#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008717.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_7008717
loop_
_publ_author_name
'Haftbaradaran, Farzad'
'Mund, Garry'
'Batchelor, Raymond J.'
'Britten, James F.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Synthesis of mixed-donor amido/amino/siloxo ligands from symmetrical
 diamidosilylether ligands via a retro-Brook rearrangement and their
 chromium(ii) complexes
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2343
_journal_paper_doi               10.1039/b506322a
_journal_year                    2005
_chemical_formula_moiety         'C44 H68 Cr2 N4 O2 Si4'
_chemical_formula_sum            'C44 H68 Cr2 N4 O2 Si4'
_chemical_formula_weight         901.39
_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
_cell_angle_alpha                105.800(18)
_cell_angle_beta                 95.03(2)
_cell_angle_gamma                103.31(2)
_cell_formula_units_Z            2
_cell_length_a                   11.349(3)
_cell_length_b                   11.513(3)
_cell_length_c                   20.346(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     2457.0(11)
_computing_cell_refinement       'Cad4 Express, (Straver, 1992)'
_computing_data_collection       'Cad4 Express, (Straver, 1992)'
_computing_data_reduction        'RC93 (Watkin, Prout & Lilley, 1994)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6917
_diffrn_reflns_theta_full        22.997
_diffrn_reflns_theta_max         22.997
_diffrn_reflns_theta_min         2.104
_diffrn_standards_decay_%        1.10
_diffrn_standards_interval_count 35
_diffrn_standards_interval_time  200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Azimutal absorption correction (North et al, 1968)
;
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   2.3920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000203
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
p=P(6)*max(Fo²,0) + (1-P(6))Fc²
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.100E-01 0.00 0.00 0.00 0.00 1.00
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0557
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0520
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2974
_reflns_number_total             6892
_reflns_threshold_expression     I>2.50u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.084(2)
_cod_data_source_file            b506322a.txt
_cod_data_source_block           Me3PhNONCr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7008717
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cr1 Cr 0.38377(13) 0.98438(13) 0.24857(7) 0.0419 1.0000 Uani . . . . . .
Cr2 Cr 0.24048(12) 1.10748(13) 0.25199(7) 0.0418 1.0000 Uani . . . . . .
Si1 Si 0.4174(3) 0.7951(3) 0.30205(16) 0.0597 1.0000 Uani . . . . . .
Si2 Si 0.4041(2) 1.0791(2) 0.39171(14) 0.0464 1.0000 Uani . . . . . .
Si3 Si 0.2170(2) 1.0040(3) 0.10772(14) 0.0480 1.0000 Uani . . . . . .
Si4 Si -0.0049(2) 1.0574(3) 0.19615(15) 0.0660 1.0000 Uani . . . . . .
O1 O 0.4126(6) 0.9415(5) 0.3426(3) 0.0602 1.0000 Uani . . . . . .
O2 O 0.1117(5) 1.0189(5) 0.1587(3) 0.0558 1.0000 Uani . . . . . .
N1 N 0.3951(5) 1.1500(6) 0.3278(3) 0.0354 1.0000 Uani . . . . . .
N2 N 0.3439(6) 1.0658(6) 0.1725(3) 0.0382 1.0000 Uani . . . . . .
N3 N 0.3724(6) 0.7997(6) 0.2224(4) 0.0429 1.0000 Uani . . . . . .
N4 N 0.0736(6) 1.1165(6) 0.2765(4) 0.0436 1.0000 Uani . . . . . .
C1 C 0.3161(10) 0.6794(8) 0.3336(5) 0.0929 1.0000 Uani . . . . . .
C2 C 0.5758(9) 0.7911(10) 0.3256(6) 0.1065 1.0000 Uani . . . . . .
C3 C 0.5417(8) 1.1508(8) 0.4572(5) 0.0736 1.0000 Uani . . . . . .
C4 C 0.2683(8) 1.0564(10) 0.4349(5) 0.0859 1.0000 Uani . . . . . .
C5 C 0.2105(9) 1.0967(9) 0.0476(5) 0.0772 1.0000 Uani . . . . . .
C6 C 0.1866(8) 0.8393(8) 0.0568(5) 0.0677 1.0000 Uani . . . . . .
C7 C -0.1355(9) 0.9172(10) 0.1757(5) 0.1109 1.0000 Uani . . . . . .
C8 C -0.0550(9) 1.1672(11) 0.1558(5) 0.1055 1.0000 Uani . . . . . .
C11 C 0.4907(8) 1.2702(8) 0.3436(4) 0.042(2) 1.0000 Uiso . . . . . .
C12 C 0.4672(8) 1.3795(8) 0.3807(4) 0.043(2) 1.0000 Uiso . . . . . .
C13 C 0.5591(8) 1.4925(9) 0.3976(5) 0.062(3) 1.0000 Uiso . . . . . .
