29 C30 . 1.412(4) ?
C29 H29 . 1.0 ?
C30 C31 . 1.393(4) ?
C30 H30 . 1.0 ?
C31 C32 . 1.420(5) ?
C31 H31 . 1.0 ?
C32 C33 . 1.398(4) ?
C32 H32 . 1.0 ?
C33 H33 . 1.0 ?
C34 C38 . 1.390(4) ?
C34 C35 . 1.408(5) ?
C34 H34 . 1.0 ?
C35 C36 . 1.394(4) ?
C35 H35 . 1.0 ?
C36 C37 . 1.405(4) ?
C36 H36 . 1.0 ?
C37 C38 . 1.394(4) ?
C37 H37 . 1.0 ?
C38 H38 . 1.0 ?

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 Zr1 O2 . . 65.81(7) ?
N1 Zr1 O1 . . 65.72(7) ?
O2 Zr1 O1 . . 131.13(6) ?
N1 Zr1 C30 . . 91.04(9) ?
O2 Zr1 C30 . . 77.74(9) ?
O1 Zr1 C30 . . 108.96(9) ?
N1 Zr1 C29 . . 121.14(9) ?
O2 Zr1 C29 . . 81.78(8) ?
O1 Zr1 C29 . . 130.01(9) ?
C30 Zr1 C29 . . 32.55(9) ?
N1 Zr1 C32 . . 117.22(10) ?
O2 Zr1 C32 . . 130.49(9) ?
O1 Zr1 C32 . . 78.70(9) ?
C30 Zr1 C32 . . 53.45(11) ?
C29 Zr1 C32 . . 53.36(10) ?
N1 Zr1 C31 . . 88.78(9) ?
O2 Zr1 C31 . . 105.88(9) ?
O1 Zr1 C31 . . 78.93(9) ?
C30 Zr1 C31 . . 32.06(10) ?
C29 Zr1 C31 . . 53.61(10) ?
C32 Zr1 C31 . . 32.66(11) ?
N1 Zr1 C35 . . 94.39(9) ?
O2 Zr1 C35 . . 96.16(9) ?
O1 Zr1 C35 . . 81.64(9) ?
C30 Zr1 C35 . . 169.35(10) ?
C29 Zr1 C35 . . 138.61(10) ?
C32 Zr1 C35 . . 130.48(11) ?
C31 Zr1 C35 . . 156.99(11) ?
N1 Zr1 C36 . . 102.51(9) ?
O2 Zr1 C36 . . 72.08(8) ?
O1 Zr1 C36 . . 113.17(9) ?
C30 Zr1 C36 . . 137.70(11) ?
C29 Zr1 C36 . . 112.66(10) ?
C32 Zr1 C36 . . 139.46(11) ?
C31 Zr1 C36 . . 165.97(10) ?
C35 Zr1 C36 . . 31.89(10) ?
N1 Zr1 C37 . . 133.54(9) ?
O2 Zr1 C37 . . 83.90(9) ?
O1 Zr1 C37 . . 127.53(9) ?
C30 Zr1 C37 . . 116.99(10) ?
C29 Zr1 C37 . . 85.70(10) ?
C32 Zr1 C37 . . 109.23(11) ?
C31 Zr1 C37 . . 134.75(10) ?
C35 Zr1 C37 . . 53.13(10) ?
C36 Zr1 C37 . . 32.11(10) ?
N1 Zr1 C34 . . 117.98(10) ?
O2 Zr1 C34 . . 124.47(9) ?
O1 Zr1 C34 . . 75.05(9) ?
C30 Zr1 C34 . . 148.14(11) ?
C29 Zr1 C34 . . 120.87(10) ?
C32 Zr1 C34 . . 98.62(11) ?
C31 Zr1 C34 . . 128.83(11) ?
C35 Zr1 C34 . . 32.08(10) ?
C36 Zr1 C34 . . 52.59(10) ?
C37 Zr1 C34 . . 52.59(10) ?
N1 Zr1 C33 . . 141.10(9) ?
O2 Zr1 C33 . . 112.73(9) ?
O1 Zr1 C33 . . 108.46(9) ?
C30 Zr1 C33 . . 53.03(10) ?
C29 Zr1 C33 . . 31.89(10) ?
C32 Zr1 C33 . . 31.86(10) ?
C31 Zr1 C33 . . 53.19(10) ?
C35 Zr1 C33 . . 123.63(10) ?
C36 Zr1 C33 . . 114.13(10) ?
C37 Zr1 C33 . . 82.02(10) ?
C34 Zr1 C33 . . 95.30(11) ?
