#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004983.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_7004983
loop_
_publ_author_name
'Hitchcock, Peter B.'
'Lappert, Michael F.'
'Merle, Philippe G.'
_publ_section_title
;
 Synthesis and structures of selected benzamidinates of Li, Na, Al, Zr
 and Sn(II) using the C1-symmetric ligands [N(SiMe3)C(C6H4Me-4 or
 Ph)NPh]-.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              585
_journal_page_last               594
_journal_paper_doi               10.1039/b614351b
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C51 H63 Cl1 N6 Si3 Zr1, 3(C7 H8)'
_chemical_formula_sum            'C72 H87 Cl N6 Si3 Zr'
_chemical_formula_weight         1247.42
_chemical_name_common            '[ZrCl{Me3SiNC(C6H4Me)NPh}3].3(toluene)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             1999-12-07T10:21:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.887(2)
_cell_angle_beta                 98.208(2)
_cell_angle_gamma                105.088(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1992(5)
_cell_length_b                   16.9004(7)
_cell_length_c                   17.7967(7)
_cell_measurement_reflns_used    68640
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.246
_cell_measurement_wavelength     0.71073
_cell_volume                     3582.0(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32825
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         12331
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+14.9844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                9899
_reflns_number_total             12331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614351b.txt
_cod_data_source_block           (6)-dec599
_cod_original_cell_volume        3582.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zr Zr 0.81501(4) 0.77452(3) 0.68675(3) 0.02955(17) Uani 1 1 d . . .
Cl Cl 0.72048(12) 0.66784(10) 0.53311(9) 0.0490(4) Uani 1 1 d . . .
Si1 Si 0.92074(12) 0.58913(10) 0.60856(10) 0.0372(4) Uani 1 1 d . . .
Si2 Si 0.85823(13) 0.90586(12) 0.56868(11) 0.0427(4) Uani 1 1 d . . .
Si3 Si 0.54685(13) 0.67728(12) 0.67393(14) 0.0546(5) Uani 1 1 d . . .
N1 N 0.8307(3) 0.7427(3) 0.7996(3) 0.0315(9) Uani 1 1 d . . .
N2 N 0.8697(3) 0.6609(3) 0.6809(3) 0.0317(9) Uani 1 1 d . . .
N3 N 0.9866(3) 0.8605(3) 0.7501(3) 0.0309(9) Uani 1 1 d . . .
N4 N 0.8974(3) 0.8691(3) 0.6420(3) 0.0347(10) Uani 1 1 d . . .
N5 N 0.7892(3) 0.9070(3) 0.7773(3) 0.0305(9) Uani 1 1 d . . .
N6 N 0.6628(3) 0.7687(3) 0.7071(3) 0.0363(10) Uani 1 1 d . . .
C1 C 0.8562(4) 0.6689(3) 0.7564(3) 0.0320(11) Uani 1 1 d . . .
C2 C 0.8706(4) 0.6024(3) 0.7871(3) 0.0325(11) Uani 1 1 d . . .
C3 C 0.8103(4) 0.5081(4) 0.7401(4) 0.0384(12) Uani 1 1 d . . .
H3 H 0.7582 0.486 0.6885 0.046 Uiso 1 1 calc R . .
C4 C 0.8261(5) 0.4463(4) 0.7683(4) 0.0433(13) Uani 1 1 d . . .
H4 H 0.7831 0.3824 0.7364 0.052 Uiso 1 1 calc R . .
C5 C 0.9030(5) 0.4757(4) 0.8417(4) 0.0459(14) Uani 1 1 d . . .
C6 C 0.9631(5) 0.5704(4) 0.8886(4) 0.0486(15) Uani 1 1 d . . .
H6 H 1.0164 0.5921 0.9393 0.058 Uiso 1 1 calc R . .
C7 C 0.9463(5) 0.6334(4) 0.8621(4) 0.0427(13) Uani 1 1 d . . .
H7 H 0.9868 0.6978 0.8956 0.051 Uiso 1 1 calc R . .
C8 C 0.9219(7) 0.4086(5) 0.8719(5) 0.064(2) Uani 1 1 d . . .
H8A H 0.9793 0.4426 0.9247 0.097 Uiso 0.5 1 calc PR . .
H8B H 0.9379 0.3603 0.8267 0.097 Uiso 0.5 1 calc PR . .
H8C H 0.8608 0.3793 0.8839 0.097 Uiso 0.5 1 calc PR . .
H8D H 0.8727 0.3456 0.8322 0.097 Uiso 0.5 1 calc PR . .
H8E H 0.9141 0.4278 0.9302 0.097 Uiso 0.5 1 calc PR . .
