# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 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_buch73
_database_code_depnum_ccdc_archive 'CCDC 1050434'
_audit_update_record             
;
2015-02-19 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'compound 4' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H39 B Li N2 O Si, C16 H32 Li O4'
_chemical_formula_sum            'C50 H71 B Li2 N2 O5 Si'
_chemical_formula_weight         832.87

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   14.2413(7)
_cell_length_b                   19.4418(9)
_cell_length_c                   17.8883(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.095(2)
_cell_angle_gamma                90.00
_cell_volume                     4734.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7793
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7175
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            43094
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.35
_reflns_number_total             11732
_reflns_number_gt                7793
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0563P)²+0.8930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11732
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Si1 Si 0.89491(3) 0.19870(2) 0.15408(2) 0.01629(11) Uani 1 1 d . . .
N1 N 1.13532(9) 0.31476(7) 0.19002(7) 0.0140(3) Uani 1 1 d . . .
C1 C 1.05052(11) 0.27912(8) 0.15181(9) 0.0154(3) Uani 1 1 d . . .
B1 B 1.19163(12) 0.31411(10) 0.28350(10) 0.0155(4) Uani 1 1 d . . .
Li1 Li 1.0229(2) 0.21340(16) 0.30055(16) 0.0257(7) Uani 1 1 d . . .
N2 N 1.00500(9) 0.24226(7) 0.19236(7) 0.0161(3) Uani 1 1 d . . .
C2 C 1.01931(11) 0.28585(9) 0.06770(9) 0.0191(3) Uani 1 1 d . . .
H2 H 0.9599 0.2642 0.0388 0.023 Uiso 1 1 calc R . .
C3 C 1.07136(12) 0.32184(9) 0.02836(9) 0.0201(4) Uani 1 1 d . . .
H3 H 1.0492 0.3238 -0.0271 0.024 Uiso 1 1 calc R . .
C4 C 1.15762(12) 0.35605(9) 0.06943(9) 0.0187(3) Uani 1 1 d . . .
H4 H 1.1951 0.3813 0.0428 0.022 Uiso 1 1 calc R . .
C5 C 1.18601(11) 0.35182(8) 0.14956(9) 0.0151(3) Uani 1 1 d . . .
C6 C 1.27129(11) 0.38545(8) 0.20427(9) 0.0167(3) Uani 1 1 d . . .
C7 C 1.33849(12) 0.42851(9) 0.18510(10) 0.0217(4) Uani 1 1 d . . .
H7 H 1.3334 0.4381 0.1320 0.026 Uiso 1 1 calc R . .
C8 C 1.41310(12) 0.45724(10) 0.24500(11) 0.0276(4) Uani 1 1 d . . .
H8 H 1.4600 0.4867 0.2333 0.033 Uiso 1 1 calc R . .
C9 C 1.41897(12) 0.44268(9) 0.32236(11) 0.0257(4) Uani 1 1 d . . .
H9 H 1.4700 0.4627 0.3633 0.031 Uiso 1 1 calc R . .
C10 C 1.35146(11) 0.39943(9) 0.34061(10) 0.0205(4) Uani 1 1 d . . .
H10 H 1.3565 0.3904 0.3938 0.025 Uiso 1 1 calc R . .
C11 C 1.27596(11) 0.36899(8) 0.28137(9) 0.0159(3) Uani 1 1 d . . .
C12 C 0.86533(11) 0.16343(9) 0.23964(9) 0.0185(3) Uani 1 1 d . . .
C13 C 0.84558(11) 0.20714(9) 0.29822(9) 0.0187(3) Uani 1 1 d . . .
C14 C 0.85709(11) 0.27872(9) 0.31120(9) 0.0215(4) Uani 1 1 d . . .
H14 H 0.8785 0.3067 0.2758 0.026 Uiso 1 1 calc R . .
C15 C 0.83726(12) 0.30811(10) 0.37520(10) 0.0276(4) Uani 1 1 d . . .
H15 H 0.8461 0.3562 0.3837 0.033 Uiso 1 1 calc R . .
C16 C 0.80448(13) 0.26843(12) 0.42777(10) 0.0339(5) Uani 1 1 d . . .
H16 H 0.7917 0.2896 0.4717 0.041 Uiso 1 1 calc R . .
C17 C 0.79063(12) 0.19860(12) 0.41592(10) 0.0328(5) Uani 1 1 d . . .
H17 H 0.7673 0.1719 0.4512 0.039 Uiso 1 1 calc R . .
C18 C 0.81070(11) 0.16714(10) 0.35240(9) 0.0239(4) Uani 1 1 d . . .
C19 C 0.80662(11) 0.09709(10) 0.32705(10) 0.0250(4) Uani 1 1 d . . .
C20 C 0.77698(13) 0.03690(11) 0.35665(12) 0.0355(5) Uani 1 1 d . . .
H20 H 0.7555 0.0389 0.4021 0.043 Uiso 1 1 calc R . .
C21 C 0.77894(14) -0.02473(11) 0.32022(14) 0.0420(6) Uani 1 1 d . . .
H21 H 0.7582 -0.0655 0.3401 0.050 Uiso 1 1 calc R . .
C22 C 0.81152(13) -0.02781(10) 0.25354(13) 0.0380(5) Uani 1 1 d . . .
H22 H 0.8123 -0.0709 0.2286 0.046 Uiso 1 1 calc R . .
C23 C 0.84254(12) 0.03042(9) 0.22329(11) 0.0277(4) Uani 1 1 d . . .
H23 H 0.8652 0.0269 0.1785 0.033 Uiso 1 1 calc R . .
C24 C 0.84070(11) 0.09508(9) 0.25876(10) 0.0222(4) Uani 1 1 d . . .
C25 C 0.79465(12) 0.25946(10) 0.10143(9) 0.0244(4) Uani 1 1 d . . .
H25A H 0.7743 0.2872 0.1397 0.037 Uiso 1 1 calc R . .
H25B H 0.7383 0.2331 0.0697 0.037 Uiso 1 1 calc R . .
H25C H 0.8190 0.2897 0.0674 0.037 Uiso 1 1 calc R . .
C26 C 0.90504(13) 0.12912(9) 0.08407(10) 0.0261(4) Uani 1 1 d . . .
H26A H 0.9170 0.1499 0.0378 0.039 Uiso 1 1 calc R . .
H26B H 0.8438 0.1027 0.0683 0.039 Uiso 1 1 calc R . .
H26C H 0.9597 0.0985 0.1096 0.039 Uiso 1 1 calc R . .
C27 C 1.12432(11) 0.34227(8) 0.33675(9) 0.0173(3) Uani 1 1 d . . .
H27A H 1.0832 0.3039 0.3457 0.021 Uiso 1 1 calc R . .
H27B H 1.1683 0.3565 0.3883 0.021 Uiso 1 1 calc R . .
C28 C 1.05742(12) 0.40252(9) 0.30145(10) 0.0239(4) Uani 1 1 d . . .
H28A H 1.0969 0.4402 0.2902 0.036 Uiso 1 1 calc R . .
H28B H 1.0233 0.4183 0.3386 0.036 Uiso 1 1 calc R . .
H28C H 1.0090 0.3878 0.2529 0.036 Uiso 1 1 calc R . .
C29 C 1.23959(11) 0.23819(8) 0.30554(9) 0.0175(3) Uani 1 1 d . . .
H29A H 1.1861 0.2038 0.2959 0.021 Uiso 1 1 calc R . .
H29B H 1.2801 0.2272 0.2707 0.021 Uiso 1 1 calc R . .
C30 C 1.30341(13) 0.23239(9) 0.39058(9) 0.0255(4) Uani 1 1 d . . .
H30A H 1.3588 0.2644 0.3997 0.038 Uiso 1 1 calc R . .
H30B H 1.3282 0.1853 0.4010 0.038 Uiso 1 1 calc R . .
H30C H 1.2640 0.2438 0.4255 0.038 Uiso 1 1 calc R . .
O1 O 1.07973(8) 0.16519(6) 0.39689(6) 0.0223(3) Uani 1 1 d . . .
C31 C 1.12556(15) 0.09908(9) 0.40313(12) 0.0323(4) Uani 1 1 d . . .
H31A H 1.1941 0.1012 0.4375 0.039 Uiso 1 1 calc R . .
H31B H 1.1258 0.0820 0.3510 0.039 Uiso 1 1 calc R . .
C32 C 1.06410(15) 0.05352(10) 0.43790(11) 0.0319(4) Uani 1 1 d . . .
H32A H 1.1036 0.0152 0.4678 0.038 Uiso 1 1 calc R . .
H32B H 1.0077 0.0343 0.3967 0.038 Uiso 1 1 calc R . .
C33 C 1.02933(13) 0.10189(9) 0.49190(10) 0.0270(4) Uani 1 1 d . . .
H33A H 1.0654 0.0930 0.5474 0.032 Uiso 1 1 calc R . .
H33B H 0.9581 0.0962 0.4845 0.032 Uiso 1 1 calc R . .
C34 C 1.05193(12) 0.17403(9) 0.46738(9) 0.0229(4) Uani 1 1 d . . .
H34A H 0.9933 0.2039 0.4576 0.027 Uiso 1 1 calc R . .
H34B H 1.1062 0.1952 0.5088 0.027 Uiso 1 1 calc R . .
Li2 Li 0.4111(2) 0.12205(17) 0.18177(17) 0.0293(7) Uani 1 1 d . E .
O2 O 0.49293(8) 0.08345(7) 0.12371(7) 0.0345(3) Uani 1 1 d . E .
C35 C 0.46646(14) 0.08897(14) 0.04231(11) 0.0502(7) Uani 1 1 d . . .
H35A H 0.4037 0.1145 0.0216 0.060 Uiso 0.50 1 d P A 1
H35B H 0.4611 0.0437 0.0168 0.060 Uiso 0.50 1 d P B 1
H35C H 0.4213 0.1269 0.0258 0.060 Uiso 0.50 1 d P C 2
H35D H 0.4337 0.0479 0.0190 0.060 Uiso 0.50 1 d P D 2
C36 C 0.5589(5) 0.1328(3) 0.0327(4) 0.0304(13) Uani 0.50 1 d P E 1
H36A H 0.5617 0.1338 -0.0219 0.036 Uiso 0.50 1 calc PR E 1
H36B H 0.5609 0.1802 0.0534 0.036 Uiso 0.50 1 calc PR E 1
C36A C 0.5499(5) 0.1003(4) 0.0172(4) 0.0460(17) Uani 0.50 1 d P E 2
H36C H 0.5514 0.1485 -0.0003 0.055 Uiso 0.50 1 calc PR E 2
H36D H 0.5491 0.0694 -0.0270 0.055 Uiso 0.50 1 calc PR E 2
C37 C 0.63846(13) 0.08554(11) 0.08618(11) 0.0323(4) Uani 1 1 d . . .
H37A H 0.6415 0.0402 0.0622 0.039 Uiso 0.50 1 d P F 1
H37B H 0.7045 0.1074 0.1006 0.039 Uiso 0.50 1 d P G 1
H37C H 0.6859 0.1222 0.0936 0.039 Uiso 0.50 1 d P H 2
H37D H 0.6694 0.0433 0.0790 0.039 Uiso 0.50 1 d P I 2
C38 C 0.59906(14) 0.08091(16) 0.15416(13) 0.0596(8) Uani 1 1 d . E .
H38A H 0.6201 0.0373 0.1828 0.072 Uiso 1 1 calc R . .
H38B H 0.6235 0.1197 0.1905 0.072 Uiso 1 1 calc R . .
O3 O 0.28038(8) 0.11106(6) 0.11302(7) 0.0267(3) Uani 1 1 d . . .
C39 C 0.19659(12) 0.15604(10) 0.09132(10) 0.0277(4) Uani 1 1 d . . .
H39A H 0.2173 0.2041 0.0870 0.033 Uiso 1 1 calc R . .
H39B H 0.1600 0.1541 0.1305 0.033 Uiso 1 1 calc R . .
C40 C 0.13322(13) 0.12984(10) 0.01231(10) 0.0287(4) Uani 1 1 d . . .
H40A H 0.0631 0.1286 0.0104 0.034 Uiso 1 1 calc R . .
H40B H 0.1406 0.1594 -0.0306 0.034 Uiso 1 1 calc R . .
C41 C 0.1707(2) 0.05939(13) 0.00623(17) 0.0821(11) Uani 1 1 d . . .
H41A H 0.2002 0.0569 -0.0374 0.099 Uiso 1 1 calc R . .
H41B H 0.1165 0.0255 -0.0034 0.099 Uiso 1 1 calc R . .
C42 C 0.24607(15) 0.04482(10) 0.08208(13) 0.0436(6) Uani 1 1 d . . .
H42A H 0.2168 0.0197 0.1179 0.052 Uiso 1 1 calc R . .
H42B H 0.3005 0.0170 0.0739 0.052 Uiso 1 1 calc R . .
O4 O 0.42829(8) 0.07574(7) 0.27924(7) 0.0278(3) Uani 1 1 d . . .
C43 C 0.34764(12) 0.05692(9) 0.30840(10) 0.0225(4) Uani 1 1 d . . .
H43A H 0.3105 0.0178 0.2784 0.027 Uiso 1 1 calc R . .
H43B H 0.3022 0.0962 0.3047 0.027 Uiso 1 1 calc R . .
C44 C 0.39477(13) 0.03691(10) 0.39308(10) 0.0257(4) Uani 1 1 d . . .
H44A H 0.3533 0.0040 0.4114 0.031 Uiso 1 1 calc R . .
H44B H 0.4076 0.0777 0.4277 0.031 Uiso 1 1 calc R . .
C45 C 0.48994(13) 0.00357(10) 0.38947(10) 0.0299(4) Uani 1 1 d . . .
H45A H 0.5408 0.0055 0.4409 0.036 Uiso 1 1 calc R . .
H45B H 0.4793 -0.0450 0.3723 0.036 Uiso 1 1 calc R . .
C46 C 0.51860(13) 0.04695(10) 0.32958(11) 0.0296(4) Uani 1 1 d . . .
H46A H 0.5641 0.0841 0.3556 0.036 Uiso 1 1 calc R . .
H46B H 0.5514 0.0183 0.2989 0.036 Uiso 1 1 calc R . .
O5 O 0.45086(10) 0.21561(7) 0.20236(7) 0.0372(3) Uani 1 1 d . . .
C47 C 0.5255(4) 0.2266(3) 0.2796(3) 0.0433(13) Uani 0.50 1 d P J 1
H47A H 0.4940 0.2290 0.3221 0.052 Uiso 0.50 1 calc PR J 1
H47B H 0.5747 0.1891 0.2913 0.052 Uiso 0.50 1 calc PR J 1
C47A C 0.4867(3) 0.2543(2) 0.2748(2) 0.0244(9) Uani 0.50 1 d P J 2
H47C H 0.4352 0.2861 0.2811 0.029 Uiso 0.50 1 calc PR J 2
H47D H 0.5046 0.2227 0.3202 0.029 Uiso 0.50 1 calc PR J 2
C48 C 0.57080(17) 0.29216(13) 0.27060(12) 0.0499(6) Uani 1 1 d . . .
H48A H 0.6430 0.2895 0.2957 0.060 Uiso 0.50 1 d P K 1
H48B H 0.5442 0.3292 0.2957 0.060 Uiso 0.50 1 d P L 1
H48C H 0.6299 0.2650 0.2899 0.060 Uiso 0.50 1 d P M 2
H48D H 0.5782 0.3339 0.2999 0.060 Uiso 0.50 1 d P N 2
C49 C 0.54996(17) 0.30620(12) 0.18418(12) 0.0430(5) Uani 1 1 d . J .
H49A H 0.5401 0.3560 0.1729 0.052 Uiso 1 1 calc R . .
H49B H 0.6045 0.2897 0.1650 0.052 Uiso 1 1 calc R . .
C50 C 0.45691(15) 0.26640(10) 0.14716(11) 0.0344(5) Uani 1 1 d . J .
H50A H 0.3991 0.2972 0.1356 0.041 Uiso 1 1 calc R . .
H50B H 0.4597 0.2447 0.0978 0.041 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
Si1 N2 1.7358(13) . ?
Si1 C12 1.8355(17) . ?
Si1 C26 1.8777(17) . ?
Si1 C25 1.8789(17) . ?
Si1 Li1 2.732(3) . ?
N1 C5 1.3681(19) . ?
N1 C1 1.3858(19) . ?
N1 B1 1.628(2) . ?
C1 N2 1.318(2) . ?
C1 C2 1.444(2) . ?
B1 C11 1.615(2) . ?
B1 C29 1.626(2) . ?
B1 C27 1.632(2) . ?
Li1 O1 1.919(3) . ?
Li1 N2 1.958(3) . ?
Li1 C12 2.394(3) . ?
Li1 C13 2.517(3) . ?
Li1 C14 2.737(3) . ?
C2 C3 1.357(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(2) . ?
C6 C7 1.388(2) . ?
C6 C11 1.398(2) . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(2) . ?
C10 H10 0.9500 . ?
C12 C13 1.440(2) . ?
C12 C24 1.441(2) . ?
C13 C14 1.412(2) . ?
C13 C18 1.440(2) . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.431(3) . ?
C19 C20 1.400(3) . ?
C19 C24 1.441(2) . ?
C20 C21 1.368(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(3) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.530(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C31 1.431(2) . ?
O1 C34 1.4386(19) . ?
C31 C32 1.503(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.531(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Li2 O5 1.909(4) . ?
Li2 O4 1.913(3) . ?
Li2 O3 1.918(3) . ?
Li2 O2 1.926(4) . ?
O2 C35 1.397(2) . ?
O2 C38 1.449(2) . ?
C35 C36A 1.406(8) . ?
C35 C36 1.618(7) . ?
C35 H35A 0.9946 . ?
C35 H35B 0.9847 . ?
C35 H35C 0.9659 . ?
C35 H35D 0.9564 . ?
C36 C37 1.551(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36A C37 1.510(7) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37 C38 1.484(3) . ?
C37 H37A 0.9863 . ?
C37 H37B 0.9941 . ?
C37 H37C 0.9641 . ?
C37 H37D 0.9582 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O3 C42 1.430(2) . ?
O3 C39 1.438(2) . ?
C39 C40 1.524(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.485(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.489(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O4 C43 1.441(2) . ?
O4 C46 1.448(2) . ?
C43 C44 1.516(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.521(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.511(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O5 C50 1.417(2) . ?
O5 C47A 1.456(4) . ?
O5 C47 1.491(5) . ?
C47 C48 1.460(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47A C48 1.427(5) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48 C49 1.511(3) . ?
C48 H48A 0.9952 . ?
C48 H48B 0.9826 . ?
C48 H48C 0.9673 . ?
C48 H48D 0.9549 . ?
C49 C50 1.509(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 C12 104.80(7) . . ?
N2 Si1 C26 112.15(7) . . ?
C12 Si1 C26 111.62(8) . . ?
N2 Si1 C25 110.87(7) . . ?
C12 Si1 C25 109.03(7) . . ?
C26 Si1 C25 108.34(8) . . ?
N2 Si1 Li1 45.56(8) . . ?
C12 Si1 Li1 59.43(8) . . ?
C26 Si1 Li1 123.68(9) . . ?
C25 Si1 Li1 127.57(9) . . ?
C5 N1 C1 121.42(12) . . ?
C5 N1 B1 111.73(12) . . ?
C1 N1 B1 126.68(13) . . ?
N2 C1 N1 119.93(13) . . ?
N2 C1 C2 124.90(14) . . ?
N1 C1 C2 115.17(14) . . ?
C11 B1 C29 110.07(13) . . ?
C11 B1 N1 96.65(12) . . ?
C29 B1 N1 107.52(12) . . ?
C11 B1 C27 111.14(13) . . ?
C29 B1 C27 116.11(13) . . ?
N1 B1 C27 113.60(12) . . ?
O1 Li1 N2 157.75(19) . . ?
O1 Li1 C12 107.56(14) . . ?
N2 Li1 C12 80.44(11) . . ?
O1 Li1 C13 98.47(13) . . ?
N2 Li1 C13 99.13(12) . . ?
C12 Li1 C13 33.98(7) . . ?
O1 Li1 Si1 142.80(15) . . ?
N2 Li1 Si1 39.26(6) . . ?
C12 Li1 Si1 41.31(6) . . ?
C13 Li1 Si1 66.14(8) . . ?
O1 Li1 C14 107.97(13) . . ?
N2 Li1 C14 94.09(12) . . ?
C12 Li1 C14 60.48(8) . . ?
C13 Li1 C14 30.83(6) . . ?
Si1 Li1 C14 76.64(8) . . ?
C1 N2 Si1 125.57(10) . . ?
C1 N2 Li1 139.24(13) . . ?
Si1 N2 Li1 95.18(11) . . ?
C3 C2 C1 122.64(15) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 120.10(15) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 117.59(15) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 123.01(14) . . ?
N1 C5 C6 110.07(13) . . ?
C4 C5 C6 126.92(15) . . ?
C7 C6 C11 123.04(14) . . ?
C7 C6 C5 126.75(15) . . ?
C11 C6 C5 110.20(14) . . ?
C8 C7 C6 118.67(16) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.71(16) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.97(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.64(16) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 116.95(15) . . ?
C6 C11 B1 110.75(13) . . ?
C10 C11 B1 132.25(15) . . ?
C13 C12 C24 104.96(14) . . ?
C13 C12 Si1 121.88(13) . . ?
C24 C12 Si1 132.38(13) . . ?
C13 C12 Li1 77.69(12) . . ?
