# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H76 Cr N2 Si2'
_chemical_formula_weight         717.23

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6605(3)
_cell_length_b                   10.8266(3)
_cell_length_c                   11.4767(3)
_cell_angle_alpha                98.9810(10)
_cell_angle_beta                 104.6850(10)
_cell_angle_gamma                118.9100(10)
_cell_volume                     1059.18(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.66

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             394
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            24671
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         31.24
_reflns_number_total             5882
_reflns_number_gt                4302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+0.4506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5882
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.51726(17) -0.02610(17) 0.19492(14) 0.0139(3) Uani 1 1 d . . .
C2 C 0.63041(18) -0.05626(17) 0.25647(14) 0.0158(3) Uani 1 1 d . . .
C3 C 0.58548(19) -0.20166(18) 0.24750(15) 0.0198(3) Uani 1 1 d . . .
H15 H 0.6606 -0.2197 0.2904 0.024 Uiso 1 1 calc R . .
C4 C 0.4336(2) -0.32251(18) 0.17759(15) 0.0217(4) Uani 1 1 d . . .
H20 H 0.4066 -0.4216 0.1706 0.026 Uiso 1 1 calc R . .
C5 C 0.32365(19) -0.29675(18) 0.11914(15) 0.0201(3) Uani 1 1 d . . .
H7 H 0.2201 -0.3793 0.0720 0.024 Uiso 1 1 calc R . .
C6 C 0.35987(18) -0.15139(17) 0.12692(14) 0.0163(3) Uani 1 1 d . . .
C7 C 0.22496(18) -0.13097(19) 0.08567(15) 0.0199(3) Uani 1 1 d . . .
H10 H 0.2688 -0.0242 0.0910 0.024 Uiso 1 1 calc R . .
C8 C 0.1428(2) -0.1618(2) 0.17943(19) 0.0315(4) Uani 1 1 d . . .
H23A H 0.0602 -0.1428 0.1567 0.047 Uiso 1 1 calc R . .
H23B H 0.2176 -0.0961 0.2661 0.047 Uiso 1 1 calc R . .
H23C H 0.0979 -0.2663 0.1755 0.047 Uiso 1 1 calc R . .
C9 C 0.1082(2) -0.2286(2) -0.05015(18) 0.0315(4) Uani 1 1 d . . .
H17A H 0.1613 -0.2079 -0.1098 0.047 Uiso 1 1 calc R . .
H17B H 0.0279 -0.2064 -0.0711 0.047 Uiso 1 1 calc R . .
H17C H 0.0603 -0.3341 -0.0569 0.047 Uiso 1 1 calc R . .
C10 C 0.79831(18) 0.06847(18) 0.33477(15) 0.0192(3) Uani 1 1 d . . .
H13 H 0.8128 0.1639 0.3243 0.023 Uiso 1 1 calc R . .
C11 C 0.9112(2) 0.0439(2) 0.28998(18) 0.0291(4) Uani 1 1 d . . .
H21A H 0.9056 -0.0445 0.3062 0.044 Uiso 1 1 calc R . .
H21B H 1.0170 0.1316 0.3368 0.044 Uiso 1 1 calc R . .
H21C H 0.8830 0.0289 0.1984 0.044 Uiso 1 1 calc R . .
C12 C 0.8390(2) 0.0862(2) 0.47695(16) 0.0261(4) Uani 1 1 d . . .
H9A H 0.7677 0.1025 0.5058 0.039 Uiso 1 1 calc R . .
H9B H 0.9455 0.1719 0.5258 0.039 Uiso 1 1 calc R . .
H9C H 0.8300 -0.0046 0.4901 0.039 Uiso 1 1 calc R . .
C13 C 0.65853(18) 0.31153(17) 0.44193(14) 0.0171(3) Uani 1 1 d . . .
H12 H 0.7588 0.3176 0.4689 0.020 Uiso 1 1 calc R . .
C14 C 0.5469(2) 0.18237(19) 0.47785(16) 0.0230(4) Uani 1 1 d . . .
H14A H 0.5944 0.1985 0.5685 0.034 Uiso 1 1 calc R . .
H14B H 0.5251 0.0879 0.4265 0.034 Uiso 1 1 calc R . .
H14C H 0.4500 0.1784 0.4615 0.034 Uiso 1 1 calc R . .
C15 C 0.6927(2) 0.46085(19) 0.52121(16) 0.0250(4) Uani 1 1 d . . .
H8A H 0.5980 0.4613 0.4971 0.037 Uiso 1 1 calc R . .
H8B H 0.7728 0.5435 0.5048 0.037 Uiso 1 1 calc R . .
H8C H 0.7292 0.4726 0.6121 0.037 Uiso 1 1 calc R . .
C16 C 0.75972(18) 0.43186(17) 0.23076(15) 0.0178(3) Uani 1 1 d . . .
H19 H 0.7457 0.3864 0.1419 0.021 Uiso 1 1 calc R . .
C17 C 0.92146(18) 0.47657(19) 0.31746(16) 0.0224(4) Uani 1 1 d . . .
H11A H 0.9992 0.5420 0.2875 0.034 Uiso 1 1 calc R . .
H11B H 0.9234 0.3866 0.3149 0.034 Uiso 1 1 calc R . .
H11C H 0.9447 0.5295 0.4052 0.034 Uiso 1 1 calc R . .
C18 C 0.7607(2) 0.57490(19) 0.23349(18) 0.0252(4) Uani 1 1 d . . .
H18A H 0.7685 0.6212 0.3177 0.038 Uiso 1 1 calc R . .
H18B H 0.6646 0.5496 0.1683 0.038 Uiso 1 1 calc R . .
H18C H 0.8496 0.6450 0.2162 0.038 Uiso 1 1 calc R . .
C19 C 0.43153(18) 0.31123(19) 0.20852(15) 0.0193(3) Uani 1 1 d . . .
H24 H 0.4810 0.4214 0.2446 0.023 Uiso 1 1 calc R . .
C20 C 0.2965(2) 0.2404(2) 0.25319(17) 0.0259(4) Uani 1 1 d . . .
H22A H 0.2260 0.2723 0.2228 0.039 Uiso 1 1 calc R . .
H22B H 0.3368 0.2724 0.3466 0.039 Uiso 1 1 calc R . .
H22C H 0.2403 0.1313 0.2187 0.039 Uiso 1 1 calc R . .
C21 C 0.3691(2) 0.2748(2) 0.06273(15) 0.0238(4) Uani 1 1 d . . .
H16A H 0.3123 0.1666 0.0209 0.036 Uiso 1 1 calc R . .
H16B H 0.4559 0.3255 0.0358 0.036 Uiso 1 1 calc R . .
H16C H 0.2994 0.3090 0.0388 0.036 Uiso 1 1 calc R . .
N1 N 0.55810(14) 0.11313(14) 0.18089(12) 0.0144(3) Uani 1 1 d . . .
Si1 Si 0.59603(5) 0.28118(5) 0.26438(4) 0.01342(10) Uani 1 1 d . . .
Cr1 Cr 0.5000 0.0000 0.0000 0.01427(10) Uani 1 2 d S . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.402(2) . ?
C1 C6 1.439(2) . ?
C1 C2 1.443(2) . ?
C1 Cr1 2.2709(14) . ?
C2 C3 1.383(2) . ?
C2 C10 1.518(2) . ?
C3 C4 1.394(2) . ?
C3 H15 0.9500 . ?
C4 C5 1.370(2) . ?
C4 H20 0.9500 . ?
C5 C6 1.409(2) . ?
C5 H7 0.9500 . ?
C6 C7 1.528(2) . ?
C7 C9 1.525(2) . ?
C7 C8 1.531(2) . ?
C7 H10 1.0000 . ?
C8 H23A 0.9800 . ?
C8 H23B 0.9800 . ?
C8 H23C 0.9800 . ?
C9 H17A 0.9800 . ?
C9 H17B 0.9800 . ?
C9 H17C 0.9800 . ?
C10 C12 1.533(2) . ?
C10 C11 1.538(2) . ?
C10 H13 1.0000 . ?
C11 H21A 0.9800 . ?
C11 H21B 0.9800 . ?
C11 H21C 0.9800 . ?
C12 H9A 0.9800 . ?
C12 H9B 0.9800 . ?
C12 H9C 0.9800 . ?
C13 C14 1.537(2) . ?
C13 C15 1.542(2) . ?
C13 Si1 1.8960(16) . ?
C13 H12 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H8A 0.9800 . ?
C15 H8B 0.9800 . ?
C15 H8C 0.9800 . ?
C16 C18 1.539(2) . ?
C16 C17 1.540(2) . ?
C16 Si1 1.9081(16) . ?
C16 H19 1.0000 . ?
C17 H11A 0.9800 . ?
C17 H11B 0.9800 . ?
C17 H11C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(2) . ?
C19 C21 1.541(2) . ?
C19 Si1 1.9075(16) . ?
C19 H24 1.0000 . ?
C20 H22A 0.9800 . ?
C20 H22B 0.9800 . ?
C20 H22C 0.9800 . ?
C21 H16A 0.9800 . ?
C21 H16B 0.9800 . ?
C21 H16C 0.9800 . ?
N1 Si1 1.7146(13) . ?
N1 Cr1 2.0036(12) . ?
Cr1 N1 2.0036(12) 2_655 ?
Cr1 C1 2.2709(14) 2_655 ?

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 C1 C6 118.89(13) . . ?
N1 C1 C2 122.76(13) . . ?
C6 C1 C2 117.47(14) . . ?
N1 C1 Cr1 60.78(7) . . ?
C6 C1 Cr1 83.80(9) . . ?
C2 C1 Cr1 117.57(10) . . ?
C3 C2 C1 119.79(14) . . ?
C3 C2 C10 118.52(14) . . ?
C1 C2 C10 121.67(14) . . ?
C2 C3 C4 122.11(15) . . ?
C2 C3 H15 118.9 . . ?
C4 C3 H15 118.9 . . ?
C5 C4 C3 119.22(15) . . ?
C5 C4 H20 120.4 . . ?
C3 C4 H20 120.4 . . ?
C4 C5 C6 121.87(15) . . ?
C4 C5 H7 119.1 . . ?
C6 C5 H7 119.1 . . ?
C5 C6 C1 119.48(14) . . ?
C5 C6 C7 117.53(14) . . ?
C1 C6 C7 121.83(14) . . ?
C9 C7 C6 114.09(14) . . ?
C9 C7 C8 109.83(15) . . ?
C6 C7 C8 109.05(14) . . ?
C9 C7 H10 107.9 . . ?
C6 C7 H10 107.9 . . ?
C8 C7 H10 107.9 . . ?
C7 C8 H23A 109.5 . . ?
C7 C8 H23B 109.5 . . ?
H23A C8 H23B 109.5 . . ?
C7 C8 H23C 109.5 . . ?
H23A C8 H23C 109.5 . . ?
H23B C8 H23C 109.5 . . ?
C7 C9 H17A 109.5 . . ?
C7 C9 H17B 109.5 . . ?
H17A C9 H17B 109.5 . . ?
C7 C9 H17C 109.5 . . ?
H17A C9 H17C 109.5 . . ?
H17B C9 H17C 109.5 . . ?
C2 C10 C12 111.23(13) . . ?
C2 C10 C11 112.21(13) . . ?
C12 C10 C11 109.34(14) . . ?
C2 C10 H13 108.0 . . ?
C12 C10 H13 108.0 . . ?
C11 C10 H13 108.0 . . ?
C10 C11 H21A 109.5 . . ?
C10 C11 H21B 109.5 . . ?
H21A C11 H21B 109.5 . . ?
C10 C11 H21C 109.5 . . ?
H21A C11 H21C 109.5 . . ?
H21B C11 H21C 109.5 . . ?
C10 C12 H9A 109.5 . . ?
C10 C12 H9B 109.5 . . ?
H9A C12 H9B 109.5 . . ?
C10 C12 H9C 109.5 . . ?
H9A C12 H9C 109.5 . . ?
H9B C12 H9C 109.5 . . ?
C14 C13 C15 110.04(13) . . ?
C14 C13 Si1 114.23(11) . . ?
C15 C13 Si1 113.10(11) . . ?
C14 C13 H12 106.3 . . ?
C15 C13 H12 106.3 . . ?
Si1 C13 H12 106.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H8A 109.5 . . ?
C13 C15 H8B 109.5 . . ?
H8A C15 H8B 109.5 . . ?
C13 C15 H8C 109.5 . . ?
H8A C15 H8C 109.5 . . ?
H8B C15 H8C 109.5 . . ?
C18 C16 C17 108.55(13) . . ?
C18 C16 Si1 116.07(11) . . ?
C17 C16 Si1 113.06(11) . . ?
C18 C16 H19 106.1 . . ?
C17 C16 H19 106.1 . . ?
Si1 C16 H19 106.1 . . ?
C16 C17 H11A 109.5 . . ?
C16 C17 H11B 109.5 . . ?
H11A C17 H11B 109.5 . . ?
C16 C17 H11C 109.5 . . ?
H11A C17 H11C 109.5 . . ?
H11B C17 H11C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.08(13) . . ?
C20 C19 Si1 118.91(12) . . ?
C21 C19 Si1 111.44(11) . . ?
C20 C19 H24 105.0 . . ?
C21 C19 H24 105.0 . . ?
Si1 C19 H24 105.0 . . ?
C19 C20 H22A 109.5 . . ?
C19 C20 H22B 109.5 . . ?
H22A C20 H22B 109.5 . . ?
C19 C20 H22C 109.5 . . ?
H22A C20 H22C 109.5 . . ?
H22B C20 H22C 109.5 . . ?
C19 C21 H16A 109.5 . . ?
C19 C21 H16B 109.5 . . ?
H16A C21 H16B 109.5 . . ?
C19 C21 H16C 109.5 . . ?
H16A C21 H16C 109.5 . . ?
H16B C21 H16C 109.5 . . ?
C1 N1 Si1 139.14(10) . . ?
C1 N1 Cr1 81.59(8) . . ?
Si1 N1 Cr1 137.87(8) . . ?
N1 Si1 C13 111.11(7) . . ?
N1 Si1 C19 114.81(7) . . ?
C13 Si1 C19 110.23(7) . . ?
N1 Si1 C16 106.54(7) . . ?
C13 Si1 C16 109.80(7) . . ?
C19 Si1 C16 103.97(7) . . ?
N1 Cr1 N1 180.00(8) 2_655 . ?
N1 Cr1 C1 142.37(5) 2_655 . ?
N1 Cr1 C1 37.63(5) . . ?
N1 Cr1 C1 37.63(5) 2_655 2_655 ?
N1 Cr1 C1 142.37(5) . 2_655 ?
C1 Cr1 C1 180.00(16) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.854
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 1020641'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H77 B Cr F21 N2 Si2'
_chemical_formula_weight         1452.32

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4838(8)
_cell_length_b                   15.8748(9)
_cell_length_c                   18.4544(10)
_cell_angle_alpha                67.150(3)
_cell_angle_beta                 89.637(3)
_cell_angle_gamma                69.398(3)
_cell_volume                     3368.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.42

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1502
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            55268
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.45
_reflns_number_total             12395
_reflns_number_gt                10373
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0524P)²+6.1162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12395
_refine_ls_number_parameters     897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.001

