#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/04/7010450.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_7010450
loop_
_publ_author_name
'Sarsfield, Mark J.'
'Said, Musa'
'Thornton-Pett, Mark'
'Gerrard, Lee A.'
'Bochmann, Manfred'
_publ_section_title
;
 The reactivity of trimethylsilyliminophosphines towards titanium and
 zirconium halides
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              822
_journal_paper_doi               10.1039/b009082o
_journal_year                    2001
_chemical_formula_sum            'C34 H45 Cl7 N2 P2 Si2 Zr'
_chemical_formula_weight         939.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.031(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6760(10)
_cell_length_b                   9.5021(5)
_cell_length_c                   21.3807(7)
_cell_measurement_temperature    150(2)
_cell_volume                     4239.7(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29078
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.9113
_exptl_absorpt_correction_T_min  0.8073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+56.0512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                4228
_reflns_number_total             8215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009082o.txt
_cod_data_source_block           ms340
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7010450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.99990(7) 0.88057(8) 0.75009(7) 0.0239(2) Uani 1 1 d . . .
Cl1 Cl 1.0005(3) 0.6199(2) 0.7498(3) 0.0492(6) Uani 1 1 d . A .
Cl2 Cl 0.94395(17) 0.8737(5) 0.82787(16) 0.0503(10) Uani 1 1 d . A .
Cl3 Cl 1.05584(16) 0.8746(5) 0.67207(16) 0.0511(10) Uani 1 1 d . A .
N1 N 1.0882(5) 0.9483(12) 0.8331(5) 0.036(3) Uani 1 1 d . A .
Si1 Si 1.14780(19) 0.8368(4) 0.88682(18) 0.0383(9) Uani 1 1 d . . .
C11 C 1.2144(7) 0.9330(13) 0.9532(6) 0.039(3) Uani 1 1 d . A .
H11A H 1.2392 0.9845 0.9319 0.058 Uiso 1 1 calc R . .
H11B H 1.2424 0.8657 0.9863 0.058 Uiso 1 1 calc R . .
H11C H 1.1968 0.9996 0.9764 0.058 Uiso 1 1 calc R . .
C12 C 1.1829(7) 0.7326(11) 0.8358(7) 0.037(3) Uani 1 1 d . A .
H12A H 1.1498 0.6714 0.8042 0.056 Uiso 1 1 calc R . .
H12B H 1.2183 0.6749 0.8663 0.056 Uiso 1 1 calc R . .
H12C H 1.1989 0.7968 0.8102 0.056 Uiso 1 1 calc R . .
C13 C 1.1110(7) 0.7152(14) 0.9289(7) 0.043(3) Uani 1 1 d . A .
H13A H 1.0969 0.7685 0.9597 0.065 Uiso 1 1 calc R . .
H13B H 1.1426 0.6445 0.9548 0.065 Uiso 1 1 calc R . .
H13C H 1.0741 0.6683 0.8944 0.065 Uiso 1 1 calc R . .
P1 P 1.08997(16) 1.1198(4) 0.83416(15) 0.0310(7) Uani 1 1 d D A .
C111 C 1.1671(5) 1.1839(11) 0.8395(6) 0.033(3) Uani 1 1 d D . .
C112 C 1.2054(7) 1.2832(13) 0.8855(7) 0.041(3) Uani 1 1 d D A .
H112 H 1.1913 1.3262 0.9173 0.049 Uiso 1 1 calc R . .
C113 C 1.2659(7) 1.3196(12) 0.8845(7) 0.046(4) Uani 1 1 d D . .
H113 H 1.2938 1.3836 0.9168 0.055 Uiso 1 1 calc R A .
C114 C 1.2832(7) 1.2576(15) 0.8341(7) 0.044(3) Uani 1 1 d D A .
H114 H 1.3219 1.2865 0.8304 0.052 Uiso 1 1 calc R . .
C115 C 1.2460(7) 1.1566(14) 0.7900(7) 0.040(3) Uani 1 1 d D . .
H115 H 1.2604 1.1102 0.7592 0.048 Uiso 1 1 calc R A .
C116 C 1.1883(6) 1.1254(15) 0.7918(6) 0.037(3) Uani 1 1 d D A .
