Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Jia, Li'

_publ_contact_author_name     	'Prof Li Jia'  
_publ_contact_author_address 
;
Chemistry
Lehigh University
6 E. Packer Avenue
Bethlehem
PA
18015
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'LIJ4@LEHIGH.EDU'

_publ_section_title		
;
Synthesis, structures, and alkene hydrosilation activities fo
neutral tripodal amidozirconium alkyls
;

data_1b

_database_code_CSD	183853



_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             1b 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C32 H38 F3 N3 Si3 Zr' 
_chemical_formula_sum 
'C32 H38 F3 N3 Si3 Zr' 
_chemical_formula_weight          697.14 

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' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Si'  'Si'   0.0817   0.0704 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Zr'  'Zr'  -2.9673   0.5597 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 

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

_cell_length_a                    11.6166(6) 
_cell_length_b                    14.3844(8) 
_cell_length_c                    20.310(1) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3393.7(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     3883 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             coloress 
_exptl_crystal_size_max           0.29 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.26 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.364 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1440 
_exptl_absorpt_coefficient_mu     0.472 
_exptl_absorpt_correction_type    multiscans 
_exptl_absorpt_correction_T_min   0.890234 
_exptl_absorpt_correction_T_max   1.000000 
_exptl_absorpt_process_details    'SADABS, R. Blessing, 1995' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART Platform CCD' 
_diffrn_measurement_method        'area detector, omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             25607 
_diffrn_reflns_av_R_equivalents   0.0223 
_diffrn_reflns_av_sigmaI/netI     0.0155 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.73 
_diffrn_reflns_theta_max          25.06 
_reflns_number_total              5994 
_reflns_number_gt                 5717 
_reflns_threshold_expression      >2sigma(I) 

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

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0271P)^2^+1.1603P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.02(2) 
_refine_ls_number_reflns          5994 
_refine_ls_number_parameters      385 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0231 
_refine_ls_R_factor_gt            0.0210 
_refine_ls_wR_factor_ref          0.0519 
_refine_ls_wR_factor_gt           0.0508 
_refine_ls_goodness_of_fit_ref    0.995 
_refine_ls_restrained_S_all       0.995 
_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 0.144436(16) 0.549736(13) 0.048290(9) 0.03124(6) Uani 1 1 d . . . 
C1 C -0.02491(17) 0.44876(15) 0.13711(10) 0.0319(4) Uani 1 1 d . . . 
H1A H -0.0802 0.4147 0.1661 0.038 Uiso 1 1 calc R . . 
Si1 Si -0.08795(4) 0.43531(4) 0.05136(3) 0.03345(12) Uani 1 1 d . . . 
C2 C -0.1414(2) 0.31428(16) 0.03721(12) 0.0467(5) Uani 1 1 d . . . 
H2A H -0.0757 0.2717 0.0343 0.070 Uiso 1 1 calc R . . 
H2B H -0.1853 0.3121 -0.0040 0.070 Uiso 1 1 calc R . . 
H2C H -0.1911 0.2956 0.0739 0.070 Uiso 1 1 calc R . . 
C3 C -0.2102(2) 0.51506(18) 0.03272(12) 0.0457(6) Uani 1 1 d . . . 
H3A H -0.2415 0.5004 -0.0109 0.068 Uiso 1 1 calc R . . 
H3B H -0.1830 0.5795 0.0333 0.068 Uiso 1 1 calc R . . 
H3C H -0.2706 0.5071 0.0660 0.068 Uiso 1 1 calc R . . 
N1 N 0.03011(14) 0.46119(13) 0.00083(8) 0.0345(4) Uani 1 1 d . . . 
C4 C 0.04379(18) 0.41986(14) -0.06204(10) 0.0331(5) Uani 1 1 d . . . 
C5 C 0.1504(2) 0.38328(15) -0.08085(11) 0.0383(5) Uani 1 1 d . . . 
H5A H 0.2131 0.3853 -0.0509 0.046 Uiso 1 1 calc R . . 
C6 C 0.1660(2) 0.34388(17) -0.14304(11) 0.0427(6) Uani 1 1 d . . . 
H6A H 0.2394 0.3214 -0.1562 0.051 Uiso 1 1 calc R . . 
F1 F 0.08913(15) 0.29673(12) -0.24452(7) 0.0650(4) Uani 1 1 d . . . 
C7 C 0.0747(2) 0.33824(18) -0.18436(11) 0.0470(6) Uani 1 1 d . . . 
C8 C -0.0328(2) 0.37122(18) -0.16767(12) 0.0474(6) Uani 1 1 d . . . 
H8A H -0.0958 0.3652 -0.1972 0.057 Uiso 1 1 calc R . . 
C9 C -0.04693(19) 0.41338(17) -0.10687(11) 0.0408(5) Uani 1 1 d . . . 
H9A H -0.1199 0.4384 -0.0955 0.049 Uiso 1 1 calc R . . 
Si2 Si -0.02547(5) 0.57174(4) 0.17069(3) 0.03266(13) Uani 1 1 d . . . 
C10 C -0.17547(19) 0.61572(17) 0.18358(13) 0.0451(6) Uani 1 1 d . . . 
H10A H -0.1731 0.6731 0.2096 0.068 Uiso 1 1 calc R . . 
H10B H -0.2206 0.5687 0.2071 0.068 Uiso 1 1 calc R . . 
H10C H -0.2112 0.6283 0.1408 0.068 Uiso 1 1 calc R . . 
C11 C 0.0484(2) 0.58566(17) 0.25219(11) 0.0436(5) Uani 1 1 d . . . 
H11A H 0.0414 0.6503 0.2669 0.065 Uiso 1 1 calc R . . 
H11B H 0.1299 0.5695 0.2476 0.065 Uiso 1 1 calc R . . 
H11C H 0.0123 0.5445 0.2846 0.065 Uiso 1 1 calc R . . 
N2 N 0.05323(15) 0.63419(12) 0.11207(9) 0.0328(4) Uani 1 1 d . . . 
C12 C 0.08801(18) 0.72711(14) 0.12645(10) 0.0310(4) Uani 1 1 d . . . 
C13 C 0.02031(18) 0.80229(15) 0.10857(10) 0.0343(5) Uani 1 1 d . . . 
H13A H -0.0528 0.7917 0.0890 0.041 Uiso 1 1 calc R . . 
C14 C 0.0578(2) 0.89284(16) 0.11884(11) 0.0400(5) Uani 1 1 d . . . 
H14A H 0.0115 0.9441 0.1059 0.048 Uiso 1 1 calc R . . 
F2 F 0.19950(14) 0.99621(10) 0.15789(8) 0.0604(4) Uani 1 1 d . . . 
C15 C 0.1630(2) 0.90690(15) 0.14808(12) 0.0416(5) Uani 1 1 d . . . 
C16 C 0.2322(2) 0.83460(18) 0.16757(13) 0.0479(6) Uani 1 1 d . . . 
H16A H 0.3042 0.8460 0.1882 0.057 Uiso 1 1 calc R . . 
C17 C 0.1943(2) 0.74428(17) 0.15636(12) 0.0420(5) Uani 1 1 d . . . 
H17A H 0.2414 0.6934 0.1692 0.050 Uiso 1 1 calc R . . 
Si3 Si 0.11633(5) 0.38440(4) 0.14861(3) 0.03542(14) Uani 1 1 d . . . 
C18 C 0.1468(2) 0.35975(17) 0.23711(12) 0.0501(6) Uani 1 1 d . . . 
H18A H 0.1579 0.4185 0.2608 0.075 Uiso 1 1 calc R . . 
H18B H 0.2167 0.3219 0.2406 0.075 Uiso 1 1 calc R . . 
H18C H 0.0818 0.3259 0.2564 0.075 Uiso 1 1 calc R . . 
C19 C 0.1227(2) 0.26813(15) 0.10685(13) 0.0493(6) Uani 1 1 d . . . 
H19A H 0.1972 0.2388 0.1159 0.074 Uiso 1 1 calc R . . 
H19B H 0.1136 0.2764 0.0592 0.074 Uiso 1 1 calc R . . 
H19C H 0.0607 0.2284 0.1236 0.074 Uiso 1 1 calc R . . 
N3 N 0.21926(14) 0.45751(13) 0.11336(8) 0.0342(4) Uani 1 1 d . . . 
C20 C 0.33876(17) 0.44191(15) 0.12605(10) 0.0336(4) Uani 1 1 d . . . 
C21 C 0.3927(2) 0.48019(17) 0.18038(12) 0.0462(6) Uani 1 1 d . . . 
H21A H 0.3499 0.5190 0.2093 0.055 Uiso 1 1 calc R . . 
C22 C 0.5081(2) 0.46304(19) 0.19355(12) 0.0483(6) Uani 1 1 d . . . 
H22A H 0.5443 0.4898 0.2310 0.058 Uiso 1 1 calc R . . 
F3 F 0.68177(11) 0.38925(11) 0.16550(8) 0.0544(4) Uani 1 1 d . . . 
C23 C 0.56851(18) 0.40708(16) 0.15174(12) 0.0404(5) Uani 1 1 d . . . 
C24 C 0.5195(2) 0.36792(19) 0.09755(13) 0.0491(6) Uani 1 1 d . . . 
H24A H 0.5632 0.3294 0.0690 0.059 Uiso 1 1 calc R . . 
C25 C 0.4038(2) 0.38574(17) 0.08496(12) 0.0445(6) Uani 1 1 d . . . 
H25A H 0.3685 0.3587 0.0473 0.053 Uiso 1 1 calc R . . 
C26 C 0.2992(2) 0.60283(19) -0.00634(13) 0.0523(6) Uani 1 1 d . . . 
H26A H 0.3518 0.6408 0.0209 0.063 Uiso 1 1 calc R . . 
H26B H 0.3418 0.5541 -0.0307 0.063 Uiso 1 1 calc R . . 
C27 C 0.22060(18) 0.65792(16) -0.04776(12) 0.0422(5) Uani 1 1 d . . . 
C28 C 0.1787(2) 0.74340(18) -0.02566(12) 0.0467(6) Uani 1 1 d . . . 
H28A H 0.2087 0.7691 0.0139 0.056 Uiso 1 1 calc R . . 
C29 C 0.0943(2) 0.7920(2) -0.05982(13) 0.0542(6) Uani 1 1 d . . . 
H29A H 0.0681 0.8501 -0.0435 0.065 Uiso 1 1 calc R . . 
C30 C 0.0487(2) 0.7569(2) -0.11680(14) 0.0606(8) Uani 1 1 d . . . 
H30A H -0.0091 0.7902 -0.1400 0.073 Uiso 1 1 calc R . . 
C31 C 0.0877(3) 0.6722(2) -0.14024(14) 0.0657(8) Uani 1 1 d . . . 
H31A H 0.0563 0.6476 -0.1797 0.079 Uiso 1 1 calc R . . 
C32 C 0.1724(3) 0.6228(2) -0.10671(14) 0.0598(7) Uani 1 1 d . . . 
H32A H 0.1981 0.5648 -0.1236 0.072 Uiso 1 1 calc R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Zr1 0.02686(9) 0.03407(10) 0.03279(10) 0.00254(9) 0.00400(8) -0.00135(8) 
C1 0.0284(9) 0.0328(10) 0.0344(10) -0.0005(10) 0.0064(8) -0.0011(9) 
Si1 0.0283(3) 0.0383(3) 0.0337(3) -0.0037(3) 0.0043(2) -0.0032(2) 
C2 0.0448(12) 0.0482(13) 0.0470(13) -0.0090(10) 0.0061(12) -0.0121(11) 
C3 0.0345(12) 0.0595(15) 0.0430(14) -0.0017(11) 0.0015(10) 0.0043(10) 
N1 0.0309(9) 0.0414(10) 0.0311(9) -0.0014(8) 0.0030(7) -0.0011(8) 
C4 0.0334(10) 0.0346(11) 0.0313(11) 0.0031(8) 0.0058(9) -0.0003(8) 
C5 0.0322(11) 0.0437(12) 0.0390(11) 0.0029(9) 0.0026(10) 0.0032(10) 
C6 0.0453(14) 0.0471(13) 0.0358(12) 0.0032(10) 0.0097(10) 0.0065(11) 
F1 0.0836(11) 0.0812(11) 0.0302(7) -0.0097(7) 0.0078(7) 0.0125(9) 
C7 0.0621(16) 0.0508(14) 0.0280(12) 0.0011(11) 0.0073(11) 0.0069(12) 
C8 0.0466(14) 0.0602(15) 0.0354(13) 0.0021(11) -0.0043(11) 0.0040(12) 
C9 0.0337(11) 0.0554(14) 0.0333(12) 0.0027(10) 0.0019(9) 0.0045(10) 
Si2 0.0304(3) 0.0348(3) 0.0328(3) -0.0027(2) 0.0037(2) 0.0002(2) 
C10 0.0384(13) 0.0459(13) 0.0512(14) -0.0097(11) 0.0073(10) 0.0032(10) 
C11 0.0483(13) 0.0475(13) 0.0349(12) -0.0015(10) 0.0018(10) -0.0050(11) 
N2 0.0308(9) 0.0323(9) 0.0354(10) 0.0001(8) -0.0005(8) 0.0001(7) 
C12 0.0329(11) 0.0316(11) 0.0284(11) -0.0004(8) 0.0033(9) 0.0000(9) 
C13 0.0302(10) 0.0388(12) 0.0338(11) 0.0013(9) -0.0001(9) 0.0014(9) 
C14 0.0431(13) 0.0358(12) 0.0410(13) 0.0027(10) 0.0045(10) 0.0055(10) 
F2 0.0610(9) 0.0418(8) 0.0783(11) -0.0098(7) 0.0090(8) -0.0156(7) 
C15 0.0457(14) 0.0344(11) 0.0447(13) -0.0029(10) 0.0085(11) -0.0082(10) 
C16 0.0345(12) 0.0518(14) 0.0572(16) -0.0033(12) -0.0072(11) -0.0088(11) 
C17 0.0337(11) 0.0450(13) 0.0473(14) 0.0031(11) -0.0085(11) 0.0024(10) 
Si3 0.0346(3) 0.0330(3) 0.0387(3) 0.0030(3) 0.0060(2) 0.0032(2) 
C18 0.0541(14) 0.0496(14) 0.0466(14) 0.0114(11) 0.0042(13) 0.0085(13) 
C19 0.0528(15) 0.0331(11) 0.0621(16) 0.0002(11) 0.0103(12) 0.0038(11) 
N3 0.0283(8) 0.0357(9) 0.0385(9) 0.0010(8) 0.0018(7) 0.0037(8) 
C20 0.0305(10) 0.0335(11) 0.0368(10) 0.0059(9) 0.0006(8) 0.0003(9) 
C21 0.0370(12) 0.0499(14) 0.0516(14) -0.0118(11) 0.0018(11) 0.0066(10) 
C22 0.0380(12) 0.0584(16) 0.0484(14) -0.0114(12) -0.0063(10) 0.0010(12) 
F3 0.0289(7) 0.0685(9) 0.0657(9) 0.0002(8) -0.0050(6) 0.0052(6) 
C23 0.0274(11) 0.0457(13) 0.0479(14) 0.0050(11) -0.0016(10) -0.0008(9) 
C24 0.0360(12) 0.0602(16) 0.0512(15) -0.0147(12) 0.0023(11) 0.0144(12) 
C25 0.0391(12) 0.0516(14) 0.0428(13) -0.0112(11) -0.0042(10) 0.0075(11) 
C26 0.0375(13) 0.0614(16) 0.0580(16) 0.0161(13) 0.0103(12) -0.0050(12) 
C27 0.0356(11) 0.0528(13) 0.0382(12) 0.0069(12) 0.0099(11) -0.0139(10) 
C28 0.0442(14) 0.0599(15) 0.0361(12) 0.0033(11) 0.0039(10) -0.0103(11) 
C29 0.0483(14) 0.0687(16) 0.0455(15) 0.0062(13) 0.0084(12) 0.0010(13) 
C30 0.0447(15) 0.078(2) 0.0587(18) 0.0121(16) -0.0037(13) -0.0080(14) 
C31 0.077(2) 0.076(2) 0.0445(15) 0.0040(15) -0.0115(14) -0.0274(17) 
C32 0.079(2) 0.0502(15) 0.0502(15) -0.0015(13) 0.0089(14) -0.0166(14) 

_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 N3 2.0644(17) . ? 
Zr1 N2 2.0680(17) . ? 
Zr1 N1 2.0773(18) . ? 
Zr1 C26 2.246(2) . ? 
Zr1 C27 2.648(2) . ? 
Zr1 Si3 3.1486(6) . ? 
Zr1 Si1 3.1624(6) . ? 
Zr1 Si2 3.1898(6) . ? 
C1 Si2 1.896(2) . ? 
C1 Si3 1.898(2) . ? 
C1 Si1 1.899(2) . ? 
C1 H1A 1.0000 . ? 
Si1 N1 1.7530(17) . ? 
Si1 C3 1.865(2) . ? 
Si1 C2 1.870(2) . ? 
C2 H2A 0.9800 . ? 
C2 H2B 0.9800 . ? 
C2 H2C 0.9800 . ? 
C3 H3A 0.9800 . ? 
C3 H3B 0.9800 . ? 
C3 H3C 0.9800 . ? 
N1 C4 1.417(3) . ? 
C4 C9 1.396(3) . ? 
C4 C5 1.399(3) . ? 
C5 C6 1.396(3) . ? 
C5 H5A 0.9500 . ? 
C6 C7 1.355(3) . ? 
C6 H6A 0.9500 . ? 
F1 C7 1.370(3) . ? 
C7 C8 1.378(4) . ? 
C8 C9 1.385(3) . ? 
C8 H8A 0.9500 . ? 
C9 H9A 0.9500 . ? 
Si2 N2 1.7492(18) . ? 
Si2 C10 1.872(2) . ? 
Si2 C11 1.875(2) . ? 
C10 H10A 0.9800 . ? 
C10 H10B 0.9800 . ? 
C10 H10C 0.9800 . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
N2 C12 1.427(3) . ? 
C12 C13 1.385(3) . ? 
C12 C17 1.398(3) . ? 
C13 C14 1.389(3) . ? 
C13 H13A 0.9500 . ? 
C14 C15 1.374(3) . ? 
C14 H14A 0.9500 . ? 
F2 C15 1.368(3) . ? 
C15 C16 1.373(3) . ? 
C16 C17 1.390(3) . ? 
C16 H16A 0.9500 . ? 
C17 H17A 0.9500 . ? 
Si3 N3 1.7459(18) . ? 
Si3 C18 1.866(2) . ? 
Si3 C19 1.877(2) . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
N3 C20 1.430(2) . ? 
C20 C21 1.383(3) . ? 
C20 C25 1.385(3) . ? 
C21 C22 1.389(3) . ? 
C21 H21A 0.9500 . ? 
C22 C23 1.364(3) . ? 
C22 H22A 0.9500 . ? 
F3 C23 1.369(2) . ? 
C23 C24 1.361(3) . ? 
C24 C25 1.392(3) . ? 
C24 H24A 0.9500 . ? 
C25 H25A 0.9500 . ? 
C26 C27 1.472(3) . ? 
C26 H26A 0.9900 . ? 
C26 H26B 0.9900 . ? 
C27 C28 1.397(3) . ? 
C27 C32 1.415(4) . ? 
C28 C29 1.389(4) . ? 
C28 H28A 0.9500 . ? 
C29 C30 1.370(4) . ? 
C29 H29A 0.9500 . ? 
C30 C31 1.384(4) . ? 
C30 H30A 0.9500 . ? 
C31 C32 1.392(4) . ? 
C31 H31A 0.9500 . ? 
C32 H32A 0.9500 . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N3 Zr1 N2 101.08(7) . . ? 
N3 Zr1 N1 99.92(7) . . ? 
N2 Zr1 N1 108.86(7) . . ? 
N3 Zr1 C26 101.41(8) . . ? 
N2 Zr1 C26 121.31(9) . . ? 
N1 Zr1 C26 119.40(9) . . ? 
N3 Zr1 C27 135.12(7) . . ? 
N2 Zr1 C27 106.71(7) . . ? 
N1 Zr1 C27 103.42(7) . . ? 
C26 Zr1 C27 33.77(8) . . ? 
N3 Zr1 Si3 31.14(5) . . ? 
N2 Zr1 Si3 89.16(5) . . ? 
N1 Zr1 Si3 76.75(5) . . ? 
C26 Zr1 Si3 131.26(7) . . ? 
C27 Zr1 Si3 162.82(5) . . ? 
N3 Zr1 Si1 90.71(5) . . ? 
N2 Zr1 Si1 81.72(5) . . ? 
N1 Zr1 Si1 31.16(5) . . ? 
C26 Zr1 Si1 150.44(8) . . ? 
C27 Zr1 Si1 127.28(5) . . ? 
Si3 Zr1 Si1 60.369(16) . . ? 
N3 Zr1 Si2 79.95(5) . . ? 
N2 Zr1 Si2 30.29(5) . . ? 
N1 Zr1 Si2 91.54(5) . . ? 
C26 Zr1 Si2 147.82(8) . . ? 
C27 Zr1 Si2 136.27(5) . . ? 
Si3 Zr1 Si2 60.431(15) . . ? 
Si1 Zr1 Si2 60.533(15) . . ? 
Si2 C1 Si3 114.44(10) . . ? 
Si2 C1 Si1 115.06(11) . . ? 
Si3 C1 Si1 113.35(10) . . ? 
Si2 C1 H1A 104.1 . . ? 
Si3 C1 H1A 104.1 . . ? 
Si1 C1 H1A 104.1 . . ? 
N1 Si1 C3 110.27(10) . . ? 
N1 Si1 C2 111.54(10) . . ? 
C3 Si1 C2 106.78(12) . . ? 
N1 Si1 C1 102.33(8) . . ? 
C3 Si1 C1 114.66(10) . . ? 
C2 Si1 C1 111.32(11) . . ? 
N1 Si1 Zr1 37.82(6) . . ? 
C3 Si1 Zr1 109.03(8) . . ? 
C2 Si1 Zr1 139.87(8) . . ? 
C1 Si1 Zr1 68.65(6) . . ? 
Si1 C2 H2A 109.5 . . ? 
Si1 C2 H2B 109.5 . . ? 
H2A C2 H2B 109.5 . . ? 
Si1 C2 H2C 109.5 . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
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 . . ? 
C4 N1 Si1 121.74(14) . . ? 
C4 N1 Zr1 127.12(13) . . ? 
Si1 N1 Zr1 111.02(9) . . ? 
C9 C4 C5 117.73(19) . . ? 
C9 C4 N1 122.07(19) . . ? 
C5 C4 N1 120.20(19) . . ? 
C6 C5 C4 121.0(2) . . ? 
C6 C5 H5A 119.5 . . ? 
C4 C5 H5A 119.5 . . ? 
C7 C6 C5 118.9(2) . . ? 
C7 C6 H6A 120.6 . . ? 
C5 C6 H6A 120.6 . . ? 
C6 C7 F1 118.9(2) . . ? 
C6 C7 C8 122.4(2) . . ? 
F1 C7 C8 118.7(2) . . ? 
C7 C8 C9 118.5(2) . . ? 
C7 C8 H8A 120.7 . . ? 
C9 C8 H8A 120.7 . . ? 
C8 C9 C4 121.4(2) . . ? 
C8 C9 H9A 119.3 . . ? 
C4 C9 H9A 119.3 . . ? 
N2 Si2 C10 114.08(10) . . ? 
N2 Si2 C11 107.87(10) . . ? 
C10 Si2 C11 105.44(11) . . ? 
N2 Si2 C1 103.45(9) . . ? 
C10 Si2 C1 111.64(10) . . ? 
C11 Si2 C1 114.56(10) . . ? 
N2 Si2 Zr1 36.61(6) . . ? 
C10 Si2 Zr1 135.92(9) . . ? 
C11 Si2 Zr1 114.55(8) . . ? 
C1 Si2 Zr1 67.98(6) . . ? 
Si2 C10 H10A 109.5 . . ? 
Si2 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
Si2 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
Si2 C11 H11A 109.5 . . ? 
Si2 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
Si2 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C12 N2 Si2 119.34(14) . . ? 
C12 N2 Zr1 122.24(13) . . ? 
Si2 N2 Zr1 113.10(9) . . ? 
C13 C12 C17 118.5(2) . . ? 
C13 C12 N2 121.12(19) . . ? 
C17 C12 N2 120.31(19) . . ? 
C12 C13 C14 121.0(2) . . ? 
C12 C13 H13A 119.5 . . ? 
C14 C13 H13A 119.5 . . ? 
C15 C14 C13 118.8(2) . . ? 
C15 C14 H14A 120.6 . . ? 
C13 C14 H14A 120.6 . . ? 
F2 C15 C16 119.2(2) . . ? 
F2 C15 C14 118.5(2) . . ? 
C16 C15 C14 122.3(2) . . ? 
C15 C16 C17 118.4(2) . . ? 
C15 C16 H16A 120.8 . . ? 
C17 C16 H16A 120.8 . . ? 
C16 C17 C12 121.0(2) . . ? 
C16 C17 H17A 119.5 . . ? 
C12 C17 H17A 119.5 . . ? 
N3 Si3 C18 112.30(11) . . ? 
N3 Si3 C19 108.94(10) . . ? 
C18 Si3 C19 104.98(12) . . ? 
N3 Si3 C1 104.34(9) . . ? 
C18 Si3 C1 112.04(11) . . ? 
C19 Si3 C1 114.40(11) . . ? 
N3 Si3 Zr1 37.69(6) . . ? 
C18 Si3 Zr1 138.34(9) . . ? 
C19 Si3 Zr1 112.13(8) . . ? 
C1 Si3 Zr1 69.00(6) . . ? 
Si3 C18 H18A 109.5 . . ? 
Si3 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
Si3 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
Si3 C19 H19A 109.5 . . ? 
Si3 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
Si3 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C20 N3 Si3 119.77(14) . . ? 
C20 N3 Zr1 128.69(14) . . ? 
Si3 N3 Zr1 111.17(8) . . ? 
C21 C20 C25 117.76(19) . . ? 
C21 C20 N3 121.41(19) . . ? 
C25 C20 N3 120.81(19) . . ? 
C20 C21 C22 121.3(2) . . ? 
C20 C21 H21A 119.3 . . ? 
C22 C21 H21A 119.3 . . ? 
C23 C22 C21 118.8(2) . . ? 
C23 C22 H22A 120.6 . . ? 
C21 C22 H22A 120.6 . . ? 
C24 C23 C22 122.2(2) . . ? 
C24 C23 F3 119.3(2) . . ? 
C22 C23 F3 118.5(2) . . ? 
C23 C24 C25 118.4(2) . . ? 
C23 C24 H24A 120.8 . . ? 
C25 C24 H24A 120.8 . . ? 
C20 C25 C24 121.5(2) . . ? 
C20 C25 H25A 119.2 . . ? 
C24 C25 H25A 119.2 . . ? 
C27 C26 Zr1 88.24(14) . . ? 
C27 C26 H26A 113.9 . . ? 
Zr1 C26 H26A 113.9 . . ? 
C27 C26 H26B 113.9 . . ? 
Zr1 C26 H26B 113.9 . . ? 
H26A C26 H26B 111.1 . . ? 
C28 C27 C32 116.6(2) . . ? 
C28 C27 C26 120.4(2) . . ? 
C32 C27 C26 122.4(2) . . ? 
C28 C27 Zr1 99.45(15) . . ? 
C32 C27 Zr1 106.34(15) . . ? 
C26 C27 Zr1 57.99(11) . . ? 
C29 C28 C27 121.9(2) . . ? 
C29 C28 H28A 119.0 . . ? 
C27 C28 H28A 119.0 . . ? 
C30 C29 C28 120.6(3) . . ? 
C30 C29 H29A 119.7 . . ? 
C28 C29 H29A 119.7 . . ? 
C29 C30 C31 119.2(3) . . ? 
C29 C30 H30A 120.4 . . ? 
C31 C30 H30A 120.4 . . ? 
C30 C31 C32 120.9(3) . . ? 
C30 C31 H31A 119.6 . . ? 
C32 C31 H31A 119.6 . . ? 
C31 C32 C27 120.8(3) . . ? 
C31 C32 H32A 119.6 . . ? 
C27 C32 H32A 119.6 . . ? 