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
C1 C 0.88220(19) -0.49925(19) 1.08494(15) 0.0168(5) Uani 1 1 d . . .
C2 C 0.9207(2) -0.4896(2) 1.15236(15) 0.0194(5) Uani 1 1 d . . .
C3 C 0.9593(2) -0.5732(2) 1.22378(16) 0.0276(6) Uani 1 1 d . . .
H3 H 0.9855 -0.5679 1.2689 0.033 Uiso 1 1 calc R . .
C4 C 0.9607(2) -0.6640(2) 1.23119(18) 0.0324(7) Uani 1 1 d . . .
H4 H 0.9902 -0.7202 1.2803 0.039 Uiso 1 1 calc R . .
C5 C 0.9197(2) -0.6727(2) 1.16767(18) 0.0299(7) Uani 1 1 d . . .
H5 H 0.9191 -0.7349 1.1740 0.036 Uiso 1 1 calc R . .
C6 C 0.8788(2) -0.5923(2) 1.09411(16) 0.0213(6) Uani 1 1 d . . .
C7 C 0.8234(2) -0.6046(2) 1.02970(17) 0.0273(6) Uani 1 1 d . . .
H7 H 0.7988 -0.5405 0.9815 0.033 Uiso 1 1 calc R . .
C8 C 0.7236(3) -0.6271(3) 1.05687(19) 0.0358(7) Uani 1 1 d . . .
H8A H 0.7461 -0.6918 1.1020 0.054 Uiso 1 1 calc R . .
H8B H 0.6839 -0.6276 1.0129 0.054 Uiso 1 1 calc R . .
H8C H 0.6775 -0.5762 1.0730 0.054 Uiso 1 1 calc R . .
C9 C 0.8962(3) -0.6843(3) 1.0062(2) 0.0452(9) Uani 1 1 d . . .
H9A H 0.9565 -0.6670 0.9849 0.068 Uiso 1 1 calc R . .
H9B H 0.8557 -0.6898 0.9654 0.068 Uiso 1 1 calc R . .
H9C H 0.9234 -0.7476 1.0529 0.068 Uiso 1 1 calc R . .
C10 C 0.9142(2) -0.3914(2) 1.14986(16) 0.0220(6) Uani 1 1 d . . .
H10 H 0.8984 -0.3431 1.0929 0.026 Uiso 1 1 calc R . .
C11 C 0.8215(2) -0.3534(2) 1.19188(18) 0.0318(7) Uani 1 1 d . . .
H11A H 0.7558 -0.3534 1.1694 0.048 Uiso 1 1 calc R . .
H11B H 0.8110 -0.2860 1.1842 0.048 Uiso 1 1 calc R . .
H11C H 0.8383 -0.3965 1.2489 0.048 Uiso 1 1 calc R . .
C12 C 1.0175(2) -0.3953(2) 1.18785(19) 0.0333(7) Uani 1 1 d . . .
H12A H 1.0328 -0.4402 1.2444 0.050 Uiso 1 1 calc R . .
H12B H 1.0086 -0.3290 1.1824 0.050 Uiso 1 1 calc R . .
H12C H 1.0771 -0.4192 1.1611 0.050 Uiso 1 1 calc R . .
C13 C 0.7211(3) -0.2106(3) 0.9740(2) 0.0461(9) Uani 1 1 d . . .
H13 H 0.7284 -0.2386 1.0334 0.055 Uiso 1 1 calc R . .
C14 C 0.6083(4) -0.1296(3) 0.9446(3) 0.0673(13) Uani 1 1 d . . .
H14A H 0.6038 -0.0768 0.9611 0.101 Uiso 1 1 calc R . .
H14B H 0.5554 -0.1577 0.9675 0.101 Uiso 1 1 calc R . .
H14C H 0.5936 -0.1025 0.8864 0.101 Uiso 1 1 calc R . .
C15 C 0.8053(4) -0.1659(3) 0.9534(3) 0.0629(12) Uani 1 1 d . . .
H15A H 0.7981 -0.1315 0.8955 0.094 Uiso 1 1 calc R . .
H15B H 0.8768 -0.2184 0.9739 0.094 Uiso 1 1 calc R . .
H15C H 0.7956 -0.1189 0.9775 0.094 Uiso 1 1 calc R . .
C16 C 0.7762(3) -0.2921(2) 0.84354(17) 0.0339(7) Uani 1 1 d . . .
H16 H 0.8531 -0.2997 0.8469 0.041 Uiso 1 1 calc R . .
C17 C 0.7129(3) -0.1863(3) 0.7815(2) 0.0471(9) Uani 1 1 d . . .
H17A H 0.7377 -0.1782 0.7300 0.071 Uiso 1 1 calc R . .
H17B H 0.7243 -0.1389 0.7987 0.071 Uiso 1 1 calc R . .
H17C H 0.6363 -0.1745 0.7761 0.071 Uiso 1 1 calc R . .
C18 C 0.7701(3) -0.3691(3) 0.81495(18) 0.0394(8) Uani 1 1 d . . .
H18A H 0.6963 -0.3661 0.8118 0.059 Uiso 1 1 calc R . .
H18B H 0.8178 -0.4352 0.8525 0.059 Uiso 1 1 calc R . .
H18C H 0.7924 -0.3553 0.7623 0.059 Uiso 1 1 calc R . .
C19 C 0.6255(2) -0.3583(2) 0.96595(17) 0.0317(7) Uani 1 1 d . . .
H19 H 0.6482 -0.4232 0.9619 0.038 Uiso 1 1 calc R . .
C20 C 0.5239(3) -0.2891(3) 0.9042(2) 0.0495(10) Uani 1 1 d . . .
H20A H 0.4709 -0.3200 0.9131 0.074 Uiso 1 1 calc R . .
H20B H 0.5422 -0.2769 0.8505 0.074 Uiso 1 1 calc R . .
H20C H 0.4938 -0.2263 0.9096 0.074 Uiso 1 1 calc R . .
C21 C 0.6002(3) -0.3780(3) 1.05140(19) 0.0439(9) Uani 1 1 d . . .
H21A H 0.5726 -0.3156 1.0575 0.066 Uiso 1 1 calc R . .
H21B H 0.6658 -0.4232 1.0895 0.066 Uiso 1 1 calc R . .
H21C H 0.5463 -0.4079 1.0614 0.066 Uiso 1 1 calc R . .
C22 C 0.5007(2) -0.43420(18) 0.58615(14) 0.0149(5) Uani 1 1 d . . .
C23 C 0.3960(2) -0.38102(18) 0.59813(14) 0.0161(5) Uani 1 1 d . . .
C24 C 0.3546(2) -0.27881(19) 0.56127(15) 0.0191(5) Uani 1 1 d . . .
H24 H 0.2851 -0.2434 0.5689 0.023 Uiso 1 1 calc R . .
C25 C 0.4117(2) -0.22641(19) 0.51345(16) 0.0204(6) Uani 1 1 d . . .
H25 H 0.3805 -0.1563 0.4878 0.025 Uiso 1 1 calc R . .
C26 C 0.5134(2) -0.27653(19) 0.50343(16) 0.0215(6) Uani 1 1 d . . .
H26 H 0.5522 -0.2401 0.4712 0.026 Uiso 1 1 calc R . .
C27 C 0.5615(2) -0.38008(19) 0.53959(15) 0.0182(5) Uani 1 1 d . . .
C28 C 0.6811(2) -0.42861(19) 0.53856(17) 0.0219(6) Uani 1 1 d . . .
H28 H 0.7003 -0.5015 0.5594 0.026 Uiso 1 1 calc R . .
C29 C 0.7133(2) -0.3938(2) 0.45588(18) 0.0302(7) Uani 1 1 d . . .
H29A H 0.6741 -0.4082 0.4206 0.045 Uiso 1 1 calc R . .
H29B H 0.7905 -0.4284 0.4594 0.045 Uiso 1 1 calc R . .
H29C H 0.6960 -0.3225 0.4345 0.045 Uiso 1 1 calc R . .
C30 C 0.7444(2) -0.4090(2) 0.59480(17) 0.0268(6) Uani 1 1 d . . .
H30A H 0.7281 -0.3379 0.5747 0.040 Uiso 1 1 calc R . .
H30B H 0.8213 -0.4441 0.5976 0.040 Uiso 1 1 calc R . .
H30C H 0.7241 -0.4324 0.6480 0.040 Uiso 1 1 calc R . .
C31 C 0.3307(2) -0.43261(19) 0.65194(15) 0.0191(5) Uani 1 1 d . . .
H31 H 0.3704 -0.5055 0.6707 0.023 Uiso 1 1 calc R . .
C32 C 0.2200(2) -0.4055(2) 0.60859(17) 0.0249(6) Uani 1 1 d . . .
H32A H 0.1778 -0.3350 0.5928 0.037 Uiso 1 1 calc R . .
H32B H 0.1831 -0.4446 0.6441 0.037 Uiso 1 1 calc R . .
H32C H 0.2283 -0.4194 0.5611 0.037 Uiso 1 1 calc R . .
C33 C 0.3184(2) -0.4087(2) 0.72509(16) 0.0255(6) Uani 1 1 d . . .
H33A H 0.3894 -0.4259 0.7524 0.038 Uiso 1 1 calc R . .
H33B H 0.2812 -0.4468 0.7613 0.038 Uiso 1 1 calc R . .
H33C H 0.2766 -0.3380 0.7083 0.038 Uiso 1 1 calc R . .
C34 C 0.5296(2) -0.73280(19) 0.70396(17) 0.0267(6) Uani 1 1 d . . .
H34 H 0.5033 -0.7164 0.6477 0.032 Uiso 1 1 calc R . .
C35 C 0.4301(2) -0.7172(2) 0.74548(19) 0.0304(7) Uani 1 1 d . . .
H35A H 0.3924 -0.7576 0.7399 0.046 Uiso 1 1 calc R . .
H35B H 0.3824 -0.6474 0.7211 0.046 Uiso 1 1 calc R . .
H35C H 0.4520 -0.7368 0.8020 0.046 Uiso 1 1 calc R . .
C36 C 0.5997(3) -0.8441(2) 0.7412(2) 0.0462(9) Uani 1 1 d . . .
H36A H 0.6304 -0.8636 0.7960 0.069 Uiso 1 1 calc R . .
H36B H 0.6577 -0.8577 0.7100 0.069 Uiso 1 1 calc R . .
H36C H 0.5557 -0.8818 0.7414 0.069 Uiso 1 1 calc R . .
C37 C 0.7449(2) -0.7103(3) 0.6913(2) 0.0454(9) Uani 1 1 d . . .
H37 H 0.7619 -0.7796 0.7311 0.054 Uiso 1 1 calc R . .
C38 C 0.7589(2) -0.7229(2) 0.61352(17) 0.0292(7) Uani 1 1 d . . .
H38A H 0.7369 -0.6579 0.5689 0.044 Uiso 1 1 calc R . .
H38B H 0.7143 -0.7575 0.6069 0.044 Uiso 1 1 calc R . .
H38C H 0.8343 -0.7616 0.6148 0.044 Uiso 1 1 calc R . .
C39 C 0.8268(3) -0.6861(3) 0.7170(3) 0.0576(11) Uani 1 1 d . . .
H39A H 0.8973 -0.7328 0.7167 0.086 Uiso 1 1 calc R . .
H39B H 0.8206 -0.6898 0.7710 0.086 Uiso 1 1 calc R . .
H39C H 0.8188 -0.6189 0.6809 0.086 Uiso 1 1 calc R . .
C40 C 0.5851(2) -0.6145(2) 0.78686(15) 0.0215(6) Uani 1 1 d . . .
H40 H 0.5068 -0.5909 0.7904 0.026 Uiso 1 1 calc R . .
C41 C 0.6221(2) -0.5324(2) 0.78334(17) 0.0279(6) Uani 1 1 d . . .
H41A H 0.6048 -0.5176 0.8298 0.042 Uiso 1 1 calc R . .
H41B H 0.5854 -0.4730 0.7347 0.042 Uiso 1 1 calc R . .
H41C H 0.6997 -0.5541 0.7833 0.042 Uiso 1 1 calc R . .
C42 C 0.6404(2) -0.7078(2) 0.86388(16) 0.0307(7) Uani 1 1 d . . .
H42A H 0.7179 -0.7331 0.8634 0.046 Uiso 1 1 calc R . .
H42B H 0.6125 -0.7584 0.8673 0.046 Uiso 1 1 calc R . .
H42C H 0.6259 -0.6915 0.9099 0.046 Uiso 1 1 calc R . .
C43 C 0.2404(2) -0.00077(18) 0.77416(15) 0.0174(5) Uani 1 1 d . . .
C44 C 0.3025(2) 0.04253(18) 0.79518(15) 0.0196(5) Uani 1 1 d . . .
C45 C 0.3353(2) 0.0246(2) 0.87196(16) 0.0242(6) Uani 1 1 d . . .
C46 C 0.3088(2) -0.0424(2) 0.93420(16) 0.0273(6) Uani 1 1 d . . .
C47 C 0.2504(2) -0.0899(2) 0.91759(16) 0.0260(6) Uani 1 1 d . . .
C48 C 0.2182(2) -0.06881(19) 0.83943(16) 0.0215(6) Uani 1 1 d . . .
C49 C 0.1534(2) 0.14479(18) 0.62328(15) 0.0163(5) Uani 1 1 d . . .
C50 C 0.1393(2) 0.17631(18) 0.54084(15) 0.0181(5) Uani 1 1 d . . .
C51 C 0.0820(2) 0.2718(2) 0.48741(15) 0.0212(6) Uani 1 1 d . . .
C52 C 0.0346(2) 0.34322(19) 0.51498(17) 0.0235(6) Uani 1 1 d . . .
C53 C 0.0462(2) 0.31729(19) 0.59550(17) 0.0234(6) Uani 1 1 d . . .
C54 C 0.1043(2) 0.22004(19) 0.64743(15) 0.0189(5) Uani 1 1 d . . .
C55 C 0.3264(2) -0.03053(18) 0.65759(14) 0.0169(5) Uani 1 1 d . . .
C56 C 0.3934(2) 0.01424(19) 0.61591(15) 0.0199(5) Uani 1 1 d . . .
C57 C 0.4929(2) -0.0365(2) 0.60284(16) 0.0243(6) Uani 1 1 d . . .
C58 C 0.5309(2) -0.1376(2) 0.63051(17) 0.0262(6) Uani 1 1 d . . .
C59 C 0.4699(2) -0.18653(19) 0.67451(16) 0.0229(6) Uani 1 1 d . . .
C60 C 0.3721(2) -0.13316(19) 0.68777(15) 0.0190(5) Uani 1 1 d . . .
C61 C 0.1148(2) -0.01207(18) 0.66336(14) 0.0165(5) Uani 1 1 d . . .
C62 C 0.0190(2) 0.01433(19) 0.69347(15) 0.0193(5) Uani 1 1 d . . .
C63 C -0.0664(2) -0.0103(2) 0.68262(16) 0.0227(6) Uani 1 1 d . . .
C64 C -0.0606(2) -0.0625(2) 0.63683(16) 0.0236(6) Uani 1 1 d . . .
C65 C 0.0303(2) -0.08794(19) 0.60329(15) 0.0205(6) Uani 1 1 d . . .
C66 C 0.1141(2) -0.06191(18) 0.61618(15) 0.0174(5) Uani 1 1 d . . .
C67 C 1.0328(6) -0.9714(5) 1.0503(3) 0.102(2) Uani 1 1 d . . .
C68 C 1.0185(5) -0.9172(5) 0.9691(3) 0.0931(18) Uani 1 1 d . . .
C69 C 0.9857(5) -0.9450(5) 0.9189(3) 0.0923(19) Uani 1 1 d . . .
H69 H 0.9754 -0.9076 0.8630 0.111 Uiso 1 1 calc R . .
N1 N 0.86139(16) -0.42282(15) 1.00634(12) 0.0169(4) Uani 1 1 d . . .
N2 N 0.53901(16) -0.53859(15) 0.60848(12) 0.0152(4) Uani 1 1 d . . .
Si1 Si 0.74315(6) -0.31892(6) 0.94736(4) 0.02176(17) Uani 1 1 d . . .
Si2 Si 0.60041(6) -0.64672(5) 0.69830(4) 0.01704(16) Uani 1 1 d . . .
Cr1 Cr 1.0000 -0.5000 1.0000 0.01721(14) Uani 1 2 d S . .
Cr2 Cr 0.5000 -0.5000 0.5000 0.01709(14) Uani 1 2 d S . .
B1 B 0.2094(2) 0.0252(2) 0.67957(17) 0.0168(6) Uani 1 1 d . . .
F1 F 0.31728(12) -0.18674(10) 0.73306(9) 0.0241(3) Uani 1 1 d . . .
F2 F 0.50733(13) -0.28618(11) 0.70442(10) 0.0301(4) Uani 1 1 d . . .
F3 F 0.62651(14) -0.18777(14) 0.61600(12) 0.0383(4) Uani 1 1 d . . .
F4 F 0.55337(13) 0.01275(13) 0.56209(10) 0.0330(4) Uani 1 1 d . . .
F5 F 0.36285(12) 0.11399(11) 0.58457(9) 0.0239(3) Uani 1 1 d . . .
F6 F 0.19839(12) -0.08848(11) 0.57865(9) 0.0231(3) Uani 1 1 d . . .
F7 F 0.03789(13) -0.13863(12) 0.55785(9) 0.0275(4) Uani 1 1 d . . .
F8 F -0.14222(14) -0.08835(14) 0.62663(10) 0.0337(4) Uani 1 1 d . . .
F9 F -0.15431(13) 0.01545(14) 0.71625(10) 0.0347(4) Uani 1 1 d . . .
F10 F 0.00677(12) 0.06721(12) 0.73775(9) 0.0248(3) Uani 1 1 d . . .
F11 F 0.18258(13) 0.10972(11) 0.50973(9) 0.0244(3) Uani 1 1 d . . .
F12 F 0.07210(14) 0.29669(12) 0.40843(9) 0.0305(4) Uani 1 1 d . . .
F13 F -0.02173(14) 0.43704(11) 0.46360(10) 0.0350(4) Uani 1 1 d . . .
F14 F 0.00124(14) 0.38650(12) 0.62361(11) 0.0365(4) Uani 1 1 d . . .
F15 F 0.10944(12) 0.20229(11) 0.72532(9) 0.0242(3) Uani 1 1 d . . .
F16 F 0.33298(13) 0.10804(11) 0.73696(9) 0.0243(3) Uani 1 1 d . . .
F17 F 0.39252(15) 0.07225(12) 0.88665(10) 0.0343(4) Uani 1 1 d . . .
F18 F 0.33977(16) -0.06143(13) 1.00985(9) 0.0389(5) Uani 1 1 d . . .
F19 F 0.22363(16) -0.15594(13) 0.97724(9) 0.0394(5) Uani 1 1 d . . .
F20 F 0.16085(14) -0.11997(12) 0.83006(9) 0.0299(4) Uani 1 1 d . . .
F21 F 1.0360(11) -0.8385(6) 0.9397(4) 0.187(6) Uani 0.50 1 d P . .
F22 F 1.0646(12) -0.9420(7) 1.0997(4) 0.200(6) Uani 0.50 1 d P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.433(3) . ?
C1 C2 1.433(4) . ?
C1 C6 1.438(4) . ?
C1 Cr1 2.225(2) . ?
C2 C3 1.390(4) . ?
C2 C10 1.513(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(4) . ?
C7 C9 1.517(4) . ?
C7 C8 1.543(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.532(4) . ?
C10 C12 1.534(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.513(6) . ?
C13 C14 1.535(5) . ?
C13 Si1 1.892(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.533(5) . ?
C16 C17 1.540(4) . ?
C16 Si1 1.882(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.540(4) . ?
C19 C21 1.544(4) . ?
C19 Si1 1.883(3) . ?
C19 H19 1.0000 . ?
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 N2 1.433(3) . ?
C22 C23 1.434(4) . ?
C22 C27 1.436(3) . ?
C22 Cr2 2.217(2) . ?
C23 C24 1.385(4) . ?
C23 C31 1.516(3) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.526(4) . ?
C28 C29 1.526(4) . ?
C28 C30 1.533(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.531(4) . ?
C31 C32 1.532(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.532(4) . ?
C34 C36 1.542(4) . ?
C34 Si2 1.896(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.428(5) . ?
C37 C38 1.526(4) . ?
C37 Si2 1.883(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.530(4) . ?
C40 C42 1.540(4) . ?
C40 Si2 1.883(3) . ?
C40 H40 1.0000 . ?
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 C48 1.385(4) . ?
C43 C44 1.393(4) . ?
C43 B1 1.649(4) . ?
C44 F16 1.354(3) . ?
C44 C45 1.375(4) . ?
C45 F17 1.347(3) . ?
C45 C46 1.376(4) . ?
C46 F18 1.344(3) . ?
C46 C47 1.371(4) . ?
C47 F19 1.344(3) . ?
C47 C48 1.383(4) . ?
C48 F20 1.357(3) . ?
C49 C54 1.385(4) . ?
C49 C50 1.395(4) . ?
C49 B1 1.650(4) . ?
C50 F11 1.349(3) . ?
C50 C51 1.376(4) . ?
C51 F12 1.348(3) . ?
C51 C52 1.373(4) . ?
C52 F13 1.346(3) . ?
C52 C53 1.373(4) . ?
C53 F14 1.347(3) . ?
C53 C54 1.387(4) . ?
C54 F15 1.350(3) . ?
C55 C56 1.389(4) . ?
C55 C60 1.392(4) . ?
C55 B1 1.651(4) . ?
C56 F5 1.358(3) . ?
C56 C57 1.376(4) . ?
C57 F4 1.351(3) . ?
C57 C58 1.373(4) . ?
C58 F3 1.344(3) . ?
C58 C59 1.376(4) . ?
C59 F2 1.351(3) . ?
C59 C60 1.374(4) . ?
C60 F1 1.361(3) . ?
C61 C66 1.387(4) . ?
C61 C62 1.394(4) . ?
C61 B1 1.656(4) . ?
C62 F10 1.354(3) . ?
C62 C63 1.378(4) . ?
C63 F9 1.344(3) . ?
C63 C64 1.380(4) . ?
C64 F8 1.340(3) . ?
C64 C65 1.372(4) . ?
C65 F7 1.351(3) . ?
C65 C66 1.383(4) . ?
C66 F6 1.353(3) . ?
C67 F22 1.308(10) . ?
C67 C69 1.338(9) 2_737 ?
C67 C68 1.381(7) . ?
C68 F21 1.260(9) . ?
C68 C69 1.309(8) . ?
C69 C67 1.338(9) 2_737 ?
C69 H69 0.9500 . ?
N1 Si1 1.796(2) . ?
N1 Cr1 1.872(2) . ?
N2 Si2 1.785(2) . ?
N2 Cr2 1.869(2) . ?
Cr1 N1 1.872(2) 2_747 ?
Cr1 C1 2.225(2) 2_747 ?
Cr2 N2 1.869(2) 2_646 ?
Cr2 C22 2.217(2) 2_646 ?