H116 H 1.1611 1.0610 0.7593 0.044 Uiso 1 1 calc R . .
C121 C 1.0736(4) 1.1944(17) 0.9047(5) 0.043(4) Uani 1 1 d D . .
C122 C 1.0670(6) 1.3422(13) 0.9104(8) 0.047(4) Uani 1 1 d D A .
H122 H 1.0707 1.4080 0.8786 0.056 Uiso 1 1 calc R . .
C123 C 1.0547(7) 1.3811(15) 0.9667(8) 0.051(4) Uani 1 1 d D . .
H123 H 1.0481 1.4788 0.9708 0.061 Uiso 1 1 calc R A .
C124 C 1.0509(7) 1.2991(14) 1.0162(7) 0.038(3) Uani 1 1 d D A .
H124 H 1.0453 1.3371 1.0546 0.046 Uiso 1 1 calc R . .
C125 C 1.0556(6) 1.1539(16) 1.0074(7) 0.044(4) Uani 1 1 d D . .
H125 H 1.0510 1.0917 1.0400 0.052 Uiso 1 1 calc R A .
C126 C 1.0671(6) 1.0952(12) 0.9512(6) 0.028(3) Uani 1 1 d D A .
H126 H 1.0702 0.9967 0.9456 0.033 Uiso 1 1 calc R . .
C1A C 1.0265(12) 1.127(2) 0.7530(12) 0.025(5) Uani 0.50 1 d PDU A 1
H1A H 1.0443 1.1458 0.7178 0.030 Uiso 0.50 1 calc PR A 1
C2A C 0.9675(10) 1.219(3) 0.7391(11) 0.026(5) Uani 0.50 1 d PDU A 1
H2AA H 0.9741 1.3160 0.7265 0.031 Uiso 0.50 1 calc PR A 1
H2AB H 0.9545 1.2209 0.7782 0.031 Uiso 0.50 1 calc PR A 1
C1B C 1.0355(9) 1.205(3) 0.7598(11) 0.022(5) Uani 0.50 1 d PDU A 2
H1BA H 1.0316 1.3065 0.7680 0.026 Uiso 0.50 1 calc PR A 2
H1BB H 1.0488 1.1939 0.7212 0.026 Uiso 0.50 1 calc PR A 2
C2B C 0.9728(10) 1.127(3) 0.7471(10) 0.019(4) Uani 0.50 1 d PDU A 2
H2B H 0.9563 1.1495 0.7829 0.023 Uiso 0.50 1 calc PR A 2
N2 N 0.9105(5) 0.9499(12) 0.6664(5) 0.037(3) Uani 1 1 d . A .
Si2 Si 0.85177(19) 0.8344(4) 0.61327(19) 0.0360(8) Uani 1 1 d . . .
C21 C 0.7858(8) 0.9355(17) 0.5473(8) 0.057(4) Uani 1 1 d . A .
H21A H 0.7552 0.9674 0.5663 0.085 Uiso 1 1 calc R . .
H21B H 0.7639 0.8749 0.5079 0.085 Uiso 1 1 calc R . .
H21C H 0.8039 1.0172 0.5331 0.085 Uiso 1 1 calc R . .
C22 C 0.8192(9) 0.733(3) 0.6660(10) 0.106(9) Uani 1 1 d . A .
H22A H 0.8507 0.6622 0.6924 0.159 Uiso 1 1 calc R . .
H22B H 0.7797 0.6851 0.6366 0.159 Uiso 1 1 calc R . .
H22C H 0.8099 0.7963 0.6970 0.159 Uiso 1 1 calc R . .
C23 C 0.8880(8) 0.7109(16) 0.5695(9) 0.055(4) Uani 1 1 d . A .
H23A H 0.8946 0.7607 0.5327 0.082 Uiso 1 1 calc R . .
H23B H 0.8590 0.6312 0.5508 0.082 Uiso 1 1 calc R . .
H23C H 0.9292 0.6764 0.6023 0.082 Uiso 1 1 calc R . .
P2 P 0.90935(15) 1.1193(4) 0.66566(16) 0.0330(8) Uani 1 1 d D A .
C211 C 0.9258(3) 1.1879(10) 0.5959(5) 0.020(2) Uani 1 1 d D . .