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 
Si2 C1 Si1 N1 85.12(11) . . . . ? 
Si3 C1 Si1 N1 -49.26(13) . . . . ? 
Si2 C1 Si1 C3 -34.27(15) . . . . ? 
Si3 C1 Si1 C3 -168.65(11) . . . . ? 
Si2 C1 Si1 C2 -155.62(11) . . . . ? 
Si3 C1 Si1 C2 70.00(14) . . . . ? 
Si2 C1 Si1 Zr1 67.61(9) . . . . ? 
Si3 C1 Si1 Zr1 -66.77(9) . . . . ? 
N3 Zr1 Si1 N1 -108.21(11) . . . . ? 
N2 Zr1 Si1 N1 150.70(11) . . . . ? 
C26 Zr1 Si1 N1 6.80(17) . . . . ? 
C27 Zr1 Si1 N1 45.96(12) . . . . ? 
Si3 Zr1 Si1 N1 -115.54(10) . . . . ? 
Si2 Zr1 Si1 N1 173.77(10) . . . . ? 
N3 Zr1 Si1 C3 152.97(9) . . . . ? 
N2 Zr1 Si1 C3 51.88(9) . . . . ? 
N1 Zr1 Si1 C3 -98.82(13) . . . . ? 
C26 Zr1 Si1 C3 -92.02(16) . . . . ? 
C27 Zr1 Si1 C3 -52.86(11) . . . . ? 
Si3 Zr1 Si1 C3 145.64(8) . . . . ? 
Si2 Zr1 Si1 C3 74.95(8) . . . . ? 
N3 Zr1 Si1 C2 -55.01(13) . . . . ? 
N2 Zr1 Si1 C2 -156.11(13) . . . . ? 
N1 Zr1 Si1 C2 53.19(16) . . . . ? 
C26 Zr1 Si1 C2 59.99(19) . . . . ? 
C27 Zr1 Si1 C2 99.16(14) . . . . ? 
Si3 Zr1 Si1 C2 -62.35(12) . . . . ? 
Si2 Zr1 Si1 C2 -133.04(13) . . . . ? 
N3 Zr1 Si1 C1 43.15(9) . . . . ? 
N2 Zr1 Si1 C1 -57.95(8) . . . . ? 
N1 Zr1 Si1 C1 151.36(12) . . . . ? 
C26 Zr1 Si1 C1 158.16(15) . . . . ? 
C27 Zr1 Si1 C1 -162.68(9) . . . . ? 
Si3 Zr1 Si1 C1 35.82(7) . . . . ? 
Si2 Zr1 Si1 C1 -34.87(7) . . . . ? 
C3 Si1 N1 C4 -88.44(18) . . . . ? 
C2 Si1 N1 C4 30.03(19) . . . . ? 
C1 Si1 N1 C4 149.14(16) . . . . ? 
Zr1 Si1 N1 C4 176.3(2) . . . . ? 
C3 Si1 N1 Zr1 95.23(11) . . . . ? 
C2 Si1 N1 Zr1 -146.30(11) . . . . ? 
C1 Si1 N1 Zr1 -27.19(11) . . . . ? 
N3 Zr1 N1 C4 -101.45(17) . . . . ? 
N2 Zr1 N1 C4 153.12(16) . . . . ? 
C26 Zr1 N1 C4 7.8(2) . . . . ? 
C27 Zr1 N1 C4 39.93(18) . . . . ? 
Si3 Zr1 N1 C4 -122.41(17) . . . . ? 
Si1 Zr1 N1 C4 -176.1(2) . . . . ? 
Si2 Zr1 N1 C4 178.49(16) . . . . ? 
N3 Zr1 N1 Si1 74.64(10) . . . . ? 
N2 Zr1 N1 Si1 -30.79(11) . . . . ? 
C26 Zr1 N1 Si1 -176.15(10) . . . . ? 
C27 Zr1 N1 Si1 -143.98(9) . . . . ? 
Si3 Zr1 N1 Si1 53.68(8) . . . . ? 
Si2 Zr1 N1 Si1 -5.42(9) . . . . ? 
Si1 N1 C4 C9 45.8(3) . . . . ? 
Zr1 N1 C4 C9 -138.48(18) . . . . ? 
Si1 N1 C4 C5 -133.73(17) . . . . ? 
Zr1 N1 C4 C5 42.0(3) . . . . ? 
C9 C4 C5 C6 1.6(3) . . . . ? 
N1 C4 C5 C6 -178.8(2) . . . . ? 
C4 C5 C6 C7 -2.5(3) . . . . ? 
C5 C6 C7 F1 -177.8(2) . . . . ? 
C5 C6 C7 C8 1.0(4) . . . . ? 
C6 C7 C8 C9 1.4(4) . . . . ? 
F1 C7 C8 C9 -179.8(2) . . . . ? 
C7 C8 C9 C4 -2.3(4) . . . . ? 
C5 C4 C9 C8 0.8(3) . . . . ? 
N1 C4 C9 C8 -178.8(2) . . . . ? 
Si3 C1 Si2 N2 76.03(12) . . . . ? 
Si1 C1 Si2 N2 -57.86(12) . . . . ? 
Si3 C1 Si2 C10 -160.86(11) . . . . ? 
Si1 C1 Si2 C10 65.25(14) . . . . ? 
Si3 C1 Si2 C11 -41.11(14) . . . . ? 
Si1 C1 Si2 C11 -175.00(11) . . . . ? 
Si3 C1 Si2 Zr1 66.82(9) . . . . ? 
Si1 C1 Si2 Zr1 -67.06(9) . . . . ? 
N3 Zr1 Si2 N2 133.67(11) . . . . ? 
N1 Zr1 Si2 N2 -126.53(11) . . . . ? 
C26 Zr1 Si2 N2 38.20(16) . . . . ? 
C27 Zr1 Si2 N2 -15.18(12) . . . . ? 
Si3 Zr1 Si2 N2 159.66(10) . . . . ? 
Si1 Zr1 Si2 N2 -129.75(10) . . . . ? 
N3 Zr1 Si2 C10 -160.32(12) . . . . ? 
N2 Zr1 Si2 C10 66.01(15) . . . . ? 
N1 Zr1 Si2 C10 -60.52(12) . . . . ? 
C26 Zr1 Si2 C10 104.21(17) . . . . ? 
C27 Zr1 Si2 C10 50.83(14) . . . . ? 
Si3 Zr1 Si2 C10 -134.33(11) . . . . ? 
Si1 Zr1 Si2 C10 -63.74(11) . . . . ? 
N3 Zr1 Si2 C11 46.50(10) . . . . ? 
N2 Zr1 Si2 C11 -87.17(13) . . . . ? 
N1 Zr1 Si2 C11 146.30(10) . . . . ? 
C26 Zr1 Si2 C11 -48.98(15) . . . . ? 
C27 Zr1 Si2 C11 -102.35(11) . . . . ? 
Si3 Zr1 Si2 C11 72.49(9) . . . . ? 
Si1 Zr1 Si2 C11 143.08(9) . . . . ? 
N3 Zr1 Si2 C1 -61.45(8) . . . . ? 
N2 Zr1 Si2 C1 164.88(12) . . . . ? 
N1 Zr1 Si2 C1 38.35(8) . . . . ? 
C26 Zr1 Si2 C1 -156.93(14) . . . . ? 
C27 Zr1 Si2 C1 149.70(10) . . . . ? 
Si3 Zr1 Si2 C1 -35.46(7) . . . . ? 
Si1 Zr1 Si2 C1 35.13(7) . . . . ? 
C10 Si2 N2 C12 69.29(18) . . . . ? 
C11 Si2 N2 C12 -47.48(18) . . . . ? 
C1 Si2 N2 C12 -169.23(15) . . . . ? 
Zr1 Si2 N2 C12 -154.8(2) . . . . ? 
C10 Si2 N2 Zr1 -135.88(10) . . . . ? 
C11 Si2 N2 Zr1 107.35(11) . . . . ? 
C1 Si2 N2 Zr1 -14.40(11) . . . . ? 
N3 Zr1 N2 C12 107.48(16) . . . . ? 
N1 Zr1 N2 C12 -147.90(15) . . . . ? 
C26 Zr1 N2 C12 -3.32(19) . . . . ? 
C27 Zr1 N2 C12 -36.88(17) . . . . ? 
Si3 Zr1 N2 C12 136.41(15) . . . . ? 
Si1 Zr1 N2 C12 -163.43(16) . . . . ? 
Si2 Zr1 N2 C12 154.0(2) . . . . ? 
N3 Zr1 N2 Si2 -46.53(10) . . . . ? 
N1 Zr1 N2 Si2 58.09(11) . . . . ? 
C26 Zr1 N2 Si2 -157.33(10) . . . . ? 
C27 Zr1 N2 Si2 169.11(9) . . . . ? 
Si3 Zr1 N2 Si2 -17.60(9) . . . . ? 
Si1 Zr1 N2 Si2 42.57(8) . . . . ? 
Si2 N2 C12 C13 -92.2(2) . . . . ? 
Zr1 N2 C12 C13 115.30(19) . . . . ? 
Si2 N2 C12 C17 90.7(2) . . . . ? 
Zr1 N2 C12 C17 -61.7(2) . . . . ? 
C17 C12 C13 C14 1.3(3) . . . . ? 
N2 C12 C13 C14 -175.8(2) . . . . ? 
C12 C13 C14 C15 -1.0(3) . . . . ? 
C13 C14 C15 F2 179.8(2) . . . . ? 
C13 C14 C15 C16 -0.1(4) . . . . ? 
F2 C15 C16 C17 -179.1(2) . . . . ? 
C14 C15 C16 C17 0.8(4) . . . . ? 
C15 C16 C17 C12 -0.5(4) . . . . ? 
C13 C12 C17 C16 -0.5(3) . . . . ? 
N2 C12 C17 C16 176.6(2) . . . . ? 
Si2 C1 Si3 N3 -54.30(12) . . . . ? 
Si1 C1 Si3 N3 80.37(12) . . . . ? 
Si2 C1 Si3 C18 67.44(14) . . . . ? 
Si1 C1 Si3 C18 -157.89(12) . . . . ? 
Si2 C1 Si3 C19 -173.24(11) . . . . ? 
Si1 C1 Si3 C19 -38.56(15) . . . . ? 
Si2 C1 Si3 Zr1 -67.63(9) . . . . ? 
Si1 C1 Si3 Zr1 67.04(9) . . . . ? 
N2 Zr1 Si3 N3 -113.34(11) . . . . ? 
N1 Zr1 Si3 N3 137.05(11) . . . . ? 
C26 Zr1 Si3 N3 19.38(14) . . . . ? 
C27 Zr1 Si3 N3 44.4(2) . . . . ? 
Si1 Zr1 Si3 N3 165.71(10) . . . . ? 
Si2 Zr1 Si3 N3 -123.44(10) . . . . ? 
N3 Zr1 Si3 C18 58.58(16) . . . . ? 
N2 Zr1 Si3 C18 -54.76(14) . . . . ? 
N1 Zr1 Si3 C18 -164.37(14) . . . . ? 
C26 Zr1 Si3 C18 77.97(17) . . . . ? 
C27 Zr1 Si3 C18 103.0(2) . . . . ? 
Si1 Zr1 Si3 C18 -135.71(14) . . . . ? 
Si2 Zr1 Si3 C18 -64.85(13) . . . . ? 
N3 Zr1 Si3 C19 -92.68(13) . . . . ? 
N2 Zr1 Si3 C19 153.98(11) . . . . ? 
N1 Zr1 Si3 C19 44.37(11) . . . . ? 
C26 Zr1 Si3 C19 -73.30(14) . . . . ? 
C27 Zr1 Si3 C19 -48.3(2) . . . . ? 
Si1 Zr1 Si3 C19 73.03(9) . . . . ? 
Si2 Zr1 Si3 C19 143.88(10) . . . . ? 
N3 Zr1 Si3 C1 158.56(12) . . . . ? 
N2 Zr1 Si3 C1 45.22(8) . . . . ? 
N1 Zr1 Si3 C1 -64.40(8) . . . . ? 
C26 Zr1 Si3 C1 177.94(12) . . . . ? 
C27 Zr1 Si3 C1 -157.03(19) . . . . ? 
Si1 Zr1 Si3 C1 -35.74(7) . . . . ? 
Si2 Zr1 Si3 C1 35.12(7) . . . . ? 
C18 Si3 N3 C20 44.16(19) . . . . ? 
C19 Si3 N3 C20 -71.69(19) . . . . ? 
C1 Si3 N3 C20 165.72(15) . . . . ? 
Zr1 Si3 N3 C20 -173.7(2) . . . . ? 
C18 Si3 N3 Zr1 -142.19(11) . . . . ? 
C19 Si3 N3 Zr1 101.96(12) . . . . ? 
C1 Si3 N3 Zr1 -20.63(11) . . . . ? 
N2 Zr1 N3 C20 -117.75(18) . . . . ? 
N1 Zr1 N3 C20 130.61(17) . . . . ? 
C26 Zr1 N3 C20 7.7(2) . . . . ? 
C27 Zr1 N3 C20 10.0(2) . . . . ? 
Si3 Zr1 N3 C20 172.9(2) . . . . ? 
Si1 Zr1 N3 C20 160.55(17) . . . . ? 
Si2 Zr1 N3 C20 -139.57(18) . . . . ? 
N2 Zr1 N3 Si3 69.31(10) . . . . ? 
N1 Zr1 N3 Si3 -42.33(10) . . . . ? 
C26 Zr1 N3 Si3 -165.26(11) . . . . ? 
C27 Zr1 N3 Si3 -162.96(9) . . . . ? 
Si1 Zr1 N3 Si3 -12.39(9) . . . . ? 
Si2 Zr1 N3 Si3 47.49(8) . . . . ? 
Si3 N3 C20 C21 -87.2(2) . . . . ? 
Zr1 N3 C20 C21 100.4(2) . . . . ? 
Si3 N3 C20 C25 91.1(2) . . . . ? 
Zr1 N3 C20 C25 -81.3(3) . . . . ? 
C25 C20 C21 C22 0.0(4) . . . . ? 
N3 C20 C21 C22 178.3(2) . . . . ? 
C20 C21 C22 C23 -0.1(4) . . . . ? 
C21 C22 C23 C24 0.3(4) . . . . ? 
C21 C22 C23 F3 -179.0(2) . . . . ? 
C22 C23 C24 C25 -0.3(4) . . . . ? 
F3 C23 C24 C25 179.0(2) . . . . ? 
C21 C20 C25 C24 0.1(4) . . . . ? 
N3 C20 C25 C24 -178.3(2) . . . . ? 
C23 C24 C25 C20 0.1(4) . . . . ? 
N3 Zr1 C26 C27 177.09(15) . . . . ? 
N2 Zr1 C26 C27 -72.29(17) . . . . ? 
N1 Zr1 C26 C27 68.71(18) . . . . ? 
Si3 Zr1 C26 C27 167.01(11) . . . . ? 
Si1 Zr1 C26 C27 64.7(2) . . . . ? 
Si2 Zr1 C26 C27 -93.70(18) . . . . ? 
Zr1 C26 C27 C28 81.8(2) . . . . ? 
Zr1 C26 C27 C32 -89.8(2) . . . . ? 
N3 Zr1 C27 C28 -124.14(15) . . . . ? 
N2 Zr1 C27 C28 1.72(16) . . . . ? 
N1 Zr1 C27 C28 116.47(15) . . . . ? 
C26 Zr1 C27 C28 -120.1(2) . . . . ? 
Si3 Zr1 C27 C28 -155.00(14) . . . . ? 
Si1 Zr1 C27 C28 93.99(15) . . . . ? 
Si2 Zr1 C27 C28 9.65(19) . . . . ? 
N3 Zr1 C27 C32 114.38(19) . . . . ? 
N2 Zr1 C27 C32 -119.75(18) . . . . ? 
N1 Zr1 C27 C32 -5.00(19) . . . . ? 
C26 Zr1 C27 C32 118.4(3) . . . . ? 
Si3 Zr1 C27 C32 83.5(2) . . . . ? 
Si1 Zr1 C27 C32 -27.5(2) . . . . ? 
Si2 Zr1 C27 C32 -111.83(18) . . . . ? 
N3 Zr1 C27 C26 -4.0(2) . . . . ? 
N2 Zr1 C27 C26 121.82(16) . . . . ? 
N1 Zr1 C27 C26 -123.43(17) . . . . ? 
Si3 Zr1 C27 C26 -34.9(3) . . . . ? 
Si1 Zr1 C27 C26 -145.91(15) . . . . ? 
Si2 Zr1 C27 C26 129.74(15) . . . . ? 
C32 C27 C28 C29 -0.3(3) . . . . ? 
C26 C27 C28 C29 -172.3(2) . . . . ? 
Zr1 C27 C28 C29 -114.1(2) . . . . ? 
C27 C28 C29 C30 0.3(4) . . . . ? 
C28 C29 C30 C31 -0.2(4) . . . . ? 
C29 C30 C31 C32 0.0(4) . . . . ? 
C30 C31 C32 C27 0.0(4) . . . . ? 
C28 C27 C32 C31 0.1(4) . . . . ? 
C26 C27 C32 C31 172.0(2) . . . . ? 
Zr1 C27 C32 C31 109.9(2) . . . . ? 

_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.06 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.210 
_refine_diff_density_min   -0.201 
_refine_diff_density_rms    0.034 

#===END

data_2a

_database_code_CSD	183854



_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             2a 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C56 H80 Cl2 N6 Si6 Zr2' 
_chemical_formula_sum 
'C56 H80 Cl2 N6 Si6 Zr2' 
_chemical_formula_weight          1259.14 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Si'  'Si'   0.0817   0.0704 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 

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

_cell_length_a                    13.700(3) 
_cell_length_b                    25.525(5) 
_cell_length_c                    18.183(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.187(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      6341(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     3377 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             'pale yellow' 
_exptl_crystal_size_max           0.29 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.19 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.319 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2624 
_exptl_absorpt_coefficient_mu     0.566 
_exptl_absorpt_correction_type    multiscans 
_exptl_absorpt_correction_T_min   0.901480 
_exptl_absorpt_correction_T_max   1.000000 
_exptl_absorpt_process_details    'SADABS, R. Blessing, 1995' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART Platform CCD' 
_diffrn_measurement_method        'area detector, omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             37121 
_diffrn_reflns_av_R_equivalents   0.0324 
_diffrn_reflns_av_sigmaI/netI     0.0329 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.38 
_diffrn_reflns_theta_max          25.07 
_reflns_number_total              11187 
_reflns_number_gt                 9009 
_reflns_threshold_expression      >2sigma(I) 

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

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0364P)^2^+5.5994P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11187 
_refine_ls_number_parameters      794 
_refine_ls_number_restraints      75 
_refine_ls_R_factor_all           0.0530 
_refine_ls_R_factor_gt            0.0362 
_refine_ls_wR_factor_ref          0.0824 
_refine_ls_wR_factor_gt           0.0766 
_refine_ls_goodness_of_fit_ref    1.006 
_refine_ls_restrained_S_all       1.004 
_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 0.30812(2) -0.009125(10) 0.732044(14) 0.02478(7) Uani 1 1 d . . . 
Zr2 Zr 0.226207(19) 0.132826(10) 0.635404(14) 0.02446(7) Uani 1 1 d . . . 
Cl1 Cl 0.15674(5) 0.04755(3) 0.69540(5) 0.03862(19) Uani 1 1 d . B . 
Cl2 Cl 0.37232(5) 0.07033(3) 0.65628(5) 0.03955(19) Uani 1 1 d . B . 
C1 C 0.4005(2) -0.11103(11) 0.81158(16) 0.0328(7) Uani 1 1 d . . . 
H1A H 0.4285 -0.1432 0.8363 0.039 Uiso 1 1 calc R A 1 
Si1 Si 0.37011(9) -0.12932(4) 0.71151(6) 0.0386(3) Uani 0.7665(12) 1 d PD B 1 
C3 C 0.2586(6) -0.1716(3) 0.6950(3) 0.0527(18) Uani 0.7665(12) 1 d PD B 1 
H3A H 0.2687 -0.2047 0.7218 0.079 Uiso 0.7665(12) 1 calc PR B 1 
H3B H 0.2472 -0.1787 0.6421 0.079 Uiso 0.7665(12) 1 calc PR B 1 
H3C H 0.2017 -0.1534 0.7125 0.079 Uiso 0.7665(12) 1 calc PR B 1 
C4 C 0.4683(13) -0.1670(5) 0.6723(11) 0.0545(15) Uani 0.7665(12) 1 d PD B 1 
H4A H 0.4829 -0.1983 0.7025 0.082 Uiso 0.7665(12) 1 calc PR B 1 
H4B H 0.5272 -0.1453 0.6717 0.082 Uiso 0.7665(12) 1 calc PR B 1 
H4C H 0.4472 -0.1776 0.6218 0.082 Uiso 0.7665(12) 1 calc PR B 1 
N1 N 0.3485(3) -0.06878(16) 0.6679(2) 0.0315(10) Uani 0.7665(12) 1 d PD B 1 
C15 C 0.3500(4) -0.0656(4) 0.5892(3) 0.0329(15) Uani 0.7665(12) 1 d PD B 1 
C16 C 0.2663(4) -0.0753(3) 0.5434(3) 0.0387(14) Uani 0.7665(12) 1 d PD B 1 
H16A H 0.2061 -0.0822 0.5644 0.046 Uiso 0.7665(12) 1 calc PR B 1 
C17 C 0.2700(6) -0.0750(3) 0.4675(3) 0.0421(16) Uani 0.7665(12) 1 d PD B 1 
H17A H 0.2115 -0.0803 0.4371 0.050 Uiso 0.7665(12) 1 calc PR B 1 
C18 C 0.3565(7) -0.0671(6) 0.4349(4) 0.036(2) Uani 0.7665(12) 1 d PD B 1 
C19 C 0.4396(7) -0.0569(5) 0.4808(5) 0.042(2) Uani 0.7665(12) 1 d PD B 1 
H19A H 0.4995 -0.0490 0.4599 0.051 Uiso 0.7665(12) 1 calc PR B 1 
C20 C 0.4366(5) -0.0581(9) 0.5569(5) 0.045(2) Uani 0.7665(12) 1 d PD B 1 
H20A H 0.4954 -0.0537 0.5872 0.054 Uiso 0.7665(12) 1 calc PR B 1 
C21 C 0.3618(13) -0.0645(12) 0.3521(5) 0.0471(12) Uani 0.7665(12) 1 d PD B 1 
H21A H 0.2990 -0.0754 0.3277 0.071 Uiso 0.7665(12) 1 calc PR B 1 
H21B H 0.4137 -0.0878 0.3374 0.071 Uiso 0.7665(12) 1 calc PR B 1 
H21C H 0.3762 -0.0284 0.3377 0.071 Uiso 0.7665(12) 1 calc PR B 1 
Si2 Si 0.49946(8) -0.05882(4) 0.82281(6) 0.0333(3) Uani 0.7665(12) 1 d PD B 1 
C5 C 0.6010(4) -0.0693(2) 0.7611(3) 0.0410(13) Uani 0.7665(12) 1 d PD B 1 
H5A H 0.5764 -0.0639 0.7097 0.062 Uiso 0.7665(12) 1 calc PR B 1 
H5B H 0.6260 -0.1051 0.7673 0.062 Uiso 0.7665(12) 1 calc PR B 1 
H5C H 0.6539 -0.0443 0.7740 0.062 Uiso 0.7665(12) 1 calc PR B 1 
C6 C 0.5581(6) -0.0569(6) 0.9180(6) 0.0404(17) Uani 0.7665(12) 1 d PD B 1 
H6A H 0.6162 -0.0343 0.9192 0.061 Uiso 0.7665(12) 1 calc PR B 1 
H6B H 0.5775 -0.0924 0.9334 0.061 Uiso 0.7665(12) 1 calc PR B 1 
H6C H 0.5117 -0.0429 0.9515 0.061 Uiso 0.7665(12) 1 calc PR B 1 
N2 N 0.4337(2) -0.00080(13) 0.8026(2) 0.0286(8) Uani 0.7665(12) 1 d PD B 1 
C22 C 0.4669(4) 0.0477(2) 0.8336(4) 0.0289(13) Uani 0.7665(12) 1 d PD B 1 
C23 C 0.5646(3) 0.0633(3) 0.8340(5) 0.0322(13) Uani 0.7665(12) 1 d PD B 1 
H23A H 0.6100 0.0414 0.8118 0.039 Uiso 0.7665(12) 1 calc PR B 1 
C24 C 0.5966(5) 0.1097(4) 0.8660(8) 0.0362(15) Uani 0.7665(12) 1 d PD B 1 
H24A H 0.6640 0.1186 0.8667 0.043 Uiso 0.7665(12) 1 calc PR B 1 
C25 C 0.5321(18) 0.1439(15) 0.897(4) 0.038(2) Uani 0.7665(12) 1 d PD B 1 
C26 C 0.4352(9) 0.1288(5) 0.8958(9) 0.0395(19) Uani 0.7665(12) 1 d PD B 1 
H26A H 0.3892 0.1515 0.9162 0.047 Uiso 0.7665(12) 1 calc PR B 1 
C27 C 0.4031(6) 0.0815(3) 0.8652(5) 0.0366(14) Uani 0.7665(12) 1 d PD B 1 
H27A H 0.3361 0.0722 0.8661 0.044 Uiso 0.7665(12) 1 calc PR B 1 
C28 C 0.5683(13) 0.1942(6) 0.9336(12) 0.0554(11) Uani 0.7665(12) 1 d PD B 1 
H28A H 0.5278 0.2235 0.9143 0.083 Uiso 0.7665(12) 1 calc PR B 1 
H28B H 0.6365 0.2002 0.9228 0.083 Uiso 0.7665(12) 1 calc PR B 1 
H28C H 0.5642 0.1915 0.9870 0.083 Uiso 0.7665(12) 1 calc PR B 1 
Si3 Si 0.29117(8) -0.09286(4) 0.86153(6) 0.0333(3) Uani 0.7665(12) 1 d PD B 1 
C7 C 0.3190(6) -0.0606(4) 0.9531(5) 0.0435(19) Uani 0.7665(12) 1 d PD B 1 
H7A H 0.3596 -0.0839 0.9853 0.065 Uiso 0.7665(12) 1 calc PR B 1 
H7B H 0.2577 -0.0532 0.9758 0.065 Uiso 0.7665(12) 1 calc PR B 1 
H7C H 0.3541 -0.0277 0.9463 0.065 Uiso 0.7665(12) 1 calc PR B 1 
C8 C 0.2213(11) -0.1529(5) 0.8819(5) 0.043(2) Uani 0.7665(12) 1 d PD B 1 
H8A H 0.2620 -0.1757 0.9148 0.065 Uiso 0.7665(12) 1 calc PR B 1 
H8B H 0.2029 -0.1715 0.8358 0.065 Uiso 0.7665(12) 1 calc PR B 1 
H8C H 0.1621 -0.1431 0.9058 0.065 Uiso 0.7665(12) 1 calc PR B 1 
N3 N 0.2235(3) -0.04890(13) 0.80303(18) 0.0308(9) Uani 0.7665(12) 1 d PD B 1 
C29 C 0.1240(4) -0.0430(3) 0.8210(4) 0.0318(14) Uani 0.7665(12) 1 d PD B 1 
C30 C 0.0495(5) -0.0756(4) 0.7925(4) 0.0403(14) Uani 0.7665(12) 1 d PD B 1 
H30A H 0.0623 -0.1005 0.7556 0.048 Uiso 0.7665(12) 1 calc PR B 1 
C31 C -0.0438(5) -0.0721(4) 0.8177(3) 0.0471(17) Uani 0.7665(12) 1 d PD B 1 
H31A H -0.0933 -0.0956 0.7989 0.057 Uiso 0.7665(12) 1 calc PR B 1 
C32 C -0.0657(5) -0.0353(4) 0.8692(3) 0.0473(16) Uani 0.7665(12) 1 d PD B 1 
C33 C 0.0077(5) -0.0014(5) 0.8937(6) 0.0464(13) Uani 0.7665(12) 1 d PD B 1 
H33A H -0.0067 0.0257 0.9271 0.056 Uiso 0.7665(12) 1 calc PR B 1 
C34 C 0.1000(5) -0.0055(4) 0.8715(6) 0.0400(13) Uani 0.7665(12) 1 d PD B 1 
H34A H 0.1490 0.0179 0.8912 0.048 Uiso 0.7665(12) 1 calc PR B 1 
