#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/09/4120921.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4120921
loop_
_publ_author_name
'KaKing Yan'
'Juan J. Duchimaza Heredia'
'Arkady Ellern'
'Mark S. Gordon'
'Aaron D. Sadow'
_publ_contact_author_address
;Department of Chemistry
1605 Gilman Hall
Iowa State University
Ames IA 50011    
;
_publ_contact_author_email       sadow@iastate.edu
_publ_contact_author_fax         +515-294-0105
_publ_contact_author_name        'Aaron D. Sadow'
_publ_contact_author_phone       +515-294-8069
_publ_section_title
;
 Lewis Base Mediated β-Elimination and Lewis Acid Mediated Insertion
 Reactions of Disilazido Zirconium Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15225
_journal_page_last               15237
_journal_paper_doi               10.1021/ja407950e
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C36 H26.5 B Br0.5 F18 N O3 S Si2 Zr'
_chemical_formula_weight         1093.31
_chemical_name_common            Sad183
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.3-0'
_cell_angle_alpha                103.640(4)
_cell_angle_beta                 108.155(4)
_cell_angle_gamma                99.126(4)
_cell_formula_units_Z            2
_cell_length_a                   11.677(3)
_cell_length_b                   12.731(3)
_cell_length_c                   15.822(4)
_cell_measurement_temperature    173.(2)
_cell_volume                     2102.2(9)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21808
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
BRUKER SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+1.0030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                7483
_reflns_number_total             10431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja407950e_si_003.cif
_cod_data_source_block           12-Cp2ZrNSiOTfSiH
_cod_original_formula_sum        'C36 H26.50 B Br0.50 F18 N O3 S Si2 Zr'
_cod_database_code               4120921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zr Zr1 1.06051(2) 0.05439(2) 0.283626(18) 0.02511(8) Uani d . 1
Br Br1 0.91479(12) 0.63572(9) 0.13373(9) 0.0907(3) Uani d P 0.5
S S1 0.85093(7) -0.07604(6) 0.05242(5) 0.03025(16) Uani d . 1
Si Si1 0.85373(7) 0.16395(7) 0.12709(6) 0.02808(18) Uani d . 1
Si Si2 1.07883(8) 0.28854(7) 0.30310(6) 0.0352(2) Uani d . 1
H H1G 1.157(3) 0.230(3) 0.365(2) 0.042 Uiso d . 1
B B1 0.5591(3) 0.3289(3) 0.6985(3) 0.0369(8) Uani d . 1