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 C1 C2 121.2(2) . . ?
N1 C1 C6 118.6(2) . . ?
C2 C1 C6 119.6(2) . . ?
N1 C1 Cr1 56.73(12) . . ?
C2 C1 Cr1 110.87(17) . . ?
C6 C1 Cr1 94.41(16) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C10 119.3(2) . . ?
C1 C2 C10 122.5(2) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C7 118.3(2) . . ?
C1 C6 C7 122.8(2) . . ?
C9 C7 C6 113.2(3) . . ?
C9 C7 C8 109.7(3) . . ?
C6 C7 C8 110.0(2) . . ?
C9 C7 H7 107.9 . . ?
C6 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 109.3(2) . . ?
C2 C10 C12 113.8(2) . . ?
C11 C10 C12 109.0(2) . . ?
C2 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 110.5(3) . . ?
C15 C13 Si1 114.7(3) . . ?
C14 C13 Si1 114.9(3) . . ?
C15 C13 H13 105.2 . . ?
C14 C13 H13 105.2 . . ?
Si1 C13 H13 105.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.3(3) . . ?
C18 C16 Si1 111.8(2) . . ?
C17 C16 Si1 115.2(2) . . ?
C18 C16 H16 106.0 . . ?
C17 C16 H16 106.0 . . ?
Si1 C16 H16 106.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 111.1(3) . . ?
C20 C19 Si1 114.8(2) . . ?
C21 C19 Si1 111.9(2) . . ?
C20 C19 H19 106.1 . . ?
C21 C19 H19 106.1 . . ?
Si1 C19 H19 106.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 121.4(2) . . ?
N2 C22 C27 118.6(2) . . ?
C23 C22 C27 119.2(2) . . ?
N2 C22 Cr2 56.84(11) . . ?
C23 C22 Cr2 114.15(16) . . ?
C27 C22 Cr2 90.60(15) . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 C31 118.8(2) . . ?
C22 C23 C31 122.3(2) . . ?
C23 C24 C25 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.7(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 118.5(2) . . ?
C26 C27 C28 118.1(2) . . ?
C22 C27 C28 122.7(2) . . ?
C29 C28 C27 113.7(2) . . ?
C29 C28 C30 109.9(2) . . ?
C27 C28 C30 108.9(2) . . ?
C29 C28 H28 108.1 . . ?
C27 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 110.5(2) . . ?
C23 C31 C32 112.3(2) . . ?
C33 C31 C32 109.8(2) . . ?
C23 C31 H31 108.0 . . ?
C33 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 107.8(2) . . ?
C35 C34 Si2 114.01(19) . . ?
C36 C34 Si2 116.0(2) . . ?
C35 C34 H34 106.1 . . ?
C36 C34 H34 106.1 . . ?
Si2 C34 H34 106.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 113.4(3) . . ?
C39 C37 Si2 120.7(3) . . ?
C38 C37 Si2 112.6(2) . . ?
C39 C37 H37 102.3 . . ?
C38 C37 H37 102.3 . . ?
Si2 C37 H37 102.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 110.1(2) . . ?
C41 C40 Si2 116.20(19) . . ?
C42 C40 Si2 110.18(19) . . ?
C41 C40 H40 106.6 . . ?
C42 C40 H40 106.6 . . ?
Si2 C40 H40 106.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 112.9(2) . . ?
C48 C43 B1 127.3(2) . . ?
C44 C43 B1 119.7(2) . . ?
F16 C44 C45 116.3(2) . . ?
F16 C44 C43 119.0(2) . . ?
C45 C44 C43 124.7(2) . . ?
F17 C45 C44 120.7(2) . . ?
F17 C45 C46 119.9(2) . . ?
C44 C45 C46 119.5(2) . . ?
F18 C46 C47 120.6(3) . . ?
F18 C46 C45 120.8(2) . . ?
C47 C46 C45 118.7(2) . . ?
F19 C47 C46 120.0(2) . . ?
F19 C47 C48 120.1(2) . . ?
C46 C47 C48 119.9(2) . . ?
F20 C48 C47 114.8(2) . . ?
F20 C48 C43 120.9(2) . . ?
C47 C48 C43 124.3(2) . . ?
C54 C49 C50 113.3(2) . . ?
C54 C49 B1 127.6(2) . . ?
C50 C49 B1 118.5(2) . . ?
F11 C50 C51 116.3(2) . . ?
F11 C50 C49 119.1(2) . . ?
C51 C50 C49 124.6(2) . . ?
F12 C51 C52 119.4(2) . . ?
F12 C51 C50 121.1(2) . . ?
C52 C51 C50 119.5(2) . . ?
F13 C52 C53 120.8(3) . . ?
F13 C52 C51 120.3(3) . . ?
C53 C52 C51 118.9(2) . . ?
F14 C53 C52 119.8(2) . . ?
F14 C53 C54 120.4(3) . . ?
C52 C53 C54 119.9(2) . . ?
F15 C54 C49 121.1(2) . . ?
F15 C54 C53 115.0(2) . . ?
C49 C54 C53 123.9(2) . . ?
C56 C55 C60 112.9(2) . . ?
C56 C55 B1 126.5(2) . . ?
C60 C55 B1 120.3(2) . . ?
F5 C56 C57 115.2(2) . . ?
F5 C56 C55 120.7(2) . . ?
C57 C56 C55 124.0(2) . . ?
F4 C57 C58 119.6(2) . . ?
F4 C57 C56 120.3(2) . . ?
C58 C57 C56 120.1(3) . . ?
F3 C58 C57 120.7(3) . . ?
F3 C58 C59 120.6(3) . . ?
C57 C58 C59 118.6(3) . . ?
F2 C59 C60 121.1(2) . . ?
F2 C59 C58 119.6(2) . . ?
C60 C59 C58 119.3(2) . . ?
F1 C60 C59 116.0(2) . . ?
F1 C60 C55 119.2(2) . . ?
C59 C60 C55 124.8(2) . . ?
C66 C61 C62 112.8(2) . . ?
C66 C61 B1 127.4(2) . . ?
C62 C61 B1 119.5(2) . . ?
F10 C62 C63 115.9(2) . . ?
F10 C62 C61 119.2(2) . . ?
C63 C62 C61 124.9(2) . . ?
F9 C63 C62 120.8(2) . . ?
F9 C63 C64 120.0(2) . . ?
C62 C63 C64 119.2(3) . . ?
F8 C64 C65 121.3(2) . . ?
F8 C64 C63 120.0(3) . . ?
C65 C64 C63 118.7(2) . . ?
F7 C65 C64 120.0(2) . . ?
F7 C65 C66 120.0(2) . . ?
C64 C65 C66 120.0(2) . . ?
F6 C66 C65 115.0(2) . . ?
F6 C66 C61 120.8(2) . . ?
C65 C66 C61 124.2(2) . . ?
F22 C67 C69 117.7(6) . 2_737 ?
F22 C67 C68 120.6(7) . . ?
C69 C67 C68 121.6(6) 2_737 . ?
F21 C68 C69 116.6(6) . . ?
F21 C68 C67 122.0(7) . . ?
C69 C68 C67 121.4(6) . . ?
C68 C69 C67 117.0(6) . 2_737 ?
C68 C69 H69 121.5 . . ?
C67 C69 H69 121.5 2_737 . ?
C1 N1 Si1 133.12(17) . . ?
C1 N1 Cr1 83.48(14) . . ?
Si1 N1 Cr1 142.58(12) . . ?
C22 N2 Si2 135.58(17) . . ?
C22 N2 Cr2 83.24(13) . . ?
Si2 N2 Cr2 141.09(12) . . ?
N1 Si1 C16 102.05(12) . . ?
N1 Si1 C19 108.02(12) . . ?
C16 Si1 C19 113.70(14) . . ?
N1 Si1 C13 111.08(13) . . ?
C16 Si1 C13 111.59(17) . . ?
C19 Si1 C13 110.09(16) . . ?
N2 Si2 C40 110.55(11) . . ?
N2 Si2 C37 109.39(14) . . ?
C40 Si2 C37 112.39(13) . . ?
N2 Si2 C34 106.27(11) . . ?
C40 Si2 C34 110.68(13) . . ?
C37 Si2 C34 107.33(16) . . ?
N1 Cr1 N1 180.000(1) 2_747 . ?
N1 Cr1 C1 140.21(9) 2_747 . ?
N1 Cr1 C1 39.79(9) . . ?
N1 Cr1 C1 39.79(9) 2_747 2_747 ?
N1 Cr1 C1 140.21(9) . 2_747 ?
C1 Cr1 C1 180.000(1) . 2_747 ?
N2 Cr2 N2 180.0 2_646 . ?
N2 Cr2 C22 140.08(9) 2_646 . ?
N2 Cr2 C22 39.92(9) . . ?
N2 Cr2 C22 39.92(9) 2_646 2_646 ?
N2 Cr2 C22 140.08(9) . 2_646 ?
C22 Cr2 C22 180.0 . 2_646 ?
C43 B1 C49 113.4(2) . . ?
C43 B1 C55 101.9(2) . . ?
C49 B1 C55 114.1(2) . . ?
C43 B1 C61 113.3(2) . . ?
C49 B1 C61 100.90(19) . . ?
C55 B1 C61 113.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.339
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.068
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-difluorobenzene/hexamethyldisiloxane'
_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1020642'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H116 Cr K N2 O8 Si2'
_chemical_formula_weight         1116.81

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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   15.8187(7)
_cell_length_b                   17.0756(8)
_cell_length_c                   25.0015(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6753.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.81