C14 C 0.6710(9) 1.4929(9) 0.3777(5) 0.070(3) 1.0000 Uiso . . . . . .
C15 C 0.6964(8) 1.3856(8) 0.3437(5) 0.060(3) 1.0000 Uiso . . . . . .
C16 C 0.6079(8) 1.2704(8) 0.3262(4) 0.048(3) 1.0000 Uiso . . . . . .
C21 C 0.4433(7) 1.1545(8) 0.1578(4) 0.040(2) 1.0000 Uiso . . . . . .
C22 C 0.4496(8) 1.2843(8) 0.1762(4) 0.048(3) 1.0000 Uiso . . . . . .
C23 C 0.5501(8) 1.3674(9) 0.1640(5) 0.065(3) 1.0000 Uiso . . . . . .
C24 C 0.6381(9) 1.3219(10) 0.1323(5) 0.069(3) 1.0000 Uiso . . . . . .
C25 C 0.6296(8) 1.1976(9) 0.1099(5) 0.061(3) 1.0000 Uiso . . . . . .
C26 C 0.5324(8) 1.1117(8) 0.1219(4) 0.045(2) 1.0000 Uiso . . . . . .
C31 C 0.3226(8) 0.6902(8) 0.1651(5) 0.048(2) 1.0000 Uiso . . . . . .
C32 C 0.3971(8) 0.6342(8) 0.1211(5) 0.053(3) 1.0000 Uiso . . . . . .
C33 C 0.3453(9) 0.5288(9) 0.0654(5) 0.068(3) 1.0000 Uiso . . . . . .
C34 C 0.2210(9) 0.4760(9) 0.0521(5) 0.067(3) 1.0000 Uiso . . . . . .
C35 C 0.1482(9) 0.5275(9) 0.0938(5) 0.068(3) 1.0000 Uiso . . . . . .
C36 C 0.1947(9) 0.6322(9) 0.1496(5) 0.060(3) 1.0000 Uiso . . . . . .
C41 C 0.0191(7) 1.1560(8) 0.3366(5) 0.043(2) 1.0000 Uiso . . . . . .
C42 C 0.0154(7) 1.2807(8) 0.3615(5) 0.046(2) 1.0000 Uiso . . . . . .
C43 C -0.0320(8) 1.3207(8) 0.4222(5) 0.055(3) 1.0000 Uiso . . . . . .
C44 C -0.0745(8) 1.2397(9) 0.4586(5) 0.061(3) 1.0000 Uiso . . . . . .
C45 C -0.0738(8) 1.1172(9) 0.4334(5) 0.064(3) 1.0000 Uiso . . . . . .
C46 C -0.0273(8) 1.0730(8) 0.3732(5) 0.053(3) 1.0000 Uiso . . . . . .
C121 C 0.3476(8) 1.3823(8) 0.4061(5) 0.064(3) 1.0000 Uiso . . . . . .
C141 C 0.7720(10) 1.6176(9) 0.3993(6) 0.106(4) 1.0000 Uiso . . . . . .
C161 C 0.6483(8) 1.1552(7) 0.2929(5) 0.058(3) 1.0000 Uiso . . . . . .
C221 C 0.3511(8) 1.3389(8) 0.2091(5) 0.058(3) 1.0000 Uiso . . . . . .
C241 C 0.7488(10) 1.4183(10) 0.1208(6) 0.115(4) 1.0000 Uiso . . . . . .
C261 C 0.5279(8) 0.9753(7) 0.0969(5) 0.062(3) 1.0000 Uiso . . . . . .
C321 C 0.5345(8) 0.6890(8) 0.1328(5) 0.073(3) 1.0000 Uiso . . . . . .
C341 C 0.1672(10) 0.3634(10) -0.0120(6) 0.112(4) 1.0000 Uiso . . . . . .
C361 C 0.1095(9) 0.6870(9) 0.1938(5) 0.091(4) 1.0000 Uiso . . . . . .
C421 C 0.0558(8) 1.3725(8) 0.3227(5) 0.065(3) 1.0000 Uiso . . . . . .
C441 C -0.1220(9) 1.2875(9) 0.5259(5) 0.095(4) 1.0000 Uiso . . . . . .
C461 C -0.0351(9) 0.9362(8) 0.3491(5) 0.079(3) 1.0000 Uiso . . . . . .
H11 H 0.3213 0.5978 0.3097 0.130(9) 1.0000 Uiso R . . . . .
H12 H 0.3421 0.6964 0.3818 0.130(9) 1.0000 Uiso R . . . . .
H13 H 0.2344 0.6844 0.3257 0.130(9) 1.0000 Uiso R . . . . .
H21 H 0.5841 0.7098 0.3044 0.155(9) 1.0000 Uiso R . . . . .
H22 H 0.5942 0.8104 0.3747 0.155(9) 1.0000 Uiso R . . . . .