H H1J 0.646(3) 0.375(3) 0.760(2) 0.044 Uiso d . 1
C C1 0.7068(3) 0.1489(3) 0.1476(3) 0.0470(9) Uani d . 1
H H1A 0.6961 0.0874 0.1741 0.071 Uiso calc R 1
H H1B 0.6374 0.1329 0.0884 0.071 Uiso calc R 1
H H1C 0.7083 0.2184 0.1913 0.071 Uiso calc R 1
C C2 1.1820(4) 0.3776(3) 0.2666(3) 0.0570(10) Uani d . 1
H H2A 1.2099 0.3306 0.2223 0.086 Uiso calc R 1
H H2B 1.2545 0.4242 0.3214 0.086 Uiso calc R 1
H H2C 1.1367 0.4256 0.2366 0.086 Uiso calc R 1
C C3 0.8754(3) 0.2613(3) 0.0612(2) 0.0427(8) Uani d . 1
H H3A 0.8843 0.3374 0.0988 0.064 Uiso calc R 1
H H3B 0.8029 0.2408 0.0031 0.064 Uiso calc R 1
H H3C 0.9504 0.2577 0.0464 0.064 Uiso calc R 1
C C4 0.6928(3) -0.1638(3) 0.0131(3) 0.0494(9) Uani d . 1
C C5 0.8976(4) -0.0511(4) 0.3279(3) 0.0663(14) Uani d . 1
H H5 0.8206 -0.1091 0.2831 0.08 Uiso calc R 1
C C6 0.9045(4) 0.0611(4) 0.3645(3) 0.0597(11) Uani d . 1
H H6 0.8337 0.0975 0.3509 0.072 Uiso calc R 1
C C7 1.0224(3) 0.1100(3) 0.4335(2) 0.0474(9) Uani d . 1
H H7 1.0498 0.1874 0.4779 0.057 Uiso calc R 1
C C8 1.0887(3) 0.0296(3) 0.4389(2) 0.0410(8) Uani d . 1
H H8 1.1705 0.039 0.4888 0.049 Uiso calc R 1
C C9 1.0123(4) -0.0724(3) 0.3733(2) 0.0525(10) Uani d . 1
H H9 1.0299 -0.1475 0.3686 0.063 Uiso calc R 1
C C10 1.1748(3) -0.0079(3) 0.1774(2) 0.0408(8) Uani d . 1
H H10 1.1402 -0.0288 0.1077 0.049 Uiso calc R 1
C C11 1.2462(3) 0.0963(3) 0.2374(3) 0.0427(8) Uani d . 1
H H11 1.2721 0.163 0.2183 0.051 Uiso calc R 1
C C12 1.2909(3) 0.0872(3) 0.3283(2) 0.0406(8) Uani d . 1
H H12 1.3545 0.1462 0.3843 0.049 Uiso calc R 1
C C13 1.2510(3) -0.0239(3) 0.3227(2) 0.0398(8) Uani d . 1
H H13 1.279 -0.0573 0.3744 0.048 Uiso calc R 1
C C14 1.1756(3) -0.0830(3) 0.2303(2) 0.0417(8) Uani d . 1
H H14 1.142 -0.1659 0.2044 0.05 Uiso calc R 1
C C15 0.2723(3) 0.4971(3) 0.7576(3) 0.0554(10) Uani d . 1
C C16 0.2353(3) 0.3954(3) 0.6906(3) 0.0535(10) Uani d . 1
C C17 0.3252(3) 0.3457(3) 0.6726(2) 0.0448(8) Uani d . 1
C C18 0.4520(3) 0.3912(3) 0.7154(2) 0.0370(7) Uani d . 1
C C20 0.5248(3) 0.2005(3) 0.7021(2) 0.0357(7) Uani d . 1
C C21 0.5573(3) 0.1773(3) 0.7863(2) 0.0399(7) Uani d . 1
C C22 0.5340(3) 0.0717(3) 0.7952(2) 0.0438(8) Uani d . 1
C C23 0.4726(3) -0.0180(3) 0.7167(3) 0.0455(9) Uani d . 1
C C24 0.6687(3) 0.3506(3) 0.4542(3) 0.0475(9) Uani d . 1
C C25 0.5541(3) 0.3644(3) 0.4521(2) 0.0449(8) Uani d . 1
C C26 0.5178(3) 0.3564(3) 0.5257(2) 0.0418(8) Uani d . 1
C C27 0.5904(3) 0.3342(2) 0.6046(2) 0.0374(7) Uani d . 1
C C28 0.7030(3) 0.3185(3) 0.6006(2) 0.0389(7) Uani d . 1