H8F H 0.9912 0.4088 0.873 0.097 Uiso 0.5 1 calc PR . .
C9 C 0.7927(4) 0.7584(4) 0.8718(3) 0.0333(11) Uani 1 1 d . . .
C10 C 0.7336(5) 0.6874(4) 0.8842(4) 0.0448(14) Uani 1 1 d . . .
H10 H 0.7198 0.624 0.8441 0.054 Uiso 1 1 calc R . .
C11 C 0.6950(5) 0.7084(5) 0.9541(4) 0.0503(15) Uani 1 1 d . . .
H11 H 0.6539 0.6589 0.9607 0.06 Uiso 1 1 calc R . .
C12 C 0.7143(5) 0.7991(4) 1.0146(3) 0.0429(14) Uani 1 1 d . . .
H12 H 0.6899 0.8126 1.0639 0.052 Uiso 1 1 calc R . .
C13 C 0.7707(4) 0.8707(4) 1.0015(4) 0.0396(13) Uani 1 1 d . . .
H13 H 0.7819 0.9338 1.0408 0.048 Uiso 1 1 calc R . .
C14 C 0.8107(4) 0.8507(4) 0.9316(3) 0.0351(12) Uani 1 1 d . . .
H14 H 0.8507 0.9003 0.9245 0.042 Uiso 1 1 calc R . .
C15 C 0.9736(5) 0.6516(4) 0.5497(4) 0.0463(14) Uani 1 1 d . . .
H15A H 0.9191 0.6625 0.5196 0.069 Uiso 1 1 calc R . .
H15B H 1.0021 0.6133 0.5075 0.069 Uiso 1 1 calc R . .
H15C H 1.0273 0.7115 0.5912 0.069 Uiso 1 1 calc R . .
C16 C 0.8187(5) 0.4767(4) 0.5260(4) 0.0533(16) Uani 1 1 d . . .
H16A H 0.7655 0.4895 0.4965 0.08 Uiso 1 1 calc R . .
H16B H 0.7892 0.4419 0.5544 0.08 Uiso 1 1 calc R . .
H16C H 0.8479 0.4396 0.4835 0.08 Uiso 1 1 calc R . .
C17 C 1.0235(5) 0.5679(5) 0.6657(4) 0.0501(15) Uani 1 1 d . . .
H17A H 1.0762 0.6277 0.7087 0.075 Uiso 1 1 calc R . .
H17B H 1.0536 0.5312 0.6238 0.075 Uiso 1 1 calc R . .
H17C H 0.995 0.5333 0.6947 0.075 Uiso 1 1 calc R . .
C18 C 0.9896(4) 0.8924(3) 0.6934(3) 0.0319(11) Uani 1 1 d . . .
C19 C 1.0846(4) 0.9493(4) 0.6867(3) 0.0361(12) Uani 1 1 d . . .
C20 C 1.1180(5) 0.9154(4) 0.6137(4) 0.0424(13) Uani 1 1 d . . .
H20 H 1.0804 0.8543 0.5673 0.051 Uiso 1 1 calc R . .
C21 C 1.2052(5) 0.9695(5) 0.6081(4) 0.0483(15) Uani 1 1 d . . .
H21 H 1.2277 0.9444 0.5583 0.058 Uiso 1 1 calc R . .
C22 C 1.2604(4) 1.0595(5) 0.6733(4) 0.0479(15) Uani 1 1 d . . .
C23 C 1.2249(5) 1.0943(4) 0.7453(4) 0.0479(15) Uani 1 1 d . . .
H23 H 1.26 1.1568 0.79 0.058 Uiso 1 1 calc R . .
C24 C 1.1397(4) 1.0399(4) 0.7529(4) 0.0400(13) Uani 1 1 d . . .
H24 H 1.1186 1.0642 0.8036 0.048 Uiso 1 1 calc R . .
C25 C 1.3568(5) 1.1209(6) 0.6688(5) 0.072(2) Uani 1 1 d . . .
H25A H 1.3842 1.1815 0.7215 0.107 Uiso 0.5 1 calc PR . .
H25B H 1.3407 1.1301 0.6183 0.107 Uiso 0.5 1 calc PR . .
H25C H 1.4075 1.0906 0.6637 0.107 Uiso 0.5 1 calc PR . .
H25D H 1.3707 1.0866 0.6142 0.107 Uiso 0.5 1 calc PR . .
H25E H 1.4142 1.138 0.7173 0.107 Uiso 0.5 1 calc PR . .
H25F H 1.3475 1.1776 0.672 0.107 Uiso 0.5 1 calc PR . .
C26 C 1.0723(4) 0.8573(3) 0.7997(3) 0.0343(11) Uani 1 1 d . . .