H23 H 0.6298 0.8508 0.3108 0.155(9) 1.0000 Uiso R . . . . .
H31 H 0.5365 1.2294 0.4853 0.107(9) 1.0000 Uiso R . . . . .
H32 H 0.6119 1.1620 0.4351 0.107(9) 1.0000 Uiso R . . . . .
H33 H 0.5476 1.0975 0.4850 0.107(9) 1.0000 Uiso R . . . . .
H41 H 0.2633 1.1352 0.4631 0.127(9) 1.0000 Uiso R . . . . .
H42 H 0.2755 1.0036 0.4629 0.127(9) 1.0000 Uiso R . . . . .
H43 H 0.1966 1.0187 0.4011 0.127(9) 1.0000 Uiso R . . . . .
H51 H 0.2712 1.0872 0.0187 0.112(9) 1.0000 Uiso R . . . . .
H52 H 0.2251 1.1825 0.0730 0.112(9) 1.0000 Uiso R . . . . .
H53 H 0.1316 1.0686 0.0195 0.112(9) 1.0000 Uiso R . . . . .
H61 H 0.2470 0.8305 0.0276 0.097(9) 1.0000 Uiso R . . . . .
H62 H 0.1075 0.8116 0.0293 0.097(9) 1.0000 Uiso R . . . . .
H63 H 0.1905 0.7901 0.0872 0.097(9) 1.0000 Uiso R . . . . .
H71 H -0.2022 0.9390 0.1968 0.128(9) 1.0000 Uiso R . . . . .
H72 H -0.1604 0.8857 0.1268 0.128(9) 1.0000 Uiso R . . . . .
H73 H -0.1121 0.8552 0.1922 0.128(9) 1.0000 Uiso R . . . . .
H81 H -0.1209 1.1964 0.1747 0.141(9) 1.0000 Uiso R . . . . .
H82 H 0.0129 1.2428 0.1630 0.141(9) 1.0000 Uiso R . . . . .
H83 H -0.0792 1.1325 0.1066 0.141(9) 1.0000 Uiso R . . . . .
H131 H 0.5424 1.5686 0.4222 0.115(13) 1.0000 Uiso R . . . . .
H151 H 0.7755 1.3880 0.3308 0.116(13) 1.0000 Uiso R . . . . .
H231 H 0.5547 1.4547 0.1771 0.119(13) 1.0000 Uiso R . . . . .
H251 H 0.6902 1.1689 0.0852 0.116(13) 1.0000 Uiso R . . . . .
H331 H 0.3973 0.4928 0.0362 0.124(13) 1.0000 Uiso R . . . . .
H351 H 0.0620 0.4892 0.0844 0.123(13) 1.0000 Uiso R . . . . .
H431 H -0.0349 1.4057 0.4386 0.108(13) 1.0000 Uiso R . . . . .
H451 H -0.1057 1.0604 0.4580 0.117(13) 1.0000 Uiso R . . . . .
H1211 H 0.3489 1.4658 0.4305 0.105(6) 1.0000 Uiso R . . . . .
H1212 H 0.3350 1.3318 0.4362 0.105(6) 1.0000 Uiso R . . . . .
H1213 H 0.2829 1.3502 0.3678 0.105(6) 1.0000 Uiso R . . . . .
H1411 H 0.8447 1.6046 0.3826 0.148(6) 1.0000 Uiso R . . . . .
H1412 H 0.7875 1.6511 0.4481 0.148(6) 1.0000 Uiso R . . . . .
H1413 H 0.7437 1.6746 0.3797 0.148(6) 1.0000 Uiso R . . . . .
H1611 H 0.7309 1.1783 0.2861 0.096(6) 1.0000 Uiso R . . . . .
H1612 H 0.6409 1.1028 0.3221 0.096(6) 1.0000 Uiso R . . . . .
H1613 H 0.5971 1.1109 0.2495 0.096(6) 1.0000 Uiso R . . . . .
H2211 H 0.3736 1.4273 0.2174 0.098(6) 1.0000 Uiso R . . . . .
H2212 H 0.3427 1.3212 0.2516 0.098(6) 1.0000 Uiso R . . . . .
H2213 H 0.2754 1.3032 0.1784 0.098(6) 1.0000 Uiso R . . . . .
H2411 H 0.8023 1.3735 0.0989 0.156(6) 1.0000 Uiso R . . . . .
H2412 H 0.7906 1.4768 0.1634 0.156(6) 1.0000 Uiso R . . . . .
H2413 H 0.7201 1.4612 0.0913 0.156(6) 1.0000 Uiso R . . . . .
H2611 H 0.5964 0.9652 0.0745 0.102(6) 1.0000 Uiso R . . . . .
H2612 H 0.5304 0.9433 0.1354 0.102(6) 1.0000 Uiso R . . . . .
H2613 H 0.4543 0.9309 0.0655 0.102(6) 1.0000 Uiso R . . . . .