C35 C -0.1668(5) -0.0310(5) 0.8967(3) 0.080(2) Uani 0.7665(12) 1 d PD B 1 
H35A H -0.2082 -0.0593 0.8754 0.119 Uiso 0.7665(12) 1 calc PR B 1 
H35B H -0.1955 0.0029 0.8819 0.119 Uiso 0.7665(12) 1 calc PR B 1 
H35C H -0.1623 -0.0338 0.9506 0.119 Uiso 0.7665(12) 1 calc PR B 1 
Si1' Si 0.4606(2) -0.10689(12) 0.72665(19) 0.0278(8) Uani 0.2335(12) 1 d PD B 5 
C3' C 0.477(4) -0.1677(17) 0.671(4) 0.0545(15) Uani 0.23 1 d PD B 5 
H3'A H 0.4129 -0.1812 0.6527 0.082 Uiso 0.2335(12) 1 calc PR B 5 
H3'B H 0.5116 -0.1943 0.7018 0.082 Uiso 0.2335(12) 1 calc PR B 5 
H3'C H 0.5155 -0.1594 0.6290 0.082 Uiso 0.2335(12) 1 calc PR B 5 
C4' C 0.5871(13) -0.0810(9) 0.7375(13) 0.0410(13) Uani 0.23 1 d PD B 5 
H4'A H 0.5856 -0.0441 0.7524 0.062 Uiso 0.2335(12) 1 calc PR B 5 
H4'B H 0.6175 -0.0839 0.6905 0.062 Uiso 0.2335(12) 1 calc PR B 5 
H4'C H 0.6253 -0.1012 0.7754 0.062 Uiso 0.2335(12) 1 calc PR B 5 
N1' N 0.3832(11) -0.0631(6) 0.6766(9) 0.0315(10) Uani 0.23 1 d PD B 5 
C15' C 0.3744(19) -0.0690(17) 0.5970(10) 0.0329(15) Uani 0.23 1 d PD B 5 
C16' C 0.2860(18) -0.0648(12) 0.5568(12) 0.0387(14) Uani 0.23 1 d PD B 5 
H16B H 0.2271 -0.0630 0.5812 0.046 Uiso 0.2335(12) 1 calc PR B 5 
C17' C 0.283(2) -0.0630(13) 0.4803(12) 0.0421(16) Uani 0.23 1 d PD B 5 
H17B H 0.2211 -0.0640 0.4532 0.050 Uiso 0.2335(12) 1 calc PR B 5 
C18' C 0.366(3) -0.060(3) 0.4423(14) 0.036(2) Uani 0.23 1 d PD B 5 
C19' C 0.454(2) -0.065(2) 0.4838(17) 0.042(2) Uani 0.23 1 d PD B 5 
H19B H 0.5128 -0.0716 0.4600 0.051 Uiso 0.2335(12) 1 calc PR B 5 
C20' C 0.458(2) -0.062(3) 0.5601(16) 0.045(2) Uani 0.23 1 d PD B 5 
H20B H 0.5182 -0.0543 0.5872 0.054 Uiso 0.2335(12) 1 calc PR B 5 
C21' C 0.365(4) -0.066(4) 0.3592(15) 0.0471(12) Uani 0.23 1 d PD B 5 
H21D H 0.2974 -0.0613 0.3376 0.071 Uiso 0.2335(12) 1 calc PR B 5 
H21E H 0.3887 -0.1005 0.3470 0.071 Uiso 0.2335(12) 1 calc PR B 5 
H21F H 0.4066 -0.0388 0.3394 0.071 Uiso 0.2335(12) 1 calc PR B 5 
Si2' Si 0.4197(2) -0.05454(12) 0.87826(18) 0.0261(8) Uani 0.2335(12) 1 d PD B 5 
C5' C 0.5459(19) -0.056(2) 0.926(2) 0.0404(17) Uani 0.23 1 d PD B 5 
H5'A H 0.5487 -0.0819 0.9651 0.061 Uiso 0.2335(12) 1 calc PR B 5 
H5'B H 0.5616 -0.0211 0.9465 0.061 Uiso 0.2335(12) 1 calc PR B 5 
H5'C H 0.5933 -0.0648 0.8898 0.061 Uiso 0.2335(12) 1 calc PR B 5 
C6' C 0.338(2) -0.0506(16) 0.9551(18) 0.0435(19) Uani 0.23 1 d PD B 5 
H6'A H 0.3624 -0.0740 0.9950 0.065 Uiso 0.2335(12) 1 calc PR B 5 
H6'B H 0.2717 -0.0611 0.9374 0.065 Uiso 0.2335(12) 1 calc PR B 5 
H6'C H 0.3370 -0.0145 0.9735 0.065 Uiso 0.2335(12) 1 calc PR B 5 
N2' N 0.3966(9) 0.0000(5) 0.8201(7) 0.0286(8) Uani 0.23 1 d PD B 5 
C22' C 0.4407(18) 0.0485(8) 0.8444(16) 0.0289(13) Uani 0.23 1 d PD B 5 
C23' C 0.5361(16) 0.0614(12) 0.832(2) 0.0322(13) Uani 0.23 1 d PD B 5 
H23B H 0.5737 0.0385 0.8039 0.039 Uiso 0.2335(12) 1 calc PR B 5 
C24' C 0.577(2) 0.1076(15) 0.859(3) 0.0362(15) Uani 0.23 1 d PD B 5 
H24B H 0.6422 0.1160 0.8498 0.043 Uiso 0.2335(12) 1 calc PR B 5 
C25' C 0.524(6) 0.142(5) 0.900(13) 0.038(2) Uani 0.23 1 d PD B 5 
C26' C 0.426(3) 0.1305(16) 0.908(4) 0.0395(19) Uani 0.23 1 d PD B 5 
H26B H 0.3866 0.1546 0.9323 0.047 Uiso 0.2335(12) 1 calc PR B 5 
C27' C 0.386(2) 0.0840(11) 0.880(2) 0.0366(14) Uani 0.23 1 d PD B 5 
H27B H 0.3195 0.0765 0.8867 0.044 Uiso 0.2335(12) 1 calc PR B 5 
C28' C 0.569(4) 0.1919(18) 0.933(4) 0.0554(11) Uani 0.23 1 d PD B 5 
H28D H 0.5208 0.2109 0.9595 0.083 Uiso 0.2335(12) 1 calc PR B 5 
H28E H 0.5911 0.2139 0.8931 0.083 Uiso 0.2335(12) 1 calc PR B 5 
H28F H 0.6255 0.1829 0.9670 0.083 Uiso 0.2335(12) 1 calc PR B 5 
Si3' Si 0.2622(2) -0.12481(11) 0.79504(17) 0.0245(8) Uani 0.2335(12) 1 d PD B 5 
C7' C 0.209(4) -0.1576(17) 0.8744(19) 0.043(2) Uani 0.23 1 d PD B 5 
H7'A H 0.2424 -0.1909 0.8849 0.065 Uiso 0.2335(12) 1 calc PR B 5 
H7'B H 0.1389 -0.1642 0.8622 0.065 Uiso 0.2335(12) 1 calc PR B 5 
H7'C H 0.2167 -0.1349 0.9180 0.065 Uiso 0.2335(12) 1 calc PR B 5 
C8' C 0.234(3) -0.1698(11) 0.7153(12) 0.0527(18) Uani 0.23 1 d PD B 5 
H8'A H 0.2742 -0.2015 0.7216 0.079 Uiso 0.2335(12) 1 calc PR B 5 
H8'B H 0.2483 -0.1521 0.6695 0.079 Uiso 0.2335(12) 1 calc PR B 5 
H8'C H 0.1646 -0.1795 0.7130 0.079 Uiso 0.2335(12) 1 calc PR B 5 
N3' N 0.2140(11) -0.0623(5) 0.7772(7) 0.0308(9) Uani 0.23 1 d PD B 5 
C29' C 0.1207(13) -0.0526(12) 0.8053(18) 0.0318(14) Uani 0.23 1 d PD B 5 
C30' C 0.0436(17) -0.0827(15) 0.775(2) 0.0403(14) Uani 0.23 1 d PD B 5 
H30B H 0.0556 -0.1093 0.7404 0.048 Uiso 0.2335(12) 1 calc PR B 5 
C31' C -0.0497(17) -0.0744(14) 0.7953(16) 0.0471(17) Uani 0.23 1 d PD B 5 
H31B H -0.1015 -0.0947 0.7723 0.057 Uiso 0.2335(12) 1 calc PR B 5 
C32' C -0.0712(16) -0.0380(14) 0.8471(15) 0.0473(16) Uani 0.23 1 d PD B 5 
C33' C 0.0069(18) -0.0102(17) 0.879(2) 0.0464(13) Uani 0.23 1 d PD B 5 
H33B H -0.0036 0.0132 0.9184 0.056 Uiso 0.2335(12) 1 calc PR B 5 
C34' C 0.0998(19) -0.0154(15) 0.856(2) 0.0400(13) Uani 0.23 1 d PD B 5 
H34B H 0.1503 0.0072 0.8754 0.048 Uiso 0.2335(12) 1 calc PR B 5 
C35' C -0.1759(18) -0.0297(18) 0.8664(15) 0.080(2) Uani 0.23 1 d PD B 5 
H35D H -0.1767 -0.0057 0.9085 0.119 Uiso 0.2335(12) 1 calc PR B 5 
H35E H -0.2043 -0.0634 0.8794 0.119 Uiso 0.2335(12) 1 calc PR B 5 
H35F H -0.2143 -0.0147 0.8240 0.119 Uiso 0.2335(12) 1 calc PR B 5 
C2 C 0.1467(2) 0.24375(11) 0.57694(15) 0.0299(6) Uani 1 1 d . . . 
H2A H 0.1218 0.2787 0.5590 0.036 Uiso 1 1 calc R B . 
Si4 Si 0.06963(7) 0.19338(3) 0.52389(5) 0.0365(2) Uani 1 1 d . B . 
C9 C -0.0569(2) 0.18652(14) 0.5554(2) 0.0508(9) Uani 1 1 d . . . 
H9A H -0.0895 0.2207 0.5531 0.076 Uiso 1 1 calc R B . 
H9B H -0.0531 0.1736 0.6063 0.076 Uiso 1 1 calc R . . 
H9C H -0.0943 0.1617 0.5233 0.076 Uiso 1 1 calc R . . 
C10 C 0.0524(3) 0.20748(14) 0.42285(17) 0.0485(9) Uani 1 1 d . . . 
H10A H 0.0385 0.2448 0.4153 0.073 Uiso 1 1 calc R B . 
H10B H -0.0026 0.1868 0.4010 0.073 Uiso 1 1 calc R . . 
H10C H 0.1121 0.1982 0.3993 0.073 Uiso 1 1 calc R . . 
N4 N 0.13857(18) 0.13597(9) 0.54034(12) 0.0319(6) Uani 1 1 d . B . 
C36 C 0.1312(2) 0.09537(11) 0.48595(15) 0.0321(7) Uani 1 1 d . . . 
C37 C 0.0447(3) 0.06885(15) 0.4700(2) 0.0584(10) Uani 1 1 d . B . 
H37A H -0.0102 0.0762 0.4974 0.070 Uiso 1 1 calc R . . 
C38 C 0.0366(3) 0.03153(16) 0.4144(2) 0.0633(11) Uani 1 1 d . . . 
H38A H -0.0242 0.0143 0.4040 0.076 Uiso 1 1 calc R B . 
C39 C 0.1139(3) 0.01891(13) 0.37412(18) 0.0432(8) Uani 1 1 d . B . 
C40 C 0.2001(3) 0.04464(13) 0.3912(2) 0.0537(9) Uani 1 1 d . . . 
H40A H 0.2553 0.0365 0.3646 0.064 Uiso 1 1 calc R B . 
C41 C 0.2091(2) 0.08218(12) 0.4463(2) 0.0473(9) Uani 1 1 d . B . 
H41A H 0.2703 0.0991 0.4569 0.057 Uiso 1 1 calc R . . 
C42 C 0.1037(3) -0.02241(15) 0.3153(2) 0.0590(10) Uani 1 1 d . . . 
H42A H 0.0444 -0.0158 0.2831 0.088 Uiso 1 1 calc R B . 
H42B H 0.0991 -0.0570 0.3383 0.088 Uiso 1 1 calc R . . 
H42C H 0.1609 -0.0214 0.2859 0.088 Uiso 1 1 calc R . . 
Si5 Si 0.27858(6) 0.24087(3) 0.55508(4) 0.03185(19) Uani 1 1 d . B . 
C11 C 0.2945(2) 0.23062(12) 0.45471(16) 0.0413(8) Uani 1 1 d . . . 
H11A H 0.2568 0.2571 0.4257 0.062 Uiso 1 1 calc R B . 
H11B H 0.2710 0.1956 0.4400 0.062 Uiso 1 1 calc R . . 
H11C H 0.3639 0.2338 0.4458 0.062 Uiso 1 1 calc R . . 
C12 C 0.3430(2) 0.30349(11) 0.58095(18) 0.0408(8) Uani 1 1 d . . . 
H12A H 0.3043 0.3331 0.5607 0.061 Uiso 1 1 calc R B . 
H12B H 0.4075 0.3037 0.5609 0.061 Uiso 1 1 calc R . . 
H12C H 0.3509 0.3065 0.6348 0.061 Uiso 1 1 calc R . . 
N5 N 0.32758(17) 0.18907(9) 0.60943(13) 0.0294(5) Uani 1 1 d . B . 
C43 C 0.4305(2) 0.19200(10) 0.62802(16) 0.0300(6) Uani 1 1 d . . . 
C44 C 0.4669(2) 0.19780(11) 0.70113(17) 0.0360(7) Uani 1 1 d . B . 
H44A H 0.4229 0.1995 0.7391 0.043 Uiso 1 1 calc R . . 
C45 C 0.5671(2) 0.20111(12) 0.71898(19) 0.0408(8) Uani 1 1 d . . . 
H45A H 0.5905 0.2049 0.7692 0.049 Uiso 1 1 calc R B . 
C46 C 0.6331(2) 0.19896(12) 0.6656(2) 0.0437(8) Uani 1 1 d . B . 
C47 C 0.5968(2) 0.19402(13) 0.5933(2) 0.0461(8) Uani 1 1 d . . . 
H47A H 0.6410 0.1933 0.5554 0.055 Uiso 1 1 calc R B . 
C48 C 0.4975(2) 0.19007(12) 0.57483(18) 0.0393(7) Uani 1 1 d . B . 
H48A H 0.4748 0.1859 0.5245 0.047 Uiso 1 1 calc R . . 
C49 C 0.7417(2) 0.19916(15) 0.6855(3) 0.0640(11) Uani 1 1 d . . . 
H49A H 0.7539 0.2029 0.7390 0.096 Uiso 1 1 calc R B . 
H49B H 0.7717 0.2286 0.6608 0.096 Uiso 1 1 calc R . . 
H49C H 0.7701 0.1662 0.6695 0.096 Uiso 1 1 calc R . . 
Si6 Si 0.13271(6) 0.24282(3) 0.67951(5) 0.03269(19) Uani 1 1 d . B . 
C13 C 0.2247(2) 0.28276(12) 0.73576(17) 0.0401(8) Uani 1 1 d . . . 
H13A H 0.2217 0.3192 0.7186 0.060 Uiso 1 1 calc R B . 
H13B H 0.2903 0.2687 0.7305 0.060 Uiso 1 1 calc R . . 
H13C H 0.2102 0.2814 0.7877 0.060 Uiso 1 1 calc R . . 
C14 C 0.0114(2) 0.26999(13) 0.70125(19) 0.0448(8) Uani 1 1 d . . . 
H14A H 0.0043 0.3056 0.6815 0.067 Uiso 1 1 calc R B . 
H14B H 0.0074 0.2708 0.7548 0.067 Uiso 1 1 calc R . . 
H14C H -0.0410 0.2478 0.6788 0.067 Uiso 1 1 calc R . . 
N6 N 0.14656(17) 0.17649(9) 0.70418(12) 0.0302(5) Uani 1 1 d . B . 
C50 C 0.1094(2) 0.16190(11) 0.77323(16) 0.0319(7) Uani 1 1 d . . . 
C51 C 0.1710(2) 0.15838(12) 0.83648(16) 0.0388(7) Uani 1 1 d . B . 
H51A H 0.2392 0.1641 0.8341 0.047 Uiso 1 1 calc R . . 
C52 C 0.1339(3) 0.14652(13) 0.90416(18) 0.0517(9) Uani 1 1 d . . . 
H52A H 0.1777 0.1437 0.9469 0.062 Uiso 1 1 calc R B . 
C53 C 0.0353(3) 0.13889(14) 0.9102(2) 0.0572(11) Uani 1 1 d . B . 
C54 C -0.0246(3) 0.14092(15) 0.8466(2) 0.0610(11) Uani 1 1 d . . . 
H54A H -0.0926 0.1345 0.8490 0.073 Uiso 1 1 calc R B . 
C55 C 0.0105(3) 0.15202(14) 0.7788(2) 0.0485(9) Uani 1 1 d . B . 
H55A H -0.0334 0.1529 0.7359 0.058 Uiso 1 1 calc R . . 
C56 C -0.0058(4) 0.12972(18) 0.9843(2) 0.0893(17) Uani 1 1 d . . . 
H56D H 0.0438 0.1126 1.0177 0.134 Uiso 1 1 calc R B . 
H56A H -0.0639 0.1073 0.9778 0.134 Uiso 1 1 calc R . . 
H56B H -0.0239 0.1634 1.0054 0.134 Uiso 1 1 calc R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Zr1 0.03091(16) 0.02034(13) 0.02327(14) 0.00123(10) 0.00323(11) 0.00081(11) 
Zr2 0.02844(15) 0.02169(13) 0.02308(14) 0.00179(11) 0.00067(11) -0.00077(11) 
Cl1 0.0272(4) 0.0304(4) 0.0584(5) 0.0154(3) 0.0042(4) -0.0008(3) 
Cl2 0.0311(4) 0.0330(4) 0.0564(5) 0.0179(3) 0.0157(4) 0.0058(3) 
C1 0.0417(18) 0.0228(14) 0.0341(16) 0.0049(12) 0.0042(14) 0.0034(12) 
Si1 0.0561(8) 0.0241(5) 0.0364(6) -0.0015(5) 0.0095(6) 0.0016(5) 
C3 0.081(6) 0.031(2) 0.046(4) -0.005(3) -0.001(3) -0.015(3) 
C4 0.071(4) 0.0341(19) 0.061(3) -0.0096(17) 0.020(2) 0.006(2) 
N1 0.045(3) 0.0230(16) 0.0270(18) -0.0032(13) 0.006(2) -0.001(2) 
C15 0.051(5) 0.019(2) 0.030(2) 0.0006(19) 0.011(3) 0.008(3) 
C16 0.040(3) 0.040(4) 0.036(3) 0.002(2) 0.009(2) -0.004(2) 
C17 0.041(3) 0.050(5) 0.035(3) 0.000(3) -0.003(2) -0.006(3) 
C18 0.052(3) 0.025(6) 0.030(2) -0.003(2) 0.006(2) 0.001(3) 
C19 0.045(4) 0.047(6) 0.036(2) -0.001(2) 0.013(2) -0.001(3) 
C20 0.045(4) 0.057(4) 0.032(2) -0.004(2) 0.005(3) -0.013(6) 
C21 0.064(3) 0.047(2) 0.031(2) 0.002(3) 0.009(3) 0.005(2) 
Si2 0.0363(6) 0.0280(5) 0.0357(6) 0.0041(4) 0.0030(5) 0.0052(5) 
C5 0.035(2) 0.043(3) 0.046(4) 0.001(3) 0.010(3) 0.006(2) 
C6 0.040(3) 0.0395(19) 0.042(3) 0.006(2) 0.000(3) 0.006(2) 
N2 0.027(2) 0.0237(14) 0.035(2) 0.0040(14) -0.0007(15) 0.0018(16) 
C22 0.031(4) 0.0278(16) 0.028(3) 0.0066(15) -0.003(2) 0.001(2) 
C23 0.030(4) 0.0314(18) 0.0344(19) -0.0017(14) -0.004(4) 0.004(3) 
C24 0.033(4) 0.039(2) 0.035(4) 0.0008(17) -0.009(4) -0.007(3) 
C25 0.053(5) 0.032(3) 0.029(6) 0.001(4) -0.002(5) -0.002(3) 
C26 0.051(3) 0.0362(19) 0.032(7) -0.001(2) 0.006(3) 0.007(2) 
C27 0.034(3) 0.039(2) 0.037(5) 0.007(2) 0.003(2) 0.001(2) 
C28 0.074(3) 0.038(2) 0.053(2) -0.009(2) -0.004(2) -0.0083(19) 
Si3 0.0397(7) 0.0306(6) 0.0298(6) 0.0060(5) 0.0046(5) -0.0004(5) 
C7 0.052(4) 0.048(5) 0.0300(18) 0.003(2) 0.004(3) 0.003(3) 
C8 0.048(5) 0.038(3) 0.044(3) 0.010(3) 0.005(3) -0.009(3) 
N3 0.0370(18) 0.029(2) 0.027(2) 0.0032(14) 0.0060(18) 0.0017(16) 
C29 0.0338(18) 0.029(4) 0.033(5) 0.006(2) 0.0077(19) 0.0018(17) 
C30 0.048(2) 0.039(4) 0.034(5) -0.009(3) 0.001(3) 0.003(2) 
C31 0.034(2) 0.052(2) 0.054(5) 0.000(4) -0.004(3) -0.0095(18) 
C32 0.041(2) 0.065(3) 0.037(5) 0.008(3) 0.012(3) 0.003(2) 
C33 0.055(2) 0.049(5) 0.037(5) -0.010(2) 0.014(2) 0.006(2) 
C34 0.043(2) 0.031(4) 0.047(5) -0.004(2) 0.003(2) -0.005(2) 
C35 0.049(3) 0.117(5) 0.076(6) 0.013(6) 0.028(4) 0.009(3) 
Si1' 0.0305(19) 0.0173(16) 0.0369(19) -0.0014(14) 0.0108(15) 0.0007(13) 
C3' 0.071(4) 0.0341(19) 0.061(3) -0.0096(17) 0.020(2) 0.006(2) 
C4' 0.035(2) 0.043(3) 0.046(4) 0.001(3) 0.010(3) 0.006(2) 
N1' 0.045(3) 0.0230(16) 0.0270(18) -0.0032(13) 0.006(2) -0.001(2) 
C15' 0.051(5) 0.019(2) 0.030(2) 0.0006(19) 0.011(3) 0.008(3) 
C16' 0.040(3) 0.040(4) 0.036(3) 0.002(2) 0.009(2) -0.004(2) 
C17' 0.041(3) 0.050(5) 0.035(3) 0.000(3) -0.003(2) -0.006(3) 
C18' 0.052(3) 0.025(6) 0.030(2) -0.003(2) 0.006(2) 0.001(3) 
C19' 0.045(4) 0.047(6) 0.036(2) -0.001(2) 0.013(2) -0.001(3) 
C20' 0.045(4) 0.057(4) 0.032(2) -0.004(2) 0.005(3) -0.013(6) 
C21' 0.064(3) 0.047(2) 0.031(2) 0.002(3) 0.009(3) 0.005(2) 
Si2' 0.0314(19) 0.0202(16) 0.0260(18) 0.0033(13) -0.0029(14) 0.0008(13) 
C5' 0.040(3) 0.0395(19) 0.042(3) 0.006(2) 0.000(3) 0.006(2) 
C6' 0.052(4) 0.048(5) 0.0300(18) 0.003(2) 0.004(3) 0.003(3) 
N2' 0.027(2) 0.0237(14) 0.035(2) 0.0040(14) -0.0007(15) 0.0018(16) 
C22' 0.031(4) 0.0278(16) 0.028(3) 0.0066(15) -0.003(2) 0.001(2) 
C23' 0.030(4) 0.0314(18) 0.0344(19) -0.0017(14) -0.004(4) 0.004(3) 
C24' 0.033(4) 0.039(2) 0.035(4) 0.0008(17) -0.009(4) -0.007(3) 
C25' 0.053(5) 0.032(3) 0.029(6) 0.001(4) -0.002(5) -0.002(3) 
C26' 0.051(3) 0.0362(19) 0.032(7) -0.001(2) 0.006(3) 0.007(2) 
C27' 0.034(3) 0.039(2) 0.037(5) 0.007(2) 0.003(2) 0.001(2) 
C28' 0.074(3) 0.038(2) 0.053(2) -0.009(2) -0.004(2) -0.0083(19) 
Si3' 0.0323(19) 0.0176(15) 0.0238(17) 0.0012(13) 0.0038(14) -0.0040(13) 
C7' 0.048(5) 0.038(3) 0.044(3) 0.010(3) 0.005(3) -0.009(3) 
C8' 0.081(6) 0.031(2) 0.046(4) -0.005(3) -0.001(3) -0.015(3) 
N3' 0.0370(18) 0.029(2) 0.027(2) 0.0032(14) 0.0060(18) 0.0017(16) 
C29' 0.0338(18) 0.029(4) 0.033(5) 0.006(2) 0.0077(19) 0.0018(17) 
C30' 0.048(2) 0.039(4) 0.034(5) -0.009(3) 0.001(3) 0.003(2) 
C31' 0.034(2) 0.052(2) 0.054(5) 0.000(4) -0.004(3) -0.0095(18) 
C32' 0.041(2) 0.065(3) 0.037(5) 0.008(3) 0.012(3) 0.003(2) 
C33' 0.055(2) 0.049(5) 0.037(5) -0.010(2) 0.014(2) 0.006(2) 
C34' 0.043(2) 0.031(4) 0.047(5) -0.004(2) 0.003(2) -0.005(2) 
C35' 0.049(3) 0.117(5) 0.076(6) 0.013(6) 0.028(4) 0.009(3) 
C2 0.0344(16) 0.0255(14) 0.0291(15) 0.0029(12) -0.0016(13) 0.0027(12) 
Si4 0.0396(5) 0.0366(5) 0.0320(5) 0.0048(4) -0.0057(4) -0.0018(4) 
C9 0.0367(19) 0.056(2) 0.058(2) 0.0038(18) -0.0082(17) -0.0034(16) 
C10 0.056(2) 0.049(2) 0.0378(19) 0.0085(15) -0.0138(17) -0.0051(17) 
N4 0.0405(15) 0.0298(13) 0.0248(12) 0.0018(10) -0.0028(11) -0.0043(11) 
C36 0.0371(17) 0.0327(15) 0.0259(15) 0.0016(12) -0.0029(13) -0.0022(13) 
C37 0.043(2) 0.074(3) 0.060(2) -0.030(2) 0.0143(18) -0.0181(19) 
C38 0.045(2) 0.078(3) 0.067(3) -0.035(2) 0.000(2) -0.017(2) 
C39 0.048(2) 0.0432(19) 0.0369(18) -0.0047(15) -0.0064(16) 0.0082(16) 
C40 0.050(2) 0.045(2) 0.069(3) -0.0128(18) 0.0217(19) -0.0007(17) 
C41 0.0389(19) 0.0351(17) 0.068(2) -0.0106(17) 0.0069(18) -0.0051(15) 
C42 0.060(2) 0.059(2) 0.056(2) -0.0228(19) -0.0106(19) 0.0126(19) 
Si5 0.0389(5) 0.0261(4) 0.0306(4) 0.0039(3) 0.0030(4) -0.0025(3) 
C11 0.053(2) 0.0375(17) 0.0343(17) 0.0066(14) 0.0072(15) 0.0017(15) 
C12 0.047(2) 0.0286(16) 0.0467(19) 0.0066(14) 0.0045(16) -0.0089(14) 
N5 0.0313(13) 0.0254(12) 0.0316(13) 0.0020(10) 0.0028(11) -0.0020(10) 
C43 0.0320(16) 0.0205(13) 0.0374(17) 0.0031(12) 0.0030(13) -0.0013(12) 
C44 0.0345(17) 0.0343(16) 0.0399(18) -0.0021(14) 0.0070(14) -0.0003(13) 
C45 0.0374(19) 0.0366(17) 0.047(2) -0.0061(15) -0.0063(16) 0.0012(14) 
C46 0.0345(18) 0.0302(16) 0.067(2) -0.0007(16) 0.0067(17) -0.0023(14) 
C47 0.040(2) 0.0423(19) 0.058(2) 0.0087(16) 0.0187(17) 0.0033(15) 
C48 0.0407(19) 0.0399(18) 0.0381(18) 0.0044(14) 0.0087(15) 0.0025(14) 
C49 0.033(2) 0.053(2) 0.106(3) -0.008(2) 0.003(2) -0.0048(17) 
Si6 0.0372(5) 0.0282(4) 0.0328(4) 0.0002(3) 0.0032(4) 0.0023(3) 
C13 0.051(2) 0.0331(16) 0.0356(17) -0.0053(13) 0.0020(15) -0.0018(14) 
C14 0.043(2) 0.0396(18) 0.052(2) -0.0022(16) 0.0081(16) 0.0082(15) 
N6 0.0380(14) 0.0289(13) 0.0242(12) 0.0031(10) 0.0053(11) 0.0038(11) 
C50 0.0415(18) 0.0269(15) 0.0283(16) -0.0013(12) 0.0087(13) 0.0021(13) 
C51 0.046(2) 0.0371(17) 0.0336(17) -0.0001(14) 0.0041(15) 0.0004(14) 
C52 0.085(3) 0.042(2) 0.0280(18) -0.0014(14) 0.0032(18) -0.0069(19) 
C53 0.095(3) 0.040(2) 0.039(2) -0.0025(16) 0.029(2) -0.011(2) 
C54 0.059(2) 0.062(2) 0.067(3) 0.005(2) 0.030(2) -0.0104(19) 
C55 0.044(2) 0.056(2) 0.046(2) 0.0069(17) 0.0067(17) -0.0051(16) 
C56 0.153(5) 0.068(3) 0.053(3) -0.005(2) 0.053(3) -0.031(3) 