C27 C 1.0744(4) 0.8706(4) 0.8826(3) 0.0375(12) Uani 1 1 d . . .
H27 H 1.0217 0.8859 0.9061 0.045 Uiso 1 1 calc R . .
C28 C 1.1522(5) 0.8618(4) 0.9314(4) 0.0459(14) Uani 1 1 d . . .
H28 H 1.153 0.8724 0.9884 0.055 Uiso 1 1 calc R . .
C29 C 1.2285(5) 0.8377(4) 0.8978(4) 0.0508(15) Uani 1 1 d . . .
H29 H 1.2809 0.8299 0.9305 0.061 Uiso 1 1 calc R . .
C30 C 1.2271(5) 0.8251(5) 0.8153(5) 0.0536(16) Uani 1 1 d . . .
H30 H 1.28 0.8095 0.792 0.064 Uiso 1 1 calc R . .
C31 C 1.1505(4) 0.8346(4) 0.7666(4) 0.0431(13) Uani 1 1 d . . .
H31 H 1.151 0.8257 0.7103 0.052 Uiso 1 1 calc R . .
C32 C 0.8628(6) 0.8286(5) 0.4590(4) 0.0581(17) Uani 1 1 d . . .
H32A H 0.8209 0.7638 0.4404 0.087 Uiso 1 1 calc R . .
H32B H 0.9334 0.8332 0.4605 0.087 Uiso 1 1 calc R . .
H32C H 0.8365 0.8479 0.4181 0.087 Uiso 1 1 calc R . .
C33 C 0.9370(6) 1.0299(5) 0.6058(5) 0.0606(18) Uani 1 1 d . . .
H33A H 0.9339 1.0696 0.6637 0.091 Uiso 1 1 calc R . .
H33B H 0.9106 1.0499 0.5655 0.091 Uiso 1 1 calc R . .
H33C H 1.0078 1.0354 0.6076 0.091 Uiso 1 1 calc R . .
C34 C 0.7230(5) 0.8958(5) 0.5648(4) 0.0544(16) Uani 1 1 d . . .
H34A H 0.72 0.9365 0.6225 0.082 Uiso 1 1 calc R . .
H34B H 0.6817 0.831 0.5463 0.082 Uiso 1 1 calc R . .
H34C H 0.6967 0.9148 0.5237 0.082 Uiso 1 1 calc R . .
C35 C 0.6899(4) 0.8605(4) 0.7563(3) 0.0311(11) Uani 1 1 d . . .
C36 C 0.6150(4) 0.9058(4) 0.7860(4) 0.0360(12) Uani 1 1 d . . .
C37 C 0.5363(4) 0.9014(4) 0.7265(4) 0.0462(14) Uani 1 1 d . . .
H37 H 0.5283 0.8672 0.6664 0.055 Uiso 1 1 calc R . .
C38 C 0.4691(5) 0.9464(5) 0.7540(5) 0.0544(16) Uani 1 1 d . . .
H38 H 0.4168 0.9444 0.7127 0.065 Uiso 1 1 calc R . .
C39 C 0.4778(4) 0.9948(4) 0.8421(5) 0.0490(15) Uani 1 1 d . . .
C40 C 0.5562(5) 0.9973(4) 0.9009(4) 0.0449(14) Uani 1 1 d . . .
H40 H 0.5628 1.0294 0.961 0.054 Uiso 1 1 calc R . .
C41 C 0.6245(4) 0.9540(4) 0.8737(4) 0.0397(13) Uani 1 1 d . . .
H41 H 0.6778 0.9572 0.915 0.048 Uiso 1 1 calc R . .
C42 C 0.4080(6) 1.0468(5) 0.8739(6) 0.071(2) Uani 1 1 d . . .
H42A H 0.4258 1.0759 0.9372 0.106 Uiso 0.5 1 calc PR . .
H42B H 0.3373 1.0031 0.849 0.106 Uiso 0.5 1 calc PR . .
H42C H 0.4153 1.0952 0.8563 0.106 Uiso 0.5 1 calc PR . .
H42D H 0.3598 1.0403 0.8245 0.106 Uiso 0.5 1 calc PR . .
H42E H 0.4483 1.113 0.9126 0.106 Uiso 0.5 1 calc PR . .
H42F H 0.3703 1.0209 0.9054 0.106 Uiso 0.5 1 calc PR . .
C43 C 0.8363(4) 1.0053(3) 0.8169(3) 0.0305(11) Uani 1 1 d . . .
C44 C 0.9361(4) 1.0467(4) 0.8712(3) 0.0346(11) Uani 1 1 d . . .
H44 H 0.9694 1.009 0.8822 0.042 Uiso 1 1 calc R . .
