#------------------------------------------------------------------------------
#$Date: 2018-09-08 23:53:01 +0300 (Sat, 08 Sep 2018) $
#$Revision: 210590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/36/7103660.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_7103660
loop_
_publ_author_name
'MacAdams, Leonard A.'
'Buffone, Gerald P.'
'Incarvito, Christopher D.'
'Golen, James A.'
'Rheingold, Arnold L.'
'Theopold, Klaus H.'
_publ_section_title
;
 A stable alkyl hydride of a first row transition metal
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1164
_journal_page_last               1165
_journal_paper_doi               10.1039/b301943h
_journal_year                    2003
_chemical_formula_sum            'C46 H62 Cr2 N4 Si'
_chemical_formula_weight         803.09
_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                 106.0100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.33630(10)
_cell_length_b                   20.9724(3)
_cell_length_c                   17.6709(3)
_cell_measurement_reflns_used    5340
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.44
_cell_volume                     4394.52(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.539
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.539
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                6069
_reflns_number_total             7554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301943h.txt
_cod_data_source_block           len16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7103660
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
Cr1 Cr 0.96295(5) 0.14378(3) 0.26712(4) 0.0201(2) Uani 1 1 d . . .
Cr2 Cr 0.89820(5) 0.24021(3) 0.17277(4) 0.0202(2) Uani 1 1 d . . .
H1 H 1.022(3) 0.2103(19) 0.242(2) 0.014(10) Uiso 1 1 d . . .
H2 H 0.832(4) 0.189(3) 0.298(3) 0.041(15) Uiso 1 1 d . . .
H3 H 0.736(4) 0.185(2) 0.222(3) 0.023(11) Uiso 1 1 d . . .
Si1 Si 0.74571(10) 0.27761(6) 0.28869(7) 0.0271(3) Uani 1 1 d . . .
N1 N 0.9022(3) 0.06819(17) 0.3197(2) 0.0245(8) Uani 1 1 d . . .
N2 N 1.1037(3) 0.09218(17) 0.2724(2) 0.0227(8) Uani 1 1 d . . .
N3 N 0.7686(3) 0.24052(16) 0.0700(2) 0.0224(8) Uani 1 1 d . . .
N4 N 0.9708(3) 0.31435(17) 0.1277(2) 0.0244(8) Uani 1 1 d . . .
C1 C 0.7343(4) 0.0875(2) 0.3679(3) 0.0371(12) Uani 1 1 d . . .
C2 C 0.6169(5) 0.0839(3) 0.3519(4) 0.0530(16) Uani 1 1 d . . .
H2A H 0.5823 0.0997 0.3900 0.064 Uiso 1 1 calc R . .
C3 C 0.5495(4) 0.0584(3) 0.2831(4) 0.0593(18) Uani 1 1 d . . .
H3A H 0.4699 0.0575 0.2738 0.071 Uiso 1 1 calc R . .
C4 C 0.5982(4) 0.0345(3) 0.2285(4) 0.0550(17) Uani 1 1 d . . .
H4A H 0.5517 0.0164 0.1815 0.066 Uiso 1 1 calc R . .
C5 C 0.7143(4) 0.0361(2) 0.2400(3) 0.0353(11) Uani 1 1 d . . .
C6 C 0.7816(3) 0.0626(2) 0.3096(3) 0.0268(10) Uani 1 1 d . . .
C7 C 0.8041(4) 0.1168(3) 0.4418(3) 0.0432(13) Uani 1 1 d . . .
H7A H 0.7552 0.1310 0.4738 0.065 Uiso 1 1 calc R . .
H7B H 0.8450 0.1534 0.4290 0.065 Uiso 1 1 calc R . .
H7C H 0.8581 0.0853 0.4713 0.065 Uiso 1 1 calc R . .
C8 C 0.7671(4) 0.0100(3) 0.1787(3) 0.0439(13) Uani 1 1 d . . .
H8A H 0.8491 0.0153 0.1969 0.066 Uiso 1 1 calc R . .
H8B H 0.7376 0.0333 0.1292 0.066 Uiso 1 1 calc R . .
H8C H 0.7487 -0.0353 0.1703 0.066 Uiso 1 1 calc R . .
