#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304203.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_4304203
loop_
_publ_author_name
'Wayne A. Chomitz'
'Seth F. Mickenberg'
'John Arnold'
_publ_section_title
;
First-Row Transition Metal-Halide Complexes Supported by a Monoanionic
[N2P2] Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              373
_journal_page_last               380
_journal_paper_doi               10.1021/ic701670u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C22 H51 Cl2 Cr N2 P2 Si'
_chemical_formula_sum            'C22 H51 Cl2 Cr N2 P2 Si'
_chemical_formula_weight         556.58
_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                100.665(10)
_cell_angle_beta                 103.110(10)
_cell_angle_gamma                108.597(10)
_cell_formula_units_Z            2
_cell_length_a                   8.323(5)
_cell_length_b                   11.887(7)
_cell_length_c                   16.425(10)
_cell_measurement_reflns_used    1102
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      2.6
_cell_volume                     1440.5(15)
_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      163(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9350
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.33
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0514
_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          0.1117
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                3757
_reflns_number_total             5722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701670u-file002.cif
_cod_data_source_block           wac4050xs
_cod_original_cell_volume        1440.4(15)
_cod_database_code               4304203
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
Cr1 Cr 0.50172(7) 0.32526(5) 0.28051(4) 0.01681(16) Uani 1 1 d . . .
Cl1 Cl 0.77071(11) 0.31777(9) 0.27210(6) 0.0260(2) Uani 1 1 d . . .
Cl2 Cl 0.58443(12) 0.35321(8) 0.43414(6) 0.0241(2) Uani 1 1 d . . .
Si1 Si 0.17206(13) 0.30839(10) 0.16975(7) 0.0209(3) Uani 1 1 d . . .
P1 P 0.60353(12) 0.55197(9) 0.32085(6) 0.0194(2) Uani 1 1 d . . .
P2 P 0.36274(12) 0.10461(9) 0.27561(7) 0.0202(2) Uani 1 1 d . . .
N1 N 0.3672(4) 0.3071(3) 0.15512(18) 0.0181(7) Uani 1 1 d . . .
N2 N 0.2507(4) 0.3308(3) 0.28681(19) 0.0180(7) Uani 1 1 d . . .
C1 C 0.3934(5) 0.2925(3) 0.0679(2) 0.0211(8) Uani 1 1 d . . .
C2 C 0.3198(5) 0.3718(4) 0.0180(2) 0.0285(9) Uani 1 1 d . . .
H2A H 0.1935 0.3504 0.0134 0.043 Uiso 1 1 calc R . .
H2B H 0.3327 0.3562 -0.0404 0.043 Uiso 1 1 calc R . .
H2C H 0.3861 0.4594 0.0494 0.043 Uiso 1 1 calc R . .
C3 C 0.2981(5) 0.1579(4) 0.0114(3) 0.0306(10) Uani 1 1 d . . .
H3A H 0.1710 0.1303 0.0062 0.046 Uiso 1 1 calc R . .
H3B H 0.3496 0.1053 0.0385 0.046 Uiso 1 1 calc R . .
H3C H 0.3127 0.1522 -0.0466 0.046 Uiso 1 1 calc R . .
C4 C 0.5915(5) 0.3298(4) 0.0735(3) 0.0308(10) Uani 1 1 d . . .
H4A H 0.6427 0.2808 0.1050 0.046 Uiso 1 1 calc R . .
H4B H 0.6555 0.4178 0.1043 0.046 Uiso 1 1 calc R . .
H4C H 0.6022 0.3145 0.0146 0.046 Uiso 1 1 calc R . .
C5 C -0.0364(5) 0.1667(4) 0.1143(3) 0.0304(10) Uani 1 1 d . . .
H5A H -0.1283 0.1892 0.0804 0.046 Uiso 1 1 calc R . .
H5B H -0.0788 0.1307 0.1582 0.046 Uiso 1 1 calc R . .
H5C H -0.0109 0.1061 0.0754 0.046 Uiso 1 1 calc R . .
C6 C 0.0881(5) 0.4299(4) 0.1429(3) 0.0306(10) Uani 1 1 d . . .
H6A H -0.0328 0.3903 0.1020 0.046 Uiso 1 1 calc R . .
H6B H 0.1667 0.4812 0.1165 0.046 Uiso 1 1 calc R . .
H6C H 0.0865 0.4818 0.1963 0.046 Uiso 1 1 calc R . .