C45 C 0.9872(5) 1.1428(4) 0.9093(4) 0.0411(13) Uani 1 1 d . . .
H45 H 1.0553 1.1697 0.9453 0.049 Uiso 1 1 calc R . .
C46 C 0.9406(5) 1.1990(4) 0.8957(4) 0.0437(14) Uani 1 1 d . . .
H46 H 0.9759 1.2644 0.9222 0.052 Uiso 1 1 calc R . .
C47 C 0.8410(5) 1.1592(4) 0.8427(4) 0.0437(14) Uani 1 1 d . . .
H47 H 0.8078 1.1978 0.8335 0.052 Uiso 1 1 calc R . .
C48 C 0.7897(4) 1.0629(4) 0.8030(4) 0.0390(12) Uani 1 1 d . . .
H48 H 0.7221 1.0363 0.7659 0.047 Uiso 1 1 calc R . .
C49 C 0.4632(6) 0.6591(6) 0.5731(6) 0.093(3) Uani 1 1 d . . .
H49A H 0.4463 0.715 0.5849 0.139 Uiso 1 1 calc R . .
H49B H 0.4005 0.6054 0.553 0.139 Uiso 1 1 calc R . .
H49C H 0.4988 0.6473 0.5285 0.139 Uiso 1 1 calc R . .
C50 C 0.4823(6) 0.7001(6) 0.7617(7) 0.086(3) Uani 1 1 d . . .
H50A H 0.5279 0.7092 0.8138 0.129 Uiso 1 1 calc R . .
H50B H 0.4195 0.6467 0.7425 0.129 Uiso 1 1 calc R . .
H50C H 0.4658 0.7564 0.7747 0.129 Uiso 1 1 calc R . .
C51 C 0.5777(6) 0.5701(4) 0.6502(5) 0.0639(19) Uani 1 1 d . . .
H51A H 0.6213 0.5786 0.703 0.096 Uiso 1 1 calc R . .
H51B H 0.6136 0.5587 0.6057 0.096 Uiso 1 1 calc R . .
H51C H 0.5146 0.5165 0.6294 0.096 Uiso 1 1 calc R . .
C52 C 1.4989(17) 1.3912(17) 0.8383(16) 0.195(8) Uiso 1 1 d . . .
C53 C 1.5671(12) 1.3504(12) 0.7953(11) 0.147(5) Uiso 1 1 d . . .
H53 H 1.5833 1.3612 0.7497 0.177 Uiso 1 1 calc R . .
C54 C 1.6036(13) 1.3030(12) 0.8163(11) 0.151(5) Uiso 1 1 d . . .
H54 H 1.6487 1.2808 0.7856 0.181 Uiso 1 1 calc R . .
C55 C 1.5885(13) 1.2767(12) 0.8790(11) 0.159(6) Uiso 1 1 d . . .
H55 H 1.6171 1.2376 0.8924 0.191 Uiso 1 1 calc R . .
C56 C 1.5194(12) 1.3209(12) 0.9211(11) 0.151(5) Uiso 1 1 d . . .
H56 H 1.5041 1.3122 0.968 0.181 Uiso 1 1 calc R . .
C57 C 1.4802(13) 1.3685(12) 0.8993(12) 0.159(6) Uiso 1 1 d . . .
H57 H 1.4336 1.3903 0.9282 0.19 Uiso 1 1 calc R . .
C58 C 1.462(2) 1.445(2) 0.811(2) 0.296(14) Uiso 1 1 d . . .
H58A H 1.49 1.4487 0.7648 0.445 Uiso 0.5 1 calc PR . .
H58B H 1.4809 1.5078 0.8594 0.445 Uiso 0.5 1 calc PR . .
H58C H 1.3871 1.4164 0.7885 0.445 Uiso 0.5 1 calc PR . .
H58D H 1.4154 1.4665 0.8436 0.445 Uiso 0.5 1 calc PR . .
H58E H 1.4244 1.4074 0.7491 0.445 Uiso 0.5 1 calc PR . .
H58F H 1.5182 1.4988 0.82 0.445 Uiso 0.5 1 calc PR . .
C59 C 1.2106(9) 0.4963(9) 0.8627(9) 0.113(4) Uiso 1 1 d . . .
C60 C 1.2206(8) 0.4951(9) 0.9366(8) 0.105(3) Uiso 1 1 d . . .
H60 H 1.2423 0.5526 0.9886 0.126 Uiso 1 1 calc R . .
C61 C 1.2005(8) 0.4130(8) 0.9414(8) 0.100(3) Uiso 1 1 d . . .
H61 H 1.2087 0.4146 0.996 0.12 Uiso 1 1 calc R . .