_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 2.020(5) . ? 
Zr1 N2' 1.951(14) . ? 
Zr1 N1' 2.030(18) . ? 
Zr1 N3' 2.082(14) . ? 
Zr1 N3 2.064(4) . ? 
Zr1 N2 2.081(4) . ? 
Zr1 Cl1 2.5761(8) . ? 
Zr1 Cl2 2.6385(8) . ? 
Zr1 Si2' 3.187(3) . ? 
Zr1 Si3 3.2008(12) . ? 
Zr1 Si1 3.2122(12) . ? 
Zr1 Si3' 3.245(3) . ? 
Zr2 N4 2.033(2) . ? 
Zr2 N6 2.048(2) . ? 
Zr2 N5 2.076(2) . ? 
Zr2 Cl2 2.5660(8) . ? 
Zr2 Cl1 2.6428(8) . ? 
Zr2 Si6 3.2119(10) . ? 
Zr2 Si5 3.2258(10) . ? 
Zr2 Si4 3.2351(10) . ? 
C1 Si1' 1.806(4) . ? 
C1 Si3 1.866(3) . ? 
C1 Si2' 1.890(4) . ? 
C1 Si1 1.895(3) . ? 
C1 Si2 1.901(3) . ? 
C1 Si3' 1.929(4) . ? 
C1 H1A 1.0000 . ? 
Si1 N1 1.752(4) . ? 
Si1 C4 1.840(13) . ? 
Si1 C3 1.876(7) . ? 
C3 H3A 0.9800 . ? 
C3 H3B 0.9800 . ? 
C3 H3C 0.9800 . ? 
C4 H4A 0.9800 . ? 
C4 H4B 0.9800 . ? 
C4 H4C 0.9800 . ? 
N1 C15 1.436(5) . ? 
C15 C20 1.375(6) . ? 
C15 C16 1.388(7) . ? 
C16 C17 1.386(6) . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.378(6) . ? 
C17 H17A 0.9500 . ? 
C18 C19 1.387(8) . ? 
C18 C21 1.513(7) . ? 
C19 C20 1.387(6) . ? 
C19 H19A 0.9500 . ? 
C20 H20A 0.9500 . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
Si2 N2 1.758(3) . ? 
Si2 C6 1.854(10) . ? 
Si2 C5 1.869(6) . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C6 H6A 0.9800 . ? 
C6 H6B 0.9800 . ? 
C6 H6C 0.9800 . ? 
N2 C22 1.422(5) . ? 
C22 C27 1.383(6) . ? 
C22 C23 1.395(5) . ? 
C23 C24 1.376(6) . ? 
C23 H23A 0.9500 . ? 
C24 C25 1.393(10) . ? 
C24 H24A 0.9500 . ? 
C25 C26 1.380(9) . ? 
C25 C28 1.511(6) . ? 
C26 C27 1.386(6) . ? 
C26 H26A 0.9500 . ? 
C27 H27A 0.9500 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
Si3 N3 1.762(4) . ? 
Si3 C8 1.859(9) . ? 
Si3 C7 1.872(9) . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C7 H7C 0.9800 . ? 
C8 H8A 0.9800 . ? 
C8 H8B 0.9800 . ? 
C8 H8C 0.9800 . ? 
N3 C29 1.432(5) . ? 
C29 C34 1.384(5) . ? 
C29 C30 1.388(6) . ? 
C30 C31 1.392(6) . ? 
C30 H30A 0.9500 . ? 
C31 C32 1.374(7) . ? 
C31 H31A 0.9500 . ? 
C32 C33 1.376(7) . ? 
C32 C35 1.510(6) . ? 
C33 C34 1.359(6) . ? 
C33 H33A 0.9500 . ? 
C34 H34A 0.9500 . ? 
C35 H35A 0.9800 . ? 
C35 H35B 0.9800 . ? 
C35 H35C 0.9800 . ? 
Si1' N1' 1.750(13) . ? 
Si1' C4' 1.852(16) . ? 
Si1' C3' 1.88(2) . ? 
C3' H3'A 0.9800 . ? 
C3' H3'B 0.9800 . ? 
C3' H3'C 0.9800 . ? 
C4' H4'A 0.9800 . ? 
C4' H4'B 0.9800 . ? 
C4' H4'C 0.9800 . ? 
N1' C15' 1.451(15) . ? 
C15' C20' 1.380(16) . ? 
C15' C16' 1.373(16) . ? 
C16' C17' 1.389(16) . ? 
C16' H16B 0.9500 . ? 
C17' C18' 1.375(15) . ? 
C17' H17B 0.9500 . ? 
C18' C19' 1.388(17) . ? 
C18' C21' 1.516(16) . ? 
C19' C20' 1.388(16) . ? 
C19' H19B 0.9500 . ? 
C20' H20B 0.9500 . ? 
C21' H21D 0.9800 . ? 
C21' H21E 0.9800 . ? 
C21' H21F 0.9800 . ? 
Si2' N2' 1.763(11) . ? 
Si2' C6' 1.855(19) . ? 
Si2' C5' 1.874(19) . ? 
C5' H5'A 0.9800 . ? 
C5' H5'B 0.9800 . ? 
C5' H5'C 0.9800 . ? 
C6' H6'A 0.9800 . ? 
C6' H6'B 0.9800 . ? 
C6' H6'C 0.9800 . ? 
N2' C22' 1.431(14) . ? 
C22' C27' 1.371(16) . ? 
C22' C23' 1.384(15) . ? 
C23' C24' 1.382(16) . ? 
C23' H23B 0.9500 . ? 
C24' C25' 1.396(18) . ? 
C24' H24B 0.9500 . ? 
C25' C26' 1.384(16) . ? 
C25' C28' 1.514(15) . ? 
C26' C27' 1.387(15) . ? 
C26' H26B 0.9500 . ? 
C27' H27B 0.9500 . ? 
C28' H28D 0.9800 . ? 
C28' H28E 0.9800 . ? 
C28' H28F 0.9800 . ? 
Si3' N3' 1.747(11) . ? 
Si3' C8' 1.869(17) . ? 
Si3' C7' 1.86(2) . ? 
C7' H7'A 0.9800 . ? 
C7' H7'B 0.9800 . ? 
C7' H7'C 0.9800 . ? 
C8' H8'A 0.9800 . ? 
C8' H8'B 0.9800 . ? 
C8' H8'C 0.9800 . ? 
N3' C29' 1.432(15) . ? 
C29' C34' 1.366(15) . ? 
C29' C30' 1.385(16) . ? 
C30' C31' 1.372(15) . ? 
C30' H30B 0.9500 . ? 
C31' C32' 1.370(16) . ? 
C31' H31B 0.9500 . ? 
C32' C33' 1.378(16) . ? 
C32' C35' 1.516(15) . ? 
C33' C34' 1.376(15) . ? 
C33' H33B 0.9500 . ? 
C34' H34B 0.9500 . ? 
C35' H35D 0.9800 . ? 
C35' H35E 0.9800 . ? 
C35' H35F 0.9800 . ? 
C2 Si5 1.879(3) . ? 
C2 Si4 1.884(3) . ? 
C2 Si6 1.889(3) . ? 
C2 H2A 1.0000 . ? 
Si4 N4 1.757(3) . ? 
Si4 C10 1.870(3) . ? 
Si4 C9 1.873(3) . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 H10A 0.9800 . ? 
C10 H10B 0.9800 . ? 
C10 H10C 0.9800 . ? 
N4 C36 1.431(4) . ? 
C36 C41 1.372(4) . ? 
C36 C37 1.378(4) . ? 
C37 C38 1.387(5) . ? 
C37 H37A 0.9500 . ? 
C38 C39 1.369(5) . ? 
C38 H38A 0.9500 . ? 
C39 C40 1.367(5) . ? 
C39 C42 1.502(4) . ? 
C40 C41 1.385(5) . ? 
C40 H40A 0.9500 . ? 
C41 H41A 0.9500 . ? 
C42 H42A 0.9800 . ? 
C42 H42B 0.9800 . ? 
C42 H42C 0.9800 . ? 
Si5 N5 1.755(2) . ? 
Si5 C12 1.869(3) . ? 
Si5 C11 1.872(3) . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C12 H12A 0.9800 . ? 
C12 H12B 0.9800 . ? 
C12 H12C 0.9800 . ? 
N5 C43 1.428(4) . ? 
C43 C48 1.382(4) . ? 
C43 C44 1.393(4) . ? 
C44 C45 1.390(4) . ? 
C44 H44A 0.9500 . ? 
C45 C46 1.375(5) . ? 
C45 H45A 0.9500 . ? 
C46 C47 1.376(5) . ? 
C46 C49 1.505(5) . ? 
C47 C48 1.381(4) . ? 
C47 H47A 0.9500 . ? 
C48 H48A 0.9500 . ? 
C49 H49A 0.9800 . ? 
C49 H49B 0.9800 . ? 
C49 H49C 0.9800 . ? 
Si6 N6 1.758(2) . ? 
Si6 C13 1.866(3) . ? 
Si6 C14 1.869(3) . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
N6 C50 1.438(4) . ? 
C50 C51 1.378(4) . ? 
C50 C55 1.390(4) . ? 
C51 C52 1.398(4) . ? 
C51 H51A 0.9500 . ? 
C52 C53 1.377(5) . ? 
C52 H52A 0.9500 . ? 
C53 C54 1.369(6) . ? 
C53 C56 1.516(5) . ? 
C54 C55 1.384(5) . ? 
C54 H54A 0.9500 . ? 
C55 H55A 0.9500 . ? 
C56 H56D 0.9800 . ? 
C56 H56A 0.9800 . ? 
C56 H56B 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 N2' 112.6(4) . . ? 
N1 Zr1 N1' 14.5(4) . . ? 
N2' Zr1 N1' 100.5(5) . . ? 
N1 Zr1 N3' 86.5(3) . . ? 
N2' Zr1 N3' 96.9(5) . . ? 
N1' Zr1 N3' 96.0(6) . . ? 
N1 Zr1 N3 100.39(15) . . ? 
N2' Zr1 N3 83.6(3) . . ? 
N1' Zr1 N3 107.7(5) . . ? 
N3' Zr1 N3 16.3(3) . . ? 
N1 Zr1 N2 100.59(13) . . ? 
N2' Zr1 N2 17.3(3) . . ? 
N1' Zr1 N2 87.1(4) . . ? 
N3' Zr1 N2 109.4(4) . . ? 
N3 Zr1 N2 98.14(13) . . ? 
N1 Zr1 Cl1 121.56(11) . . ? 
N2' Zr1 Cl1 125.8(4) . . ? 
N1' Zr1 Cl1 132.8(4) . . ? 
N3' Zr1 Cl1 87.6(3) . . ? 
N3 Zr1 Cl1 87.69(10) . . ? 
N2 Zr1 Cl1 135.73(9) . . ? 
N1 Zr1 Cl2 99.34(12) . . ? 
N2' Zr1 Cl2 97.2(3) . . ? 
N1' Zr1 Cl2 93.6(5) . . ? 
N3' Zr1 Cl2 161.2(4) . . ? 
N3 Zr1 Cl2 158.22(10) . . ? 
N2 Zr1 Cl2 87.20(9) . . ? 
Cl1 Zr1 Cl2 74.10(3) . . ? 
N1 Zr1 Si2' 94.16(13) . . ? 
N2' Zr1 Si2' 29.2(3) . . ? 
N1' Zr1 Si2' 86.4(4) . . ? 
N3' Zr1 Si2' 73.0(4) . . ? 
N3 Zr1 Si2' 63.66(11) . . ? 
N2 Zr1 Si2' 36.68(11) . . ? 
Cl1 Zr1 Si2' 138.43(6) . . ? 
Cl2 Zr1 Si2' 123.87(6) . . ? 
N1 Zr1 Si3 87.65(12) . . ? 
N2' Zr1 Si3 63.3(3) . . ? 
N1' Zr1 Si3 88.8(4) . . ? 
N3' Zr1 Si3 36.3(4) . . ? 
N3 Zr1 Si3 30.36(10) . . ? 
N2 Zr1 Si3 73.49(9) . . ? 
Cl1 Zr1 Si3 117.71(3) . . ? 
Cl2 Zr1 Si3 160.42(3) . . ? 
Si2' Zr1 Si3 36.83(6) . . ? 
N1 Zr1 Si1 29.18(12) . . ? 
N2' Zr1 Si1 93.2(4) . . ? 
N1' Zr1 Si1 31.4(5) . . ? 
N3' Zr1 Si1 66.4(3) . . ? 
N3 Zr1 Si1 76.60(10) . . ? 
N2 Zr1 Si1 87.44(9) . . ? 
Cl1 Zr1 Si1 136.13(3) . . ? 
Cl2 Zr1 Si1 124.92(3) . . ? 
Si2' Zr1 Si1 68.58(6) . . ? 
Si3 Zr1 Si1 58.79(3) . . ? 
N1 Zr1 Si3' 65.55(13) . . ? 
N2' Zr1 Si3' 86.8(3) . . ? 
N1' Zr1 Si3' 71.1(5) . . ? 
N3' Zr1 Si3' 29.1(3) . . ? 
N3 Zr1 Si3' 36.81(11) . . ? 
N2 Zr1 Si3' 92.77(11) . . ? 
Cl1 Zr1 Si3' 115.41(6) . . ? 
Cl2 Zr1 Si3' 164.64(6) . . ? 
Si2' Zr1 Si3' 57.87(8) . . ? 
Si3 Zr1 Si3' 26.68(6) . . ? 
Si1 Zr1 Si3' 39.81(6) . . ? 
N4 Zr2 N6 100.94(10) . . ? 
N4 Zr2 N5 98.20(9) . . ? 
N6 Zr2 N5 99.07(9) . . ? 
N4 Zr2 Cl2 123.80(7) . . ? 
N6 Zr2 Cl2 133.83(7) . . ? 
N5 Zr2 Cl2 86.33(7) . . ? 
N4 Zr2 Cl1 100.10(7) . . ? 
N6 Zr2 Cl1 88.40(7) . . ? 
N5 Zr2 Cl1 158.52(7) . . ? 
Cl2 Zr2 Cl1 74.19(3) . . ? 
N4 Zr2 Si6 87.49(7) . . ? 
N6 Zr2 Si6 29.78(6) . . ? 
N5 Zr2 Si6 74.81(7) . . ? 
Cl2 Zr2 Si6 145.84(3) . . ? 
Cl1 Zr2 Si6 117.04(3) . . ? 
N4 Zr2 Si5 73.64(7) . . ? 
N6 Zr2 Si5 87.55(7) . . ? 
N5 Zr2 Si5 29.67(6) . . ? 
Cl2 Zr2 Si5 113.67(3) . . ? 
Cl1 Zr2 Si5 171.74(2) . . ? 
Si6 Zr2 Si5 58.11(3) . . ? 
N4 Zr2 Si4 28.93(7) . . ? 
N6 Zr2 Si4 76.37(7) . . ? 
N5 Zr2 Si4 87.19(7) . . ? 
Cl2 Zr2 Si4 149.78(3) . . ? 
Cl1 Zr2 Si4 114.20(3) . . ? 
Si6 Zr2 Si4 58.71(2) . . ? 
Si5 Zr2 Si4 57.79(2) . . ? 
Zr1 Cl1 Zr2 105.18(3) . . ? 
Zr2 Cl2 Zr1 105.60(3) . . ? 
Si1' C1 Si3 146.5(2) . . ? 
Si1' C1 Si2' 116.9(2) . . ? 
Si3 C1 Si2' 64.99(14) . . ? 
Si1' C1 Si1 43.56(13) . . ? 
Si3 C1 Si1 113.62(16) . . ? 
Si2' C1 Si1 144.53(19) . . ? 
Si1' C1 Si2 71.62(15) . . ? 
Si3 C1 Si2 111.39(15) . . ? 
Si2' C1 Si2 48.05(13) . . ? 
Si1 C1 Si2 112.38(15) . . ? 
Si1' C1 Si3' 112.4(2) . . ? 
Si3 C1 Si3' 46.13(12) . . ? 
Si2' C1 Si3' 109.2(2) . . ? 
Si1 C1 Si3' 70.18(14) . . ? 
Si2 C1 Si3' 146.00(18) . . ? 
Si1' C1 H1A 104.4 . . ? 
Si3 C1 H1A 106.3 . . ? 
Si2' C1 H1A 107.9 . . ? 
Si1 C1 H1A 106.3 . . ? 
Si2 C1 H1A 106.3 . . ? 
Si3' C1 H1A 105.1 . . ? 
N1 Si1 C4 113.0(7) . . ? 
N1 Si1 C3 109.0(3) . . ? 
C4 Si1 C3 104.3(6) . . ? 
N1 Si1 C1 103.61(17) . . ? 
C4 Si1 C1 112.7(6) . . ? 
C3 Si1 C1 114.5(2) . . ? 
N1 Si1 Zr1 34.21(16) . . ? 
C4 Si1 Zr1 138.7(6) . . ? 
C3 Si1 Zr1 110.4(3) . . ? 
C1 Si1 Zr1 72.22(9) . . ? 
C15 N1 Si1 119.2(5) . . ? 
C15 N1 Zr1 123.8(5) . . ? 
Si1 N1 Zr1 116.6(2) . . ? 
C20 C15 C16 118.0(5) . . ? 
C20 C15 N1 120.6(5) . . ? 
C16 C15 N1 121.1(5) . . ? 
C17 C16 C15 120.5(5) . . ? 
C17 C16 H16A 119.8 . . ? 
C15 C16 H16A 119.8 . . ? 
C18 C17 C16 121.7(5) . . ? 
C18 C17 H17A 119.2 . . ? 
C16 C17 H17A 119.2 . . ? 
C17 C18 C19 117.5(5) . . ? 
C17 C18 C21 122.6(7) . . ? 
C19 C18 C21 119.6(7) . . ? 
C20 C19 C18 120.9(7) . . ? 
C20 C19 H19A 119.6 . . ? 
C18 C19 H19A 119.6 . . ? 
C15 C20 C19 121.2(6) . . ? 
C15 C20 H20A 119.4 . . ? 
C19 C20 H20A 119.4 . . ? 
N2 Si2 C6 110.7(5) . . ? 
N2 Si2 C5 112.8(2) . . ? 
C6 Si2 C5 105.8(4) . . ? 
N2 Si2 C1 102.58(15) . . ? 
C6 Si2 C1 112.1(5) . . ? 
C5 Si2 C1 113.05(18) . . ? 
N2 Si2 Zr1 35.28(12) . . ? 
C6 Si2 Zr1 137.9(4) . . ? 
C5 Si2 Zr1 111.02(19) . . ? 
C1 Si2 Zr1 71.15(9) . . ? 
C22 N2 Si2 120.5(4) . . ? 
C22 N2 Zr1 124.0(4) . . ? 
Si2 N2 Zr1 115.52(18) . . ? 
C27 C22 C23 117.1(5) . . ? 
C27 C22 N2 121.0(4) . . ? 
C23 C22 N2 122.0(4) . . ? 
C24 C23 C22 121.6(5) . . ? 
C24 C23 H23A 119.2 . . ? 
C22 C23 H23A 119.2 . . ? 
C23 C24 C25 121.3(6) . . ? 
C23 C24 H24A 119.4 . . ? 
C25 C24 H24A 119.4 . . ? 
C26 C25 C24 117.1(6) . . ? 
C26 C25 C28 122.0(7) . . ? 
C24 C25 C28 120.8(9) . . ? 
C25 C26 C27 121.8(7) . . ? 
C25 C26 H26A 119.1 . . ? 
C27 C26 H26A 119.1 . . ? 
C22 C27 C26 121.2(6) . . ? 
C22 C27 H27A 119.4 . . ? 
C26 C27 H27A 119.4 . . ? 
N3 Si3 C8 112.9(5) . . ? 
N3 Si3 C1 105.66(16) . . ? 
C8 Si3 C1 109.6(5) . . ? 
N3 Si3 C7 108.7(4) . . ? 
C8 Si3 C7 105.1(4) . . ? 
C1 Si3 C7 115.1(3) . . ? 
N3 Si3 Zr1 36.29(13) . . ? 
C8 Si3 Zr1 139.8(4) . . ? 
C1 Si3 Zr1 72.78(9) . . ? 
C7 Si3 Zr1 109.9(3) . . ? 
C29 N3 Si3 113.4(5) . . ? 
C29 N3 Zr1 132.7(5) . . ? 
Si3 N3 Zr1 113.3(2) . . ? 
C34 C29 C30 117.3(4) . . ? 
C34 C29 N3 120.1(4) . . ? 
C30 C29 N3 122.6(4) . . ? 
C31 C30 C29 120.5(5) . . ? 
C31 C30 H30A 119.8 . . ? 
C29 C30 H30A 119.8 . . ? 
C32 C31 C30 121.3(6) . . ? 
C32 C31 H31A 119.4 . . ? 
C30 C31 H31A 119.4 . . ? 
C31 C32 C33 117.4(5) . . ? 
C31 C32 C35 121.8(6) . . ? 
C33 C32 C35 120.8(6) . . ? 
C34 C33 C32 122.0(5) . . ? 
C34 C33 H33A 119.0 . . ? 
C32 C33 H33A 119.0 . . ? 
C33 C34 C29 121.4(5) . . ? 
C33 C34 H34A 119.3 . . ? 
C29 C34 H34A 119.3 . . ? 
N1' Si1' C1 100.7(6) . . ? 
N1' Si1' C4' 110.8(9) . . ? 
C1 Si1' C4' 114.3(7) . . ? 
N1' Si1' C3' 109.9(19) . . ? 
C1 Si1' C3' 120(2) . . ? 
C4' Si1' C3' 101.8(19) . . ? 
C15' N1' Si1' 117.0(16) . . ? 
C15' N1' Zr1 123.9(16) . . ? 
Si1' N1' Zr1 119.0(9) . . ? 
C20' C15' C16' 117.4(18) . . ? 
C20' C15' N1' 117(2) . . ? 
C16' C15' N1' 121.9(19) . . ? 
C15' C16' C17' 119.8(18) . . ? 
C15' C16' H16B 120.1 . . ? 
C17' C16' H16B 120.1 . . ? 
C18' C17' C16' 122.7(19) . . ? 
C18' C17' H17B 118.7 . . ? 
C16' C17' H17B 118.7 . . ? 
C17' C18' C19' 116.2(19) . . ? 
C17' C18' C21' 123(2) . . ? 
C19' C18' C21' 119(2) . . ? 
C18' C19' C20' 120(2) . . ? 
C18' C19' H19B 119.9 . . ? 
C20' C19' H19B 119.9 . . ? 
C15' C20' C19' 121(2) . . ? 
C15' C20' H20B 119.7 . . ? 
C19' C20' H20B 119.7 . . ? 
N2' Si2' C6' 108.5(13) . . ? 
N2' Si2' C5' 114.0(16) . . ? 
C6' Si2' C5' 104.0(17) . . ? 
N2' Si2' C1 102.0(5) . . ? 
C6' Si2' C1 117.5(12) . . ? 
C5' Si2' C1 111.3(17) . . ? 
N2' Si2' Zr1 32.7(5) . . ? 
C6' Si2' Zr1 109.2(13) . . ? 
C5' Si2' Zr1 139.4(15) . . ? 
C1 Si2' Zr1 72.93(13) . . ? 
C22' N2' Si2' 116.4(15) . . ? 
C22' N2' Zr1 125.4(15) . . ? 
Si2' N2' Zr1 118.1(7) . . ? 
C27' C22' N2' 119.2(18) . . ? 
C27' C22' C23' 118.3(16) . . ? 
N2' C22' C23' 122.5(17) . . ? 
C24' C23' C22' 120.3(18) . . ? 
C24' C23' H23B 119.8 . . ? 
C22' C23' H23B 119.8 . . ? 
C23' C24' C25' 121(2) . . ? 
C23' C24' H24B 119.3 . . ? 
C25' C24' H24B 119.3 . . ? 
C26' C25' C24' 117.5(19) . . ? 
C26' C25' C28' 121(2) . . ? 
C24' C25' C28' 122(2) . . ? 
C25' C26' C27' 120.4(19) . . ? 
C25' C26' H26B 119.8 . . ? 
C27' C26' H26B 119.8 . . ? 
C22' C27' C26' 121.7(19) . . ? 
C22' C27' H27B 119.2 . . ? 
C26' C27' H27B 119.2 . . ? 
N3' Si3' C8' 111.3(11) . . ? 
N3' Si3' C7' 112.9(17) . . ? 
C8' Si3' C7' 104.7(15) . . ? 
N3' Si3' C1 102.5(5) . . ? 
C8' Si3' C1 112.2(11) . . ? 
C7' Si3' C1 113.5(18) . . ? 
N3' Si3' Zr1 35.4(5) . . ? 
C8' Si3' Zr1 108.7(9) . . ? 
C7' Si3' Zr1 141.2(15) . . ? 
C1 Si3' Zr1 71.07(12) . . ? 
C29' N3' Si3' 115.3(16) . . ? 
C29' N3' Zr1 128.4(15) . . ? 
Si3' N3' Zr1 115.6(7) . . ? 
C34' C29' C30' 117.4(15) . . ? 
C34' C29' N3' 126.7(18) . . ? 
C30' C29' N3' 115.9(17) . . ? 
C31' C30' C29' 120.5(18) . . ? 
C31' C30' H30B 119.7 . . ? 
C29' C30' H30B 119.7 . . ? 
C32' C31' C30' 122.6(18) . . ? 
C32' C31' H31B 118.7 . . ? 
C30' C31' H31B 118.7 . . ? 
C31' C32' C33' 116.2(16) . . ? 
C31' C32' C35' 120.6(19) . . ? 
C33' C32' C35' 123.3(19) . . ? 
C34' C33' C32' 121.8(18) . . ? 
C34' C33' H33B 119.1 . . ? 
C32' C33' H33B 119.1 . . ? 
C33' C34' C29' 121.3(18) . . ? 
C33' C34' H34B 119.4 . . ? 
C29' C34' H34B 119.4 . . ? 
Si5 C2 Si4 112.11(15) . . ? 
Si5 C2 Si6 112.13(14) . . ? 
Si4 C2 Si6 113.80(15) . . ? 
Si5 C2 H2A 106.0 . . ? 
Si4 C2 H2A 106.0 . . ? 
Si6 C2 H2A 106.0 . . ? 
N4 Si4 C10 110.84(14) . . ? 
N4 Si4 C9 111.59(14) . . ? 
C10 Si4 C9 105.36(16) . . ? 
N4 Si4 C2 101.99(12) . . ? 
C10 Si4 C2 113.43(14) . . ? 
C9 Si4 C2 113.80(15) . . ? 
N4 Si4 Zr2 34.04(8) . . ? 
C10 Si4 Zr2 137.58(12) . . ? 
C9 Si4 Zr2 110.47(11) . . ? 
C2 Si4 Zr2 71.58(9) . . ? 
Si4 C9 H9A 109.5 . . ? 
Si4 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
Si4 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
Si4 C10 H10A 109.5 . . ? 
Si4 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
Si4 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
C36 N4 Si4 118.46(19) . . ? 
C36 N4 Zr2 124.50(19) . . ? 
Si4 N4 Zr2 117.03(12) . . ? 
C41 C36 C37 117.3(3) . . ? 
C41 C36 N4 121.5(3) . . ? 
C37 C36 N4 121.2(3) . . ? 
C36 C37 C38 120.8(3) . . ? 
C36 C37 H37A 119.6 . . ? 
C38 C37 H37A 119.6 . . ? 
C39 C38 C37 121.9(3) . . ? 
C39 C38 H38A 119.1 . . ? 
C37 C38 H38A 119.1 . . ? 
C40 C39 C38 117.0(3) . . ? 
C40 C39 C42 122.2(3) . . ? 
C38 C39 C42 120.7(3) . . ? 
C39 C40 C41 121.8(3) . . ? 
C39 C40 H40A 119.1 . . ? 
C41 C40 H40A 119.1 . . ? 
C36 C41 C40 121.2(3) . . ? 
C36 C41 H41A 119.4 . . ? 
C40 C41 H41A 119.4 . . ? 
C39 C42 H42A 109.5 . . ? 
C39 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
C39 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
N5 Si5 C12 110.39(13) . . ? 
N5 Si5 C11 112.13(13) . . ? 
C12 Si5 C11 106.16(15) . . ? 
N5 Si5 C2 104.15(12) . . ? 
C12 Si5 C2 110.90(14) . . ? 
C11 Si5 C2 113.19(14) . . ? 
N5 Si5 Zr2 35.84(8) . . ? 
C12 Si5 Zr2 137.19(11) . . ? 
C11 Si5 Zr2 111.56(10) . . ? 
C2 Si5 Zr2 71.86(9) . . ? 
Si5 C11 H11A 109.5 . . ? 
Si5 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
Si5 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
Si5 C12 H12A 109.5 . . ? 
Si5 C12 H12B 109.5 . . ? 
H12A C12 H12B 109.5 . . ? 
Si5 C12 H12C 109.5 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
C43 N5 Si5 115.12(18) . . ? 
C43 N5 Zr2 130.39(17) . . ? 
Si5 N5 Zr2 114.49(12) . . ? 
C48 C43 C44 117.5(3) . . ? 
C48 C43 N5 121.8(3) . . ? 
C44 C43 N5 120.7(3) . . ? 
C45 C44 C43 120.5(3) . . ? 
C45 C44 H44A 119.7 . . ? 
C43 C44 H44A 119.7 . . ? 
C46 C45 C44 121.4(3) . . ? 
C46 C45 H45A 119.3 . . ? 
C44 C45 H45A 119.3 . . ? 
C45 C46 C47 117.9(3) . . ? 
C45 C46 C49 121.3(3) . . ? 
C47 C46 C49 120.7(3) . . ? 
C46 C47 C48 121.3(3) . . ? 
C46 C47 H47A 119.3 . . ? 
C48 C47 H47A 119.3 . . ? 
C47 C48 C43 121.3(3) . . ? 
C47 C48 H48A 119.3 . . ? 
C43 C48 H48A 119.3 . . ? 
C46 C49 H49A 109.5 . . ? 
C46 C49 H49B 109.5 . . ? 
H49A C49 H49B 109.5 . . ? 
C46 C49 H49C 109.5 . . ? 
H49A C49 H49C 109.5 . . ? 
H49B C49 H49C 109.5 . . ? 
N6 Si6 C13 109.28(13) . . ? 
N6 Si6 C14 112.61(14) . . ? 
C13 Si6 C14 104.85(15) . . ? 
N6 Si6 C2 104.30(12) . . ? 
C13 Si6 C2 114.90(14) . . ? 
C14 Si6 C2 111.10(14) . . ? 
N6 Si6 Zr2 35.35(8) . . ? 
C13 Si6 Zr2 110.41(11) . . ? 
C14 Si6 Zr2 138.94(11) . . ? 
C2 Si6 Zr2 72.14(9) . . ? 
Si6 C13 H13A 109.5 . . ? 
Si6 C13 H13B 109.5 . . ? 
H13A C13 H13B 109.5 . . ? 
Si6 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
Si6 C14 H14A 109.5 . . ? 
Si6 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
Si6 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C50 N6 Si6 115.69(18) . . ? 
C50 N6 Zr2 129.09(18) . . ? 
Si6 N6 Zr2 114.87(12) . . ? 
C51 C50 C55 117.9(3) . . ? 
C51 C50 N6 120.8(3) . . ? 
C55 C50 N6 121.3(3) . . ? 
C50 C51 C52 120.6(3) . . ? 
C50 C51 H51A 119.7 . . ? 
C52 C51 H51A 119.7 . . ? 
C53 C52 C51 121.5(3) . . ? 
C53 C52 H52A 119.2 . . ? 
C51 C52 H52A 119.2 . . ? 
C54 C53 C52 117.2(3) . . ? 
C54 C53 C56 121.3(4) . . ? 
C52 C53 C56 121.5(4) . . ? 
C53 C54 C55 122.3(4) . . ? 
C53 C54 H54A 118.8 . . ? 
C55 C54 H54A 118.8 . . ? 
C54 C55 C50 120.4(3) . . ? 
C54 C55 H55A 119.8 . . ? 
C50 C55 H55A 119.8 . . ? 
C53 C56 H56D 109.5 . . ? 
C53 C56 H56A 109.5 . . ? 
H56D C56 H56A 109.5 . . ? 
C53 C56 H56B 109.5 . . ? 
H56D C56 H56B 109.5 . . ? 
H56A C56 H56B 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 
N1 Zr1 Cl1 Zr2 -98.63(13) . . . . ? 
N2' Zr1 Cl1 Zr2 80.1(4) . . . . ? 
N1' Zr1 Cl1 Zr2 -87.2(6) . . . . ? 
N3' Zr1 Cl1 Zr2 176.9(3) . . . . ? 
N3 Zr1 Cl1 Zr2 160.59(9) . . . . ? 
N2 Zr1 Cl1 Zr2 61.28(14) . . . . ? 
Cl2 Zr1 Cl1 Zr2 -7.31(3) . . . . ? 
Si2' Zr1 Cl1 Zr2 116.20(9) . . . . ? 
Si3 Zr1 Cl1 Zr2 155.81(3) . . . . ? 
Si1 Zr1 Cl1 Zr2 -131.54(4) . . . . ? 
Si3' Zr1 Cl1 Zr2 -174.40(6) . . . . ? 
N4 Zr2 Cl1 Zr1 129.98(7) . . . . ? 
N6 Zr2 Cl1 Zr1 -129.19(7) . . . . ? 
N5 Zr2 Cl1 Zr1 -18.09(19) . . . . ? 
Cl2 Zr2 Cl1 Zr1 7.52(3) . . . . ? 
Si6 Zr2 Cl1 Zr1 -137.67(3) . . . . ? 
Si5 Zr2 Cl1 Zr1 170.12(16) . . . . ? 
Si4 Zr2 Cl1 Zr1 156.53(3) . . . . ? 
N4 Zr2 Cl2 Zr1 -99.06(8) . . . . ? 
N6 Zr2 Cl2 Zr1 64.47(10) . . . . ? 
N5 Zr2 Cl2 Zr1 163.52(7) . . . . ? 
Cl1 Zr2 Cl2 Zr1 -7.35(3) . . . . ? 
Si6 Zr2 Cl2 Zr1 107.74(4) . . . . ? 
Si5 Zr2 Cl2 Zr1 175.33(2) . . . . ? 
Si4 Zr2 Cl2 Zr1 -118.46(4) . . . . ? 
N1 Zr1 Cl2 Zr2 127.86(10) . . . . ? 
N2' Zr1 Cl2 Zr2 -117.7(4) . . . . ? 
N1' Zr1 Cl2 Zr2 141.2(4) . . . . ? 
N3' Zr1 Cl2 Zr2 20.8(10) . . . . ? 
N3 Zr1 Cl2 Zr2 -26.8(3) . . . . ? 
N2 Zr1 Cl2 Zr2 -131.86(10) . . . . ? 
Cl1 Zr1 Cl2 Zr2 7.55(3) . . . . ? 
Si2' Zr1 Cl2 Zr2 -130.67(7) . . . . ? 
Si3 Zr1 Cl2 Zr2 -122.37(8) . . . . ? 
Si1 Zr1 Cl2 Zr2 143.22(3) . . . . ? 
Si3' Zr1 Cl2 Zr2 137.9(2) . . . . ? 
Si1' C1 Si1 N1 -73.0(2) . . . . ? 
Si3 C1 Si1 N1 76.5(2) . . . . ? 
Si2' C1 Si1 N1 -3.1(4) . . . . ? 
Si2 C1 Si1 N1 -51.2(2) . . . . ? 
Si3' C1 Si1 N1 92.41(18) . . . . ? 
Si1' C1 Si1 C4 49.4(7) . . . . ? 
Si3 C1 Si1 C4 -161.1(7) . . . . ? 
Si2' C1 Si1 C4 119.4(8) . . . . ? 
Si2 C1 Si1 C4 71.3(7) . . . . ? 
Si3' C1 Si1 C4 -145.2(7) . . . . ? 
Si1' C1 Si1 C3 168.3(3) . . . . ? 
Si3 C1 Si1 C3 -42.2(3) . . . . ? 
Si2' C1 Si1 C3 -121.7(4) . . . . ? 
Si2 C1 Si1 C3 -169.8(3) . . . . ? 
Si3' C1 Si1 C3 -26.2(3) . . . . ? 
Si1' C1 Si1 Zr1 -86.78(15) . . . . ? 
Si3 C1 Si1 Zr1 62.71(12) . . . . ? 
Si2' C1 Si1 Zr1 -16.8(3) . . . . ? 
Si2 C1 Si1 Zr1 -64.92(13) . . . . ? 
Si3' C1 Si1 Zr1 78.65(11) . . . . ? 
N2' Zr1 Si1 N1 -133.5(4) . . . . ? 
N1' Zr1 Si1 N1 -28.6(8) . . . . ? 
N3' Zr1 Si1 N1 130.3(4) . . . . ? 
N3 Zr1 Si1 N1 143.8(2) . . . . ? 
N2 Zr1 Si1 N1 -117.2(2) . . . . ? 
Cl1 Zr1 Si1 N1 71.7(2) . . . . ? 
Cl2 Zr1 Si1 N1 -32.4(2) . . . . ? 
Si2' Zr1 Si1 N1 -149.6(2) . . . . ? 
Si3 Zr1 Si1 N1 170.6(2) . . . . ? 
Si3' Zr1 Si1 N1 145.4(2) . . . . ? 
N1 Zr1 Si1 C4 51.3(9) . . . . ? 
N2' Zr1 Si1 C4 -82.2(9) . . . . ? 
N1' Zr1 Si1 C4 22.7(11) . . . . ? 
N3' Zr1 Si1 C4 -178.3(9) . . . . ? 
N3 Zr1 Si1 C4 -164.9(9) . . . . ? 
N2 Zr1 Si1 C4 -65.9(9) . . . . ? 
Cl1 Zr1 Si1 C4 123.1(9) . . . . ? 
Cl2 Zr1 Si1 C4 18.9(9) . . . . ? 
Si2' Zr1 Si1 C4 -98.2(9) . . . . ? 
Si3 Zr1 Si1 C4 -138.1(9) . . . . ? 
Si3' Zr1 Si1 C4 -163.3(9) . . . . ? 
N1 Zr1 Si1 C3 -94.1(3) . . . . ? 
N2' Zr1 Si1 C3 132.4(4) . . . . ? 
N1' Zr1 Si1 C3 -122.7(8) . . . . ? 
N3' Zr1 Si1 C3 36.2(4) . . . . ? 
N3 Zr1 Si1 C3 49.7(2) . . . . ? 
N2 Zr1 Si1 C3 148.7(2) . . . . ? 
Cl1 Zr1 Si1 C3 -22.4(2) . . . . ? 
Cl2 Zr1 Si1 C3 -126.5(2) . . . . ? 
Si2' Zr1 Si1 C3 116.3(2) . . . . ? 
Si3 Zr1 Si1 C3 76.5(2) . . . . ? 
Si3' Zr1 Si1 C3 51.3(2) . . . . ? 
N1 Zr1 Si1 C1 155.7(2) . . . . ? 
N2' Zr1 Si1 C1 22.2(4) . . . . ? 
N1' Zr1 Si1 C1 127.1(7) . . . . ? 
N3' Zr1 Si1 C1 -74.0(4) . . . . ? 
N3 Zr1 Si1 C1 -60.50(14) . . . . ? 
N2 Zr1 Si1 C1 38.49(14) . . . . ? 
Cl1 Zr1 Si1 C1 -132.59(10) . . . . ? 
Cl2 Zr1 Si1 C1 123.29(10) . . . . ? 
Si2' Zr1 Si1 C1 6.15(12) . . . . ? 
Si3 Zr1 Si1 C1 -33.72(10) . . . . ? 
Si3' Zr1 Si1 C1 -58.92(13) . . . . ? 
C4 Si1 N1 C15 40.6(6) . . . . ? 
C3 Si1 N1 C15 -74.9(4) . . . . ? 
C1 Si1 N1 C15 162.8(4) . . . . ? 
Zr1 Si1 N1 C15 -173.4(5) . . . . ? 
C4 Si1 N1 Zr1 -146.0(5) . . . . ? 
C3 Si1 N1 Zr1 98.6(2) . . . . ? 
C1 Si1 N1 Zr1 -23.8(2) . . . . ? 
N2' Zr1 N1 C15 -135.3(5) . . . . ? 
N1' Zr1 N1 C15 -101(2) . . . . ? 
N3' Zr1 N1 C15 128.7(6) . . . . ? 
N3 Zr1 N1 C15 137.4(4) . . . . ? 
N2 Zr1 N1 C15 -122.2(4) . . . . ? 
Cl1 Zr1 N1 C15 43.7(5) . . . . ? 
Cl2 Zr1 N1 C15 -33.3(4) . . . . ? 
Si2' Zr1 N1 C15 -158.7(4) . . . . ? 
Si3 Zr1 N1 C15 165.0(4) . . . . ? 
Si1 Zr1 N1 C15 173.1(5) . . . . ? 
Si3' Zr1 N1 C15 149.6(5) . . . . ? 
N2' Zr1 N1 Si1 51.6(4) . . . . ? 
N1' Zr1 N1 Si1 86(2) . . . . ? 
N3' Zr1 N1 Si1 -44.4(4) . . . . ? 
N3 Zr1 N1 Si1 -35.7(2) . . . . ? 
N2 Zr1 N1 Si1 64.7(2) . . . . ? 
Cl1 Zr1 N1 Si1 -129.45(15) . . . . ? 
Cl2 Zr1 N1 Si1 153.54(17) . . . . ? 
Si2' Zr1 N1 Si1 28.22(19) . . . . ? 
Si3 Zr1 N1 Si1 -8.06(18) . . . . ? 
Si3' Zr1 N1 Si1 -23.55(16) . . . . ? 
Si1 N1 C15 C20 -85.8(13) . . . . ? 
Zr1 N1 C15 C20 101.3(12) . . . . ? 
Si1 N1 C15 C16 87.4(8) . . . . ? 
Zr1 N1 C15 C16 -85.5(11) . . . . ? 
C20 C15 C16 C17 -3.0(16) . . . . ? 
N1 C15 C16 C17 -176.3(7) . . . . ? 
C15 C16 C17 C18 2.5(14) . . . . ? 
C16 C17 C18 C19 -3.1(18) . . . . ? 
C16 C17 C18 C21 -177.6(16) . . . . ? 
C17 C18 C19 C20 4(2) . . . . ? 
C21 C18 C19 C20 178.8(19) . . . . ? 
C16 C15 C20 C19 4(2) . . . . ? 
N1 C15 C20 C19 177.5(14) . . . . ? 
C18 C19 C20 C15 -5(3) . . . . ? 
Si1' C1 Si2 N2 96.15(18) . . . . ? 
Si3 C1 Si2 N2 -48.3(2) . . . . ? 
Si2' C1 Si2 N2 -64.04(19) . . . . ? 
Si1 C1 Si2 N2 80.46(19) . . . . ? 
Si3' C1 Si2 N2 -6.9(4) . . . . ? 
Si1' C1 Si2 C6 -145.1(4) . . . . ? 
Si3 C1 Si2 C6 70.4(5) . . . . ? 
Si2' C1 Si2 C6 54.7(4) . . . . ? 
Si1 C1 Si2 C6 -160.8(4) . . . . ? 
Si3' C1 Si2 C6 111.8(5) . . . . ? 
Si1' C1 Si2 C5 -25.6(3) . . . . ? 
Si3 C1 Si2 C5 -170.1(2) . . . . ? 
Si2' C1 Si2 C5 174.2(3) . . . . ? 
Si1 C1 Si2 C5 -41.3(3) . . . . ? 
Si3' C1 Si2 C5 -128.7(4) . . . . ? 
Si1' C1 Si2 Zr1 79.89(13) . . . . ? 
Si3 C1 Si2 Zr1 -64.59(13) . . . . ? 
Si2' C1 Si2 Zr1 -80.29(14) . . . . ? 
Si1 C1 Si2 Zr1 64.21(13) . . . . ? 
Si3' C1 Si2 Zr1 -23.2(3) . . . . ? 
N1 Zr1 Si2 N2 147.4(2) . . . . ? 
N2' Zr1 Si2 N2 -28.8(6) . . . . ? 
N1' Zr1 Si2 N2 137.7(6) . . . . ? 
N3' Zr1 Si2 N2 -126.9(4) . . . . ? 
N3 Zr1 Si2 N2 -111.3(2) . . . . ? 
Cl1 Zr1 Si2 N2 -36.6(2) . . . . ? 
Cl2 Zr1 Si2 N2 51.6(2) . . . . ? 
Si2' Zr1 Si2 N2 -82.6(2) . . . . ? 