C24 C12 Li1 121.82(12) . . ?
Si1 C12 Li1 79.26(9) . . ?
C14 C13 C12 131.54(15) . . ?
C14 C13 C18 117.89(15) . . ?
C12 C13 C18 110.54(15) . . ?
C14 C13 Li1 83.24(12) . . ?
C12 C13 Li1 68.33(11) . . ?
C18 C13 Li1 123.92(12) . . ?
C15 C14 C13 120.12(16) . . ?
C15 C14 Li1 129.84(12) . . ?
C13 C14 Li1 65.93(11) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
Li1 C14 H14 76.5 . . ?
C14 C15 C16 121.28(18) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 120.04(17) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.23(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 132.66(17) . . ?
C17 C18 C13 120.42(18) . . ?
C19 C18 C13 106.90(15) . . ?
C20 C19 C18 131.63(18) . . ?
C20 C19 C24 120.80(18) . . ?
C18 C19 C24 107.57(15) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.05(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.21(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C12 132.56(17) . . ?
C23 C24 C19 117.41(16) . . ?
C12 C24 C19 110.02(16) . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C28 C27 B1 114.76(13) . . ?
C28 C27 H27A 108.6 . . ?
B1 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
B1 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 B1 113.11(13) . . ?
C30 C29 H29A 109.0 . . ?
B1 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
B1 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O1 C34 106.00(13) . . ?
C31 O1 Li1 124.81(14) . . ?
C34 O1 Li1 125.22(14) . . ?
O1 C31 C32 104.71(15) . . ?
O1 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O1 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 C33 103.58(15) . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C33 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C32 C33 C34 104.34(14) . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C34 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
O1 C34 C33 106.06(14) . . ?
O1 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O5 Li2 O4 108.74(16) . . ?
O5 Li2 O3 114.01(17) . . ?
O4 Li2 O3 111.85(16) . . ?
O5 Li2 O2 106.44(15) . . ?
O4 Li2 O2 111.86(17) . . ?
O3 Li2 O2 103.77(15) . . ?
C35 O2 C38 109.05(15) . . ?
C35 O2 Li2 120.76(14) . . ?
C38 O2 Li2 122.70(16) . . ?
O2 C35 C36A 110.5(3) . . ?
O2 C35 C36 99.9(3) . . ?
C36A C35 C36 25.0(3) . . ?
O2 C35 H35A 111.4 . . ?
C36A C35 H35A 123.6 . . ?
C36 C35 H35A 111.6 . . ?
O2 C35 H35B 112.1 . . ?
C36A C35 H35B 87.1 . . ?
C36 C35 H35B 112.1 . . ?
H35A C35 H35B 109.6 . . ?
O2 C35 H35C 109.2 . . ?
C36A C35 H35C 109.4 . . ?
C36 C35 H35C 93.2 . . ?
H35A C35 H35C 19.9 . . ?
H35B C35 H35C 126.0 . . ?
O2 C35 H35D 109.8 . . ?
C36A C35 H35D 110.0 . . ?
C36 C35 H35D 134.5 . . ?
H35A C35 H35D 89.1 . . ?
H35B C35 H35D 24.5 . . ?
H35C C35 H35D 108.0 . . ?
C37 C36 C35 95.3(3) . . ?
C37 C36 H36A 112.7 . . ?
C35 C36 H36A 112.7 . . ?
C37 C36 H36B 112.7 . . ?
C35 C36 H36B 112.7 . . ?
H36A C36 H36B 110.2 . . ?
C35 C36A C37 106.9(5) . . ?
C35 C36A H36C 110.4 . . ?
C37 C36A H36C 110.4 . . ?
C35 C36A H36D 110.4 . . ?
C37 C36A H36D 110.4 . . ?
H36C C36A H36D 108.6 . . ?
C38 C37 C36A 104.8(3) . . ?
C38 C37 C36 99.0(3) . . ?
C36A C37 C36 25.9(3) . . ?
C38 C37 H37A 112.2 . . ?
C36A C37 H37A 87.0 . . ?
C36 C37 H37A 112.2 . . ?
C38 C37 H37B 111.7 . . ?
C36A C37 H37B 129.0 . . ?
C36 C37 H37B 111.8 . . ?
H37A C37 H37B 109.6 . . ?
C38 C37 H37C 110.5 . . ?
C36A C37 H37C 110.8 . . ?
C36 C37 H37C 90.2 . . ?
H37A C37 H37C 127.0 . . ?
H37B C37 H37C 22.7 . . ?
C38 C37 H37D 110.9 . . ?
C36A C37 H37D 111.1 . . ?
C36 C37 H37D 134.9 . . ?
H37A C37 H37D 25.3 . . ?
H37B C37 H37D 87.9 . . ?
H37C C37 H37D 108.7 . . ?
O2 C38 C37 107.08(16) . . ?
O2 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O2 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
C42 O3 C39 106.34(13) . . ?
C42 O3 Li2 120.35(15) . . ?
C39 O3 Li2 132.66(15) . . ?
O3 C39 C40 105.39(14) . . ?
O3 C39 H39A 110.7 . . ?
C40 C39 H39A 110.7 . . ?
O3 C39 H39B 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C41 C40 C39 104.41(15) . . ?
C41 C40 H40A 110.9 . . ?
C39 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C40 C41 C42 106.67(18) . . ?
C40 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O3 C42 C41 104.72(17) . . ?
O3 C42 H42A 110.8 . . ?
C41 C42 H42A 110.8 . . ?
O3 C42 H42B 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C43 O4 C46 109.47(12) . . ?
C43 O4 Li2 123.17(13) . . ?
C46 O4 Li2 126.95(14) . . ?
O4 C43 C44 105.12(13) . . ?
O4 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O4 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C43 C44 C45 101.84(14) . . ?
C43 C44 H44A 111.4 . . ?
C45 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
C45 C44 H44B 111.4 . . ?
H44A C44 H44B 109.3 . . ?
C46 C45 C44 102.83(15) . . ?
C46 C45 H45A 111.2 . . ?
C44 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
O4 C46 C45 106.33(14) . . ?
O4 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
O4 C46 H46B 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C50 O5 C47A 100.5(2) . . ?
C50 O5 C47 112.0(2) . . ?
C47A O5 C47 29.9(2) . . ?
C50 O5 Li2 127.23(14) . . ?
C47A O5 Li2 132.2(2) . . ?
C47 O5 Li2 113.9(2) . . ?
C48 C47 O5 103.9(3) . . ?
C48 C47 H47A 111.0 . . ?
O5 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
O5 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C48 C47A O5 107.4(3) . . ?
C48 C47A H47C 110.2 . . ?
O5 C47A H47C 110.2 . . ?
C48 C47A H47D 110.2 . . ?
O5 C47A H47D 110.2 . . ?
H47C C47A H47D 108.5 . . ?
C47A C48 C47 30.5(2) . . ?
C47A C48 C49 103.4(2) . . ?
C47 C48 C49 108.1(2) . . ?
C47A C48 H48A 136.2 . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48A 109.7 . . ?
C47A C48 H48B 84.9 . . ?
C47 C48 H48B 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C47A C48 H48C 110.9 . . ?
C47 C48 H48C 81.4 . . ?
C49 C48 H48C 110.6 . . ?
H48A C48 H48C 30.1 . . ?
H48B C48 H48C 130.5 . . ?
C47A C48 H48D 111.6 . . ?
C47 C48 H48D 131.5 . . ?
C49 C48 H48D 111.4 . . ?
H48A C48 H48D 82.2 . . ?
H48B C48 H48D 28.5 . . ?
H48C C48 H48D 108.9 . . ?
C50 C49 C48 103.85(17) . . ?
C50 C49 H49A 111.0 . . ?
C48 C49 H49A 111.0 . . ?
C50 C49 H49B 111.0 . . ?
C48 C49 H49B 111.0 . . ?
H49A C49 H49B 109.0 . . ?
O5 C50 C49 106.08(15) . . ?
O5 C50 H50A 110.5 . . ?
C49 C50 H50A 110.5 . . ?
O5 C50 H50B 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 N2 178.00(14) . . . . ?
B1 N1 C1 N2 3.1(2) . . . . ?
C5 N1 C1 C2 -1.7(2) . . . . ?
B1 N1 C1 C2 -176.58(14) . . . . ?
C5 N1 B1 C11 7.43(15) . . . . ?
C1 N1 B1 C11 -177.25(14) . . . . ?
C5 N1 B1 C29 -106.09(14) . . . . ?
C1 N1 B1 C29 69.23(18) . . . . ?
C5 N1 B1 C27 123.99(15) . . . . ?
C1 N1 B1 C27 -60.7(2) . . . . ?
N2 Si1 Li1 O1 -143.8(3) . . . . ?
C12 Si1 Li1 O1 42.0(2) . . . . ?
C26 Si1 Li1 O1 -54.9(3) . . . . ?
C25 Si1 Li1 O1 133.4(2) . . . . ?
C12 Si1 Li1 N2 -174.17(14) . . . . ?
C26 Si1 Li1 N2 88.91(12) . . . . ?
C25 Si1 Li1 N2 -82.83(13) . . . . ?
N2 Si1 Li1 C12 174.17(14) . . . . ?
C26 Si1 Li1 C12 -96.92(11) . . . . ?
C25 Si1 Li1 C12 91.34(11) . . . . ?
N2 Si1 Li1 C13 144.65(13) . . . . ?
C12 Si1 Li1 C13 -29.52(8) . . . . ?
C26 Si1 Li1 C13 -126.44(9) . . . . ?
C25 Si1 Li1 C13 61.82(12) . . . . ?
N2 Si1 Li1 C14 113.97(12) . . . . ?
C12 Si1 Li1 C14 -60.20(9) . . . . ?
C26 Si1 Li1 C14 -157.12(8) . . . . ?
C25 Si1 Li1 C14 31.14(13) . . . . ?
N1 C1 N2 Si1 176.22(11) . . . . ?
C2 C1 N2 Si1 -4.1(2) . . . . ?
N1 C1 N2 Li1 -5.1(3) . . . . ?
C2 C1 N2 Li1 174.53(19) . . . . ?
C12 Si1 N2 C1 -175.67(13) . . . . ?
C26 Si1 N2 C1 63.07(16) . . . . ?
C25 Si1 N2 C1 -58.18(15) . . . . ?
Li1 Si1 N2 C1 179.14(19) . . . . ?
C12 Si1 N2 Li1 5.19(12) . . . . ?
C26 Si1 N2 Li1 -116.07(12) . . . . ?
C25 Si1 N2 Li1 122.68(12) . . . . ?
O1 Li1 N2 C1 -69.5(6) . . . . ?
C12 Li1 N2 C1 177.18(19) . . . . ?
C13 Li1 N2 C1 148.67(18) . . . . ?
Si1 Li1 N2 C1 -178.9(2) . . . . ?
C14 Li1 N2 C1 118.0(2) . . . . ?
O1 Li1 N2 Si1 109.5(5) . . . . ?
C12 Li1 N2 Si1 -3.90(9) . . . . ?
C13 Li1 N2 Si1 -32.41(12) . . . . ?
C14 Li1 N2 Si1 -63.04(10) . . . . ?
N2 C1 C2 C3 -176.78(16) . . . . ?
N1 C1 C2 C3 2.9(2) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C1 N1 C5 C4 -0.5(2) . . . . ?
B1 N1 C5 C4 175.15(14) . . . . ?
C1 N1 C5 C6 178.80(13) . . . . ?
B1 N1 C5 C6 -5.59(17) . . . . ?
C3 C4 C5 N1 1.5(2) . . . . ?
C3 C4 C5 C6 -177.59(15) . . . . ?
N1 C5 C6 C7 -178.40(15) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
N1 C5 C6 C11 0.66(18) . . . . ?
C4 C5 C6 C11 179.89(15) . . . . ?
C11 C6 C7 C8 -0.8(2) . . . . ?
C5 C6 C7 C8 178.19(16) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C7 C6 C11 C10 1.5(2) . . . . ?
C5 C6 C11 C10 -177.63(14) . . . . ?
C7 C6 C11 B1 -176.34(15) . . . . ?
C5 C6 C11 B1 4.55(18) . . . . ?
C9 C10 C11 C6 -1.3(2) . . . . ?
C9 C10 C11 B1 175.98(16) . . . . ?
C29 B1 C11 C6 104.51(14) . . . . ?
N1 B1 C11 C6 -6.91(16) . . . . ?
C27 B1 C11 C6 -125.42(14) . . . . ?
C29 B1 C11 C10 -72.9(2) . . . . ?
N1 B1 C11 C10 175.72(16) . . . . ?
C27 B1 C11 C10 57.2(2) . . . . ?
N2 Si1 C12 C13 63.77(13) . . . . ?
C26 Si1 C12 C13 -174.63(12) . . . . ?
C25 Si1 C12 C13 -54.98(14) . . . . ?
Li1 Si1 C12 C13 68.07(14) . . . . ?
N2 Si1 C12 C24 -127.91(15) . . . . ?
C26 Si1 C12 C24 -6.30(17) . . . . ?
C25 Si1 C12 C24 113.35(15) . . . . ?
Li1 Si1 C12 C24 -123.61(18) . . . . ?
N2 Si1 C12 Li1 -4.30(10) . . . . ?
C26 Si1 C12 Li1 117.31(10) . . . . ?
C25 Si1 C12 Li1 -123.05(10) . . . . ?
O1 Li1 C12 C13 78.85(16) . . . . ?
N2 Li1 C12 C13 -122.53(13) . . . . ?
Si1 Li1 C12 C13 -126.27(12) . . . . ?
C14 Li1 C12 C13 -22.26(9) . . . . ?
O1 Li1 C12 C24 -21.3(2) . . . . ?
N2 Li1 C12 C24 137.35(15) . . . . ?
C13 Li1 C12 C24 -100.12(17) . . . . ?
Si1 Li1 C12 C24 133.61(16) . . . . ?
C14 Li1 C12 C24 -122.37(15) . . . . ?
O1 Li1 C12 Si1 -154.87(15) . . . . ?
N2 Li1 C12 Si1 3.74(9) . . . . ?
C13 Li1 C12 Si1 126.27(12) . . . . ?
C14 Li1 C12 Si1 104.01(8) . . . . ?
C24 C12 C13 C14 178.60(15) . . . . ?
Si1 C12 C13 C14 -10.3(2) . . . . ?
Li1 C12 C13 C14 58.58(18) . . . . ?
C24 C12 C13 C18 0.53(16) . . . . ?
Si1 C12 C13 C18 171.63(11) . . . . ?
Li1 C12 C13 C18 -119.49(13) . . . . ?
C24 C12 C13 Li1 120.02(13) . . . . ?
Si1 C12 C13 Li1 -68.88(12) . . . . ?
O1 Li1 C13 C14 111.06(14) . . . . ?
N2 Li1 C13 C14 -82.61(14) . . . . ?
C12 Li1 C13 C14 -139.97(15) . . . . ?
Si1 Li1 C13 C14 -104.38(10) . . . . ?
O1 Li1 C13 C12 -108.97(15) . . . . ?
N2 Li1 C13 C12 57.36(14) . . . . ?
Si1 Li1 C13 C12 35.59(9) . . . . ?
C14 Li1 C13 C12 139.97(15) . . . . ?
O1 Li1 C13 C18 -8.1(2) . . . . ?
N2 Li1 C13 C18 158.18(16) . . . . ?
C12 Li1 C13 C18 100.82(18) . . . . ?
Si1 Li1 C13 C18 136.41(15) . . . . ?
C14 Li1 C13 C18 -119.21(19) . . . . ?
C12 C13 C14 C15 -176.50(16) . . . . ?
C18 C13 C14 C15 1.5(2) . . . . ?
Li1 C13 C14 C15 -123.51(15) . . . . ?
C12 C13 C14 Li1 -53.00(16) . . . . ?
C18 C13 C14 Li1 124.96(15) . . . . ?
O1 Li1 C14 C15 34.0(2) . . . . ?
N2 Li1 C14 C15 -148.93(18) . . . . ?
C12 Li1 C14 C15 134.47(19) . . . . ?
C13 Li1 C14 C15 110.1(2) . . . . ?
Si1 Li1 C14 C15 175.64(18) . . . . ?
O1 Li1 C14 C13 -76.02(15) . . . . ?
N2 Li1 C14 C13 101.00(14) . . . . ?
C12 Li1 C14 C13 24.40(9) . . . . ?
Si1 Li1 C14 C13 65.57(10) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
Li1 C14 C15 C16 -83.3(2) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 C19 177.64(17) . . . . ?
C16 C17 C18 C13 -0.3(2) . . . . ?
C14 C13 C18 C17 -0.9(2) . . . . ?
C12 C13 C18 C17 177.45(14) . . . . ?
Li1 C13 C18 C17 100.35(19) . . . . ?
C14 C13 C18 C19 -179.35(13) . . . . ?
C12 C13 C18 C19 -0.99(17) . . . . ?
Li1 C13 C18 C19 -78.09(18) . . . . ?
C17 C18 C19 C20 3.0(3) . . . . ?
C13 C18 C19 C20 -178.88(16) . . . . ?
C17 C18 C19 C24 -177.13(17) . . . . ?
C13 C18 C19 C24 1.03(17) . . . . ?
C18 C19 C20 C21 179.09(17) . . . . ?
C24 C19 C20 C21 -0.8(2) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C12 -178.07(16) . . . . ?
C22 C23 C24 C19 0.6(2) . . . . ?
C13 C12 C24 C23 178.92(16) . . . . ?
Si1 C12 C24 C23 9.2(3) . . . . ?
Li1 C12 C24 C23 -96.5(2) . . . . ?
C13 C12 C24 C19 0.13(16) . . . . ?
Si1 C12 C24 C19 -169.62(12) . . . . ?
Li1 C12 C24 C19 84.75(17) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C18 C19 C24 C23 -179.73(13) . . . . ?
C20 C19 C24 C12 179.19(14) . . . . ?
C18 C19 C24 C12 -0.74(17) . . . . ?
C11 B1 C27 C28 69.99(16) . . . . ?
C29 B1 C27 C28 -163.19(13) . . . . ?
N1 B1 C27 C28 -37.73(19) . . . . ?
C11 B1 C29 C30 70.31(17) . . . . ?
N1 B1 C29 C30 174.47(13) . . . . ?
C27 B1 C29 C30 -57.04(18) . . . . ?
N2 Li1 O1 C31 -29.8(5) . . . . ?
C12 Li1 O1 C31 78.50(19) . . . . ?
C13 Li1 O1 C31 112.17(16) . . . . ?
Si1 Li1 O1 C31 50.9(3) . . . . ?
C14 Li1 O1 C31 142.35(14) . . . . ?
N2 Li1 O1 C34 175.8(4) . . . . ?
C12 Li1 O1 C34 -75.93(19) . . . . ?
C13 Li1 O1 C34 -42.26(19) . . . . ?
Si1 Li1 O1 C34 -103.5(3) . . . . ?
C14 Li1 O1 C34 -12.1(2) . . . . ?
C34 O1 C31 C32 40.57(18) . . . . ?
Li1 O1 C31 C32 -117.90(17) . . . . ?
O1 C31 C32 C33 -33.18(18) . . . . ?
C31 C32 C33 C34 14.07(18) . . . . ?
C31 O1 C34 C33 -31.01(17) . . . . ?
Li1 O1 C34 C33 127.35(16) . . . . ?
C32 C33 C34 O1 9.48(17) . . . . ?
O5 Li2 O2 C35 -87.0(2) . . . . ?
O4 Li2 O2 C35 154.34(18) . . . . ?
O3 Li2 O2 C35 33.6(2) . . . . ?
O5 Li2 O2 C38 59.4(2) . . . . ?
O4 Li2 O2 C38 -59.2(2) . . . . ?
O3 Li2 O2 C38 -179.96(17) . . . . ?
C38 O2 C35 C36A -8.6(4) . . . . ?
Li2 O2 C35 C36A 142.0(3) . . . . ?
C38 O2 C35 C36 -32.0(3) . . . . ?
Li2 O2 C35 C36 118.5(3) . . . . ?
O2 C35 C36 C37 50.2(3) . . . . ?
C36A C35 C36 C37 -67.8(11) . . . . ?
O2 C35 C36A C37 13.1(5) . . . . ?
C36 C35 C36A C37 81.4(11) . . . . ?
C35 C36A C37 C38 -12.3(5) . . . . ?
C35 C36A C37 C36 -92.4(11) . . . . ?
C35 C36 C37 C38 -48.8(3) . . . . ?
C35 C36 C37 C36A 56.6(10) . . . . ?
C35 O2 C38 C37 0.3(3) . . . . ?
Li2 O2 C38 C37 -149.58(19) . . . . ?
C36A C37 C38 O2 7.3(4) . . . . ?
C36 C37 C38 O2 33.1(3) . . . . ?
O5 Li2 O3 C42 169.77(17) . . . . ?
O4 Li2 O3 C42 -66.3(2) . . . . ?
O2 Li2 O3 C42 54.4(2) . . . . ?
O5 Li2 O3 C39 -20.9(3) . . . . ?
O4 Li2 O3 C39 103.0(2) . . . . ?
O2 Li2 O3 C39 -136.22(17) . . . . ?
C42 O3 C39 C40 -32.92(19) . . . . ?
Li2 O3 C39 C40 156.64(17) . . . . ?
O3 C39 C40 C41 16.7(2) . . . . ?
C39 C40 C41 C42 4.7(3) . . . . ?
C39 O3 C42 C41 35.9(2) . . . . ?
Li2 O3 C42 C41 -152.3(2) . . . . ?