C C29 0.7439(3) 0.3266(3) 0.5295(3) 0.0452(8) Uani d . 1
C C30 0.4352(3) 0.0000(3) 0.6306(3) 0.0432(8) Uani d . 1
C C31 0.4629(3) 0.1067(3) 0.6259(2) 0.0365(7) Uani d . 1
C C32 0.3968(3) 0.5469(3) 0.8027(3) 0.0537(10) Uani d . 1
C C33 0.4825(3) 0.4947(3) 0.7811(2) 0.0429(8) Uani d . 1
C C51 1.0206(4) 0.3743(3) 0.3844(3) 0.0612(11) Uani d . 1
H H51A 0.9881 0.4307 0.3582 0.092 Uiso calc R 1
H H51B 1.0888 0.4114 0.4446 0.092 Uiso calc R 1
H H51C 0.9539 0.3262 0.3934 0.092 Uiso calc R 1
C C52 0.8791(7) 0.5044(7) -0.0300(6) 0.134(4) Uani d . 1
H H52 0.7945 0.5078 -0.0499 0.161 Uiso calc R 1
C C53 0.9585(6) 0.5648(5) 0.0617(4) 0.109(2) Uani d . 1
C C54 1.0812(8) 0.5578(6) 0.0902(5) 0.135(4) Uani d . 1
H H54 1.1368 0.597 0.1522 0.162 Uiso calc R 1
F F1 0.4323(2) 0.6466(2) 0.8689(2) 0.0955(10) Uani d . 1
F F2 0.6978(2) -0.26462(18) 0.01542(19) 0.0754(7) Uani d . 1
F F3 0.6323(2) -0.1649(2) -0.07195(19) 0.0934(10) Uani d . 1
F F4 0.6365(2) -0.1251(2) 0.0680(2) 0.0886(9) Uani d . 1
F F5 0.1871(2) 0.5493(2) 0.7760(2) 0.0842(9) Uani d . 1
F F6 0.4504(2) -0.12269(18) 0.72212(18) 0.0658(7) Uani d . 1
F F7 0.7059(2) 0.3570(2) 0.38283(17) 0.0680(6) Uani d . 1
F F8 0.8548(2) 0.3080(2) 0.53081(17) 0.0669(6) Uani d . 1
F F9 0.78194(18) 0.29172(17) 0.67126(14) 0.0521(5) Uani d . 1
F F10 0.6173(2) 0.26168(18) 0.86714(13) 0.0579(6) Uani d . 1
F F11 0.5724(2) 0.0549(2) 0.87923(16) 0.0627(6) Uani d . 1
F F12 0.3729(2) -0.08682(16) 0.55237(16) 0.0617(6) Uani d . 1
F F13 0.42396(18) 0.11617(15) 0.53831(13) 0.0473(5) Uani d . 1
F F14 0.60287(19) 0.55054(16) 0.82831(17) 0.0647(7) Uani d . 1
F F15 0.1132(2) 0.3458(2) 0.6439(2) 0.0823(9) Uani d . 1
F F16 0.28120(18) 0.24440(17) 0.60546(17) 0.0677(7) Uani d . 1
F F17 0.40225(19) 0.37128(19) 0.51701(15) 0.0585(6) Uani d . 1
F F18 0.4776(2) 0.3839(2) 0.37761(15) 0.0652(6) Uani d . 1
N N1 0.9787(2) 0.17179(19) 0.21950(16) 0.0276(5) Uani d . 1
O O1 0.82933(18) 0.03354(16) 0.04236(13) 0.0312(4) Uani d . 1
O O10 0.90602(19) -0.06834(16) 0.14966(14) 0.0328(5) Uani d . 1
O O11 0.9050(2) -0.12528(19) -0.01019(15) 0.0448(6) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
N1 Zr1 O10 . 79.69(8)
N1 Zr1 C8 . 130.60(11)
O10 Zr1 C8 . 121.22(9)
N1 Zr1 C9 . 138.49(12)
O10 Zr1 C9 . 89.30(10)
C8 Zr1 C9 . 32.85(11)
N1 Zr1 C12 . 115.36(10)
O10 Zr1 C12 . 128.26(10)
C8 Zr1 C12 . 87.38(11)
C9 Zr1 C12 . 102.92(13)
N1 Zr1 C7 . 98.53(11)
O10 Zr1 C7 . 120.82(10)
C8 Zr1 C7 . 32.15(12)
C9 Zr1 C7 . 53.76(13)
C12 Zr1 C7 . 106.12(12)