C7 C 0.2716(5) 0.4514(3) 0.3443(2) 0.0227(9) Uani 1 1 d . . .
H7A H 0.3186 0.4527 0.4057 0.027 Uiso 1 1 calc R . .
H7B H 0.1523 0.4556 0.3362 0.027 Uiso 1 1 calc R . .
C8 C 0.3930(4) 0.5664(3) 0.3291(3) 0.0225(9) Uani 1 1 d . . .
H8A H 0.4195 0.6393 0.3778 0.027 Uiso 1 1 calc R . .
H8B H 0.3312 0.5795 0.2747 0.027 Uiso 1 1 calc R . .
C9 C 0.6593(5) 0.6240(3) 0.2354(2) 0.0232(9) Uani 1 1 d . . .
H9A H 0.5811 0.5608 0.1791 0.028 Uiso 1 1 calc R . .
C10 C 0.6237(6) 0.7409(4) 0.2294(3) 0.0347(10) Uani 1 1 d . . .
H10A H 0.6598 0.7682 0.1813 0.052 Uiso 1 1 calc R . .
H10B H 0.6921 0.8062 0.2841 0.052 Uiso 1 1 calc R . .
H10C H 0.4963 0.7236 0.2190 0.052 Uiso 1 1 calc R . .
C11 C 0.8486(5) 0.6408(4) 0.2358(3) 0.0295(10) Uani 1 1 d . . .
H11A H 0.8761 0.6791 0.1902 0.044 Uiso 1 1 calc R . .
H11B H 0.8594 0.5601 0.2250 0.044 Uiso 1 1 calc R . .
H11C H 0.9321 0.6940 0.2926 0.044 Uiso 1 1 calc R . .
C12 C 0.7655(5) 0.6459(3) 0.4275(2) 0.0253(9) Uani 1 1 d . . .
H12A H 0.7072 0.6188 0.4712 0.030 Uiso 1 1 calc R . .
C13 C 0.9384(5) 0.6208(4) 0.4474(3) 0.0367(11) Uani 1 1 d . . .
H13A H 1.0179 0.6740 0.5050 0.055 Uiso 1 1 calc R . .
H13B H 0.9972 0.6385 0.4032 0.055 Uiso 1 1 calc R . .
H13C H 0.9103 0.5339 0.4466 0.055 Uiso 1 1 calc R . .
C14 C 0.8076(6) 0.7848(3) 0.4469(3) 0.0358(11) Uani 1 1 d . . .
H14A H 0.8947 0.8270 0.5048 0.054 Uiso 1 1 calc R . .
H14B H 0.6982 0.8002 0.4452 0.054 Uiso 1 1 calc R . .
H14C H 0.8569 0.8162 0.4031 0.054 Uiso 1 1 calc R . .
C15 C 0.1555(4) 0.2334(3) 0.3243(2) 0.0214(9) Uani 1 1 d . . .
H15A H 0.0319 0.2298 0.3147 0.026 Uiso 1 1 calc R . .
H15B H 0.2142 0.2596 0.3880 0.026 Uiso 1 1 calc R . .
C16 C 0.1479(4) 0.1033(3) 0.2881(3) 0.0224(9) Uani 1 1 d . . .
H16A H 0.0548 0.0643 0.2307 0.027 Uiso 1 1 calc R . .
H16B H 0.1144 0.0530 0.3277 0.027 Uiso 1 1 calc R . .
C17 C 0.4584(5) 0.0517(4) 0.3671(3) 0.0265(9) Uani 1 1 d . . .
H17A H 0.4580 0.1079 0.4205 0.032 Uiso 1 1 calc R . .
C18 C 0.6547(5) 0.0724(4) 0.3796(3) 0.0354(11) Uani 1 1 d . . .
H18A H 0.6994 0.0430 0.4286 0.053 Uiso 1 1 calc R . .
H18B H 0.7240 0.1607 0.3915 0.053 Uiso 1 1 calc R . .
H18C H 0.6663 0.0266 0.3265 0.053 Uiso 1 1 calc R . .
C19 C 0.3537(6) -0.0793(4) 0.3693(3) 0.0384(11) Uani 1 1 d . . .
H19A H 0.4172 -0.0967 0.4205 0.058 Uiso 1 1 calc R . .
H19B H 0.3418 -0.1393 0.3164 0.058 Uiso 1 1 calc R . .