H3211 H 0.5685 0.6390 0.0982 0.113(6) 1.0000 Uiso R . . . . .
H3212 H 0.5529 0.7721 0.1303 0.113(6) 1.0000 Uiso R . . . . .
H3213 H 0.5681 0.6885 0.1771 0.113(6) 1.0000 Uiso R . . . . .
H3411 H 0.0811 0.3384 -0.0136 0.153(6) 1.0000 Uiso R . . . . .
H3412 H 0.1847 0.3864 -0.0523 0.153(6) 1.0000 Uiso R . . . . .
H3413 H 0.2014 0.2966 -0.0097 0.153(6) 1.0000 Uiso R . . . . .
H3611 H 0.0274 0.6375 0.1768 0.129(6) 1.0000 Uiso R . . . . .
H3612 H 0.1157 0.7699 0.1925 0.129(6) 1.0000 Uiso R . . . . .
H3613 H 0.1317 0.6882 0.2402 0.129(6) 1.0000 Uiso R . . . . .
H4211 H 0.0473 1.4519 0.3477 0.105(6) 1.0000 Uiso R . . . . .
H4212 H 0.1390 1.3789 0.3173 0.105(6) 1.0000 Uiso R . . . . .
H4213 H 0.0058 1.3440 0.2786 0.105(6) 1.0000 Uiso R . . . . .
H4411 H -0.1485 1.2202 0.5445 0.132(6) 1.0000 Uiso R . . . . .
H4412 H -0.0578 1.3507 0.5580 0.132(6) 1.0000 Uiso R . . . . .
H4413 H -0.1887 1.3207 0.5172 0.132(6) 1.0000 Uiso R . . . . .
H4611 H -0.0696 0.8981 0.3818 0.120(6) 1.0000 Uiso R . . . . .
H4612 H 0.0447 0.9245 0.3461 0.120(6) 1.0000 Uiso R . . . . .
H4613 H -0.0855 0.8984 0.3053 0.120(6) 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cr 0.3209 0.6236 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cr2 . Cr1 . Si1 . 136.57(9) yes
Cr2 . Cr1 . Si2 . 81.55(8) yes
Si1 . Cr1 . Si2 . 73.55(9) yes
Cr2 . Cr1 . O1 . 111.47(17) yes
Si1 . Cr1 . O1 . 37.22(16) yes
Si2 . Cr1 . O1 . 36.36(16) yes
Cr2 . Cr1 . N1 . 55.41(17) yes
Si1 . Cr1 . N1 . 111.42(19) yes
Si2 . Cr1 . N1 . 38.09(18) yes
O1 . Cr1 . N1 . 74.2(2) yes
Cr2 . Cr1 . N2 . 55.45(17) yes
Si1 . Cr1 . N2 . 156.88(19) yes
Si2 . Cr1 . N2 . 129.11(19) yes
O1 . Cr1 . N2 . 165.3(2) yes
N1 . Cr1 . N2 . 91.6(2) yes
Cr2 . Cr1 . N3 . 135.4(2) yes
Si1 . Cr1 . N3 . 36.8(2) yes
Si2 . Cr1 . N3 . 109.4(2) yes
O1 . Cr1 . N3 . 73.6(2) yes
N1 . Cr1 . N3 . 147.4(3) yes
N2 . Cr1 . N3 . 120.1(3) yes
Cr1 . Cr2 . Si3 . 80.75(8) yes
Cr1 . Cr2 . Si4 . 134.31(9) yes
Si3 . Cr2 . Si4 . 72.18(9) yes
Cr1 . Cr2 . O2 . 105.78(16) yes
Si3 . Cr2 . O2 . 35.92(15) yes
Si4 . Cr2 . O2 . 36.89(15) yes
Cr1 . Cr2 . N1 . 55.52(17) yes
Si3 . Cr2 . N1 . 128.58(18) yes
Si4 . Cr2 . N1 . 158.35(19) yes
O2 . Cr2 . N1 . 161.2(2) yes
Cr1 . Cr2 . N2 . 54.96(18) yes
Si3 . Cr2 . N2 . 37.90(18) yes
Si4 . Cr2 . N2 . 109.94(19) yes
O2 . Cr2 . N2 . 73.8(2) yes
N1 . Cr2 . N2 . 91.3(3) yes
Cr1 . Cr2 . N4 . 142.2(2) yes
Si3 . Cr2 . N4 . 108.8(2) yes
Si4 . Cr2 . N4 . 36.6(2) yes
O2 . Cr2 . N4 . 73.2(2) yes
N1 . Cr2 . N4 . 122.2(3) yes
N2 . Cr2 . N4 . 146.5(3) yes
Cr1 . Si1 . O1 . 49.8(2) yes
Cr1 . Si1 . N3 . 46.3(2) yes
O1 . Si1 . N3 . 95.3(3) yes
Cr1 . Si1 . C1 . 134.3(4) yes
O1 . Si1 . C1 . 111.5(4) yes
N3 . Si1 . C1 . 117.0(4) yes
Cr1 . Si1 . C2 . 117.2(4) yes
O1 . Si1 . C2 . 105.3(4) yes
