#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:57:45 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1559271
loop_
_publ_author_name
'Li, Wei'
'Bai, Shengdi'
'Su, Feng'
'Duan, Xine'
'Liu, Diansheng'
_publ_section_title
;
 [N-(2-Anilinoethyl)-N'-(trimethylsilyl)benzenecarboximidamidato-κ³N,N',N''](benzonitrile-κN)trichloridozirconium(IV)
;
_journal_coeditor_code           ZQ4018
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170380
_journal_paper_doi               10.1107/S2414314617003807
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Zr (C18 H24 N3 Si) Cl3 (C7 H5 N)]'
_chemical_formula_sum            'C25 H29 Cl3 N4 Si Zr'
_chemical_formula_weight         611.18
_chemical_name_systematic
'[N-(2-Anilinoethyl)-N'-(trimethylsilyl)benzenecarboximidamidato-κ³N,N',N''](benzonitrile-κN)trichloridozirconium(IV)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.830(2)
_cell_length_b                   14.292(9)
_cell_length_c                   11.057(6)
_cell_measurement_reflns_used    2629
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      28.543
_cell_measurement_theta_min      2.229
_cell_volume                     5662(5)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29608
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.534
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.795
_refine_ls_abs_structure_details
;
Flack x determined using 1602 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0852P)²+0.8394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                5601
_reflns_number_total             9600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zq4018sup1.cif
_cod_data_source_block           I
_cod_database_code               1559271
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.88588(3) 0.41831(7) 0.15136(10) 0.0389(3) Uani d 1 . .
Zr Zr2 0.85844(3) 0.91156(7) 0.25654(10) 0.0372(3) Uani d 1 . .
Cl Cl1 0.83935(9) 0.3568(2) 0.0148(3) 0.0586(9) Uani d 1 . .
Cl Cl2 0.88440(9) 0.5773(2) 0.0649(3) 0.0547(9) Uani d 1 . .
Cl Cl3 0.92042(9) 0.4735(2) 0.3257(3) 0.0626(10) Uani d 1 . .
Cl Cl4 0.81962(9) 0.8434(2) 0.0999(3) 0.0575(9) Uani d 1 . .
Cl Cl5 0.83063(9) 1.0686(2) 0.2387(3) 0.0549(9) Uani d 1 . .
Cl Cl6 0.90977(9) 0.9766(2) 0.3736(3) 0.0544(9) Uani d 1 . .
N N1 0.9333(3) 0.4009(6) 0.0270(10) 0.049(3) Uani d 1 . .
N N2 0.9162(2) 0.2879(6) 0.1474(9) 0.046(3) Uani d 1 . .
N N3 0.8622(3) 0.2975(7) 0.2951(9) 0.051(3) Uani d 1 . .
H H3A 0.8547 0.2684 0.2293 0.061 Uiso d 1 . .
N N4 0.8335(3) 0.4850(6) 0.2414(11) 0.052(3) Uani d 1 . .
N N5 0.8207(3) 0.8984(6) 0.4144(9) 0.047(3) Uani d 1 . .
N N6 0.8566(2) 0.7835(6) 0.3559(8) 0.036(2) Uani d 1 . .
N N7 0.9046(3) 0.7949(6) 0.1871(8) 0.043(3) Uani d 1 . .
H H7A 0.8860 0.7641 0.1535 0.051 Uiso d 1 . .
N N8 0.8870(3) 0.9788(7) 0.0859(10) 0.052(3) Uani d 1 . .
Si Si1 0.95406(11) 0.4573(3) -0.0973(4) 0.0580(11) Uani d 1 . .
Si Si2 0.78585(10) 0.9616(3) 0.4884(4) 0.0515(10) Uani d 1 . .
C C1 1.01141(16) 0.3356(4) 0.1174(5) 0.052(4) Uani d 1 . .
H H1 1.0081 0.3989 0.1411 0.062 Uiso calc 1 . .
C C2 1.04686(14) 0.2961(5) 0.1181(7) 0.070(5) Uani d 1 . .
H H2 1.0678 0.3325 0.1423 0.084 Uiso calc 1 . .
C C3 1.05173(17) 0.2034(5) 0.0834(9) 0.065(4) Uani d 1 . .
H H3 1.0760 0.1764 0.0839 0.078 Uiso calc 1 . .
C C4 1.0212(2) 0.1502(4) 0.0480(8) 0.061(4) Uani d 1 . .
H H4 1.0245 0.0869 0.0243 0.074 Uiso calc 1 . .
C C5 0.98570(19) 0.1897(5) 0.0473(8) 0.056(4) Uani d 1 . .