C40 C41 C42 O3 -24.6(3) . . . . ?
O5 Li2 O4 C43 106.04(17) . . . . ?
O3 Li2 O4 C43 -20.8(3) . . . . ?
O2 Li2 O4 C43 -136.69(16) . . . . ?
O5 Li2 O4 C46 -82.1(2) . . . . ?
O3 Li2 O4 C46 151.07(16) . . . . ?
O2 Li2 O4 C46 35.1(3) . . . . ?
C46 O4 C43 C44 19.34(18) . . . . ?
Li2 O4 C43 C44 -167.58(16) . . . . ?
O4 C43 C44 C45 -34.81(18) . . . . ?
C43 C44 C45 C46 36.74(18) . . . . ?
C43 O4 C46 C45 4.42(19) . . . . ?
Li2 O4 C46 C45 -168.33(17) . . . . ?
C44 C45 C46 O4 -26.09(19) . . . . ?
O4 Li2 O5 C50 174.95(16) . . . . ?
O3 Li2 O5 C50 -59.5(3) . . . . ?
O2 Li2 O5 C50 54.3(2) . . . . ?
O4 Li2 O5 C47A -1.9(3) . . . . ?
O3 Li2 O5 C47A 123.7(3) . . . . ?
O2 Li2 O5 C47A -122.6(3) . . . . ?
O4 Li2 O5 C47 26.7(3) . . . . ?
O3 Li2 O5 C47 152.2(3) . . . . ?
O2 Li2 O5 C47 -94.0(3) . . . . ?
C50 O5 C47 C48 6.1(5) . . . . ?
C47A O5 C47 C48 -66.1(6) . . . . ?
Li2 O5 C47 C48 159.3(3) . . . . ?
C50 O5 C47A C48 -44.0(3) . . . . ?
C47 O5 C47A C48 72.1(6) . . . . ?
Li2 O5 C47A C48 133.4(3) . . . . ?
O5 C47A C48 C47 -72.4(6) . . . . ?
O5 C47A C48 C49 30.6(3) . . . . ?
O5 C47 C48 C47A 66.2(5) . . . . ?
O5 C47 C48 C49 -19.5(5) . . . . ?
C47A C48 C49 C50 -6.0(3) . . . . ?
C47 C48 C49 C50 25.4(4) . . . . ?
C47A O5 C50 C49 38.5(3) . . . . ?
C47 O5 C50 C49 9.7(3) . . . . ?
Li2 O5 C50 C49 -139.11(18) . . . . ?
C48 C49 C50 O5 -20.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_buch45
_database_code_depnum_ccdc_archive 'CCDC 1050437'
_audit_update_record             
;
2015-02-19 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'compound Zr-1' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H39 B Cl2 N2 O Si Zr'
_chemical_formula_sum            'C34 H39 B Cl2 N2 O Si Zr'
_chemical_formula_weight         692.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.8424(6)
_cell_length_b                   12.4631(9)
_cell_length_c                   16.1075(12)
_cell_angle_alpha                105.517(4)
_cell_angle_beta                 91.645(3)
_cell_angle_gamma                106.554(3)
_cell_volume                     1628.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8670
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      30.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35338
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         30.66
_reflns_number_total             9935
_reflns_number_gt                8670
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+0.6444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0064(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9935
_refine_ls_number_parameters     402
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.190399(13) 0.660401(11) 0.221721(8) 0.01343(4) Uani 1 1 d . . .
Cl1 Cl 0.16187(4) 0.51815(3) 0.08548(2) 0.02202(7) Uani 1 1 d . . .
Cl2 Cl -0.01280(4) 0.70588(3) 0.30918(2) 0.02024(7) Uani 1 1 d . . .
Si1 Si 0.49104(4) 0.65180(3) 0.29326(2) 0.01405(7) Uani 1 1 d . . .
N1 N 0.15667(12) 0.43922(9) 0.36529(7) 0.01310(19) Uani 1 1 d . . .
O1 O 0.12990(11) 0.77494(8) 0.14753(6) 0.01721(18) Uani 1 1 d . E .
B1 B 0.06148(16) 0.34283(12) 0.27379(9) 0.0145(2) Uani 1 1 d . . .
N2 N 0.28884(12) 0.59607(9) 0.30932(7) 0.01345(19) Uani 1 1 d . . .
C1 C 0.24492(14) 0.55233(11) 0.37918(8) 0.0136(2) Uani 1 1 d . . .
C2 C 0.29181(15) 0.62423(12) 0.46480(8) 0.0177(2) Uani 1 1 d . . .
H2 H 0.3488 0.7046 0.4752 0.021 Uiso 1 1 calc R . .
C3 C 0.25608(16) 0.57947(12) 0.53396(8) 0.0192(2) Uani 1 1 d . . .
H3 H 0.2879 0.6289 0.5917 0.023 Uiso 1 1 calc R . .
C4 C 0.17377(16) 0.46234(12) 0.51911(8) 0.0179(2) Uani 1 1 d . . .
H4 H 0.1519 0.4295 0.5659 0.022 Uiso 1 1 calc R . .
C5 C 0.12414(14) 0.39419(11) 0.43402(8) 0.0146(2) Uani 1 1 d . . .
C6 C 0.03139(15) 0.27098(11) 0.40386(8) 0.0158(2) Uani 1 1 d . . .
C7 C -0.01156(14) 0.23644(11) 0.31390(8) 0.0154(2) Uani 1 1 d . . .
C8 C -0.09871(15) 0.11968(12) 0.27542(9) 0.0189(2) Uani 1 1 d . . .
H8 H -0.1316 0.0934 0.2148 0.023 Uiso 1 1 calc R . .
C9 C -0.13823(16) 0.04126(12) 0.32432(9) 0.0210(3) Uani 1 1 d . . .
H9 H -0.1967 -0.0381 0.2968 0.025 Uiso 1 1 calc R . .
C10 C -0.09254(17) 0.07823(13) 0.41355(9) 0.0223(3) Uani 1 1 d . . .
H10 H -0.1192 0.0239 0.4464 0.027 Uiso 1 1 calc R . .
C11 C -0.00844(16) 0.19398(12) 0.45437(9) 0.0200(3) Uani 1 1 d . . .
H11 H 0.0214 0.2203 0.5153 0.024 Uiso 1 1 calc R . .
C12 C -0.07207(15) 0.39541(12) 0.24219(8) 0.0168(2) Uani 1 1 d . . .
H12A H -0.1251 0.4248 0.2929 0.020 Uiso 1 1 calc R . .
H12B H -0.0177 0.4629 0.2214 0.020 Uiso 1 1 calc R . .
C13 C -0.19835(18) 0.30841(13) 0.17083(10) 0.0260(3) Uani 1 1 d . . .
H13A H -0.1473 0.2771 0.1207 0.039 Uiso 1 1 calc R . .
H13B H -0.2701 0.3477 0.1535 0.039 Uiso 1 1 calc R . .
H13C H -0.2591 0.2443 0.1923 0.039 Uiso 1 1 calc R . .
C14 C 0.18211(15) 0.31224(11) 0.20399(8) 0.0162(2) Uani 1 1 d . . .
H14A H 0.1199 0.2515 0.1517 0.019 Uiso 1 1 calc R . .
H14B H 0.2341 0.3831 0.1864 0.019 Uiso 1 1 calc R . .
C15 C 0.31060(17) 0.26902(13) 0.23725(9) 0.0221(3) Uani 1 1 d . . .
H15A H 0.3724 0.3281 0.2894 0.033 Uiso 1 1 calc R . .
H15B H 0.3810 0.2552 0.1924 0.033 Uiso 1 1 calc R . .
H15C H 0.2607 0.1960 0.2513 0.033 Uiso 1 1 calc R . .
C16 C 0.48161(15) 0.94984(11) 0.23967(8) 0.0167(2) Uani 1 1 d . . .
C17 C 0.47475(17) 1.06246(12) 0.27561(9) 0.0217(3) Uani 1 1 d . . .
H17 H 0.5098 1.1202 0.2462 0.026 Uiso 1 1 calc R . .
C18 C 0.41613(18) 1.08991(13) 0.35504(10) 0.0243(3) Uani 1 1 d . . .
H18 H 0.4107 1.1668 0.3798 0.029 Uiso 1 1 calc R . .
C19 C 0.36524(17) 1.00607(12) 0.39868(9) 0.0218(3) Uani 1 1 d . . .
H19 H 0.3235 1.0261 0.4524 0.026 Uiso 1 1 calc R . .
C20 C 0.37442(15) 0.89322(12) 0.36496(8) 0.0173(2) Uani 1 1 d . . .
H20 H 0.3407 0.8368 0.3956 0.021 Uiso 1 1 calc R . .
C21 C 0.43435(14) 0.86408(11) 0.28490(8) 0.0151(2) Uani 1 1 d . . .
C22 C 0.45489(14) 0.75265(11) 0.23328(8) 0.0148(2) Uani 1 1 d . . .
C23 C 0.52012(14) 0.77860(12) 0.15514(8) 0.0165(2) Uani 1 1 d . . .
C24 C 0.53464(15) 0.89602(12) 0.15887(9) 0.0183(2) Uani 1 1 d . . .
C25 C 0.58767(18) 0.94007(13) 0.09007(9) 0.0248(3) Uani 1 1 d . . .
H25 H 0.5968 1.0187 0.0925 0.030 Uiso 1 1 calc R . .
C26 C 0.62654(19) 0.86736(15) 0.01850(10) 0.0299(3) Uani 1 1 d . . .
H26 H 0.6621 0.8963 -0.0287 0.036 Uiso 1 1 calc R . .
C27 C 0.61412(19) 0.75172(14) 0.01474(10) 0.0287(3) Uani 1 1 d . . .
H27 H 0.6428 0.7034 -0.0347 0.034 Uiso 1 1 calc R . .
C28 C 0.56051(16) 0.70645(13) 0.08208(9) 0.0225(3) Uani 1 1 d . . .
H28 H 0.5513 0.6275 0.0787 0.027 Uiso 1 1 calc R . .
C29 C 0.57136(16) 0.53867(12) 0.22714(9) 0.0216(3) Uani 1 1 d . . .
H29A H 0.5873 0.4880 0.2616 0.032 Uiso 1 1 calc R . .
H29B H 0.6731 0.5765 0.2092 0.032 Uiso 1 1 calc R . .
H29C H 0.4962 0.4917 0.1756 0.032 Uiso 1 1 calc R . .
C30 C 0.62454(15) 0.73229(13) 0.39613(9) 0.0214(3) Uani 1 1 d . . .
H30A H 0.5878 0.7970 0.4284 0.032 Uiso 1 1 calc R . .
H30B H 0.7330 0.7632 0.3828 0.032 Uiso 1 1 calc R . .
H30C H 0.6230 0.6790 0.4313 0.032 Uiso 1 1 calc R . .
C31 C 0.07469(18) 0.87702(13) 0.18556(9) 0.0231(3) Uani 1 1 d . . .
H31A H 0.1296 0.9202 0.2446 0.028 Uiso 0.83 1 d P A 1
H31B H -0.0413 0.8526 0.1885 0.028 Uiso 0.83 1 d P B 1
H31C H 0.1522 0.9340 0.2308 0.028 Uiso 0.17 1 d P C 2
H31D H -0.0236 0.8536 0.2092 0.028 Uiso 0.17 1 d P D 2
C32 C 0.1179(3) 0.9515(2) 0.12353(14) 0.0231(4) Uani 0.83 1 d P E 1
H32A H 0.2318 0.9976 0.1343 0.028 Uiso 0.83 1 calc PR E 1
H32B H 0.0525 1.0050 0.1277 0.028 Uiso 0.83 1 calc PR E 1
C33 C 0.0790(3) 0.8571(2) 0.03547(13) 0.0225(4) Uani 0.83 1 d P E 1
H33A H -0.0368 0.8265 0.0174 0.027 Uiso 0.83 1 calc PR E 1
H33B H 0.1333 0.8876 -0.0101 0.027 Uiso 0.83 1 calc PR E 1
C32A C 0.0534(15) 0.9249(12) 0.1137(9) 0.031(3) Uani 0.17 1 d PU E 2
H32C H -0.0596 0.8977 0.0893 0.037 Uiso 0.17 1 calc PR E 2
H32D H 0.0895 1.0114 0.1334 0.037 Uiso 0.17 1 calc PR E 2
C33A C 0.146(2) 0.8834(14) 0.0527(10) 0.045(3) Uani 0.17 1 d PU E 2
H33C H 0.2560 0.9364 0.0657 0.054 Uiso 0.17 1 calc PR E 2
H33D H 0.1035 0.8807 -0.0057 0.054 Uiso 0.17 1 calc PR E 2
C34 C 0.14313(17) 0.76379(12) 0.05443(8) 0.0195(3) Uani 1 1 d . . .
H34A H 0.0796 0.6850 0.0183 0.023 Uiso 0.83 1 calc PR E 1
H34B H 0.2552 0.7771 0.0425 0.023 Uiso 0.83 1 calc PR E 1
H34C H 0.0534 0.7047 0.0183 0.023 Uiso 0.17 1 d P F 2
H34D H 0.2390 0.7472 0.0373 0.023 Uiso 0.17 1 d P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 N2 2.0795(10) . ?
Zr1 O1 2.2501(9) . ?
Zr1 C22 2.2703(12) . ?
Zr1 Cl1 2.3779(4) . ?
Zr1 Cl2 2.4151(3) . ?
Zr1 C21 2.7394(13) . ?
Zr1 Si1 2.9084(4) . ?
Si1 N2 1.7779(11) . ?
Si1 C29 1.8541(14) . ?
Si1 C30 1.8625(14) . ?
Si1 C22 1.8645(13) . ?
N1 C1 1.3566(16) . ?
N1 C5 1.3720(15) . ?
N1 B1 1.6520(17) . ?
O1 C31 1.4786(16) . ?
O1 C34 1.4798(15) . ?
B1 C7 1.6084(19) . ?
B1 C14 1.6181(19) . ?
B1 C12 1.6334(19) . ?
N2 C1 1.3953(15) . ?
C1 C2 1.4039(17) . ?
C2 C3 1.3801(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.3841(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3866(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.4584(18) . ?
C6 C11 1.3959(18) . ?
C6 C7 1.4039(17) . ?
C7 C8 1.3952(18) . ?
C8 C9 1.3895(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.5209(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5286(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3873(19) . ?
C16 C21 1.4238(18) . ?
C16 C24 1.4529(18) . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3923(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.4050(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.4790(17) . ?
C22 C23 1.4747(17) . ?
C23 C28 1.4008(18) . ?
C23 C24 1.4168(19) . ?
C24 C25 1.3992(19) . ?
C25 C26 1.382(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
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 C32A 1.467(13) . ?
C31 C32 1.524(3) . ?
C31 H31A 0.9901 . ?
C31 H31B 0.9893 . ?
C31 H31C 0.9602 . ?
C31 H31D 0.9589 . ?
C32 C33 1.537(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32A C33A 1.38(2) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34 1.493(15) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9601 . ?
C34 H34D 0.9594 . ?

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
N2 Zr1 O1 164.84(4) . . ?
N2 Zr1 C22 76.12(4) . . ?
O1 Zr1 C22 92.57(4) . . ?
N2 Zr1 Cl1 104.63(3) . . ?
O1 Zr1 Cl1 86.91(3) . . ?
C22 Zr1 Cl1 99.18(3) . . ?
N2 Zr1 Cl2 95.21(3) . . ?
O1 Zr1 Cl2 84.64(3) . . ?
C22 Zr1 Cl2 131.37(3) . . ?
Cl1 Zr1 Cl2 128.976(13) . . ?
N2 Zr1 C21 87.09(4) . . ?
O1 Zr1 C21 78.06(4) . . ?
C22 Zr1 C21 32.67(4) . . ?
Cl1 Zr1 C21 126.66(3) . . ?
Cl2 Zr1 C21 100.43(3) . . ?
N2 Zr1 Si1 37.30(3) . . ?
O1 Zr1 Si1 132.43(3) . . ?
C22 Zr1 Si1 39.86(3) . . ?
Cl1 Zr1 Si1 98.439(12) . . ?
Cl2 Zr1 Si1 123.534(12) . . ?
C21 Zr1 Si1 60.89(3) . . ?
N2 Si1 C29 113.30(6) . . ?
N2 Si1 C30 113.48(6) . . ?
C29 Si1 C30 109.57(6) . . ?
N2 Si1 C22 94.99(5) . . ?
C29 Si1 C22 112.97(6) . . ?
C30 Si1 C22 111.96(6) . . ?
N2 Si1 Zr1 45.13(3) . . ?
C29 Si1 Zr1 115.99(5) . . ?
C30 Si1 Zr1 134.39(4) . . ?
C22 Si1 Zr1 51.30(4) . . ?
C1 N1 C5 120.13(11) . . ?
C1 N1 B1 128.95(10) . . ?
C5 N1 B1 110.65(10) . . ?
C31 O1 C34 108.77(9) . . ?
C31 O1 Zr1 124.89(8) . . ?
C34 O1 Zr1 126.31(7) . . ?
C7 B1 C14 111.42(10) . . ?
C7 B1 C12 113.36(10) . . ?
C14 B1 C12 115.60(10) . . ?
C7 B1 N1 96.88(9) . . ?
C14 B1 N1 111.90(10) . . ?
C12 B1 N1 105.97(10) . . ?
C1 N2 Si1 122.07(8) . . ?
C1 N2 Zr1 138.35(8) . . ?
Si1 N2 Zr1 97.57(5) . . ?
N1 C1 N2 120.37(11) . . ?
N1 C1 C2 118.97(11) . . ?
N2 C1 C2 120.66(11) . . ?
C3 C2 C1 120.73(12) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.86(12) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.22(12) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 121.92(12) . . ?
N1 C5 C6 110.69(11) . . ?
C4 C5 C6 127.38(12) . . ?
C11 C6 C7 122.86(12) . . ?
C11 C6 C5 126.56(12) . . ?
C7 C6 C5 110.56(11) . . ?
C8 C7 C6 117.05(12) . . ?
C8 C7 B1 132.03(11) . . ?
C6 C7 B1 110.81(11) . . ?
C9 C8 C7 121.05(12) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.45(13) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.20(13) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 118.37(12) . . ?
C10 C11 H11 120.8 . . ?
C6 C11 H11 120.8 . . ?
C13 C12 B1 114.63(11) . . ?
C13 C12 H12A 108.6 . . ?
B1 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
B1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 B1 114.22(11) . . ?
C15 C14 H14A 108.7 . . ?
B1 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
B1 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.56(12) . . ?
C17 C16 C24 131.66(12) . . ?
C21 C16 C24 107.77(11) . . ?
C16 C17 C18 119.31(13) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.69(13) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.09(13) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 119.00(12) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C16 119.30(12) . . ?
C20 C21 C22 130.91(12) . . ?
C16 C21 C22 109.76(11) . . ?
C20 C21 Zr1 93.16(8) . . ?
C16 C21 Zr1 123.46(8) . . ?
C22 C21 Zr1 55.95(6) . . ?
C23 C22 C21 104.29(11) . . ?
C23 C22 Si1 130.14(9) . . ?
C21 C22 Si1 117.51(9) . . ?
C23 C22 Zr1 117.28(8) . . ?
C21 C22 Zr1 91.38(7) . . ?
Si1 C22 Zr1 88.84(5) . . ?
C28 C23 C24 119.52(12) . . ?
C28 C23 C22 130.54(12) . . ?
C24 C23 C22 109.89(11) . . ?
C25 C24 C23 120.62(13) . . ?
C25 C24 C16 131.05(13) . . ?
C23 C24 C16 108.29(11) . . ?
C26 C25 C24 118.94(14) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.77(14) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.99(14) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C23 119.15(14) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
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 . . ?
C32A C31 O1 105.4(5) . . ?
C32A C31 C32 21.7(5) . . ?
O1 C31 C32 103.87(13) . . ?
C32A C31 H31A 127.7 . . ?
O1 C31 H31A 110.9 . . ?
C32 C31 H31A 111.0 . . ?
C32A C31 H31B 90.8 . . ?
O1 C31 H31B 111.0 . . ?
C32 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C32A C31 H31C 110.7 . . ?
O1 C31 H31C 110.6 . . ?
C32 C31 H31C 91.8 . . ?
H31A C31 H31C 20.6 . . ?
H31B C31 H31C 125.1 . . ?
C32A C31 H31D 110.7 . . ?
O1 C31 H31D 110.6 . . ?
C32 C31 H31D 129.2 . . ?
H31A C31 H31D 90.3 . . ?
H31B C31 H31D 21.2 . . ?
H31C C31 H31D 108.8 . . ?
C31 C32 C33 101.22(17) . . ?
C31 C32 H32A 111.5 . . ?
C33 C32 H32A 111.5 . . ?
C31 C32 H32B 111.5 . . ?
C33 C32 H32B 111.5 . . ?
H32A C32 H32B 109.3 . . ?
C34 C33 C32 102.25(15) . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C33A C32A C31 105.1(10) . . ?
C33A C32A H32C 110.7 . . ?
C31 C32A H32C 110.7 . . ?
C33A C32A H32D 110.7 . . ?
C31 C32A H32D 110.7 . . ?
H32C C32A H32D 108.8 . . ?
C32A C33A C34 109.2(11) . . ?
C32A C33A H33C 109.8 . . ?
C34 C33A H33C 109.8 . . ?
C32A C33A H33D 109.8 . . ?
C34 C33A H33D 109.8 . . ?
H33C C33A H33D 108.3 . . ?
