# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1041216'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H40 B9 N Si2 Zr'
_chemical_formula_weight         503.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.927(3)
_cell_length_b                   9.976(2)
_cell_length_c                   17.407(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.138(4)
_cell_angle_gamma                90.00
_cell_volume                     2713.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    860
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.78

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776315
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17020
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         28.43
_reflns_number_total             6716
_reflns_number_gt                4228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+3.2821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6716
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.27723(2) 0.42017(4) 0.79536(2) 0.03683(13) Uani 1 1 d . . .
N1 N 0.3874(2) 0.5217(4) 0.87634(18) 0.0459(8) Uani 1 1 d . . .
Si1 Si 0.22088(9) 0.57348(13) 0.58026(6) 0.0514(3) Uani 1 1 d . . .
Si2 Si 0.05321(10) 0.46243(15) 0.84801(10) 0.0702(4) Uani 1 1 d . . .
C1 C 0.3921(3) 0.2385(4) 0.8290(2) 0.0424(9) Uani 1 1 d . . .
C2 C 0.3062(3) 0.1824(4) 0.8509(2) 0.0483(10) Uani 1 1 d . . .
H2 H 0.2938 0.1970 0.9103 0.058 Uiso 1 1 calc R . .
C11 C 0.4601(3) 0.2995(5) 0.8934(2) 0.0557(11) Uani 1 1 d . . .
H11A H 0.4457 0.2788 0.9437 0.067 Uiso 1 1 calc R . .
H11B H 0.5147 0.2575 0.8919 0.067 Uiso 1 1 calc R . .
C12 C 0.4699(3) 0.4484(5) 0.8873(3) 0.0529(11) Uani 1 1 d . . .
H12A H 0.5070 0.4807 0.9345 0.063 Uiso 1 1 calc R . .
H12B H 0.4975 0.4680 0.8436 0.063 Uiso 1 1 calc R . .
C13 C 0.4060(3) 0.6664(5) 0.8820(3) 0.0656(14) Uani 1 1 d . . .
H13A H 0.4568 0.6817 0.9208 0.098 Uiso 1 1 calc R . .
H13B H 0.3587 0.7128 0.8968 0.098 Uiso 1 1 calc R . .
H13C H 0.4145 0.6991 0.8322 0.098 Uiso 1 1 calc R . .
C14 C 0.3263(3) 0.4730(5) 0.9230(2) 0.0538(11) Uani 1 1 d . . .
H14A H 0.2945 0.5407 0.9454 0.065 Uiso 1 1 calc R . .
H14B H 0.3451 0.3989 0.9582 0.065 Uiso 1 1 calc R . .
C21 C 0.1904(3) 0.6271(4) 0.8069(2) 0.0429(9) Uani 1 1 d . . .
H21A H 0.1957 0.6832 0.8538 0.051 Uiso 1 1 calc R . .
C22 C 0.2325(3) 0.6497(4) 0.7448(2) 0.0405(9) Uani 1 1 d . . .
H22A H 0.2716 0.7244 0.7415 0.049 Uiso 1 1 calc R . .
C23 C 0.2010(3) 0.5596(4) 0.6831(2) 0.0385(9) Uani 1 1 d . . .
C24 C 0.1378(2) 0.4822(4) 0.7103(2) 0.0418(9) Uani 1 1 d . . .
H24A H 0.0991 0.4188 0.6781 0.050 Uiso 1 1 calc R . .
C25 C 0.1312(3) 0.5220(4) 0.7870(2) 0.0441(9) Uani 1 1 d . . .
C26 C 0.2166(7) 0.7538(6) 0.5565(3) 0.139(4) Uani 1 1 d . . .
H26A H 0.1625 0.7898 0.5629 0.208 Uiso 1 1 calc R . .
H26B H 0.2232 0.7659 0.5032 0.208 Uiso 1 1 calc R . .
H26C H 0.2620 0.7996 0.5909 0.208 Uiso 1 1 calc R . .
C27 C 0.3248(4) 0.5076(8) 0.5652(3) 0.098(2) Uani 1 1 d . . .
H27A H 0.3292 0.5189 0.5114 0.147 Uiso 1 1 calc R . .
H27B H 0.3288 0.4141 0.5784 0.147 Uiso 1 1 calc R . .
H27C H 0.3703 0.5555 0.5980 0.147 Uiso 1 1 calc R . .
C28 C 0.1333(4) 0.4884(8) 0.5138(3) 0.102(2) Uani 1 1 d . . .
H28A H 0.0794 0.5230 0.5218 0.153 Uiso 1 1 calc R . .
H28B H 0.1360 0.3939 0.5243 0.153 Uiso 1 1 calc R . .
H28C H 0.1388 0.5040 0.4606 0.153 Uiso 1 1 calc R . .
C29 C 0.0036(4) 0.6106(6) 0.8842(4) 0.092(2) Uani 1 1 d . . .
H29A H -0.0270 0.6609 0.8406 0.138 Uiso 1 1 calc R . .
H29B H 0.0473 0.6659 0.9143 0.138 Uiso 1 1 calc R . .
H29C H -0.0355 0.5821 0.9167 0.138 Uiso 1 1 calc R . .
C30 C 0.1103(5) 0.3673(8) 0.9340(4) 0.135(3) Uani 1 1 d . . .
H30A H 0.0700 0.3373 0.9648 0.202 Uiso 1 1 calc R . .
H30B H 0.1522 0.4241 0.9653 0.202 Uiso 1 1 calc R . .
H30C H 0.1383 0.2911 0.9165 0.202 Uiso 1 1 calc R . .
C31 C -0.0276(5) 0.3606(9) 0.7865(5) 0.148(4) Uani 1 1 d . . .
H31A H -0.0562 0.4132 0.7430 0.222 Uiso 1 1 calc R . .
H31B H -0.0685 0.3301 0.8165 0.222 Uiso 1 1 calc R . .
H31C H -0.0007 0.2847 0.7674 0.222 Uiso 1 1 calc R . .
B3 B 0.2255(3) 0.1821(5) 0.7751(3) 0.0518(12) Uani 1 1 d . . .
H3 H 0.1582 0.1938 0.7805 0.062 Uiso 1 1 calc R . .
B4 B 0.2671(3) 0.2396(5) 0.6942(3) 0.0428(10) Uani 1 1 d . . .
H4 H 0.2283 0.2863 0.6419 0.051 Uiso 1 1 calc R . .
B5 B 0.3739(3) 0.2808(5) 0.7344(2) 0.0395(10) Uani 1 1 d . . .
H5 H 0.4091 0.3614 0.7112 0.047 Uiso 1 1 calc R . .
B6 B 0.3857(4) 0.0681(5) 0.8446(3) 0.0556(13) Uani 1 1 d . . .
H6 H 0.4235 0.0121 0.8939 0.067 Uiso 1 1 calc R . .
B7 B 0.2769(4) 0.0315(6) 0.8075(4) 0.0618(15) Uani 1 1 d . . .
H7 H 0.2434 -0.0490 0.8326 0.074 Uiso 1 1 calc R . .
B8 B 0.2549(4) 0.0655(5) 0.7080(3) 0.0567(13) Uani 1 1 d . . .
H8 H 0.2076 0.0058 0.6677 0.068 Uiso 1 1 calc R . .
B9 B 0.3501(3) 0.1298(5) 0.6809(3) 0.0476(11) Uani 1 1 d . . .
H9 H 0.3655 0.1135 0.6227 0.057 Uiso 1 1 calc R . .
B10 B 0.4306(3) 0.1326(5) 0.7661(3) 0.0460(11) Uani 1 1 d . . .
H10 H 0.4986 0.1196 0.7638 0.055 Uiso 1 1 calc R . .
B11 B 0.3569(4) -0.0010(5) 0.7510(3) 0.0545(13) Uani 1 1 d . . .
H11 H 0.3768 -0.1030 0.7384 0.065 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 N1 2.267(3) . ?
Zr1 C14 2.271(4) . ?
Zr1 B5 2.462(4) . ?
Zr1 C24 2.497(4) . ?
Zr1 B4 2.502(4) . ?
Zr1 C22 2.507(4) . ?
Zr1 C23 2.512(4) . ?
Zr1 C21 2.514(4) . ?
Zr1 C25 2.517(4) . ?
Zr1 B3 2.517(5) . ?
Zr1 C1 2.561(4) . ?
Zr1 C2 2.569(4) . ?
N1 C14 1.466(5) . ?
N1 C13 1.473(6) . ?
N1 C12 1.483(6) . ?
Si1 C28 1.838(6) . ?
Si1 C26 1.844(6) . ?
Si1 C27 1.846(6) . ?
Si1 C23 1.883(4) . ?
Si2 C31 1.817(7) . ?
Si2 C29 1.844(6) . ?
Si2 C30 1.856(7) . ?
Si2 C25 1.879(4) . ?
C1 C11 1.526(6) . ?
C1 C2 1.591(6) . ?
C1 B5 1.671(6) . ?
C1 B10 1.717(6) . ?
C1 B6 1.728(6) . ?
C2 B3 1.655(7) . ?
C2 B7 1.708(7) . ?
C2 B6 1.722(7) . ?
C11 C12 1.499(6) . ?
C21 C22 1.396(5) . ?
C21 C25 1.409(6) . ?
C22 C23 1.415(5) . ?
C23 C24 1.421(5) . ?
C24 C25 1.416(5) . ?
B3 B7 1.751(8) . ?
B3 B4 1.764(7) . ?
B3 B8 1.775(7) . ?
B4 B5 1.758(7) . ?
B4 B9 1.765(6) . ?
B4 B8 1.769(7) . ?
B5 B10 1.764(6) . ?
B5 B9 1.772(6) . ?
B6 B11 1.748(8) . ?
B6 B7 1.766(8) . ?
B6 B10 1.781(7) . ?
B7 B8 1.734(8) . ?
B7 B11 1.783(8) . ?
B8 B11 1.780(8) . ?
B8 B9 1.790(8) . ?
B9 B10 1.763(7) . ?
B9 B11 1.775(7) . ?
B10 B11 1.762(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zr1 C14 37.70(14) . . ?
N1 Zr1 B5 92.68(14) . . ?
C14 Zr1 B5 115.30(16) . . ?
N1 Zr1 C24 138.68(14) . . ?
C14 Zr1 C24 128.40(15) . . ?
B5 Zr1 C24 116.30(14) . . ?
N1 Zr1 B4 134.12(14) . . ?
C14 Zr1 B4 144.99(17) . . ?
B5 Zr1 B4 41.47(15) . . ?
C24 Zr1 B4 80.35(14) . . ?
N1 Zr1 C22 86.76(13) . . ?
C14 Zr1 C22 98.76(15) . . ?
B5 Zr1 C22 121.55(14) . . ?
C24 Zr1 C22 53.53(13) . . ?
B4 Zr1 C22 115.79(14) . . ?
N1 Zr1 C23 115.85(13) . . ?
C14 Zr1 C23 130.98(15) . . ?
B5 Zr1 C23 103.05(13) . . ?
C24 Zr1 C23 32.96(12) . . ?
B4 Zr1 C23 84.00(14) . . ?
C22 Zr1 C23 32.76(12) . . ?
N1 Zr1 C21 87.43(13) . . ?
C14 Zr1 C21 79.75(15) . . ?
B5 Zr1 C21 153.81(14) . . ?
C24 Zr1 C21 53.41(13) . . ?
B4 Zr1 C21 133.28(14) . . ?
C22 Zr1 C21 32.28(12) . . ?
C23 Zr1 C21 54.31(12) . . ?
N1 Zr1 C25 116.85(14) . . ?
C14 Zr1 C25 95.88(15) . . ?
B5 Zr1 C25 148.32(14) . . ?
C24 Zr1 C25 32.80(12) . . ?
B4 Zr1 C25 108.46(15) . . ?
C22 Zr1 C25 54.15(13) . . ?
C23 Zr1 C25 55.19(12) . . ?
C21 Zr1 C25 32.52(13) . . ?
N1 Zr1 B3 134.62(16) . . ?
C14 Zr1 B3 113.46(18) . . ?
B5 Zr1 B3 67.78(16) . . ?
C24 Zr1 B3 85.46(16) . . ?
B4 Zr1 B3 41.16(16) . . ?
C22 Zr1 B3 138.56(16) . . ?
C23 Zr1 B3 108.51(16) . . ?
C21 Zr1 B3 128.02(16) . . ?
C25 Zr1 B3 95.66(16) . . ?
N1 Zr1 C1 74.97(13) . . ?
C14 Zr1 C1 81.07(15) . . ?
B5 Zr1 C1 38.79(13) . . ?
C24 Zr1 C1 145.61(13) . . ?
B4 Zr1 C1 66.28(14) . . ?
C22 Zr1 C1 150.28(13) . . ?
C23 Zr1 C1 141.84(12) . . ?
C21 Zr1 C1 160.43(13) . . ?
C25 Zr1 C1 155.54(13) . . ?
B3 Zr1 C1 64.20(15) . . ?
N1 Zr1 C2 96.74(14) . . ?
C14 Zr1 C2 80.99(16) . . ?
B5 Zr1 C2 63.84(14) . . ?
C24 Zr1 C2 121.76(14) . . ?
B4 Zr1 C2 65.34(14) . . ?
C22 Zr1 C2 173.56(13) . . ?
C23 Zr1 C2 145.96(13) . . ?
C21 Zr1 C2 142.16(13) . . ?
C25 Zr1 C2 119.42(13) . . ?
B3 Zr1 C2 37.97(16) . . ?
C1 Zr1 C2 36.13(13) . . ?
C14 N1 C13 115.7(4) . . ?
C14 N1 C12 115.6(4) . . ?
C13 N1 C12 108.3(4) . . ?
C14 N1 Zr1 71.3(2) . . ?
C13 N1 Zr1 126.9(3) . . ?
C12 N1 Zr1 114.8(2) . . ?
C28 Si1 C26 108.6(4) . . ?
C28 Si1 C27 109.8(3) . . ?
C26 Si1 C27 108.1(4) . . ?
C28 Si1 C23 108.6(2) . . ?
C26 Si1 C23 106.2(2) . . ?
C27 Si1 C23 115.4(2) . . ?
C31 Si2 C29 110.4(3) . . ?
C31 Si2 C30 111.8(4) . . ?
C29 Si2 C30 108.0(3) . . ?
C31 Si2 C25 108.3(3) . . ?
C29 Si2 C25 108.3(2) . . ?
C30 Si2 C25 110.1(3) . . ?
C11 C1 C2 119.1(3) . . ?
C11 C1 B5 125.9(3) . . ?
C2 C1 B5 109.3(3) . . ?
C11 C1 B10 115.0(4) . . ?
C2 C1 B10 111.4(3) . . ?
B5 C1 B10 62.7(3) . . ?
C11 C1 B6 109.4(4) . . ?
C2 C1 B6 62.4(3) . . ?
B5 C1 B6 113.5(3) . . ?
B10 C1 B6 62.2(3) . . ?
C11 C1 Zr1 105.1(3) . . ?
C2 C1 Zr1 72.2(2) . . ?
B5 C1 Zr1 67.4(2) . . ?
B10 C1 Zr1 128.0(3) . . ?
B6 C1 Zr1 132.1(3) . . ?
C1 C2 B3 112.4(3) . . ?
C1 C2 B7 112.3(3) . . ?
B3 C2 B7 62.7(3) . . ?
C1 C2 B6 62.7(3) . . ?
B3 C2 B6 114.5(3) . . ?
B7 C2 B6 62.0(3) . . ?
C1 C2 Zr1 71.7(2) . . ?
B3 C2 Zr1 69.3(2) . . ?
B7 C2 Zr1 129.3(3) . . ?
B6 C2 Zr1 131.9(3) . . ?
C12 C11 C1 114.3(4) . . ?
N1 C12 C11 113.3(4) . . ?
N1 C14 Zr1 71.0(2) . . ?
C22 C21 C25 109.2(3) . . ?
C22 C21 Zr1 73.6(2) . . ?
C25 C21 Zr1 73.9(2) . . ?
C21 C22 C23 109.4(4) . . ?
C21 C22 Zr1 74.1(2) . . ?
C23 C22 Zr1 73.8(2) . . ?
C22 C23 C24 105.2(3) . . ?
C22 C23 Si1 125.1(3) . . ?
C24 C23 Si1 128.1(3) . . ?
C22 C23 Zr1 73.4(2) . . ?
C24 C23 Zr1 73.0(2) . . ?
Si1 C23 Zr1 129.47(19) . . ?
C25 C24 C23 110.4(4) . . ?
C25 C24 Zr1 74.4(2) . . ?
C23 C24 Zr1 74.1(2) . . ?
C21 C25 C24 105.8(3) . . ?
C21 C25 Si2 125.5(3) . . ?
C24 C25 Si2 128.5(3) . . ?
C21 C25 Zr1 73.6(2) . . ?
C24 C25 Zr1 72.8(2) . . ?
Si2 C25 Zr1 122.9(2) . . ?
C2 B3 B7 60.1(3) . . ?
C2 B3 B4 106.3(3) . . ?
B7 B3 B4 108.2(4) . . ?
C2 B3 B8 105.2(4) . . ?
B7 B3 B8 58.9(3) . . ?
B4 B3 B8 60.0(3) . . ?
C2 B3 Zr1 72.7(2) . . ?
B7 B3 Zr1 130.1(3) . . ?
B4 B3 Zr1 69.0(2) . . ?
B8 B3 Zr1 126.1(3) . . ?
B5 B4 B3 104.0(3) . . ?
B5 B4 B9 60.4(3) . . ?
B3 B4 B9 108.0(3) . . ?
B5 B4 B8 107.4(3) . . ?
B3 B4 B8 60.3(3) . . ?
B9 B4 B8 60.9(3) . . ?
B5 B4 Zr1 68.0(2) . . ?
B3 B4 Zr1 69.9(2) . . ?
B9 B4 Zr1 126.2(3) . . ?
B8 B4 Zr1 127.2(3) . . ?
C1 B5 B4 107.7(3) . . ?
C1 B5 B10 59.9(2) . . ?
B4 B5 B10 109.0(3) . . ?
C1 B5 B9 106.4(3) . . ?
B4 B5 B9 60.0(3) . . ?
B10 B5 B9 59.8(3) . . ?
C1 B5 Zr1 73.8(2) . . ?
B4 B5 Zr1 70.5(2) . . ?
B10 B5 Zr1 131.5(3) . . ?
B9 B5 Zr1 128.1(3) . . ?
C2 B6 C1 54.9(2) . . ?
C2 B6 B11 104.9(4) . . ?
C1 B6 B11 104.7(4) . . ?
C2 B6 B7 58.6(3) . . ?
C1 B6 B7 103.3(4) . . ?
B11 B6 B7 61.0(3) . . ?
C2 B6 B10 102.6(3) . . ?
C1 B6 B10 58.6(3) . . ?
B11 B6 B10 59.9(3) . . ?
B7 B6 B10 107.7(4) . . ?
C2 B7 B8 104.7(4) . . ?
C2 B7 B3 57.2(3) . . ?
B8 B7 B3 61.2(3) . . ?
C2 B7 B6 59.4(3) . . ?
B8 B7 B6 108.6(4) . . ?
B3 B7 B6 107.8(4) . . ?
C2 B7 B11 103.9(4) . . ?
B8 B7 B11 60.8(3) . . ?
B3 B7 B11 108.5(4) . . ?
B6 B7 B11 59.0(3) . . ?
B7 B8 B4 108.7(4) . . ?
B7 B8 B3 59.9(3) . . ?
B4 B8 B3 59.7(3) . . ?
B7 B8 B11 61.0(3) . . ?
B4 B8 B11 107.9(4) . . ?
B3 B8 B11 107.6(4) . . ?
B7 B8 B9 108.4(4) . . ?
B4 B8 B9 59.4(3) . . ?
B3 B8 B9 106.4(3) . . ?
B11 B8 B9 59.6(3) . . ?
B10 B9 B4 108.7(3) . . ?
B10 B9 B5 59.9(3) . . ?
B4 B9 B5 59.6(3) . . ?
B10 B9 B11 59.7(3) . . ?
B4 B9 B11 108.3(3) . . ?
B5 B9 B11 106.6(3) . . ?
B10 B9 B8 107.4(4) . . ?
B4 B9 B8 59.7(3) . . ?
B5 B9 B8 105.9(3) . . ?
B11 B9 B8 59.9(3) . . ?
C1 B10 B11 104.6(3) . . ?
C1 B10 B9 104.8(3) . . ?
B11 B10 B9 60.5(3) . . ?
C1 B10 B5 57.4(2) . . ?
B11 B10 B5 107.6(4) . . ?
B9 B10 B5 60.3(3) . . ?
C1 B10 B6 59.2(3) . . ?
B11 B10 B6 59.1(3) . . ?
B9 B10 B6 107.8(4) . . ?
B5 B10 B6 106.7(3) . . ?
B6 B11 B10 61.0(3) . . ?
B6 B11 B9 108.7(4) . . ?
B10 B11 B9 59.8(3) . . ?
B6 B11 B8 107.4(4) . . ?
B10 B11 B8 107.9(4) . . ?
B9 B11 B8 60.5(3) . . ?
B6 B11 B7 60.0(3) . . ?
B10 B11 B7 107.8(4) . . ?
B9 B11 B7 106.8(4) . . ?
B8 B11 B7 58.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        28.43
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.088
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1041217'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H50 B9 N Si2 Zr'
_chemical_formula_weight         585.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.577(3)
_cell_length_b                   9.9739(13)
_cell_length_c                   16.926(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.290(3)
_cell_angle_gamma                90.00
_cell_volume                     3261.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    973
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.77

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.840352
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21537
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         28.04
_reflns_number_total             7858
_reflns_number_gt                6348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+1.2530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7858
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.263331(9) 0.539681(18) 0.408046(11) 0.03385(7) Uani 1 1 d . . .
N1 N 0.32543(9) 0.54848(17) 0.29911(10) 0.0414(4) Uani 1 1 d . . .
Si1 Si 0.10735(4) 0.32160(10) 0.27488(6) 0.0780(3) Uani 1 1 d . . .
Si2 Si 0.11519(4) 0.72732(10) 0.51314(6) 0.0780(3) Uani 1 1 d . . .
C1 C 0.37058(10) 0.37868(19) 0.44348(12) 0.0377(4) Uani 1 1 d . . .
C2 C 0.37643(10) 0.5002(2) 0.50403(12) 0.0370(4) Uani 1 1 d . . .
H2 H 0.4041 0.5906 0.4896 0.044 Uiso 1 1 calc R . .
C11 C 0.40775(12) 0.3826(2) 0.37062(13) 0.0466(5) Uani 1 1 d . . .
H11A H 0.4566 0.3653 0.3880 0.056 Uiso 1 1 calc R . .
H11B H 0.3897 0.3116 0.3340 0.056 Uiso 1 1 calc R . .
C12 C 0.39965(11) 0.5145(2) 0.32692(13) 0.0455(5) Uani 1 1 d . . .
H12A H 0.4209 0.5848 0.3622 0.055 Uiso 1 1 calc R . .
H12B H 0.4236 0.5103 0.2811 0.055 Uiso 1 1 calc R . .
C13 C 0.29950(14) 0.4611(3) 0.22951(14) 0.0592(6) Uani 1 1 d . . .
H13A H 0.3282 0.4722 0.1890 0.089 Uiso 1 1 calc R . .
H13B H 0.2527 0.4855 0.2081 0.089 Uiso 1 1 calc R . .
H13C H 0.3008 0.3691 0.2465 0.089 Uiso 1 1 calc R . .
C14 C 0.32373(12) 0.6915(2) 0.27290(13) 0.0504(5) Uani 1 1 d . . .
H14A H 0.2801 0.7093 0.2384 0.060 Uiso 1 1 calc R . .
H14B H 0.3607 0.7070 0.2421 0.060 Uiso 1 1 calc R . .
C15 C 0.33187(12) 0.7865(2) 0.34293(13) 0.0459(5) Uani 1 1 d . . .
C16 C 0.35859(15) 0.9241(3) 0.32290(17) 0.0620(7) Uani 1 1 d . . .
H16A H 0.3372 0.9484 0.2691 0.074 Uiso 1 1 calc R . .
H16B H 0.3444 0.9897 0.3593 0.074 Uiso 1 1 calc R . .
C17 C 0.43635(16) 0.9311(3) 0.3282(2) 0.0810(9) Uani 1 1 d . . .
H17A H 0.4495 1.0200 0.3148 0.122 Uiso 1 1 calc R . .
H17B H 0.4509 0.8681 0.2913 0.122 Uiso 1 1 calc R . .
H17C H 0.4580 0.9096 0.3816 0.122 Uiso 1 1 calc R . .
C18 C 0.31366(11) 0.7479(2) 0.41237(13) 0.0424(5) Uani 1 1 d . . .
C19 C 0.31896(13) 0.8452(2) 0.48248(14) 0.0533(6) Uani 1 1 d . . .
H19A H 0.3086 0.9347 0.4614 0.064 Uiso 1 1 calc R . .
H19B H 0.2837 0.8219 0.5144 0.064 Uiso 1 1 calc R . .
C20 C 0.38839(15) 0.8487(3) 0.53694(15) 0.0639(7) Uani 1 1 d . . .
H20A H 0.3868 0.9125 0.5791 0.096 Uiso 1 1 calc R . .
H20B H 0.4237 0.8745 0.5066 0.096 Uiso 1 1 calc R . .
H20C H 0.3987 0.7615 0.5597 0.096 Uiso 1 1 calc R . .
C21 C 0.16530(12) 0.7002(3) 0.35653(16) 0.0589(6) Uani 1 1 d . . .
H21A H 0.1707 0.7965 0.3477 0.071 Uiso 1 1 calc R . .
C22 C 0.16374(12) 0.6009(3) 0.29778(14) 0.0556(6) Uani 1 1 d . . .
H22A H 0.1681 0.6173 0.2417 0.067 Uiso 1 1 calc R . .
C23 C 0.14416(12) 0.4763(3) 0.32880(14) 0.0514(6) Uani 1 1 d . . .
C24 C 0.13347(11) 0.5061(3) 0.40778(14) 0.0486(5) Uani 1 1 d . . .
H24A H 0.1143 0.4425 0.4425 0.058 Uiso 1 1 calc R . .
C25 C 0.14668(11) 0.6419(3) 0.42686(15) 0.0534(6) Uani 1 1 d . . .
C26 C 0.1424(2) 0.2804(5) 0.1849(3) 0.148(2) Uani 1 1 d . . .
H26A H 0.1207 0.2003 0.1614 0.222 Uiso 1 1 calc R . .
H26B H 0.1914 0.2662 0.1983 0.222 Uiso 1 1 calc R . .
H26C H 0.1336 0.3529 0.1473 0.222 Uiso 1 1 calc R . .
C27 C 0.01381(16) 0.3497(6) 0.2512(3) 0.1352(19) Uani 1 1 d . . .
H27A H -0.0079 0.2731 0.2233 0.203 Uiso 1 1 calc R . .
H27B H 0.0049 0.4278 0.2179 0.203 Uiso 1 1 calc R . .
H27C H -0.0046 0.3630 0.2998 0.203 Uiso 1 1 calc R . .
C28 C 0.1187(3) 0.1767(5) 0.3453(4) 0.175(3) Uani 1 1 d . . .
H28A H 0.0999 0.0974 0.3179 0.263 Uiso 1 1 calc R . .
H28B H 0.0949 0.1945 0.3896 0.263 Uiso 1 1 calc R . .
H28C H 0.1671 0.1636 0.3647 0.263 Uiso 1 1 calc R . .
C29 C 0.1376(3) 0.9061(5) 0.5182(5) 0.207(4) Uani 1 1 d . . .
H29A H 0.1208 0.9464 0.5628 0.311 Uiso 1 1 calc R . .
H29B H 0.1168 0.9495 0.4696 0.311 Uiso 1 1 calc R . .
H29C H 0.1870 0.9159 0.5247 0.311 Uiso 1 1 calc R . .
C30 C 0.01974(17) 0.7149(6) 0.4920(2) 0.135(2) Uani 1 1 d . . .
H30A H 0.0005 0.7572 0.5344 0.203 Uiso 1 1 calc R . .
H30B H 0.0064 0.6222 0.4885 0.203 Uiso 1 1 calc R . .
H30C H 0.0028 0.7589 0.4423 0.203 Uiso 1 1 calc R . .
C31 C 0.1461(2) 0.6445(6) 0.6098(2) 0.145(2) Uani 1 1 d . . .
H31A H 0.1287 0.6917 0.6519 0.217 Uiso 1 1 calc R . .
H31B H 0.1958 0.6453 0.6200 0.217 Uiso 1 1 calc R . .
H31C H 0.1299 0.5535 0.6079 0.217 Uiso 1 1 calc R . .
B3 B 0.30881(13) 0.5097(2) 0.55168(14) 0.0391(5) Uani 1 1 d . . .
H3 H 0.2890 0.6039 0.5731 0.047 Uiso 1 1 calc R . .
B4 B 0.25563(12) 0.3716(2) 0.51947(14) 0.0406(5) Uani 1 1 d . . .
H4 H 0.1997 0.3648 0.5203 0.049 Uiso 1 1 calc R . .
B5 B 0.29699(13) 0.2966(2) 0.44568(15) 0.0422(5) Uani 1 1 d . . .
H5 H 0.2690 0.2435 0.3933 0.051 Uiso 1 1 calc R . .
B6 B 0.42942(13) 0.3658(3) 0.53133(16) 0.0459(6) Uani 1 1 d . . .
H6 H 0.4861 0.3646 0.5354 0.055 Uiso 1 1 calc R . .
B7 B 0.38967(13) 0.4502(3) 0.60237(15) 0.0460(6) Uani 1 1 d . . .
H7 H 0.4201 0.5048 0.6526 0.055 Uiso 1 1 calc R . .
B8 B 0.31251(13) 0.3631(3) 0.61182(15) 0.0465(6) Uani 1 1 d . . .
H8 H 0.2928 0.3596 0.6691 0.056 Uiso 1 1 calc R . .
B9 B 0.30505(13) 0.2250(3) 0.54318(16) 0.0476(6) Uani 1 1 d . . .
H9 H 0.2805 0.1294 0.5549 0.057 Uiso 1 1 calc R . .
B10 B 0.37764(13) 0.2291(3) 0.49329(17) 0.0480(6) Uani 1 1 d . . .
H10 H 0.4002 0.1374 0.4721 0.058 Uiso 1 1 calc R . .
B11 B 0.38779(14) 0.2723(3) 0.59704(17) 0.0518(6) Uani 1 1 d . . .
H11 H 0.4164 0.2087 0.6443 0.062 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C18 2.295(2) . ?
Zr1 N1 2.3684(17) . ?
Zr1 B3 2.468(2) . ?
Zr1 C21 2.543(2) . ?
Zr1 C22 2.546(2) . ?
Zr1 B4 2.546(2) . ?
Zr1 C2 2.556(2) . ?
Zr1 C24 2.564(2) . ?
Zr1 B5 2.566(2) . ?
Zr1 C25 2.567(2) . ?
Zr1 C23 2.575(2) . ?
Zr1 C1 2.634(2) . ?
N1 C13 1.487(3) . ?
N1 C12 1.492(3) . ?
N1 C14 1.492(3) . ?
Si1 C26 1.816(4) . ?
Si1 C27 1.832(3) . ?
Si1 C28 1.864(5) . ?
Si1 C23 1.876(3) . ?
Si2 C29 1.835(5) . ?
Si2 C31 1.846(4) . ?
Si2 C30 1.849(4) . ?
Si2 C25 1.879(3) . ?
C1 C11 1.530(3) . ?
C1 C2 1.579(3) . ?
C1 B5 1.663(3) . ?
C1 B10 1.708(3) . ?
C1 B6 1.732(3) . ?
C2 B3 1.660(3) . ?
C2 B6 1.712(3) . ?
C2 B7 1.717(3) . ?
C11 C12 1.505(3) . ?
C14 C15 1.506(3) . ?
C15 C18 1.339(3) . ?
C15 C16 1.526(3) . ?
C16 C17 1.512(4) . ?
C18 C19 1.524(3) . ?
C19 C20 1.515(4) . ?
C21 C22 1.401(4) . ?
C21 C25 1.424(4) . ?
C22 C23 1.425(4) . ?
C23 C24 1.418(3) . ?
C24 C25 1.407(4) . ?
B3 B4 1.760(3) . ?
B3 B8 1.776(3) . ?
B3 B7 1.776(4) . ?
B4 B5 1.761(4) . ?
B4 B9 1.763(3) . ?
B4 B8 1.769(3) . ?
B5 B9 1.781(4) . ?
B5 B10 1.785(4) . ?
B6 B7 1.750(4) . ?
B6 B11 1.750(4) . ?
B6 B10 1.758(4) . ?
B7 B8 1.772(4) . ?
B7 B11 1.777(4) . ?
B8 B11 1.782(4) . ?
B8 B9 1.793(4) . ?
B9 B10 1.767(4) . ?
B9 B11 1.789(4) . ?
B10 B11 1.788(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Zr1 N1 73.71(7) . . ?
C18 Zr1 B3 89.62(8) . . ?
N1 Zr1 B3 128.49(7) . . ?
C18 Zr1 C21 74.78(8) . . ?
N1 Zr1 C21 99.41(8) . . ?
B3 Zr1 C21 123.11(9) . . ?
C18 Zr1 C22 94.62(8) . . ?
N1 Zr1 C22 81.32(7) . . ?
B3 Zr1 C22 149.63(8) . . ?
C21 Zr1 C22 31.95(9) . . ?
C18 Zr1 B4 130.46(8) . . ?
N1 Zr1 B4 134.45(7) . . ?
B3 Zr1 B4 41.05(8) . . ?
C21 Zr1 B4 122.48(8) . . ?
C22 Zr1 B4 124.81(8) . . ?
C18 Zr1 C2 78.22(7) . . ?
N1 Zr1 C2 89.98(6) . . ?
B3 Zr1 C2 38.54(7) . . ?
C21 Zr1 C2 147.48(8) . . ?
C22 Zr1 C2 170.05(7) . . ?
B4 Zr1 C2 64.95(7) . . ?
C18 Zr1 C24 122.61(8) . . ?
N1 Zr1 C24 129.57(7) . . ?
B3 Zr1 C24 100.71(8) . . ?
C21 Zr1 C24 52.30(8) . . ?
C22 Zr1 C24 52.28(8) . . ?
B4 Zr1 C24 74.81(8) . . ?
C2 Zr1 C24 137.55(7) . . ?
C18 Zr1 B5 139.08(8) . . ?
N1 Zr1 B5 94.86(7) . . ?
B3 Zr1 B5 66.66(8) . . ?
C21 Zr1 B5 146.04(8) . . ?
C22 Zr1 B5 122.96(9) . . ?
B4 Zr1 B5 40.30(8) . . ?
C2 Zr1 B5 62.31(7) . . ?
C24 Zr1 B5 95.27(8) . . ?
C18 Zr1 C25 91.30(8) . . ?
N1 Zr1 C25 131.34(7) . . ?
B3 Zr1 C25 96.47(8) . . ?
C21 Zr1 C25 32.36(8) . . ?
C22 Zr1 C25 53.45(8) . . ?
B4 Zr1 C25 90.54(8) . . ?
C2 Zr1 C25 132.76(7) . . ?
C24 Zr1 C25 31.82(8) . . ?
B5 Zr1 C25 122.85(8) . . ?
C18 Zr1 C23 125.94(8) . . ?
N1 Zr1 C23 98.01(7) . . ?
B3 Zr1 C23 129.47(8) . . ?
C21 Zr1 C23 53.55(8) . . ?
C22 Zr1 C23 32.31(8) . . ?
B4 Zr1 C23 93.85(8) . . ?
C2 Zr1 C23 155.79(7) . . ?
C24 Zr1 C23 32.02(8) . . ?
B5 Zr1 C23 94.14(8) . . ?
C25 Zr1 C23 54.04(8) . . ?
C18 Zr1 C1 102.83(7) . . ?