H H5 0.9648 0.1533 0.0231 0.068 Uiso calc 1 . .
C C6 0.98082(14) 0.2824(5) 0.0820(7) 0.041(3) Uani d 1 . .
C C7 0.9437(3) 0.3241(8) 0.0806(12) 0.047(3) Uani d 1 . .
C C8 0.9185(3) 0.2158(8) 0.2356(11) 0.049(3) Uani d 1 . .
H H8A 0.9446 0.2072 0.2621 0.058 Uiso calc 1 . .
H H8B 0.9094 0.1559 0.2014 0.058 Uiso calc 1 . .
C C9 0.8948(3) 0.2443(9) 0.3392(11) 0.052(3) Uani d 1 . .
H H9A 0.8863 0.1882 0.3838 0.062 Uiso calc 1 . .
H H9B 0.9096 0.2837 0.3954 0.062 Uiso calc 1 . .
C C10 0.8357(4) 0.3151(8) 0.3911(12) 0.060(4) Uani d 1 . .
C C11 0.8451(5) 0.3583(12) 0.4938(14) 0.086(5) Uani d 1 . .
H H11 0.8698 0.3809 0.5055 0.104 Uiso calc 1 . .
C C12 0.8189(6) 0.3694(13) 0.5810(16) 0.117(7) Uani d 1 . .
H H12 0.8250 0.4002 0.6545 0.141 Uiso calc 1 . .
C C13 0.7826(5) 0.3351(13) 0.5624(18) 0.114(6) Uani d 1 . .
H H13 0.7646 0.3401 0.6251 0.136 Uiso calc 1 . .
C C14 0.7733(4) 0.2958(11) 0.4582(18) 0.097(6) Uani d 1 . .
H H14 0.7482 0.2768 0.4454 0.117 Uiso calc 1 . .
C C15 0.7990(3) 0.2821(9) 0.3685(15) 0.063(4) Uani d 1 . .
H H15 0.7926 0.2519 0.2948 0.076 Uiso calc 1 . .
C C16 0.8083(3) 0.5232(8) 0.2749(11) 0.046(3) Uani d 1 . .
C C17 0.77775(18) 0.5721(5) 0.3193(7) 0.049(3) Uani d 1 . .
C C18 0.7530(2) 0.5264(5) 0.3961(8) 0.077(5) Uani d 1 . .
H H18 0.7565 0.4621 0.4144 0.092 Uiso calc 1 . .
C C19 0.7231(2) 0.5749(8) 0.4459(10) 0.107(7) Uani d 1 . .
H H19 0.7062 0.5437 0.4983 0.129 Uiso calc 1 . .
C C20 0.7179(3) 0.6690(8) 0.4190(11) 0.099(6) Uani d 1 . .
H H20 0.6975 0.7021 0.4531 0.119 Uiso calc 1 . .
C C21 0.7427(3) 0.7147(5) 0.3423(11) 0.093(6) Uani d 1 . .
H H21 0.7391 0.7790 0.3240 0.112 Uiso calc 1 . .
C C22 0.7726(2) 0.6662(5) 0.2925(8) 0.059(4) Uani d 1 . .
H H22 0.7895 0.6975 0.2400 0.070 Uiso calc 1 . .
C C23 0.9156(5) 0.4887(12) -0.2023(14) 0.092(6) Uani d 1 . .
H H23A 0.8976 0.4372 -0.2061 0.138 Uiso calc 1 . .
H H23B 0.9259 0.5002 -0.2831 0.138 Uiso calc 1 . .
H H23C 0.9031 0.5454 -0.1731 0.138 Uiso calc 1 . .
C C24 0.9847(4) 0.3759(11) -0.1819(13) 0.079(5) Uani d 1 . .
H H24A 1.0080 0.3667 -0.1371 0.119 Uiso calc 1 . .
H H24B 0.9903 0.4022 -0.2617 0.119 Uiso calc 1 . .
H H24C 0.9720 0.3156 -0.1917 0.119 Uiso calc 1 . .
C C25 0.9795(4) 0.5593(10) -0.0452(13) 0.075(5) Uani d 1 . .
H H25A 0.9653 0.5905 0.0188 0.113 Uiso calc 1 . .
H H25B 0.9832 0.6027 -0.1129 0.113 Uiso calc 1 . .
H H25C 1.0039 0.5399 -0.0136 0.113 Uiso calc 1 . .
C C26 0.82672(16) 0.6878(4) 0.5896(6) 0.065(4) Uani d 1 . .