O1 C34 C33A 100.1(6) . . ?
O1 C34 C33 105.45(12) . . ?
C33A C34 C33 23.0(6) . . ?
O1 C34 H34A 110.7 . . ?
C33A C34 H34A 132.1 . . ?
C33 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
C33A C34 H34B 92.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O1 C34 H34C 111.7 . . ?
C33A C34 H34C 111.7 . . ?
C33 C34 H34C 89.2 . . ?
H34A C34 H34C 22.6 . . ?
H34B C34 H34C 125.5 . . ?
O1 C34 H34D 111.8 . . ?
C33A C34 H34D 111.8 . . ?
C33 C34 H34D 127.0 . . ?
H34A C34 H34D 90.2 . . ?
H34B C34 H34D 20.3 . . ?
H34C C34 H34D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zr1 Si1 N2 163.35(6) . . . . ?
C22 Zr1 Si1 N2 162.66(7) . . . . ?
Cl1 Zr1 Si1 N2 -103.10(5) . . . . ?
Cl2 Zr1 Si1 N2 46.35(5) . . . . ?
C21 Zr1 Si1 N2 129.43(6) . . . . ?
N2 Zr1 Si1 C29 97.79(7) . . . . ?
O1 Zr1 Si1 C29 -98.86(6) . . . . ?
C22 Zr1 Si1 C29 -99.54(7) . . . . ?
Cl1 Zr1 Si1 C29 -5.31(5) . . . . ?
Cl2 Zr1 Si1 C29 144.14(5) . . . . ?
C21 Zr1 Si1 C29 -132.77(6) . . . . ?
N2 Zr1 Si1 C30 -79.18(8) . . . . ?
O1 Zr1 Si1 C30 84.17(8) . . . . ?
C22 Zr1 Si1 C30 83.48(9) . . . . ?
Cl1 Zr1 Si1 C30 177.71(7) . . . . ?
Cl2 Zr1 Si1 C30 -32.84(7) . . . . ?
C21 Zr1 Si1 C30 50.25(8) . . . . ?
N2 Zr1 Si1 C22 -162.66(7) . . . . ?
O1 Zr1 Si1 C22 0.69(6) . . . . ?
Cl1 Zr1 Si1 C22 94.24(5) . . . . ?
Cl2 Zr1 Si1 C22 -116.32(5) . . . . ?
C21 Zr1 Si1 C22 -33.23(6) . . . . ?
N2 Zr1 O1 C31 -58.39(18) . . . . ?
C22 Zr1 O1 C31 -99.56(10) . . . . ?
Cl1 Zr1 O1 C31 161.38(10) . . . . ?
Cl2 Zr1 O1 C31 31.76(10) . . . . ?
C21 Zr1 O1 C31 -70.11(10) . . . . ?
Si1 Zr1 O1 C31 -100.00(10) . . . . ?
N2 Zr1 O1 C34 119.52(15) . . . . ?
C22 Zr1 O1 C34 78.35(10) . . . . ?
Cl1 Zr1 O1 C34 -20.71(9) . . . . ?
Cl2 Zr1 O1 C34 -150.33(10) . . . . ?
C21 Zr1 O1 C34 107.79(10) . . . . ?
Si1 Zr1 O1 C34 77.91(10) . . . . ?
C1 N1 B1 C7 -178.98(11) . . . . ?
C5 N1 B1 C7 -5.01(12) . . . . ?
C1 N1 B1 C14 64.59(15) . . . . ?
C5 N1 B1 C14 -121.44(11) . . . . ?
C1 N1 B1 C12 -62.23(15) . . . . ?
C5 N1 B1 C12 111.73(11) . . . . ?
C29 Si1 N2 C1 89.25(11) . . . . ?
C30 Si1 N2 C1 -36.52(12) . . . . ?
C22 Si1 N2 C1 -153.09(10) . . . . ?
Zr1 Si1 N2 C1 -166.59(12) . . . . ?
C29 Si1 N2 Zr1 -104.16(6) . . . . ?
C30 Si1 N2 Zr1 130.07(6) . . . . ?
C22 Si1 N2 Zr1 13.50(5) . . . . ?
O1 Zr1 N2 C1 108.81(16) . . . . ?
C22 Zr1 N2 C1 151.45(13) . . . . ?
Cl1 Zr1 N2 C1 -112.51(12) . . . . ?
Cl2 Zr1 N2 C1 20.07(13) . . . . ?
C21 Zr1 N2 C1 120.29(13) . . . . ?
Si1 Zr1 N2 C1 162.80(15) . . . . ?
O1 Zr1 N2 Si1 -53.99(16) . . . . ?
C22 Zr1 N2 Si1 -11.35(5) . . . . ?
Cl1 Zr1 N2 Si1 84.70(4) . . . . ?
Cl2 Zr1 N2 Si1 -142.73(4) . . . . ?
C21 Zr1 N2 Si1 -42.51(5) . . . . ?
C5 N1 C1 N2 174.96(10) . . . . ?
B1 N1 C1 N2 -11.57(18) . . . . ?
C5 N1 C1 C2 -4.73(17) . . . . ?
B1 N1 C1 C2 168.74(11) . . . . ?
Si1 N2 C1 N1 -118.70(11) . . . . ?
Zr1 N2 C1 N1 81.54(16) . . . . ?
Si1 N2 C1 C2 60.99(14) . . . . ?
Zr1 N2 C1 C2 -98.77(14) . . . . ?
N1 C1 C2 C3 3.35(19) . . . . ?
N2 C1 C2 C3 -176.34(11) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 C5 -2.5(2) . . . . ?
C1 N1 C5 C4 2.58(18) . . . . ?
B1 N1 C5 C4 -172.00(11) . . . . ?
C1 N1 C5 C6 -178.61(10) . . . . ?
B1 N1 C5 C6 6.82(13) . . . . ?
C3 C4 C5 N1 1.09(19) . . . . ?
C3 C4 C5 C6 -177.51(12) . . . . ?
N1 C5 C6 C11 172.58(12) . . . . ?
C4 C5 C6 C11 -8.7(2) . . . . ?
N1 C5 C6 C7 -5.81(14) . . . . ?
C4 C5 C6 C7 172.93(12) . . . . ?
C11 C6 C7 C8 0.44(19) . . . . ?
C5 C6 C7 C8 178.89(11) . . . . ?
C11 C6 C7 B1 -176.27(12) . . . . ?
C5 C6 C7 B1 2.18(14) . . . . ?
C14 B1 C7 C8 -57.73(17) . . . . ?
C12 B1 C7 C8 74.73(17) . . . . ?
N1 B1 C7 C8 -174.54(13) . . . . ?
C14 B1 C7 C6 118.32(12) . . . . ?
C12 B1 C7 C6 -109.22(12) . . . . ?
N1 B1 C7 C6 1.51(12) . . . . ?
C6 C7 C8 C9 -1.11(19) . . . . ?
B1 C7 C8 C9 174.75(13) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C9 C10 C11 C6 -1.2(2) . . . . ?
C7 C6 C11 C10 0.7(2) . . . . ?
C5 C6 C11 C10 -177.48(13) . . . . ?
C7 B1 C12 C13 -61.36(15) . . . . ?
C14 B1 C12 C13 69.04(15) . . . . ?
N1 B1 C12 C13 -166.39(11) . . . . ?
C7 B1 C14 C15 -51.57(14) . . . . ?
C12 B1 C14 C15 177.10(11) . . . . ?
N1 B1 C14 C15 55.67(14) . . . . ?
C21 C16 C17 C18 -2.17(19) . . . . ?
C24 C16 C17 C18 179.38(13) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C20 1.3(2) . . . . ?
C18 C19 C20 C21 -0.8(2) . . . . ?
C19 C20 C21 C16 -1.03(18) . . . . ?
C19 C20 C21 C22 -178.70(13) . . . . ?
C19 C20 C21 Zr1 -132.66(11) . . . . ?
C17 C16 C21 C20 2.56(18) . . . . ?
C24 C16 C21 C20 -178.65(11) . . . . ?
C17 C16 C21 C22 -179.31(12) . . . . ?
C24 C16 C21 C22 -0.53(14) . . . . ?
C17 C16 C21 Zr1 119.10(12) . . . . ?
C24 C16 C21 Zr1 -62.12(12) . . . . ?
N2 Zr1 C21 C20 -70.41(8) . . . . ?
O1 Zr1 C21 C20 106.54(8) . . . . ?
C22 Zr1 C21 C20 -138.96(12) . . . . ?
Cl1 Zr1 C21 C20 -176.53(6) . . . . ?
Cl2 Zr1 C21 C20 24.35(8) . . . . ?
Si1 Zr1 C21 C20 -98.36(8) . . . . ?
N2 Zr1 C21 C16 160.97(10) . . . . ?
O1 Zr1 C21 C16 -22.08(10) . . . . ?
C22 Zr1 C21 C16 92.43(12) . . . . ?
Cl1 Zr1 C21 C16 54.86(11) . . . . ?
Cl2 Zr1 C21 C16 -104.26(10) . . . . ?
Si1 Zr1 C21 C16 133.02(11) . . . . ?
N2 Zr1 C21 C22 68.55(8) . . . . ?
O1 Zr1 C21 C22 -114.50(8) . . . . ?
Cl1 Zr1 C21 C22 -37.57(8) . . . . ?
Cl2 Zr1 C21 C22 163.31(7) . . . . ?
Si1 Zr1 C21 C22 40.60(7) . . . . ?
C20 C21 C22 C23 178.80(13) . . . . ?
C16 C21 C22 C23 0.96(13) . . . . ?
Zr1 C21 C22 C23 118.63(9) . . . . ?
C20 C21 C22 Si1 -29.25(17) . . . . ?
C16 C21 C22 Si1 152.92(9) . . . . ?
Zr1 C21 C22 Si1 -89.41(8) . . . . ?
C20 C21 C22 Zr1 60.16(14) . . . . ?
C16 C21 C22 Zr1 -117.67(9) . . . . ?
N2 Si1 C22 C23 -137.86(12) . . . . ?
C29 Si1 C22 C23 -19.94(14) . . . . ?
C30 Si1 C22 C23 104.33(12) . . . . ?
Zr1 Si1 C22 C23 -125.62(13) . . . . ?
N2 Si1 C22 C21 78.71(10) . . . . ?
C29 Si1 C22 C21 -163.36(9) . . . . ?
C30 Si1 C22 C21 -39.09(11) . . . . ?
Zr1 Si1 C22 C21 90.95(9) . . . . ?
N2 Si1 C22 Zr1 -12.24(5) . . . . ?
C29 Si1 C22 Zr1 105.68(6) . . . . ?
C30 Si1 C22 Zr1 -130.04(5) . . . . ?
N2 Zr1 C22 C23 146.36(10) . . . . ?
O1 Zr1 C22 C23 -43.86(10) . . . . ?
Cl1 Zr1 C22 C23 43.43(10) . . . . ?
Cl2 Zr1 C22 C23 -128.98(8) . . . . ?
C21 Zr1 C22 C23 -106.87(12) . . . . ?
Si1 Zr1 C22 C23 135.64(12) . . . . ?
N2 Zr1 C22 C21 -106.77(8) . . . . ?
O1 Zr1 C22 C21 63.02(7) . . . . ?
Cl1 Zr1 C22 C21 150.30(7) . . . . ?
Cl2 Zr1 C22 C21 -22.11(9) . . . . ?
Si1 Zr1 C22 C21 -117.49(9) . . . . ?
N2 Zr1 C22 Si1 10.72(4) . . . . ?
O1 Zr1 C22 Si1 -179.49(4) . . . . ?
Cl1 Zr1 C22 Si1 -92.21(4) . . . . ?
Cl2 Zr1 C22 Si1 95.39(5) . . . . ?
C21 Zr1 C22 Si1 117.49(9) . . . . ?
C21 C22 C23 C28 -178.46(13) . . . . ?
Si1 C22 C23 C28 34.6(2) . . . . ?
Zr1 C22 C23 C28 -79.29(16) . . . . ?
C21 C22 C23 C24 -1.06(13) . . . . ?
Si1 C22 C23 C24 -148.01(11) . . . . ?
Zr1 C22 C23 C24 98.11(11) . . . . ?
C28 C23 C24 C25 0.49(19) . . . . ?
C22 C23 C24 C25 -177.24(12) . . . . ?
C28 C23 C24 C16 178.51(11) . . . . ?
C22 C23 C24 C16 0.78(14) . . . . ?
C17 C16 C24 C25 -3.8(2) . . . . ?
C21 C16 C24 C25 177.58(14) . . . . ?
C17 C16 C24 C23 178.45(14) . . . . ?
C21 C16 C24 C23 -0.15(14) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C16 C24 C25 C26 -177.84(14) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C28 0.9(2) . . . . ?
C26 C27 C28 C23 -0.7(2) . . . . ?
C24 C23 C28 C27 0.04(19) . . . . ?
C22 C23 C28 C27 177.23(13) . . . . ?
C34 O1 C31 C32A 0.8(5) . . . . ?
Zr1 O1 C31 C32A 179.0(5) . . . . ?
C34 O1 C31 C32 -21.59(16) . . . . ?
Zr1 O1 C31 C32 156.63(11) . . . . ?
C32A C31 C32 C33 -57.8(16) . . . . ?
O1 C31 C32 C33 39.04(18) . . . . ?
C31 C32 C33 C34 -41.74(19) . . . . ?
O1 C31 C32A C33A -21.1(11) . . . . ?
C32 C31 C32A C33A 67.7(16) . . . . ?
C31 C32A C33A C34 34.3(14) . . . . ?
C31 O1 C34 C33A 17.9(7) . . . . ?
Zr1 O1 C34 C33A -160.3(7) . . . . ?
C31 O1 C34 C33 -5.01(16) . . . . ?
Zr1 O1 C34 C33 176.80(11) . . . . ?
C32A C33A C34 O1 -32.6(12) . . . . ?
C32A C33A C34 C33 73.3(17) . . . . ?
C32 C33 C34 O1 29.23(19) . . . . ?
C32 C33 C34 C33A -50.1(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        30.66
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_buch62
_database_code_depnum_ccdc_archive 'CCDC 1050440'
_audit_update_record             
;
2015-02-19 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'compound Zr-2' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 B Cl2 N2 Si Zr'
_chemical_formula_sum            'C40 H47 B Cl2 N2 Si Zr'
_chemical_formula_weight         756.82

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.9361(7)
_cell_length_b                   12.4723(8)
_cell_length_c                   15.9000(11)
_cell_angle_alpha                84.293(3)
_cell_angle_beta                 73.108(3)
_cell_angle_gamma                83.935(3)
_cell_volume                     1870.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    10333
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      30.66

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            79591
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         30.66
_reflns_number_total             11477
_reflns_number_gt                10333
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0336P)²+0.9605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11477
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.441818(11) 0.790131(8) 0.345499(7) 0.01471(3) Uani 1 1 d . . .
Si1 Si 0.26334(4) 0.60746(2) 0.32389(2) 0.01734(6) Uani 1 1 d . . .
Cl1 Cl 0.40976(4) 0.95962(2) 0.41055(2) 0.02912(7) Uani 1 1 d . . .
Cl2 Cl 0.67926(3) 0.76619(2) 0.24838(2) 0.02404(6) Uani 1 1 d . . .
C1 C 0.31239(12) 0.80807(9) 0.21113(7) 0.01601(19) Uani 1 1 d . . .
B1 B 0.24124(13) 1.20911(10) 0.15259(8) 0.0150(2) Uani 1 1 d . . .
N1 N 0.30161(11) 0.73727(8) 0.28399(7) 0.01939(19) Uani 1 1 d . . .
N2 N 0.38098(10) 0.89428(7) 0.21731(6) 0.01528(17) Uani 1 1 d . . .
C2 C 0.26461(13) 0.79604(9) 0.13842(8) 0.0191(2) Uani 1 1 d . . .
H2 H 0.2177 0.7345 0.1356 0.023 Uiso 1 1 calc R . .
C3 C 0.28783(13) 0.87663(10) 0.07083(8) 0.0193(2) Uani 1 1 d . . .
H3 H 0.2604 0.8698 0.0192 0.023 Uiso 1 1 calc R . .
C4 C 0.35168(12) 0.96797(9) 0.07874(7) 0.0171(2) Uani 1 1 d . . .
H4 H 0.3651 1.0248 0.0334 0.021 Uiso 1 1 calc R . .
C5 C 0.39566(11) 0.97555(8) 0.15328(7) 0.01443(18) Uani 1 1 d . . .
C6 C 0.46286(11) 1.07318(8) 0.16262(7) 0.01427(18) Uani 1 1 d . . .
C7 C 0.40222(11) 1.17894(9) 0.14687(7) 0.01468(19) Uani 1 1 d . . .
C8 C 0.48104(12) 1.26561(9) 0.14863(7) 0.0172(2) Uani 1 1 d . . .
H8 H 0.4468 1.3369 0.1340 0.021 Uiso 1 1 calc R . .
C9 C 0.60708(13) 1.25057(9) 0.17103(8) 0.0192(2) Uani 1 1 d . . .
H9 H 0.6565 1.3110 0.1730 0.023 Uiso 1 1 calc R . .
C10 C 0.66053(12) 1.14671(10) 0.19051(8) 0.0196(2) Uani 1 1 d . . .
H10 H 0.7448 1.1359 0.2081 0.024 Uiso 1 1 calc R . .
C11 C 0.59015(12) 1.05856(9) 0.18420(8) 0.0177(2) Uani 1 1 d . . .
H11 H 0.6294 0.9874 0.1947 0.021 Uiso 1 1 calc R . .
C12 C 0.35010(12) 0.61692(8) 0.41280(7) 0.01606(19) Uani 1 1 d . . .
C13 C 0.29539(13) 0.69578(9) 0.47775(8) 0.0184(2) Uani 1 1 d . . .
C14 C 0.40735(15) 0.72316(9) 0.50791(8) 0.0219(2) Uani 1 1 d . . .
C15 C 0.53254(14) 0.66543(10) 0.46081(8) 0.0221(2) Uani 1 1 d . . .
C16 C 0.49799(12) 0.59870(9) 0.40398(8) 0.0187(2) Uani 1 1 d . . .
C17 C 0.14438(15) 0.74124(11) 0.50949(9) 0.0278(3) Uani 1 1 d . . .
H17A H 0.1362 0.7938 0.5530 0.042 Uiso 1 1 calc R . .
H17B H 0.0842 0.6825 0.5367 0.042 Uiso 1 1 calc R . .
H17C H 0.1143 0.7771 0.4595 0.042 Uiso 1 1 calc R . .
C18 C 0.3950(2) 0.79264(11) 0.58207(9) 0.0336(3) Uani 1 1 d . . .
H18A H 0.3086 0.8412 0.5907 0.050 Uiso 1 1 calc R . .
H18B H 0.4769 0.8355 0.5677 0.050 Uiso 1 1 calc R . .
H18C H 0.3913 0.7466 0.6362 0.050 Uiso 1 1 calc R . .
C19 C 0.67536(16) 0.66489(13) 0.47514(11) 0.0344(3) Uani 1 1 d . . .
H19A H 0.6904 0.6019 0.5144 0.052 Uiso 1 1 calc R . .
H19B H 0.6808 0.7311 0.5020 0.052 Uiso 1 1 calc R . .
H19C H 0.7482 0.6613 0.4184 0.052 Uiso 1 1 calc R . .
C20 C 0.60151(14) 0.51777(10) 0.35007(10) 0.0276(3) Uani 1 1 d . . .
H20A H 0.6648 0.5555 0.2993 0.041 Uiso 1 1 calc R . .
H20B H 0.5504 0.4678 0.3293 0.041 Uiso 1 1 calc R . .
H20C H 0.6569 0.4771 0.3864 0.041 Uiso 1 1 calc R . .
C21 C 0.34930(17) 0.50608(11) 0.24317(10) 0.0301(3) Uani 1 1 d . . .
H21A H 0.2976 0.5080 0.1990 0.045 Uiso 1 1 calc R . .
H21B H 0.3488 0.4339 0.2738 0.045 Uiso 1 1 calc R . .
H21C H 0.4469 0.5227 0.2140 0.045 Uiso 1 1 calc R . .
C22 C 0.07216(16) 0.58487(13) 0.36314(11) 0.0332(3) Uani 1 1 d . . .
H22A H 0.0217 0.6411 0.4022 0.050 Uiso 1 1 calc R . .
H22B H 0.0599 0.5138 0.3954 0.050 Uiso 1 1 calc R . .
H22C H 0.0342 0.5878 0.3125 0.050 Uiso 1 1 calc R . .
C23 C 0.13510(11) 1.12990(9) 0.21446(7) 0.01532(19) Uani 1 1 d . . .
C24 C 0.04631(12) 1.07415(9) 0.18260(7) 0.0169(2) Uani 1 1 d . . .
C25 C -0.03876(12) 0.99902(9) 0.23851(8) 0.0192(2) Uani 1 1 d . . .
H25 H -0.0957 0.9599 0.2158 0.023 Uiso 1 1 calc R . .
C26 C -0.04207(12) 0.98013(9) 0.32690(8) 0.0199(2) Uani 1 1 d . . .
C27 C 0.04311(12) 1.03756(9) 0.35847(8) 0.0189(2) Uani 1 1 d . . .
H27 H 0.0411 1.0260 0.4188 0.023 Uiso 1 1 calc R . .
C28 C 0.13147(12) 1.11165(9) 0.30416(7) 0.01574(19) Uani 1 1 d . . .