N1 Zr1 C1 73.11(6) . . ?
B3 Zr1 C1 63.54(7) . . ?
C21 Zr1 C1 172.51(8) . . ?
C22 Zr1 C1 143.21(8) . . ?
B4 Zr1 C1 64.55(7) . . ?
C2 Zr1 C1 35.38(6) . . ?
C24 Zr1 C1 132.41(7) . . ?
B5 Zr1 C1 37.27(7) . . ?
C25 Zr1 C1 154.97(7) . . ?
C23 Zr1 C1 126.21(7) . . ?
C13 N1 C12 107.89(17) . . ?
C13 N1 C14 109.66(18) . . ?
C12 N1 C14 106.55(17) . . ?
C13 N1 Zr1 116.26(14) . . ?
C12 N1 Zr1 110.00(12) . . ?
C14 N1 Zr1 106.09(13) . . ?
C26 Si1 C27 110.5(2) . . ?
C26 Si1 C28 109.8(3) . . ?
C27 Si1 C28 105.7(3) . . ?
C26 Si1 C23 115.25(16) . . ?
C27 Si1 C23 105.82(17) . . ?
C28 Si1 C23 109.26(17) . . ?
C29 Si2 C31 110.6(3) . . ?
C29 Si2 C30 107.5(3) . . ?
C31 Si2 C30 108.5(2) . . ?
C29 Si2 C25 111.8(2) . . ?
C31 Si2 C25 112.61(15) . . ?
C30 Si2 C25 105.53(15) . . ?
C11 C1 C2 120.63(17) . . ?
C11 C1 B5 123.84(18) . . ?
C2 C1 B5 109.62(16) . . ?
C11 C1 B10 114.12(17) . . ?
C2 C1 B10 111.01(17) . . ?
B5 C1 B10 63.90(14) . . ?
C11 C1 B6 110.90(17) . . ?
C2 C1 B6 62.06(14) . . ?
B5 C1 B6 113.75(17) . . ?
B10 C1 B6 61.45(14) . . ?
C11 C1 Zr1 105.45(13) . . ?
C2 C1 Zr1 69.61(10) . . ?
B5 C1 Zr1 69.13(11) . . ?
B10 C1 Zr1 130.00(13) . . ?
B6 C1 Zr1 129.47(13) . . ?
C1 C2 B3 112.29(16) . . ?
C1 C2 B6 63.37(14) . . ?
B3 C2 B6 114.18(17) . . ?
C1 C2 B7 112.97(17) . . ?
B3 C2 B7 63.45(14) . . ?
B6 C2 B7 61.37(14) . . ?
C1 C2 Zr1 75.01(10) . . ?
B3 C2 Zr1 67.86(11) . . ?
B6 C2 Zr1 135.81(13) . . ?
B7 C2 Zr1 129.84(14) . . ?
C12 C11 C1 113.08(17) . . ?
N1 C12 C11 111.94(18) . . ?
N1 C14 C15 111.92(17) . . ?
C18 C15 C14 120.0(2) . . ?
C18 C15 C16 127.1(2) . . ?
C14 C15 C16 112.8(2) . . ?
C17 C16 C15 114.0(2) . . ?
C15 C18 C19 120.4(2) . . ?
C15 C18 Zr1 113.97(16) . . ?
C19 C18 Zr1 125.19(15) . . ?
C20 C19 C18 115.5(2) . . ?
C22 C21 C25 109.0(2) . . ?
C22 C21 Zr1 74.14(13) . . ?
C25 C21 Zr1 74.75(13) . . ?
C21 C22 C23 109.4(2) . . ?
C21 C22 Zr1 73.91(13) . . ?
C23 C22 Zr1 74.97(13) . . ?
C24 C23 C22 104.7(2) . . ?
C24 C23 Si1 121.83(19) . . ?
C22 C23 Si1 129.99(19) . . ?
C24 C23 Zr1 73.54(12) . . ?
C22 C23 Zr1 72.72(13) . . ?
Si1 C23 Zr1 134.40(12) . . ?
C25 C24 C23 111.6(2) . . ?
C25 C24 Zr1 74.23(13) . . ?
C23 C24 Zr1 74.44(13) . . ?
C24 C25 C21 105.3(2) . . ?
C24 C25 Si2 122.95(19) . . ?
C21 C25 Si2 128.7(2) . . ?
C24 C25 Zr1 73.95(13) . . ?
C21 C25 Zr1 72.89(13) . . ?
Si2 C25 Zr1 133.36(12) . . ?
C2 B3 B4 106.43(17) . . ?
C2 B3 B8 105.62(18) . . ?
B4 B3 B8 60.03(13) . . ?
C2 B3 B7 59.82(14) . . ?
B4 B3 B7 108.94(17) . . ?
B8 B3 B7 59.83(14) . . ?
C2 B3 Zr1 73.60(11) . . ?
B4 B3 Zr1 71.84(11) . . ?
B8 B3 Zr1 129.71(15) . . ?
B7 B3 Zr1 131.90(15) . . ?
B3 B4 B5 103.63(16) . . ?
B3 B4 B9 107.65(17) . . ?
B5 B4 B9 60.72(15) . . ?
B3 B4 B8 60.46(14) . . ?
B5 B4 B8 108.09(18) . . ?
B9 B4 B8 61.01(15) . . ?
B3 B4 Zr1 67.11(10) . . ?
B5 B4 Zr1 70.46(11) . . ?
B9 B4 Zr1 128.22(15) . . ?
B8 B4 Zr1 125.58(14) . . ?
C1 B5 B4 107.80(17) . . ?
C1 B5 B9 105.70(17) . . ?
B4 B5 B9 59.70(14) . . ?
C1 B5 B10 59.29(13) . . ?
B4 B5 B10 108.34(18) . . ?
B9 B5 B10 59.40(15) . . ?
C1 B5 Zr1 73.60(11) . . ?
B4 B5 Zr1 69.24(11) . . ?
B9 B5 Zr1 126.11(15) . . ?
B10 B5 Zr1 129.90(14) . . ?
C2 B6 C1 54.57(12) . . ?
C2 B6 B7 59.44(14) . . ?
C1 B6 B7 104.25(17) . . ?
C2 B6 B11 105.35(18) . . ?
C1 B6 B11 105.76(17) . . ?
B7 B6 B11 61.02(16) . . ?
C2 B6 B10 102.70(16) . . ?
C1 B6 B10 58.60(13) . . ?
B7 B6 B10 109.32(18) . . ?
B11 B6 B10 61.27(16) . . ?
C2 B7 B6 59.19(14) . . ?
C2 B7 B8 103.43(16) . . ?
B6 B7 B8 107.84(18) . . ?
C2 B7 B3 56.72(13) . . ?
B6 B7 B3 106.82(17) . . ?
B8 B7 B3 60.08(14) . . ?
C2 B7 B11 104.00(18) . . ?
B6 B7 B11 59.50(16) . . ?
B8 B7 B11 60.27(15) . . ?
B3 B7 B11 107.43(18) . . ?
B4 B8 B7 108.73(17) . . ?
B4 B8 B3 59.52(13) . . ?
B7 B8 B3 60.09(14) . . ?
B4 B8 B11 108.49(19) . . ?
B7 B8 B11 60.01(15) . . ?
B3 B8 B11 107.23(18) . . ?
B4 B8 B9 59.34(14) . . ?
B7 B8 B9 107.43(18) . . ?
B3 B8 B9 105.64(17) . . ?
B11 B8 B9 60.06(15) . . ?
B4 B9 B10 109.04(17) . . ?
B4 B9 B5 59.58(14) . . ?
B10 B9 B5 60.39(15) . . ?
B4 B9 B11 108.41(18) . . ?
B10 B9 B11 60.37(15) . . ?
B5 B9 B11 107.70(17) . . ?
B4 B9 B8 59.65(14) . . ?
B10 B9 B8 107.72(18) . . ?
B5 B9 B8 106.15(17) . . ?
B11 B9 B8 59.66(15) . . ?
C1 B10 B6 59.95(13) . . ?
C1 B10 B9 104.40(17) . . ?
B6 B10 B9 107.67(19) . . ?
C1 B10 B5 56.81(13) . . ?
B6 B10 B5 106.78(17) . . ?
B9 B10 B5 60.21(14) . . ?
C1 B10 B11 105.16(18) . . ?
B6 B10 B11 59.15(15) . . ?
B9 B10 B11 60.43(16) . . ?
B5 B10 B11 107.61(19) . . ?
B6 B11 B7 59.48(15) . . ?
B6 B11 B8 107.39(18) . . ?
B7 B11 B8 59.72(15) . . ?
B6 B11 B10 59.58(15) . . ?
B7 B11 B10 106.78(18) . . ?
B8 B11 B10 107.29(18) . . ?
B6 B11 B9 107.03(18) . . ?
B7 B11 B9 107.39(18) . . ?
B8 B11 B9 60.28(15) . . ?
B10 B11 B9 59.21(15) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.052
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c
_database_code_depnum_ccdc_archive 'CCDC 1041218'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H56 B9 N Si2 Zr'
_chemical_formula_weight         771.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.1753(19)
_cell_length_b                   11.110(2)
_cell_length_c                   22.337(4)
_cell_angle_alpha                91.666(3)
_cell_angle_beta                 91.912(3)
_cell_angle_gamma                114.031(3)
_cell_volume                     2302.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4660
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.19

_exptl_crystal_description       yellow
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_T_max  0.8863
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11595
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7965
_reflns_number_gt                6115
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7965
_refine_ls_number_parameters     496
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2200
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.62008(4) 0.66812(4) 0.709230(19) 0.0337(2) Uani 1 1 d . . .
Si1 Si 0.71336(19) 0.43535(17) 0.58009(8) 0.0548(4) Uani 1 1 d . . .
Si2 Si 0.3331(3) 0.33584(18) 0.77496(11) 0.0782(7) Uani 1 1 d . . .
N1 N 0.8533(4) 0.8207(4) 0.68913(18) 0.0398(10) Uani 1 1 d . . .
B3 B 0.5000(6) 0.7374(6) 0.6206(3) 0.0425(13) Uani 1 1 d . . .
B4 B 0.3713(6) 0.6297(6) 0.6647(3) 0.0451(14) Uani 1 1 d . . .
H4 H 0.3203 0.5227 0.6545 0.054 Uiso 1 1 calc R . .
B5 B 0.4132(6) 0.7084(6) 0.7366(3) 0.0396(12) Uani 1 1 d . . .
H5 H 0.3942 0.6541 0.7781 0.048 Uiso 1 1 calc R . .
B6 B 0.4979(8) 0.9592(7) 0.6871(3) 0.0536(16) Uani 1 1 d . . .
H6 H 0.5399 1.0670 0.6945 0.064 Uiso 1 1 calc R . .
B7 B 0.4657(8) 0.8830(7) 0.6145(3) 0.0534(16) Uani 1 1 d . . .
H7 H 0.4861 0.9406 0.5740 0.064 Uiso 1 1 calc R . .
B8 B 0.3204(7) 0.7288(8) 0.6172(3) 0.0541(16) Uani 1 1 d . . .
H8 H 0.2451 0.6863 0.5781 0.065 Uiso 1 1 calc R . .
B9 B 0.2641(7) 0.7091(7) 0.6923(3) 0.0544(16) Uani 1 1 d . . .
H9 H 0.1513 0.6526 0.7030 0.065 Uiso 1 1 calc R . .
B10 B 0.3762(7) 0.8522(7) 0.7354(3) 0.0479(15) Uani 1 1 d . . .
H10 H 0.3383 0.8885 0.7747 0.058 Uiso 1 1 calc R . .
B11 B 0.3218(8) 0.8669(8) 0.6614(3) 0.0599(18) Uani 1 1 d . . .
H11 H 0.2469 0.9134 0.6517 0.072 Uiso 1 1 calc R . .
C1 C 0.5964(5) 0.8714(5) 0.6619(2) 0.0395(11) Uani 1 1 d . . .
C2 C 0.5466(5) 0.8556(5) 0.7285(2) 0.0409(11) Uani 1 1 d . . .
C11 C 0.7475(6) 0.9665(6) 0.6480(3) 0.0499(13) Uani 1 1 d . . .
H11A H 0.7654 0.9495 0.6069 0.060 Uiso 1 1 calc R . .
H11B H 0.7540 1.0560 0.6515 0.060 Uiso 1 1 calc R . .
C12 C 0.8611(6) 0.9552(5) 0.6887(3) 0.0499(13) Uani 1 1 d . . .
H12A H 0.9551 1.0139 0.6760 0.060 Uiso 1 1 calc R . .
H12B H 0.8510 0.9835 0.7291 0.060 Uiso 1 1 calc R . .
C13 C 0.9083(6) 0.7929(6) 0.6316(2) 0.0498(13) Uani 1 1 d . . .
H13A H 1.0033 0.8591 0.6267 0.075 Uiso 1 1 calc R . .
H13B H 0.8453 0.7937 0.5988 0.075 Uiso 1 1 calc R . .
H13C H 0.9115 0.7077 0.6323 0.075 Uiso 1 1 calc R . .
C14 C 0.9530(5) 0.8205(7) 0.7398(2) 0.0513(14) Uani 1 1 d . . .
H14A H 1.0413 0.9001 0.7399 0.062 Uiso 1 1 calc R . .
H14B H 0.9776 0.7454 0.7343 0.062 Uiso 1 1 calc R . .
C15 C 0.8842(5) 0.8137(6) 0.7986(2) 0.0501(14) Uani 1 1 d . . .
C16 C 0.7403(5) 0.7531(6) 0.8016(2) 0.0422(12) Uani 1 1 d . . .
C21 C 0.7367(7) 0.5043(6) 0.7101(3) 0.0522(14) Uani 1 1 d . . .
H21A H 0.8406 0.5281 0.7148 0.063 Uiso 1 1 calc R . .
C22 C 0.6425(8) 0.4766(6) 0.7573(3) 0.0591(16) Uani 1 1 d . . .
H22A H 0.6696 0.4744 0.7997 0.071 Uiso 1 1 calc R . .
C23 C 0.4994(7) 0.4303(5) 0.7326(3) 0.0547(15) Uani 1 1 d . . .
C24 C 0.5116(6) 0.4302(5) 0.6702(3) 0.0480(13) Uani 1 1 d . . .
H24A H 0.4295 0.3929 0.6410 0.058 Uiso 1 1 calc R . .
C25 C 0.6571(6) 0.4753(5) 0.6551(2) 0.0444(12) Uani 1 1 d . . .
C26 C 0.3148(14) 0.1660(10) 0.7701(6) 0.142(5) Uani 1 1 d . . .
H26A H 0.2318 0.1112 0.7908 0.212 Uiso 1 1 calc R . .
H26B H 0.3994 0.1611 0.7882 0.212 Uiso 1 1 calc R . .
H26C H 0.3037 0.1359 0.7287 0.212 Uiso 1 1 calc R . .
C27 C 0.1657(10) 0.3300(12) 0.7387(5) 0.126(4) Uani 1 1 d . . .
H27A H 0.0859 0.2810 0.7624 0.190 Uiso 1 1 calc R . .
H27B H 0.1517 0.2878 0.6995 0.190 Uiso 1 1 calc R . .
H27C H 0.1722 0.4182 0.7353 0.190 Uiso 1 1 calc R . .
C28 C 0.3487(10) 0.4080(11) 0.8518(4) 0.115(4) Uani 1 1 d . . .
H28A H 0.2633 0.3582 0.8723 0.173 Uiso 1 1 calc R . .
H28B H 0.3598 0.4978 0.8499 0.173 Uiso 1 1 calc R . .
H28C H 0.4310 0.4054 0.8730 0.173 Uiso 1 1 calc R . .
C29 C 0.8990(10) 0.4410(12) 0.5880(5) 0.120(4) Uani 1 1 d . . .
H29A H 0.9267 0.4199 0.5497 0.179 Uiso 1 1 calc R . .
H29B H 0.9005 0.3780 0.6162 0.179 Uiso 1 1 calc R . .
H29C H 0.9651 0.5278 0.6019 0.179 Uiso 1 1 calc R . .
C30 C 0.7096(11) 0.5421(8) 0.5185(3) 0.093(3) Uani 1 1 d . . .
H30A H 0.7398 0.5135 0.4825 0.139 Uiso 1 1 calc R . .
H30B H 0.7737 0.6318 0.5291 0.139 Uiso 1 1 calc R . .
H30C H 0.6135 0.5362 0.5118 0.139 Uiso 1 1 calc R . .
C31 C 0.5803(11) 0.2661(8) 0.5590(4) 0.102(3) Uani 1 1 d . . .
H31A H 0.6025 0.2384 0.5209 0.152 Uiso 1 1 calc R . .
H31B H 0.4855 0.2649 0.5561 0.152 Uiso 1 1 calc R . .
H31C H 0.5840 0.2071 0.5889 0.152 Uiso 1 1 calc R . .
C41 C 0.9904(6) 0.8774(9) 0.8493(3) 0.079(2) Uani 1 1 d . . .
C42 C 1.1043(8) 0.8473(13) 0.8589(4) 0.120(4) Uani 1 1 d . . .
H42A H 1.1146 0.7834 0.8341 0.144 Uiso 1 1 calc R . .
C43 C 1.2078(11) 0.910(2) 0.9053(6) 0.179(8) Uani 1 1 d . . .
H43A H 1.2864 0.8882 0.9109 0.214 Uiso 1 1 calc R . .
C44 C 1.1937(16) 0.9980(18) 0.9404(5) 0.167(8) Uani 1 1 d . . .
H44A H 1.2604 1.0360 0.9724 0.201 Uiso 1 1 calc R . .
C45 C 1.0795(13) 1.0382(16) 0.9314(4) 0.161(7) Uani 1 1 d . . .
H45A H 1.0721 1.1041 0.9559 0.194 Uiso 1 1 calc R . .
C46 C 0.9815(9) 0.9773(12) 0.8859(4) 0.112(4) Uani 1 1 d . . .
H46A H 0.9061 1.0027 0.8789 0.135 Uiso 1 1 calc R . .
C47 C 0.6764(6) 0.7317(6) 0.8622(2) 0.0496(14) Uani 1 1 d . . .
C48 C 0.7185(7) 0.6548(7) 0.9020(3) 0.0665(18) Uani 1 1 d . . .
H48A H 0.7825 0.6190 0.8905 0.080 Uiso 1 1 calc R . .
C49 C 0.6618(9) 0.6340(10) 0.9589(3) 0.092(3) Uani 1 1 d . . .
H49A H 0.6886 0.5840 0.9854 0.111 Uiso 1 1 calc R . .
C50 C 0.5652(9) 0.6875(10) 0.9765(3) 0.090(3) Uani 1 1 d . . .
H50A H 0.5277 0.6731 1.0143 0.108 Uiso 1 1 calc R . .
C51 C 0.5278(8) 0.7595(9) 0.9382(3) 0.080(2) Uani 1 1 d . . .
H51A H 0.4638 0.7950 0.9501 0.096 Uiso 1 1 calc R . .
C52 C 0.5813(7) 0.7834(7) 0.8810(3) 0.0589(16) Uani 1 1 d . . .
H52A H 0.5529 0.8342 0.8556 0.071 Uiso 1 1 calc R . .
C71 C 0.8892(16) 0.9009(14) 0.4573(4) 0.133(6) Uani 0.50 1 d PDU . .
H71A H 0.8103 0.9266 0.4520 0.200 Uiso 0.50 1 d PR . .
H71B H 0.9283 0.8969 0.4192 0.200 Uiso 0.50 1 d PR . .
H71C H 0.8555 0.8158 0.4743 0.200 Uiso 0.50 1 d PR . .
C72 C 1.0000 1.0000 0.5000 0.171(5) Uani 1 2 d SGDU . .
C73 C 0.9770(15) 1.1065(8) 0.5238(6) 0.147(6) Uani 0.50 1 d PGDU . .
H73A H 0.8914 1.1157 0.5127 0.176 Uiso 0.50 1 d PR . .
C74 C 1.079(2) 1.1986(9) 0.5634(6) 0.175(6) Uani 0.50 1 d PGDU . .
H74A H 1.0627 1.2714 0.5796 0.210 Uiso 0.50 1 d PR . .
C75 C 1.2054(19) 1.1845(17) 0.5793(5) 0.184(6) Uani 0.50 1 d PGDU . .
H75A H 1.2764 1.2493 0.6071 0.221 Uiso 0.50 1 d PR . .
C76 C 1.2291(9) 1.078(2) 0.5557(7) 0.179(6) Uani 0.50 1 d PGDU . .
H76A H 1.3185 1.0705 0.5676 0.215 Uiso 0.50 1 d PR . .
C77 C 1.1266(8) 0.9862(14) 0.5161(6) 0.158(6) Uani 0.50 1 d PGDU . .
H77A H 1.1469 0.9139 0.5005 0.190 Uiso 0.50 1 d PR . .
C81 C 1.061(2) 0.502(2) 0.8982(15) 0.208(10) Uani 0.50 1 d PDU . .
H81A H 1.1054 0.5343 0.9374 0.312 Uiso 0.50 1 d PR . .
H81B H 1.1279 0.4845 0.8738 0.312 Uiso 0.50 1 d PR . .
H81C H 1.0353 0.5672 0.8801 0.312 Uiso 0.50 1 d PR . .
C82 C 0.9235(18) 0.3762(16) 0.8866(10) 0.180(6) Uani 0.50 1 d PGDU . .
C83 C 0.853(2) 0.300(2) 0.9334(8) 0.187(6) Uani 0.50 1 d PGDU . .
H83A H 0.8907 0.3255 0.9740 0.224 Uiso 0.50 1 d PR . .
C84 C 0.728(2) 0.186(2) 0.9215(10) 0.190(6) Uani 0.50 1 d PGDU . .
H84A H 0.6795 0.1333 0.9538 0.229 Uiso 0.50 1 d PR . .
C85 C 0.6736(19) 0.1489(18) 0.8628(12) 0.185(6) Uani 0.50 1 d PGDU . .
H85A H 0.5874 0.0704 0.8545 0.222 Uiso 0.50 1 d PR . .
C86 C 0.744(2) 0.225(2) 0.8160(9) 0.173(6) Uani 0.50 1 d PGDU . .
H86A H 0.7063 0.1996 0.7754 0.208 Uiso 0.50 1 d PR . .
C87 C 0.869(2) 0.339(2) 0.8279(8) 0.183(5) Uani 0.50 1 d PGDU . .
H87A H 0.9175 0.3918 0.7956 0.219 Uiso 0.50 1 d PRU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C16 2.329(5) . ?
Zr1 N1 2.355(4) . ?
Zr1 B5 2.417(6) . ?
Zr1 C23 2.499(6) . ?
Zr1 C22 2.499(5) . ?
Zr1 C2 2.514(5) . ?
Zr1 C24 2.528(5) . ?
Zr1 C21 2.546(5) . ?
Zr1 B4 2.551(6) . ?
Zr1 B3 2.589(6) . ?
Zr1 C25 2.595(5) . ?
Zr1 C1 2.615(5) . ?
Si1 C31 1.850(8) . ?
Si1 C30 1.852(8) . ?
Si1 C29 1.866(9) . ?
Si1 C25 1.886(5) . ?
Si2 C26 1.819(11) . ?
Si2 C27 1.837(11) . ?
Si2 C28 1.847(9) . ?
Si2 C23 1.891(6) . ?
N1 C12 1.464(7) . ?
N1 C13 1.492(6) . ?
N1 C14 1.495(7) . ?
B3 C1 1.643(8) . ?
B3 B4 1.732(9) . ?
B3 B8 1.790(8) . ?
B3 B7 1.796(9) . ?
B4 B5 1.758(8) . ?
B4 B8 1.761(9) . ?
B4 B9 1.772(9) . ?
B4 H4 1.1000 . ?
B5 C2 1.666(8) . ?
B5 B10 1.784(9) . ?
B5 B9 1.786(9) . ?
B5 H5 1.1000 . ?
B6 C2 1.710(8) . ?
B6 B11 1.730(11) . ?
B6 B10 1.755(9) . ?
B6 C1 1.755(8) . ?
B6 B7 1.763(10) . ?
B6 H6 1.1000 . ?
B7 C1 1.720(8) . ?
B7 B8 1.753(11) . ?
B7 B11 1.781(10) . ?
B7 H7 1.1000 . ?
B8 B9 1.780(10) . ?
B8 B11 1.795(11) . ?
B8 H8 1.1000 . ?
B9 B10 1.766(10) . ?
B9 B11 1.776(11) . ?
B9 H9 1.1000 . ?
B10 C2 1.730(8) . ?
B10 B11 1.760(10) . ?
B10 H10 1.1000 . ?
B11 H11 1.1000 . ?
C1 C11 1.518(7) . ?
C1 C2 1.581(7) . ?
C11 C12 1.493(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.498(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.345(7) . ?
C15 C41 1.484(8) . ?
C16 C47 1.504(7) . ?
C21 C25 1.403(8) . ?
C21 C22 1.405(8) . ?
C21 H21A 0.9800 . ?
C22 C23 1.417(10) . ?
C22 H22A 0.9800 . ?
C23 C24 1.405(8) . ?
C24 C25 1.412(7) . ?
C24 H24A 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C41 C42 1.344(12) . ?
C41 C46 1.393(13) . ?
C42 C43 1.399(14) . ?
C42 H42A 0.9300 . ?
C43 C44 1.29(2) . ?
C43 H43A 0.9300 . ?
C44 C45 1.42(2) . ?
C44 H44A 0.9300 . ?
C45 C46 1.352(12) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C52 1.382(9) . ?
C47 C48 1.422(9) . ?
C48 C49 1.399(10) . ?
C48 H48A 0.9300 . ?
C49 C50 1.401(13) . ?
C49 H49A 0.9300 . ?
C50 C51 1.335(11) . ?
C50 H50A 0.9300 . ?
C51 C52 1.395(9) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C71 C75 1.287(8) 2_776 ?
C71 C76 1.34(3) 2_776 ?
C71 C74 1.34(3) 2_776 ?
C71 C77 1.44(3) 2_776 ?
C71 C73 1.45(3) 2_776 ?
C71 C72 1.499(8) . ?
C71 H71A 0.9599 . ?
C71 H71B 0.9599 . ?
C71 H71C 0.9602 . ?
C72 C73 1.3910 . ?
C72 C77 1.3952 . ?
C72 C73 1.3911 2_776 ?
C72 C77 1.3952 2_776 ?
C72 C71 1.499(8) 2_776 ?
C73 C74 1.3900 . ?
C73 C77 1.40(3) 2_776 ?
C73 C71 1.447(18) 2_776 ?
C73 H73A 0.9430 . ?
C74 C71 1.345(19) 2_776 ?
C74 C75 1.3900 . ?
C74 H74A 0.9552 . ?
C75 C71 1.287(8) 2_776 ?
C75 C76 1.3900 . ?
C75 H75A 0.9723 . ?
C76 C71 1.338(19) 2_776 ?
C76 C77 1.3900 . ?
C76 H76A 0.9773 . ?
C77 C73 1.40(3) 2_776 ?
C77 C71 1.441(18) 2_776 ?
C77 H77A 0.9654 . ?
C81 C82 1.531(9) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9602 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9600 . ?
C84 C85 1.3900 . ?
C84 H84A 0.9600 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9600 . ?
C86 C87 1.3900 . ?
C86 H86A 0.9599 . ?
C87 H87A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Zr1 N1 73.20(16) . . ?
C16 Zr1 B5 92.32(19) . . ?
N1 Zr1 B5 129.16(18) . . ?
C16 Zr1 C23 99.1(2) . . ?
N1 Zr1 C23 137.62(19) . . ?
B5 Zr1 C23 92.1(2) . . ?
C16 Zr1 C22 75.1(2) . . ?
N1 Zr1 C22 107.9(2) . . ?
B5 Zr1 C22 114.9(2) . . ?
C23 Zr1 C22 32.9(2) . . ?
C16 Zr1 C2 79.30(18) . . ?
N1 Zr1 C2 89.74(16) . . ?
B5 Zr1 C2 39.42(18) . . ?
C23 Zr1 C2 130.62(18) . . ?
C22 Zr1 C2 142.65(18) . . ?
C16 Zr1 C24 127.81(19) . . ?
N1 Zr1 C24 124.03(16) . . ?
B5 Zr1 C24 103.61(19) . . ?
C23 Zr1 C24 32.45(18) . . ?
C22 Zr1 C24 53.0(2) . . ?
C2 Zr1 C24 139.66(18) . . ?
C16 Zr1 C21 87.58(19) . . ?
N1 Zr1 C21 83.74(18) . . ?
B5 Zr1 C21 145.5(2) . . ?
C23 Zr1 C21 54.0(2) . . ?
C22 Zr1 C21 32.33(19) . . ?
C2 Zr1 C21 166.58(19) . . ?
C24 Zr1 C21 52.3(2) . . ?
C16 Zr1 B4 133.60(19) . . ?
N1 Zr1 B4 132.27(18) . . ?
B5 Zr1 B4 41.3(2) . . ?
C23 Zr1 B4 83.6(2) . . ?
C22 Zr1 B4 116.5(2) . . ?
C2 Zr1 B4 65.38(19) . . ?
C24 Zr1 B4 75.0(2) . . ?
C21 Zr1 B4 127.2(2) . . ?
C16 Zr1 B3 139.7(2) . . ?
N1 Zr1 B3 93.37(17) . . ?
B5 Zr1 B3 66.6(2) . . ?
C23 Zr1 B3 114.9(2) . . ?
C22 Zr1 B3 144.4(2) . . ?
C2 Zr1 B3 62.42(18) . . ?
C24 Zr1 B3 91.5(2) . . ?
C21 Zr1 B3 129.52(19) . . ?
B4 Zr1 B3 39.4(2) . . ?
C16 Zr1 C25 119.22(18) . . ?
N1 Zr1 C25 92.37(16) . . ?
B5 Zr1 C25 135.00(19) . . ?
C23 Zr1 C25 54.29(18) . . ?
C22 Zr1 C25 53.49(19) . . ?
C2 Zr1 C25 161.14(18) . . ?
C24 Zr1 C25 31.98(17) . . ?
C21 Zr1 C25 31.66(18) . . ?
B4 Zr1 C25 99.98(19) . . ?
B3 Zr1 C25 98.73(19) . . ?
C16 Zr1 C1 103.54(18) . . ?
N1 Zr1 C1 72.25(16) . . ?
B5 Zr1 C1 64.18(18) . . ?
C23 Zr1 C1 147.5(2) . . ?
C22 Zr1 C1 178.40(17) . . ?
C2 Zr1 C1 35.83(16) . . ?
C24 Zr1 C1 128.26(18) . . ?
C21 Zr1 C1 148.88(17) . . ?
B4 Zr1 C1 63.87(19) . . ?
B3 Zr1 C1 36.79(18) . . ?
C25 Zr1 C1 128.11(16) . . ?
C31 Si1 C30 107.4(4) . . ?
C31 Si1 C29 110.8(5) . . ?
C30 Si1 C29 108.0(5) . . ?
C31 Si1 C25 104.6(3) . . ?
C30 Si1 C25 116.1(3) . . ?
C29 Si1 C25 109.8(4) . . ?
C26 Si2 C27 104.6(6) . . ?
C26 Si2 C28 115.4(6) . . ?
C27 Si2 C28 107.6(5) . . ?
C26 Si2 C23 104.5(4) . . ?
C27 Si2 C23 113.7(4) . . ?
C28 Si2 C23 111.1(4) . . ?
C12 N1 C13 108.0(4) . . ?
C12 N1 C14 106.0(4) . . ?
C13 N1 C14 109.0(4) . . ?
C12 N1 Zr1 111.2(3) . . ?
C13 N1 Zr1 114.6(3) . . ?
C14 N1 Zr1 107.7(3) . . ?
C1 B3 B4 108.1(4) . . ?
C1 B3 B8 105.7(5) . . ?
B4 B3 B8 60.0(4) . . ?
C1 B3 B7 59.8(4) . . ?
B4 B3 B7 108.0(5) . . ?
B8 B3 B7 58.5(4) . . ?
C1 B3 Zr1 72.5(3) . . ?
B4 B3 Zr1 69.1(3) . . ?
B8 B3 Zr1 125.7(4) . . ?
B7 B3 Zr1 128.9(4) . . ?
B3 B4 B5 104.1(4) . . ?
B3 B4 B8 61.6(4) . . ?
B5 B4 B8 107.9(5) . . ?
B3 B4 B9 108.6(5) . . ?
B5 B4 B9 60.8(4) . . ?
B8 B4 B9 60.5(4) . . ?
B3 B4 Zr1 71.5(3) . . ?
B5 B4 Zr1 65.3(3) . . ?
B8 B4 Zr1 129.4(4) . . ?
B9 B4 Zr1 124.2(4) . . ?
B3 B4 H4 122.5 . . ?
B5 B4 H4 126.3 . . ?
B8 B4 H4 116.6 . . ?
B9 B4 H4 118.7 . . ?
Zr1 B4 H4 103.6 . . ?
C2 B5 B4 106.0(4) . . ?
C2 B5 B10 60.1(3) . . ?
B4 B5 B10 108.5(4) . . ?
C2 B5 B9 105.2(4) . . ?
B4 B5 B9 60.0(4) . . ?
B10 B5 B9 59.3(4) . . ?
C2 B5 Zr1 73.4(3) . . ?
B4 B5 Zr1 73.4(3) . . ?
B10 B5 Zr1 132.3(4) . . ?
B9 B5 Zr1 131.3(4) . . ?
C2 B5 H5 124.7 . . ?
B4 B5 H5 123.0 . . ?
B10 B5 H5 117.7 . . ?
B9 B5 H5 119.9 . . ?
Zr1 B5 H5 96.2 . . ?
C2 B6 B11 105.6(5) . . ?
C2 B6 B10 59.9(3) . . ?
B11 B6 B10 60.7(4) . . ?
C2 B6 C1 54.3(3) . . ?
B11 B6 C1 105.6(5) . . ?
B10 B6 C1 104.0(4) . . ?
C2 B6 B7 102.7(4) . . ?
B11 B6 B7 61.3(4) . . ?
B10 B6 B7 109.0(5) . . ?
C1 B6 B7 58.5(3) . . ?
C2 B6 H6 125.6 . . ?
B11 B6 H6 121.5 . . ?
B10 B6 H6 121.3 . . ?
C1 B6 H6 125.6 . . ?
B7 B6 H6 122.1 . . ?
C1 B7 B8 104.0(5) . . ?
C1 B7 B6 60.5(3) . . ?
B8 B7 B6 107.7(5) . . ?
C1 B7 B11 104.8(5) . . ?
B8 B7 B11 61.0(4) . . ?
B6 B7 B11 58.4(4) . . ?
C1 B7 B3 55.6(3) . . ?
B8 B7 B3 60.6(4) . . ?
B6 B7 B3 106.3(4) . . ?
B11 B7 B3 107.8(5) . . ?
C1 B7 H7 125.1 . . ?
B8 B7 H7 121.9 . . ?
B6 B7 H7 121.9 . . ?
B11 B7 H7 122.3 . . ?
B3 B7 H7 122.9 . . ?
B7 B8 B4 108.7(4) . . ?
B7 B8 B9 107.9(5) . . ?
B4 B8 B9 60.0(4) . . ?
B7 B8 B3 60.9(4) . . ?
B4 B8 B3 58.4(3) . . ?
B9 B8 B3 105.7(4) . . ?
B7 B8 B11 60.3(4) . . ?
B4 B8 B11 108.2(5) . . ?
B9 B8 B11 59.6(4) . . ?
B3 B8 B11 107.5(5) . . ?
B7 B8 H8 120.8 . . ?
B4 B8 H8 121.7 . . ?
B9 B8 H8 122.6 . . ?
B3 B8 H8 123.0 . . ?
B11 B8 H8 121.7 . . ?
B10 B9 B4 108.7(4) . . ?
B10 B9 B11 59.6(4) . . ?
B4 B9 B11 108.5(5) . . ?
B10 B9 B8 108.0(5) . . ?
