#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:07:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180124 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102285.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_7102285
loop_
_publ_author_name
'Chomitz, Wayne A'
'Arnold, John'
_publ_section_title
;
 Transition metal dinitrogen complexes supported by a versatile
 monoanionic [N2P2] ligand.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4797
_journal_page_last               4799
_journal_paper_doi               10.1039/b709763h
_journal_year                    2007
_chemical_formula_moiety         'C22 H51 Cl N3 P2 Si Zr'
_chemical_formula_sum            'C22 H51 Cl N3 P2 Si Zr'
_chemical_formula_weight         574.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                111.752(4)
_cell_angle_beta                 110.138(3)
_cell_angle_gamma                100.111(3)
_cell_formula_units_Z            2
_cell_length_a                   11.956(2)
_cell_length_b                   12.070(3)
_cell_length_c                   12.438(2)
_cell_measurement_reflns_used    750
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      17.81
_cell_measurement_theta_min      2.65
_cell_volume                     1467.6(5)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_collection       'Bruker SMART v5.631'
_computing_data_reduction        'Bruker SAINT v7.07'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      151(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9536
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                3736
_reflns_number_total             5812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709763h.txt
_cod_data_source_block           wac4019xs
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102285
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
Zr1 Zr 0.11305(5) 0.93320(5) 0.44766(5) 0.02294(17) Uani 1 1 d .
Cl1 Cl 0.33037(14) 1.09054(14) 0.59557(14) 0.0396(4) Uani 1 1 d .
Si1 Si -0.02041(15) 0.65141(14) 0.30326(15) 0.0269(4) Uani 1 1 d .
P1 P 0.14546(13) 0.98755(13) 0.25809(13) 0.0228(3) Uani 1 1 d .
P2 P -0.33978(14) 0.69089(14) -0.05815(14) 0.0281(4) Uani 1 1 d .
N1 N 0.1277(4) 0.7488(4) 0.4234(4) 0.0281(11) Uani 1 1 d .
N2 N -0.0501(4) 0.7595(4) 0.2372(4) 0.0237(10) Uani 1 1 d .
N3 N -0.0062(5) 1.0392(4) 0.4610(5) 0.0367(13) Uani 1 1 d .
C1 C 0.2171(6) 0.7140(6) 0.5121(5) 0.0348(15) Uani 1 1 d .
C2 C 0.2053(7) 0.7557(8) 0.6362(6) 0.063(2) Uani 1 1 d .
H2A H 0.2240 0.8478 0.6769 0.094 Uiso 1 1 calc R
H2B H 0.2655 0.7344 0.6950 0.094 Uiso 1 1 calc R
H2C H 0.1185 0.7120 0.6178 0.094 Uiso 1 1 calc R
C3 C 0.3531(6) 0.7728(6) 0.5374(7) 0.0525(19) Uani 1 1 d .
H3C H 0.3772 0.8656 0.5768 0.079 Uiso 1 1 calc R
H3D H 0.3591 0.7410 0.4555 0.079 Uiso 1 1 calc R
H3E H 0.4105 0.7496 0.5964 0.079 Uiso 1 1 calc R
C4 C 0.1887(7) 0.5698(6) 0.4515(6) 0.0516(19) Uani 1 1 d .
H4A H 0.1019 0.5263 0.4330 0.077 Uiso 1 1 calc R
H4B H 0.2490 0.5501 0.5119 0.077 Uiso 1 1 calc R
H4C H 0.1971 0.5410 0.3708 0.077 Uiso 1 1 calc R
C5 C -0.1441(6) 0.6145(6) 0.3553(6) 0.0396(16) Uani 1 1 d .
H5A H -0.1899 0.5225 0.3094 0.059 Uiso 1 1 calc R
H5B H -0.2040 0.6582 0.3351 0.059 Uiso 1 1 calc R
H5C H -0.1039 0.6433 0.4488 0.059 Uiso 1 1 calc R
C6 C -0.0385(6) 0.4973(5) 0.1730(6) 0.0447(17) Uani 1 1 d .