N3 . Si1 . C2 . 118.7(4) yes
C1 . Si1 . C2 . 107.7(5) yes
Cr1 . Si2 . O1 . 49.3(2) yes
Cr1 . Si2 . N1 . 49.0(2) yes
O1 . Si2 . N1 . 98.0(3) yes
Cr1 . Si2 . C3 . 129.4(3) yes
O1 . Si2 . C3 . 109.5(4) yes
N1 . Si2 . C3 . 114.5(4) yes
Cr1 . Si2 . C4 . 121.0(3) yes
O1 . Si2 . C4 . 109.2(4) yes
N1 . Si2 . C4 . 115.7(4) yes
C3 . Si2 . C4 . 109.2(5) yes
Cr2 . Si3 . O2 . 49.0(2) yes
Cr2 . Si3 . N2 . 48.0(2) yes
O2 . Si3 . N2 . 96.9(3) yes
Cr2 . Si3 . C5 . 122.7(3) yes
O2 . Si3 . C5 . 110.6(4) yes
N2 . Si3 . C5 . 113.8(4) yes
Cr2 . Si3 . C6 . 128.6(3) yes
O2 . Si3 . C6 . 109.0(4) yes
N2 . Si3 . C6 . 117.6(4) yes
C5 . Si3 . C6 . 108.2(4) yes
Cr2 . Si4 . O2 . 50.0(2) yes
Cr2 . Si4 . N4 . 46.1(2) yes
O2 . Si4 . N4 . 95.7(3) yes
Cr2 . Si4 . C7 . 132.8(4) yes
O2 . Si4 . C7 . 109.4(4) yes
N4 . Si4 . C7 . 119.0(5) yes
Cr2 . Si4 . C8 . 119.5(4) yes
O2 . Si4 . C8 . 107.2(4) yes
N4 . Si4 . C8 . 117.5(4) yes
C7 . Si4 . C8 . 106.8(5) yes
Cr1 . O1 . Si1 . 93.0(3) yes
Cr1 . O1 . Si2 . 94.3(3) yes
Si1 . O1 . Si2 . 172.2(4) yes
Cr2 . O2 . Si4 . 93.1(3) yes
Cr2 . O2 . Si3 . 95.0(3) yes
Si4 . O2 . Si3 . 163.9(4) yes
Cr1 . N1 . Cr2 . 69.1(2) yes
Cr1 . N1 . Si2 . 92.9(3) yes
Cr2 . N1 . Si2 . 124.7(3) yes
Cr1 . N1 . C11 . 126.3(5) yes
Cr2 . N1 . C11 . 120.4(5) yes
Si2 . N1 . C11 . 112.5(5) yes
Cr2 . N2 . Cr1 . 69.6(2) yes
Cr2 . N2 . Si3 . 94.1(3) yes
Cr1 . N2 . Si3 . 124.6(3) yes
Cr2 . N2 . C21 . 125.6(5) yes
Cr1 . N2 . C21 . 118.1(5) yes
Si3 . N2 . C21 . 114.3(5) yes
Cr1 . N3 . Si1 . 96.9(3) yes
Cr1 . N3 . C31 . 138.9(6) yes
Si1 . N3 . C31 . 123.1(6) yes
Cr2 . N4 . Si4 . 97.3(3) yes
Cr2 . N4 . C41 . 139.0(6) yes
Si4 . N4 . C41 . 123.7(5) yes
Si1 . C1 . H11 . 109.203 no
Si1 . C1 . H12 . 109.183 no
H11 . C1 . H12 . 109.223 no
Si1 . C1 . H13 . 109.585 no
H11 . C1 . H13 . 109.791 no
H12 . C1 . H13 . 109.838 no
Si1 . C2 . H21 . 109.303 no
Si1 . C2 . H22 . 109.060 no
H21 . C2 . H22 . 109.261 no
Si1 . C2 . H23 . 109.443 no
H21 . C2 . H23 . 110.208 no
H22 . C2 . H23 . 109.546 no
Si2 . C3 . H31 . 109.379 no
Si2 . C3 . H32 . 109.428 no
H31 . C3 . H32 . 109.701 no
Si2 . C3 . H33 . 109.151 no
H31 . C3 . H33 . 109.632 no
H32 . C3 . H33 . 109.533 no
Si2 . C4 . H41 . 109.332 no
Si2 . C4 . H42 . 109.320 no
H41 . C4 . H42 . 109.498 no
Si2 . C4 . H43 . 109.547 no
H41 . C4 . H43 . 109.635 no
H42 . C4 . H43 . 109.495 no
Si3 . C5 . H51 . 109.616 no
Si3 . C5 . H52 . 109.613 no
H51 . C5 . H52 . 109.375 no
Si3 . C5 . H53 . 109.796 no
H51 . C5 . H53 . 109.131 no
H52 . C5 . H53 . 109.294 no
Si3 . C6 . H61 . 109.164 no
Si3 . C6 . H62 . 110.112 no
H61 . C6 . H62 . 109.484 no
Si3 . C6 . H63 . 109.305 no
H61 . C6 . H63 . 109.313 no
H62 . C6 . H63 . 109.446 no
Si4 . C7 . H71 . 109.565 no
Si4 . C7 . H72 . 108.970 no
H71 . C7 . H72 . 109.051 no