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2452
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9664
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            54941
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         30.70
_reflns_number_total             16443
_reflns_number_gt                12960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The dimethoxyethane molecules ligating the potassium ion were very disordered over several positions. As such, the atoms comprising those molecules (C43-C58 and O1-O8) were restrained with SIMU and ISOR in order to achieve chemically reasonable bond lengths and thermal displacement parameters. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0993P)²+7.7090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         16443
_refine_ls_number_parameters     677
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1814
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6302(3) 0.0381(2) 0.19135(17) 0.0269(8) Uani 1 1 d . . .
C2 C 0.5463(3) 0.0538(2) 0.20854(19) 0.0315(9) Uani 1 1 d . . .
C3 C 0.4983(3) 0.1100(3) 0.1813(2) 0.0406(12) Uani 1 1 d . . .
H3 H 0.4425 0.1206 0.1933 0.049 Uiso 1 1 calc R . .
C4 C 0.5291(4) 0.1504(3) 0.1380(2) 0.0465(13) Uani 1 1 d . . .
H4 H 0.4951 0.1881 0.1201 0.056 Uiso 1 1 calc R . .
C5 C 0.6107(4) 0.1351(3) 0.1208(2) 0.0448(13) Uani 1 1 d . . .
H5 H 0.6322 0.1625 0.0907 0.054 Uiso 1 1 calc R . .
C6 C 0.6621(3) 0.0808(2) 0.14642(17) 0.0330(9) Uani 1 1 d . . .
C7 C 0.7536(3) 0.0711(3) 0.12771(17) 0.0388(10) Uani 1 1 d . . .
H7 H 0.7788 0.0261 0.1477 0.047 Uiso 1 1 calc R . .
C8 C 0.7586(5) 0.0523(4) 0.0674(2) 0.0610(15) Uani 1 1 d . . .
H8A H 0.7382 0.0973 0.0468 0.091 Uiso 1 1 calc R . .
H8B H 0.7234 0.0064 0.0595 0.091 Uiso 1 1 calc R . .
H8C H 0.8173 0.0411 0.0576 0.091 Uiso 1 1 calc R . .
C9 C 0.8055(4) 0.1435(3) 0.1403(2) 0.0512(13) Uani 1 1 d . . .
H9A H 0.7829 0.1883 0.1204 0.077 Uiso 1 1 calc R . .
H9B H 0.8644 0.1346 0.1299 0.077 Uiso 1 1 calc R . .
H9C H 0.8026 0.1544 0.1787 0.077 Uiso 1 1 calc R . .
C10 C 0.5097(3) 0.0122(2) 0.2562(2) 0.0394(11) Uani 1 1 d . . .
H10 H 0.5425 -0.0374 0.2606 0.047 Uiso 1 1 calc R . .
C11 C 0.4172(4) -0.0112(4) 0.2490(4) 0.073(2) Uani 1 1 d . . .
H11A H 0.3816 0.0358 0.2498 0.110 Uiso 1 1 calc R . .
H11B H 0.4004 -0.0465 0.2780 0.110 Uiso 1 1 calc R . .
H11C H 0.4102 -0.0378 0.2145 0.110 Uiso 1 1 calc R . .
C12 C 0.5215(3) 0.0589(3) 0.3072(2) 0.0493(13) Uani 1 1 d . . .
H12A H 0.5817 0.0701 0.3124 0.074 Uiso 1 1 calc R . .
H12B H 0.5003 0.0286 0.3377 0.074 Uiso 1 1 calc R . .
H12C H 0.4901 0.1083 0.3046 0.074 Uiso 1 1 calc R . .
C13 C 0.5863(3) -0.1556(3) 0.1793(2) 0.0359(10) Uani 1 1 d . . .
H13 H 0.5389 -0.1411 0.2038 0.043 Uiso 1 1 calc R . .
C14 C 0.5856(4) -0.2450(3) 0.1748(3) 0.0596(16) Uani 1 1 d . . .
H14A H 0.5289 -0.2626 0.1646 0.089 Uiso 1 1 calc R . .
H14B H 0.6009 -0.2679 0.2094 0.089 Uiso 1 1 calc R . .
H14C H 0.6264 -0.2615 0.1476 0.089 Uiso 1 1 calc R . .
C15 C 0.5652(4) -0.1207(3) 0.1251(2) 0.0523(14) Uani 1 1 d . . .
H15A H 0.6088 -0.1356 0.0992 0.078 Uiso 1 1 calc R . .
H15B H 0.5629 -0.0635 0.1280 0.078 Uiso 1 1 calc R . .
H15C H 0.5102 -0.1405 0.1131 0.078 Uiso 1 1 calc R . .
C16 C 0.7813(3) -0.1534(4) 0.1707(2) 0.0522(14) Uani 1 1 d . . .
H16 H 0.7828 -0.2099 0.1811 0.063 Uiso 1 1 calc R . .
C17 C 0.8647(3) -0.1230(3) 0.1931(3) 0.0475(13) Uani 1 1 d . . .
H17A H 0.9118 -0.1517 0.1767 0.071 Uiso 1 1 calc R . .
H17B H 0.8658 -0.1308 0.2319 0.071 Uiso 1 1 calc R . .
H17C H 0.8703 -0.0671 0.1851 0.071 Uiso 1 1 calc R . .
C18 C 0.7806(5) -0.1574(6) 0.1130(4) 0.094(3) Uani 1 1 d . . .
H18A H 0.7778 -0.1043 0.0982 0.141 Uiso 1 1 calc R . .
H18B H 0.7313 -0.1875 0.1011 0.141 Uiso 1 1 calc R . .
H18C H 0.8324 -0.1832 0.1005 0.141 Uiso 1 1 calc R . .
C19 C 0.7007(3) -0.1602(3) 0.2808(2) 0.0412(11) Uani 1 1 d . . .
H19 H 0.7403 -0.1242 0.2999 0.049 Uiso 1 1 calc R . .
C20 C 0.7429(5) -0.2413(4) 0.2827(3) 0.075(2) Uani 1 1 d . . .
H20A H 0.7501 -0.2574 0.3201 0.113 Uiso 1 1 calc R . .
H20B H 0.7982 -0.2387 0.2652 0.113 Uiso 1 1 calc R . .
H20C H 0.7072 -0.2794 0.2641 0.113 Uiso 1 1 calc R . .
C21 C 0.6214(4) -0.1611(3) 0.3140(2) 0.0504(14) Uani 1 1 d . . .
H21A H 0.5789 -0.1943 0.2967 0.076 Uiso 1 1 calc R . .
H21B H 0.5994 -0.1076 0.3173 0.076 Uiso 1 1 calc R . .
H21C H 0.6341 -0.1818 0.3496 0.076 Uiso 1 1 calc R . .
C22 C 0.8553(2) 0.1785(2) 0.29457(15) 0.0242(8) Uani 1 1 d . . .
C23 C 0.8013(3) 0.2433(2) 0.28494(16) 0.0277(8) Uani 1 1 d . . .
C24 C 0.8327(3) 0.3088(2) 0.25752(18) 0.0356(10) Uani 1 1 d . . .
H24 H 0.7969 0.3529 0.2524 0.043 Uiso 1 1 calc R . .
C25 C 0.9139(3) 0.3110(3) 0.23773(19) 0.0411(12) Uani 1 1 d . . .
H25 H 0.9341 0.3558 0.2192 0.049 Uiso 1 1 calc R . .
C26 C 0.9654(3) 0.2470(3) 0.2454(2) 0.0422(12) Uani 1 1 d . . .
H26 H 1.0211 0.2480 0.2312 0.051 Uiso 1 1 calc R . .
C27 C 0.9385(3) 0.1807(3) 0.27318(19) 0.0334(9) Uani 1 1 d . . .
C28 C 0.9952(3) 0.1097(3) 0.2778(2) 0.0456(12) Uani 1 1 d . . .
H28 H 0.9789 0.0815 0.3113 0.055 Uiso 1 1 calc R . .
C29 C 1.0898(3) 0.1285(4) 0.2819(3) 0.0635(17) Uani 1 1 d . . .
H29A H 1.1089 0.1527 0.2485 0.095 Uiso 1 1 calc R . .
H29B H 1.1216 0.0801 0.2881 0.095 Uiso 1 1 calc R . .
H29C H 1.0994 0.1648 0.3116 0.095 Uiso 1 1 calc R . .
C30 C 0.9799(4) 0.0542(3) 0.2315(3) 0.0576(15) Uani 1 1 d . . .
H30A H 0.9195 0.0417 0.2293 0.086 Uiso 1 1 calc R . .
H30B H 1.0122 0.0059 0.2372 0.086 Uiso 1 1 calc R . .
H30C H 0.9982 0.0790 0.1981 0.086 Uiso 1 1 calc R . .
C31 C 0.7097(3) 0.2438(2) 0.30333(18) 0.0308(9) Uani 1 1 d . . .
H31 H 0.6983 0.1922 0.3208 0.037 Uiso 1 1 calc R . .
C32 C 0.6482(3) 0.2516(3) 0.2560(2) 0.0368(10) Uani 1 1 d . . .
H32A H 0.6549 0.3034 0.2395 0.055 Uiso 1 1 calc R . .
H32B H 0.5900 0.2456 0.2688 0.055 Uiso 1 1 calc R . .
H32C H 0.6606 0.2110 0.2294 0.055 Uiso 1 1 calc R . .
C33 C 0.6922(4) 0.3076(3) 0.3447(2) 0.0443(11) Uani 1 1 d . . .
H33A H 0.7302 0.3008 0.3753 0.066 Uiso 1 1 calc R . .
H33B H 0.6334 0.3039 0.3568 0.066 Uiso 1 1 calc R . .
H33C H 0.7018 0.3592 0.3286 0.066 Uiso 1 1 calc R . .
C34 C 0.8924(4) 0.1847(3) 0.4238(2) 0.0442(12) Uani 1 1 d . . .
H34 H 0.8594 0.2308 0.4108 0.053 Uiso 1 1 calc R . .
C35 C 0.8851(5) 0.1850(5) 0.4850(2) 0.0688(19) Uani 1 1 d . . .
H35A H 0.9183 0.1416 0.4998 0.103 Uiso 1 1 calc R . .
H35B H 0.8257 0.1789 0.4953 0.103 Uiso 1 1 calc R . .
H35C H 0.9068 0.2347 0.4990 0.103 Uiso 1 1 calc R . .
C36 C 0.9846(4) 0.1995(4) 0.4080(2) 0.0581(16) Uani 1 1 d . . .
H36A H 1.0054 0.2463 0.4265 0.087 Uiso 1 1 calc R . .
H36B H 0.9882 0.2074 0.3693 0.087 Uiso 1 1 calc R . .
H36C H 1.0191 0.1542 0.4183 0.087 Uiso 1 1 calc R . .
C37 C 0.9209(3) 0.0078(3) 0.3999(2) 0.0470(13) Uani 1 1 d . . .
H37 H 0.9791 0.0291 0.3943 0.056 Uiso 1 1 calc R . .
C38 C 0.9101(3) -0.0586(3) 0.3593(2) 0.0441(12) Uani 1 1 d . . .
H38A H 0.9514 -0.0999 0.3667 0.066 Uiso 1 1 calc R . .
H38B H 0.9191 -0.0382 0.3231 0.066 Uiso 1 1 calc R . .
H38C H 0.8528 -0.0801 0.3621 0.066 Uiso 1 1 calc R . .
C39 C 0.9198(5) -0.0275(4) 0.4570(3) 0.0669(18) Uani 1 1 d . . .
H39A H 0.8645 -0.0511 0.4640 0.100 Uiso 1 1 calc R . .
H39B H 0.9306 0.0140 0.4832 0.100 Uiso 1 1 calc R . .
H39C H 0.9638 -0.0676 0.4599 0.100 Uiso 1 1 calc R . .
C40 C 0.7446(4) 0.0692(3) 0.42894(19) 0.0437(11) Uani 1 1 d . . .
H40 H 0.7634 0.0606 0.4667 0.052 Uiso 1 1 calc R . .
C41 C 0.7016(4) -0.0063(3) 0.4117(2) 0.0497(13) Uani 1 1 d . . .
H41A H 0.6515 -0.0153 0.4340 0.075 Uiso 1 1 calc R . .
H41B H 0.7409 -0.0502 0.4159 0.075 Uiso 1 1 calc R . .
H41C H 0.6844 -0.0022 0.3742 0.075 Uiso 1 1 calc R . .
C42 C 0.6810(4) 0.1362(4) 0.4310(3) 0.0651(17) Uani 1 1 d . . .
H42A H 0.6541 0.1420 0.3959 0.098 Uiso 1 1 calc R . .
H42B H 0.7102 0.1849 0.4403 0.098 Uiso 1 1 calc R . .
H42C H 0.6378 0.1247 0.4580 0.098 Uiso 1 1 calc R . .
C43 C 1.0041(6) -0.0716(6) 0.0103(4) 0.118(3) Uani 1 1 d DU . .
H43A H 0.9845 -0.1218 0.0247 0.176 Uiso 1 1 calc R . .
H43B H 1.0265 -0.0795 -0.0259 0.176 Uiso 1 1 calc R . .
H43C H 0.9567 -0.0347 0.0089 0.176 Uiso 1 1 calc R . .
C44 C 1.0772(8) -0.0747(6) 0.0911(3) 0.127(4) Uani 1 1 d DU . .
H44A H 1.0992 -0.1282 0.0849 0.152 Uiso 1 1 calc R . .
H44B H 1.0201 -0.0806 0.1068 0.152 Uiso 1 1 calc R . .
C45 C 1.1277(4) -0.0410(4) 0.1299(3) 0.096(3) Uani 1 1 d DU . .
H45A H 1.0899 -0.0167 0.1567 0.115 Uiso 1 1 calc R . .
H45B H 1.1584 -0.0838 0.1482 0.115 Uiso 1 1 calc R . .
C46 C 1.2276(6) 0.0519(5) 0.1555(3) 0.096(3) Uani 1 1 d DU . .
H46A H 1.2038 0.1045 0.1598 0.144 Uiso 1 1 calc R . .
H46B H 1.2875 0.0559 0.1459 0.144 Uiso 1 1 calc R . .
H46C H 1.2219 0.0229 0.1891 0.144 Uiso 1 1 calc R . .
C47 C 1.0274(6) 0.1639(7) 0.0779(5) 0.146(4) Uani 1 1 d DU . .
H47A H 1.0354 0.1644 0.1168 0.219 Uiso 1 1 calc R . .
H47B H 1.0064 0.1124 0.0667 0.219 Uiso 1 1 calc R . .
H47C H 0.9864 0.2043 0.0678 0.219 Uiso 1 1 calc R . .
C48 C 1.1400(7) 0.2431(6) 0.0709(5) 0.141(4) Uani 1 1 d DU . .
H48A H 1.1499 0.2373 0.1098 0.170 Uiso 1 1 calc R . .
H48B H 1.1006 0.2875 0.0656 0.170 Uiso 1 1 calc R . .
C49 C 1.2161(6) 0.2594(4) 0.0455(4) 0.115(3) Uani 1 1 d DU . .
H49A H 1.2032 0.2779 0.0089 0.138 Uiso 1 1 calc R . .
H49B H 1.2434 0.3034 0.0647 0.138 Uiso 1 1 calc R . .
C50 C 1.3467(7) 0.2236(7) 0.0139(6) 0.158(5) Uani 1 1 d DU . .
H50A H 1.3344 0.2274 -0.0244 0.237 Uiso 1 1 calc R . .
H50B H 1.3908 0.1843 0.0199 0.237 Uiso 1 1 calc R . .
H50C H 1.3662 0.2745 0.0271 0.237 Uiso 1 1 calc R . .
C51 C 1.0173(4) 0.1262(6) -0.0628(4) 0.104(3) Uani 1 1 d DU . .
H51A H 1.0255 0.1691 -0.0372 0.156 Uiso 1 1 calc R . .
H51B H 0.9846 0.0843 -0.0458 0.156 Uiso 1 1 calc R . .
H51C H 0.9866 0.1457 -0.0941 0.156 Uiso 1 1 calc R . .
C52 C 1.1383(4) 0.1488(4) -0.1109(2) 0.0584(15) Uani 1 1 d DU . .
H52A H 1.1446 0.1989 -0.0914 0.070 Uiso 1 1 calc R . .
H52B H 1.1036 0.1590 -0.1431 0.070 Uiso 1 1 calc R . .
C53 C 1.2208(5) 0.1214(6) -0.1272(3) 0.098(3) Uani 1 1 d DU . .
H53A H 1.2136 0.0753 -0.1508 0.117 Uiso 1 1 calc R . .
H53B H 1.2488 0.1630 -0.1484 0.117 Uiso 1 1 calc R . .
C54 C 1.3529(6) 0.0731(9) -0.1007(6) 0.161(5) Uani 1 1 d DU . .
H54A H 1.3468 0.0227 -0.1190 0.242 Uiso 1 1 calc R . .
H54B H 1.3877 0.0663 -0.0686 0.242 Uiso 1 1 calc R . .
H54C H 1.3801 0.1108 -0.1248 0.242 Uiso 1 1 calc R . .
C55 C 1.4010(4) 0.0105(5) 0.0675(3) 0.081(2) Uani 1 1 d DU . .
H55A H 1.3953 -0.0208 0.1001 0.121 Uiso 1 1 calc R . .
H55B H 1.3859 0.0651 0.0751 0.121 Uiso 1 1 calc R . .
H55C H 1.4596 0.0081 0.0549 0.121 Uiso 1 1 calc R . .
C56 C 1.3543(5) -0.0934(4) 0.0162(4) 0.090(3) Uani 1 1 d DU . .
H56A H 1.3561 -0.1228 0.0503 0.108 Uiso 1 1 calc R . .
H56B H 1.4096 -0.1009 -0.0015 0.108 Uiso 1 1 calc R . .
C57 C 1.2916(5) -0.1286(4) -0.0167(4) 0.100(3) Uani 1 1 d DU . .
H57A H 1.3204 -0.1628 -0.0429 0.120 Uiso 1 1 calc R . .
H57B H 1.2559 -0.1626 0.0061 0.120 Uiso 1 1 calc R . .
C58 C 1.1849(9) -0.1095(7) -0.0825(5) 0.162(5) Uani 1 1 d DU . .
H58A H 1.1783 -0.1659 -0.0767 0.243 Uiso 1 1 calc R . .
H58B H 1.2082 -0.1003 -0.1182 0.243 Uiso 1 1 calc R . .
H58C H 1.1297 -0.0839 -0.0795 0.243 Uiso 1 1 calc R . .
N1 N 0.6817(2) -0.01650(18) 0.21886(14) 0.0252(7) Uani 1 1 d . . .
N2 N 0.8260(2) 0.11207(19) 0.32371(13) 0.0249(7) Uani 1 1 d . . .
O1 O 1.0671(3) -0.0416(4) 0.0430(3) 0.155(4) Uani 1 1 d D . .
O2 O 1.1847(6) 0.0128(3) 0.11547(19) 0.138(3) Uani 1 1 d D . .
O3 O 1.1055(5) 0.1791(3) 0.0524(3) 0.146(4) Uani 1 1 d D . .
O4 O 1.2725(4) 0.2014(4) 0.0417(3) 0.114(2) Uani 1 1 d D . .
O5 O 1.0974(2) 0.0965(2) -0.07905(18) 0.0599(11) Uani 1 1 d D . .
O6 O 1.2717(3) 0.1015(5) -0.0858(2) 0.114(3) Uani 1 1 d D . .
O7 O 1.3472(4) -0.0191(3) 0.0280(4) 0.140(3) Uani 1 1 d D . .
O8 O 1.2396(7) -0.0789(3) -0.0441(3) 0.186(5) Uani 1 1 d D . .
Si1 Si 0.68627(7) -0.11531(6) 0.21012(5) 0.0246(2) Uani 1 1 d . . .
Si2 Si 0.84482(8) 0.09381(7) 0.38934(5) 0.0321(3) Uani 1 1 d . . .
K1 K 1.19812(5) 0.05598(5) 0.00905(3) 0.02527(18) Uani 1 1 d . . .
Cr1 Cr 0.75458(4) 0.04339(3) 0.27317(2) 0.02354(14) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.416(5) . ?
C1 C2 1.421(6) . ?
C1 C6 1.431(6) . ?
C2 C3 1.400(6) . ?
C2 C10 1.503(7) . ?
C3 C4 1.373(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.530(7) . ?
C7 C9 1.517(7) . ?
C7 C8 1.544(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.516(8) . ?
C10 C11 1.527(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.517(8) . ?
C13 C14 1.529(7) . ?
C13 Si1 1.889(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.444(10) . ?
C16 C17 1.525(7) . ?
C16 Si1 1.912(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.504(8) . ?
C19 C20 1.538(7) . ?
C19 Si1 1.940(5) . ?
C19 H19 1.0000 . ?
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 1.419(6) . ?
C22 C27 1.421(6) . ?
C22 N2 1.425(5) . ?
C23 C24 1.402(6) . ?
C23 C31 1.520(6) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.514(7) . ?
C28 C30 1.516(8) . ?
C28 C29 1.534(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.528(6) . ?
C31 C32 1.538(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.531(8) . ?
C34 C35 1.534(7) . ?
C34 Si2 1.928(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.531(8) . ?
C37 C39 1.550(7) . ?
C37 Si2 1.916(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.521(8) . ?
C40 C42 1.525(9) . ?
C40 Si2 1.915(5) . ?
C40 H40 1.0000 . ?
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 O1 1.388(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O1 1.338(7) . ?
C44 C45 1.381(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O2 1.336(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O2 1.381(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O3 1.414(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O3 1.306(7) . ?
C48 C49 1.390(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O4 1.336(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O4 1.416(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O5 1.425(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O5 1.360(6) . ?
C52 C53 1.445(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O6 1.355(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O6 1.422(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O7 1.400(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O7 1.306(6) . ?
C56 C57 1.422(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O8 1.367(7) . ?
C57 K1 3.540(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O8 1.393(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N1 Si1 1.703(3) . ?
N1 Cr1 2.054(3) . ?
N2 Si2 1.697(3) . ?
N2 Cr1 2.061(3) . ?
O1 K1 2.791(4) . ?
O2 K1 2.769(5) . ?
O3 K1 2.782(5) . ?
O4 K1 2.866(6) . ?
O5 K1 2.805(4) . ?
O6 K1 2.754(5) . ?
O7 K1 2.725(5) . ?
O8 K1 2.739(5) . ?