H6A H -0.1022 0.4272 0.1648 0.067 Uiso 1 1 calc R
H6B H 0.0431 0.4836 0.1955 0.067 Uiso 1 1 calc R
H6C H -0.0660 0.5003 0.0906 0.067 Uiso 1 1 calc R
C7 C -0.0139(5) 0.7358(5) 0.1293(5) 0.0267(13) Uani 1 1 d .
H7A H -0.0857 0.6667 0.0481 0.032 Uiso 1 1 calc R
H7B H 0.0593 0.7060 0.1469 0.032 Uiso 1 1 calc R
C8 C 0.0212(5) 0.8519(5) 0.1089(5) 0.0280(13) Uani 1 1 d .
H8A H -0.0551 0.8747 0.0785 0.034 Uiso 1 1 calc R
H8B H 0.0510 0.8307 0.0412 0.034 Uiso 1 1 calc R
C9 C 0.1284(6) 1.1290(5) 0.2386(6) 0.0322(14) Uani 1 1 d .
H9A H 0.1297 1.1183 0.1554 0.039 Uiso 1 1 calc R
C10 C 0.0015(6) 1.1422(6) 0.2332(7) 0.0457(17) Uani 1 1 d .
H10A H -0.0065 1.2173 0.2224 0.069 Uiso 1 1 calc R
H10B H -0.0014 1.1516 0.3138 0.069 Uiso 1 1 calc R
H10C H -0.0686 1.0661 0.1599 0.069 Uiso 1 1 calc R
C11 C 0.2396(6) 1.2466(5) 0.3494(7) 0.0506(18) Uani 1 1 d .
H11A H 0.2310 1.3216 0.3388 0.076 Uiso 1 1 calc R
H11B H 0.3193 1.2368 0.3493 0.076 Uiso 1 1 calc R
H11C H 0.2404 1.2573 0.4318 0.076 Uiso 1 1 calc R
C12 C 0.2977(5) 0.9829(5) 0.2531(5) 0.0299(13) Uani 1 1 d .
H12A H 0.3669 1.0537 0.3370 0.036 Uiso 1 1 calc R
C13 C 0.3149(6) 1.0046(6) 0.1463(6) 0.0419(16) Uani 1 1 d .
H13A H 0.3978 1.0016 0.1511 0.063 Uiso 1 1 calc R
H13B H 0.3106 1.0881 0.1569 0.063 Uiso 1 1 calc R
H13C H 0.2475 0.9382 0.0620 0.063 Uiso 1 1 calc R
C14 C 0.3164(6) 0.8592(6) 0.2475(6) 0.0425(16) Uani 1 1 d .
H14A H 0.3976 0.8585 0.2457 0.064 Uiso 1 1 calc R
H14B H 0.2470 0.7867 0.1691 0.064 Uiso 1 1 calc R
H14C H 0.3167 0.8531 0.3239 0.064 Uiso 1 1 calc R
C15 C -0.1736(5) 0.7796(5) 0.2076(5) 0.0264(13) Uani 1 1 d .
H15A H -0.1664 0.8558 0.1940 0.032 Uiso 1 1 calc R
H15B H -0.1895 0.7985 0.2844 0.032 Uiso 1 1 calc R
C16 C -0.2887(5) 0.6699(5) 0.0905(5) 0.0338(14) Uani 1 1 d .
H16A H -0.3605 0.6595 0.1127 0.041 Uiso 1 1 calc R
H16B H -0.2687 0.5906 0.0713 0.041 Uiso 1 1 calc R
C17 C -0.4437(6) 0.5258(5) -0.1840(5) 0.0369(15) Uani 1 1 d .
H17A H -0.5050 0.4925 -0.1557 0.044 Uiso 1 1 calc R
C18 C -0.3656(7) 0.4405(6) -0.2023(6) 0.0531(19) Uani 1 1 d .