C29 C 0.03940(13) 1.09459(10) 0.08852(8) 0.0218(2) Uani 1 1 d . . .
H29A H 0.0228 1.0273 0.0675 0.033 Uiso 1 1 calc R . .
H29B H 0.1288 1.1203 0.0512 0.033 Uiso 1 1 calc R . .
H29C H -0.0379 1.1494 0.0860 0.033 Uiso 1 1 calc R . .
C30 C -0.13736(15) 0.90056(12) 0.38640(10) 0.0292(3) Uani 1 1 d . . .
H30A H -0.1145 0.8880 0.4427 0.044 Uiso 1 1 calc R . .
H30B H -0.1237 0.8321 0.3584 0.044 Uiso 1 1 calc R . .
H30C H -0.2359 0.9297 0.3968 0.044 Uiso 1 1 calc R . .
C31 C 0.21589(13) 1.17545(10) 0.34400(8) 0.0203(2) Uani 1 1 d . . .
H31A H 0.1764 1.1714 0.4082 0.030 Uiso 1 1 calc R . .
H31B H 0.2116 1.2511 0.3208 0.030 Uiso 1 1 calc R . .
H31C H 0.3143 1.1452 0.3288 0.030 Uiso 1 1 calc R . .
C32 C 0.19133(12) 1.32150(9) 0.11199(7) 0.01603(19) Uani 1 1 d . . .
C33 C 0.07203(12) 1.38565(9) 0.16071(8) 0.0178(2) Uani 1 1 d . . .
C34 C 0.04268(13) 1.49177(9) 0.12943(8) 0.0203(2) Uani 1 1 d . . .
H34 H -0.0349 1.5342 0.1640 0.024 Uiso 1 1 calc R . .
C35 C 0.12267(13) 1.53734(10) 0.04986(8) 0.0212(2) Uani 1 1 d . . .
C36 C 0.23336(14) 1.47306(10) -0.00033(8) 0.0232(2) Uani 1 1 d . . .
H36 H 0.2868 1.5017 -0.0562 0.028 Uiso 1 1 calc R . .
C37 C 0.26865(13) 1.36726(10) 0.02886(8) 0.0198(2) Uani 1 1 d . . .
C38 C -0.02928(14) 1.34626(11) 0.24622(9) 0.0264(3) Uani 1 1 d . . .
H38A H -0.1020 1.4044 0.2678 0.040 Uiso 1 1 calc R . .
H38B H 0.0223 1.3247 0.2900 0.040 Uiso 1 1 calc R . .
H38C H -0.0739 1.2841 0.2363 0.040 Uiso 1 1 calc R . .
C39 C 0.08489(16) 1.65077(10) 0.01767(10) 0.0270(3) Uani 1 1 d . . .
H39A H 0.0338 1.6487 -0.0263 0.040 Uiso 1 1 calc R . .
H39B H 0.1712 1.6876 -0.0091 0.040 Uiso 1 1 calc R . .
H39C H 0.0250 1.6900 0.0674 0.040 Uiso 1 1 calc R . .
C40 C 0.38703(16) 1.30441(12) -0.03415(9) 0.0301(3) Uani 1 1 d . . .
H40A H 0.3737 1.3143 -0.0932 0.045 Uiso 1 1 calc R . .
H40B H 0.3868 1.2275 -0.0143 0.045 Uiso 1 1 calc R . .
H40C H 0.4774 1.3306 -0.0359 0.045 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 2.1085(10) . ?
Zr1 Cl1 2.3960(3) . ?
Zr1 Cl2 2.4219(4) . ?
Zr1 C13 2.4526(11) . ?
Zr1 C12 2.4560(11) . ?
Zr1 N2 2.4961(9) . ?
Zr1 C16 2.5407(11) . ?
Zr1 C14 2.5692(12) . ?
Zr1 C15 2.5866(12) . ?
Zr1 C1 2.7765(11) . ?
Zr1 Si1 3.1332(4) . ?
Si1 N1 1.7187(10) . ?
Si1 C21 1.8529(14) . ?
Si1 C22 1.8618(15) . ?
Si1 C12 1.8757(12) . ?
C1 N2 1.3583(14) . ?
C1 N1 1.3703(14) . ?
C1 C2 1.3974(16) . ?
B1 C23 1.5747(17) . ?
B1 C32 1.5769(16) . ?
B1 C7 1.5822(16) . ?
N2 C5 1.3509(13) . ?
C2 C3 1.3815(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3941(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3917(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.4886(15) . ?
C6 C11 1.3935(15) . ?
C6 C7 1.4212(14) . ?
C7 C8 1.4072(15) . ?
C8 C9 1.3880(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.3879(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3904(16) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C16 1.4306(16) . ?
C12 C13 1.4464(16) . ?
C13 C14 1.4166(17) . ?
C13 C17 1.5048(18) . ?
C14 C15 1.4153(19) . ?
C14 C18 1.5009(18) . ?
C15 C16 1.4204(18) . ?
C15 C19 1.5004(18) . ?
C16 C20 1.5006(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.4064(16) . ?
C23 C28 1.4122(15) . ?
C24 C25 1.3956(16) . ?
C24 C29 1.5124(16) . ?
C25 C26 1.3930(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.3886(17) . ?
C26 C30 1.5060(17) . ?
C27 C28 1.3938(16) . ?
C27 H27 0.9500 . ?
C28 C31 1.5126(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.4197(16) . ?
C32 C33 1.4264(16) . ?
C33 C34 1.3986(15) . ?
C33 C38 1.5098(17) . ?
C34 C35 1.3869(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.3857(18) . ?
C35 C39 1.5033(16) . ?
C36 C37 1.3981(16) . ?
C36 H36 0.9500 . ?
C37 C40 1.5093(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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 Cl1 124.37(3) . . ?
N1 Zr1 Cl2 108.44(3) . . ?
Cl1 Zr1 Cl2 109.597(13) . . ?
N1 Zr1 C13 83.79(4) . . ?
Cl1 Zr1 C13 94.35(3) . . ?
Cl2 Zr1 C13 137.27(3) . . ?
N1 Zr1 C12 67.35(4) . . ?
Cl1 Zr1 C12 128.59(3) . . ?
Cl2 Zr1 C12 111.96(3) . . ?
C13 Zr1 C12 34.28(4) . . ?
N1 Zr1 N2 57.42(3) . . ?
Cl1 Zr1 N2 86.51(2) . . ?
Cl2 Zr1 N2 86.10(2) . . ?
C13 Zr1 N2 131.51(4) . . ?
C12 Zr1 N2 124.76(3) . . ?
N1 Zr1 C16 91.75(4) . . ?
Cl1 Zr1 C16 131.41(3) . . ?
Cl2 Zr1 C16 83.40(3) . . ?
C13 Zr1 C16 54.82(4) . . ?
C12 Zr1 C16 33.22(4) . . ?
N2 Zr1 C16 141.96(4) . . ?
N1 Zr1 C14 116.14(4) . . ?
Cl1 Zr1 C14 79.89(3) . . ?
Cl2 Zr1 C14 116.41(3) . . ?
C13 Zr1 C14 32.67(4) . . ?
C12 Zr1 C14 55.16(4) . . ?
N2 Zr1 C14 156.54(4) . . ?
C16 Zr1 C14 53.56(4) . . ?
N1 Zr1 C15 121.19(4) . . ?
Cl1 Zr1 C15 100.21(3) . . ?
Cl2 Zr1 C15 86.52(3) . . ?
C13 Zr1 C15 53.91(4) . . ?
C12 Zr1 C15 54.60(4) . . ?
N2 Zr1 C15 171.36(4) . . ?
C16 Zr1 C15 32.15(4) . . ?
C14 Zr1 C15 31.86(4) . . ?
N1 Zr1 C1 28.63(3) . . ?
Cl1 Zr1 C1 109.65(2) . . ?
Cl2 Zr1 C1 94.81(3) . . ?
C13 Zr1 C1 110.14(4) . . ?
C12 Zr1 C1 95.70(4) . . ?
N2 Zr1 C1 29.24(3) . . ?
C16 Zr1 C1 115.77(4) . . ?
C14 Zr1 C1 142.71(4) . . ?
C15 Zr1 C1 147.62(4) . . ?
N1 Zr1 Si1 31.14(3) . . ?
Cl1 Zr1 Si1 139.795(13) . . ?
Cl2 Zr1 Si1 109.756(11) . . ?
C13 Zr1 Si1 60.92(3) . . ?
C12 Zr1 Si1 36.76(3) . . ?
N2 Zr1 Si1 88.22(2) . . ?
C16 Zr1 Si1 61.66(3) . . ?
C14 Zr1 Si1 89.94(3) . . ?
C15 Zr1 Si1 90.05(3) . . ?
C1 Zr1 Si1 59.02(2) . . ?
N1 Si1 C21 112.90(6) . . ?
N1 Si1 C22 115.42(6) . . ?
C21 Si1 C22 107.16(7) . . ?
N1 Si1 C12 90.15(5) . . ?
C21 Si1 C12 115.48(6) . . ?
C22 Si1 C12 115.33(6) . . ?
N1 Si1 Zr1 39.38(3) . . ?
C21 Si1 Zr1 118.26(5) . . ?
C22 Si1 Zr1 133.87(5) . . ?
C12 Si1 Zr1 51.59(3) . . ?
N2 C1 N1 110.20(10) . . ?
N2 C1 C2 122.89(10) . . ?
N1 C1 C2 126.90(10) . . ?
N2 C1 Zr1 63.86(6) . . ?
N1 C1 Zr1 47.50(5) . . ?
C2 C1 Zr1 167.55(8) . . ?
C23 B1 C32 122.79(10) . . ?
C23 B1 C7 115.49(9) . . ?
C32 B1 C7 120.88(10) . . ?
C1 N1 Si1 142.52(9) . . ?
C1 N1 Zr1 103.87(7) . . ?
Si1 N1 Zr1 109.48(5) . . ?
C5 N2 C1 118.75(10) . . ?
C5 N2 Zr1 153.37(8) . . ?
C1 N2 Zr1 86.90(6) . . ?
C3 C2 C1 117.76(11) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.64(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.75(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N2 C5 C4 120.99(10) . . ?
N2 C5 C6 118.88(10) . . ?
C4 C5 C6 120.12(10) . . ?
C11 C6 C7 120.44(10) . . ?
C11 C6 C5 118.29(9) . . ?
C7 C6 C5 121.23(10) . . ?
C8 C7 C6 116.81(10) . . ?
C8 C7 B1 116.01(9) . . ?
C6 C7 B1 125.12(10) . . ?
C9 C8 C7 122.33(10) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C10 C9 C8 119.64(11) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.70(11) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 120.88(10) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C16 C12 C13 106.15(10) . . ?
C16 C12 Si1 125.92(9) . . ?
C13 C12 Si1 120.47(8) . . ?
C16 C12 Zr1 76.65(6) . . ?
C13 C12 Zr1 72.73(6) . . ?
Si1 C12 Zr1 91.66(4) . . ?
C14 C13 C12 108.86(11) . . ?
C14 C13 C17 125.00(11) . . ?
C12 C13 C17 126.14(11) . . ?
C14 C13 Zr1 78.20(7) . . ?
C12 C13 Zr1 72.99(6) . . ?
C17 C13 Zr1 115.79(8) . . ?
C15 C14 C13 107.73(11) . . ?
C15 C14 C18 125.47(13) . . ?
C13 C14 C18 126.58(13) . . ?
C15 C14 Zr1 74.74(7) . . ?
C13 C14 Zr1 69.14(6) . . ?
C18 C14 Zr1 125.84(8) . . ?
C14 C15 C16 108.57(11) . . ?
C14 C15 C19 126.01(13) . . ?
C16 C15 C19 125.10(13) . . ?
C14 C15 Zr1 73.39(7) . . ?
C16 C15 Zr1 72.15(6) . . ?
C19 C15 Zr1 125.48(8) . . ?
C15 C16 C12 108.64(11) . . ?
C15 C16 C20 123.77(11) . . ?
C12 C16 C20 127.45(11) . . ?
C15 C16 Zr1 75.70(6) . . ?
C12 C16 Zr1 70.14(6) . . ?
C20 C16 Zr1 123.73(8) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.77(10) . . ?
C24 C23 B1 121.99(10) . . ?
C28 C23 B1 119.21(10) . . ?
C25 C24 C23 119.91(10) . . ?
C25 C24 C29 118.74(11) . . ?
C23 C24 C29 121.35(10) . . ?
C26 C25 C24 121.53(11) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 C25 118.22(11) . . ?
C27 C26 C30 121.26(11) . . ?
C25 C26 C30 120.51(12) . . ?
C26 C27 C28 121.83(11) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C23 119.69(11) . . ?
C27 C28 C31 118.97(10) . . ?
C23 C28 C31 121.25(10) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 116.94(10) . . ?
C37 C32 B1 121.86(10) . . ?
C33 C32 B1 121.02(10) . . ?
C34 C33 C32 119.99(11) . . ?
C34 C33 C38 115.98(11) . . ?
C32 C33 C38 124.03(10) . . ?
C35 C34 C33 122.46(11) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C34 117.73(11) . . ?
C36 C35 C39 121.56(12) . . ?
C34 C35 C39 120.63(12) . . ?
C35 C36 C37 121.94(11) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C32 120.74(11) . . ?
C36 C37 C40 116.47(11) . . ?
C32 C37 C40 122.72(10) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Zr1 Si1 N1 74.50(6) . . . . ?
Cl2 Zr1 Si1 N1 -93.18(6) . . . . ?
C13 Zr1 Si1 N1 132.92(7) . . . . ?
C12 Zr1 Si1 N1 166.26(8) . . . . ?
N2 Zr1 Si1 N1 -7.97(6) . . . . ?
C16 Zr1 Si1 N1 -163.76(7) . . . . ?
C14 Zr1 Si1 N1 148.64(7) . . . . ?
C15 Zr1 Si1 N1 -179.50(7) . . . . ?
C1 Zr1 Si1 N1 -9.60(6) . . . . ?
N1 Zr1 Si1 C21 92.37(8) . . . . ?
Cl1 Zr1 Si1 C21 166.87(5) . . . . ?
Cl2 Zr1 Si1 C21 -0.81(6) . . . . ?
C13 Zr1 Si1 C21 -134.71(6) . . . . ?
C12 Zr1 Si1 C21 -101.37(7) . . . . ?
N2 Zr1 Si1 C21 84.40(6) . . . . ?
C16 Zr1 Si1 C21 -71.39(6) . . . . ?
C14 Zr1 Si1 C21 -118.99(6) . . . . ?
C15 Zr1 Si1 C21 -87.13(6) . . . . ?
C1 Zr1 Si1 C21 82.78(6) . . . . ?
N1 Zr1 Si1 C22 -76.54(9) . . . . ?
Cl1 Zr1 Si1 C22 -2.03(8) . . . . ?
Cl2 Zr1 Si1 C22 -169.72(7) . . . . ?
C13 Zr1 Si1 C22 56.39(8) . . . . ?
C12 Zr1 Si1 C22 89.72(8) . . . . ?
N2 Zr1 Si1 C22 -84.51(8) . . . . ?
C16 Zr1 Si1 C22 119.70(8) . . . . ?
C14 Zr1 Si1 C22 72.10(8) . . . . ?
C15 Zr1 Si1 C22 103.96(8) . . . . ?
C1 Zr1 Si1 C22 -86.13(8) . . . . ?
N1 Zr1 Si1 C12 -166.26(8) . . . . ?
Cl1 Zr1 Si1 C12 -91.76(5) . . . . ?
Cl2 Zr1 Si1 C12 100.56(5) . . . . ?
C13 Zr1 Si1 C12 -33.34(5) . . . . ?
N2 Zr1 Si1 C12 -174.23(5) . . . . ?
C16 Zr1 Si1 C12 29.98(5) . . . . ?
C14 Zr1 Si1 C12 -17.62(5) . . . . ?
C15 Zr1 Si1 C12 14.24(5) . . . . ?
C1 Zr1 Si1 C12 -175.85(5) . . . . ?
N1 Zr1 C1 N2 166.31(11) . . . . ?
Cl1 Zr1 C1 N2 39.66(7) . . . . ?
Cl2 Zr1 C1 N2 -73.14(6) . . . . ?
C13 Zr1 C1 N2 142.17(6) . . . . ?
C12 Zr1 C1 N2 174.18(7) . . . . ?
C16 Zr1 C1 N2 -158.12(6) . . . . ?
C14 Zr1 C1 N2 138.93(7) . . . . ?
C15 Zr1 C1 N2 -164.22(7) . . . . ?
Si1 Zr1 C1 N2 176.67(7) . . . . ?
Cl1 Zr1 C1 N1 -126.65(7) . . . . ?
Cl2 Zr1 C1 N1 120.55(8) . . . . ?
C13 Zr1 C1 N1 -24.14(8) . . . . ?
C12 Zr1 C1 N1 7.87(8) . . . . ?
N2 Zr1 C1 N1 -166.31(11) . . . . ?
C16 Zr1 C1 N1 35.57(9) . . . . ?
C14 Zr1 C1 N1 -27.38(10) . . . . ?
C15 Zr1 C1 N1 29.47(11) . . . . ?
Si1 Zr1 C1 N1 10.36(7) . . . . ?
N1 Zr1 C1 C2 -68.1(4) . . . . ?
Cl1 Zr1 C1 C2 165.3(4) . . . . ?
Cl2 Zr1 C1 C2 52.5(4) . . . . ?
C13 Zr1 C1 C2 -92.2(4) . . . . ?
C12 Zr1 C1 C2 -60.2(4) . . . . ?
N2 Zr1 C1 C2 125.6(4) . . . . ?
C16 Zr1 C1 C2 -32.5(4) . . . . ?
C14 Zr1 C1 C2 -95.4(4) . . . . ?
C15 Zr1 C1 C2 -38.6(4) . . . . ?
Si1 Zr1 C1 C2 -57.7(4) . . . . ?
N2 C1 N1 Si1 -165.56(11) . . . . ?
C2 C1 N1 Si1 13.1(2) . . . . ?
Zr1 C1 N1 Si1 -152.47(17) . . . . ?
N2 C1 N1 Zr1 -13.09(11) . . . . ?
C2 C1 N1 Zr1 165.52(10) . . . . ?
C21 Si1 N1 C1 44.40(17) . . . . ?
C22 Si1 N1 C1 -79.34(16) . . . . ?
C12 Si1 N1 C1 162.31(15) . . . . ?
Zr1 Si1 N1 C1 151.58(18) . . . . ?
C21 Si1 N1 Zr1 -107.18(7) . . . . ?
C22 Si1 N1 Zr1 129.08(7) . . . . ?
C12 Si1 N1 Zr1 10.73(6) . . . . ?
Cl1 Zr1 N1 C1 66.26(8) . . . . ?
Cl2 Zr1 N1 C1 -64.76(8) . . . . ?
C13 Zr1 N1 C1 157.28(8) . . . . ?
C12 Zr1 N1 C1 -171.51(9) . . . . ?
N2 Zr1 N1 C1 7.89(7) . . . . ?
C16 Zr1 N1 C1 -148.39(8) . . . . ?
C14 Zr1 N1 C1 161.92(7) . . . . ?
C15 Zr1 N1 C1 -162.06(7) . . . . ?
Si1 Zr1 N1 C1 -162.65(11) . . . . ?
Cl1 Zr1 N1 Si1 -131.10(4) . . . . ?
Cl2 Zr1 N1 Si1 97.88(5) . . . . ?
C13 Zr1 N1 Si1 -40.07(6) . . . . ?
C12 Zr1 N1 Si1 -8.86(5) . . . . ?
N2 Zr1 N1 Si1 170.53(7) . . . . ?
C16 Zr1 N1 Si1 14.25(6) . . . . ?
C14 Zr1 N1 Si1 -35.43(7) . . . . ?
C15 Zr1 N1 Si1 0.58(8) . . . . ?
C1 Zr1 N1 Si1 162.65(11) . . . . ?
N1 C1 N2 C5 -176.81(10) . . . . ?
C2 C1 N2 C5 4.51(17) . . . . ?
Zr1 C1 N2 C5 172.47(11) . . . . ?
N1 C1 N2 Zr1 10.72(9) . . . . ?
C2 C1 N2 Zr1 -167.96(11) . . . . ?
N1 Zr1 N2 C5 -172.89(18) . . . . ?
Cl1 Zr1 N2 C5 51.87(17) . . . . ?
Cl2 Zr1 N2 C5 -58.07(17) . . . . ?
C13 Zr1 N2 C5 144.59(16) . . . . ?
C12 Zr1 N2 C5 -172.21(16) . . . . ?
C16 Zr1 N2 C5 -132.16(16) . . . . ?
C14 Zr1 N2 C5 106.26(18) . . . . ?
C15 Zr1 N2 C5 -89.4(3) . . . . ?
C1 Zr1 N2 C5 -165.2(2) . . . . ?
Si1 Zr1 N2 C5 -168.01(17) . . . . ?
N1 Zr1 N2 C1 -7.73(6) . . . . ?
Cl1 Zr1 N2 C1 -142.98(6) . . . . ?
Cl2 Zr1 N2 C1 107.09(6) . . . . ?
C13 Zr1 N2 C1 -50.25(8) . . . . ?
C12 Zr1 N2 C1 -7.05(8) . . . . ?
C16 Zr1 N2 C1 32.99(9) . . . . ?
C14 Zr1 N2 C1 -88.58(10) . . . . ?
C15 Zr1 N2 C1 75.7(2) . . . . ?
Si1 Zr1 N2 C1 -2.85(6) . . . . ?