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 C1 C2 121.0(4) . . ?
N1 C1 C6 121.0(4) . . ?
C2 C1 C6 118.0(4) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 C10 120.0(4) . . ?
C1 C2 C10 120.7(4) . . ?
C4 C3 C2 122.4(5) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C7 119.0(4) . . ?
C1 C6 C7 121.2(4) . . ?
C9 C7 C6 111.1(4) . . ?
C9 C7 C8 110.2(4) . . ?
C6 C7 C8 111.7(5) . . ?
C9 C7 H7 107.9 . . ?
C6 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 111.8(4) . . ?
C2 C10 C11 113.5(5) . . ?
C12 C10 C11 110.8(5) . . ?
C2 C10 H10 106.8 . . ?
C12 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.0(4) . . ?
C15 C13 Si1 113.9(4) . . ?
C14 C13 Si1 113.6(4) . . ?
C15 C13 H13 106.6 . . ?
C14 C13 H13 106.6 . . ?
Si1 C13 H13 106.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 112.9(5) . . ?
C18 C16 Si1 121.7(5) . . ?
C17 C16 Si1 112.1(4) . . ?
C18 C16 H16 102.3 . . ?
C17 C16 H16 102.3 . . ?
Si1 C16 H16 102.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 109.6(4) . . ?
C21 C19 Si1 114.1(3) . . ?
C20 C19 Si1 115.8(4) . . ?
C21 C19 H19 105.4 . . ?
C20 C19 H19 105.4 . . ?
Si1 C19 H19 105.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.2(3) . . ?
C23 C22 N2 120.8(3) . . ?
C27 C22 N2 121.0(4) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 C31 118.7(4) . . ?
C22 C23 C31 121.8(3) . . ?
C25 C24 C23 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 118.7(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 122.2(5) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C22 119.5(4) . . ?
C26 C27 C28 120.5(4) . . ?
C22 C27 C28 119.9(4) . . ?
C27 C28 C30 110.3(5) . . ?
C27 C28 C29 114.5(4) . . ?
C30 C28 C29 109.7(5) . . ?
C27 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 112.4(4) . . ?
C23 C31 C32 111.7(4) . . ?
C33 C31 C32 110.2(4) . . ?
C23 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 109.1(5) . . ?
C36 C34 Si2 112.9(4) . . ?
C35 C34 Si2 114.8(4) . . ?
C36 C34 H34 106.5 . . ?
C35 C34 H34 106.5 . . ?
Si2 C34 H34 106.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 108.8(5) . . ?
C38 C37 Si2 114.0(3) . . ?
C39 C37 Si2 114.7(5) . . ?
C38 C37 H37 106.2 . . ?
C39 C37 H37 106.2 . . ?
Si2 C37 H37 106.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 110.5(5) . . ?
C41 C40 Si2 114.2(4) . . ?
C42 C40 Si2 113.5(3) . . ?
C41 C40 H40 106.0 . . ?
C42 C40 H40 106.0 . . ?
Si2 C40 H40 106.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C45 121.6(7) . . ?
O1 C44 H44A 106.9 . . ?
C45 C44 H44A 106.9 . . ?
O1 C44 H44B 106.9 . . ?
C45 C44 H44B 106.9 . . ?
H44A C44 H44B 106.7 . . ?
O2 C45 C44 119.2(7) . . ?
O2 C45 H45A 107.5 . . ?
C44 C45 H45A 107.5 . . ?
O2 C45 H45B 107.5 . . ?
C44 C45 H45B 107.5 . . ?
H45A C45 H45B 107.0 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O3 C48 C49 111.6(8) . . ?
O3 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
O3 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
O4 C49 C48 117.5(8) . . ?
O4 C49 H49A 107.9 . . ?
C48 C49 H49A 107.9 . . ?
O4 C49 H49B 107.9 . . ?
C48 C49 H49B 107.9 . . ?
H49A C49 H49B 107.2 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O5 C52 C53 112.4(6) . . ?
O5 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
O5 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O6 C53 C52 113.7(5) . . ?
O6 C53 H53A 108.8 . . ?
C52 C53 H53A 108.8 . . ?
O6 C53 H53B 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 C55 H55A 109.5 . . ?
O7 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O7 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O7 C56 C57 118.7(7) . . ?
O7 C56 H56A 107.6 . . ?
C57 C56 H56A 107.6 . . ?
O7 C56 H56B 107.6 . . ?
C57 C56 H56B 107.6 . . ?
H56A C56 H56B 107.1 . . ?
O8 C57 C56 116.6(7) . . ?
O8 C57 K1 44.5(3) . . ?
C56 C57 K1 79.0(4) . . ?
O8 C57 H57A 108.2 . . ?
C56 C57 H57A 108.2 . . ?
K1 C57 H57A 147.0 . . ?
O8 C57 H57B 108.2 . . ?
C56 C57 H57B 108.2 . . ?
K1 C57 H57B 100.4 . . ?
H57A C57 H57B 107.3 . . ?
O8 C58 H58A 109.5 . . ?
O8 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O8 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 N1 Si1 127.9(3) . . ?
C1 N1 Cr1 108.4(2) . . ?
Si1 N1 Cr1 123.67(18) . . ?
C22 N2 Si2 125.7(3) . . ?
C22 N2 Cr1 108.5(2) . . ?
Si2 N2 Cr1 125.79(17) . . ?
C44 O1 C43 117.4(7) . . ?
C44 O1 K1 115.9(5) . . ?
C43 O1 K1 125.1(6) . . ?
C45 O2 C46 117.9(7) . . ?
C45 O2 K1 119.6(5) . . ?
C46 O2 K1 122.0(5) . . ?
C48 O3 C47 111.0(8) . . ?
C48 O3 K1 123.4(6) . . ?
C47 O3 K1 119.8(5) . . ?
C49 O4 C50 112.9(8) . . ?
C49 O4 K1 112.9(5) . . ?
C50 O4 K1 115.6(6) . . ?
C52 O5 C51 110.8(5) . . ?
C52 O5 K1 110.6(3) . . ?
C51 O5 K1 111.7(4) . . ?
C53 O6 C54 115.0(7) . . ?
C53 O6 K1 118.5(4) . . ?
C54 O6 K1 120.7(6) . . ?
C56 O7 C55 117.2(7) . . ?
C56 O7 K1 119.5(5) . . ?
C55 O7 K1 118.6(5) . . ?
C57 O8 C58 119.1(8) . . ?
C57 O8 K1 115.0(5) . . ?
C58 O8 K1 120.1(7) . . ?
N1 Si1 C13 112.21(18) . . ?
N1 Si1 C16 115.9(2) . . ?
C13 Si1 C16 108.9(2) . . ?
N1 Si1 C19 106.23(19) . . ?
C13 Si1 C19 109.0(2) . . ?
C16 Si1 C19 104.1(3) . . ?
N2 Si2 C40 113.3(2) . . ?
N2 Si2 C37 112.6(2) . . ?
C40 Si2 C37 106.3(2) . . ?
N2 Si2 C34 110.69(19) . . ?
C40 Si2 C34 105.6(2) . . ?
C37 Si2 C34 108.1(2) . . ?
O7 K1 O8 58.8(2) . . ?
O7 K1 O6 85.2(2) . . ?
O8 K1 O6 73.6(3) . . ?
O7 K1 O2 77.0(3) . . ?
O8 K1 O2 105.1(2) . . ?
O6 K1 O2 159.2(2) . . ?
O7 K1 O3 138.0(3) . . ?
O8 K1 O3 161.9(3) . . ?
O6 K1 O3 110.17(19) . . ?
O2 K1 O3 77.7(2) . . ?
O7 K1 O1 108.0(2) . . ?
O8 K1 O1 79.8(3) . . ?
O6 K1 O1 138.1(2) . . ?
O2 K1 O1 59.5(2) . . ?
O3 K1 O1 86.7(2) . . ?
O7 K1 O5 138.0(2) . . ?
O8 K1 O5 87.84(15) . . ?
O6 K1 O5 59.60(14) . . ?
O2 K1 O5 141.0(2) . . ?
O3 K1 O5 79.7(2) . . ?
O1 K1 O5 87.97(14) . . ?
O7 K1 O4 90.20(19) . . ?
O8 K1 O4 140.2(3) . . ?
O6 K1 O4 80.1(2) . . ?
O2 K1 O4 89.33(17) . . ?
O3 K1 O4 56.7(2) . . ?
O1 K1 O4 137.3(3) . . ?
O5 K1 O4 104.05(16) . . ?
O7 K1 C57 41.52(17) . . ?
O8 K1 C57 20.48(16) . . ?
O6 K1 C57 85.3(2) . . ?
O2 K1 C57 88.3(2) . . ?
O3 K1 C57 164.45(19) . . ?
O1 K1 C57 80.4(2) . . ?
O5 K1 C57 108.31(17) . . ?
O4 K1 C57 130.7(2) . . ?
N1 Cr1 N2 175.02(13) . . ?

_diffrn_measured_fraction_theta_max 0.836
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.083
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethoxyethane/pentane'
_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1020643'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H76 Cr I N2 Si2'
_chemical_formula_weight         844.13

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0285(5)
_cell_length_b                   23.0870(10)
_cell_length_c                   17.0353(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.515(3)
_cell_angle_gamma                90.00
_cell_volume                     4337.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.34

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1788
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9588
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   TWINABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            7912
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.43
_reflns_number_total             7912
_reflns_number_gt                5685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0188P)²+16.0774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7912
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7921(4) -0.11815(19) 0.7752(3) 0.0162(11) Uani 1 1 d . . .
C2 C 0.7035(5) -0.1359(2) 0.8298(3) 0.0191(12) Uani 1 1 d . . .
C3 C 0.7371(5) -0.1731(2) 0.8907(3) 0.0287(14) Uani 1 1 d . . .
H3 H 0.6770 -0.1868 0.9257 0.034 Uiso 1 1 calc R . .
C4 C 0.8563(5) -0.1905(2) 0.9013(3) 0.0330(15) Uani 1 1 d . . .
H4 H 0.8780 -0.2157 0.9432 0.040 Uiso 1 1 calc R . .
C5 C 0.9428(5) -0.1707(2) 0.8500(3) 0.0265(13) Uani 1 1 d . . .
H5 H 1.0250 -0.1815 0.8584 0.032 Uiso 1 1 calc R . .
C6 C 0.9140(5) -0.1355(2) 0.7866(3) 0.0193(12) Uani 1 1 d . . .
C7 C 1.0159(5) -0.1179(2) 0.7334(3) 0.0220(12) Uani 1 1 d . . .
H7 H 0.9799 -0.0977 0.6868 0.026 Uiso 1 1 calc R . .
C8 C 1.0902(5) -0.1699(2) 0.7037(3) 0.0253(13) Uani 1 1 d . . .
H8A H 1.1385 -0.1860 0.7471 0.038 Uiso 1 1 calc R . .
H8B H 1.1443 -0.1571 0.6618 0.038 Uiso 1 1 calc R . .
H8C H 1.0351 -0.1997 0.6833 0.038 Uiso 1 1 calc R . .
C9 C 1.1037(5) -0.0756(2) 0.7745(3) 0.0324(14) Uani 1 1 d . . .
H9A H 1.0575 -0.0442 0.7987 0.049 Uiso 1 1 calc R . .
H9B H 1.1597 -0.0595 0.7359 0.049 Uiso 1 1 calc R . .
H9C H 1.1498 -0.0963 0.8152 0.049 Uiso 1 1 calc R . .
C10 C 0.5718(5) -0.1147(2) 0.8304(3) 0.0214(12) Uani 1 1 d . . .
H10 H 0.5596 -0.0875 0.7854 0.026 Uiso 1 1 calc R . .
C11 C 0.5477(5) -0.0819(2) 0.9067(3) 0.0259(13) Uani 1 1 d . . .
H11A H 0.4641 -0.0674 0.9063 0.039 Uiso 1 1 calc R . .
H11B H 0.6040 -0.0492 0.9113 0.039 Uiso 1 1 calc R . .
H11C H 0.5594 -0.1080 0.9515 0.039 Uiso 1 1 calc R . .
C12 C 0.4780(5) -0.1627(2) 0.8240(3) 0.0317(14) Uani 1 1 d . . .
H12A H 0.4932 -0.1858 0.7768 0.047 Uiso 1 1 calc R . .
H12B H 0.3967 -0.1457 0.8207 0.047 Uiso 1 1 calc R . .
H12C H 0.4836 -0.1877 0.8705 0.047 Uiso 1 1 calc R . .
C13 C 0.6578(5) -0.1964(2) 0.6389(3) 0.0214(12) Uani 1 1 d . . .
H13 H 0.5904 -0.1980 0.6777 0.026 Uiso 1 1 calc R . .
C14 C 0.7576(5) -0.2367(2) 0.6705(3) 0.0288(13) Uani 1 1 d . . .
H14A H 0.7259 -0.2763 0.6743 0.043 Uiso 1 1 calc R . .
H14B H 0.7838 -0.2235 0.7226 0.043 Uiso 1 1 calc R . .
H14C H 0.8268 -0.2361 0.6348 0.043 Uiso 1 1 calc R . .
C15 C 0.6064(5) -0.2222(2) 0.5613(3) 0.0308(14) Uani 1 1 d . . .
H15A H 0.6707 -0.2237 0.5221 0.046 Uiso 1 1 calc R . .
H15B H 0.5400 -0.1977 0.5419 0.046 Uiso 1 1 calc R . .
H15C H 0.5760 -0.2614 0.5711 0.046 Uiso 1 1 calc R . .
C16 C 0.7943(4) -0.1060(2) 0.5353(3) 0.0182(11) Uani 1 1 d . . .
H16 H 0.8327 -0.0672 0.5428 0.022 Uiso 1 1 calc R . .
C17 C 0.8992(5) -0.1489(2) 0.5281(3) 0.0324(14) Uani 1 1 d . . .
H17A H 0.8669 -0.1880 0.5200 0.049 Uiso 1 1 calc R . .
H17B H 0.9482 -0.1481 0.5764 0.049 Uiso 1 1 calc R . .
H17C H 0.9497 -0.1380 0.4834 0.049 Uiso 1 1 calc R . .
C18 C 0.7278(5) -0.1030(3) 0.4545(3) 0.0341(15) Uani 1 1 d . . .
H18A H 0.7877 -0.1004 0.4125 0.051 Uiso 1 1 calc R . .
H18B H 0.6753 -0.0688 0.4530 0.051 Uiso 1 1 calc R . .
H18C H 0.6785 -0.1379 0.4472 0.051 Uiso 1 1 calc R . .
C19 C 0.5450(5) -0.0791(2) 0.5968(4) 0.0312(14) Uani 1 1 d . . .
H19 H 0.5337 -0.0878 0.5397 0.037 Uiso 1 1 calc R . .
C20 C 0.4284(5) -0.0994(3) 0.6328(4) 0.0416(16) Uani 1 1 d . . .
H20A H 0.4319 -0.0933 0.6897 0.062 Uiso 1 1 calc R . .
H20B H 0.4169 -0.1407 0.6217 0.062 Uiso 1 1 calc R . .
H20C H 0.3605 -0.0773 0.6104 0.062 Uiso 1 1 calc R . .
C21 C 0.5629(5) -0.0132(2) 0.5988(3) 0.0276(13) Uani 1 1 d . . .
H21A H 0.4901 0.0059 0.5780 0.041 Uiso 1 1 calc R . .
H21B H 0.6328 -0.0028 0.5666 0.041 Uiso 1 1 calc R . .
H21C H 0.5772 -0.0007 0.6530 0.041 Uiso 1 1 calc R . .
C22 C 0.6408(4) 0.1026(2) 0.7260(3) 0.0151(11) Uani 1 1 d . . .
C23 C 0.5218(4) 0.0953(2) 0.7553(3) 0.0171(11) Uani 1 1 d . . .
C24 C 0.4319(5) 0.1346(2) 0.7338(3) 0.0250(13) Uani 1 1 d . . .
H24 H 0.3531 0.1303 0.7552 0.030 Uiso 1 1 calc R . .
C25 C 0.4535(5) 0.1794(2) 0.6826(3) 0.0277(13) Uani 1 1 d . . .
H25 H 0.3919 0.2069 0.6704 0.033 Uiso 1 1 calc R . .
C26 C 0.5661(5) 0.1836(2) 0.6496(3) 0.0236(12) Uani 1 1 d . . .
H26 H 0.5801 0.2132 0.6120 0.028 Uiso 1 1 calc R . .
C27 C 0.6607(5) 0.1463(2) 0.6689(3) 0.0178(11) Uani 1 1 d . . .
C28 C 0.7771(5) 0.1512(2) 0.6224(3) 0.0230(12) Uani 1 1 d . . .
H28 H 0.8374 0.1235 0.6454 0.028 Uiso 1 1 calc R . .
C29 C 0.8324(5) 0.2123(2) 0.6252(3) 0.0313(14) Uani 1 1 d . . .
H29A H 0.7753 0.2400 0.6020 0.047 Uiso 1 1 calc R . .
H29B H 0.9082 0.2127 0.5956 0.047 Uiso 1 1 calc R . .
H29C H 0.8491 0.2231 0.6799 0.047 Uiso 1 1 calc R . .
C30 C 0.7530(5) 0.1335(2) 0.5369(3) 0.0318(14) Uani 1 1 d . . .
H30A H 0.7168 0.0947 0.5355 0.048 Uiso 1 1 calc R . .
H30B H 0.8297 0.1331 0.5082 0.048 Uiso 1 1 calc R . .
H30C H 0.6973 0.1613 0.5123 0.048 Uiso 1 1 calc R . .
C31 C 0.4846(5) 0.0469(2) 0.8103(3) 0.0215(12) Uani 1 1 d . . .
H31 H 0.5536 0.0190 0.8151 0.026 Uiso 1 1 calc R . .
C32 C 0.4540(5) 0.0695(2) 0.8925(3) 0.0252(13) Uani 1 1 d . . .
H32A H 0.5249 0.0892 0.9149 0.038 Uiso 1 1 calc R . .
H32B H 0.4317 0.0368 0.9262 0.038 Uiso 1 1 calc R . .
H32C H 0.3860 0.0967 0.8888 0.038 Uiso 1 1 calc R . .
C33 C 0.3733(5) 0.0143(2) 0.7780(3) 0.0272(13) Uani 1 1 d . . .
H33A H 0.3025 0.0399 0.7786 0.041 Uiso 1 1 calc R . .
H33B H 0.3576 -0.0197 0.8108 0.041 Uiso 1 1 calc R . .
H33C H 0.3888 0.0018 0.7240 0.041 Uiso 1 1 calc R . .
C34 C 0.7828(4) 0.0492(2) 0.9247(3) 0.0172(11) Uani 1 1 d . . .
H34 H 0.6936 0.0421 0.9193 0.021 Uiso 1 1 calc R . .
C35 C 0.8025(5) 0.0719(2) 1.0090(3) 0.0259(13) Uani 1 1 d . . .
H35A H 0.7808 0.0416 1.0467 0.039 Uiso 1 1 calc R . .
H35B H 0.7513 0.1060 1.0175 0.039 Uiso 1 1 calc R . .
H35C H 0.8878 0.0825 1.0165 0.039 Uiso 1 1 calc R . .
C36 C 0.8431(5) -0.0109(2) 0.9168(3) 0.0269(13) Uani 1 1 d . . .
H36A H 0.9310 -0.0070 0.9241 0.040 Uiso 1 1 calc R . .
H36B H 0.8258 -0.0268 0.8646 0.040 Uiso 1 1 calc R . .
H36C H 0.8108 -0.0370 0.9569 0.040 Uiso 1 1 calc R . .
C37 C 0.7878(4) 0.1770(2) 0.8572(3) 0.0204(12) Uani 1 1 d . . .
H37 H 0.8032 0.1972 0.8063 0.025 Uiso 1 1 calc R . .
C38 C 0.8776(5) 0.2036(2) 0.9175(3) 0.0239(12) Uani 1 1 d . . .
H38A H 0.8562 0.2442 0.9269 0.036 Uiso 1 1 calc R . .
H38B H 0.9602 0.2015 0.8969 0.036 Uiso 1 1 calc R . .
H38C H 0.8734 0.1820 0.9669 0.036 Uiso 1 1 calc R . .
C39 C 0.6586(5) 0.1939(2) 0.8812(3) 0.0273(13) Uani 1 1 d . . .
H39A H 0.6381 0.1745 0.9304 0.041 Uiso 1 1 calc R . .
H39B H 0.6012 0.1821 0.8400 0.041 Uiso 1 1 calc R . .
H39C H 0.6541 0.2360 0.8885 0.041 Uiso 1 1 calc R . .
C40 C 0.9926(4) 0.0913(2) 0.8195(3) 0.0204(12) Uani 1 1 d . . .
H40 H 1.0036 0.0530 0.7930 0.024 Uiso 1 1 calc R . .
C41 C 1.0764(5) 0.0900(2) 0.8923(3) 0.0274(13) Uani 1 1 d . . .
H41A H 1.1583 0.0786 0.8766 0.041 Uiso 1 1 calc R . .
H41B H 1.0452 0.0620 0.9304 0.041 Uiso 1 1 calc R . .
H41C H 1.0790 0.1286 0.9163 0.041 Uiso 1 1 calc R . .
C42 C 1.0404(5) 0.1367(2) 0.7616(3) 0.0250(13) Uani 1 1 d . . .
H42A H 1.0382 0.1751 0.7862 0.037 Uiso 1 1 calc R . .
H42B H 0.9895 0.1369 0.7142 0.037 Uiso 1 1 calc R . .
H42C H 1.1241 0.1272 0.7476 0.037 Uiso 1 1 calc R . .
N1 N 0.7580(4) -0.08207(16) 0.7084(2) 0.0165(9) Uani 1 1 d . . .
N2 N 0.7426(3) 0.06796(16) 0.7557(2) 0.0145(9) Uani 1 1 d . . .
Si1 Si 0.69219(13) -0.11677(6) 0.62294(8) 0.0170(3) Uani 1 1 d . . .
Si2 Si 0.82395(12) 0.09738(6) 0.83973(8) 0.0158(3) Uani 1 1 d . . .
Cr1 Cr 0.79562(7) -0.00150(3) 0.70845(5) 0.01575(19) Uani 1 1 d . . .
I1 I 0.97619(3) 0.019072(14) 0.61608(2) 0.02306(11) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.415(7) . ?
C1 C2 1.416(7) . ?
C1 N1 1.457(6) . ?
C2 C3 1.394(7) . ?
C2 C10 1.532(7) . ?
C3 C4 1.384(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.506(7) . ?
C7 C9 1.539(7) . ?
C7 C8 1.542(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.520(7) . ?
C10 C11 1.530(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.535(7) . ?
C13 C15 1.552(7) . ?
C13 Si1 1.897(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(7) . ?
C16 C18 1.554(7) . ?
C16 Si1 1.895(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.504(8) . ?
C19 C21 1.534(7) . ?
C19 Si1 1.892(6) . ?
C19 H19 1.0000 . ?
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 1.418(7) . ?
C22 C27 1.420(7) . ?
C22 N2 1.465(6) . ?
C23 C24 1.390(7) . ?
C23 C31 1.516(7) . ?
C24 C25 1.377(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.517(7) . ?
C28 C30 1.534(7) . ?
C28 C29 1.538(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.534(7) . ?
C31 C33 1.539(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.543(7) . ?
C34 C36 1.544(7) . ?
C34 Si2 1.884(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.536(7) . ?
C37 C38 1.548(7) . ?
C37 Si2 1.905(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.536(7) . ?
C40 C41 1.541(7) . ?
C40 Si2 1.900(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N1 Si1 1.808(4) . ?
N1 Cr1 1.906(4) . ?
N2 Si2 1.815(4) . ?
N2 Cr1 1.889(4) . ?
Cr1 I1 2.5929(8) . ?