H18A H -0.4220 0.3538 -0.2687 0.080 Uiso 1 1 calc R
H18B H -0.3194 0.4400 -0.1204 0.080 Uiso 1 1 calc R
H18C H -0.3049 0.4725 -0.2296 0.080 Uiso 1 1 calc R
C19 C -0.5177(7) 0.5246(6) -0.3108(6) 0.0539(19) Uani 1 1 d .
H19A H -0.5727 0.4372 -0.3766 0.081 Uiso 1 1 calc R
H19B H -0.4585 0.5578 -0.3390 0.081 Uiso 1 1 calc R
H19C H -0.5699 0.5780 -0.2991 0.081 Uiso 1 1 calc R
C20 C -0.4562(5) 0.7726(6) -0.0428(6) 0.0329(14) Uani 1 1 d .
H20A H -0.4911 0.7837 -0.1221 0.040 Uiso 1 1 calc R
C21 C -0.3878(6) 0.9061(5) 0.0727(6) 0.0395(16) Uani 1 1 d .
H21A H -0.4496 0.9485 0.0799 0.059 Uiso 1 1 calc R
H21B H -0.3238 0.9555 0.0599 0.059 Uiso 1 1 calc R
H21C H -0.3463 0.8998 0.1522 0.059 Uiso 1 1 calc R
C22 C -0.5688(6) 0.7042(7) -0.0339(7) 0.0556(19) Uani 1 1 d .
H22A H -0.6233 0.7557 -0.0267 0.083 Uiso 1 1 calc R
H22B H -0.5387 0.6908 0.0427 0.083 Uiso 1 1 calc R
H22C H -0.6174 0.6218 -0.1117 0.083 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'
P P 0.1023 0.0942 '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
N3 Zr1 N3 45.6(2) 2_576 .
N3 Zr1 N1 104.06(18) 2_576 .
N3 Zr1 N1 142.87(18) . .
N3 Zr1 N2 98.53(19) 2_576 .
N3 Zr1 N2 92.54(17) . .
N1 Zr1 N2 68.30(15) . .
N3 Zr1 Cl1 108.56(16) 2_576 .
N3 Zr1 Cl1 104.74(15) . .
N1 Zr1 Cl1 105.93(12) . .
N2 Zr1 Cl1 152.83(11) . .
N3 Zr1 P1 136.42(14) 2_576 .
N3 Zr1 P1 91.29(13) . .
N1 Zr1 P1 111.53(12) . .
N2 Zr1 P1 73.27(10) . .
Cl1 Zr1 P1 85.34(5) . .
N3 Zr1 Si1 93.08(14) 2_576 .
N3 Zr1 Si1 114.63(14) . .
N1 Zr1 Si1 34.11(12) . .
N2 Zr1 Si1 37.12(10) . .
Cl1 Zr1 Si1 139.49(5) . .
P1 Zr1 Si1 102.37(5) . .
N1 Si1 N2 96.3(2) . .
N1 Si1 C5 116.3(3) . .
N2 Si1 C5 108.5(2) . .
N1 Si1 C6 118.7(3) . .
N2 Si1 C6 109.5(2) . .
C5 Si1 C6 106.6(3) . .
N1 Si1 Zr1 45.89(15) . .
N2 Si1 Zr1 55.19(14) . .
C5 Si1 Zr1 107.5(2) . .
C6 Si1 Zr1 145.7(2) . .
C8 P1 C9 105.2(3) . .
C8 P1 C12 106.0(3) . .
C9 P1 C12 103.8(3) . .
C8 P1 Zr1 102.10(17) . .
C9 P1 Zr1 124.66(19) . .
C12 P1 Zr1 113.45(17) . .
C17 P2 C20 102.7(3) . .
C17 P2 C16 100.8(3) . .
C20 P2 C16 102.1(3) . .
C1 N1 Si1 125.8(4) . .
C1 N1 Zr1 130.9(3) . .
Si1 N1 Zr1 100.0(2) . .
C15 N2 C7 112.7(4) . .
C15 N2 Si1 118.7(3) . .
C7 N2 Si1 111.3(3) . .
C15 N2 Zr1 110.0(3) . .