Si4 . C7 . H73 . 109.920 no
H71 . C7 . H73 . 109.665 no
H72 . C7 . H73 . 109.651 no
Si4 . C8 . H81 . 113.485 no
Si4 . C8 . H82 . 110.496 no
H81 . C8 . H82 . 105.850 no
Si4 . C8 . H83 . 112.790 no
H81 . C8 . H83 . 108.034 no
H82 . C8 . H83 . 105.664 no
N1 . C11 . C12 . 119.5(7) yes
N1 . C11 . C16 . 119.8(7) yes
C12 . C11 . C16 . 120.4(8) yes
C11 . C12 . C13 . 119.4(8) yes
C11 . C12 . C121 . 122.5(8) yes
C13 . C12 . C121 . 118.1(8) yes
C12 . C13 . C14 . 119.8(9) yes
C12 . C13 . H131 . 119.634 no
C14 . C13 . H131 . 120.571 no
C13 . C14 . C15 . 121.1(10) yes
C13 . C14 . C141 . 118.7(9) yes
C15 . C14 . C141 . 120.0(9) yes
C14 . C15 . C16 . 121.1(9) yes
C14 . C15 . H151 . 119.684 no
C16 . C15 . H151 . 119.224 no
C11 . C16 . C15 . 118.0(8) yes
C11 . C16 . C161 . 125.1(8) yes
C15 . C16 . C161 . 116.8(8) yes
N2 . C21 . C22 . 121.5(7) yes
N2 . C21 . C26 . 119.7(7) yes
C22 . C21 . C26 . 118.7(8) yes
C21 . C22 . C23 . 119.6(8) yes
C21 . C22 . C221 . 123.0(8) yes
C23 . C22 . C221 . 117.5(8) yes
C22 . C23 . C24 . 119.4(9) yes
C22 . C23 . H231 . 119.292 no
C24 . C23 . H231 . 121.334 no
C23 . C24 . C25 . 122.1(10) yes
C23 . C24 . C241 . 117.4(9) yes
C25 . C24 . C241 . 120.5(10) yes
C24 . C25 . C26 . 120.4(9) yes
C24 . C25 . H251 . 119.724 no
C26 . C25 . H251 . 119.823 no
C21 . C26 . C25 . 119.5(8) yes
C21 . C26 . C261 . 122.0(8) yes
C25 . C26 . C261 . 118.5(8) yes
N3 . C31 . C32 . 122.1(8) yes
N3 . C31 . C36 . 120.9(8) yes
C32 . C31 . C36 . 116.9(9) yes
C31 . C32 . C33 . 120.5(9) yes
C31 . C32 . C321 . 121.2(8) yes
C33 . C32 . C321 . 118.3(9) yes
C32 . C33 . C34 . 120.7(10) yes
C32 . C33 . H331 . 119.095 no
C34 . C33 . H331 . 120.236 no
C33 . C34 . C35 . 119.8(10) yes
C33 . C34 . C341 . 118.8(10) yes
C35 . C34 . C341 . 121.3(10) yes
C34 . C35 . C36 . 121.9(10) yes
C34 . C35 . H351 . 119.022 no
C36 . C35 . H351 . 119.026 no
C31 . C36 . C35 . 120.1(9) yes
C31 . C36 . C361 . 120.0(9) yes
C35 . C36 . C361 . 119.9(9) yes
N4 . C41 . C42 . 120.0(8) yes
N4 . C41 . C46 . 121.3(8) yes
C42 . C41 . C46 . 118.7(8) yes
C41 . C42 . C43 . 119.9(9) yes
C41 . C42 . C421 . 121.6(8) yes
C43 . C42 . C421 . 118.4(8) yes
C42 . C43 . C44 . 121.1(9) yes
C42 . C43 . H431 . 119.393 no
C44 . C43 . H431 . 119.555 no
C43 . C44 . C45 . 119.1(10) yes
C43 . C44 . C441 . 119.6(9) yes
C45 . C44 . C441 . 121.3(9) yes
C44 . C45 . C46 . 121.9(10) yes
C44 . C45 . H451 . 119.000 no
C46 . C45 . H451 . 119.063 no
C41 . C46 . C45 . 119.3(9) yes
C41 . C46 . C461 . 123.3(8) yes
C45 . C46 . C461 . 117.4(9) yes
C12 . C121 . H1211 . 109.975 no
C12 . C121 . H1212 . 109.100 no
H1211 . C121 . H1212 . 109.363 no
C12 . C121 . H1213 . 109.402 no
H1211 . C121 . H1213 . 109.582 no
H1212 . C121 . H1213 . 109.403 no
C14 . C141 . H1411 . 110.076 no