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
C6 C1 C2 119.2(4) . . ?
C6 C1 N1 120.5(4) . . ?
C2 C1 N1 120.3(4) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 C10 115.9(4) . . ?
C1 C2 C10 124.9(4) . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C7 117.4(5) . . ?
C1 C6 C7 123.7(4) . . ?
C6 C7 C9 111.5(4) . . ?
C6 C7 C8 112.9(4) . . ?
C9 C7 C8 108.0(4) . . ?
C6 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 107.4(4) . . ?
C12 C10 C2 114.3(4) . . ?
C11 C10 C2 109.7(4) . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C2 C10 H10 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 108.8(4) . . ?
C14 C13 Si1 119.6(3) . . ?
C15 C13 Si1 108.8(4) . . ?
C14 C13 H13 106.3 . . ?
C15 C13 H13 106.3 . . ?
Si1 C13 H13 106.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 108.0(4) . . ?
C17 C16 Si1 115.7(3) . . ?
C18 C16 Si1 115.1(4) . . ?
C17 C16 H16 105.7 . . ?
C18 C16 H16 105.7 . . ?
Si1 C16 H16 105.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 114.2(5) . . ?
C20 C19 Si1 119.7(4) . . ?
C21 C19 Si1 109.9(4) . . ?
C20 C19 H19 103.6 . . ?
C21 C19 H19 103.6 . . ?
Si1 C19 H19 103.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.4(4) . . ?
C23 C22 N2 121.5(4) . . ?
C27 C22 N2 120.1(4) . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 C31 116.5(4) . . ?
C22 C23 C31 124.1(4) . . ?
C25 C24 C23 122.1(5) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C24 118.3(5) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 122.7(5) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C22 118.8(5) . . ?
C26 C27 C28 117.8(4) . . ?
C22 C27 C28 123.2(4) . . ?
C27 C28 C30 109.6(4) . . ?
C27 C28 C29 113.0(4) . . ?
C30 C28 C29 109.8(4) . . ?
C27 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C29 C28 H28 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 112.2(4) . . ?
C23 C31 C33 111.1(4) . . ?
C32 C31 C33 108.1(4) . . ?
C23 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
C33 C31 H31 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.2(4) . . ?
C35 C34 Si2 118.8(3) . . ?
C36 C34 Si2 110.9(3) . . ?
C35 C34 H34 105.7 . . ?
C36 C34 H34 105.7 . . ?
Si2 C34 H34 105.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.2(4) . . ?
C39 C37 Si2 118.9(4) . . ?
C38 C37 Si2 110.6(3) . . ?
C39 C37 H37 106.1 . . ?
C38 C37 H37 106.1 . . ?
Si2 C37 H37 106.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 108.8(4) . . ?
C42 C40 Si2 114.1(3) . . ?
C41 C40 Si2 115.9(4) . . ?
C42 C40 H40 105.7 . . ?
C41 C40 H40 105.7 . . ?
Si2 C40 H40 105.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 Si1 118.3(3) . . ?
C1 N1 Cr1 120.2(3) . . ?
Si1 N1 Cr1 121.2(2) . . ?
C22 N2 Si2 116.1(3) . . ?
C22 N2 Cr1 123.8(3) . . ?
Si2 N2 Cr1 120.1(2) . . ?
N1 Si1 C19 108.9(2) . . ?
N1 Si1 C16 109.9(2) . . ?
C19 Si1 C16 105.6(2) . . ?
N1 Si1 C13 113.2(2) . . ?
C19 Si1 C13 107.9(2) . . ?
C16 Si1 C13 111.2(2) . . ?
N2 Si2 C34 105.3(2) . . ?
N2 Si2 C40 107.8(2) . . ?
C34 Si2 C40 109.8(2) . . ?
N2 Si2 C37 112.4(2) . . ?
C34 Si2 C37 113.5(2) . . ?
C40 Si2 C37 107.9(2) . . ?
N2 Cr1 N1 139.49(17) . . ?
N2 Cr1 I1 110.19(12) . . ?
N1 Cr1 I1 110.31(12) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.109
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1020644'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H79 Cr N2 Si2'
_chemical_formula_weight         732.26

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0453(7)
_cell_length_b                   23.1010(16)
_cell_length_c                   16.8139(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.156(3)
_cell_angle_gamma                90.00
_cell_volume                     4290.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.32

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            47476
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.41
_reflns_number_total             7802
_reflns_number_gt                6897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Crystal displays psuedo-merohedral twinning which was addressed using a TWIN law and BASF instruction. There is also a small degree of molecular disorder which was modeled using the heavy atoms (Cr and two Si).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0534P)²+4.4311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7802
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3682(3) 0.10290(13) 0.23133(18) 0.0131(7) Uani 1 1 d . . .
C2 C 0.4868(3) 0.09252(14) 0.26178(19) 0.0148(7) Uani 1 1 d . H .
C3 C 0.5797(3) 0.12955(14) 0.2412(2) 0.0194(7) Uani 1 1 d . . .
H3 H 0.6576 0.1236 0.2640 0.023 Uiso 1 1 calc R H .
C4 C 0.5635(3) 0.17500(14) 0.1887(2) 0.0231(8) Uani 1 1 d . H .
H4 H 0.6282 0.2006 0.1766 0.028 Uiso 1 1 calc R . .
C5 C 0.4511(3) 0.18209(14) 0.1545(2) 0.0212(8) Uani 1 1 d . . .
H5 H 0.4397 0.2122 0.1168 0.025 Uiso 1 1 calc R H .
C6 C 0.3534(3) 0.14645(13) 0.17353(19) 0.0154(7) Uani 1 1 d . H .
C7 C 0.2381(3) 0.15569(13) 0.12707(18) 0.0143(7) Uani 1 1 d . . .
H7 H 0.1756 0.1288 0.1489 0.017 Uiso 1 1 calc R H .
C8 C 0.2579(3) 0.13980(14) 0.03917(19) 0.0196(8) Uani 1 1 d . H .
H8A H 0.1805 0.1418 0.0106 0.029 Uiso 1 1 calc R . .
H8B H 0.2903 0.1004 0.0356 0.029 Uiso 1 1 calc R . .
H8C H 0.3153 0.1670 0.0153 0.029 Uiso 1 1 calc R . .
C9 C 0.1875(3) 0.21713(14) 0.1321(2) 0.0230(8) Uani 1 1 d . H .
H9A H 0.2459 0.2444 0.1092 0.035 Uiso 1 1 calc R . .
H9B H 0.1729 0.2272 0.1878 0.035 Uiso 1 1 calc R . .
H9C H 0.1112 0.2193 0.1023 0.035 Uiso 1 1 calc R . .
C10 C 0.5182(3) 0.04230(14) 0.31552(19) 0.0164(7) Uani 1 1 d . . .
H10 H 0.4466 0.0159 0.3183 0.020 Uiso 1 1 calc R H .
C11 C 0.5499(3) 0.06206(15) 0.4005(2) 0.0208(8) Uani 1 1 d . H .
H11A H 0.6162 0.0902 0.3985 0.031 Uiso 1 1 calc R . .
H11B H 0.5750 0.0285 0.4322 0.031 Uiso 1 1 calc R . .
H11C H 0.4787 0.0800 0.4249 0.031 Uiso 1 1 calc R . .
C12 C 0.6259(3) 0.00817(14) 0.2819(2) 0.0216(8) Uani 1 1 d . H .
H12A H 0.6106 -0.0010 0.2258 0.032 Uiso 1 1 calc R . .
H12B H 0.6361 -0.0278 0.3120 0.032 Uiso 1 1 calc R . .
H12C H 0.6996 0.0315 0.2864 0.032 Uiso 1 1 calc R . .
C13 C 0.2186(3) 0.04782(13) 0.42949(18) 0.0159(7) Uani 1 1 d . . .
H13 H 0.3074 0.0397 0.4269 0.019 Uiso 1 1 calc R A 1
C14 C 0.1550(3) -0.01113(14) 0.4177(2) 0.0230(8) Uani 1 1 d . H .
H14A H 0.1830 -0.0384 0.4584 0.034 Uiso 1 1 calc R . .
H14B H 0.1744 -0.0264 0.3648 0.034 Uiso 1 1 calc R . .
H14C H 0.0672 -0.0060 0.4222 0.034 Uiso 1 1 calc R . .
C15 C 0.1943(3) 0.07000(15) 0.51457(19) 0.0215(8) Uani 1 1 d . H .
H15A H 0.1093 0.0817 0.5192 0.032 Uiso 1 1 calc R . .
H15B H 0.2467 0.1033 0.5257 0.032 Uiso 1 1 calc R . .
H15C H 0.2115 0.0391 0.5529 0.032 Uiso 1 1 calc R . .
C16 C 0.0156(3) 0.09567(14) 0.3189(2) 0.0180(7) Uani 1 1 d . . .
H16 H 0.0028 0.0582 0.2904 0.022 Uiso 1 1 calc R B 1
C17 C -0.0285(3) 0.14281(15) 0.2615(2) 0.0211(8) Uani 1 1 d . H .
H17A H -0.1123 0.1348 0.2458 0.032 Uiso 1 1 calc R . .
H17B H 0.0230 0.1432 0.2142 0.032 Uiso 1 1 calc R . .
H17C H -0.0244 0.1806 0.2879 0.032 Uiso 1 1 calc R . .
C18 C -0.0701(3) 0.09394(16) 0.3911(2) 0.0243(8) Uani 1 1 d . H .
H18A H -0.0588 0.1290 0.4232 0.036 Uiso 1 1 calc R . .
H18B H -0.0519 0.0598 0.4236 0.036 Uiso 1 1 calc R . .
H18C H -0.1542 0.0920 0.3725 0.036 Uiso 1 1 calc R . .
C19 C 0.2269(3) 0.17693(13) 0.36510(18) 0.0143(7) Uani 1 1 d . . .
H19 H 0.2166 0.1983 0.3138 0.017 Uiso 1 1 calc R C 1
C20 C 0.1371(3) 0.20444(14) 0.4236(2) 0.0218(8) Uani 1 1 d . H .
H20A H 0.1416 0.1842 0.4748 0.033 Uiso 1 1 calc R . .
H20B H 0.0548 0.2013 0.4021 0.033 Uiso 1 1 calc R . .
H20C H 0.1575 0.2453 0.4312 0.033 Uiso 1 1 calc R . .
C21 C 0.3558(3) 0.19006(16) 0.3937(2) 0.0275(9) Uani 1 1 d . H .
H21A H 0.3646 0.2318 0.4023 0.041 Uiso 1 1 calc R . .
H21B H 0.4139 0.1773 0.3533 0.041 Uiso 1 1 calc R . .
H21C H 0.3713 0.1694 0.4436 0.041 Uiso 1 1 calc R . .
C22 C 0.1975(3) -0.11664(12) 0.26664(19) 0.0170(7) Uani 1 1 d . H .
C23 C 0.0741(3) -0.13220(13) 0.2737(2) 0.0184(7) Uani 1 1 d . . .
C24 C 0.0387(4) -0.16751(15) 0.3368(2) 0.0271(9) Uani 1 1 d . . .
H24 H -0.0443 -0.1774 0.3423 0.032 Uiso 1 1 calc R . .
C25 C 0.1213(4) -0.18837(17) 0.3915(2) 0.0337(10) Uani 1 1 d . . .
H25 H 0.0956 -0.2129 0.4336 0.040 Uiso 1 1 calc R . .
C26 C 0.2413(4) -0.17310(14) 0.3844(2) 0.0255(9) Uani 1 1 d . . .
H26 H 0.2984 -0.1877 0.4218 0.031 Uiso 1 1 calc R . .
C27 C 0.2810(3) -0.13667(13) 0.32346(19) 0.0174(7) Uani 1 1 d . . .
C28 C 0.4135(3) -0.11867(14) 0.3264(2) 0.0201(8) Uani 1 1 d . . .
H28 H 0.4287 -0.0910 0.2818 0.024 Uiso 1 1 calc R . .
C29 C 0.5028(4) -0.16849(16) 0.3191(2) 0.0299(9) Uani 1 1 d . . .
H29A H 0.5855 -0.1531 0.3175 0.045 Uiso 1 1 calc R . .
H29B H 0.4862 -0.1901 0.2702 0.045 Uiso 1 1 calc R . .
H29C H 0.4943 -0.1943 0.3650 0.045 Uiso 1 1 calc R . .
C30 C 0.4412(3) -0.08758(15) 0.4053(2) 0.0224(8) Uani 1 1 d . . .
H30A H 0.3889 -0.0535 0.4103 0.034 Uiso 1 1 calc R . .
H30B H 0.5262 -0.0754 0.4060 0.034 Uiso 1 1 calc R . .
H30C H 0.4261 -0.1140 0.4497 0.034 Uiso 1 1 calc R . .
C31 C -0.0235(3) -0.11247(13) 0.2158(2) 0.0184(7) Uani 1 1 d . . .
H31 H 0.0177 -0.0962 0.1679 0.022 Uiso 1 1 calc R . .
C32 C -0.1052(3) -0.16217(15) 0.1882(2) 0.0253(8) Uani 1 1 d . . .
H32A H -0.0551 -0.1948 0.1708 0.038 Uiso 1 1 calc R . .
H32B H -0.1559 -0.1490 0.1438 0.038 Uiso 1 1 calc R . .
H32C H -0.1570 -0.1745 0.2323 0.038 Uiso 1 1 calc R . .
C33 C -0.1007(3) -0.06471(15) 0.2521(2) 0.0271(9) Uani 1 1 d . . .
H33A H -0.1459 -0.0802 0.2974 0.041 Uiso 1 1 calc R . .
H33B H -0.1577 -0.0501 0.2121 0.041 Uiso 1 1 calc R . .
H33C H -0.0484 -0.0331 0.2702 0.041 Uiso 1 1 calc R . .
C34 C 0.3259(3) -0.19267(13) 0.1232(2) 0.0179(7) Uani 1 1 d . . .
H34 H 0.3929 -0.1958 0.1631 0.021 Uiso 1 1 calc R D 1
C35 C 0.3783(3) -0.21568(15) 0.0441(2) 0.0229(8) Uani 1 1 d . H .
H35A H 0.4074 -0.2554 0.0517 0.034 Uiso 1 1 calc R . .
H35B H 0.4457 -0.1910 0.0274 0.034 Uiso 1 1 calc R . .
H35C H 0.3150 -0.2153 0.0032 0.034 Uiso 1 1 calc R . .
C36 C 0.2274(3) -0.23380(13) 0.1514(2) 0.0237(8) Uani 1 1 d . H .
H36A H 0.1582 -0.2318 0.1149 0.036 Uiso 1 1 calc R . .
H36B H 0.2015 -0.2227 0.2049 0.036 Uiso 1 1 calc R . .
H36C H 0.2591 -0.2734 0.1525 0.036 Uiso 1 1 calc R . .
C37 C 0.4428(3) -0.07684(14) 0.0863(2) 0.0157(7) Uani 1 1 d . . .
H37 H 0.4546 -0.0836 0.0281 0.019 Uiso 1 1 calc R E 1
C38 C 0.5567(3) -0.10042(14) 0.1274(2) 0.0203(8) Uani 1 1 d . H .
H38A H 0.6280 -0.0796 0.1078 0.030 Uiso 1 1 calc R . .
H38B H 0.5652 -0.1418 0.1155 0.030 Uiso 1 1 calc R . .
H38C H 0.5498 -0.0950 0.1850 0.030 Uiso 1 1 calc R . .
C39 C 0.4350(3) -0.01087(14) 0.0968(2) 0.0199(8) Uani 1 1 d . H .
H39A H 0.4290 -0.0016 0.1536 0.030 Uiso 1 1 calc R . .
H39B H 0.3632 0.0038 0.0690 0.030 Uiso 1 1 calc R . .
H39C H 0.5077 0.0073 0.0747 0.030 Uiso 1 1 calc R . .
C40 C 0.1849(3) -0.09677(14) 0.02582(19) 0.0186(7) Uani 1 1 d . . .
H40 H 0.1367 -0.0621 0.0420 0.022 Uiso 1 1 calc R F 1
C41 C 0.0921(3) -0.14449(16) 0.0081(2) 0.0265(8) Uani 1 1 d . H .
H41A H 0.1339 -0.1786 -0.0130 0.040 Uiso 1 1 calc R . .
H41B H 0.0335 -0.1304 -0.0313 0.040 Uiso 1 1 calc R . .
H41C H 0.0497 -0.1549 0.0571 0.040 Uiso 1 1 calc R . .
C42 C 0.2463(3) -0.08031(16) -0.0526(2) 0.0246(8) Uani 1 1 d . H .
H42A H 0.2995 -0.1119 -0.0696 0.037 Uiso 1 1 calc R . .
H42B H 0.2943 -0.0450 -0.0450 0.037 Uiso 1 1 calc R . .
H42C H 0.1845 -0.0735 -0.0935 0.037 Uiso 1 1 calc R . .
C43 C 0.0754(3) 0.02430(14) 0.1290(2) 0.0167(7) Uani 1 1 d . . .
H43A H 0.0264 0.0556 0.1516 0.025 Uiso 1 1 calc R G 1
H43B H 0.0238 -0.0093 0.1184 0.025 Uiso 1 1 calc R G 1
H43C H 0.1123 0.0375 0.0792 0.025 Uiso 1 1 calc R G 1
N1 N 0.2640(2) 0.06995(10) 0.25922(14) 0.0101(5) Uani 1 1 d . H .
N2 N 0.2375(2) -0.07964(10) 0.20142(15) 0.0106(5) Uani 1 1 d . . .
Si1 Si 0.18442(8) 0.09844(4) 0.34341(5) 0.0089(2) Uani 0.9438(19) 1 d P H 1
Si2 Si 0.29316(9) -0.11227(3) 0.11263(5) 0.0096(2) Uani 0.9438(19) 1 d P H 1
Cr1 Cr 0.20945(5) 0.00160(2) 0.20838(3) 0.00782(15) Uani 0.9438(19) 1 d P H 1
Cr1A Cr 0.2918(12) 0.0032(4) 0.2083(6) 0.021(3) Uiso 0.0562(19) 1 d P H 2
Si1A Si 0.3046(17) 0.1006(7) 0.3441(11) 0.024(4) Uiso 0.0562(19) 1 d P H 2
Si2A Si 0.2020(18) -0.1090(7) 0.1100(10) 0.022(4) Uiso 0.0562(19) 1 d P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.408(4) . ?
C1 C2 1.426(5) . ?
C1 N1 1.458(4) . ?
C1 Si1A 2.024(18) . ?
C1 Cr1A 2.483(11) . ?
C2 C3 1.381(5) . ?
C2 C10 1.510(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.507(5) . ?
C7 C9 1.528(4) . ?
C7 C8 1.539(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.536(5) . ?
C10 C11 1.539(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.544(4) . ?
C13 C14 1.545(4) . ?
C13 Si1 1.898(3) . ?
C13 Si1A 2.111(18) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.534(5) . ?
C16 C18 1.543(5) . ?
C16 Si1 1.909(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.531(5) . ?
C19 C20 1.537(5) . ?
C19 Si1 1.908(3) . ?
C19 Si1A 1.993(18) . ?
C19 H19 1.0000 . ?
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 C27 1.404(5) . ?
C22 C23 1.415(5) . ?
C22 N2 1.460(4) . ?
C23 C24 1.395(5) . ?
C23 C31 1.520(5) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.522(5) . ?
C28 C29 1.521(5) . ?
C28 C30 1.538(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.524(5) . ?
C31 C32 1.532(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.521(5) . ?
C34 C35 1.545(5) . ?
C34 Si2 1.900(3) . ?
C34 Si2A 2.379(19) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(5) . ?
C37 C39 1.537(4) . ?
C37 Si2 1.898(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Si2A 1.455(18) . ?
C40 C42 1.533(5) . ?
C40 C41 1.534(5) . ?
C40 Si2 1.918(3) . ?
C40 H40 1.0000 . ?
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 Cr1 2.058(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 Si1A 1.654(18) . ?
N1 Cr1A 1.791(10) . ?
N1 Si1 1.793(3) . ?
N1 Cr1 1.893(2) . ?
N2 Si2A 1.724(18) . ?
N2 Si2 1.783(3) . ?
N2 Cr1 1.906(2) . ?
N2 Cr1A 2.008(10) . ?