H H26 0.8197 0.6488 0.5238 0.078 Uiso calc 1 . .
C C27 0.8262(2) 0.6529(5) 0.7069(7) 0.079(5) Uani d 1 . .
H H27 0.8188 0.5901 0.7214 0.095 Uiso calc 1 . .
C C28 0.8365(2) 0.7100(7) 0.8031(6) 0.078(5) Uani d 1 . .
H H28 0.8361 0.6862 0.8833 0.093 Uiso calc 1 . .
C C29 0.8473(2) 0.8020(6) 0.7819(7) 0.063(4) Uani d 1 . .
H H29 0.8543 0.8410 0.8476 0.075 Uiso calc 1 . .
C C30 0.8478(2) 0.8369(5) 0.6645(8) 0.053(4) Uani d 1 . .
H H30 0.8552 0.8997 0.6501 0.064 Uiso calc 1 . .
C C31 0.83752(18) 0.7798(5) 0.5684(6) 0.043(3) Uani d 1 . .
C C32 0.8372(3) 0.8207(8) 0.4468(10) 0.039(3) Uani d 1 . .
C C33 0.8826(3) 0.7077(8) 0.3604(10) 0.044(3) Uani d 1 . .
H H33A 0.8717 0.6510 0.3230 0.052 Uiso calc 1 . .
H H33B 0.8892 0.6932 0.4453 0.052 Uiso calc 1 . .
C C34 0.9161(3) 0.7387(8) 0.2920(11) 0.052(4) Uani d 1 . .
H H34A 0.9324 0.7764 0.3453 0.062 Uiso calc 1 . .
H H34B 0.9304 0.6834 0.2643 0.062 Uiso calc 1 . .
C C35 0.9367(3) 0.8201(8) 0.1140(12) 0.050(4) Uani d 1 . .
C C36 0.9352(4) 0.7984(9) -0.0099(12) 0.060(4) Uani d 1 . .
H H36 0.9146 0.7664 -0.0443 0.073 Uiso calc 1 . .
C C37 0.9656(5) 0.8262(11) -0.0799(16) 0.092(6) Uani d 1 . .
H H37 0.9660 0.8094 -0.1630 0.110 Uiso calc 1 . .
C C38 0.9941(5) 0.8751(12) -0.0358(17) 0.095(6) Uani d 1 . .
H H38 1.0135 0.8969 -0.0874 0.115 Uiso calc 1 . .
C C39 0.9948(5) 0.8938(12) 0.088(2) 0.111(7) Uani d 1 . .
H H39 1.0156 0.9255 0.1223 0.133 Uiso calc 1 . .
C C40 0.9661(4) 0.8671(10) 0.1616(16) 0.069(4) Uani d 1 . .
H H40 0.9667 0.8814 0.2455 0.082 Uiso calc 1 . .
C C41 0.8919(3) 1.0162(8) -0.0021(13) 0.050(3) Uani d 1 . .
C C42 0.89633(19) 1.0673(5) -0.1091(6) 0.043(3) Uani d 1 . .
C C43 0.9081(2) 1.0260(5) -0.2163(7) 0.066(4) Uani d 1 . .
H H43 0.9152 0.9620 -0.2173 0.079 Uiso calc 1 . .
C C44 0.9096(3) 1.0785(8) -0.3221(6) 0.091(6) Uani d 1 . .
H H44 0.9177 1.0503 -0.3953 0.110 Uiso calc 1 . .
C C45 0.8993(3) 1.1722(7) -0.3206(7) 0.098(6) Uani d 1 . .
H H45 0.9003 1.2081 -0.3929 0.118 Uiso calc 1 . .
C C46 0.8875(3) 1.2135(5) -0.2134(9) 0.096(6) Uani d 1 . .
H H46 0.8804 1.2776 -0.2124 0.115 Uiso calc 1 . .
C C47 0.8860(3) 1.1611(5) -0.1077(7) 0.070(5) Uani d 1 . .
H H47 0.8779 1.1893 -0.0344 0.084 Uiso calc 1 . .
C C48 0.7505(4) 0.9971(11) 0.3784(14) 0.080(5) Uani d 1 . .
H H48A 0.7627 1.0167 0.3033 0.119 Uiso calc 1 . .
H H48B 0.7359 1.0493 0.4112 0.119 Uiso calc 1 . .
H H48C 0.7338 0.9442 0.3617 0.119 Uiso calc 1 . .
C C49 0.7612(3) 0.8871(10) 0.6011(13) 0.063(4) Uani d 1 . .
H H49A 0.7581 0.8238 0.5684 0.094 Uiso calc 1 . .