N1 Zr1 C11 . 91.17(10)
O10 Zr1 C11 . 104.80(10)
C8 Zr1 C11 . 120.06(11)
C9 Zr1 C11 . 130.31(13)
C12 Zr1 C11 . 32.67(11)
C7 Zr1 C11 . 134.33(12)
N1 Zr1 C14 . 130.69(10)
O10 Zr1 C14 . 78.52(10)
C8 Zr1 C14 . 98.42(12)
C9 Zr1 C14 . 84.71(13)
C12 Zr1 C14 . 53.56(11)
C7 Zr1 C14 . 130.57(12)
C11 Zr1 C14 . 53.48(11)
N1 Zr1 C10 . 99.10(10)
O10 Zr1 C10 . 75.90(9)
C8 Zr1 C10 . 128.08(11)
C9 Zr1 C10 . 116.92(13)
C12 Zr1 C10 . 53.57(11)
C7 Zr1 C10 . 157.71(11)
C11 Zr1 C10 . 31.94(11)
C14 Zr1 C10 . 32.54(11)
N1 Zr1 C5 . 107.07(14)
O10 Zr1 C5 . 70.88(10)
C8 Zr1 C5 . 53.64(11)
C9 Zr1 C5 . 32.65(14)
C12 Zr1 C5 . 135.51(14)
C7 Zr1 C5 . 52.99(13)
C11 Zr1 C5 . 159.71(15)
C14 Zr1 C5 . 106.57(16)
C10 Zr1 C5 . 132.50(15)
N1 Zr1 C6 . 85.95(12)
O10 Zr1 C6 . 89.58(12)
C8 Zr1 C6 . 53.51(12)
C9 Zr1 C6 . 53.80(15)
C12 Zr1 C6 . 137.85(12)
C7 Zr1 C6 . 32.13(12)
C11 Zr1 C6 . 164.61(14)
C14 Zr1 C6 . 137.14(14)
C10 Zr1 C6 . 163.38(14)
C5 Zr1 C6 . 31.86(15)
N1 Zr1 C13 . 144.21(10)
O10 Zr1 C13 . 109.40(10)
C8 Zr1 C13 . 75.44(11)
C9 Zr1 C13 . 77.17(13)
C12 Zr1 C13 . 32.00(11)
C7 Zr1 C13 . 105.05(11)
C11 Zr1 C13 . 53.15(11)
C14 Zr1 C13 . 32.02(11)
C10 Zr1 C13 . 53.13(10)
C5 Zr1 C13 . 108.59(15)
C6 Zr1 C13 . 127.44(12)
N1 Zr1 H1G . 67.5(8)
O10 Zr1 H1G . 147.1(8)
C8 Zr1 H1G . 83.8(8)
C9 Zr1 H1G . 116.4(8)
C12 Zr1 H1G . 68.5(8)
C7 Zr1 H1G . 68.1(8)
C11 Zr1 H1G . 75.0(8)
C14 Zr1 H1G . 121.6(8)
C10 Zr1 H1G . 106.6(8)
C5 Zr1 H1G . 119.8(8)
C6 Zr1 H1G . 89.9(8)
C13 Zr1 H1G . 96.8(8)
O11 S1 O10 . 118.70(14)
O11 S1 O1 . 111.86(13)
O10 S1 O1 . 110.62(12)
O11 S1 C4 . 106.22(16)
O10 S1 C4 . 104.97(16)
O1 S1 C4 . 102.87(15)
N1 Si1 O1 . 105.61(11)
N1 Si1 C1 . 114.61(15)
O1 Si1 C1 . 102.52(14)
N1 Si1 C3 . 116.29(14)
O1 Si1 C3 . 100.77(13)
C1 Si1 C3 . 114.42(17)
N1 Si2 C2 . 116.61(16)
N1 Si2 C51 . 118.64(16)
C2 Si2 C51 . 110.8(2)
N1 Si2 Zr1 . 48.57(8)
C2 Si2 Zr1 . 125.68(14)
C51 Si2 Zr1 . 121.39(15)
N1 Si2 H1G . 97.3(12)
C2 Si2 H1G . 108.8(12)
C51 Si2 H1G . 102.1(12)
Zr1 Si2 H1G . 48.7(12)
C20 B1 C18 . 109.7(3)
C20 B1 C27 . 111.9(3)
C18 B1 C27 . 115.6(3)
C20 B1 H1J . 107.5(17)
C18 B1 H1J . 105.0(17)
C27 B1 H1J . 106.6(17)
Si1 C1 H1A . 109.5
Si1 C1 H1B . 109.5
H1A C1 H1B . 109.5
Si1 C1 H1C . 109.5
H1A C1 H1C . 109.5
H1B C1 H1C . 109.5
Si2 C2 H2A . 109.5
Si2 C2 H2B . 109.5
H2A C2 H2B . 109.5
Si2 C2 H2C . 109.5
H2A C2 H2C . 109.5
H2B C2 H2C . 109.5
Si1 C3 H3A . 109.5
Si1 C3 H3B . 109.5
H3A C3 H3B . 109.5
Si1 C3 H3C . 109.5
H3A C3 H3C . 109.5
H3B C3 H3C . 109.5