B4 B9 B8 59.4(4) . . ?
B11 B9 B8 60.6(4) . . ?
B10 B9 B5 60.3(4) . . ?
B4 B9 B5 59.2(3) . . ?
B11 B9 B5 106.9(5) . . ?
B8 B9 B5 105.8(4) . . ?
B10 B9 H9 121.2 . . ?
B4 B9 H9 121.5 . . ?
B11 B9 H9 121.7 . . ?
B8 B9 H9 122.4 . . ?
B5 B9 H9 123.0 . . ?
C2 B10 B6 58.8(3) . . ?
C2 B10 B11 103.5(4) . . ?
B6 B10 B11 59.0(4) . . ?
C2 B10 B9 103.3(4) . . ?
B6 B10 B9 107.4(5) . . ?
B11 B10 B9 60.5(4) . . ?
C2 B10 B5 56.6(3) . . ?
B6 B10 B5 106.3(4) . . ?
B11 B10 B5 107.7(5) . . ?
B9 B10 B5 60.4(4) . . ?
C2 B10 H10 126.0 . . ?
B6 B10 H10 122.2 . . ?
B11 B10 H10 122.6 . . ?
B9 B10 H10 122.3 . . ?
B5 B10 H10 122.3 . . ?
B6 B11 B10 60.4(4) . . ?
B6 B11 B9 108.0(5) . . ?
B10 B11 B9 59.9(4) . . ?
B6 B11 B7 60.3(4) . . ?
B10 B11 B7 108.0(5) . . ?
B9 B11 B7 106.8(5) . . ?
B6 B11 B8 107.3(5) . . ?
B10 B11 B8 107.6(5) . . ?
B9 B11 B8 59.8(4) . . ?
B7 B11 B8 58.7(4) . . ?
B6 B11 H11 121.5 . . ?
B10 B11 H11 121.5 . . ?
B9 B11 H11 122.0 . . ?
B7 B11 H11 122.4 . . ?
B8 B11 H11 122.5 . . ?
C11 C1 C2 120.8(4) . . ?
C11 C1 B3 123.8(5) . . ?
C2 C1 B3 110.3(4) . . ?
C11 C1 B7 112.9(5) . . ?
C2 C1 B7 110.5(4) . . ?
B3 C1 B7 64.5(4) . . ?
C11 C1 B6 110.0(5) . . ?
C2 C1 B6 61.4(3) . . ?
B3 C1 B6 113.9(4) . . ?
B7 C1 B6 61.0(4) . . ?
C11 C1 Zr1 106.7(3) . . ?
C2 C1 Zr1 68.6(3) . . ?
B3 C1 Zr1 70.7(3) . . ?
B7 C1 Zr1 131.6(4) . . ?
B6 C1 Zr1 128.1(3) . . ?
C1 C2 B5 111.2(4) . . ?
C1 C2 B6 64.3(3) . . ?
B5 C2 B6 114.0(4) . . ?
C1 C2 B10 113.2(4) . . ?
B5 C2 B10 63.4(3) . . ?
B6 C2 B10 61.3(4) . . ?
C1 C2 Zr1 75.6(3) . . ?
B5 C2 Zr1 67.2(3) . . ?
B6 C2 Zr1 137.4(4) . . ?
B10 C2 Zr1 129.4(3) . . ?
C12 C11 C1 112.9(4) . . ?
C12 C11 H11A 109.0 . . ?
C1 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C11 112.7(4) . . ?
N1 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 110.7(4) . . ?
N1 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C41 126.6(5) . . ?
C16 C15 C14 120.4(5) . . ?
C41 C15 C14 113.0(5) . . ?
C15 C16 C47 118.9(4) . . ?
C15 C16 Zr1 113.6(4) . . ?
C47 C16 Zr1 127.0(4) . . ?
C25 C21 C22 109.5(6) . . ?
C25 C21 Zr1 76.1(3) . . ?
C22 C21 Zr1 72.0(3) . . ?
C25 C21 H21A 125.0 . . ?
C22 C21 H21A 125.0 . . ?
Zr1 C21 H21A 125.0 . . ?
C21 C22 C23 108.6(6) . . ?
C21 C22 Zr1 75.7(3) . . ?
C23 C22 Zr1 73.5(3) . . ?
C21 C22 H22A 125.3 . . ?
C23 C22 H22A 125.3 . . ?
Zr1 C22 H22A 125.3 . . ?
C24 C23 C22 105.4(5) . . ?
C24 C23 Si2 127.0(5) . . ?
C22 C23 Si2 124.5(5) . . ?
C24 C23 Zr1 74.9(3) . . ?
C22 C23 Zr1 73.5(3) . . ?
Si2 C23 Zr1 131.9(3) . . ?
C23 C24 C25 111.3(6) . . ?
C23 C24 Zr1 72.6(3) . . ?
C25 C24 Zr1 76.6(3) . . ?
C23 C24 H24A 124.1 . . ?
C25 C24 H24A 124.1 . . ?
Zr1 C24 H24A 124.1 . . ?
C21 C25 C24 105.2(5) . . ?
C21 C25 Si1 127.6(4) . . ?
C24 C25 Si1 123.0(4) . . ?
C21 C25 Zr1 72.3(3) . . ?
C24 C25 Zr1 71.4(3) . . ?
Si1 C25 Zr1 138.8(3) . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C42 C41 C46 117.6(8) . . ?
C42 C41 C15 121.0(8) . . ?
C46 C41 C15 121.3(7) . . ?
C41 C42 C43 121.6(13) . . ?
C41 C42 H42A 119.2 . . ?
C43 C42 H42A 119.2 . . ?
C44 C43 C42 119.7(15) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 121.7(11) . . ?
C43 C44 H44A 119.2 . . ?
C45 C44 H44A 119.2 . . ?
C46 C45 C44 117.5(14) . . ?
C46 C45 H45A 121.2 . . ?
C44 C45 H45A 121.2 . . ?
C45 C46 C41 121.8(12) . . ?
C45 C46 H46A 119.1 . . ?
C41 C46 H46A 119.1 . . ?
C52 C47 C48 118.9(5) . . ?
C52 C47 C16 123.7(5) . . ?
C48 C47 C16 117.4(5) . . ?
C49 C48 C47 118.7(7) . . ?
C49 C48 H48A 120.6 . . ?
C47 C48 H48A 120.6 . . ?
C48 C49 C50 120.9(7) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C51 C50 C49 119.1(6) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C52 122.3(7) . . ?
C50 C51 H51A 118.8 . . ?
C52 C51 H51A 118.8 . . ?
C47 C52 C51 120.0(6) . . ?
C47 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C75 C71 C76 63.9(9) 2_776 2_776 ?
C75 C71 C74 63.7(9) 2_776 2_776 ?
C76 C71 C74 127.6(6) 2_776 2_776 ?
C75 C71 C77 124(2) 2_776 2_776 ?
C76 C71 C77 59.9(14) 2_776 2_776 ?
C74 C71 C77 172.5(15) 2_776 2_776 ?
C75 C71 C73 123(2) 2_776 2_776 ?
C76 C71 C73 172.8(15) 2_776 2_776 ?
C74 C71 C73 59.6(14) 2_776 2_776 ?
C77 C71 C73 112.9(6) 2_776 2_776 ?
C75 C71 C72 180(3) 2_776 . ?
C76 C71 C72 116(2) 2_776 . ?
C74 C71 C72 116(2) 2_776 . ?
C77 C71 C72 56.6(6) 2_776 . ?
C73 C71 C72 56.3(6) 2_776 . ?
C75 C71 H71A 72.2 2_776 . ?
C76 C71 H71A 8.3 2_776 . ?
C74 C71 H71A 135.9 2_776 . ?
C77 C71 H71A 51.6 2_776 . ?
C73 C71 H71A 164.5 2_776 . ?
C72 C71 H71A 108.2 . . ?
C75 C71 H71B 68.5 2_776 . ?
C76 C71 H71B 104.7 2_776 . ?
C74 C71 H71B 54.8 2_776 . ?
C77 C71 H71B 126.0 2_776 . ?
C73 C71 H71B 79.3 2_776 . ?
C72 C71 H71B 111.3 . . ?
H71A C71 H71B 109.5 . . ?
C75 C71 H71C 70.9 2_776 . ?
C76 C71 H71C 105.6 2_776 . ?
C74 C71 H71C 56.1 2_776 . ?
C77 C71 H71C 124.4 2_776 . ?
C73 C71 H71C 78.2 2_776 . ?
C72 C71 H71C 109.0 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C77 119.6 . . ?
C73 C72 C73 180.0(13) . 2_776 ?
C77 C72 C73 60.4(12) . 2_776 ?
C73 C72 C77 60.4(12) . 2_776 ?
C77 C72 C77 180.0(15) . 2_776 ?
C73 C72 C77 119.6 2_776 2_776 ?
C73 C72 C71 60.0(8) . 2_776 ?
C77 C72 C71 59.6(8) . 2_776 ?
C73 C72 C71 120.0(13) 2_776 2_776 ?
C77 C72 C71 120.4(13) 2_776 2_776 ?
C73 C72 C71 120.0(8) . . ?
C77 C72 C71 120.4(8) . . ?
C73 C72 C71 60.0(13) 2_776 . ?
C77 C72 C71 59.6(13) 2_776 . ?
C71 C72 C71 179.998(3) 2_776 . ?
C72 C73 C74 120.3 . . ?
C72 C73 C77 59.9(6) . 2_776 ?
C74 C73 C77 179.8(10) . 2_776 ?
C72 C73 C71 63.7(5) . 2_776 ?
C74 C73 C71 56.5(5) . 2_776 ?
C77 C73 C71 123.7(7) 2_776 2_776 ?
C72 C73 H73A 119.3 . . ?
C74 C73 H73A 120.4 . . ?
C77 C73 H73A 59.4 2_776 . ?
C71 C73 H73A 176.9 2_776 . ?
C71 C74 C75 56.1(5) 2_776 . ?
C71 C74 C73 63.9(5) 2_776 . ?
C75 C74 C73 120.0 . . ?
C71 C74 H74A 176.4 2_776 . ?
C75 C74 H74A 120.3 . . ?
C73 C74 H74A 119.7 . . ?
C71 C75 C74 60.2(9) 2_776 . ?
C71 C75 C76 59.8(9) 2_776 . ?
C74 C75 C76 120.0 . . ?
C71 C75 H75A 179.6 2_776 . ?
C74 C75 H75A 119.5 . . ?
C76 C75 H75A 120.5 . . ?
C71 C76 C77 63.8(5) 2_776 . ?
C71 C76 C75 56.2(5) 2_776 . ?
C77 C76 C75 120.0 . . ?
C71 C76 H76A 174.8 2_776 . ?
C77 C76 H76A 121.5 . . ?
C75 C76 H76A 118.5 . . ?
C76 C77 C72 120.2 . . ?
C76 C77 C73 179.8(4) . 2_776 ?
C72 C77 C73 59.6(6) . 2_776 ?
C76 C77 C71 56.4(5) . 2_776 ?
C72 C77 C71 63.8(5) . 2_776 ?
C73 C77 C71 123.4(7) 2_776 2_776 ?
C76 C77 H77A 117.7 . . ?
C72 C77 H77A 122.1 . . ?
C73 C77 H77A 62.5 2_776 . ?
C71 C77 H77A 174.1 2_776 . ?
C82 C81 H81A 123.6 . . ?
C82 C81 H81B 102.0 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 102.0 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C87 120.0 . . ?
C83 C82 C81 121.3(11) . . ?
C87 C82 C81 118.7(11) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86A 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C86 C87 C82 120.0 . . ?
C86 C87 H87A 120.0 . . ?
C82 C87 H87A 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1041219'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H48 B9 N Si2 Zr'
_chemical_formula_weight         619.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.1994(15)
_cell_length_b                   11.6367(16)
_cell_length_c                   15.352(2)
_cell_angle_alpha                80.628(3)
_cell_angle_beta                 74.970(3)
_cell_angle_gamma                76.180(3)
_cell_volume                     1698.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    823
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743521
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9275
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5942
_reflns_number_gt                5006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0503P)²+0.3974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5942
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.30085(3) 0.25183(2) 0.732555(17) 0.02949(10) Uani 1 1 d . . .
N1 N 0.1733(2) 0.26432(19) 0.62255(16) 0.0360(5) Uani 1 1 d . . .
Si1 Si 0.31371(12) 0.28430(9) 0.98946(7) 0.0621(3) Uani 1 1 d . . .
Si2 Si 0.17747(11) -0.07136(8) 0.82802(7) 0.0584(3) Uani 1 1 d . . .
C1 C 0.4809(3) 0.2355(2) 0.57614(19) 0.0398(6) Uani 1 1 d . . .
C2 C 0.4754(3) 0.3564(2) 0.61339(19) 0.0386(6) Uani 1 1 d . . .
H2 H 0.4029 0.4370 0.5936 0.046 Uiso 1 1 calc R . .
C11 C 0.3961(3) 0.2353(3) 0.5075(2) 0.0499(8) Uani 1 1 d . . .
H11A H 0.4428 0.2667 0.4482 0.060 Uiso 1 1 calc R . .
H11B H 0.3915 0.1539 0.5039 0.060 Uiso 1 1 calc R . .
C12 C 0.2507(3) 0.3082(3) 0.53191(19) 0.0427(7) Uani 1 1 d . . .
H12A H 0.2547 0.3906 0.5319 0.051 Uiso 1 1 calc R . .
H12B H 0.2015 0.3049 0.4864 0.051 Uiso 1 1 calc R . .
C13 C 0.1373(3) 0.1503(2) 0.6143(2) 0.0493(8) Uani 1 1 d . . .
H13A H 0.0853 0.1630 0.5684 0.074 Uiso 1 1 calc R . .
H13B H 0.0825 0.1227 0.6713 0.074 Uiso 1 1 calc R . .
H13C H 0.2209 0.0918 0.5978 0.074 Uiso 1 1 calc R . .
C14 C 0.0422(3) 0.3559(2) 0.6461(2) 0.0394(7) Uani 1 1 d . . .
H14A H -0.0266 0.3196 0.6909 0.047 Uiso 1 1 calc R . .
H14B H 0.0059 0.3851 0.5923 0.047 Uiso 1 1 calc R . .
C15 C 0.0684(3) 0.4588(2) 0.68336(18) 0.0356(6) Uani 1 1 d . . .
C16 C -0.0429(3) 0.5683(2) 0.68090(18) 0.0385(6) Uani 1 1 d . . .
C17 C -0.1812(3) 0.5622(3) 0.7131(2) 0.0484(7) Uani 1 1 d . . .
H17A H -0.2051 0.4886 0.7335 0.058 Uiso 1 1 calc R . .
C18 C -0.2848(4) 0.6647(3) 0.7152(2) 0.0578(9) Uani 1 1 d . . .
H18A H -0.3773 0.6593 0.7379 0.069 Uiso 1 1 calc R . .
C19 C -0.2511(4) 0.7731(3) 0.6842(2) 0.0620(10) Uani 1 1 d . . .
H19A H -0.3204 0.8417 0.6868 0.074 Uiso 1 1 calc R . .
C20 C -0.1156(4) 0.7810(3) 0.6493(2) 0.0607(9) Uani 1 1 d . . .
H20A H -0.0931 0.8547 0.6267 0.073 Uiso 1 1 calc R . .
C21 C -0.0115(4) 0.6794(3) 0.6477(2) 0.0502(8) Uani 1 1 d . . .
H21A H 0.0805 0.6857 0.6240 0.060 Uiso 1 1 calc R . .
C22 C 0.1770(3) 0.4428(2) 0.72070(18) 0.0353(6) Uani 1 1 d . . .
C23 C 0.2010(3) 0.5419(2) 0.7647(2) 0.0494(8) Uani 1 1 d . . .
H23A H 0.1384 0.6148 0.7514 0.074 Uiso 1 1 calc R . .
H23B H 0.2949 0.5520 0.7413 0.074 Uiso 1 1 calc R . .
H23C H 0.1848 0.5214 0.8292 0.074 Uiso 1 1 calc R . .
C24 C 0.1186(3) 0.2757(3) 0.87866(19) 0.0455(7) Uani 1 1 d . . .
H24A H 0.0565 0.3510 0.8956 0.055 Uiso 1 1 calc R . .
C25 C 0.2476(3) 0.2286(3) 0.90372(19) 0.0433(7) Uani 1 1 d . . .
C26 C 0.2886(3) 0.1110(2) 0.87769(18) 0.0406(7) Uani 1 1 d . . .
H26A H 0.3680 0.0522 0.8929 0.049 Uiso 1 1 calc R . .
C27 C 0.1904(3) 0.0853(2) 0.8376(2) 0.0429(7) Uani 1 1 d . . .
C28 C 0.0849(3) 0.1913(3) 0.8383(2) 0.0439(7) Uani 1 1 d . . .
H28A H -0.0036 0.1988 0.8218 0.053 Uiso 1 1 calc R . .
C29 C 0.4591(7) 0.3612(6) 0.9484(3) 0.141(3) Uani 1 1 d . . .
H29A H 0.4331 0.4312 0.9089 0.211 Uiso 1 1 calc R . .
H29B H 0.5379 0.3090 0.9157 0.211 Uiso 1 1 calc R . .
H29C H 0.4826 0.3835 0.9990 0.211 Uiso 1 1 calc R . .
C30 C 0.3711(6) 0.1518(4) 1.0659(3) 0.1023(16) Uani 1 1 d . . .
H30A H 0.2973 0.1092 1.0893 0.153 Uiso 1 1 calc R . .
H30B H 0.3952 0.1766 1.1153 0.153 Uiso 1 1 calc R . .
H30C H 0.4506 0.1009 1.0327 0.153 Uiso 1 1 calc R . .
C31 C 0.1639(6) 0.3871(5) 1.0520(4) 0.135(3) Uani 1 1 d . . .
H31A H 0.0873 0.3477 1.0751 0.203 Uiso 1 1 calc R . .
H31B H 0.1377 0.4562 1.0117 0.203 Uiso 1 1 calc R . .
H31C H 0.1891 0.4107 1.1015 0.203 Uiso 1 1 calc R . .
C32 C 0.1799(7) -0.1527(4) 0.9417(4) 0.133(2) Uani 1 1 d . . .
H32A H 0.1734 -0.2335 0.9413 0.200 Uiso 1 1 calc R . .
H32B H 0.1027 -0.1151 0.9856 0.200 Uiso 1 1 calc R . .
H32C H 0.2649 -0.1517 0.9572 0.200 Uiso 1 1 calc R . .
C33 C 0.0092(6) -0.0703(5) 0.8054(6) 0.172(4) Uani 1 1 d . . .
H33A H 0.0047 -0.0298 0.7462 0.257 Uiso 1 1 calc R . .
H33B H -0.0639 -0.0300 0.8502 0.257 Uiso 1 1 calc R . .
H33C H -0.0012 -0.1507 0.8079 0.257 Uiso 1 1 calc R . .
C34 C 0.3201(6) -0.1484(4) 0.7453(4) 0.138(3) Uani 1 1 d . . .
H34A H 0.3211 -0.1062 0.6860 0.208 Uiso 1 1 calc R . .
H34B H 0.3080 -0.2278 0.7454 0.208 Uiso 1 1 calc R . .
H34C H 0.4064 -0.1519 0.7608 0.208 Uiso 1 1 calc R . .
B3 B 0.5111(3) 0.3330(3) 0.7153(2) 0.0409(8) Uani 1 1 d . . .
H3 H 0.4682 0.3960 0.7667 0.049 Uiso 1 1 calc R . .
B4 B 0.5528(3) 0.1782(3) 0.7422(2) 0.0434(8) Uani 1 1 d . . .
H4 H 0.5449 0.1318 0.8112 0.052 Uiso 1 1 calc R . .
B5 B 0.5218(4) 0.1212(3) 0.6519(3) 0.0441(8) Uani 1 1 d . . .
H5 H 0.4859 0.0374 0.6594 0.053 Uiso 1 1 calc R . .
B6 B 0.6145(4) 0.3116(4) 0.5270(3) 0.0527(9) Uani 1 1 d . . .
H6 H 0.6347 0.3556 0.4572 0.063 Uiso 1 1 calc R . .
B7 B 0.6355(4) 0.3741(3) 0.6173(3) 0.0526(9) Uani 1 1 d . . .
H7 H 0.6691 0.4594 0.6065 0.063 Uiso 1 1 calc R . .
B8 B 0.6863(4) 0.2568(3) 0.6986(3) 0.0515(9) Uani 1 1 d . . .
H8 H 0.7550 0.2655 0.7408 0.062 Uiso 1 1 calc R . .
B9 B 0.6943(4) 0.1205(3) 0.6574(3) 0.0534(9) Uani 1 1 d . . .
H9 H 0.7686 0.0382 0.6717 0.064 Uiso 1 1 calc R . .
B10 B 0.6472(4) 0.1550(4) 0.5520(3) 0.0563(10) Uani 1 1 d . . .
H10 H 0.6891 0.0955 0.4981 0.068 Uiso 1 1 calc R . .
B11 B 0.7486(4) 0.2415(4) 0.5809(3) 0.0592(10) Uani 1 1 d . . .
H11 H 0.8581 0.2385 0.5464 0.071 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C22 2.283(3) . ?
Zr1 N1 2.353(2) . ?
Zr1 B3 2.481(3) . ?
Zr1 C24 2.521(3) . ?
Zr1 C25 2.524(3) . ?
Zr1 C26 2.535(3) . ?
Zr1 B5 2.540(3) . ?
Zr1 B4 2.542(3) . ?
Zr1 C28 2.549(3) . ?
Zr1 C2 2.572(3) . ?
Zr1 C27 2.590(3) . ?
Zr1 C1 2.621(3) . ?
N1 C12 1.487(4) . ?
N1 C13 1.491(3) . ?
N1 C14 1.499(3) . ?
Si1 C29 1.834(5) . ?
Si1 C31 1.851(5) . ?
Si1 C30 1.853(4) . ?
Si1 C25 1.885(3) . ?
Si2 C34 1.824(5) . ?
Si2 C33 1.834(5) . ?
Si2 C32 1.847(5) . ?
Si2 C27 1.890(3) . ?
C1 C11 1.527(4) . ?
C1 C2 1.587(4) . ?
C1 B5 1.667(4) . ?
C1 B10 1.708(4) . ?
C1 B6 1.743(4) . ?
C2 B3 1.662(4) . ?
C2 B7 1.711(4) . ?
C2 B6 1.715(5) . ?
C11 C12 1.508(4) . ?
C14 C15 1.513(4) . ?
C15 C22 1.336(4) . ?
C15 C16 1.493(4) . ?
C16 C17 1.383(4) . ?
C16 C21 1.390(4) . ?
C17 C18 1.390(4) . ?
C18 C19 1.366(5) . ?
C19 C20 1.365(5) . ?
C20 C21 1.386(4) . ?
C22 C23 1.524(4) . ?
C24 C28 1.391(4) . ?
C24 C25 1.425(4) . ?
C25 C26 1.422(4) . ?
C26 C27 1.413(4) . ?
C27 C28 1.429(4) . ?
B3 B4 1.754(5) . ?
B3 B8 1.767(5) . ?
B3 B7 1.780(5) . ?
B4 B8 1.749(5) . ?
B4 B9 1.754(5) . ?
B4 B5 1.758(5) . ?
B5 B10 1.780(5) . ?
B5 B9 1.781(5) . ?
B6 B7 1.747(6) . ?
B6 B11 1.748(6) . ?
B6 B10 1.768(5) . ?
B7 B11 1.766(6) . ?
B7 B8 1.770(5) . ?
B8 B11 1.777(6) . ?
B8 B9 1.778(6) . ?
B9 B10 1.763(6) . ?
B9 B11 1.779(5) . ?
B10 B11 1.777(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Zr1 N1 73.36(8) . . ?
C22 Zr1 B3 88.46(10) . . ?
N1 Zr1 B3 127.35(10) . . ?
C22 Zr1 C24 73.42(10) . . ?
N1 Zr1 C24 104.10(9) . . ?
B3 Zr1 C24 117.51(11) . . ?
C22 Zr1 C25 94.75(10) . . ?
N1 Zr1 C25 135.25(9) . . ?
B3 Zr1 C25 94.24(11) . . ?
C24 Zr1 C25 32.81(10) . . ?
C22 Zr1 C26 125.11(10) . . ?
N1 Zr1 C26 126.25(9) . . ?
B3 Zr1 C26 104.85(10) . . ?
C24 Zr1 C26 52.98(10) . . ?
C25 Zr1 C26 32.65(9) . . ?
C22 Zr1 B5 140.09(11) . . ?
N1 Zr1 B5 96.65(10) . . ?
B3 Zr1 B5 66.75(11) . . ?
C24 Zr1 B5 145.33(11) . . ?
C25 Zr1 B5 116.88(11) . . ?
C26 Zr1 B5 92.36(11) . . ?
C22 Zr1 B4 128.89(10) . . ?
N1 Zr1 B4 135.95(10) . . ?
B3 Zr1 B4 40.86(10) . . ?
C24 Zr1 B4 118.05(11) . . ?
C25 Zr1 B4 85.28(11) . . ?
C26 Zr1 B4 75.98(10) . . ?
B5 Zr1 B4 40.46(12) . . ?
C22 Zr1 C28 88.58(10) . . ?
N1 Zr1 C28 82.22(9) . . ?
B3 Zr1 C28 147.66(11) . . ?
C24 Zr1 C28 31.85(10) . . ?
C25 Zr1 C28 53.97(10) . . ?
C26 Zr1 C28 52.69(10) . . ?
B5 Zr1 C28 129.12(10) . . ?
B4 Zr1 C28 128.60(10) . . ?
C22 Zr1 C2 78.37(9) . . ?
N1 Zr1 C2 89.12(8) . . ?
B3 Zr1 C2 38.36(10) . . ?
C24 Zr1 C2 143.55(9) . . ?
C25 Zr1 C2 131.51(9) . . ?
C26 Zr1 C2 140.16(9) . . ?
B5 Zr1 C2 62.66(10) . . ?
B4 Zr1 C2 64.87(10) . . ?
C28 Zr1 C2 166.00(9) . . ?
C22 Zr1 C27 120.76(9) . . ?
N1 Zr1 C27 94.28(9) . . ?
B3 Zr1 C27 135.91(10) . . ?
C24 Zr1 C27 53.43(10) . . ?
C25 Zr1 C27 54.44(9) . . ?
C26 Zr1 C27 31.97(9) . . ?
B5 Zr1 C27 98.10(10) . . ?
B4 Zr1 C27 100.46(10) . . ?
C28 Zr1 C27 32.28(9) . . ?
C2 Zr1 C27 160.74(9) . . ?
C22 Zr1 C1 103.90(9) . . ?
N1 Zr1 C1 73.40(9) . . ?
B3 Zr1 C1 63.61(10) . . ?
C24 Zr1 C1 176.87(9) . . ?
C25 Zr1 C1 150.10(10) . . ?
C26 Zr1 C1 129.98(9) . . ?
B5 Zr1 C1 37.64(10) . . ?
B4 Zr1 C1 64.82(11) . . ?
C28 Zr1 C1 147.72(9) . . ?
C2 Zr1 C1 35.57(9) . . ?
C27 Zr1 C1 128.14(9) . . ?
C12 N1 C13 108.1(2) . . ?
C12 N1 C14 106.4(2) . . ?
C13 N1 C14 109.0(2) . . ?
C12 N1 Zr1 110.34(16) . . ?
C13 N1 Zr1 114.69(18) . . ?
C14 N1 Zr1 107.92(15) . . ?
C29 Si1 C31 108.3(3) . . ?
C29 Si1 C30 106.9(3) . . ?
C31 Si1 C30 110.7(3) . . ?
C29 Si1 C25 118.40(18) . . ?
C31 Si1 C25 106.1(2) . . ?
C30 Si1 C25 106.29(18) . . ?
C34 Si2 C33 111.2(3) . . ?
C34 Si2 C32 108.6(3) . . ?
C33 Si2 C32 107.0(3) . . ?
C34 Si2 C27 114.16(17) . . ?
C33 Si2 C27 110.0(2) . . ?
C32 Si2 C27 105.42(19) . . ?
C11 C1 C2 119.7(2) . . ?
C11 C1 B5 124.9(3) . . ?
C2 C1 B5 109.5(2) . . ?
C11 C1 B10 115.0(2) . . ?
C2 C1 B10 110.7(2) . . ?
B5 C1 B10 63.6(2) . . ?
C11 C1 B6 110.3(2) . . ?
C2 C1 B6 61.80(19) . . ?
B5 C1 B6 113.8(2) . . ?
B10 C1 B6 61.6(2) . . ?
C11 C1 Zr1 105.20(18) . . ?
C2 C1 Zr1 70.54(14) . . ?
B5 C1 Zr1 68.55(15) . . ?
B10 C1 Zr1 129.3(2) . . ?
B6 C1 Zr1 130.10(19) . . ?
C1 C2 B3 111.8(2) . . ?
C1 C2 B7 112.8(2) . . ?
B3 C2 B7 63.7(2) . . ?
C1 C2 B6 63.56(19) . . ?
B3 C2 B6 114.4(2) . . ?
B7 C2 B6 61.3(2) . . ?
C1 C2 Zr1 73.89(14) . . ?
B3 C2 Zr1 67.83(14) . . ?
B7 C2 Zr1 129.74(19) . . ?
B6 C2 Zr1 134.92(19) . . ?
C12 C11 C1 112.7(2) . . ?
N1 C12 C11 111.7(2) . . ?
N1 C14 C15 110.9(2) . . ?
C22 C15 C16 126.6(2) . . ?
C22 C15 C14 119.8(2) . . ?
C16 C15 C14 113.4(2) . . ?
C17 C16 C21 117.8(3) . . ?
C17 C16 C15 120.7(3) . . ?
C21 C16 C15 121.5(3) . . ?
C16 C17 C18 120.9(3) . . ?
C19 C18 C17 120.1(3) . . ?
C20 C19 C18 120.1(3) . . ?
C19 C20 C21 120.2(3) . . ?
C20 C21 C16 120.8(3) . . ?
C15 C22 C23 121.2(2) . . ?
C15 C22 Zr1 115.25(18) . . ?
C23 C22 Zr1 122.9(2) . . ?
C28 C24 C25 109.6(3) . . ?
C28 C24 Zr1 75.17(16) . . ?
C25 C24 Zr1 73.70(16) . . ?
C26 C25 C24 104.8(3) . . ?
C26 C25 Si1 125.3(2) . . ?
C24 C25 Si1 126.4(2) . . ?
C26 C25 Zr1 74.11(16) . . ?
C24 C25 Zr1 73.49(16) . . ?
Si1 C25 Zr1 133.62(15) . . ?
C27 C26 C25 111.3(3) . . ?
C27 C26 Zr1 76.15(16) . . ?
C25 C26 Zr1 73.24(16) . . ?
C26 C27 C28 105.1(3) . . ?
C26 C27 Si2 123.2(2) . . ?
C28 C27 Si2 128.2(2) . . ?
C26 C27 Zr1 71.88(15) . . ?
C28 C27 Zr1 72.28(15) . . ?
Si2 C27 Zr1 136.50(15) . . ?
C24 C28 C27 109.2(3) . . ?
C24 C28 Zr1 72.98(16) . . ?
C27 C28 Zr1 75.44(16) . . ?
C2 B3 B4 106.8(2) . . ?
C2 B3 B8 105.5(3) . . ?
B4 B3 B8 59.57(19) . . ?
C2 B3 B7 59.51(19) . . ?
B4 B3 B7 108.6(3) . . ?
B8 B3 B7 59.9(2) . . ?
C2 B3 Zr1 73.81(15) . . ?
B4 B3 Zr1 71.46(15) . . ?
B8 B3 Zr1 128.8(2) . . ?
B7 B3 Zr1 131.5(2) . . ?
B8 B4 B9 61.0(2) . . ?
B8 B4 B3 60.59(19) . . ?
B9 B4 B3 107.9(2) . . ?
B8 B4 B5 108.3(3) . . ?
B9 B4 B5 61.0(2) . . ?
B3 B4 B5 103.7(2) . . ?
B8 B4 Zr1 126.1(2) . . ?
B9 B4 Zr1 127.9(2) . . ?
B3 B4 Zr1 67.68(15) . . ?
B5 B4 Zr1 69.70(16) . . ?
C1 B5 B4 107.8(2) . . ?
C1 B5 B10 59.32(19) . . ?
B4 B5 B10 108.1(3) . . ?
C1 B5 B9 105.7(2) . . ?
B4 B5 B9 59.4(2) . . ?
B10 B5 B9 59.3(2) . . ?
C1 B5 Zr1 73.81(15) . . ?
B4 B5 Zr1 69.84(16) . . ?
B10 B5 Zr1 130.3(2) . . ?
B9 B5 Zr1 126.5(2) . . ?
C2 B6 C1 54.64(16) . . ?
C2 B6 B7 59.2(2) . . ?
C1 B6 B7 103.9(2) . . ?
C2 B6 B11 104.7(3) . . ?
C1 B6 B11 104.9(3) . . ?
B7 B6 B11 60.7(2) . . ?
C2 B6 B10 102.2(2) . . ?
C1 B6 B10 58.23(19) . . ?
B7 B6 B10 108.5(3) . . ?
B11 B6 B10 60.7(2) . . ?
C2 B7 B6 59.5(2) . . ?
C2 B7 B11 104.1(3) . . ?
B6 B7 B11 59.7(2) . . ?
C2 B7 B8 103.3(2) . . ?
B6 B7 B8 108.2(3) . . ?
B11 B7 B8 60.3(2) . . ?
C2 B7 B3 56.83(18) . . ?
B6 B7 B3 107.2(2) . . ?
B11 B7 B3 107.2(3) . . ?
B8 B7 B3 59.7(2) . . ?
B4 B8 B3 59.83(19) . . ?
B4 B8 B7 109.3(3) . . ?
B3 B8 B7 60.4(2) . . ?
B4 B8 B11 108.6(3) . . ?
B3 B8 B11 107.3(3) . . ?
B7 B8 B11 59.7(2) . . ?
B4 B8 B9 59.6(2) . . ?
B3 B8 B9 106.2(2) . . ?
B7 B8 B9 107.6(3) . . ?
B11 B8 B9 60.0(2) . . ?
B4 B9 B10 109.0(3) . . ?
B4 B9 B8 59.4(2) . . ?
B10 B9 B8 107.8(3) . . ?
B4 B9 B11 108.4(3) . . ?
B10 B9 B11 60.2(2) . . ?
B8 B9 B11 60.0(2) . . ?
B4 B9 B5 59.6(2) . . ?
B10 B9 B5 60.3(2) . . ?
B8 B9 B5 106.0(2) . . ?
B11 B9 B5 107.5(3) . . ?
C1 B10 B9 104.7(3) . . ?
C1 B10 B6 60.13(19) . . ?
B9 B10 B6 107.8(3) . . ?
C1 B10 B11 105.1(3) . . ?
B9 B10 B11 60.3(2) . . ?
B6 B10 B11 59.1(2) . . ?
C1 B10 B5 57.04(18) . . ?
B9 B10 B5 60.4(2) . . ?
B6 B10 B5 107.2(3) . . ?
B11 B10 B5 107.6(3) . . ?
B6 B11 B7 59.6(2) . . ?
B6 B11 B10 60.2(2) . . ?
B7 B11 B10 107.3(3) . . ?
B6 B11 B8 107.9(3) . . ?
B7 B11 B8 59.9(2) . . ?
B10 B11 B8 107.2(3) . . ?
B6 B11 B9 108.1(3) . . ?
B7 B11 B9 107.7(3) . . ?
B10 B11 B9 59.5(2) . . ?
B8 B11 B9 60.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.059
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2e
_database_code_depnum_ccdc_archive 'CCDC 1041220'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H54 B9 N Si3 Zr'
_chemical_formula_weight         677.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.530(2)
_cell_length_b                   10.2075(12)
_cell_length_c                   20.640(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.677(2)
_cell_angle_gamma                90.00
_cell_volume                     3708.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    873
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24577
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         28.03
_reflns_number_total             8947
_reflns_number_gt                4726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8947
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.261206(19) 0.00041(4) 0.268490(17) 0.03226(12) Uani 1 1 d . . .