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
C6 C1 C2 118.2(3) . . ?
C6 C1 N1 120.3(3) . . ?
C2 C1 N1 121.5(3) . . ?
C6 C1 Si1A 128.7(5) . . ?
C2 C1 Si1A 88.9(6) . . ?
N1 C1 Si1A 53.8(5) . . ?
C6 C1 Cr1A 121.1(3) . . ?
C2 C1 Cr1A 102.2(3) . . ?
N1 C1 Cr1A 45.4(3) . . ?
Si1A C1 Cr1A 90.2(6) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C10 117.1(3) . . ?
C1 C2 C10 123.6(3) . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 116.8(3) . . ?
C1 C6 C7 123.7(3) . . ?
C6 C7 C9 114.3(3) . . ?
C6 C7 C8 110.0(3) . . ?
C9 C7 C8 109.1(3) . . ?
C6 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 110.5(3) . . ?
C2 C10 C11 112.3(3) . . ?
C12 C10 C11 108.6(3) . . ?
C2 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.4(3) . . ?
C15 C13 Si1 117.9(2) . . ?
C14 C13 Si1 110.8(2) . . ?
C15 C13 Si1A 121.2(5) . . ?
C14 C13 Si1A 128.8(5) . . ?
Si1 C13 Si1A 38.2(5) . . ?
C15 C13 H13 106.0 . . ?
C14 C13 H13 106.0 . . ?
Si1 C13 H13 106.0 . . ?
Si1A C13 H13 68.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 108.6(3) . . ?
C17 C16 Si1 114.9(2) . . ?
C18 C16 Si1 115.6(2) . . ?
C17 C16 H16 105.6 . . ?
C18 C16 H16 105.6 . . ?
Si1 C16 H16 105.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 108.6(3) . . ?
C21 C19 Si1 118.4(2) . . ?
C20 C19 Si1 110.9(2) . . ?
C21 C19 Si1A 80.2(6) . . ?
C20 C19 Si1A 139.3(6) . . ?
Si1 C19 Si1A 39.7(5) . . ?
C21 C19 H19 106.0 . . ?
C20 C19 H19 106.0 . . ?
Si1 C19 H19 106.0 . . ?
Si1A C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.3(3) . . ?
C27 C22 N2 120.3(3) . . ?
C23 C22 N2 120.4(3) . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 C31 117.6(3) . . ?
C22 C23 C31 123.5(3) . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 119.4(3) . . ?
C26 C27 C28 116.4(3) . . ?
C22 C27 C28 124.1(3) . . ?
C29 C28 C27 114.5(3) . . ?
C29 C28 C30 107.1(3) . . ?
C27 C28 C30 110.1(3) . . ?
C29 C28 H28 108.3 . . ?
C27 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 111.0(3) . . ?
C23 C31 C32 112.7(3) . . ?
C33 C31 C32 109.5(3) . . ?
C23 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 108.8(3) . . ?
C36 C34 Si2 120.2(2) . . ?
C35 C34 Si2 109.1(2) . . ?
C36 C34 Si2A 97.2(5) . . ?
C35 C34 Si2A 114.6(5) . . ?
Si2 C34 Si2A 24.2(5) . . ?
C36 C34 H34 105.9 . . ?
C35 C34 H34 105.9 . . ?
Si2 C34 H34 105.9 . . ?
Si2A C34 H34 123.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.3(3) . . ?
C38 C37 Si2 117.1(2) . . ?
C39 C37 Si2 110.6(2) . . ?
C38 C37 H37 106.0 . . ?
C39 C37 H37 106.0 . . ?
Si2 C37 H37 106.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2A C40 C42 146.0(8) . . ?
Si2A C40 C41 97.7(8) . . ?
C42 C40 C41 107.9(3) . . ?
Si2A C40 Si2 31.2(8) . . ?
C42 C40 Si2 115.1(2) . . ?
C41 C40 Si2 115.4(2) . . ?
Si2A C40 H40 87.6 . . ?
C42 C40 H40 105.9 . . ?
C41 C40 H40 105.9 . . ?
Si2 C40 H40 105.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 Si1A 80.9(6) . . ?
C1 N1 Cr1A 99.2(4) . . ?
Si1A N1 Cr1A 137.2(7) . . ?
C1 N1 Si1 116.81(19) . . ?
Si1A N1 Si1 45.1(6) . . ?
Cr1A N1 Si1 141.1(4) . . ?
C1 N1 Cr1 122.71(19) . . ?
Si1A N1 Cr1 146.3(6) . . ?
Cr1A N1 Cr1 28.4(4) . . ?
Si1 N1 Cr1 120.45(14) . . ?
C22 N2 Si2A 111.8(6) . . ?
C22 N2 Si2 119.15(19) . . ?
Si2A N2 Si2 33.5(7) . . ?
C22 N2 Cr1 118.75(19) . . ?
Si2A N2 Cr1 113.9(6) . . ?
Si2 N2 Cr1 121.61(13) . . ?
C22 N2 Cr1A 127.2(4) . . ?
Si2A N2 Cr1A 119.6(6) . . ?
Si2 N2 Cr1A 110.4(3) . . ?
Cr1 N2 Cr1A 26.7(4) . . ?
N1 Si1 C13 106.21(13) . . ?
N1 Si1 C19 112.27(13) . . ?
C13 Si1 C19 113.04(14) . . ?
N1 Si1 C16 107.31(14) . . ?
C13 Si1 C16 109.64(15) . . ?
C19 Si1 C16 108.21(14) . . ?
N2 Si2 C37 108.38(13) . . ?
N2 Si2 C34 113.64(13) . . ?
C37 Si2 C34 106.11(15) . . ?
N2 Si2 C40 110.03(13) . . ?
C37 Si2 C40 106.48(15) . . ?
C34 Si2 C40 111.81(15) . . ?
N1 Cr1 N2 142.89(11) . . ?
N1 Cr1 C43 107.92(12) . . ?
N2 Cr1 C43 109.14(12) . . ?
N1 Cr1A N2 142.8(7) . . ?
N1 Cr1A C1 35.4(2) . . ?
N2 Cr1A C1 173.8(6) . . ?
N1 Si1A C19 114.6(10) . . ?
N1 Si1A C1 45.4(5) . . ?
C19 Si1A C1 107.1(8) . . ?
N1 Si1A C13 102.6(9) . . ?
C19 Si1A C13 101.3(8) . . ?
C1 Si1A C13 144.1(9) . . ?
C40 Si2A N2 145.0(12) . . ?
C40 Si2A C34 108.7(9) . . ?
N2 Si2A C34 96.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.067
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1020645'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H112 Cr N3 Si2'
_chemical_formula_weight         959.68

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   14.7215(4)
_cell_length_b                   28.4194(8)
_cell_length_c                   14.8687(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.949(2)
_cell_angle_gamma                90
_cell_volume                     6219.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.36