N1 Si1 O1 . . 91.69(10) ?
N1 Si1 C25 . . 114.55(14) ?
O1 Si1 C25 . . 112.23(13) ?
N1 Si1 C24 . . 117.38(13) ?
O1 Si1 C24 . . 110.30(12) ?
C25 Si1 C24 . . 109.54(15) ?
N1 Si1 Zr1 . . 42.86(8) ?
O1 Si1 Zr1 . . 48.85(6) ?
C25 Si1 Zr1 . . 123.88(11) ?
C24 Si1 Zr1 . . 126.52(11) ?
N1 Si2 O2 . . 90.84(10) ?
N1 Si2 C5 . . 123.75(12) ?
O2 Si2 C5 . . 108.17(11) ?
N1 Si2 C4 . . 109.44(13) ?
O2 Si2 C4 . . 110.66(12) ?
C5 Si2 C4 . . 111.72(13) ?
N1 Si2 Zr1 . . 42.84(7) ?
O2 Si2 Zr1 . . 48.76(6) ?
C5 Si2 Zr1 . . 135.29(10) ?
C4 Si2 Zr1 . . 112.50(10) ?
C18 B1 C5 . . 105.9(2) ?
C18 B1 C12 . . 113.2(2) ?
C5 B1 C12 . . 114.2(2) ?
C18 B1 C6 . . 111.6(2) ?
C5 B1 C6 . . 108.2(2) ?
C12 B1 C6 . . 103.7(2) ?
O2 C1 C2 . . 110.7(2) ?
O2 C1 C3 . . 110.8(2) ?
C2 C1 C3 . . 111.7(3) ?
O2 C1 H1 . . 107.8 ?
C2 C1 H1 . . 107.8 ?
C3 C1 H1 . . 107.8 ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Si2 C4 H4A . . 109.5 ?
Si2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
B1 C5 Si2 . . 124.3(2) ?
B1 C5 H5A . . 106.3 ?
Si2 C5 H5A . . 106.3 ?
B1 C5 H5B . . 106.3 ?
Si2 C5 H5B . . 106.3 ?
H5A C5 H5B . . 106.4 ?
C11 C6 C7 . . 111.9(3) ?
C11 C6 B1 . . 120.9(2) ?
C7 C6 B1 . . 127.2(3) ?
F1 C7 C8 . . 114.2(3) ?
F1 C7 C6 . . 120.7(3) ?
C8 C7 C6 . . 125.1(3) ?
F2 C8 C9 . . 119.7(3) ?
F2 C8 C7 . . 120.9(3) ?
C9 C8 C7 . . 119.4(3) ?
F3 C9 C10 . . 121.0(3) ?
F3 C9 C8 . . 120.5(3) ?
C10 C9 C8 . . 118.5(3) ?
F4 C10 C9 . . 119.2(3) ?
F4 C10 C11 . . 120.5(3) ?
C9 C10 C11 . . 120.3(3) ?
F5 C11 C10 . . 114.8(3) ?
F5 C11 C6 . . 120.5(3) ?
C10 C11 C6 . . 124.7(3) ?
C17 C12 C13 . . 112.4(3) ?
C17 C12 B1 . . 127.2(2) ?
C13 C12 B1 . . 120.4(3) ?
F6 C13 C14 . . 116.0(2) ?
F6 C13 C12 . . 119.3(3) ?
C14 C13 C12 . . 124.7(3) ?
F7 C14 C15 . . 119.2(3) ?
F7 C14 C13 . . 120.8(3) ?
C15 C14 C13 . . 120.0(3) ?
F8 C15 C14 . . 121.1(3) ?
F8 C15 C16 . . 120.6(3) ?
C14 C15 C16 . . 118.3(3) ?
F9 C16 C15 . . 119.8(3) ?
F9 C16 C17 . . 120.5(3) ?
C15 C16 C17 . . 119.6(3) ?
F10 C17 C16 . . 113.8(3) ?
F10 C17 C12 . . 121.3(3) ?
C16 C17 C12 . . 124.9(3) ?
C19 C18 C23 . . 112.1(3) ?
C19 C18 B1 . . 127.4(3) ?
C23 C18 B1 . . 120.1(2) ?
F11 C19 C20 . . 114.4(3) ?
F11 C19 C18 . . 120.7(3) ?
C20 C19 C18 . . 124.9(3) ?
F12 C20 C21 . . 119.4(3) ?
F12 C20 C19 . . 121.1(3) ?
C21 C20 C19 . . 119.5(3) ?
F13 C21 C20 . . 120.5(3) ?
F13 C21 C22 . . 120.5(3) ?