H H49B 0.7366 0.9139 0.6184 0.094 Uiso calc 1 . .
H H49C 0.7758 0.8843 0.6759 0.094 Uiso calc 1 . .
C C50 0.8055(4) 1.0640(9) 0.5622(14) 0.072(5) Uani d 1 . .
H H50A 0.8268 1.0452 0.6120 0.108 Uiso calc 1 . .
H H50B 0.7864 1.0931 0.6135 0.108 Uiso calc 1 . .
H H50C 0.8137 1.1089 0.5008 0.108 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Zr1 N1 . . 60.0(3) ?
N2 Zr1 N4 . . 140.2(3) ?
N1 Zr1 N4 . . 159.4(4) ?
N2 Zr1 Cl1 . . 91.2(3) ?
N1 Zr1 Cl1 . . 95.8(3) ?
N4 Zr1 Cl1 . . 82.0(3) ?
N2 Zr1 Cl3 . . 92.3(3) ?
N1 Zr1 Cl3 . . 98.0(3) ?
N4 Zr1 Cl3 . . 86.4(3) ?
Cl1 Zr1 Cl3 . . 165.62(13) ?
N2 Zr1 Cl2 . . 143.0(3) ?
N1 Zr1 Cl2 . . 83.0(3) ?
N4 Zr1 Cl2 . . 76.8(3) ?
Cl1 Zr1 Cl2 . . 94.48(12) ?
Cl3 Zr1 Cl2 . . 91.12(12) ?
N2 Zr1 N3 . . 65.6(3) ?
N1 Zr1 N3 . . 125.6(3) ?
N4 Zr1 N3 . . 74.7(3) ?
Cl1 Zr1 N3 . . 84.9(3) ?
Cl3 Zr1 N3 . . 83.8(3) ?
Cl2 Zr1 N3 . . 151.3(2) ?
N2 Zr1 C7 . . 31.0(3) ?
N1 Zr1 C7 . . 30.2(4) ?
N4 Zr1 C7 . . 170.4(4) ?
Cl1 Zr1 C7 . . 100.0(3) ?
Cl3 Zr1 C7 . . 90.1(3) ?
Cl2 Zr1 C7 . . 112.3(3) ?
N3 Zr1 C7 . . 96.0(3) ?
N6 Zr2 N5 . . 60.2(3) ?
N6 Zr2 N8 . . 140.9(3) ?
N5 Zr2 N8 . . 158.8(3) ?
N6 Zr2 Cl4 . . 90.3(2) ?
N5 Zr2 Cl4 . . 100.3(3) ?
N8 Zr2 Cl4 . . 80.8(3) ?
N6 Zr2 Cl6 . . 94.5(2) ?
N5 Zr2 Cl6 . . 94.3(3) ?
N8 Zr2 Cl6 . . 86.7(3) ?
Cl4 Zr2 Cl6 . . 165.14(12) ?
N6 Zr2 Cl5 . . 144.0(3) ?
N5 Zr2 Cl5 . . 83.9(2) ?
N8 Zr2 Cl5 . . 74.9(2) ?
Cl4 Zr2 Cl5 . . 94.40(12) ?
Cl6 Zr2 Cl5 . . 90.02(12) ?
N6 Zr2 N7 . . 66.6(3) ?
N5 Zr2 N7 . . 126.6(3) ?
N8 Zr2 N7 . . 74.6(3) ?
Cl4 Zr2 N7 . . 83.7(2) ?
Cl6 Zr2 N7 . . 85.2(2) ?
Cl5 Zr2 N7 . . 149.4(2) ?
N6 Zr2 C32 . . 30.9(3) ?
N5 Zr2 C32 . . 30.4(3) ?
N8 Zr2 C32 . . 170.3(4) ?
Cl4 Zr2 C32 . . 102.2(3) ?
Cl6 Zr2 C32 . . 88.9(3) ?
Cl5 Zr2 C32 . . 113.8(3) ?
N7 Zr2 C32 . . 96.4(3) ?
C7 N1 Si1 . . 128.5(9) ?
C7 N1 Zr1 . . 91.8(8) ?
Si1 N1 Zr1 . . 139.8(5) ?
C7 N2 C8 . . 128.2(9) ?
C7 N2 Zr1 . . 92.7(7) ?
C8 N2 Zr1 . . 129.8(7) ?
C10 N3 C9 . . 111.5(10) ?
C10 N3 Zr1 . . 124.8(7) ?
C9 N3 Zr1 . . 107.3(7) ?
C10 N3 H3A . . 119.3 ?