H19C H 0.2351 -0.0856 0.3725 0.058 Uiso 1 1 calc R . .
C20 C 0.2997(5) -0.0120(3) 0.1720(2) 0.0240(9) Uani 1 1 d . . .
H20A H 0.2449 0.0231 0.1274 0.029 Uiso 1 1 calc R . .
C21 C 0.1575(5) -0.1390(4) 0.1571(3) 0.0348(10) Uani 1 1 d . . .
H21A H 0.1374 -0.1916 0.0994 0.052 Uiso 1 1 calc R . .
H21B H 0.0462 -0.1299 0.1608 0.052 Uiso 1 1 calc R . .
H21C H 0.1976 -0.1771 0.2017 0.052 Uiso 1 1 calc R . .
C22 C 0.4627(5) -0.0225(4) 0.1479(3) 0.0367(11) Uani 1 1 d . . .
H22C H 0.4235 -0.0857 0.0922 0.055 Uiso 1 1 calc R . .
H22D H 0.5332 -0.0459 0.1933 0.055 Uiso 1 1 calc R . .
H22A H 0.5357 0.0572 0.1428 0.055 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'
Cr Cr 0.3209 0.6236 '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 Cr1 N2 75.80(11) . . ?
N1 Cr1 Cl1 103.63(9) . . ?
N2 Cr1 Cl1 179.34(10) . . ?
N1 Cr1 Cl2 163.58(8) . . ?
N2 Cr1 Cl2 87.82(9) . . ?
Cl1 Cr1 Cl2 92.75(4) . . ?
N1 Cr1 P1 92.92(9) . . ?
N2 Cr1 P1 84.66(8) . . ?
Cl1 Cr1 P1 95.72(4) . . ?
Cl2 Cr1 P1 84.32(4) . . ?
N1 Cr1 P2 96.26(9) . . ?
N2 Cr1 P2 84.03(8) . . ?
Cl1 Cr1 P2 95.71(4) . . ?
Cl2 Cr1 P2 82.91(4) . . ?
P1 Cr1 P2 163.23(4) . . ?
N1 Cr1 Si1 36.09(8) . . ?
N2 Cr1 Si1 39.74(9) . . ?
Cl1 Cr1 Si1 139.69(5) . . ?
Cl2 Cr1 Si1 127.56(4) . . ?
P1 Cr1 Si1 89.71(4) . . ?
P2 Cr1 Si1 89.49(4) . . ?
N1 Si1 N2 93.58(14) . . ?
N1 Si1 C6 120.50(16) . . ?
N2 Si1 C6 112.06(16) . . ?
N1 Si1 C5 118.97(17) . . ?
N2 Si1 C5 112.30(16) . . ?
C6 Si1 C5 99.96(18) . . ?
N1 Si1 Cr1 45.11(10) . . ?
N2 Si1 Cr1 48.50(9) . . ?
C6 Si1 Cr1 131.75(14) . . ?
C5 Si1 Cr1 127.84(14) . . ?
C12 P1 C9 109.89(18) . . ?
C12 P1 C8 103.86(18) . . ?
C9 P1 C8 106.22(17) . . ?
C12 P1 Cr1 120.60(13) . . ?
C9 P1 Cr1 115.25(13) . . ?
C8 P1 Cr1 98.57(12) . . ?
C20 P2 C16 103.73(17) . . ?
C20 P2 C17 110.51(18) . . ?
C16 P2 C17 104.65(18) . . ?
C20 P2 Cr1 117.86(13) . . ?
C16 P2 Cr1 98.94(12) . . ?
C17 P2 Cr1 118.22(13) . . ?
C1 N1 Si1 121.6(2) . . ?
C1 N1 Cr1 139.6(2) . . ?
Si1 N1 Cr1 98.80(14) . . ?
C7 N2 C15 105.6(3) . . ?
C7 N2 Si1 116.7(2) . . ?
C15 N2 Si1 118.4(2) . . ?
C7 N2 Cr1 111.7(2) . . ?
C15 N2 Cr1 112.3(2) . . ?
Si1 N2 Cr1 91.76(12) . . ?
N1 C1 C3 111.5(3) . . ?
N1 C1 C2 111.6(3) . . ?
C3 C1 C2 107.1(3) . . ?
N1 C1 C4 112.2(3) . . ?
C3 C1 C4 106.8(3) . . ?
C2 C1 C4 107.4(3) . . ?
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 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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 115.6(3) . . ?