N2 C1 C2 C3 -0.64(18) . . . . ?
N1 C1 C2 C3 -179.08(12) . . . . ?
Zr1 C1 C2 C3 -120.3(4) . . . . ?
C1 C2 C3 C4 -2.67(18) . . . . ?
C2 C3 C4 C5 2.12(17) . . . . ?
C1 N2 C5 C4 -5.05(16) . . . . ?
Zr1 N2 C5 C4 157.99(13) . . . . ?
C1 N2 C5 C6 176.26(10) . . . . ?
Zr1 N2 C5 C6 -20.7(2) . . . . ?
C3 C4 C5 N2 1.82(17) . . . . ?
C3 C4 C5 C6 -179.50(10) . . . . ?
N2 C5 C6 C11 48.87(15) . . . . ?
C4 C5 C6 C11 -129.83(11) . . . . ?
N2 C5 C6 C7 -133.41(11) . . . . ?
C4 C5 C6 C7 47.88(15) . . . . ?
C11 C6 C7 C8 3.97(16) . . . . ?
C5 C6 C7 C8 -173.69(10) . . . . ?
C11 C6 C7 B1 -159.01(11) . . . . ?
C5 C6 C7 B1 23.32(16) . . . . ?
C23 B1 C7 C8 -137.81(10) . . . . ?
C32 B1 C7 C8 32.01(15) . . . . ?
C23 B1 C7 C6 25.29(16) . . . . ?
C32 B1 C7 C6 -164.89(10) . . . . ?
C6 C7 C8 C9 -4.71(17) . . . . ?
B1 C7 C8 C9 159.84(11) . . . . ?
C7 C8 C9 C10 1.60(18) . . . . ?
C8 C9 C10 C11 2.40(18) . . . . ?
C9 C10 C11 C6 -3.08(18) . . . . ?
C7 C6 C11 C10 -0.20(17) . . . . ?
C5 C6 C11 C10 177.53(10) . . . . ?
N1 Si1 C12 C16 -83.34(10) . . . . ?
C21 Si1 C12 C16 32.27(12) . . . . ?
C22 Si1 C12 C16 158.23(10) . . . . ?
Zr1 Si1 C12 C16 -74.67(9) . . . . ?
N1 Si1 C12 C13 62.21(9) . . . . ?
C21 Si1 C12 C13 177.82(9) . . . . ?
C22 Si1 C12 C13 -56.21(11) . . . . ?
Zr1 Si1 C12 C13 70.88(8) . . . . ?
N1 Si1 C12 Zr1 -8.67(5) . . . . ?
C21 Si1 C12 Zr1 106.94(6) . . . . ?
C22 Si1 C12 Zr1 -127.10(6) . . . . ?
N1 Zr1 C12 C16 134.26(8) . . . . ?
Cl1 Zr1 C12 C16 -109.03(7) . . . . ?
Cl2 Zr1 C12 C16 32.65(7) . . . . ?
C13 Zr1 C12 C16 -111.91(10) . . . . ?
N2 Zr1 C12 C16 133.64(7) . . . . ?
C14 Zr1 C12 C16 -75.04(8) . . . . ?
C15 Zr1 C12 C16 -35.83(7) . . . . ?
C1 Zr1 C12 C16 130.18(7) . . . . ?
Si1 Zr1 C12 C16 126.61(9) . . . . ?
N1 Zr1 C12 C13 -113.84(8) . . . . ?
Cl1 Zr1 C12 C13 2.88(8) . . . . ?
Cl2 Zr1 C12 C13 144.55(6) . . . . ?
N2 Zr1 C12 C13 -114.46(7) . . . . ?
C16 Zr1 C12 C13 111.91(10) . . . . ?
C14 Zr1 C12 C13 36.87(7) . . . . ?
C15 Zr1 C12 C13 76.08(7) . . . . ?
C1 Zr1 C12 C13 -117.91(7) . . . . ?
Si1 Zr1 C12 C13 -121.49(8) . . . . ?
N1 Zr1 C12 Si1 7.65(4) . . . . ?
Cl1 Zr1 C12 Si1 124.36(3) . . . . ?
Cl2 Zr1 C12 Si1 -93.96(4) . . . . ?
C13 Zr1 C12 Si1 121.49(8) . . . . ?
N2 Zr1 C12 Si1 7.03(6) . . . . ?
C16 Zr1 C12 Si1 -126.61(9) . . . . ?
C14 Zr1 C12 Si1 158.36(7) . . . . ?
C15 Zr1 C12 Si1 -162.43(7) . . . . ?
C1 Zr1 C12 Si1 3.57(5) . . . . ?
C16 C12 C13 C14 -0.69(12) . . . . ?
Si1 C12 C13 C14 -152.20(8) . . . . ?
Zr1 C12 C13 C14 -70.70(8) . . . . ?
C16 C12 C13 C17 179.89(11) . . . . ?
Si1 C12 C13 C17 28.37(15) . . . . ?
Zr1 C12 C13 C17 109.88(11) . . . . ?
C16 C12 C13 Zr1 70.01(7) . . . . ?
Si1 C12 C13 Zr1 -81.50(7) . . . . ?
N1 Zr1 C13 C14 172.27(7) . . . . ?
Cl1 Zr1 C13 C14 -63.59(7) . . . . ?
Cl2 Zr1 C13 C14 61.72(8) . . . . ?
C12 Zr1 C13 C14 114.16(10) . . . . ?
N2 Zr1 C13 C14 -152.78(7) . . . . ?
C16 Zr1 C13 C14 75.70(8) . . . . ?
C15 Zr1 C13 C14 35.88(7) . . . . ?
C1 Zr1 C13 C14 -176.36(7) . . . . ?
Si1 Zr1 C13 C14 149.88(8) . . . . ?
N1 Zr1 C13 C12 58.12(7) . . . . ?
Cl1 Zr1 C13 C12 -177.74(6) . . . . ?
Cl2 Zr1 C13 C12 -52.44(8) . . . . ?
N2 Zr1 C13 C12 93.07(7) . . . . ?
C16 Zr1 C13 C12 -38.45(6) . . . . ?
C14 Zr1 C13 C12 -114.16(10) . . . . ?
C15 Zr1 C13 C12 -78.28(7) . . . . ?
C1 Zr1 C13 C12 69.48(7) . . . . ?
Si1 Zr1 C13 C12 35.73(6) . . . . ?
N1 Zr1 C13 C17 -64.37(9) . . . . ?
Cl1 Zr1 C13 C17 59.77(9) . . . . ?
Cl2 Zr1 C13 C17 -174.92(7) . . . . ?
C12 Zr1 C13 C17 -122.48(12) . . . . ?
N2 Zr1 C13 C17 -29.42(11) . . . . ?
C16 Zr1 C13 C17 -160.94(11) . . . . ?
C14 Zr1 C13 C17 123.36(12) . . . . ?
C15 Zr1 C13 C17 159.24(11) . . . . ?
C1 Zr1 C13 C17 -53.00(10) . . . . ?
Si1 Zr1 C13 C17 -86.76(9) . . . . ?
C12 C13 C14 C15 1.90(13) . . . . ?
C17 C13 C14 C15 -178.67(11) . . . . ?
Zr1 C13 C14 C15 -65.32(8) . . . . ?
C12 C13 C14 C18 -172.95(11) . . . . ?
C17 C13 C14 C18 6.48(19) . . . . ?
Zr1 C13 C14 C18 119.83(12) . . . . ?
C12 C13 C14 Zr1 67.22(8) . . . . ?
C17 C13 C14 Zr1 -113.35(12) . . . . ?
N1 Zr1 C14 C15 107.66(7) . . . . ?
Cl1 Zr1 C14 C15 -128.90(7) . . . . ?
Cl2 Zr1 C14 C15 -21.93(8) . . . . ?
C13 Zr1 C14 C15 116.22(10) . . . . ?
C12 Zr1 C14 C15 77.46(7) . . . . ?
N2 Zr1 C14 C15 175.58(8) . . . . ?
C16 Zr1 C14 C15 36.32(7) . . . . ?
C1 Zr1 C14 C15 121.86(8) . . . . ?
Si1 Zr1 C14 C15 90.21(7) . . . . ?
N1 Zr1 C14 C13 -8.56(8) . . . . ?
Cl1 Zr1 C14 C13 114.89(7) . . . . ?
Cl2 Zr1 C14 C13 -138.15(6) . . . . ?
C12 Zr1 C14 C13 -38.76(7) . . . . ?
N2 Zr1 C14 C13 59.37(12) . . . . ?
C16 Zr1 C14 C13 -79.90(7) . . . . ?
C15 Zr1 C14 C13 -116.22(10) . . . . ?
C1 Zr1 C14 C13 5.65(10) . . . . ?
Si1 Zr1 C14 C13 -26.01(7) . . . . ?
N1 Zr1 C14 C18 -129.32(12) . . . . ?
Cl1 Zr1 C14 C18 -5.87(12) . . . . ?
Cl2 Zr1 C14 C18 101.10(12) . . . . ?
C13 Zr1 C14 C18 -120.76(16) . . . . ?
C12 Zr1 C14 C18 -159.52(14) . . . . ?
N2 Zr1 C14 C18 -61.39(17) . . . . ?
C16 Zr1 C14 C18 159.34(14) . . . . ?
C15 Zr1 C14 C18 123.03(16) . . . . ?
C1 Zr1 C14 C18 -115.11(12) . . . . ?
Si1 Zr1 C14 C18 -146.77(12) . . . . ?
C13 C14 C15 C16 -2.39(13) . . . . ?
C18 C14 C15 C16 172.53(11) . . . . ?
Zr1 C14 C15 C16 -64.04(8) . . . . ?
C13 C14 C15 C19 -176.20(11) . . . . ?
C18 C14 C15 C19 -1.28(19) . . . . ?
Zr1 C14 C15 C19 122.14(12) . . . . ?
C13 C14 C15 Zr1 61.66(8) . . . . ?
C18 C14 C15 Zr1 -123.42(12) . . . . ?
N1 Zr1 C15 C14 -90.09(8) . . . . ?
Cl1 Zr1 C15 C14 51.12(7) . . . . ?
Cl2 Zr1 C15 C14 160.42(7) . . . . ?
C13 Zr1 C15 C14 -36.81(7) . . . . ?
C12 Zr1 C15 C14 -79.38(8) . . . . ?
N2 Zr1 C15 C14 -168.2(2) . . . . ?
C16 Zr1 C15 C14 -116.44(10) . . . . ?
C1 Zr1 C15 C14 -106.09(9) . . . . ?
Si1 Zr1 C15 C14 -89.79(7) . . . . ?
N1 Zr1 C15 C16 26.35(9) . . . . ?
Cl1 Zr1 C15 C16 167.56(7) . . . . ?
Cl2 Zr1 C15 C16 -83.14(7) . . . . ?
C13 Zr1 C15 C16 79.63(8) . . . . ?
C12 Zr1 C15 C16 37.06(7) . . . . ?
N2 Zr1 C15 C16 -51.8(3) . . . . ?
C14 Zr1 C15 C16 116.44(10) . . . . ?
C1 Zr1 C15 C16 10.35(12) . . . . ?
Si1 Zr1 C15 C16 26.65(7) . . . . ?
N1 Zr1 C15 C19 147.17(12) . . . . ?
Cl1 Zr1 C15 C19 -71.61(13) . . . . ?
Cl2 Zr1 C15 C19 37.68(12) . . . . ?
C13 Zr1 C15 C19 -159.55(14) . . . . ?
C12 Zr1 C15 C19 157.88(14) . . . . ?
N2 Zr1 C15 C19 69.0(3) . . . . ?
C16 Zr1 C15 C19 120.82(16) . . . . ?
C14 Zr1 C15 C19 -122.74(16) . . . . ?
C1 Zr1 C15 C19 131.18(12) . . . . ?
Si1 Zr1 C15 C19 147.47(12) . . . . ?
C14 C15 C16 C12 1.98(13) . . . . ?
C19 C15 C16 C12 175.86(11) . . . . ?
Zr1 C15 C16 C12 -62.87(8) . . . . ?
C14 C15 C16 C20 -173.89(11) . . . . ?
C19 C15 C16 C20 -0.01(18) . . . . ?
Zr1 C15 C16 C20 121.26(11) . . . . ?
C14 C15 C16 Zr1 64.85(8) . . . . ?
C19 C15 C16 Zr1 -121.27(12) . . . . ?
C13 C12 C16 C15 -0.79(12) . . . . ?
Si1 C12 C16 C15 148.71(9) . . . . ?
Zr1 C12 C16 C15 66.49(8) . . . . ?
C13 C12 C16 C20 174.89(11) . . . . ?
Si1 C12 C16 C20 -35.61(16) . . . . ?
Zr1 C12 C16 C20 -117.84(12) . . . . ?
C13 C12 C16 Zr1 -67.27(7) . . . . ?
Si1 C12 C16 Zr1 82.23(8) . . . . ?
N1 Zr1 C16 C15 -157.68(8) . . . . ?
Cl1 Zr1 C16 C15 -16.41(9) . . . . ?
Cl2 Zr1 C16 C15 93.96(7) . . . . ?
C13 Zr1 C16 C15 -76.54(8) . . . . ?
C12 Zr1 C16 C15 -116.28(10) . . . . ?
N2 Zr1 C16 C15 168.95(7) . . . . ?
C14 Zr1 C16 C15 -35.98(7) . . . . ?
C1 Zr1 C16 C15 -173.87(7) . . . . ?
Si1 Zr1 C16 C15 -149.36(8) . . . . ?
N1 Zr1 C16 C12 -41.40(7) . . . . ?
Cl1 Zr1 C16 C12 99.87(7) . . . . ?
Cl2 Zr1 C16 C12 -149.76(7) . . . . ?
C13 Zr1 C16 C12 39.74(7) . . . . ?
N2 Zr1 C16 C12 -74.77(9) . . . . ?
C14 Zr1 C16 C12 80.29(8) . . . . ?
C15 Zr1 C16 C12 116.28(10) . . . . ?
C1 Zr1 C16 C12 -57.59(8) . . . . ?
Si1 Zr1 C16 C12 -33.08(6) . . . . ?
N1 Zr1 C16 C20 81.02(11) . . . . ?
Cl1 Zr1 C16 C20 -137.72(9) . . . . ?
Cl2 Zr1 C16 C20 -27.34(10) . . . . ?
C13 Zr1 C16 C20 162.16(12) . . . . ?
C12 Zr1 C16 C20 122.42(14) . . . . ?
N2 Zr1 C16 C20 47.65(13) . . . . ?
C14 Zr1 C16 C20 -157.29(12) . . . . ?
C15 Zr1 C16 C20 -121.30(14) . . . . ?
C1 Zr1 C16 C20 64.83(11) . . . . ?
Si1 Zr1 C16 C20 89.34(10) . . . . ?
C32 B1 C23 C24 69.87(15) . . . . ?
C7 B1 C23 C24 -120.53(11) . . . . ?
C32 B1 C23 C28 -112.00(12) . . . . ?
C7 B1 C23 C28 57.60(14) . . . . ?
C28 C23 C24 C25 -2.68(16) . . . . ?
B1 C23 C24 C25 175.46(10) . . . . ?
C28 C23 C24 C29 176.65(10) . . . . ?
B1 C23 C24 C29 -5.21(16) . . . . ?
C23 C24 C25 C26 2.31(17) . . . . ?
C29 C24 C25 C26 -177.04(11) . . . . ?
C24 C25 C26 C27 -0.61(17) . . . . ?
C24 C25 C26 C30 178.54(12) . . . . ?
C25 C26 C27 C28 -0.68(17) . . . . ?
C30 C26 C27 C28 -179.82(11) . . . . ?
C26 C27 C28 C23 0.26(17) . . . . ?
C26 C27 C28 C31 176.97(11) . . . . ?
C24 C23 C28 C27 1.43(16) . . . . ?
B1 C23 C28 C27 -176.76(10) . . . . ?
C24 C23 C28 C31 -175.20(10) . . . . ?
B1 C23 C28 C31 6.61(15) . . . . ?
C23 B1 C32 C37 -149.03(11) . . . . ?
C7 B1 C32 C37 41.91(16) . . . . ?
C23 B1 C32 C33 36.01(16) . . . . ?
C7 B1 C32 C33 -133.05(12) . . . . ?
C37 C32 C33 C34 -5.15(17) . . . . ?
B1 C32 C33 C34 170.05(11) . . . . ?
C37 C32 C33 C38 174.42(12) . . . . ?
B1 C32 C33 C38 -10.38(18) . . . . ?
C32 C33 C34 C35 2.57(18) . . . . ?
C38 C33 C34 C35 -177.03(12) . . . . ?
C33 C34 C35 C36 1.45(18) . . . . ?
C33 C34 C35 C39 178.34(11) . . . . ?
C34 C35 C36 C37 -2.73(19) . . . . ?
C39 C35 C36 C37 -179.59(12) . . . . ?
C35 C36 C37 C32 -0.02(19) . . . . ?
C35 C36 C37 C40 177.17(13) . . . . ?
C33 C32 C37 C36 3.94(17) . . . . ?
B1 C32 C37 C36 -171.22(11) . . . . ?
C33 C32 C37 C40 -173.07(12) . . . . ?
B1 C32 C37 C40 11.77(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.66
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_buch61a
_database_code_depnum_ccdc_archive 'CCDC 1050441'
_audit_update_record             
;
2015-02-19 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'compound Hf-1' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H39 B Cl2 Hf N2 O Si'
_chemical_formula_sum            'C34 H39 B Cl2 Hf N2 O Si'
_chemical_formula_weight         779.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.8119(5)
_cell_length_b                   12.4637(7)
_cell_length_c                   16.1223(9)
_cell_angle_alpha                105.491(3)
_cell_angle_beta                 91.532(3)
_cell_angle_gamma                106.268(2)
_cell_volume                     1628.15(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7268
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2816
_exptl_absorpt_correction_T_max  0.5836
_exptl_absorpt_process_details   'SADABS, (Bruker 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27305
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         28.39
_reflns_number_total             8030
_reflns_number_gt                7268
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0229P)²+2.4002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8030
_refine_ls_number_parameters     401
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.190668(12) 0.659891(10) 0.221016(7) 0.01610(4) Uani 1 1 d . . .
Cl1 Cl -0.01057(8) 0.70657(6) 0.30814(5) 0.02449(14) Uani 1 1 d . . .
Cl2 Cl 0.15427(9) 0.51704(6) 0.08764(5) 0.02672(15) Uani 1 1 d . . .
Si1 Si 0.49099(8) 0.65172(6) 0.29226(5) 0.01632(14) Uani 1 1 d . . .
C1 C 0.2447(3) 0.5520(2) 0.37802(17) 0.0156(5) Uani 1 1 d . . .
N1 N 0.2889(2) 0.59554(18) 0.30806(14) 0.0154(4) Uani 1 1 d . . .
B1 B 0.0628(3) 0.3420(2) 0.27423(19) 0.0165(5) Uani 1 1 d . . .
N2 N 0.1572(2) 0.43865(18) 0.36474(14) 0.0149(4) Uani 1 1 d . . .
C2 C 0.2912(3) 0.6236(2) 0.46311(17) 0.0197(5) Uani 1 1 d . . .
H2 H 0.3481 0.7037 0.4732 0.024 Uiso 1 1 calc R . .
C3 C 0.2557(3) 0.5795(2) 0.53243(18) 0.0219(6) Uani 1 1 d . . .
H3 H 0.2870 0.6292 0.5899 0.026 Uiso 1 1 calc R . .
C4 C 0.1747(3) 0.4631(2) 0.51806(17) 0.0201(5) Uani 1 1 d . . .
H4 H 0.1534 0.4307 0.5651 0.024 Uiso 1 1 calc R . .
C5 C 0.1252(3) 0.3948(2) 0.43384(17) 0.0168(5) Uani 1 1 d . . .
C6 C 0.0332(3) 0.2715(2) 0.40426(17) 0.0180(5) Uani 1 1 d . . .
C7 C -0.0083(3) 0.2362(2) 0.31488(17) 0.0179(5) Uani 1 1 d . . .
C8 C -0.0945(3) 0.1195(2) 0.27715(18) 0.0214(5) Uani 1 1 d . . .
H8 H -0.1266 0.0925 0.2166 0.026 Uiso 1 1 calc R . .
C9 C -0.1344(3) 0.0421(2) 0.3268(2) 0.0255(6) Uani 1 1 d . . .
H9 H -0.1920 -0.0373 0.2997 0.031 Uiso 1 1 calc R . .
C10 C -0.0909(3) 0.0795(3) 0.4152(2) 0.0256(6) Uani 1 1 d . . .
H10 H -0.1179 0.0258 0.4485 0.031 Uiso 1 1 calc R . .
C11 C -0.0076(3) 0.1955(2) 0.45538(19) 0.0232(6) Uani 1 1 d . . .
H11 H 0.0209 0.2225 0.5163 0.028 Uiso 1 1 calc R . .
C12 C 0.4521(3) 0.7524(2) 0.23274(16) 0.0161(5) Uani 1 1 d . . .
C13 C 0.4355(3) 0.8653(2) 0.28551(17) 0.0163(5) Uani 1 1 d . . .
C14 C 0.3771(3) 0.8955(2) 0.36560(17) 0.0193(5) Uani 1 1 d . . .
H14 H 0.3415 0.8392 0.3961 0.023 Uiso 1 1 calc R . .
C15 C 0.3718(3) 1.0090(2) 0.39982(18) 0.0232(6) Uani 1 1 d . . .