C7 N2 Zr1 114.1(3) . .
Si1 N2 Zr1 87.69(17) . .
N3 N3 Zr1 70.9(3) 2_576 2_576
N3 N3 Zr1 63.5(3) 2_576 .
Zr1 N3 Zr1 134.4(2) 2_576 .
N1 C1 C2 109.7(5) . .
N1 C1 C3 110.6(5) . .
C2 C1 C3 111.2(5) . .
N1 C1 C4 111.5(5) . .
C2 C1 C4 108.3(5) . .
C3 C1 C4 105.5(5) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3C 109.5 . .
C1 C3 H3D 109.5 . .
H3C C3 H3D 109.5 . .
C1 C3 H3E 109.5 . .
H3C C3 H3E 109.5 . .
H3D C3 H3E 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 C8 114.3(4) . .
N2 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N2 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 P1 111.3(4) . .
C7 C8 H8A 109.4 . .
P1 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
P1 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C11 C9 C10 111.1(5) . .
C11 C9 P1 109.4(4) . .
C10 C9 P1 110.3(4) . .
C11 C9 H9A 108.7 . .
C10 C9 H9A 108.7 . .
P1 C9 H9A 108.7 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C14 111.0(5) . .
C13 C12 P1 114.7(4) . .
C14 C12 P1 110.4(4) . .
C13 C12 H12A 106.7 . .
C14 C12 H12A 106.7 . .
P1 C12 H12A 106.7 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 C16 116.3(4) . .
N2 C15 H15A 108.2 . .
C16 C15 H15A 108.2 . .
N2 C15 H15B 108.2 . .
C16 C15 H15B 108.2 . .
H15A C15 H15B 107.4 . .
C15 C16 P2 114.2(4) . .
C15 C16 H16A 108.7 . .
P2 C16 H16A 108.7 . .
C15 C16 H16B 108.7 . .
P2 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C19 C17 C18 109.8(5) . .
C19 C17 P2 110.0(4) . .
C18 C17 P2 110.7(4) . .
C19 C17 H17A 108.8 . .
C18 C17 H17A 108.8 . .
P2 C17 H17A 108.8 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C20 C21 109.3(5) . .
C22 C20 P2 116.8(4) . .
C21 C20 P2 110.0(4) . .
C22 C20 H20A 106.7 . .
C21 C20 H20A 106.7 . .
P2 C20 H20A 106.7 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N3 1.975(5) 2_576
Zr1 N3 2.084(5) .
Zr1 N1 2.179(4) .
Zr1 N2 2.456(4) .
Zr1 Cl1 2.4757(16) .
Zr1 P1 2.7976(15) .
Zr1 Si1 2.9889(17) .
Si1 N1 1.702(5) .
Si1 N2 1.805(4) .
Si1 C5 1.857(6) .
Si1 C6 1.875(6) .
P1 C8 1.824(5) .
P1 C9 1.847(5) .
P1 C12 1.853(6) .
P2 C17 1.856(6) .
P2 C20 1.863(6) .
P2 C16 1.865(5) .
N1 C1 1.492(6) .
N2 C15 1.481(6) .
N2 C7 1.494(6) .
N3 N3 1.576(9) 2_576
N3 Zr1 1.975(5) 2_576
C1 C2 1.502(8) .
C1 C3 1.524(8) .
C1 C4 1.535(8) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3C 0.9800 .
C3 H3D 0.9800 .
C3 H3E 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.527(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C11 1.519(8) .
C9 C10 1.534(8) .
C9 H9A 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.517(7) .
C12 C14 1.528(8) .
C12 H12A 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.523(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C19 1.513(8) .
C17 C18 1.514(8) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.512(8) .
C20 C21 1.531(8) .
C20 H20A 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 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_4
N3 Zr1 Si1 N1 -110.8(3) 2_576 .
N3 Zr1 Si1 N1 -152.5(3) . .
N2 Zr1 Si1 N1 149.2(3) . .
Cl1 Zr1 Si1 N1 12.9(2) . .