C62 C 1.1692(9) 0.3305(9) 0.8678(8) 0.106(3) Uiso 1 1 d . . .
H62 H 1.1555 0.2738 0.8705 0.127 Uiso 1 1 calc R . .
C63 C 1.1574(10) 0.3287(10) 0.7909(9) 0.123(4) Uiso 1 1 d . . .
H63 H 1.1343 0.2709 0.739 0.148 Uiso 1 1 calc R . .
C64 C 1.1796(10) 0.4132(10) 0.7879(10) 0.130(4) Uiso 1 1 d . . .
H64 H 1.1731 0.4126 0.7338 0.156 Uiso 1 1 calc R . .
C65 C 1.231(2) 0.584(2) 0.8471(19) 0.267(12) Uiso 1 1 d . . .
H65A H 1.2175 0.5627 0.785 0.401 Uiso 0.5 1 calc PR . .
H65B H 1.3025 0.6251 0.8767 0.401 Uiso 0.5 1 calc PR . .
H65C H 1.1865 0.6173 0.87 0.401 Uiso 0.5 1 calc PR . .
H65D H 1.2535 0.6407 0.9028 0.401 Uiso 0.5 1 calc PR . .
H65E H 1.1685 0.5783 0.8111 0.401 Uiso 0.5 1 calc PR . .
H65F H 1.2845 0.5861 0.8178 0.401 Uiso 0.5 1 calc PR . .
C66 C 0.7941(10) 1.2253(9) 0.5961(8) 0.056(3) Uiso 0.5 1 d PD . .
C67 C 0.7579(7) 1.1674(7) 0.6295(6) 0.085(2) Uiso 1 1 d D . .
C68 C 0.6559(10) 1.1233(12) 0.6115(11) 0.075(4) Uiso 0.5 1 d PD . .
C69 C 0.5793(17) 1.1273(17) 0.5578(15) 0.222(9) Uiso 1 1 d D . .
C70 C 0.6217(12) 1.1840(13) 0.5265(13) 0.085(5) Uiso 0.5 1 d PD . .
C71 C 0.7191(8) 1.2333(9) 0.5368(8) 0.109(3) Uiso 1 1 d D . .
C72 C 0.8877(13) 1.2611(12) 0.6165(11) 0.155(5) Uiso 1 1 d D . .
C73 C 0.685(2) 1.176(3) 0.575(3) 0.219(18) Uiso 0.5 1 d PD . .
C74 C 0.8222(11) 1.2667(15) 0.5555(13) 0.097(6) Uiso 0.5 1 d PD . .
C75 C 0.8613(16) 1.208(4) 0.657(4) 0.32(3) Uiso 0.5 1 d PD . .
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 0 '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'
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'
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
N4 Zr N2 117.64(16) . . ?
N4 Zr N6 122.13(17) . . ?
N2 Zr N6 118.67(16) . . ?
N4 Zr N1 141.57(16) . . ?
N2 Zr N1 59.20(15) . . ?
N6 Zr N1 81.23(16) . . ?
N4 Zr N5 82.19(16) . . ?
N2 Zr N5 144.66(15) . . ?
N6 Zr N5 58.89(15) . . ?
N1 Zr N5 86.79(15) . . ?
N4 Zr N3 58.99(15) . . ?
N2 Zr N3 81.09(15) . . ?
N6 Zr N3 142.53(16) . . ?
N1 Zr N3 83.72(15) . . ?
N5 Zr N3 86.24(15) . . ?
N4 Zr Cl 86.08(12) . . ?
N2 Zr Cl 85.89(12) . . ?
N6 Zr Cl 85.55(12) . . ?
N1 Zr Cl 128.82(11) . . ?
N5 Zr Cl 126.50(11) . . ?
N3 Zr Cl 129.70(11) . . ?
N4 Zr C35 101.57(16) . . ?
N2 Zr C35 139.94(16) . . ?
N6 Zr C35 29.46(16) . . ?
N1 Zr C35 85.35(15) . . ?
N5 Zr C35 29.59(15) . . ?
N3 Zr C35 115.37(15) . . ?
Cl Zr C35 105.66(12) . . ?
N4 Zr C1 137.82(16) . . ?
N2 Zr C1 29.68(15) . . ?
N6 Zr C1 99.13(16) . . ?
N1 Zr C1 29.68(15) . . ?
N5 Zr C1 116.33(15) . . ?
N3 Zr C1 83.51(15) . . ?
Cl Zr C1 107.10(12) . . ?
C35 Zr C1 112.34(15) . . ?
N4 Zr C18 29.65(16) . . ?
N2 Zr C18 98.34(16) . . ?