C9 N3 H3A . . 105.8 ?
Zr1 N3 H3A . . 84.5 ?
C16 N4 Zr1 . . 172.9(11) ?
C32 N5 Si2 . . 129.4(9) ?
C32 N5 Zr2 . . 90.7(7) ?
Si2 N5 Zr2 . . 139.7(5) ?
C32 N6 C33 . . 128.0(9) ?
C32 N6 Zr2 . . 93.6(7) ?
C33 N6 Zr2 . . 130.3(7) ?
C35 N7 C34 . . 110.7(9) ?
C35 N7 Zr2 . . 122.4(7) ?
C34 N7 Zr2 . . 108.1(7) ?
C35 N7 H7A . . 119.2 ?
C34 N7 H7A . . 105.7 ?
Zr2 N7 H7A . . 87.9 ?
C41 N8 Zr2 . . 163.2(10) ?
N1 Si1 C25 . . 109.5(6) ?
N1 Si1 C24 . . 110.9(6) ?
C25 Si1 C24 . . 111.5(7) ?
N1 Si1 C23 . . 106.6(6) ?
C25 Si1 C23 . . 112.2(7) ?
C24 Si1 C23 . . 106.0(7) ?
N5 Si2 C50 . . 110.5(6) ?
N5 Si2 C48 . . 109.1(6) ?
C50 Si2 C48 . . 110.1(7) ?
N5 Si2 C49 . . 111.0(5) ?
C50 Si2 C49 . . 110.1(7) ?
C48 Si2 C49 . . 105.9(6) ?
C2 C1 C6 . . 120.0 ?
C2 C1 H1 . . 120.0 ?
C6 C1 H1 . . 120.0 ?
C3 C2 C1 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C6 C5 C4 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 C7 . . 120.1(6) ?
C1 C6 C7 . . 119.9(6) ?
N1 C7 N2 . . 111.6(10) ?
N1 C7 C6 . . 127.6(10) ?
N2 C7 C6 . . 120.6(10) ?
N1 C7 Zr1 . . 58.1(6) ?
N2 C7 Zr1 . . 56.3(6) ?
C6 C7 Zr1 . . 159.8(8) ?
N2 C8 C9 . . 107.4(9) ?
N2 C8 H8A . . 110.2 ?
C9 C8 H8A . . 110.2 ?
N2 C8 H8B . . 110.2 ?
C9 C8 H8B . . 110.2 ?
H8A C8 H8B . . 108.5 ?
N3 C9 C8 . . 109.8(10) ?
N3 C9 H9A . . 109.7 ?
C8 C9 H9A . . 109.7 ?
N3 C9 H9B . . 109.7 ?
C8 C9 H9B . . 109.7 ?
H9A C9 H9B . . 108.2 ?
C11 C10 C15 . . 122.4(14) ?
C11 C10 N3 . . 122.6(13) ?
C15 C10 N3 . . 114.9(12) ?
C10 C11 C12 . . 119.0(17) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C11 C12 C13 . . 119.8(19) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C14 C13 C12 . . 120.5(17) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C13 C14 C15 . . 121.5(17) ?
C13 C14 H14 . . 119.2 ?
C15 C14 H14 . . 119.2 ?
C14 C15 C10 . . 116.7(15) ?
C14 C15 H15 . . 121.7 ?
C10 C15 H15 . . 121.7 ?
N4 C16 C17 . . 178.0(13) ?
C16 C17 C18 . . 118.8(7) ?
C16 C17 C22 . . 121.1(7) ?
C18 C17 C22 . . 120.0 ?
C17 C18 C19 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C19 C20 C21 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C20 C21 C22 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C17 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C17 C22 H22 . . 120.0 ?
Si1 C23 H23A . . 109.5 ?
Si1 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
Si1 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
Si1 C24 H24A . . 109.5 ?
Si1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
Si1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
Si1 C25 H25A . . 109.5 ?
Si1 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
Si1 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 C31 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C31 C26 H26 . . 120.0 ?
C26 C27 C28 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C27 C28 C29 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C30 C29 C28 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C31 C30 C29 . . 120.0 ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C30 C31 C26 . . 120.0 ?
C30 C31 C32 . . 118.0(6) ?
C26 C31 C32 . . 122.0(6) ?
N5 C32 N6 . . 111.5(10) ?
N5 C32 C31 . . 126.4(10) ?
N6 C32 C31 . . 121.9(9) ?
N5 C32 Zr2 . . 58.9(6) ?
N6 C32 Zr2 . . 55.5(6) ?
C31 C32 Zr2 . . 160.7(7) ?