Si1 Si 0.32041(7) -0.01144(13) 0.47059(5) 0.0421(3) Uani 1 1 d . . .
Si2 Si 0.11159(7) -0.21521(16) 0.08461(6) 0.0562(4) Uani 1 1 d . . .
Si3 Si 0.06862(7) 0.17194(15) 0.25998(7) 0.0580(4) Uani 1 1 d . . .
N1 N 0.34181(17) -0.1685(4) 0.26622(16) 0.0414(9) Uani 1 1 d . . .
C1 C 0.3779(2) 0.1082(5) 0.2540(2) 0.0499(12) Uani 1 1 d . . .
C2 C 0.3733(2) 0.1564(5) 0.3254(2) 0.0461(11) Uani 1 1 d . . .
H2 H 0.4057 0.1008 0.3750 0.055 Uiso 1 1 calc R . .
C11 C 0.4304(3) -0.0021(5) 0.2566(3) 0.0623(14) Uani 1 1 d . . .
H11A H 0.4199 -0.0275 0.2079 0.075 Uiso 1 1 calc R . .
H11B H 0.4825 0.0288 0.2799 0.075 Uiso 1 1 calc R . .
C12 C 0.4222(2) -0.1197(5) 0.2962(2) 0.0549(14) Uani 1 1 d . . .
H12A H 0.4390 -0.0972 0.3465 0.066 Uiso 1 1 calc R . .
H12B H 0.4548 -0.1892 0.2937 0.066 Uiso 1 1 calc R . .
C13 C 0.3233(3) -0.2293(5) 0.1954(2) 0.0554(13) Uani 1 1 d . . .
H13A H 0.3598 -0.2964 0.2008 0.083 Uiso 1 1 calc R . .
H13B H 0.3246 -0.1637 0.1627 0.083 Uiso 1 1 calc R . .
H13C H 0.2734 -0.2672 0.1769 0.083 Uiso 1 1 calc R . .
C14 C 0.3393(3) -0.2703(5) 0.3162(2) 0.0463(11) Uani 1 1 d . . .
H14A H 0.3844 -0.3245 0.3316 0.056 Uiso 1 1 calc R . .
H14B H 0.2954 -0.3260 0.2912 0.056 Uiso 1 1 calc R . .
C15 C 0.3348(2) -0.2116(4) 0.38205(19) 0.0377(10) Uani 1 1 d . . .
C16 C 0.3484(2) -0.3179(4) 0.43648(19) 0.0378(9) Uani 1 1 d . . .
C17 C 0.4197(3) -0.3535(5) 0.4874(2) 0.0521(12) Uani 1 1 d . . .
H17A H 0.4621 -0.3079 0.4900 0.063 Uiso 1 1 calc R . .
C18 C 0.4294(3) -0.4552(5) 0.5346(3) 0.0620(14) Uani 1 1 d . . .
H18A H 0.4778 -0.4764 0.5691 0.074 Uiso 1 1 calc R . .
C19 C 0.3682(4) -0.5246(5) 0.5308(3) 0.0636(15) Uani 1 1 d . . .
H19A H 0.3747 -0.5927 0.5629 0.076 Uiso 1 1 calc R . .
C20 C 0.2974(4) -0.4940(6) 0.4800(3) 0.0753(17) Uani 1 1 d . . .
H20A H 0.2556 -0.5418 0.4769 0.090 Uiso 1 1 calc R . .
C21 C 0.2878(3) -0.3919(6) 0.4329(2) 0.0614(14) Uani 1 1 d . . .
H21A H 0.2393 -0.3726 0.3980 0.074 Uiso 1 1 calc R . .
C22 C 0.3146(2) -0.0870(4) 0.38466(19) 0.0370(10) Uani 1 1 d . . .
C23 C 0.2312(3) 0.0738(6) 0.4570(2) 0.0756(18) Uani 1 1 d . . .
H23A H 0.2366 0.1106 0.5018 0.113 Uiso 1 1 calc R . .
H23B H 0.1899 0.0124 0.4399 0.113 Uiso 1 1 calc R . .
H23C H 0.2209 0.1425 0.4223 0.113 Uiso 1 1 calc R . .
C24 C 0.3398(4) -0.1219(6) 0.5486(3) 0.108(3) Uani 1 1 d . . .
H24A H 0.3410 -0.0714 0.5883 0.162 Uiso 1 1 calc R . .
H24B H 0.3880 -0.1643 0.5623 0.162 Uiso 1 1 calc R . .
H24C H 0.3005 -0.1868 0.5354 0.162 Uiso 1 1 calc R . .
C25 C 0.3992(3) 0.1115(7) 0.5038(3) 0.090(2) Uani 1 1 d . . .
H25A H 0.4025 0.1507 0.5474 0.135 Uiso 1 1 calc R . .
H25B H 0.3892 0.1783 0.4681 0.135 Uiso 1 1 calc R . .
H25C H 0.4463 0.0688 0.5131 0.135 Uiso 1 1 calc R . .
C26 C 0.1219(2) 0.0024(5) 0.1769(2) 0.0396(9) Uani 1 1 d . . .
H26A H 0.1013 0.0612 0.1353 0.048 Uiso 1 1 calc R . .
C27 C 0.1425(2) -0.1287(4) 0.17331(19) 0.0389(10) Uani 1 1 d . . .
C28 C 0.1611(2) -0.1812(4) 0.2431(2) 0.0392(10) Uani 1 1 d . . .
H28A H 0.1723 -0.2735 0.2567 0.047 Uiso 1 1 calc R . .
C29 C 0.1488(2) -0.0846(4) 0.2853(2) 0.0389(10) Uani 1 1 d . . .
H29A H 0.1485 -0.1005 0.3320 0.047 Uiso 1 1 calc R . .
C30 C 0.1238(2) 0.0330(4) 0.2449(2) 0.0410(11) Uani 1 1 d . . .
C31 C 0.0067(3) -0.1924(6) 0.0385(3) 0.0747(17) Uani 1 1 d . . .
H31A H -0.0132 -0.2345 -0.0077 0.112 Uiso 1 1 calc R . .
H31B H -0.0049 -0.1006 0.0322 0.112 Uiso 1 1 calc R . .
H31C H -0.0160 -0.2305 0.0671 0.112 Uiso 1 1 calc R . .
C32 C 0.1307(3) -0.3931(6) 0.0968(3) 0.094(2) Uani 1 1 d . . .
H32A H 0.1845 -0.4077 0.1199 0.141 Uiso 1 1 calc R . .
H32B H 0.1094 -0.4355 0.0508 0.141 Uiso 1 1 calc R . .
H32C H 0.1080 -0.4283 0.1261 0.141 Uiso 1 1 calc R . .
C33 C 0.1526(3) -0.1374(8) 0.0281(3) 0.101(3) Uani 1 1 d . . .
H33A H 0.2067 -0.1490 0.0503 0.151 Uiso 1 1 calc R . .
H33B H 0.1409 -0.0455 0.0234 0.151 Uiso 1 1 calc R . .
H33C H 0.1314 -0.1773 -0.0186 0.151 Uiso 1 1 calc R . .
C36 C 0.1175(3) 0.3252(5) 0.3052(3) 0.0772(17) Uani 1 1 d . . .
H36A H 0.1556 0.3049 0.3526 0.116 Uiso 1 1 calc R . .
H36B H 0.0811 0.3846 0.3087 0.116 Uiso 1 1 calc R . .
H36C H 0.1409 0.3651 0.2778 0.116 Uiso 1 1 calc R . .
C37 C -0.0049(3) 0.2147(7) 0.1687(3) 0.107(3) Uani 1 1 d . . .
H37A H 0.0191 0.2510 0.1409 0.161 Uiso 1 1 calc R . .
H37B H -0.0393 0.2780 0.1727 0.161 Uiso 1 1 calc R . .
H37C H -0.0326 0.1373 0.1455 0.161 Uiso 1 1 calc R . .
C38 C 0.0207(3) 0.1021(6) 0.3134(3) 0.0859(19) Uani 1 1 d . . .
H38A H 0.0582 0.0792 0.3606 0.129 Uiso 1 1 calc R . .
H38B H -0.0073 0.0252 0.2898 0.129 Uiso 1 1 calc R . .
H38C H -0.0135 0.1659 0.3173 0.129 Uiso 1 1 calc R . .
B3 B 0.2912(3) 0.2251(5) 0.3083(2) 0.0433(12) Uani 1 1 d . . .
H3 H 0.2650 0.2219 0.3459 0.052 Uiso 1 1 calc R . .
B4 B 0.2375(3) 0.2292(5) 0.2137(2) 0.0468(13) Uani 1 1 d . . .
H4 H 0.1753 0.2343 0.1836 0.056 Uiso 1 1 calc R . .
B5 B 0.2957(3) 0.1431(6) 0.1830(2) 0.0472(13) Uani 1 1 d . . .
H5 H 0.2735 0.0826 0.1340 0.057 Uiso 1 1 calc R . .
B6 B 0.4302(3) 0.2475(7) 0.2975(3) 0.0643(18) Uani 1 1 d . . .
H6 H 0.4926 0.2535 0.3245 0.077 Uiso 1 1 calc R . .
B7 B 0.3728(3) 0.3250(6) 0.3329(3) 0.0596(16) Uani 1 1 d . . .
H7 H 0.3975 0.3812 0.3833 0.072 Uiso 1 1 calc R . .
B8 B 0.2869(3) 0.3713(6) 0.2595(3) 0.0591(16) Uani 1 1 d . . .
H8 H 0.2559 0.4595 0.2622 0.071 Uiso 1 1 calc R . .
B9 B 0.2915(4) 0.3181(6) 0.1785(3) 0.0629(17) Uani 1 1 d . . .
H9 H 0.2642 0.3711 0.1272 0.075 Uiso 1 1 calc R . .
B10 B 0.3783(3) 0.2418(7) 0.2035(3) 0.0612(17) Uani 1 1 d . . .
H10 H 0.4074 0.2445 0.1683 0.073 Uiso 1 1 calc R . .
B11 B 0.3733(4) 0.3815(7) 0.2518(3) 0.0675(18) Uani 1 1 d . . .
H11 H 0.3982 0.4766 0.2487 0.081 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C22 2.338(4) . ?
Zr1 N1 2.349(3) . ?
Zr1 B3 2.421(5) . ?
Zr1 C29 2.520(4) . ?
Zr1 C30 2.533(4) . ?
Zr1 C2 2.545(4) . ?
Zr1 B4 2.549(5) . ?
Zr1 C26 2.553(4) . ?
Zr1 C28 2.579(4) . ?
Zr1 B5 2.593(5) . ?
Zr1 C27 2.650(4) . ?
Zr1 C1 2.661(4) . ?
Si1 C23 1.858(5) . ?
Si1 C24 1.865(5) . ?
Si1 C25 1.870(6) . ?
Si1 C22 1.892(4) . ?
Si2 C32 1.848(6) . ?
Si2 C33 1.856(6) . ?
Si2 C31 1.862(5) . ?
Si2 C27 1.881(4) . ?
Si3 C36 1.859(5) . ?
Si3 C37 1.859(5) . ?
Si3 C38 1.870(6) . ?
Si3 C30 1.887(4) . ?
N1 C14 1.480(5) . ?
N1 C13 1.481(5) . ?
N1 C12 1.502(5) . ?
C1 C11 1.509(7) . ?
C1 C2 1.594(6) . ?
C1 B5 1.677(7) . ?
C1 B10 1.718(7) . ?
C1 B6 1.754(7) . ?
C2 B3 1.641(7) . ?
C2 B7 1.728(8) . ?
C2 B6 1.729(7) . ?
C11 C12 1.500(7) . ?
C14 C15 1.521(5) . ?
C15 C22 1.340(6) . ?
C15 C16 1.500(6) . ?
C16 C21 1.379(6) . ?
C16 C17 1.381(5) . ?
C17 C18 1.379(6) . ?
C18 C19 1.362(7) . ?
C19 C20 1.361(8) . ?
C20 C21 1.380(7) . ?
C26 C27 1.408(6) . ?
C26 C30 1.424(6) . ?
C27 C28 1.429(5) . ?
C28 C29 1.403(6) . ?
C29 C30 1.421(6) . ?
B3 B7 1.770(7) . ?
B3 B4 1.773(6) . ?
B3 B8 1.782(8) . ?
B4 B5 1.758(8) . ?
B4 B9 1.767(7) . ?
B4 B8 1.771(8) . ?
B5 B9 1.789(9) . ?
B5 B10 1.789(7) . ?
B6 B11 1.758(10) . ?
B6 B10 1.758(7) . ?
B6 B7 1.770(9) . ?
B7 B8 1.768(8) . ?
B7 B11 1.775(8) . ?
B8 B11 1.765(8) . ?
B8 B9 1.796(8) . ?
B9 B10 1.728(9) . ?
B9 B11 1.779(8) . ?
B10 B11 1.766(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Zr1 N1 74.66(12) . . ?
C22 Zr1 B3 94.51(15) . . ?
N1 Zr1 B3 129.52(15) . . ?
C22 Zr1 C29 75.84(13) . . ?
N1 Zr1 C29 112.40(13) . . ?
B3 Zr1 C29 112.14(15) . . ?
C22 Zr1 C30 102.20(13) . . ?
N1 Zr1 C30 139.10(13) . . ?
B3 Zr1 C30 91.23(15) . . ?
C29 Zr1 C30 32.67(13) . . ?
C22 Zr1 C2 81.57(14) . . ?
N1 Zr1 C2 91.09(14) . . ?
B3 Zr1 C2 38.48(16) . . ?
C29 Zr1 C2 141.08(13) . . ?
C30 Zr1 C2 129.34(14) . . ?
C22 Zr1 B4 136.02(15) . . ?
N1 Zr1 B4 131.16(15) . . ?
B3 Zr1 B4 41.70(15) . . ?
C29 Zr1 B4 112.05(15) . . ?
C30 Zr1 B4 79.70(15) . . ?
C2 Zr1 B4 65.53(15) . . ?
C22 Zr1 C26 128.38(13) . . ?
N1 Zr1 C26 119.94(13) . . ?
B3 Zr1 C26 105.53(16) . . ?
C29 Zr1 C26 52.59(13) . . ?
C30 Zr1 C26 32.51(12) . . ?
C2 Zr1 C26 139.83(15) . . ?
B4 Zr1 C26 74.57(15) . . ?
C22 Zr1 C28 84.01(13) . . ?
N1 Zr1 C28 85.64(13) . . ?
B3 Zr1 C28 143.22(15) . . ?
C29 Zr1 C28 31.91(13) . . ?
C30 Zr1 C28 53.72(13) . . ?
C2 Zr1 C28 165.57(13) . . ?
B4 Zr1 C28 126.37(15) . . ?
C26 Zr1 C28 51.99(14) . . ?
C22 Zr1 B5 141.34(14) . . ?
N1 Zr1 B5 91.41(15) . . ?
B3 Zr1 B5 66.61(17) . . ?
C29 Zr1 B5 141.81(15) . . ?
C30 Zr1 B5 111.22(15) . . ?
C2 Zr1 B5 62.46(14) . . ?
B4 Zr1 B5 39.98(17) . . ?
C26 Zr1 B5 89.96(14) . . ?
C28 Zr1 B5 131.57(14) . . ?
C22 Zr1 C27 115.36(14) . . ?
N1 Zr1 C27 89.93(12) . . ?
B3 Zr1 C27 136.72(15) . . ?
C29 Zr1 C27 52.86(12) . . ?
C30 Zr1 C27 53.79(13) . . ?
C2 Zr1 C27 162.63(12) . . ?
B4 Zr1 C27 101.21(14) . . ?
C26 Zr1 C27 31.32(13) . . ?
C28 Zr1 C27 31.68(12) . . ?
B5 Zr1 C27 100.18(14) . . ?
C22 Zr1 C1 104.50(13) . . ?
N1 Zr1 C1 71.79(14) . . ?
B3 Zr1 C1 63.47(16) . . ?
C29 Zr1 C1 175.59(15) . . ?
C30 Zr1 C1 144.23(15) . . ?
C2 Zr1 C1 35.56(13) . . ?
B4 Zr1 C1 64.57(16) . . ?
C26 Zr1 C1 127.07(13) . . ?
C28 Zr1 C1 152.29(14) . . ?
B5 Zr1 C1 37.18(15) . . ?
C27 Zr1 C1 129.70(12) . . ?
C23 Si1 C24 103.9(3) . . ?
C23 Si1 C25 108.1(3) . . ?
C24 Si1 C25 105.2(3) . . ?
C23 Si1 C22 112.22(19) . . ?
C24 Si1 C22 118.0(2) . . ?
C25 Si1 C22 108.9(2) . . ?
C32 Si2 C33 112.9(3) . . ?
C32 Si2 C31 107.7(3) . . ?
C33 Si2 C31 107.7(3) . . ?
C32 Si2 C27 111.6(2) . . ?
C33 Si2 C27 111.5(2) . . ?
C31 Si2 C27 104.9(2) . . ?
C36 Si3 C37 108.3(3) . . ?
C36 Si3 C38 107.7(3) . . ?
C37 Si3 C38 108.8(3) . . ?
C36 Si3 C30 120.6(2) . . ?
C37 Si3 C30 104.8(2) . . ?
C38 Si3 C30 106.1(2) . . ?
C14 N1 C13 109.0(4) . . ?
C14 N1 C12 106.9(3) . . ?
C13 N1 C12 108.1(3) . . ?
C14 N1 Zr1 106.0(2) . . ?
C13 N1 Zr1 116.6(2) . . ?
C12 N1 Zr1 109.8(3) . . ?
C11 C1 C2 120.5(4) . . ?
C11 C1 B5 124.6(4) . . ?
C2 C1 B5 109.1(4) . . ?
C11 C1 B10 115.6(4) . . ?
C2 C1 B10 109.4(4) . . ?
B5 C1 B10 63.6(3) . . ?
C11 C1 B6 110.4(4) . . ?
C2 C1 B6 62.0(3) . . ?
B5 C1 B6 113.6(4) . . ?
B10 C1 B6 60.8(3) . . ?
C11 C1 Zr1 106.9(3) . . ?
C2 C1 Zr1 68.2(2) . . ?
B5 C1 Zr1 69.2(2) . . ?
B10 C1 Zr1 128.7(3) . . ?
B6 C1 Zr1 128.0(3) . . ?
C1 C2 B3 112.0(3) . . ?
C1 C2 B7 113.3(4) . . ?
B3 C2 B7 63.3(3) . . ?
C1 C2 B6 63.6(3) . . ?
B3 C2 B6 114.1(4) . . ?
B7 C2 B6 61.6(3) . . ?
C1 C2 Zr1 76.2(2) . . ?
B3 C2 Zr1 66.7(2) . . ?
B7 C2 Zr1 128.8(3) . . ?
B6 C2 Zr1 137.0(3) . . ?
C12 C11 C1 112.6(4) . . ?
C11 C12 N1 112.4(4) . . ?
N1 C14 C15 112.3(4) . . ?
C22 C15 C16 128.0(3) . . ?
C22 C15 C14 122.8(4) . . ?
C16 C15 C14 108.9(4) . . ?
C21 C16 C17 117.1(4) . . ?
C21 C16 C15 119.1(4) . . ?
C17 C16 C15 123.6(4) . . ?
C18 C17 C16 121.3(5) . . ?
C19 C18 C17 120.2(5) . . ?
C20 C19 C18 119.9(5) . . ?
C19 C20 C21 119.9(5) . . ?
C16 C21 C20 121.6(5) . . ?
C15 C22 Si1 121.7(3) . . ?
C15 C22 Zr1 109.2(3) . . ?
Si1 C22 Zr1 128.7(2) . . ?
C27 C26 C30 112.0(4) . . ?
C27 C26 Zr1 78.1(2) . . ?
C30 C26 Zr1 73.0(2) . . ?
C26 C27 C28 104.9(4) . . ?
C26 C27 Si2 121.2(3) . . ?
C28 C27 Si2 129.7(3) . . ?
C26 C27 Zr1 70.5(2) . . ?
C28 C27 Zr1 71.4(2) . . ?
Si2 C27 Zr1 139.77(19) . . ?
C29 C28 C27 108.9(4) . . ?
C29 C28 Zr1 71.7(2) . . ?
C27 C28 Zr1 76.9(2) . . ?
C28 C29 C30 109.8(3) . . ?
C28 C29 Zr1 76.4(2) . . ?
C30 C29 Zr1 74.2(2) . . ?
C29 C30 C26 104.3(4) . . ?
C29 C30 Si3 127.9(3) . . ?
C26 C30 Si3 123.7(3) . . ?
C29 C30 Zr1 73.1(2) . . ?
C26 C30 Zr1 74.5(2) . . ?
Si3 C30 Zr1 134.4(2) . . ?
C2 B3 B7 60.7(3) . . ?
C2 B3 B4 107.7(4) . . ?
B7 B3 B4 109.3(3) . . ?
C2 B3 B8 106.4(4) . . ?
B7 B3 B8 59.7(3) . . ?
B4 B3 B8 59.8(3) . . ?
C2 B3 Zr1 74.9(3) . . ?
B7 B3 Zr1 134.3(4) . . ?
B4 B3 Zr1 73.0(2) . . ?
B8 B3 Zr1 131.0(3) . . ?
B5 B4 B9 61.0(3) . . ?
B5 B4 B8 108.3(4) . . ?
B9 B4 B8 61.0(3) . . ?
B5 B4 B3 102.7(4) . . ?
B9 B4 B3 106.9(4) . . ?
B8 B4 B3 60.4(3) . . ?
B5 B4 Zr1 71.4(3) . . ?
B9 B4 Zr1 128.8(4) . . ?
B8 B4 Zr1 124.1(3) . . ?
B3 B4 Zr1 65.3(2) . . ?
C1 B5 B4 108.3(3) . . ?
C1 B5 B9 105.2(4) . . ?
B4 B5 B9 59.8(3) . . ?
C1 B5 B10 59.3(3) . . ?
B4 B5 B10 106.8(4) . . ?
B9 B5 B10 57.8(3) . . ?
C1 B5 Zr1 73.6(2) . . ?
B4 B5 Zr1 68.6(2) . . ?
B9 B5 Zr1 125.2(3) . . ?
B10 B5 Zr1 128.9(3) . . ?
C2 B6 C1 54.4(3) . . ?
C2 B6 B11 104.4(4) . . ?
C1 B6 B11 105.2(4) . . ?
C2 B6 B10 101.7(3) . . ?
C1 B6 B10 58.6(3) . . ?
B11 B6 B10 60.3(4) . . ?
C2 B6 B7 59.2(3) . . ?
C1 B6 B7 103.9(4) . . ?
B11 B6 B7 60.4(4) . . ?
B10 B6 B7 107.7(5) . . ?
C2 B7 B8 103.3(4) . . ?
C2 B7 B6 59.2(3) . . ?
B8 B7 B6 107.5(4) . . ?
C2 B7 B3 55.9(3) . . ?
B8 B7 B3 60.5(3) . . ?
B6 B7 B3 106.1(4) . . ?
C2 B7 B11 103.7(4) . . ?
B8 B7 B11 59.7(3) . . ?
B6 B7 B11 59.5(4) . . ?
B3 B7 B11 106.8(4) . . ?
B11 B8 B7 60.3(3) . . ?
B11 B8 B4 108.7(4) . . ?
B7 B8 B4 109.5(4) . . ?
B11 B8 B3 106.7(4) . . ?
B7 B8 B3 59.8(3) . . ?
B4 B8 B3 59.9(3) . . ?
B11 B8 B9 59.9(3) . . ?
B7 B8 B9 107.8(5) . . ?
B4 B8 B9 59.4(3) . . ?
B3 B8 B9 105.3(4) . . ?
B10 B9 B4 109.2(4) . . ?
B10 B9 B11 60.5(4) . . ?
B4 B9 B11 108.3(4) . . ?
B10 B9 B5 61.1(3) . . ?
B4 B9 B5 59.3(3) . . ?
B11 B9 B5 108.4(5) . . ?
B10 B9 B8 107.2(4) . . ?
B4 B9 B8 59.6(3) . . ?
B11 B9 B8 59.2(3) . . ?
B5 B9 B8 105.9(4) . . ?
C1 B10 B9 106.1(4) . . ?
C1 B10 B6 60.6(3) . . ?
B9 B10 B6 109.7(4) . . ?
C1 B10 B11 106.4(4) . . ?
B9 B10 B11 61.2(4) . . ?
B6 B10 B11 59.8(4) . . ?
C1 B10 B5 57.1(3) . . ?
B9 B10 B5 61.1(3) . . ?
B6 B10 B5 108.1(4) . . ?
B11 B10 B5 108.9(4) . . ?
B6 B11 B8 108.2(4) . . ?
B6 B11 B10 59.8(4) . . ?
B8 B11 B10 106.9(4) . . ?
B6 B11 B7 60.1(4) . . ?
B8 B11 B7 59.9(3) . . ?
B10 B11 B7 107.1(5) . . ?
B6 B11 B9 107.4(5) . . ?
B8 B11 B9 60.9(3) . . ?
B10 B11 B9 58.4(3) . . ?
B7 B11 B9 108.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_2f
_database_code_depnum_ccdc_archive 'CCDC 1041221'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H58 B9 N Si3 Zr'
_chemical_formula_weight         657.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   18.3707(15)
_cell_length_b                   10.6144(10)
_cell_length_c                   20.4646(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.754(2)
_cell_angle_gamma                90.00
_cell_volume                     3594.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    962
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.92

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825497
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19074
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6332
_reflns_number_gt                4561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0583P)²+1.3867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6332
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.50842(2) 0.48056(3) 0.76748(2) 0.02498(13) Uani 1 1 d . . .
N1 N 0.40996(17) 0.3366(3) 0.76506(17) 0.0323(8) Uani 1 1 d . . .
Si1 Si 0.63336(7) 0.48282(11) 0.97086(6) 0.0354(3) Uani 1 1 d . . .
Si2 Si 0.46991(7) 0.26810(12) 0.57850(6) 0.0416(3) Uani 1 1 d . . .
Si3 Si 0.72644(7) 0.57374(13) 0.77045(7) 0.0463(3) Uani 1 1 d . . .
C1 C 0.3755(2) 0.6106(4) 0.7426(2) 0.0337(9) Uani 1 1 d . . .
C2 C 0.4485(2) 0.6543(3) 0.8160(2) 0.0333(9) Uani 1 1 d . . .
H2 H 0.4561 0.6078 0.8667 0.040 Uiso 1 1 calc R . .
C11 C 0.3148(2) 0.5154(4) 0.7444(2) 0.0432(11) Uani 1 1 d . . .
H11A H 0.2809 0.5560 0.7637 0.052 Uiso 1 1 calc R . .
H11B H 0.2802 0.4889 0.6952 0.052 Uiso 1 1 calc R . .
C12 C 0.3534(2) 0.4010(4) 0.7895(2) 0.0380(10) Uani 1 1 d . . .
H12A H 0.3830 0.4259 0.8399 0.046 Uiso 1 1 calc R . .
H12B H 0.3116 0.3423 0.7864 0.046 Uiso 1 1 calc R . .
C13 C 0.3605(2) 0.2734(4) 0.6947(2) 0.0459(11) Uani 1 1 d . . .
H13A H 0.3226 0.2173 0.7003 0.069 Uiso 1 1 calc R . .
H13B H 0.3952 0.2264 0.6796 0.069 Uiso 1 1 calc R . .
H13C H 0.3316 0.3358 0.6587 0.069 Uiso 1 1 calc R . .
C14 C 0.4533(2) 0.2382(4) 0.8205(2) 0.0373(10) Uani 1 1 d . . .
H14A H 0.4747 0.1751 0.7992 0.045 Uiso 1 1 calc R . .
H14B H 0.4151 0.1968 0.8346 0.045 Uiso 1 1 calc R . .
C15 C 0.5215(2) 0.2919(4) 0.8872(2) 0.0348(9) Uani 1 1 d . . .
C16 C 0.5508(3) 0.1929(4) 0.9473(2) 0.0471(11) Uani 1 1 d . . .
H16A H 0.5053 0.1433 0.9449 0.057 Uiso 1 1 calc R . .
H16B H 0.5752 0.2340 0.9943 0.057 Uiso 1 1 calc R . .
C17 C 0.6132(3) 0.1059(4) 0.9386(3) 0.0538(12) Uani 1 1 d . . .
H17A H 0.5882 0.0663 0.8913 0.065 Uiso 1 1 calc R . .
H17B H 0.6578 0.1569 0.9403 0.065 Uiso 1 1 calc R . .
C18 C 0.6466(3) 0.0037(4) 0.9961(3) 0.0713(16) Uani 1 1 d . . .
H18A H 0.6778 0.0423 1.0431 0.086 Uiso 1 1 calc R . .
H18B H 0.6022 -0.0421 0.9985 0.086 Uiso 1 1 calc R . .
C19 C 0.6999(3) -0.0874(5) 0.9794(3) 0.087(2) Uani 1 1 d . . .
H19A H 0.7200 -0.1509 1.0164 0.130 Uiso 1 1 calc R . .
H19B H 0.7445 -0.0424 0.9780 0.130 Uiso 1 1 calc R . .
H19C H 0.6690 -0.1264 0.9332 0.130 Uiso 1 1 calc R . .
C20 C 0.5533(2) 0.4068(4) 0.8868(2) 0.0292(9) Uani 1 1 d . . .
C21 C 0.7231(2) 0.5311(5) 0.9560(2) 0.0551(13) Uani 1 1 d . . .
H21A H 0.7053 0.5790 0.9120 0.083 Uiso 1 1 calc R . .
H21B H 0.7513 0.4573 0.9523 0.083 Uiso 1 1 calc R . .
H21C H 0.7586 0.5816 0.9961 0.083 Uiso 1 1 calc R . .
C22 C 0.6811(3) 0.3898(5) 1.0581(2) 0.0645(14) Uani 1 1 d . . .
H22A H 0.6398 0.3607 1.0712 0.097 Uiso 1 1 calc R . .
H22B H 0.7183 0.4427 1.0960 0.097 Uiso 1 1 calc R . .
H22C H 0.7096 0.3189 1.0514 0.097 Uiso 1 1 calc R . .
C23 C 0.5905(3) 0.6231(4) 0.9969(2) 0.0470(11) Uani 1 1 d . . .
H23A H 0.5645 0.6770 0.9555 0.070 Uiso 1 1 calc R . .
H23B H 0.6332 0.6684 1.0349 0.070 Uiso 1 1 calc R . .
H23C H 0.5516 0.5959 1.0136 0.070 Uiso 1 1 calc R . .
C24 C 0.5719(2) 0.4550(4) 0.6793(2) 0.0324(9) Uani 1 1 d . . .
H24A H 0.5624 0.5132 0.6392 0.039 Uiso 1 1 calc R . .
C25 C 0.5308(2) 0.3398(3) 0.6709(2) 0.0306(9) Uani 1 1 d . . .
C26 C 0.5696(2) 0.2802(3) 0.7398(2) 0.0299(9) Uani 1 1 d . . .
H26A H 0.5589 0.1940 0.7504 0.036 Uiso 1 1 calc R . .
C27 C 0.6329(2) 0.3566(4) 0.7872(2) 0.0319(9) Uani 1 1 d . . .
H27A H 0.6744 0.3299 0.8347 0.038 Uiso 1 1 calc R . .
C28 C 0.6364(2) 0.4685(4) 0.7501(2) 0.0324(9) Uani 1 1 d . . .
C29 C 0.5348(3) 0.2841(5) 0.5297(3) 0.0732(16) Uani 1 1 d . . .
H29A H 0.5451 0.3716 0.5254 0.110 Uiso 1 1 calc R . .
H29B H 0.5077 0.2476 0.4823 0.110 Uiso 1 1 calc R . .
H29C H 0.5851 0.2411 0.5565 0.110 Uiso 1 1 calc R . .
C30 C 0.4500(3) 0.0982(4) 0.5865(3) 0.0623(14) Uani 1 1 d . . .
H30A H 0.4194 0.0635 0.5390 0.093 Uiso 1 1 calc R . .
H30B H 0.4198 0.0895 0.6146 0.093 Uiso 1 1 calc R . .
H30C H 0.5004 0.0541 0.6101 0.093 Uiso 1 1 calc R . .
C31 C 0.3732(3) 0.3527(5) 0.5244(3) 0.0707(16) Uani 1 1 d . . .
H31A H 0.3843 0.4401 0.5206 0.106 Uiso 1 1 calc R . .
H31B H 0.3383 0.3451 0.5480 0.106 Uiso 1 1 calc R . .
H31C H 0.3474 0.3164 0.4768 0.106 Uiso 1 1 calc R . .
C32 C 0.7268(3) 0.7335(4) 0.8076(3) 0.0595(14) Uani 1 1 d . . .
H32A H 0.6793 0.7784 0.7756 0.089 Uiso 1 1 calc R . .
H32B H 0.7740 0.7784 0.8119 0.089 Uiso 1 1 calc R . .
H32C H 0.7273 0.7262 0.8545 0.089 Uiso 1 1 calc R . .
C33 C 0.7276(4) 0.5937(6) 0.6802(3) 0.0791(18) Uani 1 1 d . . .
H33A H 0.6801 0.6387 0.6482 0.119 Uiso 1 1 calc R . .
H33B H 0.7284 0.5124 0.6600 0.119 Uiso 1 1 calc R . .
H33C H 0.7748 0.6402 0.6860 0.119 Uiso 1 1 calc R . .
C34 C 0.8194(3) 0.4873(5) 0.8337(3) 0.0682(16) Uani 1 1 d . . .
H34A H 0.8183 0.4771 0.8799 0.102 Uiso 1 1 calc R . .
H34B H 0.8665 0.5344 0.8398 0.102 Uiso 1 1 calc R . .
H34C H 0.8209 0.4059 0.8138 0.102 Uiso 1 1 calc R . .
B3 B 0.5268(3) 0.7029(4) 0.8027(3) 0.0358(11) Uani 1 1 d . . .
H3 H 0.5899 0.6940 0.8436 0.043 Uiso 1 1 calc R . .
B4 B 0.4990(3) 0.6971(4) 0.7088(3) 0.0374(11) Uani 1 1 d . . .
H4 H 0.5402 0.6897 0.6829 0.045 Uiso 1 1 calc R . .
B5 B 0.4011(3) 0.6272(4) 0.6743(3) 0.0365(11) Uani 1 1 d . . .
H5 H 0.3768 0.5653 0.6265 0.044 Uiso 1 1 calc R . .
B6 B 0.3663(3) 0.7528(5) 0.7805(3) 0.0435(12) Uani 1 1 d . . .
H6 H 0.3237 0.7712 0.8040 0.052 Uiso 1 1 calc R . .
B7 B 0.4646(3) 0.8154(5) 0.8200(3) 0.0454(13) Uani 1 1 d . . .
H7 H 0.4866 0.8739 0.8692 0.055 Uiso 1 1 calc R . .
B8 B 0.4941(3) 0.8422(5) 0.7487(3) 0.0447(13) Uani 1 1 d . . .
H8 H 0.5349 0.9201 0.7516 0.054 Uiso 1 1 calc R . .
B9 B 0.4116(3) 0.7925(5) 0.6652(3) 0.0468(13) Uani 1 1 d . . .
H9 H 0.3973 0.8372 0.6125 0.056 Uiso 1 1 calc R . .
B10 B 0.3348(3) 0.7372(5) 0.6864(3) 0.0473(13) Uani 1 1 d . . .
H10 H 0.2708 0.7455 0.6476 0.057 Uiso 1 1 calc R . .
B11 B 0.3923(3) 0.8701(5) 0.7340(3) 0.0507(14) Uani 1 1 d . . .
H11 H 0.3669 0.9657 0.7266 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C20 2.347(4) . ?