F4 C4 F2 . 108.2(3)
F4 C4 F3 . 110.1(3)
F2 C4 F3 . 110.3(3)
F4 C4 S1 . 110.3(2)
F2 C4 S1 . 109.4(3)
F3 C4 S1 . 108.5(3)
C6 C5 C9 . 108.7(3)
C6 C5 Zr1 . 74.4(2)
C9 C5 Zr1 . 72.47(19)
C6 C5 H5 . 125.4
C9 C5 H5 . 125.4
Zr1 C5 H5 . 125.4
C5 C6 C7 . 107.5(4)
C5 C6 Zr1 . 73.8(2)
C7 C6 Zr1 . 72.90(19)
C5 C6 H6 . 125.9
C7 C6 H6 . 125.9
Zr1 C6 H6 . 125.9
C8 C7 C6 . 108.8(4)
C8 C7 Zr1 . 72.76(18)
C6 C7 Zr1 . 75.0(2)
C8 C7 H7 . 125.3
C6 C7 H7 . 125.3
Zr1 C7 H7 . 125.3
C7 C8 C9 . 108.5(3)
C7 C8 Zr1 . 75.10(18)
C9 C8 Zr1 . 74.23(18)
C7 C8 H8 . 125.3
C9 C8 H8 . 125.3
Zr1 C8 H8 . 125.3
C8 C9 C5 . 106.5(4)
C8 C9 Zr1 . 72.92(18)
C5 C9 Zr1 . 74.9(2)
C8 C9 H9 . 126.3
C5 C9 H9 . 126.3
Zr1 C9 H9 . 126.3
C11 C10 C14 . 108.2(3)
C11 C10 Zr1 . 73.92(18)
C14 C10 Zr1 . 73.65(18)
C11 C10 H10 . 125.6
C14 C10 H10 . 125.6
Zr1 C10 H10 . 125.6
C10 C11 C12 . 107.9(3)
C10 C11 Zr1 . 74.15(18)
C12 C11 Zr1 . 72.92(18)
C10 C11 H11 . 125.7
C12 C11 H11 . 125.7
Zr1 C11 H11 . 125.7
C13 C12 C11 . 107.9(3)
C13 C12 Zr1 . 75.81(19)
C11 C12 Zr1 . 74.41(18)
C13 C12 H12 . 125.5
C11 C12 H12 . 125.5
Zr1 C12 H12 . 125.5
C12 C13 C14 . 108.4(3)
C12 C13 Zr1 . 72.20(18)
C14 C13 Zr1 . 72.99(18)
C12 C13 H13 . 125.6
C14 C13 H13 . 125.6
Zr1 C13 H13 . 125.6
C13 C14 C10 . 107.5(3)
C13 C14 Zr1 . 74.99(18)
C10 C14 Zr1 . 73.81(18)
C13 C14 H14 . 125.8
C10 C14 H14 . 125.8
Zr1 C14 H14 . 125.8
F5 C15 C32 . 120.5(3)
F5 C15 C16 . 120.3(3)
C32 C15 C16 . 119.1(3)
F15 C16 C15 . 120.2(3)
F15 C16 C17 . 121.2(3)
C15 C16 C17 . 118.6(3)
F16 C17 C16 . 115.2(3)
F16 C17 C18 . 119.6(3)
C16 C17 C18 . 125.2(3)
C17 C18 C33 . 112.9(3)
C17 C18 B1 . 125.2(3)
C33 C18 B1 . 121.7(3)
C31 C20 C21 . 113.3(3)
C31 C20 B1 . 125.8(3)
C21 C20 B1 . 120.9(3)
F10 C21 C22 . 115.8(3)
F10 C21 C20 . 119.7(3)
C22 C21 C20 . 124.5(3)
F11 C22 C23 . 119.5(3)
F11 C22 C21 . 121.3(3)
C23 C22 C21 . 119.3(3)
F6 C23 C22 . 121.2(3)
F6 C23 C30 . 119.8(3)
C22 C23 C30 . 119.0(3)
F7 C24 C25 . 120.9(3)
F7 C24 C29 . 120.4(3)
C25 C24 C29 . 118.7(4)
F18 C25 C24 . 119.5(3)
F18 C25 C26 . 120.7(3)
C24 C25 C26 . 119.7(3)
F17 C26 C25 . 115.3(3)
F17 C26 C27 . 120.3(3)
C25 C26 C27 . 124.4(3)
C28 C27 C26 . 112.6(3)
C28 C27 B1 . 119.0(3)
C26 C27 B1 . 128.4(3)
F9 C28 C29 . 115.5(3)
F9 C28 C27 . 119.3(3)
C29 C28 C27 . 125.3(3)
F8 C29 C28 . 121.1(3)
F8 C29 C24 . 119.5(3)
C28 C29 C24 . 119.3(3)
F12 C30 C31 . 120.7(3)
F12 C30 C23 . 120.2(3)
C31 C30 C23 . 119.2(3)
F13 C31 C30 . 115.0(3)
F13 C31 C20 . 120.2(3)
C30 C31 C20 . 124.7(3)
F1 C32 C15 . 118.6(3)