C14 . C141 . H1412 . 109.668 no
H1411 . C141 . H1412 . 110.077 no
C14 . C141 . H1413 . 108.279 no
H1411 . C141 . H1413 . 109.374 no
H1412 . C141 . H1413 . 109.336 no
C16 . C161 . H1611 . 110.055 no
C16 . C161 . H1612 . 109.186 no
H1611 . C161 . H1612 . 109.568 no
C16 . C161 . H1613 . 109.231 no
H1611 . C161 . H1613 . 109.598 no
H1612 . C161 . H1613 . 109.185 no
C22 . C221 . H2211 . 109.280 no
C22 . C221 . H2212 . 110.176 no
H2211 . C221 . H2212 . 109.349 no
C22 . C221 . H2213 . 109.135 no
H2211 . C221 . H2213 . 109.300 no
H2212 . C221 . H2213 . 109.584 no
C24 . C241 . H2411 . 107.851 no
C24 . C241 . H2412 . 110.730 no
H2411 . C241 . H2412 . 110.068 no
C24 . C241 . H2413 . 109.370 no
H2411 . C241 . H2413 . 109.208 no
H2412 . C241 . H2413 . 109.579 no
C26 . C261 . H2611 . 109.526 no
C26 . C261 . H2612 . 109.334 no
H2611 . C261 . H2612 . 109.279 no
C26 . C261 . H2613 . 109.651 no
H2611 . C261 . H2613 . 109.686 no
H2612 . C261 . H2613 . 109.350 no
C32 . C321 . H3211 . 108.972 no
C32 . C321 . H3212 . 110.089 no
H3211 . C321 . H3212 . 109.549 no
C32 . C321 . H3213 . 109.000 no
H3211 . C321 . H3213 . 109.385 no
H3212 . C321 . H3213 . 109.825 no
C34 . C341 . H3411 . 108.268 no
C34 . C341 . H3412 . 109.529 no
H3411 . C341 . H3412 . 109.603 no
C34 . C341 . H3413 . 110.053 no
H3411 . C341 . H3413 . 109.830 no
H3412 . C341 . H3413 . 109.537 no
C36 . C361 . H3611 . 109.656 no
C36 . C361 . H3612 . 109.488 no
H3611 . C361 . H3612 . 109.468 no
C36 . C361 . H3613 . 109.370 no
H3611 . C361 . H3613 . 109.413 no
H3612 . C361 . H3613 . 109.431 no
C42 . C421 . H4211 . 109.383 no
C42 . C421 . H4212 . 109.600 no
H4211 . C421 . H4212 . 109.654 no
C42 . C421 . H4213 . 108.788 no
H4211 . C421 . H4213 . 109.683 no
H4212 . C421 . H4213 . 109.715 no
C44 . C441 . H4411 . 109.390 no
C44 . C441 . H4412 . 109.126 no
H4411 . C441 . H4412 . 109.364 no
C44 . C441 . H4413 . 109.681 no
H4411 . C441 . H4413 . 109.456 no
H4412 . C441 . H4413 . 109.809 no
C46 . C461 . H4611 . 108.925 no
C46 . C461 . H4612 . 109.801 no
H4611 . C461 . H4612 . 108.919 no
C46 . C461 . H4613 . 110.045 no
H4611 . C461 . H4613 . 109.358 no
H4612 . C461 . H4613 . 109.769 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 . Cr2 . 2.384(2) yes
Cr1 . Si1 . 2.771(3) yes
Cr1 . Si2 . 2.786(3) yes
Cr1 . O1 . 2.119(6) yes
Cr1 . N1 . 2.104(6) yes
Cr1 . N2 . 2.083(7) yes
Cr1 . N3 . 2.016(6) yes
Cr2 . Si3 . 2.814(3) yes
Cr2 . Si4 . 2.780(3) yes
Cr2 . O2 . 2.133(6) yes
Cr2 . N1 . 2.102(6) yes
Cr2 . N2 . 2.095(6) yes
Cr2 . N4 . 2.019(6) yes
Si1 . O1 . 1.678(6) yes
Si1 . N3 . 1.674(7) yes
Si1 . C1 . 1.844(9) yes
Si1 . C2 . 1.834(10) yes
Si2 . O1 . 1.656(6) yes
Si2 . N1 . 1.721(7) yes
Si2 . C3 . 1.827(9) yes
Si2 . C4 . 1.842(8) yes
Si3 . O2 . 1.657(6) yes