C212 C 0.9322(6) 1.3257(15) 0.5886(7) 0.045(4) Uani 1 1 d D A .
H212 H 0.9288 1.3866 0.6223 0.053 Uiso 1 1 calc R . .
C213 C 0.9436(7) 1.3869(14) 0.5349(8) 0.046(4) Uani 1 1 d D . .
H213 H 0.9469 1.4857 0.5306 0.056 Uiso 1 1 calc R A .
C214 C 0.9496(6) 1.2911(14) 0.4879(7) 0.037(3) Uani 1 1 d D A .
H214 H 0.9573 1.3261 0.4501 0.044 Uiso 1 1 calc R . .
C215 C 0.9449(6) 1.1496(11) 0.4945(6) 0.027(3) Uani 1 1 d D . .
H215 H 0.9498 1.0860 0.4626 0.033 Uiso 1 1 calc R A .
C216 C 0.9329(6) 1.1027(14) 0.5480(5) 0.033(3) Uani 1 1 d D A .
H216 H 0.9292 1.0040 0.5526 0.040 Uiso 1 1 calc R . .
C221 C 0.8329(6) 1.1826(12) 0.6613(5) 0.031(3) Uani 1 1 d D . .
C222 C 0.7964(7) 1.2833(14) 0.6154(7) 0.047(4) Uani 1 1 d D A .
H222 H 0.8115 1.3234 0.5837 0.057 Uiso 1 1 calc R . .
C223 C 0.7379(7) 1.325(2) 0.6156(9) 0.081(6) Uani 1 1 d D . .
H223 H 0.7142 1.3957 0.5842 0.097 Uiso 1 1 calc R A .
C224 C 0.7134(8) 1.2705(18) 0.6586(8) 0.060(5) Uani 1 1 d D A .
H224 H 0.6726 1.2986 0.6568 0.072 Uiso 1 1 calc R . .
C225 C 0.7506(6) 1.1699(15) 0.7063(6) 0.038(3) Uani 1 1 d D . .
H225 H 0.7350 1.1312 0.7379 0.045 Uiso 1 1 calc R A .
C226 C 0.8105(7) 1.1261(15) 0.7079(6) 0.040(3) Uani 1 1 d D A .
H226 H 0.8353 1.0587 0.7404 0.048 Uiso 1 1 calc R . .
C1S C 1.1445(10) 1.3718(13) 0.6359(12) 0.089(7) Uani 1 1 d D . .
H1SA H 1.1906 1.3724 0.6660 0.106 Uiso 1 1 calc R . .
H1SB H 1.1395 1.4240 0.5940 0.106 Uiso 1 1 calc R . .
Cl1S Cl 1.1199(2) 1.1973(4) 0.6142(2) 0.0642(12) Uani 1 1 d D . .
Cl2S Cl 1.1018(2) 1.4590(5) 0.6766(2) 0.0654(12) Uani 1 1 d D . .
C2S C 0.8537(8) 1.3688(13) 0.8620(10) 0.066(5) Uani 1 1 d D . .
H2SA H 0.8083 1.3644 0.8300 0.079 Uiso 1 1 calc R . .
H2SB H 0.8558 1.4229 0.9024 0.079 Uiso 1 1 calc R . .
Cl3S Cl 0.8816(3) 1.1978(6) 0.8871(2) 0.0806(15) Uani 1 1 d D . .
Cl4S Cl 0.8977(2) 1.4574(5) 0.8230(2) 0.0669(12) Uani 1 1 d D . .
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'
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'
P P 0.1023 0.0942 '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
N1 Zr1 N2 145.6(3) . . ?
N1 Zr1 C1A 63.5(6) . . ?
N2 Zr1 C1A 82.7(6) . . ?
N1 Zr1 C2B 83.1(6) . . ?
N2 Zr1 C2B 63.1(6) . . ?
C1A Zr1 C2B 28.2(5) . . ?
N1 Zr1 Cl2 90.6(3) . . ?
N2 Zr1 Cl2 90.2(3) . . ?
C1A Zr1 Cl2 101.5(6) . . ?
C2B Zr1 Cl2 81.4(5) . . ?
N1 Zr1 Cl3 90.3(3) . . ?
N2 Zr1 Cl3 90.6(3) . . ?
C1A Zr1 Cl3 81.3(6) . . ?