F1 C32 C33 . 121.4(3)
C15 C32 C33 . 120.0(3)
F14 C33 C32 . 115.9(3)
F14 C33 C18 . 120.0(3)
C32 C33 C18 . 124.1(3)
Si2 C51 H51A . 109.5
Si2 C51 H51B . 109.5
H51A C51 H51B . 109.5
Si2 C51 H51C . 109.5
H51A C51 H51C . 109.5
H51B C51 H51C . 109.5
C54 C52 C53 2_765 122.0(8)
C54 C52 H52 2_765 119.0
C53 C52 H52 . 119.0
C54 C53 C52 . 118.4(8)
C54 C53 Br1 . 118.3(6)
C52 C53 Br1 . 123.2(7)
C52 C54 C53 2_765 119.6(7)
C52 C54 H54 2_765 120.2
C53 C54 H54 . 120.2
Si1 N1 Si2 . 127.72(15)
Si1 N1 Zr1 . 136.41(13)
Si2 N1 Zr1 . 95.64(11)
S1 O1 Si1 . 131.71(13)
S1 O10 Zr1 . 138.03(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zr1 N1 . 2.177(2)
Zr1 O10 . 2.313(2)
Zr1 C8 . 2.478(3)
Zr1 C9 . 2.495(3)
Zr1 C12 . 2.497(3)
Zr1 C7 . 2.507(3)
Zr1 C11 . 2.516(3)
Zr1 C14 . 2.517(3)
Zr1 C10 . 2.519(3)
Zr1 C5 . 2.526(3)
Zr1 C6 . 2.534(3)
Zr1 C13 . 2.542(3)
Zr1 H1G . 2.20(3)
Br1 C53 . 1.549(8)
S1 O11 . 1.413(2)
S1 O10 . 1.443(2)
S1 O1 . 1.492(2)
S1 C4 . 1.829(4)
Si1 N1 . 1.683(2)
Si1 O1 . 1.788(2)
Si1 C1 . 1.833(3)
Si1 C3 . 1.834(3)
Si2 N1 . 1.698(2)
Si2 C2 . 1.839(4)
Si2 C51 . 1.851(4)
Si2 H1G . 1.54(3)
B1 C20 . 1.639(5)
B1 C18 . 1.639(5)
B1 C27 . 1.651(5)
B1 H1J . 1.11(3)
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
C2 H2A . 0.98
C2 H2B . 0.98
C2 H2C . 0.98
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 F4 . 1.297(4)
C4 F2 . 1.303(4)
C4 F3 . 1.306(4)
C5 C6 . 1.388(6)
C5 C9 . 1.412(6)
C5 H5 . 1.0
C6 C7 . 1.395(5)
C6 H6 . 1.0
C7 C8 . 1.381(5)
C7 H7 . 1.0
C8 C9 . 1.406(5)
C8 H8 . 1.0
C9 H9 . 1.0
C10 C11 . 1.385(5)
C10 C14 . 1.411(5)
C10 H10 . 1.0
C11 C12 . 1.410(5)
C11 H11 . 1.0
C12 C13 . 1.389(5)
C12 H12 . 1.0
C13 C14 . 1.395(5)
C13 H13 . 1.0
C14 H14 . 1.0
C15 F5 . 1.348(4)
C15 C32 . 1.368(5)
C15 C16 . 1.370(5)
C16 F15 . 1.347(4)
C16 C17 . 1.378(5)
C17 F16 . 1.363(4)
C17 C18 . 1.380(4)
C18 C33 . 1.386(4)
C20 C31 . 1.380(4)
C20 C21 . 1.384(4)
C21 F10 . 1.354(4)
C21 C22 . 1.378(5)
C22 F11 . 1.344(4)
C22 C23 . 1.370(5)
C23 F6 . 1.345(4)
C23 C30 . 1.380(5)
C24 F7 . 1.346(4)
C24 C25 . 1.368(5)
C24 C29 . 1.374(5)
C25 F18 . 1.343(4)
C25 C26 . 1.376(5)
C26 F17 . 1.362(4)
C26 C27 . 1.392(5)
C27 C28 . 1.379(5)
C28 F9 . 1.362(4)
C28 C29 . 1.370(5)
C29 F8 . 1.348(4)
C30 F12 . 1.350(4)
C30 C31 . 1.372(5)
C31 F13 . 1.358(4)
C32 F1 . 1.348(4)
C32 C33 . 1.369(5)
C33 F14 . 1.348(4)
C51 H51A . 0.98
C51 H51B . 0.98
C51 H51C . 0.98
C52 C54 2_765 1.336(12)
C52 C53 . 1.401(8)
C52 H52 . 0.95
C53 C54 . 1.386(10)
C54 C52 2_765 1.336(12)
C54 H54 . 0.95