N2 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 P1 111.2(2) . . ?
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 111.0(3) . . ?
C11 C9 P1 110.5(2) . . ?
C10 C9 P1 118.8(3) . . ?
C11 C9 H9A 105.1 . . ?
C10 C9 H9A 105.1 . . ?
P1 C9 H9A 105.1 . . ?
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 . . ?
C14 C12 C13 110.4(3) . . ?
C14 C12 P1 115.3(3) . . ?
C13 C12 P1 114.1(3) . . ?
C14 C12 H12A 105.3 . . ?
C13 C12 H12A 105.3 . . ?
P1 C12 H12A 105.3 . . ?
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 116.2(3) . . ?
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 111.9(2) . . ?
C15 C16 H16A 109.2 . . ?
P2 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
P2 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C19 110.8(3) . . ?
C18 C17 P2 112.4(3) . . ?
C19 C17 P2 117.0(3) . . ?
C18 C17 H17A 105.1 . . ?
C19 C17 H17A 105.1 . . ?
P2 C17 H17A 105.1 . . ?
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 . . ?
C21 C20 C22 111.6(3) . . ?
C21 C20 P2 118.4(3) . . ?
C22 C20 P2 112.0(3) . . ?
C21 C20 H20A 104.5 . . ?
C22 C20 H20A 104.5 . . ?
P2 C20 H20A 104.5 . . ?
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 H22C 109.5 . . ?
C20 C22 H22D 109.5 . . ?
H22C C22 H22D 109.5 . . ?
C20 C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22D C22 H22A 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
Cr1 N1 2.044(3) . ?
Cr1 N2 2.136(3) . ?
Cr1 Cl1 2.3025(17) . ?
Cr1 Cl2 2.3890(18) . ?
Cr1 P1 2.4592(18) . ?
Cr1 P2 2.4836(18) . ?
Cr1 Si1 2.8508(18) . ?
Si1 N1 1.699(3) . ?
Si1 N2 1.823(3) . ?
Si1 C6 1.873(4) . ?
Si1 C5 1.878(4) . ?
P1 C12 1.838(4) . ?
P1 C9 1.846(4) . ?
P1 C8 1.847(4) . ?
P2 C20 1.831(4) . ?
P2 C16 1.841(4) . ?
P2 C17 1.848(4) . ?
N1 C1 1.484(5) . ?
N2 C7 1.497(4) . ?
N2 C15 1.499(4) . ?
C1 C3 1.535(5) . ?
C1 C2 1.537(5) . ?
C1 C4 1.540(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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 1.520(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.522(5) . ?
C9 C10 1.526(5) . ?
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 C14 1.528(5) . ?
C12 C13 1.537(5) . ?
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 1.526(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(5) . ?
C17 C19 1.535(5) . ?
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 C21 1.528(5) . ?
C20 C22 1.532(5) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22A 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
N2 Cr1 Si1 N1 177.34(19) . . . . ?
Cl1 Cr1 Si1 N1 -3.16(15) . . . . ?
Cl2 Cr1 Si1 N1 177.96(14) . . . . ?
P1 Cr1 Si1 N1 95.36(14) . . . . ?
P2 Cr1 Si1 N1 -101.39(14) . . . . ?
N1 Cr1 Si1 N2 -177.34(19) . . . . ?
Cl1 Cr1 Si1 N2 179.50(13) . . . . ?
Cl2 Cr1 Si1 N2 0.62(13) . . . . ?
P1 Cr1 Si1 N2 -81.98(12) . . . . ?
P2 Cr1 Si1 N2 81.27(12) . . . . ?
N1 Cr1 Si1 C6 -94.1(2) . . . . ?
N2 Cr1 Si1 C6 83.3(2) . . . . ?
Cl1 Cr1 Si1 C6 -97.23(18) . . . . ?
Cl2 Cr1 Si1 C6 83.88(18) . . . . ?
P1 Cr1 Si1 C6 1.28(18) . . . . ?
P2 Cr1 Si1 C6 164.53(17) . . . . ?
N1 Cr1 Si1 C5 95.3(2) . . . . ?
N2 Cr1 Si1 C5 -87.4(2) . . . . ?
Cl1 Cr1 Si1 C5 92.12(18) . . . . ?
Cl2 Cr1 Si1 C5 -86.77(17) . . . . ?
P1 Cr1 Si1 C5 -169.36(17) . . . . ?