Zr1 N1 2.352(3) . ?
Zr1 B3 2.448(5) . ?
Zr1 C27 2.514(3) . ?
Zr1 C28 2.529(4) . ?
Zr1 C24 2.553(4) . ?
Zr1 C2 2.560(4) . ?
Zr1 B4 2.564(5) . ?
Zr1 C26 2.580(4) . ?
Zr1 B5 2.584(4) . ?
Zr1 C25 2.648(4) . ?
Zr1 C1 2.653(4) . ?
N1 C13 1.487(5) . ?
N1 C14 1.493(5) . ?
N1 C12 1.500(5) . ?
Si1 C23 1.867(4) . ?
Si1 C21 1.872(4) . ?
Si1 C22 1.890(5) . ?
Si1 C20 1.890(4) . ?
Si2 C30 1.861(5) . ?
Si2 C31 1.865(5) . ?
Si2 C29 1.865(5) . ?
Si2 C25 1.889(4) . ?
Si3 C32 1.857(5) . ?
Si3 C33 1.869(5) . ?
Si3 C34 1.874(5) . ?
Si3 C28 1.886(4) . ?
C1 C11 1.518(5) . ?
C1 C2 1.588(5) . ?
C1 B5 1.664(6) . ?
C1 B10 1.714(6) . ?
C1 B6 1.740(6) . ?
C2 B3 1.659(6) . ?
C2 B6 1.717(6) . ?
C2 B7 1.731(6) . ?
C11 C12 1.504(6) . ?
C14 C15 1.508(5) . ?
C15 C20 1.354(5) . ?
C15 C16 1.527(5) . ?
C16 C17 1.541(6) . ?
C17 C18 1.520(6) . ?
C18 C19 1.517(7) . ?
C24 C25 1.408(5) . ?
C24 C28 1.426(5) . ?
C25 C26 1.423(5) . ?
C26 C27 1.403(5) . ?
C27 C28 1.427(5) . ?
B3 B4 1.761(7) . ?
B3 B8 1.786(6) . ?
B3 B7 1.791(7) . ?
B4 B8 1.764(7) . ?
B4 B9 1.776(6) . ?
B4 B5 1.784(7) . ?
B5 B10 1.779(7) . ?
B5 B9 1.784(7) . ?
B6 B11 1.753(8) . ?
B6 B7 1.757(7) . ?
B6 B10 1.761(7) . ?
B7 B11 1.779(7) . ?
B7 B8 1.785(7) . ?
B8 B11 1.786(7) . ?
B8 B9 1.801(7) . ?
B9 B10 1.748(8) . ?
B9 B11 1.795(7) . ?
B10 B11 1.778(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Zr1 N1 74.00(12) . . ?
C20 Zr1 B3 94.26(15) . . ?
N1 Zr1 B3 129.72(13) . . ?
C20 Zr1 C27 76.95(12) . . ?
N1 Zr1 C27 107.50(12) . . ?
B3 Zr1 C27 117.26(14) . . ?
C20 Zr1 C28 101.62(12) . . ?
N1 Zr1 C28 135.86(12) . . ?
B3 Zr1 C28 94.15(14) . . ?
C27 Zr1 C28 32.86(12) . . ?
C20 Zr1 C24 129.66(12) . . ?
N1 Zr1 C24 119.96(11) . . ?
B3 Zr1 C24 105.28(14) . . ?
C27 Zr1 C24 52.79(12) . . ?
C28 Zr1 C24 32.59(12) . . ?
C20 Zr1 C2 81.50(13) . . ?
N1 Zr1 C2 91.13(12) . . ?
B3 Zr1 C2 38.62(14) . . ?
C27 Zr1 C2 146.03(12) . . ?
C28 Zr1 C2 132.37(12) . . ?
C24 Zr1 C2 139.17(13) . . ?
C20 Zr1 B4 135.09(15) . . ?
N1 Zr1 B4 132.68(13) . . ?
B3 Zr1 B4 41.08(16) . . ?
C27 Zr1 B4 114.59(14) . . ?
C28 Zr1 B4 81.79(14) . . ?
C24 Zr1 B4 73.91(14) . . ?
C2 Zr1 B4 65.36(14) . . ?
C20 Zr1 C26 87.91(12) . . ?
N1 Zr1 C26 82.19(11) . . ?
B3 Zr1 C26 147.32(14) . . ?
C27 Zr1 C26 31.94(11) . . ?
C28 Zr1 C26 53.67(12) . . ?
C24 Zr1 C26 51.78(12) . . ?
C2 Zr1 C26 168.73(12) . . ?
B4 Zr1 C26 125.68(14) . . ?
C20 Zr1 B5 141.17(14) . . ?
N1 Zr1 B5 92.43(13) . . ?
B3 Zr1 B5 66.41(15) . . ?
C27 Zr1 B5 141.55(14) . . ?
C28 Zr1 B5 112.64(14) . . ?
C24 Zr1 B5 88.81(14) . . ?
C2 Zr1 B5 62.18(14) . . ?
B4 Zr1 B5 40.55(15) . . ?
C26 Zr1 B5 126.88(14) . . ?
C20 Zr1 C25 119.35(12) . . ?
N1 Zr1 C25 89.14(11) . . ?
B3 Zr1 C25 135.84(14) . . ?
C27 Zr1 C25 53.10(12) . . ?
C28 Zr1 C25 53.96(12) . . ?
C24 Zr1 C25 31.35(11) . . ?
C2 Zr1 C25 158.22(12) . . ?
B4 Zr1 C25 99.03(14) . . ?
C26 Zr1 C25 31.56(11) . . ?
B5 Zr1 C25 96.05(14) . . ?
C20 Zr1 C1 104.57(12) . . ?
N1 Zr1 C1 72.48(11) . . ?
B3 Zr1 C1 63.44(13) . . ?
C27 Zr1 C1 178.35(12) . . ?
C28 Zr1 C1 146.41(12) . . ?
C24 Zr1 C1 125.73(12) . . ?
C2 Zr1 C1 35.41(11) . . ?
B4 Zr1 C1 64.82(14) . . ?
C26 Zr1 C1 146.97(12) . . ?
B5 Zr1 C1 37.02(13) . . ?
C25 Zr1 C1 125.30(12) . . ?
C13 N1 C14 108.7(3) . . ?
C13 N1 C12 107.9(3) . . ?
C14 N1 C12 106.4(3) . . ?
C13 N1 Zr1 117.0(2) . . ?
C14 N1 Zr1 106.7(2) . . ?
C12 N1 Zr1 109.5(2) . . ?
C23 Si1 C21 109.8(2) . . ?
C23 Si1 C22 103.1(2) . . ?
C21 Si1 C22 102.5(2) . . ?
C23 Si1 C20 110.00(18) . . ?
C21 Si1 C20 111.15(19) . . ?
C22 Si1 C20 119.7(2) . . ?
C30 Si2 C31 110.2(2) . . ?
C30 Si2 C29 109.3(2) . . ?
C31 Si2 C29 107.7(3) . . ?
C30 Si2 C25 110.8(2) . . ?
C31 Si2 C25 113.4(2) . . ?
C29 Si2 C25 105.1(2) . . ?
C32 Si3 C33 107.6(2) . . ?
C32 Si3 C34 108.9(2) . . ?
C33 Si3 C34 109.9(3) . . ?
C32 Si3 C28 118.5(2) . . ?
C33 Si3 C28 103.6(2) . . ?
C34 Si3 C28 108.1(2) . . ?
C11 C1 C2 119.9(3) . . ?
C11 C1 B5 124.8(3) . . ?
C2 C1 B5 109.5(3) . . ?
C11 C1 B10 115.3(3) . . ?
C2 C1 B10 110.4(3) . . ?
B5 C1 B10 63.5(3) . . ?
C11 C1 B6 110.6(3) . . ?
C2 C1 B6 61.9(2) . . ?
B5 C1 B6 113.6(3) . . ?
B10 C1 B6 61.3(3) . . ?
C11 C1 Zr1 105.9(2) . . ?
C2 C1 Zr1 69.07(18) . . ?
B5 C1 Zr1 69.23(19) . . ?
B10 C1 Zr1 129.3(3) . . ?
B6 C1 Zr1 128.7(2) . . ?
C1 C2 B3 111.7(3) . . ?
C1 C2 B6 63.4(2) . . ?
B3 C2 B6 114.0(3) . . ?
C1 C2 B7 112.9(3) . . ?
B3 C2 B7 63.7(3) . . ?
B6 C2 B7 61.3(3) . . ?
C1 C2 Zr1 75.52(19) . . ?
B3 C2 Zr1 67.0(2) . . ?
B6 C2 Zr1 136.2(3) . . ?
B7 C2 Zr1 129.5(3) . . ?
C12 C11 C1 113.4(3) . . ?
N1 C12 C11 111.9(3) . . ?
N1 C14 C15 112.5(3) . . ?
C20 C15 C14 121.8(3) . . ?
C20 C15 C16 128.5(4) . . ?
C14 C15 C16 109.4(3) . . ?
C15 C16 C17 109.8(3) . . ?
C18 C17 C16 114.1(4) . . ?
C19 C18 C17 111.3(5) . . ?
C15 C20 Si1 123.1(3) . . ?
C15 C20 Zr1 110.4(3) . . ?
Si1 C20 Zr1 125.95(18) . . ?
C25 C24 C28 112.1(3) . . ?
C25 C24 Zr1 78.0(2) . . ?
C28 C24 Zr1 72.8(2) . . ?
C24 C25 C26 104.7(3) . . ?
C24 C25 Si2 121.7(3) . . ?
C26 C25 Si2 129.6(3) . . ?
C24 C25 Zr1 70.6(2) . . ?
C26 C25 Zr1 71.6(2) . . ?
Si2 C25 Zr1 139.33(18) . . ?
C27 C26 C25 109.7(3) . . ?
C27 C26 Zr1 71.4(2) . . ?
C25 C26 Zr1 76.8(2) . . ?
C26 C27 C28 109.2(3) . . ?
C26 C27 Zr1 76.6(2) . . ?
C28 C27 Zr1 74.1(2) . . ?
C24 C28 C27 104.3(3) . . ?
C24 C28 Si3 123.0(3) . . ?
C27 C28 Si3 127.9(3) . . ?
C24 C28 Zr1 74.7(2) . . ?
C27 C28 Zr1 73.0(2) . . ?
Si3 C28 Zr1 135.97(19) . . ?
C2 B3 B4 107.9(3) . . ?
C2 B3 B8 106.1(3) . . ?
B4 B3 B8 59.6(3) . . ?
C2 B3 B7 60.1(3) . . ?
B4 B3 B7 109.4(3) . . ?
B8 B3 B7 59.9(3) . . ?
C2 B3 Zr1 74.3(2) . . ?
B4 B3 Zr1 73.0(2) . . ?
B8 B3 Zr1 130.5(3) . . ?
B7 B3 Zr1 133.1(3) . . ?
B3 B4 B8 60.9(3) . . ?
B3 B4 B9 107.4(4) . . ?
B8 B4 B9 61.2(3) . . ?
B3 B4 B5 102.1(3) . . ?
B8 B4 B5 107.5(3) . . ?
B9 B4 B5 60.2(3) . . ?
B3 B4 Zr1 65.9(2) . . ?
B8 B4 Zr1 124.9(3) . . ?
B9 B4 Zr1 127.5(3) . . ?
B5 B4 Zr1 70.3(2) . . ?
C1 B5 B10 59.6(3) . . ?
C1 B5 B4 108.4(3) . . ?
B10 B5 B4 107.8(3) . . ?
C1 B5 B9 106.0(3) . . ?
B10 B5 B9 58.8(3) . . ?
B4 B5 B9 59.7(3) . . ?
C1 B5 Zr1 73.8(2) . . ?
B10 B5 Zr1 129.9(3) . . ?
B4 B5 Zr1 69.1(2) . . ?
B9 B5 Zr1 125.9(3) . . ?
C2 B6 C1 54.7(2) . . ?
C2 B6 B11 105.4(3) . . ?
C1 B6 B11 105.8(4) . . ?
C2 B6 B7 59.8(3) . . ?
C1 B6 B7 104.7(3) . . ?
B11 B6 B7 60.9(3) . . ?
C2 B6 B10 102.5(3) . . ?
C1 B6 B10 58.6(3) . . ?
B11 B6 B10 60.8(3) . . ?
B7 B6 B10 108.8(4) . . ?
C2 B7 B6 59.0(3) . . ?
C2 B7 B11 103.7(3) . . ?
B6 B7 B11 59.4(3) . . ?
C2 B7 B8 103.1(3) . . ?
B6 B7 B8 107.5(4) . . ?
B11 B7 B8 60.1(3) . . ?
C2 B7 B3 56.2(2) . . ?
B6 B7 B3 105.9(3) . . ?
B11 B7 B3 106.8(4) . . ?
B8 B7 B3 59.9(3) . . ?
B4 B8 B7 109.5(4) . . ?
B4 B8 B11 109.1(4) . . ?
B7 B8 B11 59.8(3) . . ?
B4 B8 B3 59.5(3) . . ?
B7 B8 B3 60.2(3) . . ?
B11 B8 B3 106.7(4) . . ?
B4 B8 B9 59.7(3) . . ?
B7 B8 B9 107.4(4) . . ?
B11 B8 B9 60.1(3) . . ?
B3 B8 B9 105.2(3) . . ?
B10 B9 B4 109.5(3) . . ?
B10 B9 B5 60.5(3) . . ?
B4 B9 B5 60.1(3) . . ?
B10 B9 B11 60.2(3) . . ?
B4 B9 B11 108.1(4) . . ?
B5 B9 B11 107.5(4) . . ?
B10 B9 B8 107.4(4) . . ?
B4 B9 B8 59.1(3) . . ?
B5 B9 B8 105.9(3) . . ?
B11 B9 B8 59.5(3) . . ?
C1 B10 B9 105.4(3) . . ?
C1 B10 B6 60.1(3) . . ?
B9 B10 B6 108.8(4) . . ?
C1 B10 B11 105.8(3) . . ?
B9 B10 B11 61.2(3) . . ?
B6 B10 B11 59.4(3) . . ?
C1 B10 B5 56.9(2) . . ?
B9 B10 B5 60.8(3) . . ?
B6 B10 B5 107.1(3) . . ?
B11 B10 B5 108.5(4) . . ?
B6 B11 B10 59.8(3) . . ?
B6 B11 B7 59.6(3) . . ?
B10 B11 B7 107.1(4) . . ?
B6 B11 B8 107.6(3) . . ?
B10 B11 B8 106.8(3) . . ?
B7 B11 B8 60.1(3) . . ?
B6 B11 B9 107.0(4) . . ?
B10 B11 B9 58.6(3) . . ?
B7 B11 B9 108.0(3) . . ?
B8 B11 B9 60.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1041222'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H46 B9 N Si2 Zr'
_chemical_formula_weight         605.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.7196(14)
_cell_length_b                   17.942(2)
_cell_length_c                   16.946(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.343(4)
_cell_angle_gamma                90.00
_cell_volume                     3239.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20343
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5635
_reflns_number_gt                4938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0601P)²+37.5175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0004(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5635
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.37971(5) 0.14045(3) 0.27207(3) 0.0129(2) Uani 1 1 d . . .
N1 N 0.4371(5) 0.1425(3) 0.4116(3) 0.0174(11) Uani 1 1 d . . .
Si1 Si 0.27645(17) -0.01273(10) 0.10566(10) 0.0209(4) Uani 1 1 d . . .
Si2 Si 0.72395(16) 0.16191(10) 0.20721(11) 0.0201(4) Uani 1 1 d . . .
B3 B 0.2055(6) 0.2023(4) 0.1919(4) 0.0172(14) Uani 1 1 d . . .
H3 H 0.1618 0.1509 0.1634 0.021 Uiso 1 1 calc R . .
B4 B 0.3470(6) 0.2411(4) 0.1667(4) 0.0181(14) Uani 1 1 d . . .
H4 H 0.4024 0.2203 0.1188 0.022 Uiso 1 1 calc R . .
B5 B 0.4147(6) 0.2808(4) 0.2571(4) 0.0169(14) Uani 1 1 d . . .
H5 H 0.5184 0.2845 0.2747 0.020 Uiso 1 1 calc R . .
B6 B 0.1732(7) 0.3207(4) 0.2998(4) 0.0201(15) Uani 1 1 d . . .
H6 H 0.1153 0.3463 0.3438 0.024 Uiso 1 1 calc R . .
B7 B 0.1033(6) 0.2769(4) 0.2127(4) 0.0168(14) Uani 1 1 d . . .
H7 H -0.0011 0.2735 0.1984 0.020 Uiso 1 1 calc R . .
B8 B 0.2050(7) 0.2885(4) 0.1380(4) 0.0198(15) Uani 1 1 d . . .
H8 H 0.1671 0.2936 0.0739 0.024 Uiso 1 1 calc R . .
B9 B 0.3394(6) 0.3385(4) 0.1803(4) 0.0172(14) Uani 1 1 d . . .
H9 H 0.3930 0.3774 0.1448 0.021 Uiso 1 1 calc R . .
B10 B 0.3191(7) 0.3582(4) 0.2802(4) 0.0212(15) Uani 1 1 d . . .
H10 H 0.3589 0.4095 0.3111 0.025 Uiso 1 1 calc R . .
B11 B 0.1878(7) 0.3618(4) 0.2070(4) 0.0227(15) Uani 1 1 d . . .
H11 H 0.1401 0.4155 0.1887 0.027 Uiso 1 1 calc R . .
C1 C 0.3120(5) 0.2715(3) 0.3231(3) 0.0159(12) Uani 1 1 d . . .
C2 C 0.1921(5) 0.2268(3) 0.2854(4) 0.0171(13) Uani 1 1 d . . .
C11 C 0.3504(6) 0.2708(4) 0.4133(3) 0.0212(14) Uani 1 1 d . . .
H11A H 0.4350 0.2932 0.4243 0.025 Uiso 1 1 calc R . .
H11B H 0.2911 0.3024 0.4393 0.025 Uiso 1 1 calc R . .
C12 C 0.3523(6) 0.1944(3) 0.4494(3) 0.0185(13) Uani 1 1 d . . .
H12A H 0.3806 0.1981 0.5069 0.022 Uiso 1 1 calc R . .
H12B H 0.2661 0.1738 0.4434 0.022 Uiso 1 1 calc R . .
C13 C 0.5683(6) 0.1615(4) 0.4413(4) 0.0199(13) Uani 1 1 d . . .
H13A H 0.5785 0.1603 0.4995 0.030 Uiso 1 1 calc R . .
H13B H 0.5879 0.2116 0.4232 0.030 Uiso 1 1 calc R . .
H13C H 0.6253 0.1253 0.4210 0.030 Uiso 1 1 calc R . .
C14 C 0.4070(6) 0.0663(3) 0.4403(4) 0.0173(13) Uani 1 1 d . . .
H14A H 0.4059 0.0672 0.4987 0.021 Uiso 1 1 calc R . .
H14B H 0.4727 0.0307 0.4279 0.021 Uiso 1 1 calc R . .
C15 C 0.2817(6) 0.0411(3) 0.4013(3) 0.0165(13) Uani 1 1 d . . .
C16 C 0.2428(6) 0.0654(3) 0.3285(4) 0.0191(13) Uani 1 1 d . . .
H16A H 0.1633 0.0931 0.3304 0.023 Uiso 1 1 calc R . .
H16B H 0.2242 0.0216 0.2936 0.023 Uiso 1 1 calc R . .
C21 C 0.5613(6) 0.0501(3) 0.2775(4) 0.0191(13) Uani 1 1 d . . .
H21A H 0.6221 0.0393 0.3252 0.023 Uiso 1 1 calc R . .
C22 C 0.4550(6) 0.0081(3) 0.2521(3) 0.0164(12) Uani 1 1 d . . .
H22A H 0.4266 -0.0367 0.2803 0.020 Uiso 1 1 calc R . .
C23 C 0.4022(6) 0.0323(3) 0.1758(4) 0.0185(13) Uani 1 1 d . . .
C24 C 0.4827(5) 0.0904(3) 0.1555(4) 0.0178(13) Uani 1 1 d . . .
H24A H 0.4769 0.1148 0.1022 0.021 Uiso 1 1 calc R . .
C25 C 0.5793(5) 0.1036(3) 0.2166(4) 0.0174(13) Uani 1 1 d . . .
C26 C 0.3511(7) -0.0975(4) 0.0676(4) 0.0295(16) Uani 1 1 d . . .
H26A H 0.3753 -0.1317 0.1117 0.044 Uiso 1 1 calc R . .
H26B H 0.4258 -0.0830 0.0428 0.044 Uiso 1 1 calc R . .
H26C H 0.2913 -0.1224 0.0282 0.044 Uiso 1 1 calc R . .
C27 C 0.1374(7) -0.0418(4) 0.1546(4) 0.0338(17) Uani 1 1 d . . .
H27A H 0.1640 -0.0759 0.1984 0.051 Uiso 1 1 calc R . .
H27B H 0.0771 -0.0671 0.1159 0.051 Uiso 1 1 calc R . .
H27C H 0.0978 0.0022 0.1753 0.051 Uiso 1 1 calc R . .
C28 C 0.2301(8) 0.0524(5) 0.0215(4) 0.0373(18) Uani 1 1 d . . .
H28A H 0.1644 0.0292 -0.0154 0.056 Uiso 1 1 calc R . .
H28B H 0.3033 0.0632 -0.0065 0.056 Uiso 1 1 calc R . .
H28C H 0.1981 0.0988 0.0421 0.056 Uiso 1 1 calc R . .
C29 C 0.6860(6) 0.2308(4) 0.1267(4) 0.0258(15) Uani 1 1 d . . .
H29A H 0.7601 0.2614 0.1210 0.039 Uiso 1 1 calc R . .
H29B H 0.6171 0.2627 0.1398 0.039 Uiso 1 1 calc R . .
H29C H 0.6608 0.2046 0.0767 0.039 Uiso 1 1 calc R . .
C30 C 0.7829(6) 0.2114(4) 0.3004(4) 0.0272(15) Uani 1 1 d . . .
H30A H 0.8575 0.2405 0.2918 0.041 Uiso 1 1 calc R . .
H30B H 0.8046 0.1749 0.3428 0.041 Uiso 1 1 calc R . .
H30C H 0.7175 0.2449 0.3159 0.041 Uiso 1 1 calc R . .
C31 C 0.8455(6) 0.0958(4) 0.1803(5) 0.0316(16) Uani 1 1 d . . .
H31A H 0.9232 0.1231 0.1745 0.047 Uiso 1 1 calc R . .
H31B H 0.8160 0.0712 0.1300 0.047 Uiso 1 1 calc R . .
H31C H 0.8614 0.0582 0.2221 0.047 Uiso 1 1 calc R . .
C41 C 0.2104(6) -0.0115(3) 0.4482(4) 0.0174(13) Uani 1 1 d . . .
C42 C 0.1581(6) -0.0763(4) 0.4122(4) 0.0227(14) Uani 1 1 d . . .
H42A H 0.1711 -0.0876 0.3590 0.027 Uiso 1 1 calc R . .
C43 C 0.0873(6) -0.1241(4) 0.4538(4) 0.0215(14) Uani 1 1 d . . .
H43A H 0.0528 -0.1681 0.4290 0.026 Uiso 1 1 calc R . .
C44 C 0.0666(6) -0.1081(4) 0.5312(4) 0.0219(14) Uani 1 1 d . . .
H44A H 0.0168 -0.1406 0.5590 0.026 Uiso 1 1 calc R . .
C45 C 0.1186(6) -0.0450(4) 0.5680(4) 0.0213(14) Uani 1 1 d . . .
H45A H 0.1048 -0.0341 0.6212 0.026 Uiso 1 1 calc R . .
C46 C 0.1911(6) 0.0029(3) 0.5272(4) 0.0195(13) Uani 1 1 d . . .
H46A H 0.2279 0.0458 0.5531 0.023 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C16 2.278(6) . ?
Zr1 N1 2.377(5) . ?
Zr1 B3 2.451(7) . ?
Zr1 C25 2.518(6) . ?
Zr1 C21 2.528(6) . ?
Zr1 C24 2.532(6) . ?
Zr1 B4 2.537(7) . ?
Zr1 C22 2.542(6) . ?
Zr1 B5 2.563(7) . ?
Zr1 C23 2.564(6) . ?
Zr1 C2 2.569(6) . ?
Zr1 C1 2.634(6) . ?
N1 C13 1.480(8) . ?
N1 C12 1.494(8) . ?
N1 C14 1.499(8) . ?
Si1 C27 1.859(7) . ?
Si1 C26 1.867(7) . ?
Si1 C28 1.868(7) . ?
Si1 C23 1.878(7) . ?
Si2 C29 1.852(7) . ?
Si2 C31 1.855(7) . ?
Si2 C30 1.861(7) . ?
Si2 C25 1.892(6) . ?
B3 C2 1.666(9) . ?
B3 B4 1.764(9) . ?
B3 B7 1.790(10) . ?
B3 B8 1.796(10) . ?
B3 H3 1.1200 . ?
B4 B8 1.764(10) . ?
B4 B9 1.765(10) . ?
B4 B5 1.771(10) . ?
B4 H4 1.1200 . ?
B5 C1 1.663(8) . ?
B5 B9 1.784(10) . ?
B5 B10 1.795(10) . ?
B5 H5 1.1200 . ?
B6 C2 1.716(9) . ?
B6 C1 1.737(9) . ?
B6 B11 1.759(10) . ?
B6 B7 1.764(10) . ?
B6 B10 1.769(10) . ?
B6 H6 1.1200 . ?
B7 C2 1.725(8) . ?
B7 B8 1.772(9) . ?
B7 B11 1.780(10) . ?
B7 H7 1.1200 . ?
B8 B9 1.779(10) . ?
B8 B11 1.783(11) . ?
B8 H8 1.1200 . ?
B9 B10 1.767(10) . ?
B9 B11 1.785(10) . ?
B9 H9 1.1200 . ?
B10 C1 1.723(9) . ?
B10 B11 1.771(10) . ?
B10 H10 1.1200 . ?
B11 H11 1.1200 . ?
C1 C11 1.540(8) . ?
C1 C2 1.587(8) . ?
C11 C12 1.500(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.500(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.332(8) . ?
C15 C41 1.497(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C22 1.394(9) . ?
C21 C25 1.437(9) . ?
C21 H21A 1.0000 . ?
C22 C23 1.421(8) . ?
C22 H22A 1.0000 . ?
C23 C24 1.420(9) . ?
C24 C25 1.401(9) . ?
C24 H24A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 C42 1.400(9) . ?
C41 C46 1.400(9) . ?
C42 C43 1.388(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.381(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.393(9) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Zr1 N1 72.5(2) . . ?
C16 Zr1 B3 90.8(2) . . ?
N1 Zr1 B3 130.0(2) . . ?
C16 Zr1 C25 127.9(2) . . ?
N1 Zr1 C25 103.76(18) . . ?
B3 Zr1 C25 122.6(2) . . ?
C16 Zr1 C21 97.8(2) . . ?
N1 Zr1 C21 81.97(18) . . ?
B3 Zr1 C21 147.9(2) . . ?
C25 Zr1 C21 33.1(2) . . ?
C16 Zr1 C24 118.3(2) . . ?
N1 Zr1 C24 133.98(18) . . ?
B3 Zr1 C24 95.7(2) . . ?
C25 Zr1 C24 32.2(2) . . ?
C21 Zr1 C24 53.14(19) . . ?
C16 Zr1 B4 132.1(2) . . ?
N1 Zr1 B4 133.6(2) . . ?
B3 Zr1 B4 41.4(2) . . ?
C25 Zr1 B4 88.9(2) . . ?
C21 Zr1 B4 121.9(2) . . ?
C24 Zr1 B4 75.0(2) . . ?
C16 Zr1 C22 74.5(2) . . ?
N1 Zr1 C22 95.50(18) . . ?
B3 Zr1 C22 125.6(2) . . ?
C25 Zr1 C22 53.8(2) . . ?
C21 Zr1 C22 31.9(2) . . ?
C24 Zr1 C22 52.61(19) . . ?
B4 Zr1 C22 126.3(2) . . ?
C16 Zr1 B5 136.9(2) . . ?
N1 Zr1 B5 93.4(2) . . ?
B3 Zr1 B5 67.1(2) . . ?
C25 Zr1 B5 94.6(2) . . ?
C21 Zr1 B5 120.9(2) . . ?
C24 Zr1 B5 100.9(2) . . ?
B4 Zr1 B5 40.6(2) . . ?
C22 Zr1 B5 148.5(2) . . ?
C16 Zr1 C23 86.0(2) . . ?
N1 Zr1 C23 127.78(19) . . ?
B3 Zr1 C23 96.3(2) . . ?
C25 Zr1 C23 54.6(2) . . ?
C21 Zr1 C23 53.93(19) . . ?
C24 Zr1 C23 32.3(2) . . ?
B4 Zr1 C23 96.1(2) . . ?
C22 Zr1 C23 32.31(19) . . ?
B5 Zr1 C23 130.9(2) . . ?
C16 Zr1 C2 76.9(2) . . ?
N1 Zr1 C2 91.28(18) . . ?
B3 Zr1 C2 38.7(2) . . ?
C25 Zr1 C2 153.7(2) . . ?
C21 Zr1 C2 172.45(19) . . ?
C24 Zr1 C2 134.09(19) . . ?
B4 Zr1 C2 65.4(2) . . ?
C22 Zr1 C2 147.0(2) . . ?
B5 Zr1 C2 62.6(2) . . ?
C23 Zr1 C2 129.97(19) . . ?
C16 Zr1 C1 100.14(19) . . ?
N1 Zr1 C1 73.17(18) . . ?
B3 Zr1 C1 63.7(2) . . ?
C25 Zr1 C1 129.26(19) . . ?
C21 Zr1 C1 143.11(19) . . ?
C24 Zr1 C1 137.06(19) . . ?
B4 Zr1 C1 64.8(2) . . ?
C22 Zr1 C1 168.58(18) . . ?
B5 Zr1 C1 37.28(19) . . ?
C23 Zr1 C1 158.90(19) . . ?
C2 Zr1 C1 35.49(19) . . ?
C13 N1 C12 108.1(5) . . ?
C13 N1 C14 109.3(5) . . ?
C12 N1 C14 105.5(4) . . ?
C13 N1 Zr1 118.3(4) . . ?
C12 N1 Zr1 109.4(3) . . ?
C14 N1 Zr1 105.5(4) . . ?
C27 Si1 C26 108.7(3) . . ?
C27 Si1 C28 110.9(4) . . ?
C26 Si1 C28 109.5(3) . . ?
C27 Si1 C23 113.2(3) . . ?
C26 Si1 C23 105.3(3) . . ?
C28 Si1 C23 109.0(3) . . ?
C29 Si2 C31 110.4(3) . . ?
C29 Si2 C30 109.5(3) . . ?
C31 Si2 C30 109.4(3) . . ?
C29 Si2 C25 108.4(3) . . ?
C31 Si2 C25 105.8(3) . . ?
C30 Si2 C25 113.4(3) . . ?
C2 B3 B4 107.0(5) . . ?
C2 B3 B7 59.7(4) . . ?
B4 B3 B7 108.3(5) . . ?
C2 B3 B8 105.1(5) . . ?
B4 B3 B8 59.4(4) . . ?
B7 B3 B8 59.2(4) . . ?
C2 B3 Zr1 74.5(3) . . ?
B4 B3 Zr1 71.9(3) . . ?
B7 B3 Zr1 132.5(4) . . ?
B8 B3 Zr1 129.1(4) . . ?
C2 B3 H3 123.6 . . ?
B4 B3 H3 123.4 . . ?
B7 B3 H3 117.8 . . ?
B8 B3 H3 120.8 . . ?
Zr1 B3 H3 97.1 . . ?
B8 B4 B3 61.2(4) . . ?
B8 B4 B9 60.6(4) . . ?
B3 B4 B9 107.8(5) . . ?
B8 B4 B5 107.7(5) . . ?
B3 B4 B5 103.3(5) . . ?
B9 B4 B5 60.6(4) . . ?
B8 B4 Zr1 125.8(4) . . ?
B3 B4 Zr1 66.7(3) . . ?
B9 B4 Zr1 128.1(4) . . ?
B5 B4 Zr1 70.5(3) . . ?
B8 B4 H4 118.1 . . ?
B3 B4 H4 125.6 . . ?
B9 B4 H4 117.4 . . ?
B5 B4 H4 124.1 . . ?
Zr1 B4 H4 103.3 . . ?
C1 B5 B4 107.6(5) . . ?
C1 B5 B9 105.6(5) . . ?
B4 B5 B9 59.5(4) . . ?
C1 B5 B10 59.6(4) . . ?
B4 B5 B10 108.1(5) . . ?
B9 B5 B10 59.2(4) . . ?
C1 B5 Zr1 73.7(3) . . ?
B4 B5 Zr1 68.9(3) . . ?
B9 B5 Zr1 125.6(4) . . ?
B10 B5 Zr1 130.2(4) . . ?
C1 B5 H5 122.5 . . ?
B4 B5 H5 123.7 . . ?
B9 B5 H5 121.1 . . ?
B10 B5 H5 118.0 . . ?
Zr1 B5 H5 100.5 . . ?
C2 B6 C1 54.7(3) . . ?
C2 B6 B11 105.1(5) . . ?
C1 B6 B11 104.9(5) . . ?
C2 B6 B7 59.4(4) . . ?
C1 B6 B7 103.8(5) . . ?
B11 B6 B7 60.7(4) . . ?
C2 B6 B10 103.1(5) . . ?
C1 B6 B10 58.9(4) . . ?
B11 B6 B10 60.3(4) . . ?
B7 B6 B10 108.4(5) . . ?
C2 B6 H6 125.5 . . ?
C1 B6 H6 125.5 . . ?
B11 B6 H6 122.2 . . ?
B7 B6 H6 121.6 . . ?
B10 B6 H6 122.3 . . ?
C2 B7 B6 58.9(4) . . ?
C2 B7 B8 103.7(5) . . ?
B6 B7 B8 107.9(5) . . ?
C2 B7 B11 103.9(5) . . ?
B6 B7 B11 59.5(4) . . ?
B8 B7 B11 60.3(4) . . ?
C2 B7 B3 56.6(3) . . ?
B6 B7 B3 106.6(5) . . ?
B8 B7 B3 60.5(4) . . ?
B11 B7 B3 107.6(5) . . ?
C2 B7 H7 125.8 . . ?
B6 B7 H7 121.8 . . ?
B8 B7 H7 122.1 . . ?
B11 B7 H7 122.5 . . ?
B3 B7 H7 122.4 . . ?
B4 B8 B7 109.1(5) . . ?
B4 B8 B9 59.7(4) . . ?
B7 B8 B9 107.8(5) . . ?
B4 B8 B11 108.8(5) . . ?
B7 B8 B11 60.1(4) . . ?
B9 B8 B11 60.1(4) . . ?
B4 B8 B3 59.4(4) . . ?
B7 B8 B3 60.2(4) . . ?
B9 B8 B3 105.8(5) . . ?
B11 B8 B3 107.2(5) . . ?
B4 B8 H8 121.1 . . ?
B7 B8 H8 121.1 . . ?
B9 B8 H8 122.6 . . ?
B11 B8 H8 121.5 . . ?
B3 B8 H8 123.0 . . ?
B4 B9 B10 109.6(5) . . ?
B4 B9 B8 59.7(4) . . ?
B10 B9 B8 107.9(5) . . ?
B4 B9 B5 59.9(4) . . ?
B10 B9 B5 60.7(4) . . ?
B8 B9 B5 106.4(5) . . ?
B4 B9 B11 108.7(5) . . ?
B10 B9 B11 59.8(4) . . ?
B8 B9 B11 60.1(4) . . ?
B5 B9 B11 107.6(5) . . ?
B4 B9 H9 120.9 . . ?
B10 B9 H9 120.9 . . ?
B8 B9 H9 122.6 . . ?
B5 B9 H9 122.4 . . ?