H15 H 0.3322 1.0300 0.4541 0.028 Uiso 1 1 calc R . .
C16 C 0.4231(4) 1.0915(3) 0.35638(19) 0.0253(6) Uani 1 1 d . . .
H16 H 0.4188 1.1686 0.3815 0.030 Uiso 1 1 calc R . .
C17 C 0.4805(3) 1.0644(2) 0.27706(19) 0.0239(6) Uani 1 1 d . . .
H17 H 0.5165 1.1225 0.2481 0.029 Uiso 1 1 calc R . .
C18 C 0.4851(3) 0.9511(2) 0.24018(18) 0.0191(5) Uani 1 1 d . . .
C19 C 0.5194(3) 0.7788(2) 0.15503(17) 0.0190(5) Uani 1 1 d . . .
C20 C 0.5586(3) 0.7066(2) 0.08161(19) 0.0245(6) Uani 1 1 d . . .
H20 H 0.5478 0.6274 0.0778 0.029 Uiso 1 1 calc R . .
C21 C 0.6134(4) 0.7517(3) 0.0145(2) 0.0316(7) Uani 1 1 d . . .
H21 H 0.6410 0.7031 -0.0352 0.038 Uiso 1 1 calc R . .
C22 C 0.6284(4) 0.8674(3) 0.0191(2) 0.0323(7) Uani 1 1 d . . .
H22 H 0.6651 0.8965 -0.0279 0.039 Uiso 1 1 calc R . .
C23 C 0.5907(4) 0.9401(3) 0.09049(19) 0.0274(6) Uani 1 1 d . . .
H23 H 0.6011 1.0189 0.0932 0.033 Uiso 1 1 calc R . .
C24 C 0.5369(3) 0.8963(2) 0.15911(18) 0.0199(5) Uani 1 1 d . . .
C25 C 0.5731(3) 0.5399(2) 0.2257(2) 0.0251(6) Uani 1 1 d . . .
H25A H 0.5896 0.4889 0.2597 0.038 Uiso 1 1 calc R . .
H25B H 0.6748 0.5782 0.2080 0.038 Uiso 1 1 calc R . .
H25C H 0.4983 0.4934 0.1742 0.038 Uiso 1 1 calc R . .
C26 C 0.6246(3) 0.7310(2) 0.39470(19) 0.0239(6) Uani 1 1 d . . .
H26A H 0.5877 0.7957 0.4272 0.036 Uiso 1 1 calc R . .
H26B H 0.7332 0.7617 0.3812 0.036 Uiso 1 1 calc R . .
H26C H 0.6232 0.6774 0.4296 0.036 Uiso 1 1 calc R . .
C27 C 0.1842(3) 0.3122(2) 0.20449(17) 0.0185(5) Uani 1 1 d . . .
H27A H 0.1225 0.2512 0.1525 0.022 Uiso 1 1 calc R . .
H27B H 0.2346 0.3829 0.1866 0.022 Uiso 1 1 calc R . .
C28 C 0.3142(3) 0.2705(3) 0.2373(2) 0.0252(6) Uani 1 1 d . . .
H28A H 0.3766 0.3304 0.2886 0.038 Uiso 1 1 calc R . .
H28B H 0.3838 0.2558 0.1920 0.038 Uiso 1 1 calc R . .
H28C H 0.2658 0.1983 0.2526 0.038 Uiso 1 1 calc R . .
C29 C -0.0741(3) 0.3928(2) 0.24315(17) 0.0201(5) Uani 1 1 d . . .
H29A H -0.1320 0.4168 0.2932 0.024 Uiso 1 1 calc R . .
H29B H -0.0214 0.4633 0.2256 0.024 Uiso 1 1 calc R . .
C30 C -0.1938(4) 0.3076(3) 0.1688(2) 0.0301(7) Uani 1 1 d . . .
H30A H -0.1377 0.2812 0.1194 0.045 Uiso 1 1 calc R . .
H30B H -0.2673 0.3463 0.1520 0.045 Uiso 1 1 calc R . .
H30C H -0.2537 0.2404 0.1871 0.045 Uiso 1 1 calc R . .
O1 O 0.1327(2) 0.77508(16) 0.14896(12) 0.0198(4) Uani 1 1 d . E .
C31 C 0.1455(3) 0.7636(2) 0.05566(18) 0.0227(6) Uani 1 1 d . . .
H31A H 0.0815 0.6851 0.0199 0.027 Uiso 0.80 1 d P A 1
H31B H 0.2576 0.7760 0.0434 0.027 Uiso 0.80 1 d P B 1
H31C H 0.0583 0.7020 0.0200 0.027 Uiso 0.20 1 d P C 2
H31D H 0.2439 0.7501 0.0391 0.027 Uiso 0.20 1 d P D 2
C32 C 0.0819(6) 0.8573(5) 0.0366(3) 0.0259(10) Uani 0.80 1 d P E 1
H32A H -0.0344 0.8278 0.0195 0.031 Uiso 0.80 1 calc PR E 1
H32B H 0.1355 0.8868 -0.0095 0.031 Uiso 0.80 1 calc PR E 1
C33 C 0.1234(6) 0.9527(4) 0.1248(3) 0.0239(9) Uani 0.80 1 d P E 1
H33A H 0.2378 0.9971 0.1349 0.029 Uiso 0.80 1 calc PR E 1
H33B H 0.0593 1.0074 0.1293 0.029 Uiso 0.80 1 calc PR E 1
C32A C 0.140(3) 0.879(2) 0.0515(17) 0.037(6) Uani 0.20 1 d PU E 2
H32C H 0.2491 0.9317 0.0582 0.044 Uiso 0.20 1 calc PR E 2
H32D H 0.0870 0.8711 -0.0056 0.044 Uiso 0.20 1 calc PR E 2
C33A C 0.059(3) 0.924(2) 0.1146(17) 0.038(6) Uani 0.20 1 d PU E 2
H33C H -0.0555 0.9008 0.0933 0.046 Uiso 0.20 1 calc PR E 2
H33D H 0.1002 1.0098 0.1328 0.046 Uiso 0.20 1 calc PR E 2
C34 C 0.0789(4) 0.8787(3) 0.1870(2) 0.0269(6) Uani 1 1 d . . .
H34A H 0.1344 0.9214 0.2458 0.032 Uiso 0.80 1 d P F 1
H34B H -0.0371 0.8556 0.1904 0.032 Uiso 0.80 1 d P G 1
H34C H 0.1575 0.9355 0.2316 0.032 Uiso 0.20 1 d P H 2
H34D H -0.0194 0.8569 0.2112 0.032 Uiso 0.20 1 d P I 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 N1 2.071(2) . ?
Hf1 O1 2.2229(18) . ?
Hf1 C12 2.246(2) . ?
Hf1 Cl2 2.3441(7) . ?
Hf1 Cl1 2.3939(7) . ?
Hf1 C13 2.767(2) . ?
Hf1 Si1 2.8955(7) . ?
Si1 N1 1.774(2) . ?
Si1 C25 1.850(3) . ?
Si1 C26 1.861(3) . ?
Si1 C12 1.865(3) . ?
C1 N2 1.362(3) . ?
C1 N1 1.397(3) . ?
C1 C2 1.399(4) . ?
B1 C7 1.607(4) . ?
B1 C27 1.615(4) . ?
B1 C29 1.634(4) . ?
B1 N2 1.646(3) . ?
N2 C5 1.369(3) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.461(4) . ?
C6 C7 1.395(4) . ?
C6 C11 1.396(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C19 1.477(4) . ?
C12 C13 1.486(3) . ?
C13 C14 1.400(4) . ?
C13 C18 1.429(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C24 1.453(4) . ?
C19 C20 1.399(4) . ?
C19 C24 1.412(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(4) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.521(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.517(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C31 1.483(3) . ?
O1 C34 1.484(3) . ?
C31 C32A 1.47(3) . ?
C31 C32 1.524(6) . ?
C31 H31A 0.9903 . ?
C31 H31B 0.9898 . ?
C31 H31C 0.9597 . ?
C31 H31D 0.9597 . ?
C32 C33 1.547(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32A C33A 1.35(4) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34 1.45(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34 H34A 0.9905 . ?
C34 H34B 0.9884 . ?
C34 H34C 0.9612 . ?
C34 H34D 0.9587 . ?

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 Hf1 O1 164.14(7) . . ?
N1 Hf1 C12 76.44(9) . . ?
O1 Hf1 C12 91.64(8) . . ?
N1 Hf1 Cl2 104.79(6) . . ?
O1 Hf1 Cl2 87.66(5) . . ?
C12 Hf1 Cl2 101.61(7) . . ?
N1 Hf1 Cl1 95.24(6) . . ?
O1 Hf1 Cl1 84.49(5) . . ?
C12 Hf1 Cl1 130.49(7) . . ?
Cl2 Hf1 Cl1 127.39(3) . . ?
N1 Hf1 C13 87.04(8) . . ?
O1 Hf1 C13 77.40(7) . . ?
C12 Hf1 C13 32.42(8) . . ?
Cl2 Hf1 C13 129.01(6) . . ?
Cl1 Hf1 C13 99.65(6) . . ?
N1 Hf1 Si1 37.42(6) . . ?
O1 Hf1 Si1 131.73(5) . . ?
C12 Hf1 Si1 40.09(7) . . ?
Cl2 Hf1 Si1 99.98(2) . . ?
Cl1 Hf1 Si1 123.30(2) . . ?
C13 Hf1 Si1 60.78(5) . . ?
N1 Si1 C25 113.34(12) . . ?
N1 Si1 C26 113.79(12) . . ?
C25 Si1 C26 109.31(13) . . ?
N1 Si1 C12 94.54(11) . . ?
C25 Si1 C12 112.91(13) . . ?
C26 Si1 C12 112.39(13) . . ?
N1 Si1 Hf1 45.16(7) . . ?
C25 Si1 Hf1 115.77(10) . . ?
C26 Si1 Hf1 134.87(9) . . ?
C12 Si1 Hf1 50.85(8) . . ?
N2 C1 N1 120.6(2) . . ?
N2 C1 C2 118.7(2) . . ?
N1 C1 C2 120.6(2) . . ?
C1 N1 Si1 122.15(17) . . ?
C1 N1 Hf1 138.28(16) . . ?
Si1 N1 Hf1 97.42(10) . . ?
C7 B1 C27 111.6(2) . . ?
C7 B1 C29 112.8(2) . . ?
C27 B1 C29 116.0(2) . . ?
C7 B1 N2 96.99(19) . . ?
C27 B1 N2 111.7(2) . . ?
C29 B1 N2 106.0(2) . . ?
C1 N2 C5 120.0(2) . . ?
C1 N2 B1 129.1(2) . . ?
C5 N2 B1 110.7(2) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N2 C5 C4 122.0(2) . . ?
N2 C5 C6 110.5(2) . . ?
C4 C5 C6 127.5(2) . . ?
C7 C6 C11 122.8(3) . . ?
C7 C6 C5 110.7(2) . . ?
C11 C6 C5 126.6(2) . . ?
C8 C7 C6 117.1(2) . . ?
C8 C7 B1 132.1(2) . . ?
C6 C7 B1 110.8(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C6 C11 H11 120.8 . . ?
C19 C12 C13 104.0(2) . . ?
C19 C12 Si1 129.27(19) . . ?
C13 C12 Si1 117.17(18) . . ?
C19 C12 Hf1 117.85(17) . . ?
C13 C12 Hf1 93.46(15) . . ?
Si1 C12 Hf1 89.06(10) . . ?
C14 C13 C18 119.3(2) . . ?
C14 C13 C12 131.1(2) . . ?
C18 C13 C12 109.6(2) . . ?
C14 C13 Hf1 94.28(16) . . ?
C18 C13 Hf1 123.70(18) . . ?
C12 C13 Hf1 54.11(12) . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 C24 132.1(3) . . ?
C13 C18 C24 107.8(2) . . ?
C20 C19 C24 119.2(2) . . ?
C20 C19 C12 130.5(2) . . ?
C24 C19 C12 110.3(2) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 C18 130.9(3) . . ?
C19 C24 C18 108.4(2) . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C28 C27 B1 114.4(2) . . ?
C28 C27 H27A 108.7 . . ?
B1 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
B1 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 B1 114.7(2) . . ?
C30 C29 H29A 108.6 . . ?
B1 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
B1 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O1 C34 108.5(2) . . ?
C31 O1 Hf1 125.93(15) . . ?
C34 O1 Hf1 125.50(16) . . ?
C32A C31 O1 100.9(11) . . ?
C32A C31 C32 19.9(9) . . ?
O1 C31 C32 105.6(3) . . ?
C32A C31 H31A 129.4 . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.7 . . ?
C32A C31 H31B 95.2 . . ?
O1 C31 H31B 110.6 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.7 . . ?
C32A C31 H31C 111.7 . . ?
O1 C31 H31C 111.5 . . ?
C32 C31 H31C 92.2 . . ?
H31A C31 H31C 19.6 . . ?
H31B C31 H31C 123.5 . . ?
C32A C31 H31D 111.6 . . ?
O1 C31 H31D 111.5 . . ?
C32 C31 H31D 125.0 . . ?
H31A C31 H31D 92.7 . . ?
H31B C31 H31D 17.5 . . ?
H31C C31 H31D 109.4 . . ?
C31 C32 C33 102.0(4) . . ?
C31 C32 H32A 111.4 . . ?
C33 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
C33 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
C34 C33 C32 101.0(4) . . ?
C34 C33 H33A 111.6 . . ?
C32 C33 H33A 111.6 . . ?
C34 C33 H33B 111.6 . . ?
C32 C33 H33B 111.6 . . ?
H33A C33 H33B 109.4 . . ?
C33A C32A C31 110(2) . . ?
C33A C32A H32C 109.6 . . ?
C31 C32A H32C 109.6 . . ?
C33A C32A H32D 109.6 . . ?
C31 C32A H32D 109.6 . . ?
H32C C32A H32D 108.1 . . ?
C32A C33A C34 107.9(19) . . ?
C32A C33A H33C 110.1 . . ?
C34 C33A H33C 110.1 . . ?
C32A C33A H33D 110.1 . . ?
C34 C33A H33D 110.1 . . ?
H33C C33A H33D 108.4 . . ?
C33A C34 O1 104.2(9) . . ?
C33A C34 C33 22.1(8) . . ?
O1 C34 C33 104.0(3) . . ?
C33A C34 H34A 128.9 . . ?
O1 C34 H34A 110.8 . . ?
C33 C34 H34A 111.0 . . ?
C33A C34 H34B 91.0 . . ?
O1 C34 H34B 110.9 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
C33A C34 H34C 111.0 . . ?
O1 C34 H34C 110.7 . . ?
C33 C34 H34C 91.1 . . ?
H34A C34 H34C 21.1 . . ?
H34B C34 H34C 125.4 . . ?
C33A C34 H34D 111.0 . . ?
O1 C34 H34D 110.9 . . ?
C33 C34 H34D 129.1 . . ?
H34A C34 H34D 90.1 . . ?
H34B C34 H34D 21.3 . . ?
H34C C34 H34D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Hf1 Si1 N1 162.84(11) . . . . ?
C12 Hf1 Si1 N1 162.46(14) . . . . ?
Cl2 Hf1 Si1 N1 -101.34(10) . . . . ?
Cl1 Hf1 Si1 N1 47.25(10) . . . . ?
C13 Hf1 Si1 N1 129.33(12) . . . . ?
N1 Hf1 Si1 C25 98.07(15) . . . . ?
O1 Hf1 Si1 C25 -99.09(13) . . . . ?
C12 Hf1 Si1 C25 -99.47(15) . . . . ?
Cl2 Hf1 Si1 C25 -3.26(11) . . . . ?
Cl1 Hf1 Si1 C25 145.32(11) . . . . ?
C13 Hf1 Si1 C25 -132.60(13) . . . . ?
N1 Hf1 Si1 C26 -79.20(17) . . . . ?
O1 Hf1 Si1 C26 83.64(16) . . . . ?
C12 Hf1 Si1 C26 83.26(17) . . . . ?
Cl2 Hf1 Si1 C26 179.46(14) . . . . ?
Cl1 Hf1 Si1 C26 -31.95(15) . . . . ?
C13 Hf1 Si1 C26 50.13(15) . . . . ?
N1 Hf1 Si1 C12 -162.46(14) . . . . ?
O1 Hf1 Si1 C12 0.38(12) . . . . ?
Cl2 Hf1 Si1 C12 96.20(10) . . . . ?
Cl1 Hf1 Si1 C12 -115.21(10) . . . . ?
C13 Hf1 Si1 C12 -33.13(12) . . . . ?
N2 C1 N1 Si1 -118.8(2) . . . . ?
C2 C1 N1 Si1 60.4(3) . . . . ?
N2 C1 N1 Hf1 82.2(3) . . . . ?
C2 C1 N1 Hf1 -98.7(3) . . . . ?
C25 Si1 N1 C1 90.1(2) . . . . ?
C26 Si1 N1 C1 -35.7(2) . . . . ?
C12 Si1 N1 C1 -152.6(2) . . . . ?
Hf1 Si1 N1 C1 -166.1(2) . . . . ?
C25 Si1 N1 Hf1 -103.81(13) . . . . ?
C26 Si1 N1 Hf1 130.47(12) . . . . ?
C12 Si1 N1 Hf1 13.56(11) . . . . ?
O1 Hf1 N1 C1 108.6(3) . . . . ?
C12 Hf1 N1 C1 150.7(3) . . . . ?
Cl2 Hf1 N1 C1 -110.6(2) . . . . ?
Cl1 Hf1 N1 C1 20.3(3) . . . . ?
C13 Hf1 N1 C1 119.7(3) . . . . ?
Si1 Hf1 N1 C1 162.3(3) . . . . ?
O1 Hf1 N1 Si1 -53.7(3) . . . . ?
C12 Hf1 N1 Si1 -11.52(9) . . . . ?
Cl2 Hf1 N1 Si1 87.13(8) . . . . ?
Cl1 Hf1 N1 Si1 -141.95(8) . . . . ?
C13 Hf1 N1 Si1 -42.53(9) . . . . ?
N1 C1 N2 C5 175.0(2) . . . . ?
C2 C1 N2 C5 -4.2(3) . . . . ?
N1 C1 N2 B1 -11.9(4) . . . . ?
C2 C1 N2 B1 169.0(2) . . . . ?
C7 B1 N2 C1 -179.2(2) . . . . ?
C27 B1 N2 C1 64.2(3) . . . . ?
C29 B1 N2 C1 -63.0(3) . . . . ?
C7 B1 N2 C5 -5.5(2) . . . . ?
C27 B1 N2 C5 -122.1(2) . . . . ?
C29 B1 N2 C5 110.7(2) . . . . ?
N2 C1 C2 C3 2.8(4) . . . . ?
N1 C1 C2 C3 -176.3(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C1 N2 C5 C4 2.1(4) . . . . ?
B1 N2 C5 C4 -172.2(2) . . . . ?
C1 N2 C5 C6 -178.8(2) . . . . ?
B1 N2 C5 C6 6.9(3) . . . . ?
C3 C4 C5 N2 1.4(4) . . . . ?
C3 C4 C5 C6 -177.6(2) . . . . ?
N2 C5 C6 C7 -5.4(3) . . . . ?
C4 C5 C6 C7 173.7(3) . . . . ?
N2 C5 C6 C11 173.3(3) . . . . ?
C4 C5 C6 C11 -7.6(4) . . . . ?
C11 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C8 179.0(2) . . . . ?
C11 C6 C7 B1 -177.3(2) . . . . ?
C5 C6 C7 B1 1.4(3) . . . . ?
C27 B1 C7 C8 -58.1(4) . . . . ?
C29 B1 C7 C8 74.6(4) . . . . ?
N2 B1 C7 C8 -174.8(3) . . . . ?
C27 B1 C7 C6 118.9(2) . . . . ?
C29 B1 C7 C6 -108.4(3) . . . . ?
N2 B1 C7 C6 2.2(3) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
B1 C7 C8 C9 175.8(3) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C6 -1.4(4) . . . . ?
C7 C6 C11 C10 1.0(4) . . . . ?
C5 C6 C11 C10 -177.6(3) . . . . ?
N1 Si1 C12 C19 -138.5(2) . . . . ?
C25 Si1 C12 C19 -20.8(3) . . . . ?
C26 Si1 C12 C19 103.4(2) . . . . ?
Hf1 Si1 C12 C19 -126.2(3) . . . . ?
N1 Si1 C12 C13 81.03(19) . . . . ?
C25 Si1 C12 C13 -161.25(18) . . . . ?
C26 Si1 C12 C13 -37.0(2) . . . . ?
Hf1 Si1 C12 C13 93.41(19) . . . . ?
N1 Si1 C12 Hf1 -12.38(10) . . . . ?
C25 Si1 C12 Hf1 105.34(12) . . . . ?
C26 Si1 C12 Hf1 -130.43(11) . . . . ?
N1 Hf1 C12 C19 145.9(2) . . . . ?
O1 Hf1 C12 C19 -44.70(19) . . . . ?
Cl2 Hf1 C12 C19 43.25(19) . . . . ?
Cl1 Hf1 C12 C19 -128.85(17) . . . . ?
C13 Hf1 C12 C19 -107.8(3) . . . . ?
Si1 Hf1 C12 C19 135.0(2) . . . . ?
N1 Hf1 C12 C13 -106.31(16) . . . . ?
O1 Hf1 C12 C13 63.12(15) . . . . ?
Cl2 Hf1 C12 C13 151.07(14) . . . . ?