Si3 Zr1 Si2 N2 -116.3(2) . . . . ? 
Si1 Zr1 Si2 N2 173.0(2) . . . . ? 
Si3' Zr1 Si2 N2 -143.7(2) . . . . ? 
N1 Zr1 Si2 C6 -163.3(7) . . . . ? 
N2' Zr1 Si2 C6 20.6(9) . . . . ? 
N1' Zr1 Si2 C6 -172.9(9) . . . . ? 
N3' Zr1 Si2 C6 -77.5(8) . . . . ? 
N3 Zr1 Si2 C6 -61.9(7) . . . . ? 
N2 Zr1 Si2 C6 49.4(7) . . . . ? 
Cl1 Zr1 Si2 C6 12.7(7) . . . . ? 
Cl2 Zr1 Si2 C6 100.9(7) . . . . ? 
Si2' Zr1 Si2 C6 -33.2(7) . . . . ? 
Si3 Zr1 Si2 C6 -66.9(7) . . . . ? 
Si1 Zr1 Si2 C6 -137.6(7) . . . . ? 
Si3' Zr1 Si2 C6 -94.3(7) . . . . ? 
N1 Zr1 Si2 C5 47.3(2) . . . . ? 
N2' Zr1 Si2 C5 -128.8(6) . . . . ? 
N1' Zr1 Si2 C5 37.7(5) . . . . ? 
N3' Zr1 Si2 C5 133.1(4) . . . . ? 
N3 Zr1 Si2 C5 148.7(2) . . . . ? 
N2 Zr1 Si2 C5 -100.0(3) . . . . ? 
Cl1 Zr1 Si2 C5 -136.69(19) . . . . ? 
Cl2 Zr1 Si2 C5 -48.47(18) . . . . ? 
Si2' Zr1 Si2 C5 177.4(2) . . . . ? 
Si3 Zr1 Si2 C5 143.66(18) . . . . ? 
Si1 Zr1 Si2 C5 72.98(18) . . . . ? 
Si3' Zr1 Si2 C5 116.27(19) . . . . ? 
N1 Zr1 Si2 C1 -60.86(15) . . . . ? 
N2' Zr1 Si2 C1 123.0(6) . . . . ? 
N1' Zr1 Si2 C1 -70.5(5) . . . . ? 
N3' Zr1 Si2 C1 24.9(3) . . . . ? 
N3 Zr1 Si2 C1 40.47(13) . . . . ? 
N2 Zr1 Si2 C1 151.8(2) . . . . ? 
Cl1 Zr1 Si2 C1 115.13(12) . . . . ? 
Cl2 Zr1 Si2 C1 -156.65(10) . . . . ? 
Si2' Zr1 Si2 C1 69.17(15) . . . . ? 
Si3 Zr1 Si2 C1 35.47(10) . . . . ? 
Si1 Zr1 Si2 C1 -35.21(10) . . . . ? 
Si3' Zr1 Si2 C1 8.08(11) . . . . ? 
C6 Si2 N2 C22 33.0(5) . . . . ? 
C5 Si2 N2 C22 -85.3(4) . . . . ? 
C1 Si2 N2 C22 152.7(3) . . . . ? 
Zr1 Si2 N2 C22 -180.0(5) . . . . ? 
C6 Si2 N2 Zr1 -147.0(4) . . . . ? 
C5 Si2 N2 Zr1 94.6(2) . . . . ? 
C1 Si2 N2 Zr1 -27.3(2) . . . . ? 
N1 Zr1 N2 C22 147.8(4) . . . . ? 
N2' Zr1 N2 C22 -76.6(13) . . . . ? 
N1' Zr1 N2 C22 142.6(6) . . . . ? 
N3' Zr1 N2 C22 -122.1(5) . . . . ? 
N3 Zr1 N2 C22 -109.9(4) . . . . ? 
Cl1 Zr1 N2 C22 -14.8(4) . . . . ? 
Cl2 Zr1 N2 C22 48.9(3) . . . . ? 
Si2' Zr1 N2 C22 -129.5(4) . . . . ? 
Si3 Zr1 N2 C22 -127.8(4) . . . . ? 
Si1 Zr1 N2 C22 174.0(4) . . . . ? 
Si3' Zr1 N2 C22 -146.5(4) . . . . ? 
N1 Zr1 N2 Si2 -32.1(2) . . . . ? 
N2' Zr1 N2 Si2 103.4(13) . . . . ? 
N1' Zr1 N2 Si2 -37.4(5) . . . . ? 
N3' Zr1 N2 Si2 57.9(4) . . . . ? 
N3 Zr1 N2 Si2 70.1(2) . . . . ? 
Cl1 Zr1 N2 Si2 165.20(9) . . . . ? 
Cl2 Zr1 N2 Si2 -131.10(17) . . . . ? 
Si2' Zr1 N2 Si2 50.55(17) . . . . ? 
Si3 Zr1 N2 Si2 52.20(16) . . . . ? 
Si1 Zr1 N2 Si2 -5.94(17) . . . . ? 
Si3' Zr1 N2 Si2 33.52(18) . . . . ? 
Si2 N2 C22 C27 -133.3(7) . . . . ? 
Zr1 N2 C22 C27 46.7(9) . . . . ? 
Si2 N2 C22 C23 46.2(10) . . . . ? 
Zr1 N2 C22 C23 -133.7(8) . . . . ? 
C27 C22 C23 C24 1.4(16) . . . . ? 
N2 C22 C23 C24 -178.2(10) . . . . ? 
C22 C23 C24 C25 -2(4) . . . . ? 
C23 C24 C25 C26 1(8) . . . . ? 
C23 C24 C25 C28 179(4) . . . . ? 
C24 C25 C26 C27 1(8) . . . . ? 
C28 C25 C26 C27 -177(4) . . . . ? 
C23 C22 C27 C26 0.2(16) . . . . ? 
N2 C22 C27 C26 179.7(11) . . . . ? 
C25 C26 C27 C22 -1(4) . . . . ? 
Si1' C1 Si3 N3 -7.8(4) . . . . ? 
Si2' C1 Si3 N3 93.81(17) . . . . ? 
Si1 C1 Si3 N3 -47.2(2) . . . . ? 
Si2 C1 Si3 N3 80.98(19) . . . . ? 
Si3' C1 Si3 N3 -68.16(18) . . . . ? 
Si1' C1 Si3 C8 114.2(5) . . . . ? 
Si2' C1 Si3 C8 -144.2(4) . . . . ? 
Si1 C1 Si3 C8 74.8(4) . . . . ? 
Si2 C1 Si3 C8 -157.1(4) . . . . ? 
Si3' C1 Si3 C8 53.8(4) . . . . ? 
Si1' C1 Si3 C7 -127.7(5) . . . . ? 
Si2' C1 Si3 C7 -26.1(4) . . . . ? 
Si1 C1 Si3 C7 -167.1(4) . . . . ? 
Si2 C1 Si3 C7 -39.0(4) . . . . ? 
Si3' C1 Si3 C7 171.9(4) . . . . ? 
Si1' C1 Si3 Zr1 -23.4(3) . . . . ? 
Si2' C1 Si3 Zr1 78.21(12) . . . . ? 
Si1 C1 Si3 Zr1 -62.76(12) . . . . ? 
Si2 C1 Si3 Zr1 65.38(12) . . . . ? 
Si3' C1 Si3 Zr1 -83.76(13) . . . . ? 
N1 Zr1 Si3 N3 -115.3(2) . . . . ? 
N2' Zr1 Si3 N3 127.9(4) . . . . ? 
N1' Zr1 Si3 N3 -129.7(4) . . . . ? 
N3' Zr1 Si3 N3 -27.9(5) . . . . ? 
N2 Zr1 Si3 N3 142.9(2) . . . . ? 
Cl1 Zr1 Si3 N3 9.47(18) . . . . ? 
Cl2 Zr1 Si3 N3 133.05(19) . . . . ? 
Si2' Zr1 Si3 N3 144.6(2) . . . . ? 
Si1 Zr1 Si3 N3 -119.87(18) . . . . ? 
Si3' Zr1 Si3 N3 -82.5(2) . . . . ? 
N1 Zr1 Si3 C8 -61.4(7) . . . . ? 
N2' Zr1 Si3 C8 -178.3(8) . . . . ? 
N1' Zr1 Si3 C8 -75.9(8) . . . . ? 
N3' Zr1 Si3 C8 25.9(9) . . . . ? 
N3 Zr1 Si3 C8 53.8(8) . . . . ? 
N2 Zr1 Si3 C8 -163.2(7) . . . . ? 
Cl1 Zr1 Si3 C8 63.3(7) . . . . ? 
Cl2 Zr1 Si3 C8 -173.1(7) . . . . ? 
Si2' Zr1 Si3 C8 -161.6(7) . . . . ? 
Si1 Zr1 Si3 C8 -66.0(7) . . . . ? 
Si3' Zr1 Si3 C8 -28.6(7) . . . . ? 
N1 Zr1 Si3 C1 38.77(14) . . . . ? 
N2' Zr1 Si3 C1 -78.0(4) . . . . ? 
N1' Zr1 Si3 C1 24.3(4) . . . . ? 
N3' Zr1 Si3 C1 126.1(5) . . . . ? 
N3 Zr1 Si3 C1 154.1(2) . . . . ? 
N2 Zr1 Si3 C1 -63.00(14) . . . . ? 
Cl1 Zr1 Si3 C1 163.53(10) . . . . ? 
Cl2 Zr1 Si3 C1 -72.89(13) . . . . ? 
Si2' Zr1 Si3 C1 -61.36(14) . . . . ? 
Si1 Zr1 Si3 C1 34.19(10) . . . . ? 
Si3' Zr1 Si3 C1 71.56(17) . . . . ? 
N1 Zr1 Si3 C7 149.9(3) . . . . ? 
N2' Zr1 Si3 C7 33.1(5) . . . . ? 
N1' Zr1 Si3 C7 135.4(5) . . . . ? 
N3' Zr1 Si3 C7 -122.8(6) . . . . ? 
N3 Zr1 Si3 C7 -94.8(4) . . . . ? 
N2 Zr1 Si3 C7 48.1(3) . . . . ? 
Cl1 Zr1 Si3 C7 -85.4(3) . . . . ? 
Cl2 Zr1 Si3 C7 38.2(3) . . . . ? 
Si2' Zr1 Si3 C7 49.7(3) . . . . ? 
Si1 Zr1 Si3 C7 145.3(3) . . . . ? 
Si3' Zr1 Si3 C7 -177.3(3) . . . . ? 
C8 Si3 N3 C29 42.3(5) . . . . ? 
C1 Si3 N3 C29 162.0(3) . . . . ? 
C7 Si3 N3 C29 -73.9(3) . . . . ? 
Zr1 Si3 N3 C29 -172.2(4) . . . . ? 
C8 Si3 N3 Zr1 -145.5(4) . . . . ? 
C1 Si3 N3 Zr1 -25.7(2) . . . . ? 
C7 Si3 N3 Zr1 98.3(2) . . . . ? 
N1 Zr1 N3 C29 -123.0(4) . . . . ? 
N2' Zr1 N3 C29 125.1(5) . . . . ? 
N1' Zr1 N3 C29 -135.9(5) . . . . ? 
N3' Zr1 N3 C29 -90.6(15) . . . . ? 
N2 Zr1 N3 C29 134.6(4) . . . . ? 
Cl1 Zr1 N3 C29 -1.3(4) . . . . ? 
Cl2 Zr1 N3 C29 31.6(5) . . . . ? 
Si2' Zr1 N3 C29 147.5(4) . . . . ? 
Si3 Zr1 N3 C29 170.3(5) . . . . ? 
Si1 Zr1 N3 C29 -140.0(4) . . . . ? 
Si3' Zr1 N3 C29 -141.7(4) . . . . ? 
N1 Zr1 N3 Si3 66.71(19) . . . . ? 
N2' Zr1 N3 Si3 -45.2(4) . . . . ? 
N1' Zr1 N3 Si3 53.8(4) . . . . ? 
N3' Zr1 N3 Si3 99.1(15) . . . . ? 
N2 Zr1 N3 Si3 -35.71(19) . . . . ? 
Cl1 Zr1 N3 Si3 -171.62(16) . . . . ? 
Cl2 Zr1 N3 Si3 -138.72(18) . . . . ? 
Si2' Zr1 N3 Si3 -22.81(13) . . . . ? 
Si1 Zr1 N3 Si3 49.68(15) . . . . ? 
Si3' Zr1 N3 Si3 47.99(16) . . . . ? 
Si3 N3 C29 C34 88.6(11) . . . . ? 
Zr1 N3 C29 C34 -81.6(11) . . . . ? 
Si3 N3 C29 C30 -87.7(10) . . . . ? 
Zr1 N3 C29 C30 102.0(10) . . . . ? 
C34 C29 C30 C31 -3.6(17) . . . . ? 
N3 C29 C30 C31 172.9(9) . . . . ? 
C29 C30 C31 C32 2.2(16) . . . . ? 
C30 C31 C32 C33 1.4(14) . . . . ? 
C30 C31 C32 C35 179.8(9) . . . . ? 
C31 C32 C33 C34 -3.7(18) . . . . ? 
C35 C32 C33 C34 177.9(11) . . . . ? 
C32 C33 C34 C29 2(2) . . . . ? 
C30 C29 C34 C33 1(2) . . . . ? 
N3 C29 C34 C33 -175.2(11) . . . . ? 
Si3 C1 Si1' N1' 7.1(7) . . . . ? 
Si2' C1 Si1' N1' -77.7(6) . . . . ? 
Si1 C1 Si1' N1' 64.6(6) . . . . ? 
Si2 C1 Si1' N1' -94.1(6) . . . . ? 
Si3' C1 Si1' N1' 49.8(6) . . . . ? 
Si3 C1 Si1' C4' 125.8(9) . . . . ? 
Si2' C1 Si1' C4' 41.0(9) . . . . ? 
Si1 C1 Si1' C4' -176.7(9) . . . . ? 
Si2 C1 Si1' C4' 24.6(9) . . . . ? 
Si3' C1 Si1' C4' 168.5(9) . . . . ? 
Si3 C1 Si1' C3' -113(2) . . . . ? 
Si2' C1 Si1' C3' 162(2) . . . . ? 
Si1 C1 Si1' C3' -56(2) . . . . ? 
Si2 C1 Si1' C3' 146(2) . . . . ? 
Si3' C1 Si1' C3' -71(2) . . . . ? 
C1 Si1' N1' C15' -149.3(18) . . . . ? 
C4' Si1' N1' C15' 89(2) . . . . ? 
C3' Si1' N1' C15' -22(3) . . . . ? 
C1 Si1' N1' Zr1 28.7(9) . . . . ? 
C4' Si1' N1' Zr1 -92.6(11) . . . . ? 
C3' Si1' N1' Zr1 156(2) . . . . ? 
N1 Zr1 N1' C15' 59(2) . . . . ? 
N2' Zr1 N1' C15' -154(2) . . . . ? 
N3' Zr1 N1' C15' 108(2) . . . . ? 
N3 Zr1 N1' C15' 120(2) . . . . ? 
N2 Zr1 N1' C15' -143(2) . . . . ? 
Cl1 Zr1 N1' C15' 16(2) . . . . ? 
Cl2 Zr1 N1' C15' -56(2) . . . . ? 
Si2' Zr1 N1' C15' -179(2) . . . . ? 
Si3 Zr1 N1' C15' 144(2) . . . . ? 
Si1 Zr1 N1' C15' 128(2) . . . . ? 
Si3' Zr1 N1' C15' 123(2) . . . . ? 
N1 Zr1 N1' Si1' -119(3) . . . . ? 
N2' Zr1 N1' Si1' 28.5(10) . . . . ? 
N3' Zr1 N1' Si1' -69.6(9) . . . . ? 
N3 Zr1 N1' Si1' -58.1(9) . . . . ? 
N2 Zr1 N1' Si1' 39.6(8) . . . . ? 
Cl1 Zr1 N1' Si1' -161.9(5) . . . . ? 
Cl2 Zr1 N1' Si1' 126.6(8) . . . . ? 
Si2' Zr1 N1' Si1' 2.8(8) . . . . ? 
Si3 Zr1 N1' Si1' -34.0(9) . . . . ? 
Si1 Zr1 N1' Si1' -50.3(7) . . . . ? 
Si3' Zr1 N1' Si1' -54.4(8) . . . . ? 
Si1' N1' C15' C20' -63(5) . . . . ? 
Zr1 N1' C15' C20' 119(4) . . . . ? 
Si1' N1' C15' C16' 138(3) . . . . ? 
Zr1 N1' C15' C16' -40(5) . . . . ? 
C20' C15' C16' C17' 12(7) . . . . ? 
N1' C15' C16' C17' 171(3) . . . . ? 
C15' C16' C17' C18' -7(6) . . . . ? 
C16' C17' C18' C19' 8(7) . . . . ? 
C16' C17' C18' C21' 171(6) . . . . ? 
C17' C18' C19' C20' -14(9) . . . . ? 
C21' C18' C19' C20' -178(7) . . . . ? 
C16' C15' C20' C19' -18(9) . . . . ? 
N1' C15' C20' C19' -178(5) . . . . ? 
C18' C19' C20' C15' 20(10) . . . . ? 
Si1' C1 Si2' N2' 48.3(5) . . . . ? 
Si3 C1 Si2' N2' -94.4(4) . . . . ? 
Si1 C1 Si2' N2' 1.7(6) . . . . ? 
Si2 C1 Si2' N2' 69.5(4) . . . . ? 
Si3' C1 Si2' N2' -80.7(4) . . . . ? 
Si1' C1 Si2' C6' 166.7(15) . . . . ? 
Si3 C1 Si2' C6' 24.0(15) . . . . ? 
Si1 C1 Si2' C6' 120.1(15) . . . . ? 
Si2 C1 Si2' C6' -172.2(15) . . . . ? 
Si3' C1 Si2' C6' 37.7(15) . . . . ? 
Si1' C1 Si2' C5' -73.6(16) . . . . ? 
Si3 C1 Si2' C5' 143.7(16) . . . . ? 
Si1 C1 Si2' C5' -120.2(16) . . . . ? 
Si2 C1 Si2' C5' -52.5(16) . . . . ? 
Si3' C1 Si2' C5' 157.3(16) . . . . ? 
Si1' C1 Si2' Zr1 63.5(2) . . . . ? 
Si3 C1 Si2' Zr1 -79.24(8) . . . . ? 
Si1 C1 Si2' Zr1 16.9(3) . . . . ? 
Si2 C1 Si2' Zr1 84.61(11) . . . . ? 
Si3' C1 Si2' Zr1 -65.58(15) . . . . ? 
N1 Zr1 Si2' N2' 131.3(7) . . . . ? 
N1' Zr1 Si2' N2' 119.0(9) . . . . ? 
N3' Zr1 Si2' N2' -143.7(8) . . . . ? 
N3 Zr1 Si2' N2' -129.2(7) . . . . ? 
N2 Zr1 Si2' N2' 29.1(7) . . . . ? 
Cl1 Zr1 Si2' N2' -78.0(7) . . . . ? 
Cl2 Zr1 Si2' N2' 27.1(7) . . . . ? 
Si3 Zr1 Si2' N2' -148.3(7) . . . . ? 
Si1 Zr1 Si2' N2' 145.6(7) . . . . ? 
Si3' Zr1 Si2' N2' -171.1(7) . . . . ? 
N1 Zr1 Si2' C6' -134.3(13) . . . . ? 
N2' Zr1 Si2' C6' 94.4(14) . . . . ? 
N1' Zr1 Si2' C6' -146.6(13) . . . . ? 
N3' Zr1 Si2' C6' -49.2(13) . . . . ? 
N3 Zr1 Si2' C6' -34.8(13) . . . . ? 
N2 Zr1 Si2' C6' 123.5(13) . . . . ? 
Cl1 Zr1 Si2' C6' 16.5(13) . . . . ? 
Cl2 Zr1 Si2' C6' 121.5(12) . . . . ? 
Si3 Zr1 Si2' C6' -53.8(12) . . . . ? 
Si1 Zr1 Si2' C6' -120.0(13) . . . . ? 
Si3' Zr1 Si2' C6' -76.7(13) . . . . ? 
N1 Zr1 Si2' C5' 83(3) . . . . ? 
N2' Zr1 Si2' C5' -49(3) . . . . ? 
N1' Zr1 Si2' C5' 70(3) . . . . ? 
N3' Zr1 Si2' C5' 168(3) . . . . ? 
N3 Zr1 Si2' C5' -178(3) . . . . ? 
N2 Zr1 Si2' C5' -20(3) . . . . ? 
Cl1 Zr1 Si2' C5' -127(3) . . . . ? 
Cl2 Zr1 Si2' C5' -22(3) . . . . ? 
Si3 Zr1 Si2' C5' 163(3) . . . . ? 
Si1 Zr1 Si2' C5' 97(3) . . . . ? 
Si3' Zr1 Si2' C5' 140(3) . . . . ? 
N1 Zr1 Si2' C1 -20.48(17) . . . . ? 
N2' Zr1 Si2' C1 -151.7(7) . . . . ? 
N1' Zr1 Si2' C1 -32.8(5) . . . . ? 
N3' Zr1 Si2' C1 64.6(4) . . . . ? 
N3 Zr1 Si2' C1 79.06(16) . . . . ? 
N2 Zr1 Si2' C1 -122.7(2) . . . . ? 
Cl1 Zr1 Si2' C1 130.32(12) . . . . ? 
Cl2 Zr1 Si2' C1 -124.64(12) . . . . ? 
Si3 Zr1 Si2' C1 59.98(13) . . . . ? 
Si1 Zr1 Si2' C1 -6.14(12) . . . . ? 
Si3' Zr1 Si2' C1 37.14(13) . . . . ? 
C6' Si2' N2' C22' 79.4(17) . . . . ? 
C5' Si2' N2' C22' -36(2) . . . . ? 
C1 Si2' N2' C22' -156.0(11) . . . . ? 
Zr1 Si2' N2' C22' 176.4(16) . . . . ? 
C6' Si2' N2' Zr1 -97.1(14) . . . . ? 
C5' Si2' N2' Zr1 147.6(18) . . . . ? 
C1 Si2' N2' Zr1 27.6(7) . . . . ? 
N1 Zr1 N2' C22' 129.6(12) . . . . ? 
N1' Zr1 N2' C22' 121.3(14) . . . . ? 
N3' Zr1 N2' C22' -141.3(13) . . . . ? 
N3 Zr1 N2' C22' -131.8(13) . . . . ? 
N2 Zr1 N2' C22' 81.4(17) . . . . ? 
Cl1 Zr1 N2' C22' -49.3(14) . . . . ? 
Cl2 Zr1 N2' C22' 26.3(13) . . . . ? 
Si2' Zr1 N2' C22' -176.1(17) . . . . ? 
Si3 Zr1 N2' C22' -155.4(14) . . . . ? 
Si1 Zr1 N2' C22' 152.1(13) . . . . ? 
Si3' Zr1 N2' C22' -168.6(13) . . . . ? 
N1 Zr1 N2' Si2' -54.3(7) . . . . ? 
N1' Zr1 N2' Si2' -62.6(8) . . . . ? 
N3' Zr1 N2' Si2' 34.8(7) . . . . ? 
N3 Zr1 N2' Si2' 44.3(6) . . . . ? 
N2 Zr1 N2' Si2' -102.5(16) . . . . ? 
Cl1 Zr1 N2' Si2' 126.8(5) . . . . ? 
Cl2 Zr1 N2' Si2' -157.6(6) . . . . ? 
Si3 Zr1 N2' Si2' 20.7(5) . . . . ? 
Si1 Zr1 N2' Si2' -31.8(7) . . . . ? 
Si3' Zr1 N2' Si2' 7.5(6) . . . . ? 
Si2' N2' C22' C27' -97(3) . . . . ? 
Zr1 N2' C22' C27' 79(3) . . . . ? 
Si2' N2' C22' C23' 84(4) . . . . ? 
Zr1 N2' C22' C23' -100(4) . . . . ? 
C27' C22' C23' C24' 4(6) . . . . ? 
N2' C22' C23' C24' -177(4) . . . . ? 
C22' C23' C24' C25' 0(15) . . . . ? 
C23' C24' C25' C26' -5(26) . . . . ? 
C23' C24' C25' C28' 178(13) . . . . ? 
C24' C25' C26' C27' 5(26) . . . . ? 
C28' C25' C26' C27' -178(13) . . . . ? 
N2' C22' C27' C26' 177(4) . . . . ? 
C23' C22' C27' C26' -4(7) . . . . ? 
C25' C26' C27' C22' -1(15) . . . . ? 
Si1' C1 Si3' N3' -83.3(5) . . . . ? 
Si3 C1 Si3' N3' 65.5(5) . . . . ? 
Si2' C1 Si3' N3' 48.2(5) . . . . ? 
Si1 C1 Si3' N3' -94.1(5) . . . . ? 
Si2 C1 Si3' N3' 6.8(6) . . . . ? 
Si1' C1 Si3' C8' 36.2(11) . . . . ? 
Si3 C1 Si3' C8' -175.1(11) . . . . ? 
Si2' C1 Si3' C8' 167.7(10) . . . . ? 
Si1 C1 Si3' C8' 25.4(10) . . . . ? 
Si2 C1 Si3' C8' 126.3(11) . . . . ? 
Si1' C1 Si3' C7' 154.6(16) . . . . ? 
Si3 C1 Si3' C7' -56.6(16) . . . . ? 
Si2' C1 Si3' C7' -73.9(16) . . . . ? 
Si1 C1 Si3' C7' 143.8(16) . . . . ? 
Si2 C1 Si3' C7' -115.2(16) . . . . ? 
Si1' C1 Si3' Zr1 -66.86(17) . . . . ? 
Si3 C1 Si3' Zr1 81.91(11) . . . . ? 
Si2' C1 Si3' Zr1 64.63(15) . . . . ? 
Si1 C1 Si3' Zr1 -77.67(8) . . . . ? 
Si2 C1 Si3' Zr1 23.3(3) . . . . ? 
N1 Zr1 Si3' N3' -132.9(7) . . . . ? 
N2' Zr1 Si3' N3' 110.4(8) . . . . ? 
N1' Zr1 Si3' N3' -147.4(8) . . . . ? 
N3 Zr1 Si3' N3' 26.8(7) . . . . ? 
N2 Zr1 Si3' N3' 126.7(7) . . . . ? 
Cl1 Zr1 Si3' N3' -18.1(7) . . . . ? 
Cl2 Zr1 Si3' N3' -143.8(7) . . . . ? 
Si2' Zr1 Si3' N3' 114.8(7) . . . . ? 
Si3 Zr1 Si3' N3' 83.5(7) . . . . ? 
Si1 Zr1 Si3' N3' -150.7(7) . . . . ? 
N1 Zr1 Si3' C8' -32.3(12) . . . . ? 
N2' Zr1 Si3' C8' -148.9(12) . . . . ? 
N1' Zr1 Si3' C8' -46.7(12) . . . . ? 
N3' Zr1 Si3' C8' 100.7(13) . . . . ? 
N3 Zr1 Si3' C8' 127.5(12) . . . . ? 
N2 Zr1 Si3' C8' -132.6(12) . . . . ? 
Cl1 Zr1 Si3' C8' 82.6(12) . . . . ? 
Cl2 Zr1 Si3' C8' -43.1(12) . . . . ? 
Si2' Zr1 Si3' C8' -144.6(12) . . . . ? 
Si3 Zr1 Si3' C8' -175.8(12) . . . . ? 
Si1 Zr1 Si3' C8' -50.0(12) . . . . ? 
N1 Zr1 Si3' C7' 180(3) . . . . ? 
N2' Zr1 Si3' C7' 63(3) . . . . ? 
N1' Zr1 Si3' C7' 165(3) . . . . ? 
N3' Zr1 Si3' C7' -47(3) . . . . ? 
N3 Zr1 Si3' C7' -20(3) . . . . ? 
N2 Zr1 Si3' C7' 79(3) . . . . ? 
Cl1 Zr1 Si3' C7' -65(3) . . . . ? 
Cl2 Zr1 Si3' C7' 169(3) . . . . ? 
Si2' Zr1 Si3' C7' 67(3) . . . . ? 
Si3 Zr1 Si3' C7' 36(3) . . . . ? 
Si1 Zr1 Si3' C7' 162(3) . . . . ? 
N1 Zr1 Si3' C1 75.60(16) . . . . ? 
N2' Zr1 Si3' C1 -41.0(4) . . . . ? 
N1' Zr1 Si3' C1 61.2(4) . . . . ? 
N3' Zr1 Si3' C1 -151.5(7) . . . . ? 
N3 Zr1 Si3' C1 -124.7(2) . . . . ? 
N2 Zr1 Si3' C1 -24.78(15) . . . . ? 
Cl1 Zr1 Si3' C1 -169.53(11) . . . . ? 
Cl2 Zr1 Si3' C1 64.7(3) . . . . ? 
Si2' Zr1 Si3' C1 -36.71(13) . . . . ? 
Si3 Zr1 Si3' C1 -67.93(15) . . . . ? 
Si1 Zr1 Si3' C1 57.88(12) . . . . ? 
C8' Si3' N3' C29' 96.1(17) . . . . ? 
C7' Si3' N3' C29' -21(2) . . . . ? 
C1 Si3' N3' C29' -143.8(14) . . . . ? 
Zr1 Si3' N3' C29' -171.4(18) . . . . ? 
C8' Si3' N3' Zr1 -92.6(12) . . . . ? 
C7' Si3' N3' Zr1 150.0(18) . . . . ? 
C1 Si3' N3' Zr1 27.6(7) . . . . ? 
N1 Zr1 N3' C29' -148.1(18) . . . . ? 
N2' Zr1 N3' C29' 99.5(18) . . . . ? 
N1' Zr1 N3' C29' -159.1(18) . . . . ? 
N3 Zr1 N3' C29' 63.7(19) . . . . ? 
N2 Zr1 N3' C29' 111.9(18) . . . . ? 
Cl1 Zr1 N3' C29' -26.3(18) . . . . ? 
Cl2 Zr1 N3' C29' -39(2) . . . . ? 
Si2' Zr1 N3' C29' 116.5(18) . . . . ? 
Si3 Zr1 N3' C29' 121.2(19) . . . . ? 
Si1 Zr1 N3' C29' -170.0(19) . . . . ? 
Si3' Zr1 N3' C29' 170(2) . . . . ? 
N1 Zr1 N3' Si3' 41.9(6) . . . . ? 
N2' Zr1 N3' Si3' -70.5(7) . . . . ? 
N1' Zr1 N3' Si3' 30.9(8) . . . . ? 
N3 Zr1 N3' Si3' -106.3(17) . . . . ? 
N2 Zr1 N3' Si3' -58.1(7) . . . . ? 
Cl1 Zr1 N3' Si3' 163.7(6) . . . . ? 
Cl2 Zr1 N3' Si3' 150.9(5) . . . . ? 
Si2' Zr1 N3' Si3' -53.5(6) . . . . ? 
Si3 Zr1 N3' Si3' -48.9(5) . . . . ? 
Si1 Zr1 N3' Si3' 20.0(5) . . . . ? 
Si3' N3' C29' C34' 119(4) . . . . ? 
Zr1 N3' C29' C34' -51(6) . . . . ? 
Si3' N3' C29' C30' -64(4) . . . . ? 
Zr1 N3' C29' C30' 126(3) . . . . ? 
C34' C29' C30' C31' 1(7) . . . . ? 
N3' C29' C30' C31' -176(4) . . . . ? 
C29' C30' C31' C32' -2(7) . . . . ? 
C30' C31' C32' C33' -1(6) . . . . ? 
C30' C31' C32' C35' 179(4) . . . . ? 
C31' C32' C33' C34' 6(7) . . . . ? 
C35' C32' C33' C34' -174(4) . . . . ? 
C32' C33' C34' C29' -7(8) . . . . ? 
C30' C29' C34' C33' 4(8) . . . . ? 
N3' C29' C34' C33' -179(4) . . . . ? 
Si5 C2 Si4 N4 49.55(16) . . . . ? 
Si6 C2 Si4 N4 -79.03(16) . . . . ? 
Si5 C2 Si4 C10 -69.68(19) . . . . ? 
Si6 C2 Si4 C10 161.74(16) . . . . ? 
Si5 C2 Si4 C9 169.88(15) . . . . ? 
Si6 C2 Si4 C9 41.3(2) . . . . ? 
Si5 C2 Si4 Zr2 65.05(12) . . . . ? 
Si6 C2 Si4 Zr2 -63.53(12) . . . . ? 
N6 Zr2 Si4 N4 -147.38(16) . . . . ? 
N5 Zr2 Si4 N4 112.58(16) . . . . ? 
Cl2 Zr2 Si4 N4 34.79(15) . . . . ? 
Cl1 Zr2 Si4 N4 -65.45(14) . . . . ? 
Si6 Zr2 Si4 N4 -173.52(15) . . . . ? 
Si5 Zr2 Si4 N4 116.84(15) . . . . ? 
N4 Zr2 Si4 C10 -47.3(2) . . . . ? 
N6 Zr2 Si4 C10 165.33(18) . . . . ? 
N5 Zr2 Si4 C10 65.29(18) . . . . ? 
Cl2 Zr2 Si4 C10 -12.50(18) . . . . ? 
Cl1 Zr2 Si4 C10 -112.74(17) . . . . ? 
Si6 Zr2 Si4 C10 139.19(17) . . . . ? 
Si5 Zr2 Si4 C10 69.54(17) . . . . ? 
N4 Zr2 Si4 C9 98.57(19) . . . . ? 
N6 Zr2 Si4 C9 -48.81(14) . . . . ? 
N5 Zr2 Si4 C9 -148.85(14) . . . . ? 
Cl2 Zr2 Si4 C9 133.37(13) . . . . ? 
Cl1 Zr2 Si4 C9 33.12(13) . . . . ? 
Si6 Zr2 Si4 C9 -74.94(13) . . . . ? 
Si5 Zr2 Si4 C9 -144.59(13) . . . . ? 
N4 Zr2 Si4 C2 -152.17(17) . . . . ? 
N6 Zr2 Si4 C2 60.45(12) . . . . ? 
N5 Zr2 Si4 C2 -39.59(11) . . . . ? 
Cl2 Zr2 Si4 C2 -117.38(10) . . . . ? 
Cl1 Zr2 Si4 C2 142.38(10) . . . . ? 
Si6 Zr2 Si4 C2 34.31(9) . . . . ? 
Si5 Zr2 Si4 C2 -35.34(9) . . . . ? 
C10 Si4 N4 C36 -30.7(3) . . . . ? 
C9 Si4 N4 C36 86.4(2) . . . . ? 
C2 Si4 N4 C36 -151.8(2) . . . . ? 
Zr2 Si4 N4 C36 -178.7(3) . . . . ? 
C10 Si4 N4 Zr2 147.97(15) . . . . ? 
C9 Si4 N4 Zr2 -94.94(17) . . . . ? 
C2 Si4 N4 Zr2 26.92(16) . . . . ? 
N6 Zr2 N4 C36 -149.2(2) . . . . ? 
N5 Zr2 N4 C36 109.9(2) . . . . ? 
Cl2 Zr2 N4 C36 18.8(3) . . . . ? 
Cl1 Zr2 N4 C36 -58.8(2) . . . . ? 
Si6 Zr2 N4 C36 -175.9(2) . . . . ? 
Si5 Zr2 N4 C36 126.7(2) . . . . ? 
Si4 Zr2 N4 C36 178.6(3) . . . . ? 
N6 Zr2 N4 Si4 32.25(15) . . . . ? 
N5 Zr2 N4 Si4 -68.71(15) . . . . ? 
Cl2 Zr2 N4 Si4 -159.78(9) . . . . ? 
Cl1 Zr2 N4 Si4 122.57(12) . . . . ? 
Si6 Zr2 N4 Si4 5.54(12) . . . . ? 
Si5 Zr2 N4 Si4 -51.89(12) . . . . ? 
Si4 N4 C36 C41 113.2(3) . . . . ? 
Zr2 N4 C36 C41 -65.4(4) . . . . ? 
Si4 N4 C36 C37 -65.1(4) . . . . ? 
Zr2 N4 C36 C37 116.3(3) . . . . ? 
C41 C36 C37 C38 -1.9(6) . . . . ? 
N4 C36 C37 C38 176.5(3) . . . . ? 
C36 C37 C38 C39 1.0(7) . . . . ? 
C37 C38 C39 C40 0.2(6) . . . . ? 
C37 C38 C39 C42 178.8(4) . . . . ? 
C38 C39 C40 C41 -0.6(6) . . . . ? 
C42 C39 C40 C41 -179.1(3) . . . . ? 
C37 C36 C41 C40 1.6(5) . . . . ? 
N4 C36 C41 C40 -176.8(3) . . . . ? 
C39 C40 C41 C36 -0.4(6) . . . . ? 
Si4 C2 Si5 N5 -80.98(16) . . . . ? 
Si6 C2 Si5 N5 48.47(17) . . . . ? 
Si4 C2 Si5 C12 160.27(15) . . . . ? 
Si6 C2 Si5 C12 -70.28(18) . . . . ? 
Si4 C2 Si5 C11 41.08(19) . . . . ? 
Si6 C2 Si5 C11 170.53(14) . . . . ? 
Si4 C2 Si5 Zr2 -65.20(12) . . . . ? 
Si6 C2 Si5 Zr2 64.25(12) . . . . ? 
N4 Zr2 Si5 N5 -144.65(15) . . . . ? 
N6 Zr2 Si5 N5 113.20(15) . . . . ? 
Cl2 Zr2 Si5 N5 -24.37(13) . . . . ? 
Cl1 Zr2 Si5 N5 173.9(2) . . . . ? 
Si6 Zr2 Si5 N5 117.94(13) . . . . ? 
Si4 Zr2 Si5 N5 -171.39(13) . . . . ? 
N4 Zr2 Si5 C12 163.57(18) . . . . ? 
N6 Zr2 Si5 C12 61.42(17) . . . . ? 
N5 Zr2 Si5 C12 -51.8(2) . . . . ? 
Cl2 Zr2 Si5 C12 -76.14(16) . . . . ? 
Cl1 Zr2 Si5 C12 122.2(2) . . . . ? 
Si6 Zr2 Si5 C12 66.16(16) . . . . ? 
Si4 Zr2 Si5 C12 136.83(16) . . . . ? 
N4 Zr2 Si5 C11 -46.32(14) . . . . ? 
N6 Zr2 Si5 C11 -148.47(14) . . . . ? 
N5 Zr2 Si5 C11 98.33(18) . . . . ? 
Cl2 Zr2 Si5 C11 73.97(12) . . . . ? 
Cl1 Zr2 Si5 C11 -87.7(2) . . . . ? 
Si6 Zr2 Si5 C11 -143.73(12) . . . . ? 
Si4 Zr2 Si5 C11 -73.06(12) . . . . ? 
N4 Zr2 Si5 C2 62.11(12) . . . . ? 
N6 Zr2 Si5 C2 -40.04(11) . . . . ? 
N5 Zr2 Si5 C2 -153.24(16) . . . . ? 
Cl2 Zr2 Si5 C2 -177.61(9) . . . . ? 
Cl1 Zr2 Si5 C2 20.7(2) . . . . ? 
Si6 Zr2 Si5 C2 -35.30(9) . . . . ? 
Si4 Zr2 Si5 C2 35.37(9) . . . . ? 
C12 Si5 N5 C43 -35.4(2) . . . . ? 
C11 Si5 N5 C43 82.8(2) . . . . ? 
C2 Si5 N5 C43 -154.5(2) . . . . ? 
Zr2 Si5 N5 C43 179.4(3) . . . . ? 
C12 Si5 N5 Zr2 145.28(14) . . . . ? 
C11 Si5 N5 Zr2 -96.57(16) . . . . ? 
C2 Si5 N5 Zr2 26.18(15) . . . . ? 
N4 Zr2 N5 C43 -145.1(2) . . . . ? 
N6 Zr2 N5 C43 112.3(2) . . . . ? 
Cl2 Zr2 N5 C43 -21.5(2) . . . . ? 
Cl1 Zr2 N5 C43 3.1(4) . . . . ? 
Si6 Zr2 N5 C43 129.7(2) . . . . ? 
Si5 Zr2 N5 C43 -179.2(3) . . . . ? 
Si4 Zr2 N5 C43 -172.0(2) . . . . ? 
N4 Zr2 N5 Si5 34.12(14) . . . . ? 
N6 Zr2 N5 Si5 -68.43(14) . . . . ? 
Cl2 Zr2 N5 Si5 157.75(12) . . . . ? 
Cl1 Zr2 N5 Si5 -177.63(8) . . . . ? 
Si6 Zr2 N5 Si5 -51.01(11) . . . . ? 
Si4 Zr2 N5 Si5 7.29(11) . . . . ? 
Si5 N5 C43 C48 -63.4(3) . . . . ? 
Zr2 N5 C43 C48 115.9(3) . . . . ? 
Si5 N5 C43 C44 115.6(2) . . . . ? 
Zr2 N5 C43 C44 -65.2(3) . . . . ? 
C48 C43 C44 C45 -0.4(4) . . . . ? 
N5 C43 C44 C45 -179.4(3) . . . . ? 
C43 C44 C45 C46 0.2(5) . . . . ? 
C44 C45 C46 C47 0.8(5) . . . . ? 
C44 C45 C46 C49 -176.1(3) . . . . ? 
C45 C46 C47 C48 -1.5(5) . . . . ? 
C49 C46 C47 C48 175.4(3) . . . . ? 
C46 C47 C48 C43 1.4(5) . . . . ? 
C44 C43 C48 C47 -0.3(4) . . . . ? 
N5 C43 C48 C47 178.7(3) . . . . ? 
Si5 C2 Si6 N6 -79.45(16) . . . . ? 
Si4 C2 Si6 N6 49.12(17) . . . . ? 
Si5 C2 Si6 C13 40.2(2) . . . . ? 
Si4 C2 Si6 C13 168.73(15) . . . . ? 
Si5 C2 Si6 C14 158.97(15) . . . . ? 
Si4 C2 Si6 C14 -72.46(19) . . . . ? 
Si5 C2 Si6 Zr2 -64.58(12) . . . . ? 
Si4 C2 Si6 Zr2 63.99(13) . . . . ? 
N4 Zr2 Si6 N6 117.32(15) . . . . ? 
N5 Zr2 Si6 N6 -143.48(15) . . . . ? 
Cl2 Zr2 Si6 N6 -84.71(14) . . . . ? 
Cl1 Zr2 Si6 N6 17.25(14) . . . . ? 
Si5 Zr2 Si6 N6 -170.43(14) . . . . ? 
Si4 Zr2 Si6 N6 120.45(14) . . . . ? 
N4 Zr2 Si6 C13 -147.84(13) . . . . ? 
N6 Zr2 Si6 C13 94.84(18) . . . . ? 
N5 Zr2 Si6 C13 -48.64(13) . . . . ? 
Cl2 Zr2 Si6 C13 10.13(12) . . . . ? 
Cl1 Zr2 Si6 C13 112.10(11) . . . . ? 
Si5 Zr2 Si6 C13 -75.58(11) . . . . ? 
Si4 Zr2 Si6 C13 -144.70(11) . . . . ? 
N4 Zr2 Si6 C14 64.66(18) . . . . ? 
N6 Zr2 Si6 C14 -52.7(2) . . . . ? 
N5 Zr2 Si6 C14 163.87(19) . . . . ? 
Cl2 Zr2 Si6 C14 -137.36(17) . . . . ? 
Cl1 Zr2 Si6 C14 -35.40(18) . . . . ? 
Si5 Zr2 Si6 C14 136.92(18) . . . . ? 
Si4 Zr2 Si6 C14 67.80(17) . . . . ? 
N4 Zr2 Si6 C2 -37.22(12) . . . . ? 
N6 Zr2 Si6 C2 -154.54(17) . . . . ? 
N5 Zr2 Si6 C2 61.98(11) . . . . ? 
Cl2 Zr2 Si6 C2 120.75(10) . . . . ? 
Cl1 Zr2 Si6 C2 -137.28(9) . . . . ? 
Si5 Zr2 Si6 C2 35.04(9) . . . . ? 
Si4 Zr2 Si6 C2 -34.08(9) . . . . ? 
C13 Si6 N6 C50 75.5(2) . . . . ? 
C14 Si6 N6 C50 -40.6(2) . . . . ? 
C2 Si6 N6 C50 -161.1(2) . . . . ? 
Zr2 Si6 N6 C50 173.9(3) . . . . ? 
C13 Si6 N6 Zr2 -98.36(16) . . . . ? 
C14 Si6 N6 Zr2 145.55(15) . . . . ? 
C2 Si6 N6 Zr2 24.98(16) . . . . ? 
N4 Zr2 N6 C50 122.4(2) . . . . ? 
N5 Zr2 N6 C50 -137.3(2) . . . . ? 
Cl2 Zr2 N6 C50 -43.7(3) . . . . ? 
Cl1 Zr2 N6 C50 22.4(2) . . . . ? 
Si6 Zr2 N6 C50 -172.9(3) . . . . ? 
Si5 Zr2 N6 C50 -164.8(2) . . . . ? 
Si4 Zr2 N6 C50 137.8(2) . . . . ? 
N4 Zr2 N6 Si6 -64.69(14) . . . . ? 
N5 Zr2 N6 Si6 35.56(14) . . . . ? 
Cl2 Zr2 N6 Si6 129.19(10) . . . . ? 
Cl1 Zr2 N6 Si6 -164.67(12) . . . . ? 
Si5 Zr2 N6 Si6 8.12(12) . . . . ? 
Si4 Zr2 N6 Si6 -49.29(11) . . . . ? 
Si6 N6 C50 C51 -97.6(3) . . . . ? 
Zr2 N6 C50 C51 75.3(3) . . . . ? 
Si6 N6 C50 C55 81.0(3) . . . . ? 
Zr2 N6 C50 C55 -106.1(3) . . . . ? 
C55 C50 C51 C52 -1.6(4) . . . . ? 
N6 C50 C51 C52 177.1(3) . . . . ? 
C50 C51 C52 C53 -1.1(5) . . . . ? 
C51 C52 C53 C54 3.0(5) . . . . ? 
C51 C52 C53 C56 -175.7(3) . . . . ? 
C52 C53 C54 C55 -2.3(6) . . . . ? 
C56 C53 C54 C55 176.4(4) . . . . ? 
C53 C54 C55 C50 -0.3(6) . . . . ? 
C51 C50 C55 C54 2.3(5) . . . . ? 
N6 C50 C55 C54 -176.4(3) . . . . ? 