P1 Zr1 Si1 N1 110.3(2) . .
N3 Zr1 Si1 N2 100.1(2) 2_576 .
N3 Zr1 Si1 N2 58.3(2) . .
N1 Zr1 Si1 N2 -149.2(3) . .
Cl1 Zr1 Si1 N2 -136.29(19) . .
P1 Zr1 Si1 N2 -38.91(18) . .
N3 Zr1 Si1 C5 -0.7(2) 2_576 .
N3 Zr1 Si1 C5 -42.5(3) . .
N1 Zr1 Si1 C5 110.0(3) . .
N2 Zr1 Si1 C5 -100.8(3) . .
Cl1 Zr1 Si1 C5 122.9(2) . .
P1 Zr1 Si1 C5 -139.7(2) . .
N3 Zr1 Si1 C6 172.7(4) 2_576 .
N3 Zr1 Si1 C6 131.0(4) . .
N1 Zr1 Si1 C6 -76.5(4) . .
N2 Zr1 Si1 C6 72.6(4) . .
Cl1 Zr1 Si1 C6 -63.7(4) . .
P1 Zr1 Si1 C6 33.7(4) . .
N3 Zr1 P1 C8 -85.4(3) 2_576 .
N3 Zr1 P1 C8 -92.9(2) . .
N1 Zr1 P1 C8 57.1(2) . .
N2 Zr1 P1 C8 -0.7(2) . .
Cl1 Zr1 P1 C8 162.39(19) . .
Si1 Zr1 P1 C8 22.65(19) . .
N3 Zr1 P1 C9 32.9(3) 2_576 .
N3 Zr1 P1 C9 25.4(3) . .
N1 Zr1 P1 C9 175.4(3) . .
N2 Zr1 P1 C9 117.7(3) . .
Cl1 Zr1 P1 C9 -79.3(2) . .
Si1 Zr1 P1 C9 141.0(2) . .
N3 Zr1 P1 C12 161.0(3) 2_576 .
N3 Zr1 P1 C12 153.5(2) . .
N1 Zr1 P1 C12 -56.5(2) . .
N2 Zr1 P1 C12 -114.3(2) . .
Cl1 Zr1 P1 C12 48.8(2) . .
Si1 Zr1 P1 C12 -91.0(2) . .
N2 Si1 N1 C1 -173.7(5) . .
C5 Si1 N1 C1 72.1(5) . .
C6 Si1 N1 C1 -57.4(5) . .
Zr1 Si1 N1 C1 161.3(6) . .
N2 Si1 N1 Zr1 25.0(2) . .
C5 Si1 N1 Zr1 -89.2(3) . .
C6 Si1 N1 Zr1 141.3(3) . .
N3 Zr1 N1 C1 -85.6(5) 2_576 .
N3 Zr1 N1 C1 -115.8(5) . .
N2 Zr1 N1 C1 -179.3(5) . .
Cl1 Zr1 N1 C1 28.8(5) . .
P1 Zr1 N1 C1 120.0(5) . .
Si1 Zr1 N1 C1 -159.9(6) . .
N3 Zr1 N1 Si1 74.3(2) 2_576 .
N3 Zr1 N1 Si1 44.0(4) . .
N2 Zr1 N1 Si1 -19.44(18) . .
Cl1 Zr1 N1 Si1 -171.34(16) . .
P1 Zr1 N1 Si1 -80.1(2) . .
N1 Si1 N2 C15 -133.4(4) . .
C5 Si1 N2 C15 -12.9(4) . .
C6 Si1 N2 C15 103.2(4) . .
Zr1 Si1 N2 C15 -111.7(4) . .
N1 Si1 N2 C7 93.3(4) . .
C5 Si1 N2 C7 -146.2(4) . .
C6 Si1 N2 C7 -30.1(4) . .
Zr1 Si1 N2 C7 115.1(4) . .
N1 Si1 N2 Zr1 -21.7(2) . .
C5 Si1 N2 Zr1 98.8(2) . .
C6 Si1 N2 Zr1 -145.2(2) . .