N6 Zr C18 141.78(15) . . ?
N1 Zr C18 113.13(16) . . ?
N5 Zr C18 85.73(15) . . ?
N3 Zr C18 29.52(15) . . ?
Cl Zr C18 107.62(12) . . ?
C35 Zr C18 113.51(15) . . ?
C1 Zr C18 110.20(16) . . ?
N2 Si1 C17 111.7(3) . . ?
N2 Si1 C16 110.7(3) . . ?
C17 Si1 C16 110.8(3) . . ?
N2 Si1 C15 106.5(2) . . ?
C17 Si1 C15 109.8(3) . . ?
C16 Si1 C15 107.1(3) . . ?
N4 Si2 C32 110.8(3) . . ?
N4 Si2 C33 111.2(3) . . ?
C32 Si2 C33 110.6(3) . . ?
N4 Si2 C34 106.0(3) . . ?
C32 Si2 C34 109.0(3) . . ?
C33 Si2 C34 109.2(3) . . ?
N6 Si3 C49 110.0(4) . . ?
N6 Si3 C51 106.7(3) . . ?
C49 Si3 C51 108.7(4) . . ?
N6 Si3 C50 111.2(3) . . ?
C49 Si3 C50 111.2(5) . . ?
C51 Si3 C50 108.9(4) . . ?
C1 N1 C9 124.9(4) . . ?
C1 N1 Zr 92.5(3) . . ?
C9 N1 Zr 138.2(3) . . ?
C1 N2 Si1 130.9(4) . . ?
C1 N2 Zr 95.2(3) . . ?
Si1 N2 Zr 133.9(2) . . ?
C18 N3 C26 125.1(4) . . ?
C18 N3 Zr 91.8(3) . . ?
C26 N3 Zr 138.0(3) . . ?
C18 N4 Si2 131.2(4) . . ?
C18 N4 Zr 95.3(3) . . ?
Si2 N4 Zr 133.5(2) . . ?
C35 N5 C43 125.5(4) . . ?
C35 N5 Zr 91.7(3) . . ?
C43 N5 Zr 139.3(3) . . ?
C35 N6 Si3 131.1(4) . . ?
C35 N6 Zr 95.1(3) . . ?
Si3 N6 Zr 133.7(2) . . ?
N1 C1 N2 112.6(4) . . ?
N1 C1 C2 125.2(5) . . ?
N2 C1 C2 122.1(4) . . ?
N1 C1 Zr 57.9(3) . . ?
N2 C1 Zr 55.2(3) . . ?
C2 C1 Zr 174.2(4) . . ?
C7 C2 C3 119.1(5) . . ?
C7 C2 C1 120.2(5) . . ?
C3 C2 C1 120.7(5) . . ?
C4 C3 C2 120.2(5) . . ?
C5 C4 C3 121.4(5) . . ?
C4 C5 C6 118.1(5) . . ?
C4 C5 C8 121.7(6) . . ?
C6 C5 C8 120.2(6) . . ?
C7 C6 C5 121.0(6) . . ?
C2 C7 C6 120.2(5) . . ?
C10 C9 C14 118.2(5) . . ?
C10 C9 N1 124.0(5) . . ?
C14 C9 N1 117.8(5) . . ?
C11 C10 C9 120.5(5) . . ?
C12 C11 C10 121.8(6) . . ?
C11 C12 C13 118.2(5) . . ?
C14 C13 C12 120.6(5) . . ?
C13 C14 C9 120.6(5) . . ?
N3 C18 N4 113.2(5) . . ?
N3 C18 C19 124.6(5) . . ?
N4 C18 C19 122.2(5) . . ?
N3 C18 Zr 58.7(3) . . ?
N4 C18 Zr 55.0(3) . . ?
C19 C18 Zr 173.4(4) . . ?
C20 C19 C24 118.5(5) . . ?
C20 C19 C18 121.4(5) . . ?
C24 C19 C18 120.1(5) . . ?
C21 C20 C19 120.6(5) . . ?
C20 C21 C22 121.3(6) . . ?
C21 C22 C23 117.9(5) . . ?
C21 C22 C25 122.5(6) . . ?
C23 C22 C25 119.7(6) . . ?
C24 C23 C22 121.3(6) . . ?
C23 C24 C19 120.4(5) . . ?
C27 C26 C31 118.3(5) . . ?
C27 C26 N3 118.5(5) . . ?
C31 C26 N3 123.0(5) . . ?
C28 C27 C26 121.1(5) . . ?
C29 C28 C27 120.4(6) . . ?
C28 C29 C30 118.8(6) . . ?
C31 C30 C29 121.2(6) . . ?