N6 C33 C34 . . 106.4(9) ?
N6 C33 H33A . . 110.4 ?
C34 C33 H33A . . 110.4 ?
N6 C33 H33B . . 110.4 ?
C34 C33 H33B . . 110.4 ?
H33A C33 H33B . . 108.6 ?
N7 C34 C33 . . 109.7(10) ?
N7 C34 H34A . . 109.7 ?
C33 C34 H34A . . 109.7 ?
N7 C34 H34B . . 109.7 ?
C33 C34 H34B . . 109.7 ?
H34A C34 H34B . . 108.2 ?
C40 C35 C36 . . 121.0(13) ?
C40 C35 N7 . . 121.5(12) ?
C36 C35 N7 . . 117.4(11) ?
C37 C36 C35 . . 116.7(14) ?
C37 C36 H36 . . 121.6 ?
C35 C36 H36 . . 121.6 ?
C38 C37 C36 . . 123.1(16) ?
C38 C37 H37 . . 118.4 ?
C36 C37 H37 . . 118.4 ?
C37 C38 C39 . . 118.3(16) ?
C37 C38 H38 . . 120.9 ?
C39 C38 H38 . . 120.9 ?
C40 C39 C38 . . 121.0(17) ?
C40 C39 H39 . . 119.5 ?
C38 C39 H39 . . 119.5 ?
C35 C40 C39 . . 119.7(16) ?
C35 C40 H40 . . 120.2 ?
C39 C40 H40 . . 120.2 ?
N8 C41 C42 . . 176.2(13) ?
C43 C42 C47 . . 120.0 ?
C43 C42 C41 . . 122.3(7) ?
C47 C42 C41 . . 117.6(7) ?
C42 C43 C44 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C44 C43 H43 . . 120.0 ?
C45 C44 C43 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C46 C45 C44 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C47 C46 C45 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C46 C47 C42 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C42 C47 H47 . . 120.0 ?
Si2 C48 H48A . . 109.5 ?
Si2 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
Si2 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
Si2 C49 H49A . . 109.5 ?
Si2 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
Si2 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
Si2 C50 H50A . . 109.5 ?
Si2 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
Si2 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 N2 . 2.159(9) ?
Zr1 N1 . 2.200(10) ?
Zr1 N4 . 2.328(9) ?
Zr1 Cl1 . 2.415(4) ?
Zr1 Cl3 . 2.422(4) ?
Zr1 Cl2 . 2.466(3) ?
Zr1 N3 . 2.496(10) ?
Zr1 C7 . 2.592(12) ?
Zr2 N6 . 2.135(9) ?
Zr2 N5 . 2.216(10) ?
Zr2 N8 . 2.351(11) ?
Zr2 Cl4 . 2.426(3) ?
Zr2 Cl6 . 2.433(3) ?
Zr2 Cl5 . 2.464(3) ?
Zr2 N7 . 2.470(9) ?
Zr2 C32 . 2.587(12) ?
N1 C7 . 1.303(14) ?
N1 Si1 . 1.758(11) ?
N2 C7 . 1.334(14) ?
N2 C8 . 1.421(14) ?
N3 C10 . 1.446(16) ?
N3 C9 . 1.477(15) ?
N3 H3A . 0.8800 ?
N4 C16 . 1.118(14) ?
N5 C32 . 1.309(14) ?
N5 Si2 . 1.744(10) ?
N6 C32 . 1.332(14) ?
N6 C33 . 1.430(14) ?
N7 C35 . 1.451(15) ?
N7 C34 . 1.471(15) ?
N7 H7A . 0.8800 ?
N8 C41 . 1.125(16) ?
Si1 C25 . 1.814(15) ?
Si1 C24 . 1.854(15) ?
Si1 C23 . 1.856(16) ?
Si2 C50 . 1.817(15) ?
Si2 C48 . 1.829(14) ?
Si2 C49 . 1.863(14) ?
C1 C2 . 1.3900 ?
C1 C6 . 1.3900 ?
C1 H1 . 0.9500 ?
C2 C3 . 1.3900 ?
C2 H2 . 0.9500 ?
C3 C4 . 1.3900 ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3900 ?
C4 H4 . 0.9500 ?
C5 C6 . 1.3900 ?
C5 H5 . 0.9500 ?
C6 C7 . 1.458(13) ?
C8 C9 . 1.482(16) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.34(2) ?
C10 C15 . 1.420(18) ?
C11 C12 . 1.36(2) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.40(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.32(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.37(2) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 C17 . 1.389(13) ?