C9 C 0.9157(4) -0.0267(2) 0.4054(3) 0.0288(10) Uani 1 1 d . . .
H9A H 0.8351 -0.0179 0.3966 0.043 Uiso 1 1 calc R . .
H9B H 0.9536 -0.0250 0.4620 0.043 Uiso 1 1 calc R . .
H9C H 0.9255 -0.0691 0.3851 0.043 Uiso 1 1 calc R . .
C10 C 0.9669(3) 0.0231(2) 0.3629(2) 0.0218(9) Uani 1 1 d . . .
C11 C 1.0837(4) 0.0165(2) 0.3707(3) 0.0271(10) Uani 1 1 d . . .
H11A H 1.1249 -0.0105 0.4117 0.033 Uiso 1 1 calc R . .
C12 C 1.1450(3) 0.0458(2) 0.3240(3) 0.0265(10) Uani 1 1 d . . .
C13 C 1.2625(4) 0.0200(2) 0.3326(3) 0.0366(11) Uani 1 1 d . . .
H13A H 1.2975 0.0434 0.2974 0.055 Uiso 1 1 calc R . .
H13B H 1.2579 -0.0253 0.3187 0.055 Uiso 1 1 calc R . .
H13C H 1.3083 0.0252 0.3872 0.055 Uiso 1 1 calc R . .
C14 C 1.1329(4) 0.0722(2) 0.1427(3) 0.0324(10) Uani 1 1 d . . .
C15 C 1.1892(4) 0.0849(3) 0.0861(3) 0.0411(12) Uani 1 1 d . . .
H15A H 1.1688 0.0624 0.0375 0.049 Uiso 1 1 calc R . .
C16 C 1.2745(4) 0.1298(3) 0.0997(3) 0.0431(13) Uani 1 1 d . . .
H16A H 1.3122 0.1382 0.0606 0.052 Uiso 1 1 calc R . .
C17 C 1.3045(4) 0.1624(3) 0.1704(3) 0.0395(12) Uani 1 1 d . . .
H17A H 1.3636 0.1929 0.1793 0.047 Uiso 1 1 calc R . .
C18 C 1.2507(3) 0.1518(2) 0.2291(3) 0.0309(11) Uani 1 1 d . . .
C19 C 1.1635(3) 0.1059(2) 0.2142(3) 0.0254(9) Uani 1 1 d . . .
C20 C 1.0409(4) 0.0223(3) 0.1284(3) 0.0433(13) Uani 1 1 d . . .
H20A H 1.0112 0.0198 0.1743 0.065 Uiso 1 1 calc R . .
H20B H 1.0720 -0.0192 0.1198 0.065 Uiso 1 1 calc R . .
H20C H 0.9800 0.0340 0.0818 0.065 Uiso 1 1 calc R . .
C21 C 1.2836(4) 0.1900(3) 0.3040(3) 0.0392(12) Uani 1 1 d . . .
H21A H 1.3452 0.2191 0.3026 0.059 Uiso 1 1 calc R . .
H21B H 1.3086 0.1611 0.3490 0.059 Uiso 1 1 calc R . .
H21C H 1.2186 0.2147 0.3091 0.059 Uiso 1 1 calc R . .
C22 C 0.7745(4) 0.1377(2) 0.0041(3) 0.0296(10) Uani 1 1 d . . .
C23 C 0.7262(4) 0.0794(2) -0.0216(3) 0.0360(11) Uani 1 1 d . . .
H23A H 0.7639 0.0512 -0.0480 0.043 Uiso 1 1 calc R . .
C24 C 0.6247(4) 0.0608(2) -0.0098(3) 0.0407(12) Uani 1 1 d . . .
H24A H 0.5935 0.0203 -0.0278 0.049 Uiso 1 1 calc R . .
C25 C 0.5688(4) 0.1011(2) 0.0279(3) 0.0373(12) Uani 1 1 d . . .
H25A H 0.4982 0.0884 0.0347 0.045 Uiso 1 1 calc R . .
C26 C 0.6139(4) 0.1606(2) 0.0568(3) 0.0296(10) Uani 1 1 d . . .