N3 Zr1 N2 C15 36.0(3) 2_576 .
N3 Zr1 N2 C15 -9.4(3) . .
N1 Zr1 N2 C15 137.8(4) . .
Cl1 Zr1 N2 C15 -139.5(3) . .
P1 Zr1 N2 C15 -100.0(3) . .
Si1 Zr1 N2 C15 119.8(4) . .
N3 Zr1 N2 C7 163.8(3) 2_576 .
N3 Zr1 N2 C7 118.4(3) . .
N1 Zr1 N2 C7 -94.4(3) . .
Cl1 Zr1 N2 C7 -11.7(5) . .
P1 Zr1 N2 C7 27.8(3) . .
Si1 Zr1 N2 C7 -112.4(4) . .
N3 Zr1 N2 Si1 -83.80(19) 2_576 .
N3 Zr1 N2 Si1 -129.26(19) . .
N1 Zr1 N2 Si1 18.02(17) . .
Cl1 Zr1 N2 Si1 100.6(2) . .
P1 Zr1 N2 Si1 140.16(17) . .
N1 Zr1 N3 N3 43.1(5) . 2_576
N2 Zr1 N3 N3 99.5(4) . 2_576
Cl1 Zr1 N3 N3 -101.7(3) . 2_576
P1 Zr1 N3 N3 172.8(3) . 2_576
Si1 Zr1 N3 N3 68.5(4) . 2_576
N3 Zr1 N3 Zr1 0.000(1) 2_576 2_576
N1 Zr1 N3 Zr1 43.1(5) . 2_576
N2 Zr1 N3 Zr1 99.5(4) . 2_576
Cl1 Zr1 N3 Zr1 -101.7(3) . 2_576
P1 Zr1 N3 Zr1 172.8(3) . 2_576
Si1 Zr1 N3 Zr1 68.5(4) . 2_576
Si1 N1 C1 C2 -95.7(6) . .
Zr1 N1 C1 C2 59.6(7) . .
Si1 N1 C1 C3 141.3(5) . .
Zr1 N1 C1 C3 -63.4(7) . .
Si1 N1 C1 C4 24.2(7) . .
Zr1 N1 C1 C4 179.5(4) . .
C15 N2 C7 C8 69.9(6) . .
Si1 N2 C7 C8 -153.9(4) . .
Zr1 N2 C7 C8 -56.6(5) . .
N2 C7 C8 P1 54.2(5) . .
C9 P1 C8 C7 -156.6(4) . .
C12 P1 C8 C7 93.8(4) . .
Zr1 P1 C8 C7 -25.2(4) . .
C8 P1 C9 C11 -171.8(4) . .
C12 P1 C9 C11 -60.6(5) . .
Zr1 P1 C9 C11 71.3(5) . .
C8 P1 C9 C10 65.7(5) . .
C12 P1 C9 C10 176.9(4) . .
Zr1 P1 C9 C10 -51.2(5) . .
C8 P1 C12 C13 65.5(5) . .
C9 P1 C12 C13 -45.1(5) . .
Zr1 P1 C12 C13 176.7(4) . .
C8 P1 C12 C14 -60.8(5) . .
C9 P1 C12 C14 -171.4(4) . .
Zr1 P1 C12 C14 50.4(4) . .
C7 N2 C15 C16 60.5(6) . .
Si1 N2 C15 C16 -72.2(5) . .
Zr1 N2 C15 C16 -170.9(4) . .
N2 C15 C16 P2 -100.7(5) . .
C17 P2 C16 C15 163.8(4) . .
C20 P2 C16 C15 -90.5(4) . .
C20 P2 C17 C19 63.4(5) . .
C16 P2 C17 C19 168.5(5) . .
C20 P2 C17 C18 -175.2(4) . .
C16 P2 C17 C18 -70.0(5) . .
C17 P2 C20 C22 46.0(5) . .
C16 P2 C20 C22 -58.2(5) . .
C17 P2 C20 C21 171.3(4) . .
C16 P2 C20 C21 67.1(4) . .