C30 C31 C26 120.2(6) . . ?
N6 C35 N5 113.6(4) . . ?
N6 C35 C36 122.5(5) . . ?
N5 C35 C36 123.8(5) . . ?
N6 C35 Zr 55.4(3) . . ?
N5 C35 Zr 58.7(2) . . ?
C36 C35 Zr 174.3(4) . . ?
C37 C36 C41 119.2(5) . . ?
C37 C36 C35 120.6(5) . . ?
C41 C36 C35 120.2(5) . . ?
C38 C37 C36 120.7(6) . . ?
C37 C38 C39 120.4(6) . . ?
C40 C39 C38 118.2(5) . . ?
C40 C39 C42 120.2(6) . . ?
C38 C39 C42 121.6(6) . . ?
C41 C40 C39 121.5(6) . . ?
C40 C41 C36 119.9(5) . . ?
C48 C43 C44 118.0(5) . . ?
C48 C43 N5 123.6(5) . . ?
C44 C43 N5 118.4(4) . . ?
C45 C44 C43 120.6(5) . . ?
C46 C45 C44 121.0(5) . . ?
C45 C46 C47 119.3(5) . . ?
C46 C47 C48 120.3(5) . . ?
C43 C48 C47 120.8(5) . . ?
C57 C52 C58 129(3) . . ?
C57 C52 C53 113(2) . . ?
C58 C52 C53 118(3) . . ?
C54 C53 C52 122(2) . . ?
C53 C54 C55 129(2) . . ?
C54 C55 C56 107.2(17) . . ?
C57 C56 C55 124.5(19) . . ?
C56 C57 C52 125(2) . . ?
C60 C59 C64 118.4(14) . . ?
C60 C59 C65 128.1(16) . . ?
C64 C59 C65 113.5(16) . . ?
C59 C60 C61 122.4(12) . . ?
C62 C61 C60 119.5(12) . . ?
C63 C62 C61 120.0(13) . . ?
C62 C63 C64 119.3(14) . . ?
C59 C64 C63 120.4(14) . . ?
C72 C66 C74 67.7(10) . . ?
C72 C66 C67 115.4(12) . . ?
C74 C66 C67 171.5(16) . . ?
C72 C66 C73 174.4(14) . . ?
C74 C66 C73 117.4(11) . . ?
C67 C66 C73 59.3(8) . . ?
C72 C66 C71 127.2(12) . . ?
C74 C66 C71 59.7(7) . . ?
C67 C66 C71 117.3(11) . . ?
C73 C66 C71 58.1(7) . . ?
C72 C66 C75 59.1(8) . . ?
C74 C66 C75 126.5(13) . . ?
C67 C66 C75 56.3(8) . . ?
C73 C66 C75 115.6(11) . . ?
C71 C66 C75 173.5(13) . . ?
C75 C67 C68 172.1(17) . . ?
C75 C67 C66 66.6(14) . . ?
C68 C67 C66 121.1(11) . . ?
C75 C67 C73 130.1(18) . . ?
C68 C67 C73 57.6(12) . . ?
C66 C67 C73 63.5(13) . . ?
C73 C68 C67 62.7(10) . . ?
C73 C68 C69 63.5(14) . . ?
C67 C68 C69 126.2(16) . . ?
C70 C69 C68 108.7(19) . . ?
C70 C69 C73 51.9(13) . . ?
C68 C69 C73 56.8(12) . . ?
C73 C70 C69 67.0(16) . . ?
C73 C70 C71 66.6(11) . . ?
C69 C70 C71 133.7(18) . . ?
C70 C71 C74 164.0(15) . . ?
C70 C71 C73 52.0(12) . . ?
C74 C71 C73 112.6(15) . . ?
C70 C71 C66 113.0(12) . . ?
C74 C71 C66 52.0(10) . . ?
C73 C71 C66 61.0(13) . . ?
C66 C72 C75 70.2(16) . . ?
C66 C72 C74 56.3(12) . . ?
C75 C72 C74 126(2) . . ?
C70 C73 C68 121(2) . . ?
C70 C73 C67 179(4) . . ?
C68 C73 C67 59.7(8) . . ?
C70 C73 C71 61.3(9) . . ?
C68 C73 C71 178(2) . . ?
C67 C73 C71 118.2(19) . . ?
C70 C73 C69 61.0(12) . . ?
C68 C73 C69 59.7(11) . . ?
C67 C73 C69 119.4(15) . . ?
C71 C73 C69 122.4(14) . . ?
C70 C73 C66 122.3(15) . . ?
C68 C73 C66 117.0(13) . . ?
C67 C73 C66 57.2(10) . . ?
C71 C73 C66 61.0(11) . . ?