C27 C 0.7169(3) 0.1796(2) 0.0434(2) 0.0251(9) Uani 1 1 d . . .
C28 C 0.8850(4) 0.1581(3) -0.0092(3) 0.0403(12) Uani 1 1 d . . .
H28A H 0.9131 0.1242 -0.0370 0.061 Uiso 1 1 calc R . .
H28B H 0.9401 0.1660 0.0417 0.061 Uiso 1 1 calc R . .
H28C H 0.8738 0.1971 -0.0408 0.061 Uiso 1 1 calc R . .
C29 C 0.5499(4) 0.2027(3) 0.0983(3) 0.0354(11) Uani 1 1 d . . .
H29A H 0.4809 0.1809 0.1013 0.053 Uiso 1 1 calc R . .
H29B H 0.5300 0.2426 0.0690 0.053 Uiso 1 1 calc R . .
H29C H 0.5969 0.2119 0.1516 0.053 Uiso 1 1 calc R . .
C30 C 0.6308(4) 0.2875(3) -0.0452(3) 0.0353(11) Uani 1 1 d . . .
H30A H 0.5957 0.2455 -0.0465 0.053 Uiso 1 1 calc R . .
H30B H 0.6500 0.2948 -0.0947 0.053 Uiso 1 1 calc R . .
H30C H 0.5779 0.3205 -0.0383 0.053 Uiso 1 1 calc R . .
C31 C 0.7374(3) 0.2903(2) 0.0232(2) 0.0249(9) Uani 1 1 d . . .
C32 C 0.7983(4) 0.3479(2) 0.0332(3) 0.0263(9) Uani 1 1 d . . .
H32A H 0.7593 0.3842 0.0071 0.032 Uiso 1 1 calc R . .
C33 C 0.9103(4) 0.3576(2) 0.0777(3) 0.0278(10) Uani 1 1 d . . .
C34 C 0.9633(4) 0.4203(2) 0.0645(3) 0.0387(12) Uani 1 1 d . . .
H34A H 1.0409 0.4223 0.0984 0.058 Uiso 1 1 calc R . .
H34B H 0.9196 0.4557 0.0773 0.058 Uiso 1 1 calc R . .
H34C H 0.9637 0.4235 0.0093 0.058 Uiso 1 1 calc R . .
C35 C 1.1638(4) 0.3108(2) 0.1154(3) 0.0360(11) Uani 1 1 d . . .
C36 C 1.2794(4) 0.3242(3) 0.1459(4) 0.0460(14) Uani 1 1 d . . .
H36A H 1.3301 0.3136 0.1160 0.055 Uiso 1 1 calc R . .
C37 C 1.3197(4) 0.3524(3) 0.2181(4) 0.0490(15) Uani 1 1 d . . .
H37A H 1.3980 0.3610 0.2380 0.059 Uiso 1 1 calc R . .
C38 C 1.2459(4) 0.3687(3) 0.2628(3) 0.0427(13) Uani 1 1 d . . .
H38A H 1.2739 0.3882 0.3129 0.051 Uiso 1 1 calc R . .
C39 C 1.1293(4) 0.3559(2) 0.2325(3) 0.0357(11) Uani 1 1 d . . .
C40 C 1.0905(4) 0.3273(2) 0.1593(3) 0.0274(10) Uani 1 1 d . . .
C41 C 1.1208(4) 0.2777(3) 0.0362(3) 0.0436(13) Uani 1 1 d . . .
H41A H 1.0389 0.2720 0.0241 0.065 Uiso 1 1 calc R . .
H41B H 1.1571 0.2359 0.0383 0.065 Uiso 1 1 calc R . .
H41C H 1.1386 0.3037 -0.0048 0.065 Uiso 1 1 calc R . .
C42 C 1.0508(5) 0.3731(3) 0.2807(3) 0.0500(14) Uani 1 1 d . . .
H42A H 1.0938 0.3926 0.3303 0.075 Uiso 1 1 calc R . .
H42B H 1.0130 0.3346 0.2920 0.075 Uiso 1 1 calc R . .
H42C H 0.9941 0.4034 0.2514 0.075 Uiso 1 1 calc R . .