C2B Zr1 Cl3 101.4(5) . . ?
Cl2 Zr1 Cl3 177.15(11) . . ?
N1 Zr1 Cl1 107.0(3) . . ?
N2 Zr1 Cl1 107.4(3) . . ?
C1A Zr1 Cl1 165.7(6) . . ?
C2B Zr1 Cl1 166.1(5) . . ?
Cl2 Zr1 Cl1 88.85(16) . . ?
Cl3 Zr1 Cl1 88.31(16) . . ?
N1 Zr1 P1 29.8(3) . . ?
N2 Zr1 P1 115.8(3) . . ?
C1A Zr1 P1 34.5(6) . . ?
C2B Zr1 P1 53.9(5) . . ?
Cl2 Zr1 P1 91.41(12) . . ?
Cl3 Zr1 P1 90.71(12) . . ?
Cl1 Zr1 P1 136.77(15) . . ?
N1 Zr1 P2 116.2(3) . . ?
N2 Zr1 P2 29.4(3) . . ?
C1A Zr1 P2 53.9(6) . . ?
C2B Zr1 P2 34.5(5) . . ?
Cl2 Zr1 P2 90.79(12) . . ?
Cl3 Zr1 P2 91.24(11) . . ?
Cl1 Zr1 P2 136.79(15) . . ?
P1 Zr1 P2 86.43(6) . . ?
P1 N1 Si1 126.0(6) . . ?
P1 N1 Zr1 108.4(6) . . ?
Si1 N1 Zr1 125.5(6) . . ?
N1 Si1 C13 108.6(6) . . ?
N1 Si1 C11 113.1(6) . . ?
C13 Si1 C11 108.8(6) . . ?
N1 Si1 C12 109.5(6) . . ?
C13 Si1 C12 109.2(6) . . ?
C11 Si1 C12 107.6(7) . . ?
N1 P1 C1A 90.9(9) . . ?
N1 P1 C1B 115.9(9) . . ?
C1A P1 C1B 25.1(9) . . ?
N1 P1 C111 110.8(5) . . ?
C1A P1 C111 116.4(9) . . ?
C1B P1 C111 102.7(7) . . ?
N1 P1 C121 112.8(6) . . ?
C1A P1 C121 116.4(8) . . ?
C1B P1 C121 105.4(9) . . ?
C111 P1 C121 108.6(5) . . ?
N1 P1 Zr1 41.8(4) . . ?
C1A P1 Zr1 50.4(8) . . ?
C1B P1 Zr1 75.4(8) . . ?
C111 P1 Zr1 132.9(4) . . ?
C121 P1 Zr1 117.3(4) . . ?
C112 C111 C116 119.0(12) . . ?
C112 C111 P1 126.3(10) . . ?
C116 C111 P1 114.7(10) . . ?
C111 C112 C113 119.6(12) . . ?
C114 C113 C112 117.8(12) . . ?
C115 C114 C113 122.3(12) . . ?
C116 C115 C114 118.2(13) . . ?
C115 C116 C111 122.9(13) . . ?
C126 C121 C122 123.5(12) . . ?
C126 C121 P1 115.5(11) . . ?
C122 C121 P1 121.0(10) . . ?
C123 C122 C121 113.6(12) . . ?
C124 C123 C122 128.7(14) . . ?
C123 C124 C125 115.7(13) . . ?
C124 C125 C126 122.8(13) . . ?
C121 C126 C125 115.5(12) . . ?
C2A C1A P1 121.7(17) . . ?
C2A C1A Zr1 111.2(19) . . ?
P1 C1A Zr1 95.1(9) . . ?
C1A C2A P2 98.6(17) . . ?
C2B C1B P1 102.1(17) . . ?
C1B C2B P2 122.3(16) . . ?
C1B C2B Zr1 104.9(18) . . ?
P2 C2B Zr1 95.1(9) . . ?
P2 N2 Si2 127.8(7) . . ?
P2 N2 Zr1 108.1(6) . . ?
Si2 N2 Zr1 124.0(6) . . ?
N2 Si2 C22 108.4(8) . . ?
N2 Si2 C21 110.3(6) . . ?
C22 Si2 C21 109.7(8) . . ?
N2 Si2 C23 110.1(6) . . ?