B11 B9 H9 121.7 . . ?
C1 B10 B9 103.8(5) . . ?
C1 B10 B6 59.7(4) . . ?
B9 B10 B6 108.0(5) . . ?
C1 B10 B11 105.0(5) . . ?
B9 B10 B11 60.6(4) . . ?
B6 B10 B11 59.6(4) . . ?
C1 B10 B5 56.4(4) . . ?
B9 B10 B5 60.1(4) . . ?
B6 B10 B5 106.5(5) . . ?
B11 B10 B5 107.7(5) . . ?
C1 B10 H10 125.3 . . ?
B9 B10 H10 122.2 . . ?
B6 B10 H10 121.6 . . ?
B11 B10 H10 122.0 . . ?
B5 B10 H10 122.8 . . ?
B6 B11 B10 60.1(4) . . ?
B6 B11 B7 59.8(4) . . ?
B10 B11 B7 107.6(5) . . ?
B6 B11 B8 107.6(5) . . ?
B10 B11 B8 107.5(5) . . ?
B7 B11 B8 59.7(4) . . ?
B6 B11 B9 107.6(5) . . ?
B10 B11 B9 59.6(4) . . ?
B7 B11 B9 107.3(5) . . ?
B8 B11 B9 59.8(4) . . ?
B6 B11 H11 121.8 . . ?
B10 B11 H11 121.9 . . ?
B7 B11 H11 122.1 . . ?
B8 B11 H11 122.0 . . ?
B9 B11 H11 122.1 . . ?
C11 C1 C2 120.7(5) . . ?
C11 C1 B5 123.0(5) . . ?
C2 C1 B5 110.3(5) . . ?
C11 C1 B10 114.0(5) . . ?
C2 C1 B10 111.0(5) . . ?
B5 C1 B10 64.0(4) . . ?
C11 C1 B6 111.0(5) . . ?
C2 C1 B6 62.0(4) . . ?
B5 C1 B6 114.2(5) . . ?
B10 C1 B6 61.5(4) . . ?
C11 C1 Zr1 105.4(4) . . ?
C2 C1 Zr1 70.0(3) . . ?
B5 C1 Zr1 69.0(3) . . ?
B10 C1 Zr1 129.9(4) . . ?
B6 C1 Zr1 129.7(4) . . ?
C1 C2 B3 111.4(5) . . ?
C1 C2 B6 63.3(4) . . ?
B3 C2 B6 114.7(5) . . ?
C1 C2 B7 112.5(5) . . ?
B3 C2 B7 63.7(4) . . ?
B6 C2 B7 61.7(4) . . ?
C1 C2 Zr1 74.5(3) . . ?
B3 C2 Zr1 66.8(3) . . ?
B6 C2 Zr1 135.3(4) . . ?
B7 C2 Zr1 128.9(4) . . ?
C12 C11 C1 113.7(5) . . ?
C12 C11 H11A 108.8 . . ?
C1 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C11 112.1(5) . . ?
N1 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 110.2(5) . . ?
N1 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C41 124.9(6) . . ?
C16 C15 C14 118.9(6) . . ?
C41 C15 C14 116.1(5) . . ?
C15 C16 Zr1 115.6(5) . . ?
C15 C16 H16A 108.4 . . ?
Zr1 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
Zr1 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C22 C21 C25 108.0(5) . . ?
C22 C21 Zr1 74.6(3) . . ?
C25 C21 Zr1 73.1(3) . . ?
C22 C21 H21A 125.6 . . ?
C25 C21 H21A 125.6 . . ?
Zr1 C21 H21A 125.6 . . ?
C21 C22 C23 110.2(5) . . ?
C21 C22 Zr1 73.5(3) . . ?
C23 C22 Zr1 74.7(3) . . ?
C21 C22 H22A 124.7 . . ?
C23 C22 H22A 124.7 . . ?
Zr1 C22 H22A 124.7 . . ?
C24 C23 C22 104.6(5) . . ?
C24 C23 Si1 125.2(5) . . ?
C22 C23 Si1 129.1(5) . . ?
C24 C23 Zr1 72.6(3) . . ?
C22 C23 Zr1 73.0(3) . . ?
Si1 C23 Zr1 128.1(3) . . ?
C25 C24 C23 111.4(5) . . ?
C25 C24 Zr1 73.3(3) . . ?
C23 C24 Zr1 75.1(3) . . ?
C25 C24 H24A 124.1 . . ?
C23 C24 H24A 124.1 . . ?
Zr1 C24 H24A 124.1 . . ?
C24 C25 C21 105.7(5) . . ?
C24 C25 Si2 125.2(5) . . ?
C21 C25 Si2 127.3(5) . . ?
C24 C25 Zr1 74.4(3) . . ?
C21 C25 Zr1 73.8(3) . . ?
Si2 C25 Zr1 128.7(3) . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C42 C41 C46 118.4(6) . . ?
C42 C41 C15 119.7(5) . . ?
C46 C41 C15 121.9(6) . . ?
C43 C42 C41 120.5(6) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46A 119.7 . . ?
C41 C46 H46A 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Zr1 N1 C13 156.1(5) . . . . ?
B3 Zr1 N1 C13 -128.2(4) . . . . ?
C25 Zr1 N1 C13 30.1(5) . . . . ?
C21 Zr1 N1 C13 55.2(4) . . . . ?
C24 Zr1 N1 C13 43.2(5) . . . . ?
B4 Zr1 N1 C13 -71.8(5) . . . . ?
C22 Zr1 N1 C13 84.2(4) . . . . ?
B5 Zr1 N1 C13 -65.5(4) . . . . ?
C23 Zr1 N1 C13 85.7(5) . . . . ?
C2 Zr1 N1 C13 -128.1(4) . . . . ?
C1 Zr1 N1 C13 -97.2(4) . . . . ?
C16 Zr1 N1 C12 -79.6(4) . . . . ?
B3 Zr1 N1 C12 -3.8(5) . . . . ?
C25 Zr1 N1 C12 154.5(4) . . . . ?
C21 Zr1 N1 C12 179.6(4) . . . . ?
C24 Zr1 N1 C12 167.6(3) . . . . ?
B4 Zr1 N1 C12 52.5(5) . . . . ?
C22 Zr1 N1 C12 -151.4(4) . . . . ?
B5 Zr1 N1 C12 58.9(4) . . . . ?
C23 Zr1 N1 C12 -149.9(4) . . . . ?
C2 Zr1 N1 C12 -3.8(4) . . . . ?
C1 Zr1 N1 C12 27.1(4) . . . . ?
C16 Zr1 N1 C14 33.4(3) . . . . ?
B3 Zr1 N1 C14 109.2(4) . . . . ?
C25 Zr1 N1 C14 -92.5(4) . . . . ?
C21 Zr1 N1 C14 -67.4(4) . . . . ?
C24 Zr1 N1 C14 -79.4(4) . . . . ?
B4 Zr1 N1 C14 165.6(3) . . . . ?
C22 Zr1 N1 C14 -38.4(4) . . . . ?
B5 Zr1 N1 C14 171.9(4) . . . . ?
C23 Zr1 N1 C14 -36.9(4) . . . . ?
C2 Zr1 N1 C14 109.2(4) . . . . ?
C1 Zr1 N1 C14 140.2(4) . . . . ?
C16 Zr1 B3 C2 67.7(3) . . . . ?
N1 Zr1 B3 C2 0.0(4) . . . . ?
C25 Zr1 B3 C2 -154.7(3) . . . . ?
C21 Zr1 B3 C2 173.7(4) . . . . ?
C24 Zr1 B3 C2 -173.8(3) . . . . ?
B4 Zr1 B3 C2 -114.2(5) . . . . ?
C22 Zr1 B3 C2 139.0(3) . . . . ?
B5 Zr1 B3 C2 -74.3(3) . . . . ?
C23 Zr1 B3 C2 153.7(3) . . . . ?
C1 Zr1 B3 C2 -33.3(3) . . . . ?
C16 Zr1 B3 B4 -178.2(3) . . . . ?
N1 Zr1 B3 B4 114.2(3) . . . . ?
C25 Zr1 B3 B4 -40.6(4) . . . . ?
C21 Zr1 B3 B4 -72.2(5) . . . . ?
C24 Zr1 B3 B4 -59.6(3) . . . . ?
C22 Zr1 B3 B4 -106.8(4) . . . . ?
B5 Zr1 B3 B4 39.9(3) . . . . ?
C23 Zr1 B3 B4 -92.1(3) . . . . ?
C2 Zr1 B3 B4 114.2(5) . . . . ?
C1 Zr1 B3 B4 80.9(3) . . . . ?
C16 Zr1 B3 B7 83.3(6) . . . . ?
N1 Zr1 B3 B7 15.7(7) . . . . ?
C25 Zr1 B3 B7 -139.1(5) . . . . ?
C21 Zr1 B3 B7 -170.7(5) . . . . ?
C24 Zr1 B3 B7 -158.1(5) . . . . ?
B4 Zr1 B3 B7 -98.5(6) . . . . ?
C22 Zr1 B3 B7 154.7(5) . . . . ?
B5 Zr1 B3 B7 -58.6(5) . . . . ?
C23 Zr1 B3 B7 169.4(5) . . . . ?
C2 Zr1 B3 B7 15.6(5) . . . . ?
C1 Zr1 B3 B7 -17.7(5) . . . . ?
C16 Zr1 B3 B8 164.7(5) . . . . ?
N1 Zr1 B3 B8 97.1(5) . . . . ?
C25 Zr1 B3 B8 -57.7(6) . . . . ?
C21 Zr1 B3 B8 -89.3(6) . . . . ?
C24 Zr1 B3 B8 -76.7(5) . . . . ?
B4 Zr1 B3 B8 -17.1(5) . . . . ?
C22 Zr1 B3 B8 -123.9(5) . . . . ?
B5 Zr1 B3 B8 22.8(5) . . . . ?
C23 Zr1 B3 B8 -109.2(5) . . . . ?
C2 Zr1 B3 B8 97.0(6) . . . . ?
C1 Zr1 B3 B8 63.8(5) . . . . ?
C2 B3 B4 B8 -97.8(5) . . . . ?
B7 B3 B4 B8 -34.8(5) . . . . ?
Zr1 B3 B4 B8 -164.6(4) . . . . ?
C2 B3 B4 B9 -57.8(6) . . . . ?
B7 B3 B4 B9 5.2(6) . . . . ?
B8 B3 B4 B9 40.0(5) . . . . ?
Zr1 B3 B4 B9 -124.6(4) . . . . ?
C2 B3 B4 B5 5.2(6) . . . . ?
B7 B3 B4 B5 68.2(6) . . . . ?
B8 B3 B4 B5 103.0(5) . . . . ?
Zr1 B3 B4 B5 -61.6(4) . . . . ?
C2 B3 B4 Zr1 66.8(4) . . . . ?
B7 B3 B4 Zr1 129.8(4) . . . . ?
B8 B3 B4 Zr1 164.6(4) . . . . ?
C16 Zr1 B4 B8 19.2(7) . . . . ?
N1 Zr1 B4 B8 -88.4(6) . . . . ?
B3 Zr1 B4 B8 16.7(5) . . . . ?
C25 Zr1 B4 B8 163.5(5) . . . . ?
C21 Zr1 B4 B8 160.1(5) . . . . ?
C24 Zr1 B4 B8 134.0(6) . . . . ?
C22 Zr1 B4 B8 121.7(5) . . . . ?
B5 Zr1 B4 B8 -98.1(6) . . . . ?
C23 Zr1 B4 B8 109.3(5) . . . . ?
C2 Zr1 B4 B8 -22.2(5) . . . . ?
C1 Zr1 B4 B8 -61.4(5) . . . . ?
C16 Zr1 B4 B3 2.5(5) . . . . ?
N1 Zr1 B4 B3 -105.1(4) . . . . ?
C25 Zr1 B4 B3 146.8(3) . . . . ?
C21 Zr1 B4 B3 143.5(3) . . . . ?
C24 Zr1 B4 B3 117.3(3) . . . . ?
C22 Zr1 B4 B3 105.0(3) . . . . ?
B5 Zr1 B4 B3 -114.8(5) . . . . ?
C23 Zr1 B4 B3 92.6(3) . . . . ?
C2 Zr1 B4 B3 -38.8(3) . . . . ?
C1 Zr1 B4 B3 -78.1(3) . . . . ?
C16 Zr1 B4 B9 97.4(5) . . . . ?
N1 Zr1 B4 B9 -10.2(6) . . . . ?
B3 Zr1 B4 B9 94.9(6) . . . . ?
C25 Zr1 B4 B9 -118.3(5) . . . . ?
C21 Zr1 B4 B9 -121.6(5) . . . . ?
C24 Zr1 B4 B9 -147.8(5) . . . . ?
C22 Zr1 B4 B9 -160.1(5) . . . . ?
B5 Zr1 B4 B9 -19.9(4) . . . . ?
C23 Zr1 B4 B9 -172.5(5) . . . . ?
C2 Zr1 B4 B9 56.1(5) . . . . ?
C1 Zr1 B4 B9 16.8(5) . . . . ?
C16 Zr1 B4 B5 117.3(4) . . . . ?
N1 Zr1 B4 B5 9.7(4) . . . . ?
B3 Zr1 B4 B5 114.8(5) . . . . ?
C25 Zr1 B4 B5 -98.4(3) . . . . ?
C21 Zr1 B4 B5 -101.7(3) . . . . ?
C24 Zr1 B4 B5 -127.9(3) . . . . ?
C22 Zr1 B4 B5 -140.1(3) . . . . ?
C23 Zr1 B4 B5 -152.6(3) . . . . ?
C2 Zr1 B4 B5 76.0(3) . . . . ?
C1 Zr1 B4 B5 36.7(3) . . . . ?
B8 B4 B5 C1 58.6(6) . . . . ?
B3 B4 B5 C1 -5.0(6) . . . . ?
B9 B4 B5 C1 98.1(5) . . . . ?
Zr1 B4 B5 C1 -64.0(4) . . . . ?
B8 B4 B5 B9 -39.5(4) . . . . ?
B3 B4 B5 B9 -103.2(5) . . . . ?
Zr1 B4 B5 B9 -162.1(4) . . . . ?
B8 B4 B5 B10 -4.4(6) . . . . ?
B3 B4 B5 B10 -68.0(6) . . . . ?
B9 B4 B5 B10 35.1(5) . . . . ?
Zr1 B4 B5 B10 -127.0(4) . . . . ?
B8 B4 B5 Zr1 122.6(4) . . . . ?
B3 B4 B5 Zr1 58.9(4) . . . . ?
B9 B4 B5 Zr1 162.1(4) . . . . ?
C16 Zr1 B5 C1 11.7(5) . . . . ?
N1 Zr1 B5 C1 -56.2(3) . . . . ?
B3 Zr1 B5 C1 76.2(3) . . . . ?
C25 Zr1 B5 C1 -160.3(3) . . . . ?
C21 Zr1 B5 C1 -138.8(3) . . . . ?
C24 Zr1 B5 C1 167.8(3) . . . . ?
B4 Zr1 B5 C1 116.8(5) . . . . ?
C22 Zr1 B5 C1 -162.4(3) . . . . ?
C23 Zr1 B5 C1 154.1(3) . . . . ?
C2 Zr1 B5 C1 33.5(3) . . . . ?
C16 Zr1 B5 B4 -105.2(4) . . . . ?
N1 Zr1 B5 B4 -173.0(3) . . . . ?
B3 Zr1 B5 B4 -40.7(3) . . . . ?
C25 Zr1 B5 B4 82.9(3) . . . . ?
C21 Zr1 B5 B4 104.4(3) . . . . ?
C24 Zr1 B5 B4 51.0(3) . . . . ?
C22 Zr1 B5 B4 80.8(5) . . . . ?
C23 Zr1 B5 B4 37.3(4) . . . . ?
C2 Zr1 B5 B4 -83.3(3) . . . . ?
C1 Zr1 B5 B4 -116.8(5) . . . . ?
C16 Zr1 B5 B9 -86.1(5) . . . . ?
N1 Zr1 B5 B9 -154.0(5) . . . . ?
B3 Zr1 B5 B9 -21.6(4) . . . . ?
C25 Zr1 B5 B9 101.9(5) . . . . ?
C21 Zr1 B5 B9 123.4(5) . . . . ?
C24 Zr1 B5 B9 70.0(5) . . . . ?
B4 Zr1 B5 B9 19.0(4) . . . . ?
C22 Zr1 B5 B9 99.8(6) . . . . ?
C23 Zr1 B5 B9 56.3(6) . . . . ?
C2 Zr1 B5 B9 -64.3(5) . . . . ?
C1 Zr1 B5 B9 -97.8(6) . . . . ?
C16 Zr1 B5 B10 -8.8(7) . . . . ?
N1 Zr1 B5 B10 -76.7(5) . . . . ?
B3 Zr1 B5 B10 55.7(5) . . . . ?
C25 Zr1 B5 B10 179.2(5) . . . . ?
C21 Zr1 B5 B10 -159.3(5) . . . . ?
C24 Zr1 B5 B10 147.3(5) . . . . ?
B4 Zr1 B5 B10 96.3(6) . . . . ?
C22 Zr1 B5 B10 177.1(4) . . . . ?
C23 Zr1 B5 B10 133.6(5) . . . . ?
C2 Zr1 B5 B10 13.0(5) . . . . ?
C1 Zr1 B5 B10 -20.5(4) . . . . ?
C1 B6 B7 C2 33.3(4) . . . . ?
B11 B6 B7 C2 132.8(5) . . . . ?
B10 B6 B7 C2 94.6(5) . . . . ?
C2 B6 B7 B8 -95.5(5) . . . . ?
C1 B6 B7 B8 -62.2(6) . . . . ?
B11 B6 B7 B8 37.3(5) . . . . ?
B10 B6 B7 B8 -0.8(6) . . . . ?
C2 B6 B7 B11 -132.8(5) . . . . ?
C1 B6 B7 B11 -99.5(5) . . . . ?
B10 B6 B7 B11 -38.2(5) . . . . ?
C2 B6 B7 B3 -31.8(4) . . . . ?
C1 B6 B7 B3 1.5(6) . . . . ?
B11 B6 B7 B3 101.1(5) . . . . ?
B10 B6 B7 B3 62.9(6) . . . . ?
B4 B3 B7 C2 -99.4(5) . . . . ?
B8 B3 B7 C2 -134.3(5) . . . . ?
Zr1 B3 B7 C2 -17.5(5) . . . . ?
C2 B3 B7 B6 32.7(4) . . . . ?
B4 B3 B7 B6 -66.7(6) . . . . ?
B8 B3 B7 B6 -101.6(5) . . . . ?
Zr1 B3 B7 B6 15.2(7) . . . . ?
C2 B3 B7 B8 134.3(5) . . . . ?
B4 B3 B7 B8 34.9(5) . . . . ?
Zr1 B3 B7 B8 116.8(6) . . . . ?
C2 B3 B7 B11 95.3(5) . . . . ?
B4 B3 B7 B11 -4.2(6) . . . . ?
B8 B3 B7 B11 -39.0(5) . . . . ?
Zr1 B3 B7 B11 77.8(6) . . . . ?
B3 B4 B8 B7 35.4(5) . . . . ?
B9 B4 B8 B7 -100.0(5) . . . . ?
B5 B4 B8 B7 -60.4(6) . . . . ?
Zr1 B4 B8 B7 17.9(7) . . . . ?
B3 B4 B8 B9 135.4(5) . . . . ?
B5 B4 B8 B9 39.5(4) . . . . ?
Zr1 B4 B8 B9 117.9(5) . . . . ?
B3 B4 B8 B11 99.3(5) . . . . ?
B9 B4 B8 B11 -36.1(5) . . . . ?
B5 B4 B8 B11 3.5(6) . . . . ?
Zr1 B4 B8 B11 81.8(6) . . . . ?
B9 B4 B8 B3 -135.4(5) . . . . ?
B5 B4 B8 B3 -95.8(5) . . . . ?
Zr1 B4 B8 B3 -17.5(5) . . . . ?
C2 B7 B8 B4 2.9(7) . . . . ?
B6 B7 B8 B4 64.2(6) . . . . ?
B11 B7 B8 B4 101.2(6) . . . . ?
B3 B7 B8 B4 -35.1(5) . . . . ?
C2 B7 B8 B9 -60.4(6) . . . . ?
B6 B7 B8 B9 0.9(6) . . . . ?
B11 B7 B8 B9 37.9(5) . . . . ?
B3 B7 B8 B9 -98.4(5) . . . . ?
C2 B7 B8 B11 -98.3(5) . . . . ?
B6 B7 B8 B11 -37.0(5) . . . . ?
B3 B7 B8 B11 -136.3(5) . . . . ?
C2 B7 B8 B3 38.0(4) . . . . ?
B6 B7 B8 B3 99.3(5) . . . . ?
B11 B7 B8 B3 136.3(5) . . . . ?
C2 B3 B8 B4 101.1(5) . . . . ?
B7 B3 B8 B4 140.9(5) . . . . ?
Zr1 B3 B8 B4 19.0(5) . . . . ?
C2 B3 B8 B7 -39.8(4) . . . . ?
B4 B3 B8 B7 -140.9(5) . . . . ?
Zr1 B3 B8 B7 -121.9(5) . . . . ?
C2 B3 B8 B9 62.0(6) . . . . ?
B4 B3 B8 B9 -39.1(4) . . . . ?
B7 B3 B8 B9 101.8(5) . . . . ?
Zr1 B3 B8 B9 -20.1(7) . . . . ?
C2 B3 B8 B11 -1.0(6) . . . . ?
B4 B3 B8 B11 -102.1(5) . . . . ?
B7 B3 B8 B11 38.8(5) . . . . ?
Zr1 B3 B8 B11 -83.1(6) . . . . ?
B8 B4 B9 B10 99.7(5) . . . . ?
B3 B4 B9 B10 59.4(6) . . . . ?
B5 B4 B9 B10 -36.1(5) . . . . ?
Zr1 B4 B9 B10 -14.5(7) . . . . ?
B3 B4 B9 B8 -40.3(4) . . . . ?
B5 B4 B9 B8 -135.9(5) . . . . ?
Zr1 B4 B9 B8 -114.3(5) . . . . ?
B8 B4 B9 B5 135.9(5) . . . . ?
B3 B4 B9 B5 95.6(5) . . . . ?
Zr1 B4 B9 B5 21.6(5) . . . . ?
B8 B4 B9 B11 36.0(5) . . . . ?
B3 B4 B9 B11 -4.3(6) . . . . ?
B5 B4 B9 B11 -99.9(5) . . . . ?
Zr1 B4 B9 B11 -78.3(6) . . . . ?
B7 B8 B9 B4 102.1(5) . . . . ?
B11 B8 B9 B4 140.0(5) . . . . ?
B3 B8 B9 B4 39.0(4) . . . . ?
B4 B8 B9 B10 -102.7(5) . . . . ?
B7 B8 B9 B10 -0.6(6) . . . . ?
B11 B8 B9 B10 37.3(5) . . . . ?
B3 B8 B9 B10 -63.8(6) . . . . ?
B4 B8 B9 B5 -38.9(4) . . . . ?
B7 B8 B9 B5 63.3(6) . . . . ?
B11 B8 B9 B5 101.1(5) . . . . ?
B3 B8 B9 B5 0.1(6) . . . . ?
B4 B8 B9 B11 -140.0(5) . . . . ?
B7 B8 B9 B11 -37.9(5) . . . . ?
B3 B8 B9 B11 -101.1(5) . . . . ?
C1 B5 B9 B4 -101.5(5) . . . . ?
B10 B5 B9 B4 -140.5(5) . . . . ?
Zr1 B5 B9 B4 -20.7(4) . . . . ?
C1 B5 B9 B10 38.9(5) . . . . ?
B4 B5 B9 B10 140.5(5) . . . . ?
Zr1 B5 B9 B10 119.8(5) . . . . ?
C1 B5 B9 B8 -62.7(6) . . . . ?
B4 B5 B9 B8 38.8(4) . . . . ?
B10 B5 B9 B8 -101.7(5) . . . . ?
Zr1 B5 B9 B8 18.1(6) . . . . ?
C1 B5 B9 B11 0.4(6) . . . . ?
B4 B5 B9 B11 101.9(5) . . . . ?
B10 B5 B9 B11 -38.6(5) . . . . ?
Zr1 B5 B9 B11 81.2(6) . . . . ?
B4 B9 B10 C1 -1.2(6) . . . . ?
B8 B9 B10 C1 62.2(6) . . . . ?
B5 B9 B10 C1 -36.9(4) . . . . ?
B11 B9 B10 C1 99.6(5) . . . . ?
B4 B9 B10 B6 -63.3(6) . . . . ?
B8 B9 B10 B6 0.1(6) . . . . ?
B5 B9 B10 B6 -99.1(5) . . . . ?
B11 B9 B10 B6 37.5(5) . . . . ?
B4 B9 B10 B11 -100.8(5) . . . . ?
B8 B9 B10 B11 -37.4(5) . . . . ?
B5 B9 B10 B11 -136.6(5) . . . . ?
B4 B9 B10 B5 35.8(5) . . . . ?
B8 B9 B10 B5 99.2(5) . . . . ?
B11 B9 B10 B5 136.6(5) . . . . ?
C2 B6 B10 C1 -33.6(4) . . . . ?
B11 B6 B10 C1 -133.7(5) . . . . ?
B7 B6 B10 C1 -95.3(5) . . . . ?
C2 B6 B10 B9 62.2(6) . . . . ?
C1 B6 B10 B9 95.8(5) . . . . ?
B11 B6 B10 B9 -37.9(5) . . . . ?
B7 B6 B10 B9 0.5(6) . . . . ?
C2 B6 B10 B11 100.1(5) . . . . ?
C1 B6 B10 B11 133.7(5) . . . . ?
B7 B6 B10 B11 38.4(5) . . . . ?
C2 B6 B10 B5 -1.0(6) . . . . ?
C1 B6 B10 B5 32.6(4) . . . . ?
B11 B6 B10 B5 -101.1(5) . . . . ?
B7 B6 B10 B5 -62.8(6) . . . . ?
B4 B5 B10 C1 100.2(5) . . . . ?
B9 B5 B10 C1 135.5(5) . . . . ?
Zr1 B5 B10 C1 22.9(5) . . . . ?
C1 B5 B10 B9 -135.5(5) . . . . ?
B4 B5 B10 B9 -35.3(5) . . . . ?
Zr1 B5 B10 B9 -112.6(6) . . . . ?
C1 B5 B10 B6 -33.9(4) . . . . ?
B4 B5 B10 B6 66.3(6) . . . . ?
B9 B5 B10 B6 101.6(5) . . . . ?
Zr1 B5 B10 B6 -11.0(7) . . . . ?
C1 B5 B10 B11 -96.5(5) . . . . ?
B4 B5 B10 B11 3.7(6) . . . . ?
B9 B5 B10 B11 39.0(5) . . . . ?
Zr1 B5 B10 B11 -73.6(6) . . . . ?
C2 B6 B11 B10 -96.6(5) . . . . ?
C1 B6 B11 B10 -39.8(5) . . . . ?
B7 B6 B11 B10 -137.5(5) . . . . ?
C2 B6 B11 B7 40.9(4) . . . . ?
C1 B6 B11 B7 97.7(5) . . . . ?
B10 B6 B11 B7 137.5(5) . . . . ?
C2 B6 B11 B8 3.8(6) . . . . ?
C1 B6 B11 B8 60.7(6) . . . . ?
B7 B6 B11 B8 -37.0(5) . . . . ?
B10 B6 B11 B8 100.5(5) . . . . ?
C2 B6 B11 B9 -59.3(6) . . . . ?
C1 B6 B11 B9 -2.4(7) . . . . ?
B7 B6 B11 B9 -100.1(5) . . . . ?
B10 B6 B11 B9 37.4(5) . . . . ?
C1 B10 B11 B6 40.2(4) . . . . ?
B9 B10 B11 B6 137.9(5) . . . . ?
B5 B10 B11 B6 99.1(5) . . . . ?
C1 B10 B11 B7 2.5(6) . . . . ?
B9 B10 B11 B7 100.1(5) . . . . ?
B6 B10 B11 B7 -37.8(5) . . . . ?
B5 B10 B11 B7 61.4(6) . . . . ?
C1 B10 B11 B8 -60.4(6) . . . . ?
B9 B10 B11 B8 37.2(5) . . . . ?
B6 B10 B11 B8 -100.7(5) . . . . ?
B5 B10 B11 B8 -1.5(7) . . . . ?
C1 B10 B11 B9 -97.6(5) . . . . ?
B6 B10 B11 B9 -137.9(5) . . . . ?
B5 B10 B11 B9 -38.7(5) . . . . ?
C2 B7 B11 B6 -40.3(4) . . . . ?
B8 B7 B11 B6 -138.3(5) . . . . ?
B3 B7 B11 B6 -99.2(5) . . . . ?
C2 B7 B11 B10 -2.4(6) . . . . ?
B6 B7 B11 B10 37.9(5) . . . . ?
B8 B7 B11 B10 -100.4(5) . . . . ?
B3 B7 B11 B10 -61.3(6) . . . . ?
C2 B7 B11 B8 98.0(5) . . . . ?
B6 B7 B11 B8 138.3(5) . . . . ?
B3 B7 B11 B8 39.1(4) . . . . ?
C2 B7 B11 B9 60.4(6) . . . . ?
B6 B7 B11 B9 100.7(5) . . . . ?
B8 B7 B11 B9 -37.6(4) . . . . ?
B3 B7 B11 B9 1.5(6) . . . . ?
B4 B8 B11 B6 -64.6(6) . . . . ?
B7 B8 B11 B6 37.1(5) . . . . ?
B9 B8 B11 B6 -100.5(5) . . . . ?
B3 B8 B11 B6 -1.8(7) . . . . ?
B4 B8 B11 B10 -1.2(7) . . . . ?
B7 B8 B11 B10 100.5(5) . . . . ?
B9 B8 B11 B10 -37.1(5) . . . . ?
B3 B8 B11 B10 61.6(6) . . . . ?
B4 B8 B11 B7 -101.7(5) . . . . ?
B9 B8 B11 B7 -137.6(5) . . . . ?
B3 B8 B11 B7 -38.9(4) . . . . ?
B4 B8 B11 B9 35.9(4) . . . . ?
B7 B8 B11 B9 137.6(5) . . . . ?
B3 B8 B11 B9 98.7(5) . . . . ?
B4 B9 B11 B6 64.7(6) . . . . ?
B10 B9 B11 B6 -37.6(5) . . . . ?
B8 B9 B11 B6 100.5(6) . . . . ?
B5 B9 B11 B6 1.4(7) . . . . ?
B4 B9 B11 B10 102.3(5) . . . . ?
B8 B9 B11 B10 138.2(5) . . . . ?
B5 B9 B11 B10 39.0(5) . . . . ?
B4 B9 B11 B7 1.7(6) . . . . ?
B10 B9 B11 B7 -100.6(5) . . . . ?
B8 B9 B11 B7 37.6(4) . . . . ?
B5 B9 B11 B7 -61.6(6) . . . . ?
B4 B9 B11 B8 -35.9(5) . . . . ?
B10 B9 B11 B8 -138.2(5) . . . . ?
B5 B9 B11 B8 -99.2(5) . . . . ?
B4 B5 C1 C11 156.1(5) . . . . ?
B9 B5 C1 C11 -141.6(6) . . . . ?
B10 B5 C1 C11 -102.9(6) . . . . ?
Zr1 B5 C1 C11 95.2(5) . . . . ?
B4 B5 C1 C2 3.1(7) . . . . ?
B9 B5 C1 C2 65.4(6) . . . . ?
B10 B5 C1 C2 104.1(5) . . . . ?
Zr1 B5 C1 C2 -57.8(4) . . . . ?
B4 B5 C1 B10 -101.1(5) . . . . ?
B9 B5 C1 B10 -38.7(5) . . . . ?
Zr1 B5 C1 B10 -162.0(4) . . . . ?
B4 B5 C1 B6 -64.4(6) . . . . ?
B9 B5 C1 B6 -2.0(7) . . . . ?
B10 B5 C1 B6 36.7(5) . . . . ?
Zr1 B5 C1 B6 -125.3(5) . . . . ?
B4 B5 C1 Zr1 60.9(4) . . . . ?
B9 B5 C1 Zr1 123.3(4) . . . . ?
B10 B5 C1 Zr1 162.0(4) . . . . ?
B9 B10 C1 C11 155.3(5) . . . . ?
B6 B10 C1 C11 -101.8(6) . . . . ?
B11 B10 C1 C11 -142.0(5) . . . . ?
B5 B10 C1 C11 116.5(6) . . . . ?
B9 B10 C1 C2 -64.4(6) . . . . ?
B6 B10 C1 C2 38.6(5) . . . . ?
B11 B10 C1 C2 -1.6(6) . . . . ?
B5 B10 C1 C2 -103.1(5) . . . . ?
B9 B10 C1 B5 38.7(5) . . . . ?
B6 B10 C1 B5 141.7(5) . . . . ?
B11 B10 C1 B5 101.5(5) . . . . ?
B9 B10 C1 B6 -103.0(5) . . . . ?
B11 B10 C1 B6 -40.2(5) . . . . ?
B5 B10 C1 B6 -141.7(5) . . . . ?
B9 B10 C1 Zr1 16.6(7) . . . . ?
B6 B10 C1 Zr1 119.6(5) . . . . ?
B11 B10 C1 Zr1 79.4(6) . . . . ?
B5 B10 C1 Zr1 -22.1(5) . . . . ?
C2 B6 C1 C11 -114.6(5) . . . . ?
B11 B6 C1 C11 147.2(5) . . . . ?
B7 B6 C1 C11 -149.9(5) . . . . ?
B10 B6 C1 C11 106.7(5) . . . . ?
B11 B6 C1 C2 -98.2(5) . . . . ?
B7 B6 C1 C2 -35.3(4) . . . . ?
B10 B6 C1 C2 -138.7(5) . . . . ?
C2 B6 C1 B5 101.1(5) . . . . ?
B11 B6 C1 B5 2.9(7) . . . . ?
B7 B6 C1 B5 65.7(6) . . . . ?
B10 B6 C1 B5 -37.6(5) . . . . ?
C2 B6 C1 B10 138.7(5) . . . . ?
B11 B6 C1 B10 40.5(5) . . . . ?
B7 B6 C1 B10 103.4(5) . . . . ?
C2 B6 C1 Zr1 18.9(4) . . . . ?
B11 B6 C1 Zr1 -79.3(6) . . . . ?
B7 B6 C1 Zr1 -16.4(7) . . . . ?
B10 B6 C1 Zr1 -119.8(5) . . . . ?
C16 Zr1 C1 C11 68.1(4) . . . . ?
N1 Zr1 C1 C11 0.0(4) . . . . ?
B3 Zr1 C1 C11 153.9(4) . . . . ?
C25 Zr1 C1 C11 -94.3(4) . . . . ?
C21 Zr1 C1 C11 -49.8(5) . . . . ?
C24 Zr1 C1 C11 -137.8(4) . . . . ?
B4 Zr1 C1 C11 -159.9(4) . . . . ?
C22 Zr1 C1 C11 7.1(12) . . . . ?
B5 Zr1 C1 C11 -120.0(5) . . . . ?
C23 Zr1 C1 C11 173.5(5) . . . . ?
C2 Zr1 C1 C11 117.6(5) . . . . ?
C16 Zr1 C1 C2 -49.6(3) . . . . ?
N1 Zr1 C1 C2 -117.7(3) . . . . ?
B3 Zr1 C1 C2 36.2(3) . . . . ?
C25 Zr1 C1 C2 148.1(3) . . . . ?
C21 Zr1 C1 C2 -167.4(3) . . . . ?
C24 Zr1 C1 C2 104.6(4) . . . . ?
B4 Zr1 C1 C2 82.4(3) . . . . ?
C22 Zr1 C1 C2 -110.5(9) . . . . ?
B5 Zr1 C1 C2 122.4(5) . . . . ?