P2 Cr1 Si1 C5 -6.12(17) . . . . ?
N1 Cr1 P1 C12 -172.25(17) . . . . ?
N2 Cr1 P1 C12 112.31(17) . . . . ?
Cl1 Cr1 P1 C12 -68.23(16) . . . . ?
Cl2 Cr1 P1 C12 23.98(15) . . . . ?
P2 Cr1 P1 C12 64.5(2) . . . . ?
Si1 Cr1 P1 C12 151.79(15) . . . . ?
N1 Cr1 P1 C9 -36.53(16) . . . . ?
N2 Cr1 P1 C9 -111.97(15) . . . . ?
Cl1 Cr1 P1 C9 67.49(13) . . . . ?
Cl2 Cr1 P1 C9 159.70(13) . . . . ?
P2 Cr1 P1 C9 -159.75(17) . . . . ?
Si1 Cr1 P1 C9 -72.49(14) . . . . ?
N1 Cr1 P1 C8 76.00(15) . . . . ?
N2 Cr1 P1 C8 0.57(15) . . . . ?
Cl1 Cr1 P1 C8 -179.97(13) . . . . ?
Cl2 Cr1 P1 C8 -87.77(13) . . . . ?
P2 Cr1 P1 C8 -47.2(2) . . . . ?
Si1 Cr1 P1 C8 40.04(13) . . . . ?
N1 Cr1 P2 C20 32.31(16) . . . . ?
N2 Cr1 P2 C20 107.27(16) . . . . ?
Cl1 Cr1 P2 C20 -72.12(14) . . . . ?
Cl2 Cr1 P2 C20 -164.20(14) . . . . ?
P1 Cr1 P2 C20 155.11(17) . . . . ?
Si1 Cr1 P2 C20 67.83(14) . . . . ?
N1 Cr1 P2 C16 -78.48(15) . . . . ?
N2 Cr1 P2 C16 -3.52(15) . . . . ?
Cl1 Cr1 P2 C16 177.09(13) . . . . ?
Cl2 Cr1 P2 C16 85.02(13) . . . . ?
P1 Cr1 P2 C16 44.3(2) . . . . ?
Si1 Cr1 P2 C16 -42.96(13) . . . . ?
N1 Cr1 P2 C17 169.50(16) . . . . ?
N2 Cr1 P2 C17 -115.55(17) . . . . ?
Cl1 Cr1 P2 C17 65.06(15) . . . . ?
Cl2 Cr1 P2 C17 -27.01(15) . . . . ?
P1 Cr1 P2 C17 -67.7(2) . . . . ?
Si1 Cr1 P2 C17 -154.99(14) . . . . ?
N2 Si1 N1 C1 -179.3(3) . . . . ?
C6 Si1 N1 C1 -61.0(3) . . . . ?
C5 Si1 N1 C1 62.7(3) . . . . ?
Cr1 Si1 N1 C1 178.7(3) . . . . ?
N2 Si1 N1 Cr1 1.99(14) . . . . ?
C6 Si1 N1 Cr1 120.26(18) . . . . ?
C5 Si1 N1 Cr1 -115.99(18) . . . . ?
N2 Cr1 N1 C1 179.9(4) . . . . ?
Cl1 Cr1 N1 C1 -0.4(4) . . . . ?
Cl2 Cr1 N1 C1 175.9(2) . . . . ?
P1 Cr1 N1 C1 96.2(3) . . . . ?
P2 Cr1 N1 C1 -97.9(3) . . . . ?
Si1 Cr1 N1 C1 -178.3(4) . . . . ?
N2 Cr1 N1 Si1 -1.75(12) . . . . ?
Cl1 Cr1 N1 Si1 177.90(10) . . . . ?
Cl2 Cr1 N1 Si1 -5.7(4) . . . . ?
P1 Cr1 N1 Si1 -85.49(12) . . . . ?
P2 Cr1 N1 Si1 80.45(12) . . . . ?
N1 Si1 N2 C7 113.6(2) . . . . ?
C6 Si1 N2 C7 -11.4(3) . . . . ?
C5 Si1 N2 C7 -123.0(2) . . . . ?
Cr1 Si1 N2 C7 115.5(3) . . . . ?
N1 Si1 N2 C15 -118.5(2) . . . . ?
C6 Si1 N2 C15 116.5(3) . . . . ?
C5 Si1 N2 C15 4.9(3) . . . . ?