C22 Si2 C23 109.5(10) . . ?
C21 Si2 C23 108.8(8) . . ?
N2 P2 C2B 91.5(9) . . ?
N2 P2 C211 111.3(5) . . ?
C2B P2 C211 116.7(7) . . ?
N2 P2 C221 110.2(5) . . ?
C2B P2 C221 115.6(8) . . ?
C211 P2 C221 110.1(5) . . ?
N2 P2 C2A 119.7(8) . . ?
C2B P2 C2A 28.2(9) . . ?
C211 P2 C2A 101.9(8) . . ?
C221 P2 C2A 102.9(7) . . ?
N2 P2 Zr1 42.5(4) . . ?
C2B P2 Zr1 50.4(8) . . ?
C211 P2 Zr1 116.2(3) . . ?
C221 P2 Zr1 132.4(4) . . ?
C2A P2 Zr1 78.0(7) . . ?
C212 C211 C216 116.5(11) . . ?
C212 C211 P2 121.4(9) . . ?
C216 C211 P2 122.1(8) . . ?
C211 C212 C213 124.6(12) . . ?
C212 C213 C214 114.9(12) . . ?
C215 C214 C213 122.1(12) . . ?
C214 C215 C216 117.7(11) . . ?
C215 C216 C211 124.2(12) . . ?
C226 C221 C222 119.2(12) . . ?
C226 C221 P2 116.6(11) . . ?
C222 C221 P2 124.2(9) . . ?
C223 C222 C221 120.2(14) . . ?
C224 C223 C222 122.6(17) . . ?
C223 C224 C225 117.7(15) . . ?
C226 C225 C224 121.0(12) . . ?
C221 C226 C225 119.2(13) . . ?
Cl2S C1S Cl1S 113.4(9) . . ?
Cl4S C2S Cl3S 112.9(7) . . ?
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 2.189(10) . ?
Zr1 N2 2.216(11) . ?
Zr1 C1A 2.41(3) . ?
Zr1 C2B 2.41(3) . ?
Zr1 Cl2 2.456(3) . ?
Zr1 Cl3 2.460(3) . ?
Zr1 Cl1 2.477(2) . ?
Zr1 P1 3.114(4) . ?
Zr1 P2 3.118(4) . ?
N1 P1 1.630(12) . ?
N1 Si1 1.748(12) . ?
Si1 C13 1.851(14) . ?
Si1 C11 1.858(13) . ?
Si1 C12 1.866(11) . ?
P1 C1A 1.77(2) . ?
P1 C1B 1.78(2) . ?
P1 C111 1.813(13) . ?
P1 C121 1.831(13) . ?
C111 C112 1.394(18) . ?
C111 C116 1.402(18) . ?
C112 C113 1.423(19) . ?
C113 C114 1.413(18) . ?
C114 C115 1.38(2) . ?
C115 C116 1.357(18) . ?
C121 C126 1.418(17) . ?
C121 C122 1.42(2) . ?
C122 C123 1.39(2) . ?
C123 C124 1.34(2) . ?
C124 C125 1.40(2) . ?
C125 C126 1.439(16) . ?
C1A C2A 1.526(17) . ?
C2A P2 1.87(2) . ?
C1B C2B 1.532(16) . ?
C2B P2 1.77(2) . ?
N2 P2 1.610(12) . ?
N2 Si2 1.755(12) . ?
Si2 C22 1.85(2) . ?
Si2 C21 1.870(16) . ?
Si2 C23 1.878(15) . ?
P2 C211 1.796(10) . ?
P2 C221 1.803(13) . ?
C211 C212 1.333(18) . ?
C211 C216 1.363(16) . ?
C212 C213 1.398(19) . ?
C213 C214 1.403(18) . ?
C214 C215 1.360(17) . ?
C215 C216 1.351(16) . ?
C221 C226 1.391(17) . ?
C221 C222 1.389(19) . ?
C222 C223 1.39(2) . ?
C223 C224 1.35(2) . ?
C224 C225 1.41(2) . ?
C225 C226 1.408(18) . ?
C1S Cl2S 1.746(12) . ?
C1S Cl1S 1.753(12) . ?
C2S Cl4S 1.745(10) . ?
C2S Cl3S 1.750(11) . ?