C23 Zr1 C1 C2 55.9(6) . . . . ?
C16 Zr1 C1 B5 -171.9(3) . . . . ?
N1 Zr1 C1 B5 119.9(3) . . . . ?
B3 Zr1 C1 B5 -86.2(4) . . . . ?
C25 Zr1 C1 B5 25.7(4) . . . . ?
C21 Zr1 C1 B5 70.2(4) . . . . ?
C24 Zr1 C1 B5 -17.8(4) . . . . ?
B4 Zr1 C1 B5 -40.0(3) . . . . ?
C22 Zr1 C1 B5 127.1(9) . . . . ?
C23 Zr1 C1 B5 -66.5(6) . . . . ?
C2 Zr1 C1 B5 -122.4(5) . . . . ?
C16 Zr1 C1 B10 -150.7(5) . . . . ?
N1 Zr1 C1 B10 141.2(5) . . . . ?
B3 Zr1 C1 B10 -64.9(5) . . . . ?
C25 Zr1 C1 B10 47.0(6) . . . . ?
C21 Zr1 C1 B10 91.5(6) . . . . ?
C24 Zr1 C1 B10 3.5(6) . . . . ?
B4 Zr1 C1 B10 -18.7(5) . . . . ?
C22 Zr1 C1 B10 148.4(8) . . . . ?
B5 Zr1 C1 B10 21.3(5) . . . . ?
C23 Zr1 C1 B10 -45.2(8) . . . . ?
C2 Zr1 C1 B10 -101.1(6) . . . . ?
C16 Zr1 C1 B6 -67.3(5) . . . . ?
N1 Zr1 C1 B6 -135.4(5) . . . . ?
B3 Zr1 C1 B6 18.5(5) . . . . ?
C25 Zr1 C1 B6 130.4(5) . . . . ?
C21 Zr1 C1 B6 174.9(4) . . . . ?
C24 Zr1 C1 B6 86.9(5) . . . . ?
B4 Zr1 C1 B6 64.7(5) . . . . ?
C22 Zr1 C1 B6 -128.2(9) . . . . ?
B5 Zr1 C1 B6 104.7(6) . . . . ?
C23 Zr1 C1 B6 38.2(8) . . . . ?
C2 Zr1 C1 B6 -17.7(4) . . . . ?
C11 C1 C2 B3 -153.3(5) . . . . ?
B5 C1 C2 B3 0.4(7) . . . . ?
B10 C1 C2 B3 69.4(6) . . . . ?
B6 C1 C2 B3 107.8(5) . . . . ?
Zr1 C1 C2 B3 -56.8(4) . . . . ?
C11 C1 C2 B6 98.9(6) . . . . ?
B5 C1 C2 B6 -107.4(5) . . . . ?
B10 C1 C2 B6 -38.4(5) . . . . ?
Zr1 C1 C2 B6 -164.6(4) . . . . ?
C11 C1 C2 B7 137.4(5) . . . . ?
B5 C1 C2 B7 -68.9(6) . . . . ?
B10 C1 C2 B7 0.1(6) . . . . ?
B6 C1 C2 B7 38.5(5) . . . . ?
Zr1 C1 C2 B7 -126.2(4) . . . . ?
C11 C1 C2 Zr1 -96.5(5) . . . . ?
B5 C1 C2 Zr1 57.3(4) . . . . ?
B10 C1 C2 Zr1 126.2(4) . . . . ?
B6 C1 C2 Zr1 164.6(4) . . . . ?
B4 B3 C2 C1 -3.8(6) . . . . ?
B7 B3 C2 C1 -105.4(5) . . . . ?
B8 B3 C2 C1 -65.8(6) . . . . ?
Zr1 B3 C2 C1 61.3(4) . . . . ?
B4 B3 C2 B6 65.7(6) . . . . ?
B7 B3 C2 B6 -35.9(5) . . . . ?
B8 B3 C2 B6 3.7(7) . . . . ?
Zr1 B3 C2 B6 130.8(5) . . . . ?
B4 B3 C2 B7 101.6(5) . . . . ?
B8 B3 C2 B7 39.6(4) . . . . ?
Zr1 B3 C2 B7 166.7(4) . . . . ?
B4 B3 C2 Zr1 -65.1(4) . . . . ?
B7 B3 C2 Zr1 -166.7(4) . . . . ?
B8 B3 C2 Zr1 -127.1(4) . . . . ?
B11 B6 C2 C1 97.8(5) . . . . ?
B7 B6 C2 C1 139.3(5) . . . . ?
B10 B6 C2 C1 35.4(4) . . . . ?
C1 B6 C2 B3 -102.6(5) . . . . ?
B11 B6 C2 B3 -4.9(7) . . . . ?
B7 B6 C2 B3 36.6(5) . . . . ?
B10 B6 C2 B3 -67.2(6) . . . . ?
C1 B6 C2 B7 -139.3(5) . . . . ?
B11 B6 C2 B7 -41.5(5) . . . . ?
B10 B6 C2 B7 -103.8(5) . . . . ?
C1 B6 C2 Zr1 -21.3(5) . . . . ?
B11 B6 C2 Zr1 76.5(6) . . . . ?
B7 B6 C2 Zr1 118.0(6) . . . . ?
B10 B6 C2 Zr1 14.1(7) . . . . ?
B6 B7 C2 C1 -39.2(5) . . . . ?
B8 B7 C2 C1 63.7(6) . . . . ?
B11 B7 C2 C1 1.5(6) . . . . ?
B3 B7 C2 C1 103.6(5) . . . . ?
B6 B7 C2 B3 -142.8(5) . . . . ?
B8 B7 C2 B3 -39.9(5) . . . . ?
B11 B7 C2 B3 -102.2(5) . . . . ?
B8 B7 C2 B6 102.9(5) . . . . ?
B11 B7 C2 B6 40.6(5) . . . . ?
B3 B7 C2 B6 142.8(5) . . . . ?
B6 B7 C2 Zr1 -127.0(5) . . . . ?
B8 B7 C2 Zr1 -24.1(7) . . . . ?
B11 B7 C2 Zr1 -86.4(6) . . . . ?
B3 B7 C2 Zr1 15.8(5) . . . . ?
C16 Zr1 C2 C1 129.7(3) . . . . ?
N1 Zr1 C2 C1 58.0(3) . . . . ?
B3 Zr1 C2 C1 -122.1(5) . . . . ?
C25 Zr1 C2 C1 -67.7(6) . . . . ?
C21 Zr1 C2 C1 84.4(16) . . . . ?
C24 Zr1 C2 C1 -113.4(3) . . . . ?
B4 Zr1 C2 C1 -80.5(3) . . . . ?
C22 Zr1 C2 C1 160.1(3) . . . . ?
B5 Zr1 C2 C1 -35.2(3) . . . . ?
C23 Zr1 C2 C1 -157.1(3) . . . . ?
C16 Zr1 C2 B3 -108.2(4) . . . . ?
N1 Zr1 C2 B3 -180.0(3) . . . . ?
C25 Zr1 C2 B3 54.4(6) . . . . ?
C21 Zr1 C2 B3 -153.5(15) . . . . ?
C24 Zr1 C2 B3 8.7(5) . . . . ?
B4 Zr1 C2 B3 41.6(3) . . . . ?
C22 Zr1 C2 B3 -77.8(5) . . . . ?
B5 Zr1 C2 B3 86.9(4) . . . . ?
C23 Zr1 C2 B3 -35.1(4) . . . . ?
C1 Zr1 C2 B3 122.1(5) . . . . ?
C16 Zr1 C2 B6 149.4(6) . . . . ?
N1 Zr1 C2 B6 77.7(6) . . . . ?
B3 Zr1 C2 B6 -102.4(7) . . . . ?
C25 Zr1 C2 B6 -48.0(8) . . . . ?
C21 Zr1 C2 B6 104.1(16) . . . . ?
C24 Zr1 C2 B6 -93.7(6) . . . . ?
B4 Zr1 C2 B6 -60.8(6) . . . . ?
C22 Zr1 C2 B6 179.8(5) . . . . ?
B5 Zr1 C2 B6 -15.5(5) . . . . ?
C23 Zr1 C2 B6 -137.4(5) . . . . ?
C1 Zr1 C2 B6 19.7(5) . . . . ?
C16 Zr1 C2 B7 -123.6(5) . . . . ?
N1 Zr1 C2 B7 164.7(5) . . . . ?
B3 Zr1 C2 B7 -15.4(5) . . . . ?
C25 Zr1 C2 B7 39.0(8) . . . . ?
C21 Zr1 C2 B7 -168.9(13) . . . . ?
C24 Zr1 C2 B7 -6.7(6) . . . . ?
B4 Zr1 C2 B7 26.2(5) . . . . ?
C22 Zr1 C2 B7 -93.2(6) . . . . ?
B5 Zr1 C2 B7 71.5(5) . . . . ?
C23 Zr1 C2 B7 -50.4(6) . . . . ?
C1 Zr1 C2 B7 106.7(6) . . . . ?
C2 C1 C11 C12 47.7(8) . . . . ?
B5 C1 C11 C12 -102.6(7) . . . . ?
B10 C1 C11 C12 -176.1(5) . . . . ?
B6 C1 C11 C12 116.8(6) . . . . ?
Zr1 C1 C11 C12 -27.8(6) . . . . ?
C13 N1 C12 C11 75.6(6) . . . . ?
C14 N1 C12 C11 -167.6(5) . . . . ?
Zr1 N1 C12 C11 -54.5(6) . . . . ?
C1 C11 C12 N1 56.9(7) . . . . ?
C13 N1 C14 C15 -171.6(5) . . . . ?
C12 N1 C14 C15 72.4(6) . . . . ?
Zr1 N1 C14 C15 -43.4(5) . . . . ?
N1 C14 C15 C16 30.2(7) . . . . ?
N1 C14 C15 C41 -151.0(5) . . . . ?
C41 C15 C16 Zr1 -176.9(4) . . . . ?
C14 C15 C16 Zr1 1.9(7) . . . . ?
N1 Zr1 C16 C15 -20.2(4) . . . . ?
B3 Zr1 C16 C15 -152.2(5) . . . . ?
C25 Zr1 C16 C15 73.9(5) . . . . ?
C21 Zr1 C16 C15 58.8(5) . . . . ?
C24 Zr1 C16 C15 110.9(5) . . . . ?
B4 Zr1 C16 C15 -153.8(4) . . . . ?
C22 Zr1 C16 C15 80.9(5) . . . . ?
B5 Zr1 C16 C15 -95.9(5) . . . . ?
C23 Zr1 C16 C15 111.6(5) . . . . ?
C2 Zr1 C16 C15 -115.8(5) . . . . ?
C1 Zr1 C16 C15 -88.8(5) . . . . ?
C16 Zr1 C21 C22 43.2(4) . . . . ?
N1 Zr1 C21 C22 114.2(4) . . . . ?
B3 Zr1 C21 C22 -60.9(6) . . . . ?
C25 Zr1 C21 C22 -114.8(5) . . . . ?
C24 Zr1 C21 C22 -76.6(4) . . . . ?
B4 Zr1 C21 C22 -108.7(4) . . . . ?
B5 Zr1 C21 C22 -156.7(3) . . . . ?
C23 Zr1 C21 C22 -36.1(3) . . . . ?
C2 Zr1 C21 C22 87.5(16) . . . . ?
C1 Zr1 C21 C22 161.7(3) . . . . ?
C16 Zr1 C21 C25 158.0(4) . . . . ?
N1 Zr1 C21 C25 -131.0(4) . . . . ?
B3 Zr1 C21 C25 53.9(6) . . . . ?
C24 Zr1 C21 C25 38.2(4) . . . . ?
B4 Zr1 C21 C25 6.1(4) . . . . ?
C22 Zr1 C21 C25 114.8(5) . . . . ?
B5 Zr1 C21 C25 -41.9(4) . . . . ?
C23 Zr1 C21 C25 78.7(4) . . . . ?
C2 Zr1 C21 C25 -157.8(14) . . . . ?
C1 Zr1 C21 C25 -83.5(5) . . . . ?
C25 C21 C22 C23 0.3(7) . . . . ?
Zr1 C21 C22 C23 66.2(4) . . . . ?
C25 C21 C22 Zr1 -66.0(4) . . . . ?
C16 Zr1 C22 C21 -135.3(4) . . . . ?
N1 Zr1 C22 C21 -65.2(4) . . . . ?
B3 Zr1 C22 C21 145.2(4) . . . . ?
C25 Zr1 C22 C21 37.9(3) . . . . ?
C24 Zr1 C22 C21 78.4(4) . . . . ?
B4 Zr1 C22 C21 93.4(4) . . . . ?
B5 Zr1 C22 C21 40.5(6) . . . . ?
C23 Zr1 C22 C21 117.1(5) . . . . ?
C2 Zr1 C22 C21 -166.1(4) . . . . ?
C1 Zr1 C22 C21 -72.0(10) . . . . ?
C16 Zr1 C22 C23 107.6(4) . . . . ?
N1 Zr1 C22 C23 177.8(4) . . . . ?
B3 Zr1 C22 C23 28.1(4) . . . . ?
C25 Zr1 C22 C23 -79.2(4) . . . . ?
C21 Zr1 C22 C23 -117.1(5) . . . . ?
C24 Zr1 C22 C23 -38.7(3) . . . . ?
B4 Zr1 C22 C23 -23.7(4) . . . . ?
B5 Zr1 C22 C23 -76.6(5) . . . . ?
C2 Zr1 C22 C23 76.9(5) . . . . ?
C1 Zr1 C22 C23 170.9(8) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
Zr1 C22 C23 C24 66.2(4) . . . . ?
C21 C22 C23 Si1 168.9(4) . . . . ?
Zr1 C22 C23 Si1 -125.6(5) . . . . ?
C21 C22 C23 Zr1 -65.5(4) . . . . ?
C27 Si1 C23 C24 -146.4(5) . . . . ?
C26 Si1 C23 C24 94.9(6) . . . . ?
C28 Si1 C23 C24 -22.5(6) . . . . ?
C27 Si1 C23 C22 47.6(6) . . . . ?
C26 Si1 C23 C22 -71.1(6) . . . . ?
C28 Si1 C23 C22 171.5(5) . . . . ?
C27 Si1 C23 Zr1 -51.5(5) . . . . ?
C26 Si1 C23 Zr1 -170.1(4) . . . . ?
C28 Si1 C23 Zr1 72.5(4) . . . . ?
C16 Zr1 C23 C24 -178.9(4) . . . . ?
N1 Zr1 C23 C24 -114.7(4) . . . . ?
B3 Zr1 C23 C24 90.8(4) . . . . ?
C25 Zr1 C23 C24 -35.2(3) . . . . ?
C21 Zr1 C23 C24 -76.3(4) . . . . ?
B4 Zr1 C23 C24 49.1(4) . . . . ?
C22 Zr1 C23 C24 -111.9(5) . . . . ?
B5 Zr1 C23 C24 25.7(5) . . . . ?
C2 Zr1 C23 C24 111.9(4) . . . . ?
C1 Zr1 C23 C24 73.1(6) . . . . ?
C16 Zr1 C23 C22 -67.0(4) . . . . ?
N1 Zr1 C23 C22 -2.8(4) . . . . ?
B3 Zr1 C23 C22 -157.3(4) . . . . ?
C25 Zr1 C23 C22 76.7(4) . . . . ?
C21 Zr1 C23 C22 35.6(3) . . . . ?
C24 Zr1 C23 C22 111.9(5) . . . . ?
B4 Zr1 C23 C22 161.0(4) . . . . ?
B5 Zr1 C23 C22 137.7(4) . . . . ?
C2 Zr1 C23 C22 -136.2(3) . . . . ?
C1 Zr1 C23 C22 -175.0(5) . . . . ?
C16 Zr1 C23 Si1 59.7(4) . . . . ?
N1 Zr1 C23 Si1 123.9(3) . . . . ?
B3 Zr1 C23 Si1 -30.6(4) . . . . ?
C25 Zr1 C23 Si1 -156.6(5) . . . . ?
C21 Zr1 C23 Si1 162.3(5) . . . . ?
C24 Zr1 C23 Si1 -121.4(6) . . . . ?
B4 Zr1 C23 Si1 -72.3(4) . . . . ?
C22 Zr1 C23 Si1 126.7(6) . . . . ?
B5 Zr1 C23 Si1 -95.6(4) . . . . ?
C2 Zr1 C23 Si1 -9.5(5) . . . . ?
C1 Zr1 C23 Si1 -48.3(7) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
Si1 C23 C24 C25 -170.3(4) . . . . ?
Zr1 C23 C24 C25 65.0(4) . . . . ?
C22 C23 C24 Zr1 -66.5(4) . . . . ?
Si1 C23 C24 Zr1 124.7(4) . . . . ?
C16 Zr1 C24 C25 -117.0(4) . . . . ?
N1 Zr1 C24 C25 -24.4(5) . . . . ?
B3 Zr1 C24 C25 149.0(4) . . . . ?
C21 Zr1 C24 C25 -39.3(4) . . . . ?
B4 Zr1 C24 C25 112.8(4) . . . . ?
C22 Zr1 C24 C25 -79.6(4) . . . . ?
B5 Zr1 C24 C25 81.3(4) . . . . ?
C23 Zr1 C24 C25 -118.2(5) . . . . ?
C2 Zr1 C24 C25 143.6(4) . . . . ?
C1 Zr1 C24 C25 92.1(4) . . . . ?
C16 Zr1 C24 C23 1.2(4) . . . . ?
N1 Zr1 C24 C23 93.9(4) . . . . ?
B3 Zr1 C24 C23 -92.7(4) . . . . ?
C25 Zr1 C24 C23 118.2(5) . . . . ?
C21 Zr1 C24 C23 79.0(4) . . . . ?
B4 Zr1 C24 C23 -128.9(4) . . . . ?
C22 Zr1 C24 C23 38.6(3) . . . . ?
B5 Zr1 C24 C23 -160.5(4) . . . . ?
C2 Zr1 C24 C23 -98.2(4) . . . . ?
C1 Zr1 C24 C23 -149.6(3) . . . . ?
C23 C24 C25 C21 1.7(7) . . . . ?
Zr1 C24 C25 C21 67.8(4) . . . . ?
C23 C24 C25 Si2 167.2(4) . . . . ?
Zr1 C24 C25 Si2 -126.7(5) . . . . ?
C23 C24 C25 Zr1 -66.1(4) . . . . ?
C22 C21 C25 C24 -1.2(6) . . . . ?
Zr1 C21 C25 C24 -68.2(4) . . . . ?
C22 C21 C25 Si2 -166.3(4) . . . . ?
Zr1 C21 C25 Si2 126.7(5) . . . . ?
C22 C21 C25 Zr1 67.0(4) . . . . ?
C29 Si2 C25 C24 25.9(6) . . . . ?
C31 Si2 C25 C24 -92.5(6) . . . . ?
C30 Si2 C25 C24 147.6(5) . . . . ?
C29 Si2 C25 C21 -171.7(5) . . . . ?
C31 Si2 C25 C21 69.9(6) . . . . ?
C30 Si2 C25 C21 -49.9(6) . . . . ?
C29 Si2 C25 Zr1 -72.4(4) . . . . ?
C31 Si2 C25 Zr1 169.2(4) . . . . ?
C30 Si2 C25 Zr1 49.3(5) . . . . ?
C16 Zr1 C25 C24 83.8(4) . . . . ?
N1 Zr1 C25 C24 162.2(4) . . . . ?
B3 Zr1 C25 C24 -37.4(5) . . . . ?
C21 Zr1 C25 C24 111.9(5) . . . . ?
B4 Zr1 C25 C24 -62.9(4) . . . . ?
C22 Zr1 C25 C24 75.5(4) . . . . ?
B5 Zr1 C25 C24 -103.2(4) . . . . ?
C23 Zr1 C25 C24 35.3(4) . . . . ?
C2 Zr1 C25 C24 -74.5(6) . . . . ?
C1 Zr1 C25 C24 -118.5(4) . . . . ?
C16 Zr1 C25 C21 -28.1(5) . . . . ?
N1 Zr1 C25 C21 50.3(4) . . . . ?
B3 Zr1 C25 C21 -149.4(4) . . . . ?
C24 Zr1 C25 C21 -111.9(5) . . . . ?
B4 Zr1 C25 C21 -174.8(4) . . . . ?
C22 Zr1 C25 C21 -36.5(3) . . . . ?
B5 Zr1 C25 C21 144.9(4) . . . . ?
C23 Zr1 C25 C21 -76.6(4) . . . . ?
C2 Zr1 C25 C21 173.5(4) . . . . ?
C1 Zr1 C25 C21 129.6(4) . . . . ?
C16 Zr1 C25 Si2 -153.3(3) . . . . ?
N1 Zr1 C25 Si2 -74.9(4) . . . . ?
B3 Zr1 C25 Si2 85.5(4) . . . . ?
C21 Zr1 C25 Si2 -125.2(6) . . . . ?
C24 Zr1 C25 Si2 122.9(6) . . . . ?
B4 Zr1 C25 Si2 60.0(4) . . . . ?
C22 Zr1 C25 Si2 -161.6(5) . . . . ?
B5 Zr1 C25 Si2 19.7(4) . . . . ?
C23 Zr1 C25 Si2 158.3(5) . . . . ?
C2 Zr1 C25 Si2 48.4(7) . . . . ?
C1 Zr1 C25 Si2 4.5(5) . . . . ?
C16 C15 C41 C42 47.1(9) . . . . ?
C14 C15 C41 C42 -131.7(6) . . . . ?
C16 C15 C41 C46 -131.2(7) . . . . ?
C14 C15 C41 C46 50.0(8) . . . . ?
C46 C41 C42 C43 1.0(9) . . . . ?
C15 C41 C42 C43 -177.3(6) . . . . ?
C41 C42 C43 C44 0.5(9) . . . . ?
C42 C43 C44 C45 -1.2(9) . . . . ?
C43 C44 C45 C46 0.3(9) . . . . ?
C44 C45 C46 C41 1.2(9) . . . . ?
C42 C41 C46 C45 -1.9(9) . . . . ?
C15 C41 C46 C45 176.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1041223'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H50 B9 N Si3 Zr'
_chemical_formula_weight         601.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.055(4)
_cell_length_b                   30.190(9)
_cell_length_c                   10.338(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.929(6)
_cell_angle_gamma                90.00
_cell_volume                     3282.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    974
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711279
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21999
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.99
_reflns_number_total             7855
_reflns_number_gt                5981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0628P)²+0.6499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7855
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.77944(2) 0.119540(7) 0.86695(2) 0.02594(9) Uani 1 1 d . . .
N1 N 0.7019(2) 0.13329(7) 1.0538(2) 0.0341(5) Uani 1 1 d . . .
Si1 Si 1.03590(9) 0.07418(3) 0.68461(9) 0.0474(2) Uani 1 1 d . . .
Si2 Si 1.09857(8) 0.18632(3) 1.13662(10) 0.0509(2) Uani 1 1 d . . .
Si3 Si 0.64238(8) 0.00088(3) 0.80084(9) 0.0405(2) Uani 1 1 d . . .
C1 C 0.5864(2) 0.17365(8) 0.7794(3) 0.0315(5) Uani 1 1 d . . .
C2 C 0.5532(3) 0.12725(8) 0.7034(3) 0.0344(6) Uani 1 1 d . . .
H2 H 0.5064 0.1017 0.7470 0.041 Uiso 1 1 calc R . .
C11 C 0.5429(3) 0.18375(9) 0.9032(3) 0.0401(6) Uani 1 1 d . . .
H11A H 0.5881 0.2096 0.9494 0.048 Uiso 1 1 calc R . .
H11B H 0.4529 0.1909 0.8724 0.048 Uiso 1 1 calc R . .
C12 C 0.5647(3) 0.14586(10) 1.0027(3) 0.0400(6) Uani 1 1 d . . .
H12A H 0.5359 0.1543 1.0789 0.048 Uiso 1 1 calc R . .
H12B H 0.5151 0.1205 0.9587 0.048 Uiso 1 1 calc R . .
C13 C 0.7712(3) 0.16784(10) 1.1511(3) 0.0455(7) Uani 1 1 d . . .
H13A H 0.7330 0.1710 1.2224 0.068 Uiso 1 1 calc R . .
H13B H 0.7667 0.1955 1.1042 0.068 Uiso 1 1 calc R . .
H13C H 0.8585 0.1593 1.1896 0.068 Uiso 1 1 calc R . .
C14 C 0.7086(3) 0.08999(10) 1.1271(3) 0.0419(7) Uani 1 1 d . . .
H14A H 0.6492 0.0903 1.1792 0.050 Uiso 1 1 calc R . .
H14B H 0.7935 0.0860 1.1899 0.050 Uiso 1 1 calc R . .
C15 C 0.6772(3) 0.05217(9) 1.0277(3) 0.0404(7) Uani 1 1 d . . .
H15A H 0.6453 0.0263 1.0538 0.049 Uiso 1 1 calc R . .
C16 C 0.6922(2) 0.05317(9) 0.9038(3) 0.0348(6) Uani 1 1 d . . .
C17 C 0.7522(3) -0.01486(11) 0.7024(4) 0.0570(9) Uani 1 1 d . . .
H17A H 0.8369 -0.0181 0.7634 0.085 Uiso 1 1 calc R . .
H17B H 0.7512 0.0078 0.6370 0.085 Uiso 1 1 calc R . .
H17C H 0.7248 -0.0424 0.6560 0.085 Uiso 1 1 calc R . .
C18 C 0.6429(3) -0.04820(10) 0.9134(4) 0.0602(9) Uani 1 1 d . . .
H18A H 0.7266 -0.0521 0.9761 0.090 Uiso 1 1 calc R . .
H18B H 0.6187 -0.0743 0.8584 0.090 Uiso 1 1 calc R . .
H18C H 0.5837 -0.0432 0.9629 0.090 Uiso 1 1 calc R . .
C19 C 0.4775(3) 0.00724(12) 0.6816(4) 0.0572(9) Uani 1 1 d . . .
H19A H 0.4527 -0.0195 0.6300 0.086 Uiso 1 1 calc R . .
H19B H 0.4752 0.0315 0.6209 0.086 Uiso 1 1 calc R . .
H19C H 0.4199 0.0130 0.7327 0.086 Uiso 1 1 calc R . .
C21 C 0.9821(3) 0.09692(10) 1.0557(3) 0.0389(6) Uani 1 1 d . . .
H21A H 0.9854 0.0870 1.1470 0.047 Uiso 1 1 calc R . .
C22 C 0.9690(2) 0.06895(9) 0.9426(3) 0.0366(6) Uani 1 1 d . . .
H22A H 0.9647 0.0365 0.9447 0.044 Uiso 1 1 calc R . .
C23 C 0.9847(2) 0.09413(9) 0.8329(3) 0.0341(6) Uani 1 1 d . . .
C24 C 1.0074(2) 0.13841(9) 0.8840(3) 0.0327(6) Uani 1 1 d . . .
H24A H 1.0319 0.1629 0.8351 0.039 Uiso 1 1 calc R . .
C25 C 1.0085(2) 0.14078(9) 1.0209(3) 0.0351(6) Uani 1 1 d . . .
C26 C 1.1750(5) 0.10930(17) 0.6877(6) 0.0952(17) Uani 1 1 d . . .
H26A H 1.2060 0.1010 0.6139 0.143 Uiso 1 1 calc R . .
H26B H 1.2410 0.1051 0.7723 0.143 Uiso 1 1 calc R . .
H26C H 1.1498 0.1399 0.6783 0.143 Uiso 1 1 calc R . .
C27 C 1.0923(4) 0.01639(13) 0.7235(5) 0.0761(12) Uani 1 1 d . . .
H27A H 1.1188 0.0049 0.6499 0.114 Uiso 1 1 calc R . .
H27B H 1.0246 -0.0015 0.7349 0.114 Uiso 1 1 calc R . .
H27C H 1.1628 0.0159 0.8057 0.114 Uiso 1 1 calc R . .
C28 C 0.9209(4) 0.07639(15) 0.5105(4) 0.0767(12) Uani 1 1 d . . .
H28A H 0.9606 0.0652 0.4466 0.115 Uiso 1 1 calc R . .
H28B H 0.8948 0.1065 0.4881 0.115 Uiso 1 1 calc R . .
H28C H 0.8480 0.0586 0.5070 0.115 Uiso 1 1 calc R . .
C29 C 1.0232(4) 0.24160(13) 1.1006(6) 0.0994(18) Uani 1 1 d . . .
H29A H 1.0111 0.2492 1.0073 0.149 Uiso 1 1 calc R . .
H29B H 1.0771 0.2632 1.1587 0.149 Uiso 1 1 calc R . .
H29C H 0.9424 0.2410 1.1171 0.149 Uiso 1 1 calc R . .
C30 C 1.1260(4) 0.16941(19) 1.3179(4) 0.0983(17) Uani 1 1 d . . .
H30A H 1.1659 0.1408 1.3331 0.147 Uiso 1 1 calc R . .
H30B H 1.0461 0.1680 1.3362 0.147 Uiso 1 1 calc R . .
H30C H 1.1801 0.1907 1.3772 0.147 Uiso 1 1 calc R . .
C31 C 1.2541(4) 0.18793(18) 1.1024(5) 0.0957(17) Uani 1 1 d . . .
H31A H 1.2944 0.1595 1.1219 0.144 Uiso 1 1 calc R . .
H31B H 1.3075 0.2100 1.1591 0.144 Uiso 1 1 calc R . .
H31C H 1.2407 0.1952 1.0086 0.144 Uiso 1 1 calc R . .
B3 B 0.6559(3) 0.11343(10) 0.6221(3) 0.0355(7) Uani 1 1 d . . .
H3 H 0.6806 0.0791 0.6053 0.043 Uiso 1 1 calc R . .
B4 B 0.7639(3) 0.15826(10) 0.6439(3) 0.0341(7) Uani 1 1 d . . .
H4 H 0.8613 0.1562 0.6379 0.041 Uiso 1 1 calc R . .
B5 B 0.7171(3) 0.19452(9) 0.7537(3) 0.0320(6) Uani 1 1 d . . .
H5 H 0.7839 0.2160 0.8283 0.038 Uiso 1 1 calc R . .
B6 B 0.4563(3) 0.17155(12) 0.6333(4) 0.0438(8) Uani 1 1 d . . .
H6 H 0.3566 0.1759 0.6300 0.053 Uiso 1 1 calc R . .
B7 B 0.5018(3) 0.13233(12) 0.5297(4) 0.0461(9) Uani 1 1 d . . .
H7 H 0.4314 0.1108 0.4590 0.055 Uiso 1 1 calc R . .
B8 B 0.6353(4) 0.15346(12) 0.4914(3) 0.0441(8) Uani 1 1 d . . .
H8 H 0.6516 0.1460 0.3939 0.053 Uiso 1 1 calc R . .
B9 B 0.6746(3) 0.20585(11) 0.5754(4) 0.0420(8) Uani 1 1 d . . .
H9 H 0.7167 0.2332 0.5336 0.050 Uiso 1 1 calc R . .
B10 B 0.5647(3) 0.21618(11) 0.6634(4) 0.0404(8) Uani 1 1 d . . .
H10 H 0.5359 0.2501 0.6799 0.048 Uiso 1 1 calc R . .
B11 B 0.5129(3) 0.18994(12) 0.5014(4) 0.0487(9) Uani 1 1 d . . .
H11 H 0.4503 0.2065 0.4107 0.058 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C16 2.306(3) . ?
Zr1 N1 2.379(2) . ?
Zr1 B3 2.485(3) . ?
Zr1 C22 2.515(3) . ?
Zr1 C23 2.520(3) . ?
Zr1 C24 2.536(3) . ?
Zr1 B4 2.543(3) . ?
Zr1 B5 2.544(3) . ?
Zr1 C2 2.563(3) . ?
Zr1 C21 2.570(3) . ?
Zr1 C1 2.618(3) . ?
Zr1 C25 2.622(3) . ?
N1 C13 1.487(4) . ?
N1 C12 1.494(4) . ?
N1 C14 1.501(4) . ?
Si1 C27 1.855(4) . ?
Si1 C28 1.857(4) . ?
Si1 C26 1.860(4) . ?
Si1 C23 1.889(3) . ?
Si2 C29 1.851(4) . ?
Si2 C31 1.860(4) . ?
Si2 C30 1.875(4) . ?
Si2 C25 1.892(3) . ?
Si3 C19 1.870(3) . ?
Si3 C17 1.870(4) . ?
Si3 C18 1.883(3) . ?
Si3 C16 1.889(3) . ?
C1 C11 1.530(4) . ?
C1 C2 1.593(4) . ?
C1 B5 1.671(4) . ?
C1 B10 1.722(4) . ?
C1 B6 1.737(4) . ?
C2 B3 1.661(5) . ?
C2 B7 1.715(4) . ?
C2 B6 1.727(4) . ?
C11 C12 1.508(4) . ?
C14 C15 1.503(4) . ?
C15 C16 1.341(4) . ?
C21 C22 1.414(4) . ?
C21 C25 1.426(4) . ?
C22 C23 1.420(4) . ?
C23 C24 1.431(4) . ?
C24 C25 1.413(4) . ?
B3 B7 1.772(5) . ?
B3 B4 1.772(4) . ?
B3 B8 1.775(4) . ?
B4 B9 1.763(4) . ?
B4 B5 1.765(5) . ?
B4 B8 1.774(4) . ?
B5 B10 1.781(4) . ?
B5 B9 1.790(5) . ?
B6 B11 1.756(5) . ?
B6 B10 1.766(5) . ?
B6 B7 1.770(6) . ?
B7 B8 1.762(5) . ?
B7 B11 1.774(5) . ?
B8 B11 1.772(6) . ?
B8 B9 1.792(5) . ?
B9 B10 1.756(5) . ?
B9 B11 1.780(5) . ?
B10 B11 1.781(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Zr1 N1 75.16(9) . . ?
C16 Zr1 B3 88.70(10) . . ?
N1 Zr1 B3 128.15(10) . . ?
C16 Zr1 C22 76.81(9) . . ?
N1 Zr1 C22 109.12(9) . . ?
B3 Zr1 C22 114.55(10) . . ?
C16 Zr1 C23 101.47(9) . . ?
N1 Zr1 C23 137.01(8) . . ?
B3 Zr1 C23 94.08(10) . . ?
C22 Zr1 C23 32.75(9) . . ?
C16 Zr1 C24 129.86(9) . . ?
N1 Zr1 C24 120.19(8) . . ?
B3 Zr1 C24 108.07(10) . . ?
C22 Zr1 C24 53.12(9) . . ?
C23 Zr1 C24 32.88(9) . . ?
C16 Zr1 B4 129.37(10) . . ?
N1 Zr1 B4 135.67(9) . . ?
B3 Zr1 B4 41.26(10) . . ?
C22 Zr1 B4 112.23(10) . . ?
C23 Zr1 B4 79.97(10) . . ?
C24 Zr1 B4 75.42(10) . . ?
C16 Zr1 B5 141.40(9) . . ?
N1 Zr1 B5 95.98(9) . . ?
B3 Zr1 B5 67.13(10) . . ?
C22 Zr1 B5 139.90(10) . . ?
C23 Zr1 B5 109.53(10) . . ?
C24 Zr1 B5 87.40(9) . . ?
B4 Zr1 B5 40.59(10) . . ?
C16 Zr1 C2 79.34(9) . . ?
N1 Zr1 C2 89.86(9) . . ?
B3 Zr1 C2 38.38(11) . . ?
C22 Zr1 C2 144.19(9) . . ?
C23 Zr1 C2 132.33(9) . . ?
C24 Zr1 C2 140.60(9) . . ?
B4 Zr1 C2 65.18(10) . . ?
B5 Zr1 C2 62.90(9) . . ?
C16 Zr1 C21 87.41(9) . . ?
N1 Zr1 C21 82.96(9) . . ?
B3 Zr1 C21 146.20(11) . . ?
C22 Zr1 C21 32.26(9) . . ?