C43 C 0.8043(4) 0.2045(2) 0.2527(3) 0.0239(9) Uani 1 1 d . . .
C44 C 0.6058(4) 0.2598(3) 0.3085(3) 0.0433(13) Uani 1 1 d . . .
H44A H 0.5517 0.2453 0.2598 0.065 Uiso 1 1 calc R . .
H44B H 0.5771 0.2985 0.3273 0.065 Uiso 1 1 calc R . .
H44C H 0.6159 0.2264 0.3485 0.065 Uiso 1 1 calc R . .
C45 C 0.8421(4) 0.3047(3) 0.3855(3) 0.0420(12) Uani 1 1 d . . .
H45A H 0.9164 0.3149 0.3788 0.063 Uiso 1 1 calc R . .
H45B H 0.8496 0.2707 0.4246 0.063 Uiso 1 1 calc R . .
H45C H 0.8104 0.3428 0.4036 0.063 Uiso 1 1 calc R . .
C46 C 0.7214(5) 0.3470(2) 0.2188(3) 0.0405(12) Uani 1 1 d . . .
H46A H 0.6706 0.3341 0.1680 0.061 Uiso 1 1 calc R . .
H46B H 0.7936 0.3609 0.2113 0.061 Uiso 1 1 calc R . .
H46C H 0.6873 0.3823 0.2406 0.061 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'
Cr Cr 0.3209 0.6236 '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'
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
N2 Cr1 N1 88.99(14) . . ?
N2 Cr1 C43 176.00(15) . . ?
N1 Cr1 C43 94.08(14) . . ?
N2 Cr1 Cr2 123.51(10) . . ?
N1 Cr1 Cr2 142.56(10) . . ?
C43 Cr1 Cr2 52.74(11) . . ?
N2 Cr1 H1 91.7(13) . . ?
N1 Cr1 H1 169.2(13) . . ?
C43 Cr1 H1 85.8(13) . . ?
Cr2 Cr1 H1 42.8(13) . . ?
N4 Cr2 N3 88.36(13) . . ?
N4 Cr2 C43 150.54(16) . . ?
N3 Cr2 C43 98.56(15) . . ?
N4 Cr2 Cr1 138.13(10) . . ?
N3 Cr2 Cr1 126.36(10) . . ?
C43 Cr2 Cr1 56.25(12) . . ?
N4 Cr2 H1 98.7(13) . . ?
N3 Cr2 H1 155.9(13) . . ?
C43 Cr2 H1 86.6(13) . . ?
Cr1 Cr2 H1 40.0(13) . . ?
C43 Si1 C46 114.6(2) . . ?
C43 Si1 C45 110.4(2) . . ?
C46 Si1 C45 108.0(2) . . ?
C43 Si1 C44 110.9(2) . . ?
C46 Si1 C44 106.6(2) . . ?
C45 Si1 C44 105.8(2) . . ?
C10 N1 C6 116.4(3) . . ?
C10 N1 Cr1 124.3(3) . . ?
C6 N1 Cr1 119.3(3) . . ?
C12 N2 C19 117.2(3) . . ?
C12 N2 Cr1 125.5(3) . . ?
C19 N2 Cr1 117.3(3) . . ?
C31 N3 C27 117.9(3) . . ?
C31 N3 Cr2 125.1(3) . . ?
C27 N3 Cr2 116.6(3) . . ?
C33 N4 C40 116.7(4) . . ?
C33 N4 Cr2 122.9(3) . . ?
C40 N4 Cr2 119.7(3) . . ?
C2 C1 C6 116.4(5) . . ?
C2 C1 C7 121.1(5) . . ?
C6 C1 C7 122.5(4) . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 121.6(6) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 C8 121.0(5) . . ?
C6 C5 C8 120.4(4) . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 N1 118.7(4) . . ?
C1 C6 N1 119.6(4) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 123.9(4) . . ?
N1 C10 C9 120.3(4) . . ?
C11 C10 C9 115.8(4) . . ?
C12 C11 C10 126.8(4) . . ?
C12 C11 H11A 116.6 . . ?
C10 C11 H11A 116.6 . . ?