_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              25.07 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.759 
_refine_diff_density_min   -0.284 
_refine_diff_density_rms    0.057 

#===END

data_3a

_database_code_CSD	183855


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             3a 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C32 H49 N3 Si3 Zr' 
_chemical_formula_sum 
'C32 H49 N3 Si3 Zr' 
_chemical_formula_weight          651.23 

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

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    C2/c 

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

_cell_length_a                    42.402(3) 
_cell_length_b                    9.9224(7) 
_cell_length_c                    17.614(1) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.717(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      7018.8(8) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     3495 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             'pale yellow' 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.19 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.233 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2752 
_exptl_absorpt_coefficient_mu     0.440 
_exptl_absorpt_correction_type    multiscans 
_exptl_absorpt_correction_T_min   0.886961 
_exptl_absorpt_correction_T_max   1.000000 
_exptl_absorpt_process_details    'SADABS, R. Blessing, 1995' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART Platform CCD' 
_diffrn_measurement_method        'area detector, omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             20413 
_diffrn_reflns_av_R_equivalents   0.0233 
_diffrn_reflns_av_sigmaI/netI     0.0247 
_diffrn_reflns_limit_h_min        -50 
_diffrn_reflns_limit_h_max        46 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.03 
_diffrn_reflns_theta_max          25.05 
_reflns_number_total              6196 
_reflns_number_gt                 5016 
_reflns_threshold_expression      >2sigma(I) 

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

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0414P)^2^+2.1935P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6196 
_refine_ls_number_parameters      393 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0374 
_refine_ls_R_factor_gt            0.0263 
_refine_ls_wR_factor_ref          0.0712 
_refine_ls_wR_factor_gt           0.0677 
_refine_ls_goodness_of_fit_ref    1.025 
_refine_ls_restrained_S_all       1.025 
_refine_ls_shift/su_max           0.005 
_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 0.875651(5) 0.486694(18) 0.556131(11) 0.02623(7) Uani 1 1 d . . . 
Si1 Si 0.846375(15) 0.23572(6) 0.62642(4) 0.03335(14) Uani 1 1 d . A . 
N1 N 0.86910(4) 0.28083(16) 0.56322(10) 0.0300(4) Uani 1 1 d . A . 
Si2 Si 0.797480(14) 0.45707(6) 0.52030(4) 0.03132(14) Uani 1 1 d . A . 
N2 N 0.82767(4) 0.55166(16) 0.49513(10) 0.0300(4) Uani 1 1 d . A . 
Si3 Si 0.844037(16) 0.53014(6) 0.69482(4) 0.03719(15) Uani 1 1 d . A . 
N3 N 0.88054(4) 0.54976(17) 0.66989(10) 0.0325(4) Uani 1 1 d . A . 
C1 C 0.82072(5) 0.39257(19) 0.62461(12) 0.0309(5) Uani 1 1 d . . . 
H1A H 0.8029 0.3632 0.6469 0.037 Uiso 1 1 calc R A . 
C2 C 0.87350(6) 0.1887(3) 0.72971(13) 0.0492(6) Uani 1 1 d . . . 
H2A H 0.8599 0.1829 0.7654 0.074 Uiso 1 1 calc R A . 
H2B H 0.8908 0.2575 0.7499 0.074 Uiso 1 1 calc R . . 
H2C H 0.8840 0.1013 0.7280 0.074 Uiso 1 1 calc R . . 
C3 C 0.82018(6) 0.0835(2) 0.58809(15) 0.0458(6) Uani 1 1 d . . . 
H3A H 0.8032 0.0757 0.6147 0.069 Uiso 1 1 calc R A . 
H3B H 0.8343 0.0029 0.5993 0.069 Uiso 1 1 calc R . . 
H3C H 0.8093 0.0919 0.5301 0.069 Uiso 1 1 calc R . . 
C4 C 0.78153(6) 0.3192(2) 0.44457(13) 0.0409(5) Uani 1 1 d . . . 
H4A H 0.7670 0.2593 0.4625 0.061 Uiso 1 1 calc R A . 
H4B H 0.8003 0.2675 0.4389 0.061 Uiso 1 1 calc R . . 
H4C H 0.7689 0.3589 0.3927 0.061 Uiso 1 1 calc R . . 
C5 C 0.76113(5) 0.5613(2) 0.52250(15) 0.0452(6) Uani 1 1 d . . . 
H5A H 0.7490 0.5144 0.5536 0.068 Uiso 1 1 calc R A . 
H5B H 0.7463 0.5756 0.4676 0.068 Uiso 1 1 calc R . . 
H5C H 0.7690 0.6485 0.5474 0.068 Uiso 1 1 calc R . . 
C6 C 0.82230(6) 0.6965(2) 0.68159(16) 0.0535(7) Uani 1 1 d . . . 
H6A H 0.8008 0.6860 0.6907 0.080 Uiso 1 1 calc R A . 
H6B H 0.8186 0.7294 0.6270 0.080 Uiso 1 1 calc R . . 
H6C H 0.8361 0.7613 0.7201 0.080 Uiso 1 1 calc R . . 
C7 C 0.85301(7) 0.4862(3) 0.80271(15) 0.0577(7) Uani 1 1 d . . . 
H7A H 0.8329 0.5001 0.8179 0.087 Uiso 1 1 calc R A . 
H7B H 0.8710 0.5438 0.8357 0.087 Uiso 1 1 calc R . . 
H7C H 0.8598 0.3915 0.8112 0.087 Uiso 1 1 calc R . . 
C8 C 0.88584(5) 0.18839(19) 0.52802(11) 0.0285(4) Uani 1 1 d . . . 
C9 C 0.90394(5) 0.0787(2) 0.56940(12) 0.0354(5) Uani 1 1 d . A . 
H9A H 0.9050 0.0631 0.6234 0.042 Uiso 1 1 calc R . . 
C10 C 0.92026(5) -0.0076(2) 0.53323(13) 0.0376(5) Uani 1 1 d . . . 
H10A H 0.9318 -0.0829 0.5626 0.045 Uiso 1 1 calc R A . 
C11 C 0.92033(5) 0.0121(2) 0.45537(13) 0.0357(5) Uani 1 1 d . A . 
C12 C 0.90265(5) 0.1220(2) 0.41425(13) 0.0384(5) Uani 1 1 d . . . 
H12A H 0.9023 0.1391 0.3610 0.046 Uiso 1 1 calc R A . 
C13 C 0.88546(5) 0.2071(2) 0.44936(12) 0.0350(5) Uani 1 1 d . A . 
H13A H 0.8731 0.2799 0.4191 0.042 Uiso 1 1 calc R . . 
C14 C 0.93863(6) -0.0839(3) 0.41744(15) 0.0515(6) Uani 1 1 d . . . 
H14A H 0.9618 -0.0922 0.4520 0.077 Uiso 1 1 calc R A . 
H14B H 0.9380 -0.0492 0.3649 0.077 Uiso 1 1 calc R . . 
H14C H 0.9279 -0.1726 0.4109 0.077 Uiso 1 1 calc R . . 
C15 C 0.81902(5) 0.66477(19) 0.44298(12) 0.0282(4) Uani 1 1 d . . . 
C16 C 0.79075(5) 0.6679(2) 0.37497(13) 0.0391(5) Uani 1 1 d . A . 
H16A H 0.7766 0.5913 0.3619 0.047 Uiso 1 1 calc R . . 
C17 C 0.78306(6) 0.7806(2) 0.32629(14) 0.0423(6) Uani 1 1 d . . . 
H17A H 0.7635 0.7800 0.2808 0.051 Uiso 1 1 calc R A . 
C18 C 0.80301(6) 0.8942(2) 0.34189(13) 0.0385(5) Uani 1 1 d . A . 
C19 C 0.83127(6) 0.8904(2) 0.40854(13) 0.0398(5) Uani 1 1 d . . . 
H19A H 0.8457 0.9663 0.4205 0.048 Uiso 1 1 calc R A . 
C20 C 0.83905(5) 0.7785(2) 0.45828(12) 0.0337(5) Uani 1 1 d . A . 
H20A H 0.8585 0.7799 0.5039 0.040 Uiso 1 1 calc R . . 
C21 C 0.79400(8) 1.0185(3) 0.28961(16) 0.0605(8) Uani 1 1 d . . . 
H21A H 0.7726 1.0041 0.2475 0.091 Uiso 0.50 1 calc PR A . 
H21B H 0.8113 1.0358 0.2650 0.091 Uiso 0.50 1 calc PR . . 
H21C H 0.7922 1.0961 0.3224 0.091 Uiso 0.50 1 calc PR . . 
H21D H 0.8115 1.0865 0.3091 0.091 Uiso 0.50 1 calc PR . . 
H21E H 0.7728 1.0549 0.2917 0.091 Uiso 0.50 1 calc PR . . 
H21F H 0.7919 0.9946 0.2342 0.091 Uiso 0.50 1 calc PR . . 
C22 C 0.90853(5) 0.6237(2) 0.71939(12) 0.0324(5) Uani 1 1 d . . . 
C23 C 0.91356(5) 0.7575(2) 0.70341(12) 0.0368(5) Uani 1 1 d . A . 
H23A H 0.8975 0.8025 0.6606 0.044 Uiso 1 1 calc R . . 
C24 C 0.94178(6) 0.8266(2) 0.74924(13) 0.0432(6) Uani 1 1 d . . . 
H24A H 0.9448 0.9178 0.7366 0.052 Uiso 1 1 calc R A . 
C25 C 0.96548(6) 0.7656(3) 0.81268(14) 0.0448(6) Uani 1 1 d . A . 
C26 C 0.96002(6) 0.6328(3) 0.82892(14) 0.0505(6) Uani 1 1 d . . . 
H26A H 0.9758 0.5888 0.8727 0.061 Uiso 1 1 calc R A . 
C27 C 0.93243(6) 0.5625(2) 0.78374(14) 0.0451(6) Uani 1 1 d . A . 
H27A H 0.9296 0.4712 0.7965 0.054 Uiso 1 1 calc R . . 
C28 C 0.99641(6) 0.8396(3) 0.86301(17) 0.0684(8) Uani 1 1 d . . . 
H28A H 1.0162 0.7886 0.8634 0.103 Uiso 1 1 calc R A . 
H28B H 0.9959 0.8489 0.9180 0.103 Uiso 1 1 calc R . . 
H28C H 0.9971 0.9293 0.8402 0.103 Uiso 1 1 calc R . . 
C29 C 0.9185(4) 0.543(2) 0.5194(9) 0.0352(19) Uani 0.50 1 d PD A 1 
H29A H 0.9172 0.5060 0.4663 0.042 Uiso 0.50 1 calc PR A 1 
H29B H 0.9221 0.6416 0.5204 0.042 Uiso 0.50 1 calc PR A 1 
C30 C 0.94460(13) 0.4699(6) 0.5888(3) 0.0437(12) Uani 0.50 1 d PD A 1 
H30A H 0.9583 0.5391 0.6252 0.052 Uiso 0.50 1 calc PR A 1 
H30B H 0.9327 0.4190 0.6196 0.052 Uiso 0.50 1 calc PR A 1 
C31 C 0.96775(15) 0.3738(6) 0.5665(4) 0.0561(17) Uani 0.50 1 d PD A 1 
H31A H 0.9824 0.4267 0.5439 0.067 Uiso 0.50 1 calc PR A 1 
H31B H 0.9542 0.3133 0.5238 0.067 Uiso 0.50 1 calc PR A 1 
C32 C 0.9895(6) 0.288(2) 0.6345(11) 0.089(5) Uani 0.50 1 d PD A 1 
H32A H 1.0024 0.2245 0.6134 0.133 Uiso 0.50 1 calc PR A 1 
H32B H 0.9754 0.2372 0.6590 0.133 Uiso 0.50 1 calc PR A 1 
H32C H 1.0048 0.3458 0.6748 0.133 Uiso 0.50 1 calc PR A 1 
C29' C 0.9178(4) 0.5701(19) 0.5165(9) 0.0352(19) Uani 0.50 1 d PD A 5 
H29C H 0.9083 0.6007 0.4603 0.042 Uiso 0.50 1 calc PR A 5 
H29D H 0.9270 0.6502 0.5496 0.042 Uiso 0.50 1 calc PR A 5 
C30' C 0.94652(11) 0.4721(5) 0.5219(3) 0.0467(12) Uani 0.50 1 d PD A 5 
H30C H 0.9384 0.4007 0.4810 0.056 Uiso 0.50 1 calc PR A 5 
H30D H 0.9645 0.5216 0.5095 0.056 Uiso 0.50 1 calc PR A 5 
C31' C 0.96074(16) 0.4065(7) 0.6043(4) 0.0565(16) Uani 0.50 1 d PD A 5 
H31C H 0.9700 0.4774 0.6448 0.068 Uiso 0.50 1 calc PR A 5 
H31D H 0.9425 0.3612 0.6181 0.068 Uiso 0.50 1 calc PR A 5 
C32' C 0.9877(5) 0.304(2) 0.6078(12) 0.098(6) Uani 0.50 1 d PD A 5 
H32D H 0.9969 0.2696 0.6625 0.147 Uiso 0.50 1 calc PR A 5 
H32E H 1.0055 0.3478 0.5921 0.147 Uiso 0.50 1 calc PR A 5 
H32F H 0.9783 0.2299 0.5710 0.147 Uiso 0.50 1 calc PR A 5 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Zr1 0.02656(11) 0.02414(11) 0.02762(11) 0.00120(8) 0.00814(8) -0.00214(8) 
Si1 0.0369(3) 0.0268(3) 0.0368(3) 0.0046(2) 0.0125(3) -0.0016(2) 
N1 0.0325(10) 0.0237(9) 0.0340(10) 0.0016(7) 0.0109(8) 0.0003(7) 
Si2 0.0289(3) 0.0256(3) 0.0381(3) -0.0007(2) 0.0089(3) -0.0027(2) 
N2 0.0292(9) 0.0257(9) 0.0321(9) 0.0031(7) 0.0057(8) -0.0022(7) 
Si3 0.0425(4) 0.0360(3) 0.0365(3) -0.0079(3) 0.0174(3) -0.0073(3) 
N3 0.0331(10) 0.0319(9) 0.0305(9) -0.0044(7) 0.0076(8) -0.0052(8) 
C1 0.0331(12) 0.0289(11) 0.0341(11) -0.0009(9) 0.0156(9) -0.0050(9) 
C2 0.0584(16) 0.0475(15) 0.0422(14) 0.0132(11) 0.0170(12) 0.0039(12) 
C3 0.0500(15) 0.0294(12) 0.0598(15) 0.0050(11) 0.0203(12) -0.0046(11) 
C4 0.0409(13) 0.0365(13) 0.0419(13) -0.0021(10) 0.0084(11) -0.0083(10) 
C5 0.0355(13) 0.0359(12) 0.0635(16) -0.0022(11) 0.0148(12) 0.0010(10) 
C6 0.0517(15) 0.0412(14) 0.0738(18) -0.0221(13) 0.0289(14) -0.0045(12) 
C7 0.0712(19) 0.0687(18) 0.0380(13) -0.0110(12) 0.0242(13) -0.0157(14) 
C8 0.0286(11) 0.0244(10) 0.0307(11) -0.0005(8) 0.0072(9) -0.0046(8) 
C9 0.0388(12) 0.0365(12) 0.0285(11) 0.0031(9) 0.0076(10) 0.0035(10) 
C10 0.0369(12) 0.0357(12) 0.0365(12) 0.0050(9) 0.0066(10) 0.0077(10) 
C11 0.0326(12) 0.0364(12) 0.0367(12) -0.0053(9) 0.0091(10) -0.0012(10) 
C12 0.0436(13) 0.0416(13) 0.0303(11) 0.0010(10) 0.0124(10) -0.0015(10) 
C13 0.0395(12) 0.0285(11) 0.0351(12) 0.0063(9) 0.0092(10) 0.0019(9) 
C14 0.0508(15) 0.0541(16) 0.0503(15) -0.0052(12) 0.0171(12) 0.0115(12) 
C15 0.0281(11) 0.0267(10) 0.0302(11) 0.0007(8) 0.0097(9) 0.0011(8) 
C16 0.0351(12) 0.0332(12) 0.0406(13) 0.0026(10) 0.0005(10) -0.0053(10) 
C17 0.0388(13) 0.0445(14) 0.0355(12) 0.0065(10) 0.0004(10) 0.0033(11) 
C18 0.0475(14) 0.0329(12) 0.0365(12) 0.0062(10) 0.0154(11) 0.0059(10) 
C19 0.0482(14) 0.0279(11) 0.0419(13) 0.0007(10) 0.0126(11) -0.0080(10) 
C20 0.0342(12) 0.0322(12) 0.0305(11) -0.0009(9) 0.0046(9) -0.0045(9) 
C21 0.081(2) 0.0454(15) 0.0513(16) 0.0174(12) 0.0152(15) 0.0074(14) 
C22 0.0334(12) 0.0372(12) 0.0266(11) -0.0049(9) 0.0095(9) -0.0033(9) 
C23 0.0385(12) 0.0398(13) 0.0285(11) 0.0005(9) 0.0057(10) -0.0046(10) 
C24 0.0425(14) 0.0439(14) 0.0423(13) -0.0032(11) 0.0124(11) -0.0129(11) 
C25 0.0305(12) 0.0609(16) 0.0413(13) -0.0142(12) 0.0092(11) -0.0070(11) 
C26 0.0395(14) 0.0628(17) 0.0386(13) -0.0007(12) -0.0022(11) 0.0083(12) 
C27 0.0442(14) 0.0401(13) 0.0443(14) 0.0023(11) 0.0048(11) 0.0030(11) 
C28 0.0408(15) 0.089(2) 0.0660(18) -0.0241(16) 0.0047(14) -0.0151(15) 
C29 0.0383(15) 0.029(6) 0.0383(15) 0.001(2) 0.0125(12) -0.010(2) 
C30 0.034(3) 0.051(3) 0.049(3) -0.009(3) 0.018(2) -0.009(2) 
C31 0.032(3) 0.061(4) 0.073(5) -0.015(4) 0.015(3) 0.001(3) 
C32 0.065(7) 0.075(10) 0.115(9) -0.005(7) 0.013(6) 0.017(6) 
C29' 0.0383(15) 0.029(6) 0.0383(15) 0.001(2) 0.0125(12) -0.010(2) 
C30' 0.036(3) 0.053(3) 0.058(3) -0.022(2) 0.024(2) -0.017(2) 
C31' 0.034(4) 0.052(4) 0.083(5) -0.004(4) 0.018(4) 0.003(3) 
C32' 0.049(7) 0.053(6) 0.179(17) 0.002(9) 0.018(9) 0.015(5) 

_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 N3 2.0452(17) . ? 
Zr1 N1 2.0706(16) . ? 
Zr1 N2 2.0751(16) . ? 
Zr1 C29 2.19(2) . ? 
Zr1 C29' 2.27(2) . ? 
Zr1 C30 2.798(5) . ? 
Zr1 Si3 3.1705(6) . ? 
Zr1 Si2 3.1825(6) . ? 
Zr1 Si1 3.2034(6) . ? 
Si1 N1 1.7484(17) . ? 
Si1 C3 1.868(2) . ? 
Si1 C2 1.873(2) . ? 
Si1 C1 1.893(2) . ? 
N1 C8 1.418(2) . ? 
Si2 N2 1.7551(17) . ? 
Si2 C5 1.867(2) . ? 
Si2 C4 1.879(2) . ? 
Si2 C1 1.896(2) . ? 
N2 C15 1.422(2) . ? 
Si3 N3 1.7499(18) . ? 
Si3 C7 1.866(3) . ? 
Si3 C6 1.868(2) . ? 
Si3 C1 1.894(2) . ? 
N3 C22 1.430(3) . ? 
C1 H1A 1.0000 . ? 
C2 H2A 0.9800 . ? 
C2 H2B 0.9800 . ? 
C2 H2C 0.9800 . ? 
C3 H3A 0.9800 . ? 
C3 H3B 0.9800 . ? 
C3 H3C 0.9800 . ? 
C4 H4A 0.9800 . ? 
C4 H4B 0.9800 . ? 
C4 H4C 0.9800 . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C6 H6A 0.9800 . ? 
C6 H6B 0.9800 . ? 
C6 H6C 0.9800 . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C7 H7C 0.9800 . ? 
C8 C13 1.393(3) . ? 
C8 C9 1.395(3) . ? 
C9 C10 1.378(3) . ? 
C9 H9A 0.9500 . ? 
C10 C11 1.386(3) . ? 
C10 H10A 0.9500 . ? 
C11 C12 1.388(3) . ? 
C11 C14 1.513(3) . ? 
C12 C13 1.384(3) . ? 
C12 H12A 0.9500 . ? 
C13 H13A 0.9500 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C15 C20 1.386(3) . ? 
C15 C16 1.397(3) . ? 
C16 C17 1.383(3) . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.382(3) . ? 
C17 H17A 0.9500 . ? 
C18 C19 1.383(3) . ? 
C18 C21 1.513(3) . ? 
C19 C20 1.387(3) . ? 
C19 H19A 0.9500 . ? 
C20 H20A 0.9500 . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
C21 H21D 0.9800 . ? 
C21 H21E 0.9800 . ? 
C21 H21F 0.9800 . ? 
C22 C23 1.387(3) . ? 
C22 C27 1.394(3) . ? 
C23 C24 1.391(3) . ? 
C23 H23A 0.9500 . ? 
C24 C25 1.380(3) . ? 
C24 H24A 0.9500 . ? 
C25 C26 1.384(3) . ? 
C25 C28 1.516(3) . ? 
C26 C27 1.375(3) . ? 
C26 H26A 0.9500 . ? 
C27 H27A 0.9500 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
C29 C30 1.542(9) . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C30 C31 1.508(6) . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
C31 C32 1.518(9) . ? 
C31 H31A 0.9900 . ? 
C31 H31B 0.9900 . ? 
C32 H32A 0.9800 . ? 
C32 H32B 0.9800 . ? 
C32 H32C 0.9800 . ? 
C29' C30' 1.538(9) . ? 
C29' H29C 0.9900 . ? 
C29' H29D 0.9900 . ? 
C30' C31' 1.526(7) . ? 
C30' H30C 0.9900 . ? 
C30' H30D 0.9900 . ? 
C31' C32' 1.515(10) . ? 
C31' H31C 0.9900 . ? 
C31' H31D 0.9900 . ? 
C32' H32D 0.9800 . ? 
C32' H32E 0.9800 . ? 
C32' H32F 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 
N3 Zr1 N1 102.48(7) . . ? 
N3 Zr1 N2 100.75(7) . . ? 
N1 Zr1 N2 102.09(6) . . ? 
N3 Zr1 C29 112.3(5) . . ? 
N1 Zr1 C29 114.2(4) . . ? 
N2 Zr1 C29 122.5(3) . . ? 
N3 Zr1 C29' 110.3(4) . . ? 
N1 Zr1 C29' 120.8(4) . . ? 
N2 Zr1 C29' 117.7(3) . . ? 
C29 Zr1 C29' 6.7(7) . . ? 
N3 Zr1 C30 92.63(12) . . ? 
N1 Zr1 C30 94.60(12) . . ? 
N2 Zr1 C30 155.69(12) . . ? 
C29 Zr1 C30 33.3(3) . . ? 
C29' Zr1 C30 38.0(3) . . ? 
N3 Zr1 Si3 30.51(5) . . ? 
N1 Zr1 Si3 89.41(5) . . ? 
N2 Zr1 Si3 76.71(5) . . ? 
C29 Zr1 Si3 142.2(5) . . ? 
C29' Zr1 Si3 139.1(4) . . ? 
C30 Zr1 Si3 121.45(11) . . ? 
N3 Zr1 Si2 89.66(5) . . ? 
N1 Zr1 Si2 76.68(5) . . ? 
N2 Zr1 Si2 30.72(5) . . ? 
C29 Zr1 Si2 151.2(3) . . ? 
C29' Zr1 Si2 147.6(3) . . ? 
C30 Zr1 Si2 171.27(12) . . ? 
Si3 Zr1 Si2 59.630(16) . . ? 
N3 Zr1 Si1 77.83(5) . . ? 
N1 Zr1 Si1 29.97(5) . . ? 
N2 Zr1 Si1 90.26(5) . . ? 
C29 Zr1 Si1 140.7(4) . . ? 
C29' Zr1 Si1 147.4(3) . . ? 
C30 Zr1 Si1 112.52(12) . . ? 
Si3 Zr1 Si1 59.723(16) . . ? 
Si2 Zr1 Si1 59.784(15) . . ? 
N1 Si1 C3 111.23(10) . . ? 
N1 Si1 C2 112.97(10) . . ? 
C3 Si1 C2 104.97(11) . . ? 
N1 Si1 C1 102.12(8) . . ? 
C3 Si1 C1 112.76(10) . . ? 
C2 Si1 C1 113.04(10) . . ? 
N1 Si1 Zr1 36.27(5) . . ? 
C3 Si1 Zr1 138.43(8) . . ? 
C2 Si1 Zr1 112.06(8) . . ? 
C1 Si1 Zr1 69.29(6) . . ? 
C8 N1 Si1 124.61(13) . . ? 
C8 N1 Zr1 121.07(12) . . ? 
Si1 N1 Zr1 113.76(8) . . ? 
N2 Si2 C5 112.52(10) . . ? 
N2 Si2 C4 109.61(9) . . ? 
C5 Si2 C4 107.85(11) . . ? 
N2 Si2 C1 103.35(8) . . ? 
C5 Si2 C1 110.04(10) . . ? 
C4 Si2 C1 113.52(10) . . ? 
N2 Si2 Zr1 37.16(5) . . ? 
C5 Si2 Zr1 139.38(8) . . ? 
C4 Si2 Zr1 108.84(8) . . ? 
C1 Si2 Zr1 69.80(6) . . ? 
C15 N2 Si2 121.83(13) . . ? 
C15 N2 Zr1 125.92(13) . . ? 
Si2 N2 Zr1 112.11(8) . . ? 
N3 Si3 C7 111.96(11) . . ? 
N3 Si3 C6 108.12(10) . . ? 
C7 Si3 C6 105.35(12) . . ? 
N3 Si3 C1 103.58(9) . . ? 
C7 Si3 C1 112.93(11) . . ? 
C6 Si3 C1 114.96(10) . . ? 
N3 Si3 Zr1 36.40(5) . . ? 
C7 Si3 Zr1 138.98(10) . . ? 
C6 Si3 Zr1 109.73(9) . . ? 
C1 Si3 Zr1 70.13(6) . . ? 
C22 N3 Si3 122.15(13) . . ? 
C22 N3 Zr1 123.91(13) . . ? 
Si3 N3 Zr1 113.09(9) . . ? 
Si1 C1 Si3 113.87(11) . . ? 
Si1 C1 Si2 114.27(10) . . ? 
Si3 C1 Si2 112.94(10) . . ? 
Si1 C1 H1A 104.8 . . ? 
Si3 C1 H1A 104.8 . . ? 
Si2 C1 H1A 104.8 . . ? 
Si1 C2 H2A 109.5 . . ? 
Si1 C2 H2B 109.5 . . ? 
H2A C2 H2B 109.5 . . ? 
Si1 C2 H2C 109.5 . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
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 . . ? 
Si2 C4 H4A 109.5 . . ? 
Si2 C4 H4B 109.5 . . ? 
H4A C4 H4B 109.5 . . ? 
Si2 C4 H4C 109.5 . . ? 
H4A C4 H4C 109.5 . . ? 
H4B C4 H4C 109.5 . . ? 
Si2 C5 H5A 109.5 . . ? 
Si2 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
Si2 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
Si3 C6 H6A 109.5 . . ? 
Si3 C6 H6B 109.5 . . ? 
H6A C6 H6B 109.5 . . ? 
Si3 C6 H6C 109.5 . . ? 
H6A C6 H6C 109.5 . . ? 
H6B C6 H6C 109.5 . . ? 
Si3 C7 H7A 109.5 . . ? 
Si3 C7 H7B 109.5 . . ? 
H7A C7 H7B 109.5 . . ? 
Si3 C7 H7C 109.5 . . ? 
H7A C7 H7C 109.5 . . ? 
H7B C7 H7C 109.5 . . ? 
C13 C8 C9 116.90(19) . . ? 
C13 C8 N1 120.06(18) . . ? 
C9 C8 N1 123.02(18) . . ? 
C10 C9 C8 121.11(19) . . ? 
C10 C9 H9A 119.4 . . ? 
C8 C9 H9A 119.4 . . ? 
C9 C10 C11 122.0(2) . . ? 
C9 C10 H10A 119.0 . . ? 
C11 C10 H10A 119.0 . . ? 
C10 C11 C12 117.0(2) . . ? 
C10 C11 C14 120.8(2) . . ? 
C12 C11 C14 122.1(2) . . ? 
C13 C12 C11 121.3(2) . . ? 
C13 C12 H12A 119.3 . . ? 
C11 C12 H12A 119.3 . . ? 
C12 C13 C8 121.58(19) . . ? 
C12 C13 H13A 119.2 . . ? 
C8 C13 H13A 119.2 . . ? 
C11 C14 H14A 109.5 . . ? 
C11 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C11 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C20 C15 C16 116.90(18) . . ? 
C20 C15 N2 120.14(18) . . ? 
C16 C15 N2 122.96(18) . . ? 
C17 C16 C15 121.1(2) . . ? 
C17 C16 H16A 119.5 . . ? 
C15 C16 H16A 119.5 . . ? 
C18 C17 C16 121.9(2) . . ? 
C18 C17 H17A 119.1 . . ? 
C16 C17 H17A 119.1 . . ? 
C17 C18 C19 117.1(2) . . ? 
C17 C18 C21 121.6(2) . . ? 
C19 C18 C21 121.3(2) . . ? 
C18 C19 C20 121.5(2) . . ? 
C18 C19 H19A 119.2 . . ? 
C20 C19 H19A 119.2 . . ? 
C15 C20 C19 121.5(2) . . ? 
C15 C20 H20A 119.3 . . ? 
C19 C20 H20A 119.3 . . ? 
C18 C21 H21A 109.5 . . ? 
C18 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
C18 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
C18 C21 H21D 109.5 . . ? 
H21A C21 H21D 141.1 . . ? 
H21B C21 H21D 56.3 . . ? 
H21C C21 H21D 56.3 . . ? 
C18 C21 H21E 109.5 . . ? 
H21A C21 H21E 56.3 . . ? 
H21B C21 H21E 141.1 . . ? 
H21C C21 H21E 56.3 . . ? 
H21D C21 H21E 109.5 . . ? 
C18 C21 H21F 109.5 . . ? 
H21A C21 H21F 56.3 . . ? 
H21B C21 H21F 56.3 . . ? 
H21C C21 H21F 141.1 . . ? 
H21D C21 H21F 109.5 . . ? 
H21E C21 H21F 109.5 . . ? 
C23 C22 C27 117.6(2) . . ? 
C23 C22 N3 121.26(18) . . ? 
C27 C22 N3 121.14(19) . . ? 
C22 C23 C24 120.9(2) . . ? 
C22 C23 H23A 119.5 . . ? 
C24 C23 H23A 119.5 . . ? 
C25 C24 C23 121.4(2) . . ? 
C25 C24 H24A 119.3 . . ? 
C23 C24 H24A 119.3 . . ? 
C24 C25 C26 117.3(2) . . ? 
C24 C25 C28 122.0(2) . . ? 
C26 C25 C28 120.7(2) . . ? 
C27 C26 C25 122.1(2) . . ? 
C27 C26 H26A 119.0 . . ? 
C25 C26 H26A 119.0 . . ? 
C26 C27 C22 120.7(2) . . ? 
C26 C27 H27A 119.6 . . ? 
C22 C27 H27A 119.6 . . ? 
C25 C28 H28A 109.5 . . ? 
C25 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C25 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C30 C29 Zr1 95.7(10) . . ? 
C30 C29 H29A 112.6 . . ? 
Zr1 C29 H29A 112.6 . . ? 
C30 C29 H29B 112.6 . . ? 
Zr1 C29 H29B 112.6 . . ? 
H29A C29 H29B 110.1 . . ? 
C31 C30 C29 116.9(7) . . ? 
C31 C30 Zr1 135.1(4) . . ? 
C29 C30 Zr1 51.1(8) . . ? 
C31 C30 H30A 108.1 . . ? 
C29 C30 H30A 108.1 . . ? 
Zr1 C30 H30A 116.7 . . ? 
C31 C30 H30B 108.1 . . ? 
C29 C30 H30B 108.1 . . ? 
Zr1 C30 H30B 57.3 . . ? 
H30A C30 H30B 107.3 . . ? 
C30 C31 C32 115.6(10) . . ? 
C30 C31 H31A 108.4 . . ? 
C32 C31 H31A 108.4 . . ? 
C30 C31 H31B 108.4 . . ? 
C32 C31 H31B 108.4 . . ? 
H31A C31 H31B 107.4 . . ? 
C30' C29' Zr1 115.9(11) . . ? 
C30' C29' H29C 108.3 . . ? 
Zr1 C29' H29C 108.3 . . ? 
C30' C29' H29D 108.3 . . ? 
Zr1 C29' H29D 108.3 . . ? 
H29C C29' H29D 107.4 . . ? 
C31' C30' C29' 113.1(8) . . ? 
C31' C30' H30C 109.0 . . ? 
C29' C30' H30C 109.0 . . ? 
C31' C30' H30D 109.0 . . ? 
C29' C30' H30D 109.0 . . ? 
H30C C30' H30D 107.8 . . ? 
C32' C31' C30' 112.8(9) . . ? 
C32' C31' H31C 109.0 . . ? 
C30' C31' H31C 109.0 . . ? 
C32' C31' H31D 109.0 . . ? 
C30' C31' H31D 109.0 . . ? 
H31C C31' H31D 107.8 . . ? 

