#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/15/7011517.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7011517
loop_
_publ_author_name
'Jia, Li'
'Zhao, Jiquan'
'Ding, Errun'
'Brennessel, William W.'
_publ_section_title
;
 Synthesis, structures, and alkene hydrosilation activities of neutral
 tripodal amidozirconium alkyls
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2608
_journal_paper_doi               10.1039/b200789d
_journal_year                    2002
_chemical_formula_moiety         'C56 H80 Cl2 N6 Si6 Zr2'
_chemical_formula_sum            'C56 H80 Cl2 N6 Si6 Zr2'
_chemical_formula_weight         1259.14
_chemical_name_common            2a
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.187(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.700(3)
_cell_length_b                   25.525(5)
_cell_length_c                   18.183(4)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    173(2)
_cell_volume                     6341(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37121
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.901480
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         11187
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+5.5994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                9009
_reflns_number_total             11187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200789d.txt
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011517
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'
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_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'
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_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_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) . . . . ?