C69 C73 C66 176.6(15) . . ?
C66 C74 C71 68.4(10) . . ?
C66 C74 C72 56.0(12) . . ?
C71 C74 C72 124.2(17) . . ?
C67 C75 C72 108(2) . . ?
C67 C75 C66 57.1(10) . . ?
C72 C75 C66 50.7(13) . . ?
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
Zr N4 2.219(4) . ?
Zr N2 2.221(4) . ?
Zr N6 2.227(4) . ?
Zr N1 2.284(4) . ?
Zr N5 2.303(4) . ?
Zr N3 2.305(4) . ?
Zr Cl 2.4641(15) . ?
Zr C35 2.694(5) . ?
Zr C1 2.695(5) . ?
Zr C18 2.697(5) . ?
Si1 N2 1.750(4) . ?
Si1 C17 1.858(6) . ?
Si1 C16 1.865(6) . ?
Si1 C15 1.875(6) . ?
Si2 N4 1.746(5) . ?
Si2 C32 1.859(7) . ?
Si2 C33 1.867(7) . ?
Si2 C34 1.871(7) . ?
Si3 N6 1.754(5) . ?
Si3 C49 1.860(9) . ?
Si3 C51 1.865(7) . ?
Si3 C50 1.875(9) . ?
N1 C1 1.336(6) . ?
N1 C9 1.413(6) . ?
N2 C1 1.340(7) . ?
N3 C18 1.329(7) . ?
N3 C26 1.425(7) . ?
N4 C18 1.340(7) . ?
N5 C35 1.331(7) . ?
N5 C43 1.416(6) . ?
N6 C35 1.330(7) . ?
C1 C2 1.486(7) . ?
C2 C7 1.385(8) . ?
C2 C3 1.391(8) . ?
C3 C4 1.388(8) . ?
C4 C5 1.383(9) . ?
C5 C6 1.395(9) . ?
C5 C8 1.510(8) . ?
C6 C7 1.391(8) . ?
C9 C10 1.395(8) . ?
C9 C14 1.395(7) . ?
C10 C11 1.379(8) . ?
C11 C12 1.374(8) . ?
C12 C13 1.396(8) . ?
C13 C14 1.390(7) . ?
C18 C19 1.492(7) . ?
C19 C20 1.390(8) . ?
C19 C24 1.392(8) . ?
C20 C21 1.380(8) . ?
C21 C22 1.382(9) . ?
C22 C23 1.395(9) . ?
C22 C25 1.523(9) . ?
C23 C24 1.378(8) . ?
C26 C27 1.391(8) . ?
C26 C31 1.395(8) . ?
C27 C28 1.384(8) . ?
C28 C29 1.382(9) . ?
C29 C30 1.388(10) . ?
C30 C31 1.380(8) . ?
C35 C36 1.496(7) . ?
C36 C37 1.388(8) . ?
C36 C41 1.390(8) . ?
C37 C38 1.388(9) . ?
C38 C39 1.397(10) . ?
C39 C40 1.393(9) . ?
C39 C42 1.508(8) . ?
C40 C41 1.384(8) . ?
C43 C48 1.393(7) . ?
C43 C44 1.398(7) . ?
C44 C45 1.394(8) . ?
C45 C46 1.368(8) . ?
C46 C47 1.389(9) . ?
C47 C48 1.396(8) . ?
C52 C57 1.33(2) . ?
C52 C58 1.38(3) . ?
C52 C53 1.45(2) . ?
C53 C54 1.209(19) . ?
C54 C55 1.39(2) . ?
C55 C56 1.49(2) . ?
C56 C57 1.24(2) . ?
C59 C60 1.312(15) . ?
C59 C64 1.369(17) . ?
C59 C65 1.57(3) . ?
C60 C61 1.384(15) . ?
C61 C62 1.354(15) . ?
C62 C63 1.341(16) . ?
C63 C64 1.405(17) . ?
C66 C72 1.235(19) . ?
C66 C74 1.24(2) . ?
C66 C67 1.374(11) . ?
C66 C73 1.46(3) . ?
C66 C71 1.462(12) . ?
C66 C75 1.50(3) . ?
C67 C75 1.361(16) . ?
C67 C68 1.365(12) . ?
C67 C73 1.404(16) . ?
C68 C73 1.33(2) . ?
C68 C69 1.376(14) . ?
C69 C70 1.355(14) . ?
C69 C73 1.43(3) . ?
C70 C73 1.22(2) . ?
C70 C71 1.356(13) . ?
C71 C74 1.358(13) . ?
C71 C73 1.419(16) . ?
C72 C75 1.370(16) . ?
C72 C74 1.378(14) . ?