C20 C21 C22 . . 119.0(3) ?
F14 C22 C23 . . 121.0(3) ?
F14 C22 C21 . . 119.8(3) ?
C23 C22 C21 . . 119.2(3) ?
F15 C23 C22 . . 115.4(3) ?
F15 C23 C18 . . 119.3(3) ?
C22 C23 C18 . . 125.3(3) ?
Si1 C24 H24A . . 109.5 ?
Si1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
Si1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
Si1 C25 H25A . . 109.5 ?
Si1 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
Si1 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O1 C26 C27 . . 110.6(2) ?
O1 C26 C28 . . 111.5(2) ?
C27 C26 C28 . . 112.7(3) ?
O1 C26 H26 . . 107.3 ?
C27 C26 H26 . . 107.3 ?
C28 C26 H26 . . 107.3 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C33 C29 C30 . . 107.8(3) ?
C33 C29 Zr1 . . 75.87(17) ?
C30 C29 Zr1 . . 73.68(17) ?
C33 C29 H29 . . 125.6 ?
C30 C29 H29 . . 125.6 ?
Zr1 C29 H29 . . 125.6 ?
C31 C30 C29 . . 108.5(3) ?
C31 C30 Zr1 . . 74.34(17) ?
C29 C30 Zr1 . . 73.77(17) ?
C31 C30 H30 . . 125.4 ?
C29 C30 H30 . . 125.4 ?
Zr1 C30 H30 . . 125.4 ?
C30 C31 C32 . . 107.4(3) ?
C30 C31 Zr1 . . 73.60(17) ?
C32 C31 Zr1 . . 73.58(17) ?
C30 C31 H31 . . 125.9 ?
C32 C31 H31 . . 125.9 ?
Zr1 C31 H31 . . 125.9 ?
C33 C32 C31 . . 108.0(3) ?
C33 C32 Zr1 . . 75.66(18) ?
C31 C32 Zr1 . . 73.77(17) ?
C33 C32 H32 . . 125.5 ?
C31 C32 H32 . . 125.5 ?
Zr1 C32 H32 . . 125.5 ?
C29 C33 C32 . . 108.2(3) ?
C29 C33 Zr1 . . 72.23(17) ?
C32 C33 Zr1 . . 72.47(17) ?
C29 C33 H33 . . 125.7 ?
C32 C33 H33 . . 125.7 ?
Zr1 C33 H33 . . 125.7 ?
C38 C34 C35 . . 108.0(3) ?
C38 C34 Zr1 . . 75.50(18) ?
C35 C34 Zr1 . . 72.90(17) ?
C38 C34 H34 . . 125.6 ?
C35 C34 H34 . . 125.6 ?
Zr1 C34 H34 . . 125.6 ?
C36 C35 C34 . . 107.5(3) ?
C36 C35 Zr1 . . 74.20(17) ?
C34 C35 Zr1 . . 75.02(17) ?
C36 C35 H35 . . 125.7 ?
C34 C35 H35 . . 125.7 ?
Zr1 C35 H35 . . 125.7 ?
C35 C36 C37 . . 108.4(3) ?
C35 C36 Zr1 . . 73.91(17) ?
C37 C36 Zr1 . . 74.10(16) ?
C35 C36 H36 . . 125.4 ?
C37 C36 H36 . . 125.4 ?
Zr1 C36 H36 . . 125.4 ?
C38 C37 C36 . . 107.4(3) ?
C38 C37 Zr1 . . 76.17(17) ?
C36 C37 Zr1 . . 73.79(16) ?
C38 C37 H37 . . 125.7 ?
C36 C37 H37 . . 125.7 ?
Zr1 C37 H37 . . 125.7 ?
C34 C38 C37 . . 108.6(3) ?
C34 C38 Zr1 . . 73.20(17) ?
C37 C38 Zr1 . . 72.33(16) ?
C34 C38 H38 . . 125.6 ?
C37 C38 H38 . . 125.6 ?
Zr1 C38 H38 . . 125.6 ?
Si1 N1 Si2 . . 146.23(14) ?
Si1 N1 Zr1 . . 105.14(11) ?
Si2 N1 Zr1 . . 104.95(11) ?
C1 O2 Si2 . . 129.53(17) ?
C1 O2 Zr1 . . 132.99(16) ?
Si2 O2 Zr1 . . 97.15(8) ?
C26 O1 Si1 . . 130.15(17) ?
C26 O1 Zr1 . . 132.44(16) ?
Si1 O1 Zr1 . . 97.42(8) ?



_database_code_depnum_ccdc_archive 'CCDC 988792'