C17 C18 . 1.3900 ?
C17 C22 . 1.3900 ?
C18 C19 . 1.3900 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.3900 ?
C19 H19 . 0.9500 ?
C20 C21 . 1.3900 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.3900 ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 C27 . 1.3900 ?
C26 C31 . 1.3900 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.3900 ?
C27 H27 . 0.9500 ?
C28 C29 . 1.3900 ?
C28 H28 . 0.9500 ?
C29 C30 . 1.3900 ?
C29 H29 . 0.9500 ?
C30 C31 . 1.3900 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.466(13) ?
C33 C34 . 1.487(16) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C40 . 1.356(18) ?
C35 C36 . 1.406(18) ?
C36 C37 . 1.39(2) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.33(2) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.40(3) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.36(2) ?
C39 H39 . 0.9500 ?
C40 H40 . 0.9500 ?
C41 C42 . 1.399(15) ?
C42 C43 . 1.3900 ?
C42 C47 . 1.3900 ?
C43 C44 . 1.3900 ?
C43 H43 . 0.9500 ?
C44 C45 . 1.3900 ?
C44 H44 . 0.9500 ?
C45 C46 . 1.3900 ?
C45 H45 . 0.9500 ?
C46 C47 . 1.3900 ?
C46 H46 . 0.9500 ?
C47 H47 . 0.9500 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C40 H40 Cl6 . 0.95 2.83 3.466(16) 125.1
C34 H34A Cl6 . 0.99 2.99 3.525(13) 115.0
C9 H9B Cl3 . 0.99 2.85 3.404(13) 116.4
N7 H7A Cl4 . 0.88 2.70 3.267(10) 123.3
N7 H7A Cl2 . 0.88 2.84 3.467(10) 129.1
N3 H3A Cl5 1_545 0.88 2.98 3.516(10) 120.8
N3 H3A Cl1 . 0.88 2.74 3.316(11) 123.9
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 Si1 C25 . . . . -104.3(12) ?
Zr1 N1 Si1 C25 . . . . 75.2(10) ?
C7 N1 Si1 C24 . . . . 19.2(13) ?
Zr1 N1 Si1 C24 . . . . -161.3(9) ?
C7 N1 Si1 C23 . . . . 134.2(12) ?
Zr1 N1 Si1 C23 . . . . -46.3(11) ?
C32 N5 Si2 C50 . . . . 103.1(12) ?
Zr2 N5 Si2 C50 . . . . -68.9(10) ?
C32 N5 Si2 C48 . . . . -135.7(11) ?
Zr2 N5 Si2 C48 . . . . 52.3(10) ?
C32 N5 Si2 C49 . . . . -19.4(13) ?
Zr2 N5 Si2 C49 . . . . 168.7(8) ?
C6 C1 C2 C3 . . . . 0.0 ?
C1 C2 C3 C4 . . . . 0.0 ?
C2 C3 C4 C5 . . . . 0.0 ?
C3 C4 C5 C6 . . . . 0.0 ?
C4 C5 C6 C1 . . . . 0.0 ?
C4 C5 C6 C7 . . . . 179.7(9) ?
C2 C1 C6 C5 . . . . 0.0 ?
C2 C1 C6 C7 . . . . -179.7(9) ?
Si1 N1 C7 N2 . . . . -162.1(9) ?
Zr1 N1 C7 N2 . . . . 18.2(10) ?
Si1 N1 C7 C6 . . . . 23.3(19) ?
Zr1 N1 C7 C6 . . . . -156.4(11) ?
Si1 N1 C7 Zr1 . . . . 179.7(12) ?
C8 N2 C7 N1 . . . . -167.3(11) ?
Zr1 N2 C7 N1 . . . . -18.6(11) ?
C8 N2 C7 C6 . . . . 7.7(18) ?
Zr1 N2 C7 C6 . . . . 156.4(9) ?
C8 N2 C7 Zr1 . . . . -148.7(14) ?
C5 C6 C7 N1 . . . . -126.5(11) ?
C1 C6 C7 N1 . . . . 53.2(15) ?
C5 C6 C7 N2 . . . . 59.4(13) ?
C1 C6 C7 N2 . . . . -121.0(10) ?
C5 C6 C7 Zr1 . . . . 134.3(19) ?
C1 C6 C7 Zr1 . . . . -46(3) ?
C7 N2 C8 C9 . . . . 138.0(12) ?
Zr1 N2 C8 C9 . . . . 0.5(14) ?
C10 N3 C9 C8 . . . . 171.7(10) ?
Zr1 N3 C9 C8 . . . . -48.4(11) ?