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 
N3 Zr1 Si1 N1 -144.75(10) . . . . ? 
N2 Zr1 Si1 N1 114.31(10) . . . . ? 
C29 Zr1 Si1 N1 -34.3(7) . . . . ? 
C29' Zr1 Si1 N1 -36.0(8) . . . . ? 
C30 Zr1 Si1 N1 -56.96(14) . . . . ? 
Si3 Zr1 Si1 N1 -171.29(9) . . . . ? 
Si2 Zr1 Si1 N1 118.43(9) . . . . ? 
N3 Zr1 Si1 C3 163.13(13) . . . . ? 
N1 Zr1 Si1 C3 -52.12(15) . . . . ? 
N2 Zr1 Si1 C3 62.18(13) . . . . ? 
C29 Zr1 Si1 C3 -86.5(7) . . . . ? 
C29' Zr1 Si1 C3 -88.1(8) . . . . ? 
C30 Zr1 Si1 C3 -109.08(16) . . . . ? 
Si3 Zr1 Si1 C3 136.59(12) . . . . ? 
Si2 Zr1 Si1 C3 66.31(12) . . . . ? 
N3 Zr1 Si1 C2 -45.59(10) . . . . ? 
N1 Zr1 Si1 C2 99.16(13) . . . . ? 
N2 Zr1 Si1 C2 -146.53(10) . . . . ? 
C29 Zr1 Si1 C2 64.8(7) . . . . ? 
C29' Zr1 Si1 C2 63.2(8) . . . . ? 
C30 Zr1 Si1 C2 42.20(14) . . . . ? 
Si3 Zr1 Si1 C2 -72.12(9) . . . . ? 
Si2 Zr1 Si1 C2 -142.40(9) . . . . ? 
N3 Zr1 Si1 C1 61.77(8) . . . . ? 
N1 Zr1 Si1 C1 -153.48(11) . . . . ? 
N2 Zr1 Si1 C1 -39.18(8) . . . . ? 
C29 Zr1 Si1 C1 172.2(7) . . . . ? 
C29' Zr1 Si1 C1 170.5(8) . . . . ? 
C30 Zr1 Si1 C1 149.56(13) . . . . ? 
Si3 Zr1 Si1 C1 35.23(7) . . . . ? 
Si2 Zr1 Si1 C1 -35.05(7) . . . . ? 
C3 Si1 N1 C8 -42.70(18) . . . . ? 
C2 Si1 N1 C8 75.05(18) . . . . ? 
C1 Si1 N1 C8 -163.23(15) . . . . ? 
Zr1 Si1 N1 C8 171.5(2) . . . . ? 
C3 Si1 N1 Zr1 145.81(10) . . . . ? 
C2 Si1 N1 Zr1 -96.44(12) . . . . ? 
C1 Si1 N1 Zr1 25.28(11) . . . . ? 
N3 Zr1 N1 C8 -136.53(14) . . . . ? 
N2 Zr1 N1 C8 119.42(14) . . . . ? 
C29 Zr1 N1 C8 -14.9(4) . . . . ? 
C29' Zr1 N1 C8 -13.5(5) . . . . ? 
C30 Zr1 N1 C8 -42.80(18) . . . . ? 
Si3 Zr1 N1 C8 -164.31(14) . . . . ? 
Si2 Zr1 N1 C8 136.83(14) . . . . ? 
Si1 Zr1 N1 C8 -171.8(2) . . . . ? 
N3 Zr1 N1 Si1 35.30(10) . . . . ? 
N2 Zr1 N1 Si1 -68.75(10) . . . . ? 
C29 Zr1 N1 Si1 157.0(4) . . . . ? 
C29' Zr1 N1 Si1 158.4(4) . . . . ? 
C30 Zr1 N1 Si1 129.02(13) . . . . ? 
Si3 Zr1 N1 Si1 7.52(8) . . . . ? 
Si2 Zr1 N1 Si1 -51.34(8) . . . . ? 
N3 Zr1 Si2 N2 112.02(10) . . . . ? 
N1 Zr1 Si2 N2 -145.07(10) . . . . ? 
C29 Zr1 Si2 N2 -28.8(10) . . . . ? 
C29' Zr1 Si2 N2 -17.6(8) . . . . ? 
C30 Zr1 Si2 N2 -142.6(7) . . . . ? 
Si3 Zr1 Si2 N2 117.67(9) . . . . ? 
Si1 Zr1 Si2 N2 -171.90(9) . . . . ? 
N3 Zr1 Si2 C5 56.36(14) . . . . ? 
N1 Zr1 Si2 C5 159.28(13) . . . . ? 
N2 Zr1 Si2 C5 -55.66(15) . . . . ? 
C29 Zr1 Si2 C5 -84.4(10) . . . . ? 
C29' Zr1 Si2 C5 -73.3(8) . . . . ? 
C30 Zr1 Si2 C5 161.7(7) . . . . ? 
Si3 Zr1 Si2 C5 62.01(13) . . . . ? 
Si1 Zr1 Si2 C5 132.44(13) . . . . ? 
N3 Zr1 Si2 C4 -150.11(9) . . . . ? 
N1 Zr1 Si2 C4 -47.19(9) . . . . ? 
N2 Zr1 Si2 C4 97.87(12) . . . . ? 
C29 Zr1 Si2 C4 69.1(10) . . . . ? 
C29' Zr1 Si2 C4 80.2(8) . . . . ? 
C30 Zr1 Si2 C4 -44.8(7) . . . . ? 
Si3 Zr1 Si2 C4 -144.46(8) . . . . ? 
Si1 Zr1 Si2 C4 -74.03(8) . . . . ? 
N3 Zr1 Si2 C1 -41.22(8) . . . . ? 
N1 Zr1 Si2 C1 61.70(8) . . . . ? 
N2 Zr1 Si2 C1 -153.23(11) . . . . ? 
C29 Zr1 Si2 C1 178.0(10) . . . . ? 
C29' Zr1 Si2 C1 -170.9(8) . . . . ? 
C30 Zr1 Si2 C1 64.1(7) . . . . ? 
Si3 Zr1 Si2 C1 -35.56(6) . . . . ? 
Si1 Zr1 Si2 C1 34.86(6) . . . . ? 
C5 Si2 N2 C15 -31.46(19) . . . . ? 
C4 Si2 N2 C15 88.54(17) . . . . ? 
C1 Si2 N2 C15 -150.13(15) . . . . ? 
Zr1 Si2 N2 C15 -175.9(2) . . . . ? 
C5 Si2 N2 Zr1 144.41(10) . . . . ? 
C4 Si2 N2 Zr1 -95.59(11) . . . . ? 
C1 Si2 N2 Zr1 25.75(11) . . . . ? 
N3 Zr1 N2 C15 105.01(16) . . . . ? 
N1 Zr1 N2 C15 -149.59(15) . . . . ? 
C29 Zr1 N2 C15 -20.3(6) . . . . ? 
C29' Zr1 N2 C15 -14.9(5) . . . . ? 
C30 Zr1 N2 C15 -17.2(4) . . . . ? 
Si3 Zr1 N2 C15 123.94(16) . . . . ? 
Si2 Zr1 N2 C15 175.7(2) . . . . ? 
Si1 Zr1 N2 C15 -177.33(15) . . . . ? 
N3 Zr1 N2 Si2 -70.67(10) . . . . ? 
N1 Zr1 N2 Si2 34.74(10) . . . . ? 
C29 Zr1 N2 Si2 164.0(6) . . . . ? 
C29' Zr1 N2 Si2 169.4(5) . . . . ? 
C30 Zr1 N2 Si2 167.1(3) . . . . ? 
Si3 Zr1 N2 Si2 -51.73(8) . . . . ? 
Si1 Zr1 N2 Si2 6.99(8) . . . . ? 
N1 Zr1 Si3 N3 116.31(11) . . . . ? 
N2 Zr1 Si3 N3 -141.11(11) . . . . ? 
C29 Zr1 Si3 N3 -14.6(5) . . . . ? 
C29' Zr1 Si3 N3 -24.0(4) . . . . ? 
C30 Zr1 Si3 N3 21.28(17) . . . . ? 
Si2 Zr1 Si3 N3 -168.82(10) . . . . ? 
Si1 Zr1 Si3 N3 120.65(10) . . . . ? 
N3 Zr1 Si3 C7 -53.20(16) . . . . ? 
N1 Zr1 Si3 C7 63.12(14) . . . . ? 
N2 Zr1 Si3 C7 165.69(14) . . . . ? 
C29 Zr1 Si3 C7 -67.8(5) . . . . ? 
C29' Zr1 Si3 C7 -77.2(4) . . . . ? 
C30 Zr1 Si3 C7 -31.92(19) . . . . ? 
Si2 Zr1 Si3 C7 137.98(13) . . . . ? 
Si1 Zr1 Si3 C7 67.46(13) . . . . ? 
N3 Zr1 Si3 C6 94.03(13) . . . . ? 
N1 Zr1 Si3 C6 -149.65(10) . . . . ? 
N2 Zr1 Si3 C6 -47.08(10) . . . . ? 
C29 Zr1 Si3 C6 79.5(5) . . . . ? 
C29' Zr1 Si3 C6 70.1(4) . . . . ? 
C30 Zr1 Si3 C6 115.32(16) . . . . ? 
Si2 Zr1 Si3 C6 -74.78(9) . . . . ? 
Si1 Zr1 Si3 C6 -145.31(9) . . . . ? 
N3 Zr1 Si3 C1 -155.66(12) . . . . ? 
N1 Zr1 Si3 C1 -39.34(8) . . . . ? 
N2 Zr1 Si3 C1 63.23(8) . . . . ? 
C29 Zr1 Si3 C1 -170.2(5) . . . . ? 
C29' Zr1 Si3 C1 -179.6(4) . . . . ? 
C30 Zr1 Si3 C1 -134.37(15) . . . . ? 
Si2 Zr1 Si3 C1 35.53(7) . . . . ? 
Si1 Zr1 Si3 C1 -35.00(7) . . . . ? 
C7 Si3 N3 C22 -44.70(19) . . . . ? 
C6 Si3 N3 C22 70.92(18) . . . . ? 
C1 Si3 N3 C22 -166.68(16) . . . . ? 
Zr1 Si3 N3 C22 169.8(2) . . . . ? 
C7 Si3 N3 Zr1 145.48(11) . . . . ? 
C6 Si3 N3 Zr1 -98.90(12) . . . . ? 
C1 Si3 N3 Zr1 23.50(11) . . . . ? 
N1 Zr1 N3 C22 123.75(16) . . . . ? 
N2 Zr1 N3 C22 -131.16(16) . . . . ? 
C29 Zr1 N3 C22 0.8(4) . . . . ? 
C29' Zr1 N3 C22 -6.1(3) . . . . ? 
C30 Zr1 N3 C22 28.44(19) . . . . ? 
Si3 Zr1 N3 C22 -169.6(2) . . . . ? 
Si2 Zr1 N3 C22 -159.98(15) . . . . ? 
Si1 Zr1 N3 C22 140.92(16) . . . . ? 
N1 Zr1 N3 Si3 -66.64(10) . . . . ? 
N2 Zr1 N3 Si3 38.46(10) . . . . ? 
C29 Zr1 N3 Si3 170.4(4) . . . . ? 
C29' Zr1 N3 Si3 163.5(3) . . . . ? 
C30 Zr1 N3 Si3 -161.94(14) . . . . ? 
Si2 Zr1 N3 Si3 9.63(8) . . . . ? 
Si1 Zr1 N3 Si3 -49.46(8) . . . . ? 
N1 Si1 C1 Si3 -81.46(11) . . . . ? 
C3 Si1 C1 Si3 159.08(11) . . . . ? 
C2 Si1 C1 Si3 40.20(15) . . . . ? 
Zr1 Si1 C1 Si3 -65.79(9) . . . . ? 
N1 Si1 C1 Si2 50.37(12) . . . . ? 
C3 Si1 C1 Si2 -69.09(14) . . . . ? 
C2 Si1 C1 Si2 172.04(11) . . . . ? 
Zr1 Si1 C1 Si2 66.04(9) . . . . ? 
N3 Si3 C1 Si1 51.85(12) . . . . ? 
C7 Si3 C1 Si1 -69.48(15) . . . . ? 
C6 Si3 C1 Si1 169.59(11) . . . . ? 
Zr1 Si3 C1 Si1 66.43(9) . . . . ? 
N3 Si3 C1 Si2 -80.62(12) . . . . ? 
C7 Si3 C1 Si2 158.05(13) . . . . ? 
C6 Si3 C1 Si2 37.12(15) . . . . ? 
Zr1 Si3 C1 Si2 -66.05(9) . . . . ? 
N2 Si2 C1 Si1 -82.69(11) . . . . ? 
C5 Si2 C1 Si1 156.94(11) . . . . ? 
C4 Si2 C1 Si1 35.96(14) . . . . ? 
Zr1 Si2 C1 Si1 -66.45(9) . . . . ? 
N2 Si2 C1 Si3 49.59(12) . . . . ? 
C5 Si2 C1 Si3 -70.78(13) . . . . ? 
C4 Si2 C1 Si3 168.25(11) . . . . ? 
Zr1 Si2 C1 Si3 65.83(9) . . . . ? 
Si1 N1 C8 C13 140.54(17) . . . . ? 
Zr1 N1 C8 C13 -48.6(2) . . . . ? 
Si1 N1 C8 C9 -41.3(3) . . . . ? 
Zr1 N1 C8 C9 129.64(18) . . . . ? 
C13 C8 C9 C10 -0.8(3) . . . . ? 
N1 C8 C9 C10 -179.01(19) . . . . ? 
C8 C9 C10 C11 1.8(3) . . . . ? 
C9 C10 C11 C12 -1.1(3) . . . . ? 
C9 C10 C11 C14 179.7(2) . . . . ? 
C10 C11 C12 C13 -0.7(3) . . . . ? 
C14 C11 C12 C13 178.6(2) . . . . ? 
C11 C12 C13 C8 1.7(3) . . . . ? 
C9 C8 C13 C12 -1.0(3) . . . . ? 
N1 C8 C13 C12 177.32(19) . . . . ? 
Si2 N2 C15 C20 141.20(17) . . . . ? 
Zr1 N2 C15 C20 -34.1(3) . . . . ? 
Si2 N2 C15 C16 -39.1(3) . . . . ? 
Zr1 N2 C15 C16 145.59(17) . . . . ? 
C20 C15 C16 C17 -1.0(3) . . . . ? 
N2 C15 C16 C17 179.3(2) . . . . ? 
C15 C16 C17 C18 0.8(4) . . . . ? 
C16 C17 C18 C19 0.2(3) . . . . ? 
C16 C17 C18 C21 -178.4(2) . . . . ? 
C17 C18 C19 C20 -0.9(3) . . . . ? 
C21 C18 C19 C20 177.7(2) . . . . ? 
C16 C15 C20 C19 0.3(3) . . . . ? 
N2 C15 C20 C19 180.00(19) . . . . ? 
C18 C19 C20 C15 0.7(3) . . . . ? 
Si3 N3 C22 C23 -96.9(2) . . . . ? 
Zr1 N3 C22 C23 71.8(2) . . . . ? 
Si3 N3 C22 C27 85.5(2) . . . . ? 
Zr1 N3 C22 C27 -105.8(2) . . . . ? 
C27 C22 C23 C24 1.2(3) . . . . ? 
N3 C22 C23 C24 -176.52(19) . . . . ? 
C22 C23 C24 C25 -0.9(3) . . . . ? 
C23 C24 C25 C26 0.0(3) . . . . ? 
C23 C24 C25 C28 179.8(2) . . . . ? 
C24 C25 C26 C27 0.7(4) . . . . ? 
C28 C25 C26 C27 -179.2(2) . . . . ? 
C25 C26 C27 C22 -0.4(4) . . . . ? 
C23 C22 C27 C26 -0.5(3) . . . . ? 
N3 C22 C27 C26 177.2(2) . . . . ? 
N3 Zr1 C29 C30 57.7(9) . . . . ? 
N1 Zr1 C29 C30 -58.4(9) . . . . ? 
N2 Zr1 C29 C30 177.7(5) . . . . ? 
C29' Zr1 C29 C30 132(8) . . . . ? 
Si3 Zr1 C29 C30 65.7(11) . . . . ? 
Si2 Zr1 C29 C30 -165.3(3) . . . . ? 
Si1 Zr1 C29 C30 -40.4(13) . . . . ? 
Zr1 C29 C30 C31 127.7(5) . . . . ? 
N3 Zr1 C30 C31 140.8(6) . . . . ? 
N1 Zr1 C30 C31 38.1(6) . . . . ? 
N2 Zr1 C30 C31 -95.5(6) . . . . ? 
C29 Zr1 C30 C31 -90.7(11) . . . . ? 
C29' Zr1 C30 C31 -98.8(10) . . . . ? 
Si3 Zr1 C30 C31 130.2(5) . . . . ? 
Si2 Zr1 C30 C31 35.7(11) . . . . ? 
Si1 Zr1 C30 C31 62.9(6) . . . . ? 
N3 Zr1 C30 C29 -128.4(9) . . . . ? 
N1 Zr1 C30 C29 128.8(9) . . . . ? 
N2 Zr1 C30 C29 -4.7(10) . . . . ? 
C29' Zr1 C30 C29 -8.1(16) . . . . ? 
Si3 Zr1 C30 C29 -139.1(9) . . . . ? 
Si2 Zr1 C30 C29 126.4(11) . . . . ? 
Si1 Zr1 C30 C29 153.7(9) . . . . ? 
C29 C30 C31 C32 -171.0(17) . . . . ? 
Zr1 C30 C31 C32 -110.2(14) . . . . ? 
N3 Zr1 C29' C30' 100.4(9) . . . . ? 
N1 Zr1 C29' C30' -18.9(11) . . . . ? 
N2 Zr1 C29' C30' -144.9(7) . . . . ? 
C29 Zr1 C29' C30' -8(6) . . . . ? 
C30 Zr1 C29' C30' 33.6(5) . . . . ? 
Si3 Zr1 C29' C30' 113.1(9) . . . . ? 
Si2 Zr1 C29' C30' -134.8(5) . . . . ? 
Si1 Zr1 C29' C30' 1.1(16) . . . . ? 
Zr1 C29' C30' C31' -52.1(11) . . . . ? 
C29' C30' C31' C32' 176.8(15) . . . . ? 

_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.05 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.350 
_refine_diff_density_min   -0.209 
_refine_diff_density_rms    0.045 

#===END

data_3b

_database_code_CSD	183856



_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             3b 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C29 H40 F3 N3 Si3 Zr' 
_chemical_formula_sum 
'C29 H40 F3 N3 Si3 Zr' 
_chemical_formula_weight          663.13 

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' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Si'  'Si'   0.0817   0.0704 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Zr'  'Zr'  -2.9673   0.5597 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 

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

_cell_length_a                    9.576(1) 
_cell_length_b                    19.106(2) 
_cell_length_c                    18.087(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.160(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3283.3(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     4085 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.25 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.342 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1376 
_exptl_absorpt_coefficient_mu     0.484 
_exptl_absorpt_correction_type    multiscans 
_exptl_absorpt_correction_T_min   0.803152 
_exptl_absorpt_correction_T_max   1.000000 
_exptl_absorpt_process_details    'SADABS, R, Blessing, 1995' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART Platform CCD' 
_diffrn_measurement_method        'area detector, omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21519 
_diffrn_reflns_av_R_equivalents   0.0249 
_diffrn_reflns_av_sigmaI/netI     0.0213 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          25.06 
_reflns_number_total              5808 
_reflns_number_gt                 4866 
_reflns_threshold_expression      >2sigma(I) 

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

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0491P)^2^+1.3484P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5808 
_refine_ls_number_parameters      358 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0377 
_refine_ls_R_factor_gt            0.0283 
_refine_ls_wR_factor_ref          0.0808 
_refine_ls_wR_factor_gt           0.0766 
_refine_ls_goodness_of_fit_ref    1.010 
_refine_ls_restrained_S_all       1.010 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Zr1 Zr -0.14891(2) -0.056873(11) 0.224817(11) 0.02602(8) Uani 1 1 d . . . 
Si1 Si 0.18397(6) -0.06539(3) 0.22264(3) 0.02936(15) Uani 1 1 d . . . 
N1 N 0.04146(19) -0.00806(9) 0.21691(10) 0.0283(4) Uani 1 1 d . . . 
Si2 Si -0.02545(7) -0.15401(3) 0.10808(3) 0.03128(15) Uani 1 1 d . . . 
N2 N -0.18212(19) -0.11739(10) 0.13040(10) 0.0292(4) Uani 1 1 d . . . 
Si3 Si 0.01743(7) -0.19531(3) 0.28082(3) 0.03182(15) Uani 1 1 d . . . 
N3 N -0.09572(19) -0.13087(10) 0.30680(10) 0.0305(4) Uani 1 1 d . . . 
C1 C 0.0953(2) -0.15285(12) 0.19995(12) 0.0289(5) Uani 1 1 d . . . 
H1A H 0.1744 -0.1846 0.1910 0.035 Uiso 1 1 calc R . . 
C2 C 0.2911(3) -0.06491(13) 0.31666(14) 0.0398(6) Uani 1 1 d . . . 
H2A H 0.3914 -0.0654 0.3107 0.060 Uiso 0.50 1 calc PR . . 
H2B H 0.2683 -0.1064 0.3446 0.060 Uiso 0.50 1 calc PR . . 
H2C H 0.2695 -0.0227 0.3438 0.060 Uiso 0.50 1 calc PR . . 
H2D H 0.2281 -0.0643 0.3554 0.060 Uiso 0.50 1 calc PR . . 
H2E H 0.3511 -0.0232 0.3215 0.060 Uiso 0.50 1 calc PR . . 
H2F H 0.3500 -0.1070 0.3223 0.060 Uiso 0.50 1 calc PR . . 
C3 C 0.3099(3) -0.03997(15) 0.15632(15) 0.0450(6) Uani 1 1 d . . . 
H3A H 0.4041 -0.0339 0.1837 0.067 Uiso 0.50 1 calc PR . . 
H3B H 0.2792 0.0041 0.1318 0.067 Uiso 0.50 1 calc PR . . 
H3C H 0.3125 -0.0767 0.1187 0.067 Uiso 0.50 1 calc PR . . 
H3D H 0.2598 -0.0371 0.1058 0.067 Uiso 0.50 1 calc PR . . 
H3E H 0.3847 -0.0751 0.1577 0.067 Uiso 0.50 1 calc PR . . 
H3F H 0.3513 0.0057 0.1707 0.067 Uiso 0.50 1 calc PR . . 
C4 C 0.0381(3) -0.10069(16) 0.03233(13) 0.0463(7) Uani 1 1 d . . . 
H4A H 0.0451 -0.1305 -0.0112 0.070 Uiso 0.50 1 calc PR . . 
H4B H 0.1309 -0.0811 0.0500 0.070 Uiso 0.50 1 calc PR . . 
H4C H -0.0283 -0.0625 0.0184 0.070 Uiso 0.50 1 calc PR . . 
H4D H 0.0534 -0.0523 0.0494 0.070 Uiso 0.50 1 calc PR . . 
H4E H -0.0324 -0.1016 -0.0118 0.070 Uiso 0.50 1 calc PR . . 
H4F H 0.1268 -0.1202 0.0197 0.070 Uiso 0.50 1 calc PR . . 
C5 C -0.0520(3) -0.24353(15) 0.06836(16) 0.0530(7) Uani 1 1 d . . . 
H5A H -0.0208 -0.2448 0.0188 0.080 Uiso 0.50 1 calc PR . . 
H5B H -0.1521 -0.2558 0.0643 0.080 Uiso 0.50 1 calc PR . . 
H5C H 0.0028 -0.2772 0.1010 0.080 Uiso 0.50 1 calc PR . . 
H5D H -0.0926 -0.2737 0.1040 0.080 Uiso 0.50 1 calc PR . . 
H5E H 0.0387 -0.2627 0.0584 0.080 Uiso 0.50 1 calc PR . . 
H5F H -0.1162 -0.2413 0.0218 0.080 Uiso 0.50 1 calc PR . . 
C6 C -0.0844(3) -0.27686(14) 0.25481(16) 0.0495(7) Uani 1 1 d . . . 
H6A H -0.0193 -0.3147 0.2461 0.074 Uiso 0.50 1 calc PR . . 
H6B H -0.1492 -0.2686 0.2093 0.074 Uiso 0.50 1 calc PR . . 
H6C H -0.1381 -0.2901 0.2953 0.074 Uiso 0.50 1 calc PR . . 
H6D H -0.1851 -0.2676 0.2544 0.074 Uiso 0.50 1 calc PR . . 
H6E H -0.0552 -0.3137 0.2912 0.074 Uiso 0.50 1 calc PR . . 
H6F H -0.0663 -0.2922 0.2052 0.074 Uiso 0.50 1 calc PR . . 
C7 C 0.1524(3) -0.22314(15) 0.35925(14) 0.0453(6) Uani 1 1 d . . . 
H7A H 0.1450 -0.2737 0.3671 0.068 Uiso 0.50 1 calc PR . . 
H7B H 0.1363 -0.1983 0.4048 0.068 Uiso 0.50 1 calc PR . . 
H7C H 0.2467 -0.2120 0.3469 0.068 Uiso 0.50 1 calc PR . . 
H7D H 0.2070 -0.1823 0.3788 0.068 Uiso 0.50 1 calc PR . . 
H7E H 0.2157 -0.2577 0.3410 0.068 Uiso 0.50 1 calc PR . . 
H7F H 0.1053 -0.2440 0.3990 0.068 Uiso 0.50 1 calc PR . . 
C8 C 0.0497(2) 0.06592(11) 0.22336(11) 0.0269(5) Uani 1 1 d . . . 
C9 C 0.1382(2) 0.09927(13) 0.27989(13) 0.0365(6) Uani 1 1 d . . . 
H9A H 0.1989 0.0718 0.3139 0.044 Uiso 1 1 calc R . . 
C10 C 0.1394(3) 0.17125(13) 0.28738(14) 0.0402(6) Uani 1 1 d . . . 
H10A H 0.2010 0.1934 0.3256 0.048 Uiso 1 1 calc R . . 
C11 C 0.0501(3) 0.21000(12) 0.23855(14) 0.0362(5) Uani 1 1 d . . . 
F1 F 0.05033(16) 0.28133(7) 0.24703(9) 0.0516(4) Uani 1 1 d . . . 
C12 C -0.0391(2) 0.18004(12) 0.18207(13) 0.0357(5) Uani 1 1 d . . . 
H12A H -0.1004 0.2081 0.1490 0.043 Uiso 1 1 calc R . . 
C13 C -0.0378(2) 0.10804(12) 0.17430(12) 0.0319(5) Uani 1 1 d . . . 
H13A H -0.0976 0.0868 0.1348 0.038 Uiso 1 1 calc R . . 
C14 C -0.3101(2) -0.12677(12) 0.08137(12) 0.0297(5) Uani 1 1 d . . . 
C15 C -0.3482(3) -0.08195(16) 0.02250(15) 0.0490(7) Uani 1 1 d . . . 
H15A H -0.2892 -0.0433 0.0149 0.059 Uiso 1 1 calc R . . 
C16 C -0.4704(3) -0.09193(19) -0.02580(15) 0.0584(8) Uani 1 1 d . . . 
H16A H -0.4956 -0.0605 -0.0660 0.070 Uiso 1 1 calc R . . 
C17 C -0.5536(3) -0.14742(17) -0.01471(15) 0.0495(7) Uani 1 1 d . . . 
F2 F -0.67480(17) -0.15797(12) -0.06293(10) 0.0768(6) Uani 1 1 d . . . 
C18 C -0.5221(3) -0.19251(17) 0.04260(18) 0.0576(8) Uani 1 1 d . . . 
H18A H -0.5828 -0.2306 0.0496 0.069 Uiso 1 1 calc R . . 
C19 C -0.3993(3) -0.18204(14) 0.09106(15) 0.0471(6) Uani 1 1 d . . . 
H19A H -0.3762 -0.2134 0.1315 0.057 Uiso 1 1 calc R . . 
C20 C -0.1581(2) -0.13099(11) 0.37411(12) 0.0285(5) Uani 1 1 d . . . 
C21 C -0.3015(2) -0.14287(12) 0.37355(12) 0.0321(5) Uani 1 1 d . . . 
H21A H -0.3568 -0.1553 0.3281 0.039 Uiso 1 1 calc R . . 
C22 C -0.3655(2) -0.13696(13) 0.43792(13) 0.0361(5) Uani 1 1 d . . . 
H22A H -0.4636 -0.1450 0.4370 0.043 Uiso 1 1 calc R . . 
C23 C -0.2842(3) -0.11926(13) 0.50292(12) 0.0351(5) Uani 1 1 d . . . 
F3 F -0.34682(15) -0.11161(9) 0.56632(8) 0.0497(4) Uani 1 1 d . . . 
C24 C -0.1418(3) -0.10857(14) 0.50672(13) 0.0419(6) Uani 1 1 d . . . 
H24A H -0.0873 -0.0975 0.5528 0.050 Uiso 1 1 calc R . . 
C25 C -0.0789(3) -0.11430(14) 0.44164(13) 0.0402(6) Uani 1 1 d . . . 
H25A H 0.0195 -0.1067 0.4433 0.048 Uiso 1 1 calc R . . 
C26 C -0.3231(2) 0.01339(13) 0.24539(13) 0.0348(5) Uani 1 1 d . . . 
H26A H -0.3452 0.0482 0.2050 0.042 Uiso 1 1 calc R . . 
H26B H -0.4093 -0.0127 0.2534 0.042 Uiso 1 1 calc R . . 
C27 C -0.2508(2) 0.04663(12) 0.31741(13) 0.0336(5) Uani 1 1 d . . . 
H27A H -0.1691 0.0173 0.3367 0.040 Uiso 1 1 calc R . . 
H27B H -0.2142 0.0931 0.3053 0.040 Uiso 1 1 calc R . . 
C28 C -0.3446(3) 0.05563(13) 0.37889(13) 0.0366(5) Uani 1 1 d . . . 
H28A H -0.4210 0.0890 0.3618 0.044 Uiso 1 1 calc R . . 
H28B H -0.3887 0.0101 0.3880 0.044 Uiso 1 1 calc R . . 
C29 C -0.2656(3) 0.08214(17) 0.45179(15) 0.0532(7) Uani 1 1 d . . . 
H29A H -0.3315 0.0878 0.4887 0.080 Uiso 1 1 calc R . . 
H29B H -0.2218 0.1273 0.4433 0.080 Uiso 1 1 calc R . . 
H29C H -0.1926 0.0483 0.4703 0.080 Uiso 1 1 calc R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Zr1 0.02748(13) 0.02759(13) 0.02241(12) -0.00366(8) 0.00076(8) 0.00023(9) 
Si1 0.0283(3) 0.0323(3) 0.0270(3) 0.0006(3) 0.0016(3) -0.0007(3) 
N1 0.0308(10) 0.0258(10) 0.0270(9) 0.0001(8) -0.0010(8) -0.0026(8) 
Si2 0.0364(3) 0.0331(4) 0.0241(3) -0.0050(3) 0.0027(3) 0.0030(3) 
N2 0.0318(10) 0.0305(10) 0.0245(9) -0.0044(8) -0.0002(8) -0.0013(8) 
Si3 0.0378(4) 0.0288(3) 0.0291(3) 0.0032(3) 0.0055(3) 0.0009(3) 
N3 0.0346(10) 0.0334(11) 0.0239(9) -0.0009(8) 0.0056(8) -0.0007(8) 
C1 0.0309(12) 0.0297(12) 0.0263(11) -0.0003(9) 0.0043(9) 0.0035(9) 
C2 0.0360(13) 0.0420(15) 0.0392(14) -0.0014(11) -0.0045(11) 0.0021(11) 
C3 0.0376(14) 0.0563(17) 0.0422(15) 0.0039(12) 0.0091(11) -0.0074(12) 
C4 0.0461(15) 0.0666(19) 0.0271(13) 0.0048(12) 0.0072(11) 0.0047(13) 
C5 0.0635(18) 0.0458(16) 0.0475(16) -0.0201(13) -0.0021(14) 0.0091(14) 
C6 0.0629(18) 0.0348(15) 0.0526(16) 0.0024(12) 0.0139(14) -0.0079(13) 
C7 0.0503(15) 0.0484(16) 0.0376(14) 0.0153(12) 0.0076(12) 0.0097(12) 
C8 0.0288(11) 0.0287(12) 0.0233(11) 0.0009(9) 0.0035(9) -0.0026(9) 
C9 0.0416(14) 0.0314(13) 0.0333(13) 0.0049(10) -0.0087(10) 0.0000(10) 
C10 0.0452(14) 0.0323(13) 0.0388(14) -0.0010(11) -0.0114(11) -0.0060(11) 
C11 0.0401(13) 0.0254(12) 0.0424(14) 0.0015(10) 0.0023(11) -0.0029(10) 
F1 0.0586(9) 0.0261(8) 0.0651(10) 0.0003(7) -0.0121(8) -0.0008(7) 
C12 0.0357(13) 0.0335(13) 0.0354(13) 0.0063(10) -0.0060(10) 0.0032(10) 
C13 0.0321(12) 0.0345(13) 0.0276(12) -0.0006(10) -0.0025(9) -0.0033(10) 
C14 0.0319(12) 0.0320(12) 0.0247(11) -0.0082(9) 0.0018(9) 0.0004(9) 
C15 0.0444(15) 0.0557(17) 0.0443(15) 0.0125(13) -0.0049(12) -0.0063(13) 
C16 0.0473(17) 0.087(2) 0.0375(15) 0.0125(15) -0.0071(13) 0.0007(16) 
C17 0.0311(13) 0.077(2) 0.0378(14) -0.0227(14) -0.0055(11) 0.0062(13) 
F2 0.0393(9) 0.1273(18) 0.0583(11) -0.0356(11) -0.0156(8) 0.0037(10) 
C18 0.0413(16) 0.0563(19) 0.073(2) -0.0101(16) -0.0029(14) -0.0161(13) 
C19 0.0422(15) 0.0466(16) 0.0502(16) 0.0077(13) -0.0035(12) -0.0081(12) 
C20 0.0343(12) 0.0272(11) 0.0241(11) 0.0028(9) 0.0035(9) 0.0005(9) 
C21 0.0360(12) 0.0343(13) 0.0248(11) 0.0012(9) -0.0011(9) -0.0074(10) 
C22 0.0300(12) 0.0434(14) 0.0349(13) 0.0035(11) 0.0042(10) -0.0054(10) 
C23 0.0413(13) 0.0397(14) 0.0259(12) 0.0005(10) 0.0103(10) -0.0002(11) 
F3 0.0470(9) 0.0740(11) 0.0303(7) -0.0045(7) 0.0133(6) -0.0026(8) 
C24 0.0411(14) 0.0594(17) 0.0242(12) -0.0061(11) -0.0001(10) -0.0055(12) 
C25 0.0295(12) 0.0595(17) 0.0309(13) -0.0030(12) 0.0011(10) -0.0070(11) 
C26 0.0313(12) 0.0387(14) 0.0337(12) -0.0038(11) 0.0020(10) 0.0024(10) 
C27 0.0300(12) 0.0308(13) 0.0398(13) -0.0044(10) 0.0036(10) 0.0027(9) 
C28 0.0389(13) 0.0382(14) 0.0324(12) -0.0021(10) 0.0033(10) 0.0042(11) 
C29 0.0566(17) 0.0602(18) 0.0403(15) -0.0122(14) -0.0032(13) 0.0097(14) 