N2 C12 C11 123.6(4) . . ?
N2 C12 C13 120.2(4) . . ?
C11 C12 C13 116.1(4) . . ?
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 . . ?
C15 C14 C19 119.1(4) . . ?
C15 C14 C20 120.8(5) . . ?
C19 C14 C20 120.1(4) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 122.0(5) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C17 C18 C19 117.6(4) . . ?
C17 C18 C21 120.1(4) . . ?
C19 C18 C21 122.3(4) . . ?
C14 C19 C18 120.8(4) . . ?
C14 C19 N2 118.3(4) . . ?
C18 C19 N2 120.9(4) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.5(4) . . ?
C23 C22 C28 121.8(5) . . ?
C27 C22 C28 119.7(4) . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C25 C26 C27 118.4(5) . . ?
C25 C26 C29 119.3(4) . . ?
C27 C26 C29 122.3(4) . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 N3 122.1(4) . . ?
C22 C27 N3 117.9(4) . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 123.1(4) . . ?
N3 C31 C30 120.3(4) . . ?
C32 C31 C30 116.6(4) . . ?
C31 C32 C33 127.1(4) . . ?
C31 C32 H32A 116.4 . . ?
C33 C32 H32A 116.4 . . ?
N4 C33 C32 123.7(4) . . ?
N4 C33 C34 120.2(4) . . ?
C32 C33 C34 116.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.9(5) . . ?
C40 C35 C41 120.8(4) . . ?
C36 C35 C41 120.2(5) . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C37 C38 C39 119.4(5) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C40 C39 C38 119.3(5) . . ?
C40 C39 C42 121.6(4) . . ?
C38 C39 C42 119.2(5) . . ?
C39 C40 C35 121.3(4) . . ?
C39 C40 N4 119.5(4) . . ?
C35 C40 N4 119.2(4) . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 Cr2 105.1(2) . . ?
Si1 C43 Cr1 144.4(3) . . ?
Cr2 C43 Cr1 71.01(13) . . ?
Si1 C43 H2 95(4) . . ?
Cr2 C43 H2 126(4) . . ?
Cr1 C43 H2 64(4) . . ?
Si1 C43 H3 100(3) . . ?
Cr2 C43 H3 109(3) . . ?
Cr1 C43 H3 115(3) . . ?
H2 C43 H3 115(4) . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 N2 2.026(3) . ?
Cr1 N1 2.080(4) . ?
Cr1 C43 2.288(4) . ?
Cr1 Cr2 2.6026(9) . ?
Cr1 H1 1.69(4) . ?
Cr2 N4 2.061(4) . ?
Cr2 N3 2.062(4) . ?
Cr2 C43 2.190(4) . ?
Cr2 H1 1.78(4) . ?
Si1 C43 1.881(5) . ?
Si1 C46 1.879(5) . ?
Si1 C45 1.882(5) . ?
Si1 C44 1.891(5) . ?
N1 C10 1.333(5) . ?
N1 C6 1.453(5) . ?
N2 C12 1.335(6) . ?
N2 C19 1.450(5) . ?
N3 C31 1.323(6) . ?
N3 C27 1.448(5) . ?
N4 C33 1.340(6) . ?
N4 C40 1.454(5) . ?
C1 C2 1.400(7) . ?
C1 C6 1.416(7) . ?
C1 C7 1.484(8) . ?
C2 C3 1.377(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(7) . ?
C5 C8 1.512(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.522(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.416(6) . ?
C11 C12 1.405(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.516(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.392(7) . ?
C14 C19 1.406(7) . ?
C14 C20 1.513(7) . ?
C15 C16 1.383(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.413(6) . ?
C18 C21 1.504(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.382(6) . ?
C22 C27 1.425(6) . ?
C22 C28 1.508(7) . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.404(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.411(6) . ?
C26 C29 1.504(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.523(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.406(6) . ?
C32 C33 1.403(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.515(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.388(7) . ?
C35 C36 1.407(7) . ?
C35 C41 1.521(7) . ?
C36 C37 1.369(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.402(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.415(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(7) . ?
C39 C42 1.501(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H2 0.85(5) . ?
C43 H3 0.96(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