N2 C8 C9 N3 . . . . 33.9(13) ?
C9 N3 C10 C11 . . . . 55.8(16) ?
Zr1 N3 C10 C11 . . . . -75.6(15) ?
C9 N3 C10 C15 . . . . -123.5(12) ?
Zr1 N3 C10 C15 . . . . 105.0(11) ?
C15 C10 C11 C12 . . . . 1(2) ?
N3 C10 C11 C12 . . . . -177.9(13) ?
C10 C11 C12 C13 . . . . 0(3) ?
C11 C12 C13 C14 . . . . -3(3) ?
C12 C13 C14 C15 . . . . 4(3) ?
C13 C14 C15 C10 . . . . -2(2) ?
C11 C10 C15 C14 . . . . -1(2) ?
N3 C10 C15 C14 . . . . 178.8(11) ?
C16 C17 C18 C19 . . . . 177.3(8) ?
C22 C17 C18 C19 . . . . 0.0 ?
C17 C18 C19 C20 . . . . 0.0 ?
C18 C19 C20 C21 . . . . 0.0 ?
C19 C20 C21 C22 . . . . 0.0 ?
C20 C21 C22 C17 . . . . 0.0 ?
C16 C17 C22 C21 . . . . -177.2(8) ?
C18 C17 C22 C21 . . . . 0.0 ?
C31 C26 C27 C28 . . . . 0.0 ?
C26 C27 C28 C29 . . . . 0.0 ?
C27 C28 C29 C30 . . . . 0.0 ?
C28 C29 C30 C31 . . . . 0.0 ?
C29 C30 C31 C26 . . . . 0.0 ?
C29 C30 C31 C32 . . . . 177.8(7) ?
C27 C26 C31 C30 . . . . 0.0 ?
C27 C26 C31 C32 . . . . -177.7(7) ?
Si2 N5 C32 N6 . . . . 166.8(8) ?
Zr2 N5 C32 N6 . . . . -18.3(9) ?
Si2 N5 C32 C31 . . . . -17.2(17) ?
Zr2 N5 C32 C31 . . . . 157.6(10) ?
Si2 N5 C32 Zr2 . . . . -174.8(11) ?
C33 N6 C32 N5 . . . . 169.7(10) ?
Zr2 N6 C32 N5 . . . . 19.1(10) ?
C33 N6 C32 C31 . . . . -6.5(17) ?
Zr2 N6 C32 C31 . . . . -157.1(9) ?
C33 N6 C32 Zr2 . . . . 150.6(12) ?
C30 C31 C32 N5 . . . . -51.0(13) ?
C26 C31 C32 N5 . . . . 126.8(10) ?
C30 C31 C32 N6 . . . . 124.6(9) ?
C26 C31 C32 N6 . . . . -57.7(12) ?
C30 C31 C32 Zr2 . . . . 49(2) ?
C26 C31 C32 Zr2 . . . . -133.7(19) ?
C32 N6 C33 C34 . . . . -132.6(11) ?
Zr2 N6 C33 C34 . . . . 7.4(13) ?
C35 N7 C34 C33 . . . . -175.8(9) ?
Zr2 N7 C34 C33 . . . . 47.6(10) ?
N6 C33 C34 N7 . . . . -37.1(12) ?
C34 N7 C35 C40 . . . . -56.7(14) ?
Zr2 N7 C35 C40 . . . . 72.6(14) ?
C34 N7 C35 C36 . . . . 126.7(12) ?
Zr2 N7 C35 C36 . . . . -104.0(11) ?
C40 C35 C36 C37 . . . . 1(2) ?
N7 C35 C36 C37 . . . . 177.6(12) ?
C35 C36 C37 C38 . . . . -3(2) ?
C36 C37 C38 C39 . . . . 5(3) ?
C37 C38 C39 C40 . . . . -4(3) ?
C36 C35 C40 C39 . . . . 0(2) ?
N7 C35 C40 C39 . . . . -176.6(13) ?
C38 C39 C40 C35 . . . . 1(3) ?
C47 C42 C43 C44 . . . . 0.0 ?
C41 C42 C43 C44 . . . . 175.6(8) ?
C42 C43 C44 C45 . . . . 0.0 ?
C43 C44 C45 C46 . . . . 0.0 ?
C44 C45 C46 C47 . . . . 0.0 ?
C45 C46 C47 C42 . . . . 0.0 ?
C43 C42 C47 C46 . . . . 0.0 ?
C41 C42 C47 C46 . . . . -175.8(8) ?

_cod_database_fobs_code 1559271