_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 2.0540(18) . ? 
Zr1 N3 2.0660(18) . ? 
Zr1 N1 2.0684(18) . ? 
Zr1 C26 2.209(2) . ? 
Zr1 C27 2.842(2) . ? 
Zr1 Si2 3.1499(7) . ? 
Zr1 Si3 3.1870(7) . ? 
Zr1 Si1 3.1970(7) . ? 
Si1 N1 1.7429(19) . ? 
Si1 C3 1.868(2) . ? 
Si1 C2 1.873(2) . ? 
Si1 C1 1.896(2) . ? 
N1 C8 1.420(3) . ? 
Si2 N2 1.7476(19) . ? 
Si2 C5 1.860(3) . ? 
Si2 C4 1.869(3) . ? 
Si2 C1 1.902(2) . ? 
N2 C14 1.431(3) . ? 
Si3 N3 1.7428(19) . ? 
Si3 C6 1.867(3) . ? 
Si3 C7 1.873(3) . ? 
Si3 C1 1.904(2) . ? 
N3 C20 1.422(3) . ? 
C1 H1A 1.0000 . ? 
C2 H2A 0.9800 . ? 
C2 H2B 0.9800 . ? 
C2 H2C 0.9800 . ? 
C2 H2D 0.9800 . ? 
C2 H2E 0.9800 . ? 
C2 H2F 0.9800 . ? 
C3 H3A 0.9800 . ? 
C3 H3B 0.9800 . ? 
C3 H3C 0.9800 . ? 
C3 H3D 0.9800 . ? 
C3 H3E 0.9800 . ? 
C3 H3F 0.9800 . ? 
C4 H4A 0.9800 . ? 
C4 H4B 0.9800 . ? 
C4 H4C 0.9800 . ? 
C4 H4D 0.9800 . ? 
C4 H4E 0.9800 . ? 
C4 H4F 0.9800 . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C5 H5D 0.9800 . ? 
C5 H5E 0.9800 . ? 
C5 H5F 0.9800 . ? 
C6 H6A 0.9800 . ? 
C6 H6B 0.9800 . ? 
C6 H6C 0.9800 . ? 
C6 H6D 0.9800 . ? 
C6 H6E 0.9800 . ? 
C6 H6F 0.9800 . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C7 H7C 0.9800 . ? 
C7 H7D 0.9800 . ? 
C7 H7E 0.9800 . ? 
C7 H7F 0.9800 . ? 
C8 C13 1.397(3) . ? 
C8 C9 1.398(3) . ? 
C9 C10 1.382(3) . ? 
C9 H9A 0.9500 . ? 
C10 C11 1.368(3) . ? 
C10 H10A 0.9500 . ? 
C11 F1 1.371(3) . ? 
C11 C12 1.372(3) . ? 
C12 C13 1.383(3) . ? 
C12 H12A 0.9500 . ? 
C13 H13A 0.9500 . ? 
C14 C15 1.380(3) . ? 
C14 C19 1.383(3) . ? 
C15 C16 1.384(4) . ? 
C15 H15A 0.9500 . ? 
C16 C17 1.356(4) . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.353(4) . ? 
C17 F2 1.377(3) . ? 
C18 C19 1.391(4) . ? 
C18 H18A 0.9500 . ? 
C19 H19A 0.9500 . ? 
C20 C21 1.391(3) . ? 
C20 C25 1.392(3) . ? 
C21 C22 1.386(3) . ? 
C21 H21A 0.9500 . ? 
C22 C23 1.369(3) . ? 
C22 H22A 0.9500 . ? 
C23 F3 1.366(2) . ? 
C23 C24 1.372(3) . ? 
C24 C25 1.391(3) . ? 
C24 H24A 0.9500 . ? 
C25 H25A 0.9500 . ? 
C26 C27 1.535(3) . ? 
C26 H26A 0.9900 . ? 
C26 H26B 0.9900 . ? 
C27 C28 1.524(3) . ? 
C27 H27A 0.9900 . ? 
C27 H27B 0.9900 . ? 
C28 C29 1.523(3) . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C29 H29A 0.9800 . ? 
C29 H29B 0.9800 . ? 
C29 H29C 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 Zr1 N3 102.14(7) . . ? 
N2 Zr1 N1 104.05(7) . . ? 
N3 Zr1 N1 102.56(7) . . ? 
N2 Zr1 C26 116.12(8) . . ? 
N3 Zr1 C26 114.76(8) . . ? 
N1 Zr1 C26 115.36(8) . . ? 
N2 Zr1 C27 148.52(7) . . ? 
N3 Zr1 C27 97.20(7) . . ? 
N1 Zr1 C27 95.58(7) . . ? 
C26 Zr1 C27 32.41(7) . . ? 
N2 Zr1 Si2 31.04(5) . . ? 
N3 Zr1 Si2 89.90(5) . . ? 
N1 Zr1 Si2 79.14(5) . . ? 
C26 Zr1 Si2 145.63(6) . . ? 
C27 Zr1 Si2 171.97(5) . . ? 
N2 Zr1 Si3 79.43(5) . . ? 
N3 Zr1 Si3 30.14(5) . . ? 
N1 Zr1 Si3 89.21(5) . . ? 
C26 Zr1 Si3 143.99(7) . . ? 
C27 Zr1 Si3 125.80(5) . . ? 
Si2 Zr1 Si3 60.634(17) . . ? 
N2 Zr1 Si1 90.71(5) . . ? 
N3 Zr1 Si1 79.46(5) . . ? 
N1 Zr1 Si1 29.93(5) . . ? 
C26 Zr1 Si1 143.93(6) . . ? 
C27 Zr1 Si1 117.31(5) . . ? 
Si2 Zr1 Si1 60.240(17) . . ? 
Si3 Zr1 Si1 60.134(17) . . ? 
N1 Si1 C3 111.21(11) . . ? 
N1 Si1 C2 112.76(10) . . ? 
C3 Si1 C2 104.92(12) . . ? 
N1 Si1 C1 102.40(9) . . ? 
C3 Si1 C1 113.44(11) . . ? 
C2 Si1 C1 112.37(11) . . ? 
N1 Si1 Zr1 36.31(6) . . ? 
C3 Si1 Zr1 135.98(9) . . ? 
C2 Si1 Zr1 114.99(8) . . ? 
C1 Si1 Zr1 68.11(7) . . ? 
C8 N1 Si1 125.86(15) . . ? 
C8 N1 Zr1 118.92(14) . . ? 
Si1 N1 Zr1 113.76(9) . . ? 
N2 Si2 C5 112.17(12) . . ? 
N2 Si2 C4 108.58(11) . . ? 
C5 Si2 C4 105.03(14) . . ? 
N2 Si2 C1 103.85(9) . . ? 
C5 Si2 C1 112.77(12) . . ? 
C4 Si2 C1 114.57(11) . . ? 
N2 Si2 Zr1 37.31(6) . . ? 
C5 Si2 Zr1 139.10(10) . . ? 
C4 Si2 Zr1 110.73(9) . . ? 
C1 Si2 Zr1 69.25(7) . . ? 
C14 N2 Si2 120.00(14) . . ? 
C14 N2 Zr1 128.13(14) . . ? 
Si2 N2 Zr1 111.65(9) . . ? 
N3 Si3 C6 109.56(11) . . ? 
N3 Si3 C7 112.95(11) . . ? 
C6 Si3 C7 104.09(13) . . ? 
N3 Si3 C1 102.84(9) . . ? 
C6 Si3 C1 113.84(11) . . ? 
C7 Si3 C1 113.78(11) . . ? 
N3 Si3 Zr1 36.54(6) . . ? 
C6 Si3 Zr1 112.83(10) . . ? 
C7 Si3 Zr1 138.30(9) . . ? 
C1 Si3 Zr1 68.30(7) . . ? 
C20 N3 Si3 124.86(15) . . ? 
C20 N3 Zr1 121.56(14) . . ? 
Si3 N3 Zr1 113.32(9) . . ? 
Si1 C1 Si2 113.98(11) . . ? 
Si1 C1 Si3 114.64(11) . . ? 
Si2 C1 Si3 114.36(11) . . ? 
Si1 C1 H1A 104.0 . . ? 
Si2 C1 H1A 104.0 . . ? 
Si3 C1 H1A 104.0 . . ? 
Si1 C2 H2A 109.5 . . ? 
Si1 C2 H2B 109.5 . . ? 
H2A C2 H2B 109.5 . . ? 
Si1 C2 H2C 109.5 . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
Si1 C2 H2D 109.5 . . ? 
H2A C2 H2D 141.1 . . ? 
H2B C2 H2D 56.3 . . ? 
H2C C2 H2D 56.3 . . ? 
Si1 C2 H2E 109.5 . . ? 
H2A C2 H2E 56.3 . . ? 
H2B C2 H2E 141.1 . . ? 
H2C C2 H2E 56.3 . . ? 
H2D C2 H2E 109.5 . . ? 
Si1 C2 H2F 109.5 . . ? 
H2A C2 H2F 56.3 . . ? 
H2B C2 H2F 56.3 . . ? 
H2C C2 H2F 141.1 . . ? 
H2D C2 H2F 109.5 . . ? 
H2E C2 H2F 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 . . ? 
Si1 C3 H3D 109.5 . . ? 
H3A C3 H3D 141.1 . . ? 
H3B C3 H3D 56.3 . . ? 
H3C C3 H3D 56.3 . . ? 
Si1 C3 H3E 109.5 . . ? 
H3A C3 H3E 56.3 . . ? 
H3B C3 H3E 141.1 . . ? 
H3C C3 H3E 56.3 . . ? 
H3D C3 H3E 109.5 . . ? 
Si1 C3 H3F 109.5 . . ? 
H3A C3 H3F 56.3 . . ? 
H3B C3 H3F 56.3 . . ? 
H3C C3 H3F 141.1 . . ? 
H3D C3 H3F 109.5 . . ? 
H3E C3 H3F 109.5 . . ? 
Si2 C4 H4A 109.5 . . ? 
Si2 C4 H4B 109.5 . . ? 
H4A C4 H4B 109.5 . . ? 
Si2 C4 H4C 109.5 . . ? 
H4A C4 H4C 109.5 . . ? 
H4B C4 H4C 109.5 . . ? 
Si2 C4 H4D 109.5 . . ? 
H4A C4 H4D 141.1 . . ? 
H4B C4 H4D 56.3 . . ? 
H4C C4 H4D 56.3 . . ? 
Si2 C4 H4E 109.5 . . ? 
H4A C4 H4E 56.3 . . ? 
H4B C4 H4E 141.1 . . ? 
H4C C4 H4E 56.3 . . ? 
H4D C4 H4E 109.5 . . ? 
Si2 C4 H4F 109.5 . . ? 
H4A C4 H4F 56.3 . . ? 
H4B C4 H4F 56.3 . . ? 
H4C C4 H4F 141.1 . . ? 
H4D C4 H4F 109.5 . . ? 
H4E C4 H4F 109.5 . . ? 
Si2 C5 H5A 109.5 . . ? 
Si2 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
Si2 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
Si2 C5 H5D 109.5 . . ? 
H5A C5 H5D 141.1 . . ? 
H5B C5 H5D 56.3 . . ? 
H5C C5 H5D 56.3 . . ? 
Si2 C5 H5E 109.5 . . ? 
H5A C5 H5E 56.3 . . ? 
H5B C5 H5E 141.1 . . ? 
H5C C5 H5E 56.3 . . ? 
H5D C5 H5E 109.5 . . ? 
Si2 C5 H5F 109.5 . . ? 
H5A C5 H5F 56.3 . . ? 
H5B C5 H5F 56.3 . . ? 
H5C C5 H5F 141.1 . . ? 
H5D C5 H5F 109.5 . . ? 
H5E C5 H5F 109.5 . . ? 
Si3 C6 H6A 109.5 . . ? 
Si3 C6 H6B 109.5 . . ? 
H6A C6 H6B 109.5 . . ? 
Si3 C6 H6C 109.5 . . ? 
H6A C6 H6C 109.5 . . ? 
H6B C6 H6C 109.5 . . ? 
Si3 C6 H6D 109.5 . . ? 
H6A C6 H6D 141.1 . . ? 
H6B C6 H6D 56.3 . . ? 
H6C C6 H6D 56.3 . . ? 
Si3 C6 H6E 109.5 . . ? 
H6A C6 H6E 56.3 . . ? 
H6B C6 H6E 141.1 . . ? 
H6C C6 H6E 56.3 . . ? 
H6D C6 H6E 109.5 . . ? 
Si3 C6 H6F 109.5 . . ? 
H6A C6 H6F 56.3 . . ? 
H6B C6 H6F 56.3 . . ? 
H6C C6 H6F 141.1 . . ? 
H6D C6 H6F 109.5 . . ? 
H6E C6 H6F 109.5 . . ? 
Si3 C7 H7A 109.5 . . ? 
Si3 C7 H7B 109.5 . . ? 
H7A C7 H7B 109.5 . . ? 
Si3 C7 H7C 109.5 . . ? 
H7A C7 H7C 109.5 . . ? 
H7B C7 H7C 109.5 . . ? 
Si3 C7 H7D 109.5 . . ? 
H7A C7 H7D 141.1 . . ? 
H7B C7 H7D 56.3 . . ? 
H7C C7 H7D 56.3 . . ? 
Si3 C7 H7E 109.5 . . ? 
H7A C7 H7E 56.3 . . ? 
H7B C7 H7E 141.1 . . ? 
H7C C7 H7E 56.3 . . ? 
H7D C7 H7E 109.5 . . ? 
Si3 C7 H7F 109.5 . . ? 
H7A C7 H7F 56.3 . . ? 
H7B C7 H7F 56.3 . . ? 
H7C C7 H7F 141.1 . . ? 
H7D C7 H7F 109.5 . . ? 
H7E C7 H7F 109.5 . . ? 
C13 C8 C9 117.6(2) . . ? 
C13 C8 N1 119.91(19) . . ? 
C9 C8 N1 122.4(2) . . ? 
C10 C9 C8 121.5(2) . . ? 
C10 C9 H9A 119.3 . . ? 
C8 C9 H9A 119.3 . . ? 
C11 C10 C9 118.6(2) . . ? 
C11 C10 H10A 120.7 . . ? 
C9 C10 H10A 120.7 . . ? 
C10 C11 F1 118.2(2) . . ? 
C10 C11 C12 122.4(2) . . ? 
F1 C11 C12 119.4(2) . . ? 
C11 C12 C13 118.6(2) . . ? 
C11 C12 H12A 120.7 . . ? 
C13 C12 H12A 120.7 . . ? 
C12 C13 C8 121.4(2) . . ? 
C12 C13 H13A 119.3 . . ? 
C8 C13 H13A 119.3 . . ? 
C15 C14 C19 117.6(2) . . ? 
C15 C14 N2 121.6(2) . . ? 
C19 C14 N2 120.8(2) . . ? 
C14 C15 C16 121.6(3) . . ? 
C14 C15 H15A 119.2 . . ? 
C16 C15 H15A 119.2 . . ? 
C17 C16 C15 118.7(3) . . ? 
C17 C16 H16A 120.6 . . ? 
C15 C16 H16A 120.6 . . ? 
C18 C17 C16 122.2(2) . . ? 
C18 C17 F2 118.8(3) . . ? 
C16 C17 F2 119.0(3) . . ? 
C17 C18 C19 118.8(3) . . ? 
C17 C18 H18A 120.6 . . ? 
C19 C18 H18A 120.6 . . ? 
C14 C19 C18 121.1(3) . . ? 
C14 C19 H19A 119.4 . . ? 
C18 C19 H19A 119.4 . . ? 
C21 C20 C25 118.3(2) . . ? 
C21 C20 N3 120.9(2) . . ? 
C25 C20 N3 120.7(2) . . ? 
C22 C21 C20 121.3(2) . . ? 
C22 C21 H21A 119.3 . . ? 
C20 C21 H21A 119.3 . . ? 
C23 C22 C21 118.6(2) . . ? 
C23 C22 H22A 120.7 . . ? 
C21 C22 H22A 120.7 . . ? 
F3 C23 C22 119.0(2) . . ? 
F3 C23 C24 118.6(2) . . ? 
C22 C23 C24 122.3(2) . . ? 
C23 C24 C25 118.5(2) . . ? 
C23 C24 H24A 120.7 . . ? 
C25 C24 H24A 120.7 . . ? 
C24 C25 C20 121.0(2) . . ? 
C24 C25 H25A 119.5 . . ? 
C20 C25 H25A 119.5 . . ? 
C27 C26 Zr1 97.12(14) . . ? 
C27 C26 H26A 112.3 . . ? 
Zr1 C26 H26A 112.3 . . ? 
C27 C26 H26B 112.3 . . ? 
Zr1 C26 H26B 112.3 . . ? 
H26A C26 H26B 109.9 . . ? 
C28 C27 C26 114.90(19) . . ? 
C28 C27 Zr1 141.76(16) . . ? 
C26 C27 Zr1 50.47(11) . . ? 
C28 C27 H27A 108.5 . . ? 
C26 C27 H27A 108.5 . . ? 
Zr1 C27 H27A 60.0 . . ? 
C28 C27 H27B 108.5 . . ? 
C26 C27 H27B 108.5 . . ? 
Zr1 C27 H27B 109.7 . . ? 
H27A C27 H27B 107.5 . . ? 
C29 C28 C27 113.2(2) . . ? 
C29 C28 H28A 108.9 . . ? 
C27 C28 H28A 108.9 . . ? 
C29 C28 H28B 108.9 . . ? 
C27 C28 H28B 108.9 . . ? 
H28A C28 H28B 107.7 . . ? 
C28 C29 H29A 109.5 . . ? 
C28 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C28 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 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 
N2 Zr1 Si1 N1 117.72(11) . . . . ? 
N3 Zr1 Si1 N1 -140.07(11) . . . . ? 
C26 Zr1 Si1 N1 -22.16(15) . . . . ? 
C27 Zr1 Si1 N1 -47.35(11) . . . . ? 
Si2 Zr1 Si1 N1 123.94(10) . . . . ? 
Si3 Zr1 Si1 N1 -164.91(10) . . . . ? 
N2 Zr1 Si1 C3 59.67(14) . . . . ? 
N3 Zr1 Si1 C3 161.88(14) . . . . ? 
N1 Zr1 Si1 C3 -58.05(16) . . . . ? 
C26 Zr1 Si1 C3 -80.21(17) . . . . ? 
C27 Zr1 Si1 C3 -105.41(14) . . . . ? 
Si2 Zr1 Si1 C3 65.88(13) . . . . ? 
Si3 Zr1 Si1 C3 137.04(13) . . . . ? 
N2 Zr1 Si1 C2 -147.32(10) . . . . ? 
N3 Zr1 Si1 C2 -45.10(10) . . . . ? 
N1 Zr1 Si1 C2 94.96(13) . . . . ? 
C26 Zr1 Si1 C2 72.80(14) . . . . ? 
C27 Zr1 Si1 C2 47.61(11) . . . . ? 
Si2 Zr1 Si1 C2 -141.10(9) . . . . ? 
Si3 Zr1 Si1 C2 -69.95(9) . . . . ? 
N2 Zr1 Si1 C1 -41.94(9) . . . . ? 
N3 Zr1 Si1 C1 60.28(9) . . . . ? 
N1 Zr1 Si1 C1 -159.66(12) . . . . ? 
C26 Zr1 Si1 C1 178.18(13) . . . . ? 
C27 Zr1 Si1 C1 152.99(9) . . . . ? 
Si2 Zr1 Si1 C1 -35.72(7) . . . . ? 
Si3 Zr1 Si1 C1 35.43(7) . . . . ? 
C3 Si1 N1 C8 -53.3(2) . . . . ? 
C2 Si1 N1 C8 64.3(2) . . . . ? 
C1 Si1 N1 C8 -174.75(17) . . . . ? 
Zr1 Si1 N1 C8 166.0(2) . . . . ? 
C3 Si1 N1 Zr1 140.77(11) . . . . ? 
C2 Si1 N1 Zr1 -101.70(12) . . . . ? 
C1 Si1 N1 Zr1 19.29(11) . . . . ? 
N2 Zr1 N1 C8 127.13(15) . . . . ? 
N3 Zr1 N1 C8 -126.74(15) . . . . ? 
C26 Zr1 N1 C8 -1.25(17) . . . . ? 
C27 Zr1 N1 C8 -28.07(15) . . . . ? 
Si2 Zr1 N1 C8 145.81(15) . . . . ? 
Si3 Zr1 N1 C8 -153.97(14) . . . . ? 
Si1 Zr1 N1 C8 -167.0(2) . . . . ? 
N2 Zr1 N1 Si1 -65.85(10) . . . . ? 
N3 Zr1 N1 Si1 40.28(11) . . . . ? 
C26 Zr1 N1 Si1 165.77(10) . . . . ? 
C27 Zr1 N1 Si1 138.95(10) . . . . ? 
Si2 Zr1 N1 Si1 -47.17(8) . . . . ? 
Si3 Zr1 N1 Si1 13.05(9) . . . . ? 
N3 Zr1 Si2 N2 114.24(11) . . . . ? 
N1 Zr1 Si2 N2 -142.95(11) . . . . ? 
C26 Zr1 Si2 N2 -23.46(16) . . . . ? 
C27 Zr1 Si2 N2 -93.5(4) . . . . ? 
Si3 Zr1 Si2 N2 121.79(10) . . . . ? 
Si1 Zr1 Si2 N2 -167.88(10) . . . . ? 
N2 Zr1 Si2 C5 -55.64(18) . . . . ? 
N3 Zr1 Si2 C5 58.60(16) . . . . ? 
N1 Zr1 Si2 C5 161.42(16) . . . . ? 
C26 Zr1 Si2 C5 -79.10(19) . . . . ? 
C27 Zr1 Si2 C5 -149.2(4) . . . . ? 
Si3 Zr1 Si2 C5 66.15(15) . . . . ? 
Si1 Zr1 Si2 C5 136.49(15) . . . . ? 
N2 Zr1 Si2 C4 93.75(14) . . . . ? 
N3 Zr1 Si2 C4 -152.02(11) . . . . ? 
N1 Zr1 Si2 C4 -49.20(10) . . . . ? 
C26 Zr1 Si2 C4 70.29(15) . . . . ? 
C27 Zr1 Si2 C4 0.2(4) . . . . ? 
Si3 Zr1 Si2 C4 -144.47(9) . . . . ? 
Si1 Zr1 Si2 C4 -74.13(9) . . . . ? 
N2 Zr1 Si2 C1 -156.86(13) . . . . ? 
N3 Zr1 Si2 C1 -42.63(9) . . . . ? 
N1 Zr1 Si2 C1 60.19(9) . . . . ? 
C26 Zr1 Si2 C1 179.68(14) . . . . ? 
C27 Zr1 Si2 C1 109.6(4) . . . . ? 
Si3 Zr1 Si2 C1 -35.08(7) . . . . ? 
Si1 Zr1 Si2 C1 35.26(7) . . . . ? 
C5 Si2 N2 C14 -40.7(2) . . . . ? 
C4 Si2 N2 C14 74.94(19) . . . . ? 
C1 Si2 N2 C14 -162.74(17) . . . . ? 
Zr1 Si2 N2 C14 175.0(2) . . . . ? 
C5 Si2 N2 Zr1 144.30(12) . . . . ? 
C4 Si2 N2 Zr1 -100.08(12) . . . . ? 
C1 Si2 N2 Zr1 22.24(12) . . . . ? 
N3 Zr1 N2 C14 116.62(18) . . . . ? 
N1 Zr1 N2 C14 -136.93(18) . . . . ? 
C26 Zr1 N2 C14 -9.0(2) . . . . ? 
C27 Zr1 N2 C14 -10.0(3) . . . . ? 
Si2 Zr1 N2 C14 -174.5(2) . . . . ? 
Si3 Zr1 N2 C14 136.58(18) . . . . ? 
Si1 Zr1 N2 C14 -164.01(18) . . . . ? 
N3 Zr1 N2 Si2 -68.86(11) . . . . ? 
N1 Zr1 N2 Si2 37.59(11) . . . . ? 
C26 Zr1 N2 Si2 165.51(10) . . . . ? 
C27 Zr1 N2 Si2 164.51(10) . . . . ? 
Si3 Zr1 N2 Si2 -48.90(8) . . . . ? 
Si1 Zr1 N2 Si2 10.51(9) . . . . ? 
N2 Zr1 Si3 N3 -138.35(12) . . . . ? 
N1 Zr1 Si3 N3 117.19(12) . . . . ? 
C26 Zr1 Si3 N3 -18.02(15) . . . . ? 
C27 Zr1 Si3 N3 20.88(12) . . . . ? 
Si2 Zr1 Si3 N3 -164.84(11) . . . . ? 
Si1 Zr1 Si3 N3 124.66(11) . . . . ? 
N2 Zr1 Si3 C6 -45.94(11) . . . . ? 
N3 Zr1 Si3 C6 92.41(14) . . . . ? 
N1 Zr1 Si3 C6 -150.39(11) . . . . ? 
C26 Zr1 Si3 C6 74.39(14) . . . . ? 
C27 Zr1 Si3 C6 113.29(11) . . . . ? 
Si2 Zr1 Si3 C6 -72.42(10) . . . . ? 
Si1 Zr1 Si3 C6 -142.93(10) . . . . ? 
N2 Zr1 Si3 C7 163.67(14) . . . . ? 
N3 Zr1 Si3 C7 -57.98(16) . . . . ? 
N1 Zr1 Si3 C7 59.21(13) . . . . ? 
C26 Zr1 Si3 C7 -76.00(16) . . . . ? 
C27 Zr1 Si3 C7 -37.10(14) . . . . ? 
Si2 Zr1 Si3 C7 137.18(13) . . . . ? 
Si1 Zr1 Si3 C7 66.68(13) . . . . ? 
N2 Zr1 Si3 C1 61.79(9) . . . . ? 
N3 Zr1 Si3 C1 -159.86(13) . . . . ? 
N1 Zr1 Si3 C1 -42.67(9) . . . . ? 
C26 Zr1 Si3 C1 -177.88(13) . . . . ? 
C27 Zr1 Si3 C1 -138.98(9) . . . . ? 
Si2 Zr1 Si3 C1 35.30(7) . . . . ? 
Si1 Zr1 Si3 C1 -35.20(7) . . . . ? 
C6 Si3 N3 C20 72.0(2) . . . . ? 
C7 Si3 N3 C20 -43.5(2) . . . . ? 
C1 Si3 N3 C20 -166.60(18) . . . . ? 
Zr1 Si3 N3 C20 174.2(2) . . . . ? 
C6 Si3 N3 Zr1 -102.24(13) . . . . ? 
C7 Si3 N3 Zr1 142.23(11) . . . . ? 
C1 Si3 N3 Zr1 19.15(12) . . . . ? 
N2 Zr1 N3 C20 -132.53(16) . . . . ? 
N1 Zr1 N3 C20 119.87(16) . . . . ? 
C26 Zr1 N3 C20 -6.01(19) . . . . ? 
C27 Zr1 N3 C20 22.48(17) . . . . ? 
Si2 Zr1 N3 C20 -161.28(16) . . . . ? 
Si3 Zr1 N3 C20 -174.5(2) . . . . ? 
Si1 Zr1 N3 C20 139.02(17) . . . . ? 
N2 Zr1 N3 Si3 41.93(11) . . . . ? 
N1 Zr1 N3 Si3 -65.67(11) . . . . ? 
C26 Zr1 N3 Si3 168.44(10) . . . . ? 
C27 Zr1 N3 Si3 -163.06(10) . . . . ? 
Si2 Zr1 N3 Si3 13.18(9) . . . . ? 
Si1 Zr1 N3 Si3 -46.52(9) . . . . ? 
N1 Si1 C1 Si2 54.52(13) . . . . ? 
C3 Si1 C1 Si2 -65.42(15) . . . . ? 
C2 Si1 C1 Si2 175.77(11) . . . . ? 
Zr1 Si1 C1 Si2 66.69(10) . . . . ? 
N1 Si1 C1 Si3 -79.96(13) . . . . ? 
C3 Si1 C1 Si3 160.10(13) . . . . ? 
C2 Si1 C1 Si3 41.29(16) . . . . ? 
Zr1 Si1 C1 Si3 -67.79(10) . . . . ? 
N2 Si2 C1 Si1 -81.85(12) . . . . ? 
C5 Si2 C1 Si1 156.49(13) . . . . ? 
C4 Si2 C1 Si1 36.42(16) . . . . ? 
Zr1 Si2 C1 Si1 -67.65(10) . . . . ? 
N2 Si2 C1 Si3 52.76(13) . . . . ? 
C5 Si2 C1 Si3 -68.90(16) . . . . ? 
C4 Si2 C1 Si3 171.03(12) . . . . ? 
Zr1 Si2 C1 Si3 66.96(10) . . . . ? 
N3 Si3 C1 Si1 55.91(13) . . . . ? 
C6 Si3 C1 Si1 174.34(13) . . . . ? 
C7 Si3 C1 Si1 -66.61(16) . . . . ? 
Zr1 Si3 C1 Si1 68.04(10) . . . . ? 
N3 Si3 C1 Si2 -78.40(13) . . . . ? 
C6 Si3 C1 Si2 40.03(17) . . . . ? 
C7 Si3 C1 Si2 159.08(12) . . . . ? 
Zr1 Si3 C1 Si2 -66.26(10) . . . . ? 
Si1 N1 C8 C13 136.64(18) . . . . ? 
Zr1 N1 C8 C13 -58.1(2) . . . . ? 
Si1 N1 C8 C9 -46.6(3) . . . . ? 
Zr1 N1 C8 C9 118.7(2) . . . . ? 
C13 C8 C9 C10 0.1(3) . . . . ? 
N1 C8 C9 C10 -176.7(2) . . . . ? 
C8 C9 C10 C11 0.9(4) . . . . ? 
C9 C10 C11 F1 179.0(2) . . . . ? 
C9 C10 C11 C12 -0.8(4) . . . . ? 
C10 C11 C12 C13 -0.3(4) . . . . ? 
F1 C11 C12 C13 179.9(2) . . . . ? 
C11 C12 C13 C8 1.3(4) . . . . ? 
C9 C8 C13 C12 -1.2(3) . . . . ? 
N1 C8 C13 C12 175.7(2) . . . . ? 
Si2 N2 C14 C15 -86.9(3) . . . . ? 
Zr1 N2 C14 C15 87.2(3) . . . . ? 
Si2 N2 C14 C19 92.3(2) . . . . ? 
Zr1 N2 C14 C19 -93.6(3) . . . . ? 
C19 C14 C15 C16 -0.6(4) . . . . ? 
N2 C14 C15 C16 178.6(3) . . . . ? 
C14 C15 C16 C17 -0.3(5) . . . . ? 
C15 C16 C17 C18 1.1(5) . . . . ? 
C15 C16 C17 F2 -179.5(3) . . . . ? 
C16 C17 C18 C19 -0.9(5) . . . . ? 
F2 C17 C18 C19 179.6(2) . . . . ? 
C15 C14 C19 C18 0.8(4) . . . . ? 
N2 C14 C19 C18 -178.4(2) . . . . ? 
C17 C18 C19 C14 0.0(4) . . . . ? 
Si3 N3 C20 C21 -109.5(2) . . . . ? 
Zr1 N3 C20 C21 64.3(3) . . . . ? 
Si3 N3 C20 C25 75.0(3) . . . . ? 
Zr1 N3 C20 C25 -111.2(2) . . . . ? 
C25 C20 C21 C22 1.3(3) . . . . ? 
N3 C20 C21 C22 -174.2(2) . . . . ? 
C20 C21 C22 C23 -0.2(4) . . . . ? 
C21 C22 C23 F3 178.4(2) . . . . ? 
C21 C22 C23 C24 -1.3(4) . . . . ? 
F3 C23 C24 C25 -178.1(2) . . . . ? 
C22 C23 C24 C25 1.6(4) . . . . ? 
C23 C24 C25 C20 -0.5(4) . . . . ? 
C21 C20 C25 C24 -1.0(4) . . . . ? 
N3 C20 C25 C24 174.6(2) . . . . ? 
N2 Zr1 C26 C27 -179.03(13) . . . . ? 
N3 Zr1 C26 C27 62.02(16) . . . . ? 
N1 Zr1 C26 C27 -56.91(16) . . . . ? 
Si2 Zr1 C26 C27 -165.81(10) . . . . ? 
Si3 Zr1 C26 C27 71.88(18) . . . . ? 
Si1 Zr1 C26 C27 -44.9(2) . . . . ? 
Zr1 C26 C27 C28 -137.70(17) . . . . ? 
N2 Zr1 C27 C28 82.2(3) . . . . ? 
N3 Zr1 C27 C28 -45.6(3) . . . . ? 
N1 Zr1 C27 C28 -149.0(3) . . . . ? 
C26 Zr1 C27 C28 80.5(3) . . . . ? 
Si2 Zr1 C27 C28 162.4(2) . . . . ? 
Si3 Zr1 C27 C28 -56.0(3) . . . . ? 
Si1 Zr1 C27 C28 -127.4(2) . . . . ? 
N2 Zr1 C27 C26 1.7(2) . . . . ? 
N3 Zr1 C27 C26 -126.07(15) . . . . ? 
N1 Zr1 C27 C26 130.48(15) . . . . ? 
Si2 Zr1 C27 C26 81.9(4) . . . . ? 
Si3 Zr1 C27 C26 -136.46(14) . . . . ? 
Si1 Zr1 C27 C26 152.12(13) . . . . ? 
C26 C27 C28 C29 174.4(2) . . . . ? 
Zr1 C27 C28 C29 117.4(3) . . . . ? 

_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.06 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.478 
_refine_diff_density_min   -0.355 
_refine_diff_density_rms    0.052 

#===END