C23 Zr1 C21 54.07(9) . . ?
C24 Zr1 C21 52.51(9) . . ?
B4 Zr1 C21 127.62(10) . . ?
B5 Zr1 C21 129.43(9) . . ?
C2 Zr1 C21 166.20(9) . . ?
C16 Zr1 C1 105.16(9) . . ?
N1 Zr1 C1 73.31(8) . . ?
B3 Zr1 C1 63.91(10) . . ?
C22 Zr1 C1 177.30(9) . . ?
C23 Zr1 C1 144.55(9) . . ?
C24 Zr1 C1 124.79(8) . . ?
B4 Zr1 C1 65.11(10) . . ?
B5 Zr1 C1 37.74(9) . . ?
C2 Zr1 C1 35.79(8) . . ?
C21 Zr1 C1 148.86(9) . . ?
C16 Zr1 C25 119.15(9) . . ?
N1 Zr1 C25 89.23(9) . . ?
B3 Zr1 C25 139.59(10) . . ?
C22 Zr1 C25 53.36(9) . . ?
C23 Zr1 C25 54.30(9) . . ?
C24 Zr1 C25 31.74(9) . . ?
B4 Zr1 C25 102.76(10) . . ?
B5 Zr1 C25 97.80(9) . . ?
C2 Zr1 C25 160.47(9) . . ?
C21 Zr1 C25 31.86(9) . . ?
C1 Zr1 C25 126.12(8) . . ?
C13 N1 C12 108.4(2) . . ?
C13 N1 C14 109.5(2) . . ?
C12 N1 C14 106.7(2) . . ?
C13 N1 Zr1 115.65(17) . . ?
C12 N1 Zr1 109.73(16) . . ?
C14 N1 Zr1 106.47(16) . . ?
C27 Si1 C28 109.1(2) . . ?
C27 Si1 C26 108.1(2) . . ?
C28 Si1 C26 108.2(2) . . ?
C27 Si1 C23 106.80(17) . . ?
C28 Si1 C23 119.22(16) . . ?
C26 Si1 C23 104.91(17) . . ?
C29 Si2 C31 108.9(2) . . ?
C29 Si2 C30 111.8(3) . . ?
C31 Si2 C30 108.8(2) . . ?
C29 Si2 C25 114.28(17) . . ?
C31 Si2 C25 103.65(17) . . ?
C30 Si2 C25 109.03(19) . . ?
C19 Si3 C17 109.37(18) . . ?
C19 Si3 C18 107.78(16) . . ?
C17 Si3 C18 104.91(17) . . ?
C19 Si3 C16 109.98(14) . . ?
C17 Si3 C16 113.18(14) . . ?
C18 Si3 C16 111.38(15) . . ?
C11 C1 C2 120.2(2) . . ?
C11 C1 B5 124.6(2) . . ?
C2 C1 B5 109.4(2) . . ?
C11 C1 B10 114.9(2) . . ?
C2 C1 B10 110.5(2) . . ?
B5 C1 B10 63.29(17) . . ?
C11 C1 B6 110.2(2) . . ?
C2 C1 B6 62.31(18) . . ?
B5 C1 B6 113.6(2) . . ?
B10 C1 B6 61.41(17) . . ?
C11 C1 Zr1 105.54(16) . . ?
C2 C1 Zr1 70.21(13) . . ?
B5 C1 Zr1 68.74(13) . . ?
B10 C1 Zr1 129.06(18) . . ?
B6 C1 Zr1 130.29(18) . . ?
C1 C2 B3 112.4(2) . . ?
C1 C2 B7 112.9(2) . . ?
B3 C2 B7 63.3(2) . . ?
C1 C2 B6 62.95(17) . . ?
B3 C2 B6 114.5(2) . . ?
B7 C2 B6 61.9(2) . . ?
C1 C2 Zr1 74.00(13) . . ?
B3 C2 Zr1 68.29(14) . . ?
B7 C2 Zr1 129.8(2) . . ?
B6 C2 Zr1 134.48(17) . . ?
C12 C11 C1 113.2(2) . . ?
N1 C12 C11 111.5(2) . . ?
N1 C14 C15 110.6(2) . . ?
C16 C15 C14 124.4(3) . . ?
C15 C16 Si3 114.8(2) . . ?
C15 C16 Zr1 111.0(2) . . ?
Si3 C16 Zr1 134.21(15) . . ?
C22 C21 C25 108.8(2) . . ?
C22 C21 Zr1 71.76(15) . . ?
C25 C21 Zr1 76.08(15) . . ?
C21 C22 C23 109.5(2) . . ?
C21 C22 Zr1 75.99(15) . . ?
C23 C22 Zr1 73.82(15) . . ?
C22 C23 C24 104.8(2) . . ?
C22 C23 Si1 128.2(2) . . ?
C24 C23 Si1 122.4(2) . . ?
C22 C23 Zr1 73.43(15) . . ?
C24 C23 Zr1 74.17(15) . . ?
Si1 C23 Zr1 135.90(13) . . ?
C25 C24 C23 111.3(2) . . ?
C25 C24 Zr1 77.47(16) . . ?
C23 C24 Zr1 72.95(15) . . ?
C24 C25 C21 105.5(2) . . ?
C24 C25 Si2 120.7(2) . . ?
C21 C25 Si2 128.6(2) . . ?
C24 C25 Zr1 70.79(15) . . ?
C21 C25 Zr1 72.06(15) . . ?
Si2 C25 Zr1 141.57(14) . . ?
C2 B3 B7 59.86(19) . . ?
C2 B3 B4 106.4(2) . . ?
B7 B3 B4 108.7(2) . . ?
C2 B3 B8 105.5(2) . . ?
B7 B3 B8 59.6(2) . . ?
B4 B3 B8 60.02(18) . . ?
C2 B3 Zr1 73.33(15) . . ?
B7 B3 Zr1 131.4(2) . . ?
B4 B3 Zr1 71.13(14) . . ?
B8 B3 Zr1 128.80(19) . . ?
B9 B4 B5 60.96(19) . . ?
B9 B4 B3 107.4(2) . . ?
B5 B4 B3 103.7(2) . . ?
B9 B4 B8 60.89(19) . . ?
B5 B4 B8 108.0(2) . . ?
B3 B4 B8 60.06(18) . . ?
B9 B4 Zr1 127.7(2) . . ?
B5 B4 Zr1 69.73(14) . . ?
B3 B4 Zr1 67.62(14) . . ?
B8 B4 Zr1 125.49(19) . . ?
C1 B5 B4 107.9(2) . . ?
C1 B5 B10 59.76(17) . . ?
B4 B5 B10 107.9(2) . . ?
C1 B5 B9 105.7(2) . . ?
B4 B5 B9 59.48(18) . . ?
B10 B5 B9 58.92(19) . . ?
C1 B5 Zr1 73.52(13) . . ?
B4 B5 Zr1 69.68(13) . . ?
B10 B5 Zr1 130.28(17) . . ?
B9 B5 Zr1 126.31(19) . . ?
C2 B6 C1 54.74(15) . . ?
C2 B6 B11 104.3(3) . . ?
C1 B6 B11 105.4(2) . . ?
C2 B6 B10 102.5(2) . . ?
C1 B6 B10 58.87(17) . . ?
B11 B6 B10 60.7(2) . . ?
C2 B6 B7 58.73(19) . . ?
C1 B6 B7 103.7(2) . . ?
B11 B6 B7 60.4(2) . . ?
B10 B6 B7 108.3(3) . . ?
C2 B7 B8 103.7(2) . . ?
C2 B7 B6 59.39(19) . . ?
B8 B7 B6 107.9(2) . . ?
C2 B7 B3 56.85(18) . . ?
B8 B7 B3 60.30(19) . . ?
B6 B7 B3 107.1(2) . . ?
C2 B7 B11 104.0(2) . . ?
B8 B7 B11 60.2(2) . . ?
B6 B7 B11 59.4(2) . . ?
B3 B7 B11 107.5(2) . . ?
B7 B8 B11 60.3(2) . . ?
B7 B8 B4 109.1(2) . . ?
B11 B8 B4 108.3(2) . . ?
B7 B8 B3 60.13(19) . . ?
B11 B8 B3 107.4(3) . . ?
B4 B8 B3 59.92(17) . . ?
B7 B8 B9 107.8(3) . . ?
B11 B8 B9 59.9(2) . . ?
B4 B8 B9 59.25(18) . . ?
B3 B8 B9 106.0(2) . . ?
B10 B9 B4 109.1(2) . . ?
B10 B9 B11 60.5(2) . . ?
B4 B9 B11 108.5(2) . . ?
B10 B9 B5 60.29(19) . . ?
B4 B9 B5 59.56(17) . . ?
B11 B9 B5 107.6(2) . . ?
B10 B9 B8 107.8(2) . . ?
B4 B9 B8 59.86(19) . . ?
B11 B9 B8 59.5(2) . . ?
B5 B9 B8 106.2(2) . . ?
C1 B10 B9 104.9(2) . . ?
C1 B10 B6 59.72(17) . . ?
B9 B10 B6 108.3(3) . . ?
C1 B10 B5 56.96(16) . . ?
B9 B10 B5 60.80(18) . . ?
B6 B10 B5 107.1(2) . . ?
C1 B10 B11 105.0(2) . . ?
B9 B10 B11 60.4(2) . . ?
B6 B10 B11 59.4(2) . . ?
B5 B10 B11 107.9(2) . . ?
B6 B11 B8 108.1(2) . . ?
B6 B11 B7 60.2(2) . . ?
B8 B11 B7 59.6(2) . . ?
B6 B11 B9 107.6(2) . . ?
B8 B11 B9 60.6(2) . . ?
B7 B11 B9 107.8(2) . . ?
B6 B11 B10 59.9(2) . . ?
B8 B11 B10 107.6(2) . . ?
B7 B11 B10 107.4(2) . . ?
B9 B11 B10 59.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.845
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1041224'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.50 H54 B9 N Si2 Zr'
_chemical_formula_weight         631.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.9093(10)
_cell_length_b                   9.5378(9)
_cell_length_c                   34.342(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.432(2)
_cell_angle_gamma                90.00
_cell_volume                     3570.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    865
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.05

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722560
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18929
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6279
_reflns_number_gt                4060
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0761P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6279
_refine_ls_number_parameters     370
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.30621(4) 0.45899(4) 0.853245(12) 0.03037(16) Uani 1 1 d . . .
N1 N 0.3558(3) 0.2451(4) 0.81972(11) 0.0398(9) Uani 1 1 d . . .
Si1 Si 0.65130(12) 0.62415(17) 0.85963(4) 0.0499(4) Uani 1 1 d . . .
Si2 Si 0.25630(14) 0.52101(19) 0.96710(4) 0.0586(4) Uani 1 1 d . . .
C1 C 0.2270(4) 0.4882(5) 0.78075(13) 0.0366(11) Uani 1 1 d . . .
C2 C 0.1187(4) 0.5241(5) 0.80796(14) 0.0418(12) Uani 1 1 d . . .
H2 H 0.0560 0.4393 0.8158 0.050 Uiso 1 1 calc R . .
C11 C 0.2350(5) 0.3434(5) 0.76271(14) 0.0489(13) Uani 1 1 d . . .
H11A H 0.1614 0.3273 0.7465 0.059 Uiso 1 1 calc R . .
H11B H 0.3041 0.3419 0.7458 0.059 Uiso 1 1 calc R . .
C12 C 0.2494(5) 0.2247(5) 0.79137(14) 0.0466(13) Uani 1 1 d . . .
H12A H 0.1749 0.2161 0.8056 0.056 Uiso 1 1 calc R . .
H12B H 0.2605 0.1379 0.7772 0.056 Uiso 1 1 calc R . .
C13 C 0.4716(5) 0.2433(5) 0.79814(16) 0.0589(15) Uani 1 1 d . . .
H13A H 0.4812 0.1533 0.7861 0.088 Uiso 1 1 calc R . .
H13B H 0.5401 0.2606 0.8160 0.088 Uiso 1 1 calc R . .
H13C H 0.4682 0.3147 0.7784 0.088 Uiso 1 1 calc R . .
C14 C 0.3609(5) 0.1203(5) 0.84562(16) 0.0561(14) Uani 1 1 d . . .
H14A H 0.3807 0.0388 0.8307 0.084 Uiso 1 1 calc R . .
H14B H 0.2826 0.1072 0.8569 0.084 Uiso 1 1 calc R . .
H14C H 0.4226 0.1342 0.8660 0.084 Uiso 1 1 calc R . .
C21 C 0.4135(4) 0.3633(5) 0.91431(13) 0.0403(11) Uani 1 1 d . . .
H21A H 0.3973 0.2720 0.9261 0.048 Uiso 1 1 calc R . .
C22 C 0.5056(4) 0.3907(5) 0.88871(13) 0.0377(11) Uani 1 1 d . . .
H22A H 0.5628 0.3202 0.8794 0.045 Uiso 1 1 calc R . .
C23 C 0.5150(4) 0.5364(5) 0.88167(13) 0.0380(11) Uani 1 1 d . . .
C24 C 0.4248(4) 0.5979(5) 0.90515(12) 0.0370(11) Uani 1 1 d . . .
H24A H 0.4157 0.6990 0.9092 0.044 Uiso 1 1 calc R . .
C25 C 0.3608(4) 0.4937(5) 0.92554(13) 0.0392(11) Uani 1 1 d . . .
C26 C 0.7696(5) 0.6438(7) 0.90045(18) 0.080(2) Uani 1 1 d . . .
H26A H 0.8412 0.6886 0.8909 0.120 Uiso 1 1 calc R . .
H26B H 0.7914 0.5530 0.9106 0.120 Uiso 1 1 calc R . .
H26C H 0.7369 0.7000 0.9208 0.120 Uiso 1 1 calc R . .
C27 C 0.6188(5) 0.8021(6) 0.83979(18) 0.0709(18) Uani 1 1 d . . .
H27A H 0.6919 0.8400 0.8293 0.106 Uiso 1 1 calc R . .
H27B H 0.5923 0.8620 0.8603 0.106 Uiso 1 1 calc R . .
H27C H 0.5554 0.7964 0.8196 0.106 Uiso 1 1 calc R . .
C28 C 0.7130(5) 0.5114(7) 0.8213(2) 0.086(2) Uani 1 1 d . . .
H28A H 0.7821 0.5567 0.8103 0.129 Uiso 1 1 calc R . .
H28B H 0.6505 0.4956 0.8013 0.129 Uiso 1 1 calc R . .
H28C H 0.7384 0.4232 0.8325 0.129 Uiso 1 1 calc R . .
C29 C 0.1238(6) 0.6323(11) 0.9534(2) 0.135(4) Uani 1 1 d . . .
H29A H 0.0757 0.5879 0.9328 0.202 Uiso 1 1 calc R . .
H29B H 0.1521 0.7217 0.9446 0.202 Uiso 1 1 calc R . .
H29C H 0.0743 0.6453 0.9756 0.202 Uiso 1 1 calc R . .
C30 C 0.3498(5) 0.6072(7) 1.00686(17) 0.0754(18) Uani 1 1 d . . .
H30A H 0.2999 0.6231 1.0288 0.113 Uiso 1 1 calc R . .
H30B H 0.3803 0.6952 0.9977 0.113 Uiso 1 1 calc R . .
H30C H 0.4176 0.5478 1.0146 0.113 Uiso 1 1 calc R . .
C31 C 0.2079(7) 0.3447(8) 0.98447(19) 0.112(3) Uani 1 1 d . . .
H31A H 0.1588 0.2992 0.9643 0.169 Uiso 1 1 calc R . .
H31B H 0.1608 0.3554 1.0073 0.169 Uiso 1 1 calc R . .
H31C H 0.2793 0.2889 0.9907 0.169 Uiso 1 1 calc R . .
C32 C 0.1544(4) 0.3386(5) 0.87624(13) 0.0415(12) Uani 1 1 d . . .
C33 C 0.0703(5) 0.2594(5) 0.88539(14) 0.0461(12) Uani 1 1 d . . .
C34 C -0.0275(6) 0.1591(6) 0.89445(19) 0.0691(17) Uani 1 1 d . . .
C35 C -0.0936(8) 0.1153(10) 0.8563(3) 0.143(4) Uani 1 1 d . . .
H35A H -0.1318 0.1958 0.8442 0.215 Uiso 1 1 calc R . .
H35B H -0.1551 0.0467 0.8616 0.215 Uiso 1 1 calc R . .
H35C H -0.0355 0.0758 0.8392 0.215 Uiso 1 1 calc R . .
C36 C 0.0279(9) 0.0268(8) 0.9133(3) 0.148(4) Uani 1 1 d . . .
H36A H 0.0698 0.0511 0.9376 0.221 Uiso 1 1 calc R . .
H36B H 0.0850 -0.0145 0.8962 0.221 Uiso 1 1 calc R . .
H36C H -0.0363 -0.0390 0.9181 0.221 Uiso 1 1 calc R . .
C37 C -0.1137(8) 0.2311(9) 0.9210(3) 0.167(5) Uani 1 1 d . . .
H37A H -0.0697 0.2588 0.9445 0.250 Uiso 1 1 calc R . .
H37B H -0.1786 0.1679 0.9272 0.250 Uiso 1 1 calc R . .
H37C H -0.1478 0.3125 0.9082 0.250 Uiso 1 1 calc R . .
C38 C 0.4765(14) 1.0032(17) 1.0137(4) 0.106(5) Uani 0.50 1 d PDU . .
C39 C 0.3854(13) 0.9967(12) 0.9842(5) 0.179(5) Uani 1 1 d DU . .
C40 C 0.426(2) 0.9750(19) 0.9475(6) 0.138(7) Uani 0.50 1 d PDU . .
C41 C 0.3553(17) 1.010(2) 1.0226(6) 0.145(8) Uani 0.50 1 d PDU . .
C42 C 0.4397(18) 1.0218(14) 1.0536(4) 0.202(6) Uani 1 1 d DU . .
B3 B 0.1538(5) 0.6516(5) 0.83918(16) 0.0391(13) Uani 1 1 d . . .
H3 H 0.1160 0.6598 0.8683 0.047 Uiso 1 1 calc R . .
B4 B 0.3012(5) 0.7101(5) 0.82838(17) 0.0393(13) Uani 1 1 d . . .
H4 H 0.3649 0.7639 0.8491 0.047 Uiso 1 1 calc R . .
B5 B 0.3469(5) 0.5939(5) 0.79125(15) 0.0342(12) Uani 1 1 d . . .
H5 H 0.4426 0.5631 0.7871 0.041 Uiso 1 1 calc R . .
B6 B 0.0999(5) 0.5769(6) 0.76006(18) 0.0508(16) Uani 1 1 d . . .
H6 H 0.0338 0.5342 0.7380 0.061 Uiso 1 1 calc R . .
B7 B 0.0536(5) 0.6838(7) 0.79858(18) 0.0525(16) Uani 1 1 d . . .
H7 H -0.0435 0.7104 0.8019 0.063 Uiso 1 1 calc R . .
B8 B 0.1716(5) 0.8043(6) 0.81001(18) 0.0477(15) Uani 1 1 d . . .
H8 H 0.1517 0.9108 0.8203 0.057 Uiso 1 1 calc R . .
B9 B 0.2948(5) 0.7664(6) 0.77912(17) 0.0428(14) Uani 1 1 d . . .
H9 H 0.3569 0.8482 0.7689 0.051 Uiso 1 1 calc R . .
B10 B 0.2504(5) 0.6241(6) 0.74896(16) 0.0432(14) Uani 1 1 d . . .
H10 H 0.2838 0.6116 0.7194 0.052 Uiso 1 1 calc R . .
B11 B 0.1409(5) 0.7531(6) 0.76054(18) 0.0507(16) Uani 1 1 d . . .
H11 H 0.1023 0.8267 0.7386 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C32 2.190(5) . ?
Zr1 N1 2.415(4) . ?
Zr1 B3 2.511(5) . ?
Zr1 C21 2.529(4) . ?
Zr1 C24 2.532(4) . ?
Zr1 C22 2.532(4) . ?
Zr1 B4 2.542(5) . ?
Zr1 B5 2.543(5) . ?
Zr1 C23 2.549(4) . ?
Zr1 C25 2.550(4) . ?
Zr1 C2 2.592(4) . ?
Zr1 C1 2.616(4) . ?
N1 C14 1.486(6) . ?
N1 C13 1.492(6) . ?
N1 C12 1.496(6) . ?
Si1 C28 1.848(6) . ?
Si1 C27 1.858(6) . ?
Si1 C26 1.874(5) . ?
Si1 C23 1.892(5) . ?
Si2 C29 1.839(7) . ?
Si2 C30 1.861(6) . ?
Si2 C31 1.868(7) . ?
Si2 C25 1.882(5) . ?
C1 C11 1.518(6) . ?
C1 C2 1.575(7) . ?
C1 B5 1.678(6) . ?
C1 B10 1.721(7) . ?
C1 B6 1.749(7) . ?
C2 B3 1.656(7) . ?
C2 B7 1.705(7) . ?
C2 B6 1.724(7) . ?
C11 C12 1.504(7) . ?
C21 C22 1.387(6) . ?
C21 C25 1.430(6) . ?
C22 C23 1.415(6) . ?
C23 C24 1.425(6) . ?
C24 C25 1.417(6) . ?
C32 C33 1.239(6) . ?
C33 C34 1.477(7) . ?
C34 C37 1.502(9) . ?
C34 C35 1.525(9) . ?
C34 C36 1.531(9) . ?
C38 C38 1.09(3) 3_677 ?
C38 C41 1.37(3) . ?
C38 C39 1.389(10) . ?
C38 C42 1.455(9) . ?
C38 C39 1.51(2) 3_677 ?
C38 C40 1.69(3) 3_677 ?
C39 C40 1.368(10) . ?
C39 C41 1.377(10) . ?
C39 C38 1.51(2) 3_677 ?
C40 C42 1.47(2) 3_677 ?
C40 C38 1.69(3) 3_677 ?
C41 C42 1.382(10) . ?
C42 C40 1.47(2) 3_677 ?
B3 B4 1.756(7) . ?
B3 B7 1.762(8) . ?
B3 B8 1.783(8) . ?
B4 B8 1.769(8) . ?
B4 B9 1.774(8) . ?
B4 B5 1.777(8) . ?
B5 B10 1.781(7) . ?
B5 B9 1.784(7) . ?
B6 B11 1.739(8) . ?
B6 B10 1.760(8) . ?
B6 B7 1.761(9) . ?
B7 B8 1.757(8) . ?
B7 B11 1.777(8) . ?
B8 B9 1.785(8) . ?
B8 B11 1.786(9) . ?
B9 B10 1.762(8) . ?
B9 B11 1.775(8) . ?
B10 B11 1.772(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 Zr1 N1 85.24(15) . . ?
C32 Zr1 B3 87.05(17) . . ?
N1 Zr1 B3 133.34(16) . . ?
C32 Zr1 C21 80.91(16) . . ?
N1 Zr1 C21 89.15(14) . . ?
B3 Zr1 C21 134.68(17) . . ?
C32 Zr1 C24 113.09(16) . . ?
N1 Zr1 C24 131.25(14) . . ?
B3 Zr1 C24 93.84(17) . . ?
C21 Zr1 C24 53.15(16) . . ?
C32 Zr1 C22 109.79(16) . . ?
N1 Zr1 C22 78.86(14) . . ?
B3 Zr1 C22 145.98(17) . . ?
C21 Zr1 C22 31.81(14) . . ?
C24 Zr1 C22 52.64(15) . . ?
C32 Zr1 B4 127.54(17) . . ?
N1 Zr1 B4 129.62(16) . . ?
B3 Zr1 B4 40.66(17) . . ?
C21 Zr1 B4 128.41(17) . . ?
C24 Zr1 B4 75.32(17) . . ?
C22 Zr1 B4 114.19(17) . . ?
C32 Zr1 B5 136.79(16) . . ?
N1 Zr1 B5 88.72(15) . . ?
B3 Zr1 B5 66.82(17) . . ?
C21 Zr1 B5 141.81(16) . . ?
C24 Zr1 B5 102.86(16) . . ?
C22 Zr1 B5 110.86(16) . . ?
B4 Zr1 B5 40.91(17) . . ?
C32 Zr1 C23 133.69(15) . . ?
N1 Zr1 C23 102.26(14) . . ?
B3 Zr1 C23 115.81(17) . . ?
C21 Zr1 C23 53.99(15) . . ?
C24 Zr1 C23 32.57(14) . . ?
C22 Zr1 C23 32.33(14) . . ?
B4 Zr1 C23 82.08(17) . . ?
B5 Zr1 C23 89.39(15) . . ?
C32 Zr1 C25 82.28(16) . . ?
N1 Zr1 C25 121.73(14) . . ?
B3 Zr1 C25 102.57(17) . . ?
C21 Zr1 C25 32.71(14) . . ?
C24 Zr1 C25 32.39(14) . . ?
C22 Zr1 C25 53.48(15) . . ?
B4 Zr1 C25 101.87(17) . . ?
B5 Zr1 C25 135.06(16) . . ?
C23 Zr1 C25 54.67(15) . . ?
C32 Zr1 C2 75.67(16) . . ?
N1 Zr1 C2 95.95(14) . . ?
B3 Zr1 C2 37.82(16) . . ?
C21 Zr1 C2 155.50(15) . . ?
C24 Zr1 C2 131.58(15) . . ?
C22 Zr1 C2 171.89(15) . . ?
B4 Zr1 C2 64.37(16) . . ?
B5 Zr1 C2 62.47(16) . . ?
C23 Zr1 C2 146.10(15) . . ?
C25 Zr1 C2 134.32(16) . . ?
C32 Zr1 C1 100.07(15) . . ?
N1 Zr1 C1 73.03(13) . . ?
B3 Zr1 C1 63.22(16) . . ?
C21 Zr1 C1 161.93(15) . . ?
C24 Zr1 C1 138.82(14) . . ?
C22 Zr1 C1 136.70(15) . . ?
B4 Zr1 C1 65.05(16) . . ?
B5 Zr1 C1 37.94(14) . . ?
C23 Zr1 C1 125.98(14) . . ?
C25 Zr1 C1 165.24(15) . . ?
C2 Zr1 C1 35.20(15) . . ?
C14 N1 C13 106.1(4) . . ?
C14 N1 C12 107.1(4) . . ?
C13 N1 C12 109.0(4) . . ?
C14 N1 Zr1 113.3(3) . . ?
C13 N1 Zr1 117.3(3) . . ?
C12 N1 Zr1 103.7(3) . . ?
C28 Si1 C27 109.9(3) . . ?
C28 Si1 C26 109.3(3) . . ?
C27 Si1 C26 107.3(3) . . ?
C28 Si1 C23 110.1(3) . . ?
C27 Si1 C23 114.2(2) . . ?
C26 Si1 C23 105.9(2) . . ?
C29 Si2 C30 109.5(4) . . ?
C29 Si2 C31 111.8(4) . . ?
C30 Si2 C31 108.5(3) . . ?
C29 Si2 C25 112.4(3) . . ?
C30 Si2 C25 106.7(2) . . ?
C31 Si2 C25 107.8(3) . . ?
C11 C1 C2 119.9(4) . . ?
C11 C1 B5 125.2(4) . . ?
C2 C1 B5 109.9(4) . . ?
C11 C1 B10 114.4(4) . . ?
C2 C1 B10 110.4(4) . . ?
B5 C1 B10 63.2(3) . . ?
C11 C1 B6 109.4(4) . . ?
C2 C1 B6 62.2(3) . . ?
B5 C1 B6 113.2(4) . . ?
B10 C1 B6 61.0(3) . . ?
C11 C1 Zr1 105.6(3) . . ?
C2 C1 Zr1 71.6(2) . . ?
B5 C1 Zr1 68.7(2) . . ?
B10 C1 Zr1 129.2(3) . . ?
B6 C1 Zr1 131.5(3) . . ?
C1 C2 B3 112.6(4) . . ?
C1 C2 B7 113.5(4) . . ?
B3 C2 B7 63.2(3) . . ?
C1 C2 B6 63.8(3) . . ?
B3 C2 B6 114.7(4) . . ?
B7 C2 B6 61.8(3) . . ?
C1 C2 Zr1 73.2(2) . . ?
B3 C2 Zr1 68.4(2) . . ?
B7 C2 Zr1 129.7(3) . . ?
B6 C2 Zr1 134.5(3) . . ?
C12 C11 C1 115.1(4) . . ?
N1 C12 C11 112.6(4) . . ?
C22 C21 C25 108.5(4) . . ?
C22 C21 Zr1 74.2(2) . . ?
C25 C21 Zr1 74.5(2) . . ?
C21 C22 C23 110.7(4) . . ?
C21 C22 Zr1 73.9(2) . . ?
C23 C22 Zr1 74.5(2) . . ?
C22 C23 C24 104.5(4) . . ?
C22 C23 Si1 124.6(3) . . ?
C24 C23 Si1 128.1(4) . . ?
C22 C23 Zr1 73.2(2) . . ?
C24 C23 Zr1 73.1(2) . . ?
Si1 C23 Zr1 132.8(2) . . ?
C25 C24 C23 111.0(4) . . ?
C25 C24 Zr1 74.5(2) . . ?
C23 C24 Zr1 74.4(2) . . ?
C24 C25 C21 105.3(4) . . ?
C24 C25 Si2 127.2(4) . . ?
C21 C25 Si2 126.1(4) . . ?
C24 C25 Zr1 73.1(2) . . ?
C21 C25 Zr1 72.8(2) . . ?
Si2 C25 Zr1 129.2(2) . . ?
C33 C32 Zr1 172.1(4) . . ?
C32 C33 C34 176.5(6) . . ?
C33 C34 C37 107.9(5) . . ?
C33 C34 C35 108.4(6) . . ?
C37 C34 C35 111.1(7) . . ?
C33 C34 C36 110.3(6) . . ?
C37 C34 C36 111.5(7) . . ?
C35 C34 C36 107.6(7) . . ?
C38 C38 C41 133(2) 3_677 . ?
C38 C38 C39 73.7(16) 3_677 . ?
C41 C38 C39 59.9(8) . . ?
C38 C38 C42 167(2) 3_677 . ?
C41 C38 C42 58.5(7) . . ?
C39 C38 C42 118.3(12) . . ?
C38 C38 C39 62.3(12) 3_677 3_677 ?
C41 C38 C39 164.1(13) . 3_677 ?
C39 C38 C39 135.9(12) . 3_677 ?
C42 C38 C39 105.7(14) . 3_677 ?
C38 C38 C40 112.4(18) 3_677 3_677 ?
C41 C38 C40 113.7(10) . 3_677 ?
C39 C38 C40 172.5(13) . 3_677 ?
C42 C38 C40 55.3(10) . 3_677 ?
C39 C38 C40 50.4(8) 3_677 3_677 ?
C40 C39 C41 174.0(17) . . ?
C40 C39 C38 115.5(16) . . ?
C41 C39 C38 59.4(12) . . ?
C40 C39 C38 71.7(14) . 3_677 ?
C41 C39 C38 103.4(15) . 3_677 ?
C38 C39 C38 44.1(12) . 3_677 ?
C39 C40 C42 112.3(17) . 3_677 ?
C39 C40 C38 58.0(11) . 3_677 ?
C42 C40 C38 54.4(9) 3_677 3_677 ?
C38 C41 C39 60.7(8) . . ?
C38 C41 C42 63.8(9) . . ?
C39 C41 C42 124.5(15) . . ?
C41 C42 C38 57.7(12) . . ?
C41 C42 C40 127.9(13) . 3_677 ?
C38 C42 C40 70.3(13) . 3_677 ?
C2 B3 B4 106.6(4) . . ?
C2 B3 B7 59.8(3) . . ?
B4 B3 B7 108.7(4) . . ?
C2 B3 B8 105.3(4) . . ?
B4 B3 B8 60.0(3) . . ?
B7 B3 B8 59.4(3) . . ?
C2 B3 Zr1 73.8(2) . . ?
B4 B3 Zr1 70.6(2) . . ?
B7 B3 Zr1 131.5(4) . . ?
B8 B3 Zr1 128.2(3) . . ?
B3 B4 B8 60.8(3) . . ?
B3 B4 B9 107.4(4) . . ?
B8 B4 B9 60.5(3) . . ?
B3 B4 B5 103.9(4) . . ?
B8 B4 B5 107.8(4) . . ?
B9 B4 B5 60.3(3) . . ?
B3 B4 Zr1 68.7(2) . . ?
B8 B4 Zr1 127.2(3) . . ?
B9 B4 Zr1 127.2(3) . . ?
B5 B4 Zr1 69.6(2) . . ?
C1 B5 B4 106.8(4) . . ?
C1 B5 B10 59.6(3) . . ?
B4 B5 B10 108.1(4) . . ?
C1 B5 B9 105.4(4) . . ?
B4 B5 B9 59.7(3) . . ?
B10 B5 B9 59.3(3) . . ?
C1 B5 Zr1 73.4(2) . . ?
B4 B5 Zr1 69.5(2) . . ?
B10 B5 Zr1 130.3(3) . . ?
B9 B5 Zr1 126.7(3) . . ?
C2 B6 B11 104.7(4) . . ?
C2 B6 C1 53.9(3) . . ?
B11 B6 C1 105.3(4) . . ?
C2 B6 B10 102.0(4) . . ?
B11 B6 B10 60.8(3) . . ?
C1 B6 B10 58.7(3) . . ?
C2 B6 B7 58.6(3) . . ?
B11 B6 B7 61.0(4) . . ?
C1 B6 B7 102.8(4) . . ?
B10 B6 B7 108.3(4) . . ?
C2 B7 B8 104.3(4) . . ?
C2 B7 B6 59.6(3) . . ?
B8 B7 B6 108.4(4) . . ?
C2 B7 B3 57.0(3) . . ?
B8 B7 B3 60.9(3) . . ?
B6 B7 B3 107.8(4) . . ?
C2 B7 B11 103.9(4) . . ?
B8 B7 B11 60.7(3) . . ?
B6 B7 B11 58.9(3) . . ?
B3 B7 B11 108.2(4) . . ?
B7 B8 B4 108.3(4) . . ?
B7 B8 B3 59.7(3) . . ?
B4 B8 B3 59.2(3) . . ?
B7 B8 B9 107.3(4) . . ?
B4 B8 B9 59.9(3) . . ?
B3 B8 B9 105.7(4) . . ?
B7 B8 B11 60.2(3) . . ?
B4 B8 B11 108.4(4) . . ?
B3 B8 B11 106.9(4) . . ?
B9 B8 B11 59.6(3) . . ?
B10 B9 B4 109.0(4) . . ?
B10 B9 B11 60.1(3) . . ?
B4 B9 B11 108.6(4) . . ?
B10 B9 B5 60.3(3) . . ?
B4 B9 B5 59.9(3) . . ?
B11 B9 B5 107.8(4) . . ?
B10 B9 B8 108.1(4) . . ?
B4 B9 B8 59.6(3) . . ?
B11 B9 B8 60.2(3) . . ?
B5 B9 B8 106.8(4) . . ?
C1 B10 B6 60.3(3) . . ?
C1 B10 B9 104.6(4) . . ?
B6 B10 B9 107.8(4) . . ?
C1 B10 B11 105.1(4) . . ?
B6 B10 B11 59.0(3) . . ?
B9 B10 B11 60.3(3) . . ?
C1 B10 B5 57.3(3) . . ?
B6 B10 B5 107.8(4) . . ?
B9 B10 B5 60.5(3) . . ?
B11 B10 B5 108.1(4) . . ?
B6 B11 B10 60.2(3) . . ?
B6 B11 B9 108.1(4) . . ?
B10 B11 B9 59.6(3) . . ?
B6 B11 B7 60.1(3) . . ?
B10 B11 B7 107.1(4) . . ?
B9 B11 B7 106.9(4) . . ?
B6 B11 B8 108.1(4) . . ?
B10 B11 B8 107.6(4) . . ?
B9 B11 B8 60.2(3) . . ?
B7 B11 B8 59.1(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.115

#===END