Cr1 Si1 N2 C15 -116.6(3) . . . . ?
N1 Si1 N2 Cr1 -1.89(13) . . . . ?
C6 Si1 N2 Cr1 -126.92(15) . . . . ?
C5 Si1 N2 Cr1 121.49(16) . . . . ?
N1 Cr1 N2 C7 -118.1(2) . . . . ?
Cl1 Cr1 N2 C7 -149(8) . . . . ?
Cl2 Cr1 N2 C7 60.8(2) . . . . ?
P1 Cr1 N2 C7 -23.7(2) . . . . ?
P2 Cr1 N2 C7 143.9(2) . . . . ?
Si1 Cr1 N2 C7 -119.7(3) . . . . ?
N1 Cr1 N2 C15 123.4(2) . . . . ?
Cl1 Cr1 N2 C15 93(8) . . . . ?
Cl2 Cr1 N2 C15 -57.7(2) . . . . ?
P1 Cr1 N2 C15 -142.2(2) . . . . ?
P2 Cr1 N2 C15 25.4(2) . . . . ?
Si1 Cr1 N2 C15 121.8(3) . . . . ?
N1 Cr1 N2 Si1 1.61(11) . . . . ?
Cl1 Cr1 N2 Si1 -29(8) . . . . ?
Cl2 Cr1 N2 Si1 -179.51(10) . . . . ?
P1 Cr1 N2 Si1 96.00(10) . . . . ?
P2 Cr1 N2 Si1 -96.41(10) . . . . ?
Si1 N1 C1 C3 -76.2(3) . . . . ?
Cr1 N1 C1 C3 101.9(4) . . . . ?
Si1 N1 C1 C2 43.5(4) . . . . ?
Cr1 N1 C1 C2 -138.4(3) . . . . ?
Si1 N1 C1 C4 164.1(3) . . . . ?
Cr1 N1 C1 C4 -17.8(5) . . . . ?
C15 N2 C7 C8 169.8(3) . . . . ?
Si1 N2 C7 C8 -56.3(4) . . . . ?
Cr1 N2 C7 C8 47.5(4) . . . . ?
N2 C7 C8 P1 -46.6(4) . . . . ?
C12 P1 C8 C7 -102.4(3) . . . . ?
C9 P1 C8 C7 141.7(3) . . . . ?
Cr1 P1 C8 C7 22.2(3) . . . . ?
C12 P1 C9 C11 56.7(3) . . . . ?
C8 P1 C9 C11 168.4(3) . . . . ?
Cr1 P1 C9 C11 -83.6(3) . . . . ?
C12 P1 C9 C10 -73.3(3) . . . . ?
C8 P1 C9 C10 38.5(4) . . . . ?
Cr1 P1 C9 C10 146.5(3) . . . . ?
C9 P1 C12 C14 46.3(3) . . . . ?
C8 P1 C12 C14 -66.9(3) . . . . ?
Cr1 P1 C12 C14 -175.9(2) . . . . ?
C9 P1 C12 C13 -83.1(3) . . . . ?
C8 P1 C12 C13 163.6(3) . . . . ?
Cr1 P1 C12 C13 54.7(3) . . . . ?
C7 N2 C15 C16 -168.9(3) . . . . ?
Si1 N2 C15 C16 58.1(4) . . . . ?
Cr1 N2 C15 C16 -46.9(4) . . . . ?
N2 C15 C16 P2 42.9(4) . . . . ?
C20 P2 C16 C15 -139.7(3) . . . . ?
C17 P2 C16 C15 104.4(3) . . . . ?
Cr1 P2 C16 C15 -18.0(3) . . . . ?
C20 P2 C17 C18 81.0(3) . . . . ?
C16 P2 C17 C18 -167.9(3) . . . . ?
Cr1 P2 C17 C18 -59.0(3) . . . . ?
C20 P2 C17 C19 -48.9(4) . . . . ?
C16 P2 C17 C19 62.2(3) . . . . ?
Cr1 P2 C17 C19 171.0(3) . . . . ?
C16 P2 C20 C21 -49.8(3) . . . . ?
C17 P2 C20 C21 61.9(3) . . . . ?
Cr1 P2 C20 C21 -157.9(2) . . . . ?
C16 P2 C20 C22 178.3(3) . . . . ?
C17 P2 C20 C22 -70.1(3) . . . . ?
Cr1 P2 C20 C22 70.2(3) . . . . ?