Cl1 Hf1 C12 C13 -21.03(19) . . . . ?
Si1 Hf1 C12 C13 -117.16(18) . . . . ?
N1 Hf1 C12 Si1 10.86(9) . . . . ?
O1 Hf1 C12 Si1 -179.72(9) . . . . ?
Cl2 Hf1 C12 Si1 -91.77(8) . . . . ?
Cl1 Hf1 C12 Si1 96.13(9) . . . . ?
C13 Hf1 C12 Si1 117.16(18) . . . . ?
C19 C12 C13 C14 179.2(3) . . . . ?
Si1 C12 C13 C14 -31.3(4) . . . . ?
Hf1 C12 C13 C14 59.4(3) . . . . ?
C19 C12 C13 C18 1.8(3) . . . . ?
Si1 C12 C13 C18 151.26(19) . . . . ?
Hf1 C12 C13 C18 -118.02(19) . . . . ?
C19 C12 C13 Hf1 119.8(2) . . . . ?
Si1 C12 C13 Hf1 -90.72(16) . . . . ?
N1 Hf1 C13 C14 -70.33(16) . . . . ?
O1 Hf1 C13 C14 106.57(16) . . . . ?
C12 Hf1 C13 C14 -139.4(2) . . . . ?
Cl2 Hf1 C13 C14 -177.02(13) . . . . ?
Cl1 Hf1 C13 C14 24.49(16) . . . . ?
Si1 Hf1 C13 C14 -98.40(16) . . . . ?
N1 Hf1 C13 C18 159.9(2) . . . . ?
O1 Hf1 C13 C18 -23.2(2) . . . . ?
C12 Hf1 C13 C18 90.8(3) . . . . ?
Cl2 Hf1 C13 C18 53.2(2) . . . . ?
Cl1 Hf1 C13 C18 -105.3(2) . . . . ?
Si1 Hf1 C13 C18 131.8(2) . . . . ?
N1 Hf1 C13 C12 69.11(16) . . . . ?
O1 Hf1 C13 C12 -113.99(16) . . . . ?
Cl2 Hf1 C13 C12 -37.58(17) . . . . ?
Cl1 Hf1 C13 C12 163.93(14) . . . . ?
Si1 Hf1 C13 C12 41.04(14) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
C12 C13 C14 C15 -178.5(3) . . . . ?
Hf1 C13 C14 C15 -134.2(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C13 -2.0(4) . . . . ?
C16 C17 C18 C24 179.6(3) . . . . ?
C14 C13 C18 C17 2.4(4) . . . . ?
C12 C13 C18 C17 -179.9(2) . . . . ?
Hf1 C13 C18 C17 120.9(2) . . . . ?
C14 C13 C18 C24 -178.9(2) . . . . ?
C12 C13 C18 C24 -1.1(3) . . . . ?
Hf1 C13 C18 C24 -60.4(3) . . . . ?
C13 C12 C19 C20 -178.8(3) . . . . ?
Si1 C12 C19 C20 36.9(4) . . . . ?
Hf1 C12 C19 C20 -77.2(3) . . . . ?
C13 C12 C19 C24 -1.9(3) . . . . ?
Si1 C12 C19 C24 -146.1(2) . . . . ?
Hf1 C12 C19 C24 99.8(2) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
C12 C19 C20 C21 176.7(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C22 C23 C24 C18 -178.1(3) . . . . ?
C20 C19 C24 C23 0.7(4) . . . . ?
C12 C19 C24 C23 -176.6(3) . . . . ?
C20 C19 C24 C18 178.6(2) . . . . ?
C12 C19 C24 C18 1.3(3) . . . . ?
C17 C18 C24 C23 -4.0(5) . . . . ?
C13 C18 C24 C23 177.5(3) . . . . ?
C17 C18 C24 C19 178.5(3) . . . . ?
C13 C18 C24 C19 -0.1(3) . . . . ?
C7 B1 C27 C28 -51.6(3) . . . . ?
C29 B1 C27 C28 177.3(2) . . . . ?
N2 B1 C27 C28 55.8(3) . . . . ?
C7 B1 C29 C30 -65.2(3) . . . . ?
C27 B1 C29 C30 65.3(3) . . . . ?
N2 B1 C29 C30 -170.1(2) . . . . ?
N1 Hf1 O1 C31 120.4(3) . . . . ?
C12 Hf1 O1 C31 79.63(19) . . . . ?
Cl2 Hf1 O1 C31 -21.92(18) . . . . ?
Cl1 Hf1 O1 C31 -149.84(19) . . . . ?
C13 Hf1 O1 C31 108.97(19) . . . . ?
Si1 Hf1 O1 C31 79.39(19) . . . . ?
N1 Hf1 O1 C34 -57.8(4) . . . . ?
C12 Hf1 O1 C34 -98.5(2) . . . . ?
Cl2 Hf1 O1 C34 159.9(2) . . . . ?
Cl1 Hf1 O1 C34 32.0(2) . . . . ?
C13 Hf1 O1 C34 -69.2(2) . . . . ?
Si1 Hf1 O1 C34 -98.8(2) . . . . ?
C34 O1 C31 C32A 14.5(10) . . . . ?
Hf1 O1 C31 C32A -163.9(10) . . . . ?
C34 O1 C31 C32 -5.4(3) . . . . ?
Hf1 O1 C31 C32 176.2(2) . . . . ?
C32A C31 C32 C33 -49(3) . . . . ?
O1 C31 C32 C33 29.7(4) . . . . ?
C31 C32 C33 C34 -42.2(4) . . . . ?
O1 C31 C32A C33A -27(2) . . . . ?
C32 C31 C32A C33A 79(4) . . . . ?
C31 C32A C33A C34 29(2) . . . . ?
C32A C33A C34 O1 -18(2) . . . . ?
C32A C33A C34 C33 74(3) . . . . ?
C31 O1 C34 C33A 1.1(10) . . . . ?
Hf1 O1 C34 C33A 179.5(10) . . . . ?
C31 O1 C34 C33 -21.7(3) . . . . ?
Hf1 O1 C34 C33 156.7(2) . . . . ?
C32 C33 C34 C33A -54(3) . . . . ?
C32 C33 C34 O1 39.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.331
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_buch74
_database_code_depnum_ccdc_archive 'CCDC 1050442'
_audit_update_record             
;
2015-02-19 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'compound 3' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H33 B N2 Si'
_chemical_formula_sum            'C30 H33 B N2 Si'
_chemical_formula_weight         460.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   21.8109(17)
_cell_length_b                   13.5026(11)
_cell_length_c                   17.5034(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5154.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2678
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      25.07

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker KAPPA APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17983
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.07
_reflns_number_total             4564
_reflns_number_gt                2678
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0302P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00108(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4564
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Si1 Si 0.63766(3) 0.89068(5) 0.19824(4) 0.02079(18) Uani 1 1 d . . .
N1 N 0.66558(8) 0.66315(13) 0.34270(11) 0.0170(5) Uani 1 1 d . . .
C1 C 0.67938(10) 0.74560(17) 0.30259(14) 0.0198(5) Uani 1 1 d . . .
B1 B 0.60242(12) 0.5955(2) 0.33802(17) 0.0199(7) Uani 1 1 d . . .
N2 N 0.63456(9) 0.78651(13) 0.25758(12) 0.0209(5) Uani 1 1 d . . .
H2A H 0.5978(10) 0.7605(16) 0.2625(14) 0.024(7) Uiso 1 1 d . . .
C2 C 0.73820(10) 0.78645(16) 0.30825(14) 0.0223(6) Uani 1 1 d . . .
H2 H 0.7488 0.8424 0.2781 0.027 Uiso 1 1 calc R . .
C3 C 0.78035(10) 0.74641(17) 0.35675(14) 0.0227(6) Uani 1 1 d . . .
H3 H 0.8198 0.7755 0.3613 0.027 Uiso 1 1 calc R . .
C4 C 0.76551(10) 0.66293(17) 0.39956(14) 0.0213(6) Uani 1 1 d . . .
H4 H 0.7943 0.6351 0.4342 0.026 Uiso 1 1 calc R . .
C5 C 0.70833(10) 0.62169(16) 0.39061(13) 0.0186(6) Uani 1 1 d . . .
C6 C 0.68286(10) 0.53234(16) 0.42574(13) 0.0178(6) Uani 1 1 d . . .
C7 C 0.62351(10) 0.51417(16) 0.39871(14) 0.0205(6) Uani 1 1 d . . .
C8 C 0.59233(11) 0.43343(17) 0.42998(14) 0.0253(6) Uani 1 1 d . . .
H8 H 0.5520 0.4184 0.4130 0.030 Uiso 1 1 calc R . .
C9 C 0.61953(11) 0.37496(18) 0.48558(14) 0.0297(7) Uani 1 1 d . . .
H9 H 0.5973 0.3213 0.5072 0.036 Uiso 1 1 calc R . .
C10 C 0.67883(11) 0.39399(18) 0.50996(14) 0.0304(6) Uani 1 1 d . . .
H10 H 0.6973 0.3526 0.5473 0.036 Uiso 1 1 calc R . .
C11 C 0.71114(11) 0.47274(17) 0.48021(14) 0.0261(6) Uani 1 1 d . . .
H11 H 0.7519 0.4861 0.4965 0.031 Uiso 1 1 calc R . .
C12 C 0.66321(10) 1.00371(16) 0.25387(14) 0.0196(5) Uani 1 1 d . . .
H12 H 0.7079 0.9995 0.2662 0.024 Uiso 1 1 calc R . .
C13 C 0.62592(10) 1.01999(16) 0.32569(13) 0.0186(6) Uani 1 1 d . . .
C14 C 0.62402(10) 0.96409(17) 0.39196(14) 0.0219(6) Uani 1 1 d . . .
H14 H 0.6473 0.9049 0.3962 0.026 Uiso 1 1 calc R . .
C15 C 0.58753(10) 0.99585(19) 0.45220(14) 0.0251(6) Uani 1 1 d . . .
H15 H 0.5861 0.9582 0.4980 0.030 Uiso 1 1 calc R . .
C16 C 0.55316(11) 1.08202(17) 0.44614(15) 0.0276(6) Uani 1 1 d . . .
H16 H 0.5285 1.1026 0.4879 0.033 Uiso 1 1 calc R . .
C17 C 0.55435(10) 1.13835(18) 0.38014(14) 0.0258(6) Uani 1 1 d . . .
H17 H 0.5303 1.1968 0.3760 0.031 Uiso 1 1 calc R . .
C18 C 0.59147(10) 1.10779(17) 0.31988(13) 0.0193(6) Uani 1 1 d . . .
C19 C 0.60609(10) 1.15510(16) 0.24682(14) 0.0198(6) Uani 1 1 d . . .
C20 C 0.58643(11) 1.24409(18) 0.21569(15) 0.0259(6) Uani 1 1 d . . .
H20 H 0.5573 1.2840 0.2418 0.031 Uiso 1 1 calc R . .
C21 C 0.61009(12) 1.27368(18) 0.14577(16) 0.0317(7) Uani 1 1 d . . .
H21 H 0.5963 1.3338 0.1234 0.038 Uiso 1 1 calc R . .
C22 C 0.65311(11) 1.21738(18) 0.10826(16) 0.0315(7) Uani 1 1 d . . .
H22 H 0.6690 1.2394 0.0607 0.038 Uiso 1 1 calc R . .
C23 C 0.67360(11) 1.12843(17) 0.13934(14) 0.0266(6) Uani 1 1 d . . .
H23 H 0.7037 1.0900 0.1136 0.032 Uiso 1 1 calc R . .
C24 C 0.64948(10) 1.09664(17) 0.20853(13) 0.0206(6) Uani 1 1 d . . .
C25 C 0.55831(11) 0.90801(18) 0.16391(14) 0.0304(7) Uani 1 1 d . . .
H25A H 0.5431 0.8456 0.1425 0.046 Uiso 1 1 calc R . .
H25B H 0.5577 0.9593 0.1243 0.046 Uiso 1 1 calc R . .
H25C H 0.5321 0.9283 0.2066 0.046 Uiso 1 1 calc R . .
C26 C 0.69122(12) 0.86717(18) 0.11824(15) 0.0376(7) Uani 1 1 d . . .
H26A H 0.7333 0.8651 0.1377 0.056 Uiso 1 1 calc R . .
H26B H 0.6875 0.9203 0.0804 0.056 Uiso 1 1 calc R . .
H26C H 0.6812 0.8036 0.0943 0.056 Uiso 1 1 calc R . .
C27 C 0.59709(10) 0.55252(17) 0.25092(15) 0.0243(6) Uani 1 1 d . . .
H27A H 0.5662 0.4988 0.2505 0.029 Uiso 1 1 calc R . .
H27B H 0.5816 0.6062 0.2175 0.029 Uiso 1 1 calc R . .
C28 C 0.65651(11) 0.51236(19) 0.21636(14) 0.0317(7) Uani 1 1 d . . .
H28A H 0.6867 0.5659 0.2129 0.048 Uiso 1 1 calc R . .
H28B H 0.6482 0.4862 0.1652 0.048 Uiso 1 1 calc R . .
H28C H 0.6726 0.4593 0.2489 0.048 Uiso 1 1 calc R . .
C29 C 0.54259(10) 0.65599(17) 0.36674(14) 0.0247(6) Uani 1 1 d . . .
H29A H 0.5326 0.7071 0.3282 0.030 Uiso 1 1 calc R . .
H29B H 0.5075 0.6096 0.3693 0.030 Uiso 1 1 calc R . .
C30 C 0.54945(11) 0.70628(18) 0.44416(15) 0.0322(7) Uani 1 1 d . . .
H30A H 0.5621 0.6573 0.4823 0.048 Uiso 1 1 calc R . .
H30B H 0.5101 0.7355 0.4593 0.048 Uiso 1 1 calc R . .
H30C H 0.5806 0.7585 0.4407 0.048 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
Si1 N2 1.7498(19) . ?
Si1 C25 1.847(2) . ?
Si1 C26 1.851(2) . ?
Si1 C12 1.894(2) . ?
N1 C1 1.350(3) . ?
N1 C5 1.373(3) . ?
N1 B1 1.655(3) . ?
C1 N2 1.371(3) . ?
C1 C2 1.400(3) . ?
B1 C7 1.596(3) . ?
B1 C29 1.619(3) . ?
B1 C27 1.636(4) . ?
N2 H2A 0.88(2) . ?
C2 C3 1.363(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.464(3) . ?
C6 C11 1.392(3) . ?
C6 C7 1.400(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.513(3) . ?
C12 C24 1.515(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.385(3) . ?
C13 C18 1.407(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.465(3) . ?
C19 C20 1.387(3) . ?
C19 C24 1.403(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.530(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 C25 105.00(10) . . ?
N2 Si1 C26 109.61(11) . . ?
C25 Si1 C26 111.53(12) . . ?
N2 Si1 C12 110.72(10) . . ?
C25 Si1 C12 109.93(11) . . ?
C26 Si1 C12 109.96(11) . . ?
C1 N1 C5 120.16(19) . . ?
C1 N1 B1 127.94(19) . . ?
C5 N1 B1 111.74(18) . . ?
N1 C1 N2 118.2(2) . . ?
N1 C1 C2 119.5(2) . . ?
N2 C1 C2 122.4(2) . . ?
C7 B1 C29 111.9(2) . . ?
C7 B1 C27 113.4(2) . . ?
C29 B1 C27 114.3(2) . . ?
C7 B1 N1 96.14(17) . . ?
C29 B1 N1 112.17(19) . . ?
C27 B1 N1 107.53(18) . . ?
C1 N2 Si1 129.58(17) . . ?
C1 N2 H2A 115.6(15) . . ?
Si1 N2 H2A 114.5(15) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 109.57(19) . . ?
C4 C5 C6 129.1(2) . . ?
C11 C6 C7 122.7(2) . . ?
C11 C6 C5 126.6(2) . . ?
C7 C6 C5 110.7(2) . . ?
C8 C7 C6 117.0(2) . . ?
C8 C7 B1 131.1(2) . . ?
C6 C7 B1 111.77(19) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C6 C11 H11 120.7 . . ?
C13 C12 C24 102.04(17) . . ?
C13 C12 Si1 112.70(15) . . ?
C24 C12 Si1 109.88(16) . . ?
C13 C12 H12 110.6 . . ?
C24 C12 H12 110.6 . . ?
Si1 C12 H12 110.6 . . ?
C14 C13 C18 120.2(2) . . ?
C14 C13 C12 129.3(2) . . ?
C18 C13 C12 110.4(2) . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 C19 131.2(2) . . ?
C13 C18 C19 108.3(2) . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 C18 130.8(2) . . ?
C24 C19 C18 108.6(2) . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C19 119.9(2) . . ?
C23 C24 C12 129.7(2) . . ?
C19 C24 C12 110.4(2) . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C28 C27 B1 115.74(19) . . ?
C28 C27 H27A 108.3 . . ?
B1 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
B1 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 B1 114.9(2) . . ?
C30 C29 H29A 108.5 . . ?
B1 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
B1 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 N2 -177.7(2) . . . . ?
B1 N1 C1 N2 7.3(3) . . . . ?
C5 N1 C1 C2 2.2(3) . . . . ?
B1 N1 C1 C2 -172.8(2) . . . . ?
C1 N1 B1 C7 178.2(2) . . . . ?
C5 N1 B1 C7 2.8(2) . . . . ?
C1 N1 B1 C29 -65.2(3) . . . . ?
C5 N1 B1 C29 119.5(2) . . . . ?
C1 N1 B1 C27 61.3(3) . . . . ?
C5 N1 B1 C27 -114.1(2) . . . . ?
N1 C1 N2 Si1 -179.03(16) . . . . ?
C2 C1 N2 Si1 1.1(3) . . . . ?
C25 Si1 N2 C1 -174.3(2) . . . . ?
C26 Si1 N2 C1 65.8(2) . . . . ?
C12 Si1 N2 C1 -55.7(2) . . . . ?
N1 C1 C2 C3 -3.3(3) . . . . ?
N2 C1 C2 C3 176.5(2) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C1 N1 C5 C4 0.6(3) . . . . ?
B1 N1 C5 C4 176.4(2) . . . . ?
C1 N1 C5 C6 -178.65(19) . . . . ?
B1 N1 C5 C6 -2.9(3) . . . . ?
C3 C4 C5 N1 -2.3(3) . . . . ?
C3 C4 C5 C6 176.8(2) . . . . ?
N1 C5 C6 C11 -176.7(2) . . . . ?
C4 C5 C6 C11 4.1(4) . . . . ?
N1 C5 C6 C7 1.6(3) . . . . ?
C4 C5 C6 C7 -177.6(2) . . . . ?
C11 C6 C7 C8 1.2(3) . . . . ?
C5 C6 C7 C8 -177.2(2) . . . . ?
C11 C6 C7 B1 178.8(2) . . . . ?
C5 C6 C7 B1 0.4(3) . . . . ?
C29 B1 C7 C8 58.4(3) . . . . ?
C27 B1 C7 C8 -72.5(3) . . . . ?
N1 B1 C7 C8 175.3(2) . . . . ?
C29 B1 C7 C6 -118.7(2) . . . . ?
C27 B1 C7 C6 110.3(2) . . . . ?
N1 B1 C7 C6 -1.8(2) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
B1 C7 C8 C9 -176.7(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C6 0.2(4) . . . . ?
C7 C6 C11 C10 -1.5(4) . . . . ?
C5 C6 C11 C10 176.6(2) . . . . ?
N2 Si1 C12 C13 -51.79(18) . . . . ?
C25 Si1 C12 C13 63.77(19) . . . . ?
C26 Si1 C12 C13 -173.07(16) . . . . ?
N2 Si1 C12 C24 -164.85(14) . . . . ?
C25 Si1 C12 C24 -49.29(18) . . . . ?
C26 Si1 C12 C24 73.87(18) . . . . ?
C24 C12 C13 C14 -173.7(2) . . . . ?
Si1 C12 C13 C14 68.5(3) . . . . ?
C24 C12 C13 C18 3.9(2) . . . . ?
Si1 C12 C13 C18 -113.87(18) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 C15 177.6(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C13 1.4(3) . . . . ?
C16 C17 C18 C19 -174.3(2) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
C12 C13 C18 C17 -179.0(2) . . . . ?
C14 C13 C18 C19 175.5(2) . . . . ?
C12 C13 C18 C19 -2.4(2) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C13 C18 C19 C20 -177.1(2) . . . . ?
C17 C18 C19 C24 175.8(2) . . . . ?
C13 C18 C19 C24 -0.3(2) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
C18 C19 C20 C21 177.0(2) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C19 -1.4(3) . . . . ?
C22 C23 C24 C12 179.5(2) . . . . ?
C20 C19 C24 C23 0.8(3) . . . . ?
C18 C19 C24 C23 -176.4(2) . . . . ?
C20 C19 C24 C12 -179.9(2) . . . . ?
C18 C19 C24 C12 2.9(2) . . . . ?
C13 C12 C24 C23 175.1(2) . . . . ?
Si1 C12 C24 C23 -65.1(3) . . . . ?
C13 C12 C24 C19 -4.1(2) . . . . ?
Si1 C12 C24 C19 115.67(18) . . . . ?
C7 B1 C27 C28 -61.3(3) . . . . ?
C29 B1 C27 C28 168.9(2) . . . . ?
N1 B1 C27 C28 43.7(3) . . . . ?
C7 B1 C29 C30 56.0(3) . . . . ?
C27 B1 C29 C30 -173.5(2) . . . . ?
N1 B1 C29 C30 -50.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.055