_exptl_crystal_description       ?
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_F_000             2132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            36473
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11368
_reflns_number_gt                7353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+7.1117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11368
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.56029(17) 0.65421(9) 0.69402(19) 0.0136(6) Uani 1 1 d . . . . .
C2 C 0.56402(18) 0.69330(10) 0.75453(19) 0.0162(6) Uani 1 1 d . . . . .
C3 C 0.58032(19) 0.73828(10) 0.7225(2) 0.0206(7) Uani 1 1 d . . . . .
H3 H 0.5825 0.7638 0.7638 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5935(2) 0.74716(10) 0.6320(2) 0.0224(7) Uani 1 1 d . . . . .
H4 H 0.6051 0.7782 0.6113 0.027 Uiso 1 1 calc R U . . .
C5 C 0.58939(19) 0.70974(10) 0.5725(2) 0.0198(7) Uani 1 1 d . . . . .
H5 H 0.5980 0.7155 0.5103 0.024 Uiso 1 1 calc R U . . .
C6 C 0.57307(18) 0.66392(10) 0.6010(2) 0.0161(6) Uani 1 1 d . . . . .
C7 C 0.55865(18) 0.62557(10) 0.5309(2) 0.0168(6) Uani 1 1 d . . . . .
H7 H 0.5602 0.5947 0.5630 0.020 Uiso 1 1 calc R U . . .
C8 C 0.6316(2) 0.62405(11) 0.4585(2) 0.0264(8) Uani 1 1 d . . . . .
H8A H 0.6311 0.6537 0.4249 0.040 Uiso 1 1 calc R U . . .
H8B H 0.6190 0.5979 0.4172 0.040 Uiso 1 1 calc R U . . .
H8C H 0.6914 0.6195 0.4872 0.040 Uiso 1 1 calc R U . . .
C9 C 0.46446(19) 0.63080(11) 0.4876(2) 0.0232(7) Uani 1 1 d . . . . .
H9A H 0.4184 0.6299 0.5344 0.035 Uiso 1 1 calc R U . . .
H9B H 0.4539 0.6050 0.4450 0.035 Uiso 1 1 calc R U . . .
H9C H 0.4607 0.6609 0.4556 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5483(2) 0.68702(10) 0.8542(2) 0.0213(7) Uani 1 1 d . . . . .
H10 H 0.5360 0.6529 0.8648 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4651(2) 0.71455(12) 0.8855(2) 0.0353(9) Uani 1 1 d . . . . .
H11A H 0.4545 0.7078 0.9491 0.053 Uiso 1 1 calc R U . . .
H11B H 0.4117 0.7052 0.8496 0.053 Uiso 1 1 calc R U . . .
H11C H 0.4758 0.7483 0.8778 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6325(2) 0.70016(12) 0.9098(2) 0.0363(9) Uani 1 1 d . . . . .
H12A H 0.6455 0.7337 0.9021 0.054 Uiso 1 1 calc R U . . .
H12B H 0.6844 0.6816 0.8896 0.054 Uiso 1 1 calc R U . . .
H12C H 0.6217 0.6936 0.9734 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6436(2) 0.56302(11) 0.8750(2) 0.0258(7) Uani 1 1 d . . . . .
H13 H 0.6586 0.5963 0.8910 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5615(2) 0.55008(13) 0.9327(2) 0.0399(9) Uani 1 1 d . . . . .
H14A H 0.5759 0.5565 0.9962 0.060 Uiso 1 1 calc R U . . .
H14B H 0.5474 0.5166 0.9251 0.060 Uiso 1 1 calc R U . . .
H14C H 0.5088 0.5690 0.9138 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7266(2) 0.53381(12) 0.9066(2) 0.0349(9) Uani 1 1 d . . . . .
H15A H 0.7800 0.5431 0.8723 0.052 Uiso 1 1 calc R U . . .
H15B H 0.7142 0.5003 0.8968 0.052 Uiso 1 1 calc R U . . .
H15C H 0.7383 0.5395 0.9708 0.052 Uiso 1 1 calc R U . . .
C16 C 0.72175(19) 0.57236(10) 0.6847(2) 0.0209(7) Uani 1 1 d . . . . .
H16 H 0.7021 0.5823 0.6229 0.025 Uiso 1 1 calc R U . . .
C17 C 0.77579(19) 0.61393(11) 0.7237(2) 0.0264(8) Uani 1 1 d . . . . .
H17A H 0.7366 0.6418 0.7260 0.040 Uiso 1 1 calc R U . . .
H17B H 0.8279 0.6205 0.6854 0.040 Uiso 1 1 calc R U . . .
H17C H 0.7975 0.6061 0.7845 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7844(2) 0.52990(12) 0.6717(2) 0.0310(8) Uani 1 1 d . . . . .
H18A H 0.8365 0.5392 0.6355 0.046 Uiso 1 1 calc R U . . .
H18B H 0.7508 0.5047 0.6408 0.046 Uiso 1 1 calc R U . . .
H18C H 0.8061 0.5186 0.7305 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5522(2) 0.50726(10) 0.7212(2) 0.0273(8) Uani 1 1 d . . . . .
H19 H 0.4939 0.5083 0.7547 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5250(2) 0.50301(11) 0.6218(2) 0.0334(9) Uani 1 1 d . . . . .
H20A H 0.4889 0.5305 0.6037 0.050 Uiso 1 1 calc R U . . .
H20B H 0.4890 0.4744 0.6125 0.050 Uiso 1 1 calc R U . . .
H20C H 0.5798 0.5015 0.5853 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6005(3) 0.46173(11) 0.7521(3) 0.0470(11) Uani 1 1 d . . . . .
H21A H 0.6599 0.4596 0.7236 0.070 Uiso 1 1 calc R U . . .
H21B H 0.5635 0.4345 0.7346 0.070 Uiso 1 1 calc R U . . .
H21C H 0.6088 0.4622 0.8176 0.070 Uiso 1 1 calc R U . . .
C22 C 0.23978(17) 0.64572(10) 0.78478(19) 0.0153(6) Uani 1 1 d . . . . .
C23 C 0.23422(18) 0.68662(10) 0.7290(2) 0.0175(7) Uani 1 1 d . . . . .
C24 C 0.21517(19) 0.73019(11) 0.7673(2) 0.0236(7) Uani 1 1 d . . . . .
H24 H 0.2111 0.7571 0.7294 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2021(2) 0.73562(11) 0.8584(2) 0.0245(7) Uani 1 1 d . . . . .
H25 H 0.1892 0.7657 0.8831 0.029 Uiso 1 1 calc R U . . .
C26 C 0.20815(19) 0.69626(11) 0.9130(2) 0.0245(7) Uani 1 1 d . . . . .
H26 H 0.1996 0.6998 0.9758 0.029 Uiso 1 1 calc R U . . .
C27 C 0.22634(18) 0.65179(10) 0.8789(2) 0.0188(7) Uani 1 1 d . . . . .
C28 C 0.23898(19) 0.61095(11) 0.9434(2) 0.0220(7) Uani 1 1 d . . . . .
H28 H 0.2413 0.5815 0.9067 0.026 Uiso 1 1 calc R U . . .
C29 C 0.1615(2) 0.60553(12) 1.0097(2) 0.0296(8) Uani 1 1 d . . . . .
H29A H 0.1715 0.5772 1.0461 0.044 Uiso 1 1 calc R U . . .
H29B H 0.1038 0.6028 0.9764 0.044 Uiso 1 1 calc R U . . .
H29C H 0.1597 0.6331 1.0491 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3300(2) 0.61541(12) 0.9942(2) 0.0319(8) Uani 1 1 d . . . . .
H30A H 0.3305 0.6445 1.0297 0.048 Uiso 1 1 calc R U . . .
H30B H 0.3795 0.6163 0.9510 0.048 Uiso 1 1 calc R U . . .
H30C H 0.3383 0.5883 1.0343 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2495(2) 0.68482(10) 0.6288(2) 0.0206(7) Uani 1 1 d . . . . .
H31 H 0.2690 0.6521 0.6137 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3248(2) 0.71834(11) 0.5991(2) 0.0299(8) Uani 1 1 d . . . . .
H32A H 0.3077 0.7508 0.6134 0.045 Uiso 1 1 calc R U . . .
H32B H 0.3332 0.7153 0.5341 0.045 Uiso 1 1 calc R U . . .
H32C H 0.3816 0.7104 0.6309 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1615(2) 0.69497(11) 0.5756(2) 0.0286(8) Uani 1 1 d . . . . .
H33A H 0.1421 0.7274 0.5871 0.043 Uiso 1 1 calc R U . . .
H33B H 0.1140 0.6731 0.5946 0.043 Uiso 1 1 calc R U . . .
H33C H 0.1722 0.6909 0.5112 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1707(2) 0.56107(10) 0.5873(2) 0.0224(7) Uani 1 1 d . . . . .
H34 H 0.1538 0.5947 0.5765 0.027 Uiso 1 1 calc R U . . .
C35 C 0.2571(2) 0.55282(12) 0.5332(2) 0.0295(8) Uani 1 1 d . . . . .
H35A H 0.3073 0.5710 0.5599 0.044 Uiso 1 1 calc R U . . .
H35B H 0.2468 0.5629 0.4709 0.044 Uiso 1 1 calc R U . . .
H35C H 0.2726 0.5193 0.5345 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0920(2) 0.53193(12) 0.5468(2) 0.0329(8) Uani 1 1 d . . . . .
H36A H 0.1040 0.4984 0.5565 0.049 Uiso 1 1 calc R U . . .
H36B H 0.0867 0.5382 0.4821 0.049 Uiso 1 1 calc R U . . .
H36C H 0.0352 0.5406 0.5759 0.049 Uiso 1 1 calc R U . . .
C37 C 0.08599(19) 0.55698(11) 0.7775(2) 0.0249(7) Uani 1 1 d . . . . .
H37 H 0.1036 0.5630 0.8417 0.030 Uiso 1 1 calc R U . . .
C38 C 0.0269(2) 0.59919(12) 0.7484(2) 0.0340(9) Uani 1 1 d . . . . .
H38A H -0.0260 0.6014 0.7874 0.051 Uiso 1 1 calc R U . . .
H38B H 0.0064 0.5949 0.6859 0.051 Uiso 1 1 calc R U . . .
H38C H 0.0627 0.6282 0.7534 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0288(2) 0.51187(12) 0.7783(3) 0.0358(9) Uani 1 1 d . . . . .
H39A H 0.0644 0.4863 0.8055 0.054 Uiso 1 1 calc R U . . .
H39B H 0.0114 0.5034 0.7165 0.054 Uiso 1 1 calc R U . . .
H39C H -0.0261 0.5172 0.8134 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2639(2) 0.50020(10) 0.7336(2) 0.0196(7) Uani 1 1 d . . . . .
H40 H 0.3239 0.5053 0.7046 0.024 Uiso 1 1 calc R U . . .
C41 C 0.2242(2) 0.45530(10) 0.6904(2) 0.0297(8) Uani 1 1 d . . . . .
H41A H 0.2640 0.4285 0.7042 0.045 Uiso 1 1 calc R U . . .
H41B H 0.2195 0.4595 0.6250 0.045 Uiso 1 1 calc R U . . .
H41C H 0.1637 0.4493 0.7144 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2854(2) 0.49178(11) 0.8336(2) 0.0296(8) Uani 1 1 d . . . . .
H42A H 0.3185 0.5189 0.8582 0.044 Uiso 1 1 calc R U . . .
H42B H 0.3228 0.4634 0.8403 0.044 Uiso 1 1 calc R U . . .
H42C H 0.2286 0.4876 0.8661 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3479(2) 0.75568(12) 1.1671(2) 0.0283(8) Uani 1 1 d . . . . .
H43A H 0.3004 0.7744 1.1968 0.034 Uiso 1 1 calc R U . . .
H43B H 0.3169 0.7340 1.1245 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4070(2) 0.78899(12) 1.1134(2) 0.0304(8) Uani 1 1 d . . . . .
H44A H 0.4596 0.7716 1.0892 0.037 Uiso 1 1 calc R U . . .
H44B H 0.4304 0.8144 1.1531 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3513(2) 0.81028(12) 1.0361(2) 0.0331(8) Uani 1 1 d . . . . .
H45A H 0.3336 0.7850 0.9935 0.040 Uiso 1 1 calc R U . . .
H45B H 0.2950 0.8241 1.0602 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4032(2) 0.84806(14) 0.9861(3) 0.0448(10) Uani 1 1 d . . . . .
H46A H 0.4180 0.8740 1.0273 0.067 Uiso 1 1 calc R U . . .
H46B H 0.3657 0.8599 0.9360 0.067 Uiso 1 1 calc R U . . .
H46C H 0.4595 0.8347 0.9628 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3263(2) 0.69984(11) 1.2908(2) 0.0329(8) Uani 1 1 d . . . . .
H47A H 0.2834 0.7231 1.3158 0.039 Uiso 1 1 calc R U . . .
H47B H 0.3577 0.6846 1.3425 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2706(2) 0.66226(11) 1.2417(2) 0.0359(9) Uani 1 1 d . . . . .
H48A H 0.3114 0.6382 1.2162 0.043 Uiso 1 1 calc R U . . .
H48B H 0.2351 0.6767 1.1917 0.043 Uiso 1 1 calc R U . . .
C49 C 0.2068(3) 0.63960(12) 1.3089(3) 0.0462(10) Uani 1 1 d . . . . .
H49A H 0.1707 0.6645 1.3380 0.055 Uiso 1 1 calc R U . . .
H49B H 0.2435 0.6237 1.3564 0.055 Uiso 1 1 calc R U . . .
C50 C 0.1420(3) 0.60370(14) 1.2655(3) 0.0532(11) Uani 1 1 d . . . . .
H50A H 0.1036 0.5899 1.3118 0.080 Uiso 1 1 calc R U . . .
H50B H 0.1773 0.5788 1.2367 0.080 Uiso 1 1 calc R U . . .
H50C H 0.1037 0.6194 1.2202 0.080 Uiso 1 1 calc R U . . .
C51 C 0.4514(2) 0.75647(12) 1.3045(2) 0.0312(8) Uani 1 1 d . . . . .
H51A H 0.4999 0.7728 1.2714 0.037 Uiso 1 1 calc R U . . .
H51B H 0.4813 0.7352 1.3488 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3970(2) 0.79337(11) 1.3560(2) 0.0288(8) Uani 1 1 d . . . . .
H52A H 0.3768 0.8186 1.3143 0.035 Uiso 1 1 calc R U . . .
H52B H 0.3423 0.7786 1.3816 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4551(2) 0.81438(12) 1.4313(2) 0.0288(8) Uani 1 1 d . . . . .
H53A H 0.4750 0.7890 1.4727 0.035 Uiso 1 1 calc R U . . .
H53B H 0.5101 0.8287 1.4053 0.035 Uiso 1 1 calc R U . . .
C54 C 0.4040(2) 0.85146(12) 1.4837(2) 0.0364(9) Uani 1 1 d . . . . .
H54A H 0.4426 0.8631 1.5332 0.055 Uiso 1 1 calc R U . . .
H54B H 0.3486 0.8376 1.5081 0.055 Uiso 1 1 calc R U . . .
H54C H 0.3877 0.8776 1.4437 0.055 Uiso 1 1 calc R U . . .
C55 C 0.4638(3) 0.69402(14) 1.1898(3) 0.0457(11) Uani 1 1 d . . . . .
H55A H 0.4294 0.6761 1.1436 0.055 Uiso 1 1 calc R U . . .
H55B H 0.5080 0.7140 1.1579 0.055 Uiso 1 1 calc R U . . .
C56 C 0.5147(3) 0.66069(14) 1.2448(3) 0.0501(11) Uani 1 1 d . . . . .
H56A H 0.4721 0.6414 1.2801 0.060 Uiso 1 1 calc R U . . .
H56B H 0.5549 0.6779 1.2874 0.060 Uiso 1 1 calc R U . . .
C57 C 0.5725(2) 0.62821(14) 1.1850(3) 0.0507(11) Uani 1 1 d . . . . .
H57A H 0.5836 0.5985 1.2182 0.061 Uiso 1 1 calc R U . . .
H57B H 0.5360 0.6203 1.1305 0.061 Uiso 1 1 calc R U . . .
C58 C 0.6629(3) 0.64696(13) 1.1551(3) 0.0524(11) Uani 1 1 d . . . . .
H58A H 0.6535 0.6763 1.1215 0.079 Uiso 1 1 calc R U . . .
H58B H 0.6921 0.6237 1.1164 0.079 Uiso 1 1 calc R U . . .
H58C H 0.7018 0.6531 1.2079 0.079 Uiso 1 1 calc R U . . .
N1 N 0.54018(14) 0.60861(8) 0.72429(16) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.26383(14) 0.60176(8) 0.74878(16) 0.0151(5) Uani 1 1 d . . . . .
N3 N 0.39682(18) 0.72659(9) 1.23801(19) 0.0299(7) Uani 1 1 d . . . . .
Si1 Si 0.61322(5) 0.56414(3) 0.74995(6) 0.01617(19) Uani 1 1 d . . . . .
Si2 Si 0.19655(5) 0.55646(3) 0.71329(6) 0.01580(19) Uani 1 1 d . . . . .
Cr1 Cr 0.40225(3) 0.60250(2) 0.73763(3) 0.01672(12) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 N1 1.405(3) . ?
C1 C6 1.426(4) . ?
C1 C2 1.430(4) . ?
C2 C3 1.387(4) . ?
C2 C10 1.514(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.520(4) . ?
C7 C9 1.526(4) . ?
C7 C8 1.534(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.525(4) . ?
C10 C11 1.533(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.539(4) . ?
C13 C15 1.544(4) . ?
C13 Si1 1.905(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.533(4) . ?
C16 C18 1.533(4) . ?
C16 Si1 1.897(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(5) . ?
C19 C21 1.543(4) . ?
C19 Si1 1.894(3) . ?
C19 H19 1.0000 . ?
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 N2 1.407(3) . ?
C22 C27 1.428(4) . ?
C22 C23 1.430(4) . ?
C23 C24 1.393(4) . ?
C23 C31 1.511(4) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.515(4) . ?
C28 C29 1.527(4) . ?
C28 C30 1.532(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.532(4) . ?
C31 C33 1.534(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.535(4) . ?
C34 C36 1.538(4) . ?
C34 Si2 1.910(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.534(4) . ?
C37 C38 1.540(4) . ?
C37 Si2 1.901(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.533(4) . ?
C40 C41 1.540(4) . ?
C40 Si2 1.903(3) . ?
C40 H40 1.0000 . ?
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 N3 1.513(4) . ?
C43 C44 1.520(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.520(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N3 1.516(4) . ?
C47 C48 1.526(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.526(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.532(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N3 1.523(4) . ?
C51 C52 1.533(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.520(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.518(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.450(5) . ?
C55 N3 1.539(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.547(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.507(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N1 Si1 1.699(2) . ?
N1 Cr1 2.051(2) . ?
N2 Si2 1.703(2) . ?
N2 Cr1 2.047(2) . ?

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 C1 C6 121.4(2) . . ?
N1 C1 C2 121.4(2) . . ?
C6 C1 C2 117.1(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C10 118.4(3) . . ?
C1 C2 C10 121.3(2) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 119.0(3) . . ?
C1 C6 C7 120.5(2) . . ?
C6 C7 C9 109.6(2) . . ?
C6 C7 C8 114.2(2) . . ?
C9 C7 C8 110.4(3) . . ?
C6 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 111.4(3) . . ?
C2 C10 C11 111.9(3) . . ?
C12 C10 C11 110.9(3) . . ?
C2 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.0(3) . . ?
C14 C13 Si1 112.0(2) . . ?
C15 C13 Si1 118.6(2) . . ?
C14 C13 H13 105.4 . . ?
C15 C13 H13 105.4 . . ?
Si1 C13 H13 105.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.2(2) . . ?
C17 C16 Si1 109.7(2) . . ?
C18 C16 Si1 118.8(2) . . ?
C17 C16 H16 105.7 . . ?
C18 C16 H16 105.7 . . ?
Si1 C16 H16 105.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 109.5(3) . . ?
C20 C19 Si1 113.6(2) . . ?
C21 C19 Si1 115.7(2) . . ?
C20 C19 H19 105.7 . . ?
C21 C19 H19 105.7 . . ?
Si1 C19 H19 105.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C27 121.4(3) . . ?
N2 C22 C23 120.9(2) . . ?
C27 C22 C23 117.6(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 C31 117.9(3) . . ?
C22 C23 C31 122.4(3) . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.4(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C27 122.2(3) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C22 119.8(3) . . ?
C26 C27 C28 119.3(3) . . ?
C22 C27 C28 120.7(3) . . ?
C27 C28 C29 113.6(2) . . ?
C27 C28 C30 110.2(2) . . ?
C29 C28 C30 110.3(3) . . ?
C27 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 112.5(3) . . ?
C23 C31 C33 111.3(2) . . ?
C32 C31 C33 110.1(3) . . ?
C23 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.8(3) . . ?
C35 C34 Si2 110.4(2) . . ?
C36 C34 Si2 118.9(2) . . ?
C35 C34 H34 105.6 . . ?
C36 C34 H34 105.6 . . ?
Si2 C34 H34 105.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 110.2(3) . . ?
C39 C37 Si2 118.2(2) . . ?
C38 C37 Si2 110.4(2) . . ?
C39 C37 H37 105.7 . . ?
C38 C37 H37 105.7 . . ?
Si2 C37 H37 105.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 110.2(3) . . ?
C42 C40 Si2 112.5(2) . . ?
C41 C40 Si2 115.9(2) . . ?
C42 C40 H40 105.8 . . ?
C41 C40 H40 105.8 . . ?
Si2 C40 H40 105.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 115.9(3) . . ?
N3 C43 H43A 108.3 . . ?
C44 C43 H43A 108.3 . . ?
N3 C43 H43B 108.3 . . ?
C44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 C45 109.7(3) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 112.4(3) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 C48 118.0(3) . . ?
N3 C47 H47A 107.8 . . ?
C48 C47 H47A 107.8 . . ?
N3 C47 H47B 107.8 . . ?
C48 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
C47 C48 C49 108.3(3) . . ?
C47 C48 H48A 110.0 . . ?
C49 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 C50 113.0(3) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C52 115.5(2) . . ?
N3 C51 H51A 108.4 . . ?
C52 C51 H51A 108.4 . . ?
N3 C51 H51B 108.4 . . ?
C52 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 C51 110.1(3) . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 C52 111.9(3) . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N3 117.3(3) . . ?
C56 C55 H55A 108.0 . . ?
N3 C55 H55A 108.0 . . ?
C56 C55 H55B 108.0 . . ?
N3 C55 H55B 108.0 . . ?
H55A C55 H55B 107.2 . . ?
C55 C56 C57 110.5(3) . . ?
C55 C56 H56A 109.6 . . ?
C57 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C57 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C56 117.1(3) . . ?
C58 C57 H57A 108.0 . . ?
C56 C57 H57A 108.0 . . ?
C58 C57 H57B 108.0 . . ?
C56 C57 H57B 108.0 . . ?
H57A C57 H57B 107.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 N1 Si1 128.49(18) . . ?
C1 N1 Cr1 108.86(16) . . ?
Si1 N1 Cr1 122.64(12) . . ?
C22 N2 Si2 129.84(18) . . ?
C22 N2 Cr1 106.19(16) . . ?
Si2 N2 Cr1 123.86(12) . . ?
C43 N3 C47 108.3(2) . . ?
C43 N3 C51 112.8(3) . . ?
C47 N3 C51 107.5(3) . . ?
C43 N3 C55 107.8(3) . . ?
C47 N3 C55 112.9(3) . . ?
C51 N3 C55 107.6(2) . . ?
N1 Si1 C19 106.76(13) . . ?
N1 Si1 C16 109.20(12) . . ?
C19 Si1 C16 112.94(14) . . ?
N1 Si1 C13 111.67(13) . . ?
C19 Si1 C13 107.97(15) . . ?
C16 Si1 C13 108.35(14) . . ?
N2 Si2 C37 109.70(13) . . ?
N2 Si2 C40 106.68(12) . . ?
C37 Si2 C40 112.04(13) . . ?
N2 Si2 C34 110.96(13) . . ?
C37 Si2 C34 109.48(14) . . ?
C40 Si2 C34 107.95(13) . . ?
N2 Cr1 N1 175.63(9) . . ?

_refine_diff_density_max         1.353
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.061

_shelxl_version_number           2014-1


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1020646'