Si3 . N2 . 1.733(7) yes
Si3 . C5 . 1.836(9) yes
Si3 . C6 . 1.831(8) yes
Si4 . O2 . 1.671(6) yes
Si4 . N4 . 1.671(7) yes
Si4 . C7 . 1.844(10) yes
Si4 . C8 . 1.847(10) yes
N1 . C11 . 1.483(9) yes
N2 . C21 . 1.449(9) yes
N3 . C31 . 1.423(10) yes
N4 . C41 . 1.428(10) yes
C1 . H11 . 0.951 no
C1 . H12 . 0.951 no
C1 . H13 . 0.945 no
C2 . H21 . 0.948 no
C2 . H22 . 0.955 no
C2 . H23 . 0.943 no
C3 . H31 . 0.948 no
C3 . H32 . 0.949 no
C3 . H33 . 0.950 no
C4 . H41 . 0.949 no
C4 . H42 . 0.951 no
C4 . H43 . 0.949 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.954 no
C6 . H61 . 0.951 no
C6 . H62 . 0.951 no
C6 . H63 . 0.950 no
C7 . H71 . 0.952 no
C7 . H72 . 0.953 no
C7 . H73 . 0.946 no
C8 . H81 . 0.957 no
C8 . H82 . 0.987 no
C8 . H83 . 0.959 no
C11 . C12 . 1.378(10) yes
C11 . C16 . 1.405(10) yes
C12 . C13 . 1.403(10) yes
C12 . C121 . 1.497(10) yes
C13 . C14 . 1.366(11) yes
C13 . H131 . 0.953 no
C14 . C15 . 1.349(11) yes
C14 . C141 . 1.542(12) yes
C15 . C16 . 1.401(10) yes
C15 . H151 . 0.954 no
C16 . C161 . 1.509(10) yes
C21 . C22 . 1.421(10) yes
C21 . C26 . 1.401(10) yes
C22 . C23 . 1.397(11) yes
C22 . C221 . 1.523(10) yes
C23 . C24 . 1.363(11) yes
C23 . H231 . 0.955 no
C24 . C25 . 1.357(11) yes
C24 . C241 . 1.555(12) yes
C25 . C26 . 1.390(11) yes
C25 . H251 . 0.954 no
C26 . C261 . 1.500(10) yes
C31 . C32 . 1.415(11) yes
C31 . C36 . 1.418(11) yes
C32 . C33 . 1.381(11) yes
C32 . C321 . 1.512(11) yes
C33 . C34 . 1.371(11) yes
C33 . H331 . 0.956 no
C34 . C35 . 1.353(11) yes
C34 . C341 . 1.526(12) yes
C35 . C36 . 1.370(11) yes
C35 . H351 . 0.954 no
C36 . C361 . 1.505(11) yes
C41 . C42 . 1.398(10) yes
C41 . C46 . 1.404(11) yes
C42 . C43 . 1.397(11) yes
C42 . C421 . 1.497(11) yes
C43 . C44 . 1.371(11) yes
C43 . H431 . 0.953 no
C44 . C45 . 1.364(11) yes
C44 . C441 . 1.525(12) yes
C45 . C46 . 1.392(11) yes
C45 . H451 . 0.954 no
C46 . C461 . 1.495(11) yes
C121 . H1211 . 0.950 no
C121 . H1212 . 0.951 no
C121 . H1213 . 0.949 no
C141 . H1411 . 0.947 no
C141 . H1412 . 0.946 no
C141 . H1413 . 0.954 no
C161 . H1611 . 0.947 no
C161 . H1612 . 0.951 no
C161 . H1613 . 0.952 no
C221 . H2211 . 0.953 no
C221 . H2212 . 0.949 no
C221 . H2213 . 0.949 no
C241 . H2411 . 0.949 no
C241 . H2412 . 0.945 no
C241 . H2413 . 0.955 no
C261 . H2611 . 0.949 no
C261 . H2612 . 0.953 no
C261 . H2613 . 0.948 no
C321 . H3211 . 0.951 no
C321 . H3212 . 0.948 no
C321 . H3213 . 0.949 no
C341 . H3411 . 0.948 no
C341 . H3412 . 0.951 no
C341 . H3413 . 0.948 no
C361 . H3611 . 0.951 no
C361 . H3612 . 0.949 no
C361 . H3613 . 0.951 no
C421 . H4211 . 0.949 no
C421 . H4212 . 0.948 no
C421 . H4213 . 0.948 no
C441 . H4411 . 0.952 no
C441 . H4412 . 0.949 no
C441 . H4413 . 0.947 no
C461 . H4611 . 0.956 no
C461 . H4612 . 0.951 no
C461 . H4613 . 0.946 no
