# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'Klaus Theopold'
'Gerald P. Buffone'
'Christopher Incarvito'
'Leonard A. MacAdams'
'Arnold L. Rheingold'

_publ_contact_author_name        'Prof Klaus Theopold'
_publ_contact_author_address     
;
Dept. of Chemistry & Biochem.
University of Delaware
Brown Laboratory
Newark
Delaware
19716
UNITED STATES OF AMERICA
;

_publ_contact_author_email       THEOPOLD@UDEL.EDU

_publ_section_title              
;
A stable alkyl hydride of a first row transition metal.
;

data_len16
_database_code_CSD               196911

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H62 Cr2 N4 Si'
_chemical_formula_weight         803.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.33630(10)
_cell_length_b                   20.9724(3)
_cell_length_c                   17.6709(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0100(10)
_cell_angle_gamma                90.00
_cell_volume                     4394.52(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5340
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.20

_exptl_crystal_description       plate
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16789
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7554
_reflns_number_gt                6069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         7554
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.539
_refine_ls_restrained_S_all      1.539
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.96295(5) 0.14378(3) 0.26712(4) 0.0201(2) Uani 1 1 d . . .
Cr2 Cr 0.89820(5) 0.24021(3) 0.17277(4) 0.0202(2) Uani 1 1 d . . .
H1 H 1.022(3) 0.2103(19) 0.242(2) 0.014(10) Uiso 1 1 d . . .
H2 H 0.832(4) 0.189(3) 0.298(3) 0.041(15) Uiso 1 1 d . . .
H3 H 0.736(4) 0.185(2) 0.222(3) 0.023(11) Uiso 1 1 d . . .
Si1 Si 0.74571(10) 0.27761(6) 0.28869(7) 0.0271(3) Uani 1 1 d . . .
N1 N 0.9022(3) 0.06819(17) 0.3197(2) 0.0245(8) Uani 1 1 d . . .
N2 N 1.1037(3) 0.09218(17) 0.2724(2) 0.0227(8) Uani 1 1 d . . .
N3 N 0.7686(3) 0.24052(16) 0.0700(2) 0.0224(8) Uani 1 1 d . . .
N4 N 0.9708(3) 0.31435(17) 0.1277(2) 0.0244(8) Uani 1 1 d . . .
C1 C 0.7343(4) 0.0875(2) 0.3679(3) 0.0371(12) Uani 1 1 d . . .
C2 C 0.6169(5) 0.0839(3) 0.3519(4) 0.0530(16) Uani 1 1 d . . .
H2A H 0.5823 0.0997 0.3900 0.064 Uiso 1 1 calc R . .
C3 C 0.5495(4) 0.0584(3) 0.2831(4) 0.0593(18) Uani 1 1 d . . .
H3A H 0.4699 0.0575 0.2738 0.071 Uiso 1 1 calc R . .
C4 C 0.5982(4) 0.0345(3) 0.2285(4) 0.0550(17) Uani 1 1 d . . .
H4A H 0.5517 0.0164 0.1815 0.066 Uiso 1 1 calc R . .
C5 C 0.7143(4) 0.0361(2) 0.2400(3) 0.0353(11) Uani 1 1 d . . .
C6 C 0.7816(3) 0.0626(2) 0.3096(3) 0.0268(10) Uani 1 1 d . . .
C7 C 0.8041(4) 0.1168(3) 0.4418(3) 0.0432(13) Uani 1 1 d . . .
H7A H 0.7552 0.1310 0.4738 0.065 Uiso 1 1 calc R . .
H7B H 0.8450 0.1534 0.4290 0.065 Uiso 1 1 calc R . .
H7C H 0.8581 0.0853 0.4713 0.065 Uiso 1 1 calc R . .
C8 C 0.7671(4) 0.0100(3) 0.1787(3) 0.0439(13) Uani 1 1 d . . .
H8A H 0.8491 0.0153 0.1969 0.066 Uiso 1 1 calc R . .
H8B H 0.7376 0.0333 0.1292 0.066 Uiso 1 1 calc R . .
H8C H 0.7487 -0.0353 0.1703 0.066 Uiso 1 1 calc R . .
C9 C 0.9157(4) -0.0267(2) 0.4054(3) 0.0288(10) Uani 1 1 d . . .
H9A H 0.8351 -0.0179 0.3966 0.043 Uiso 1 1 calc R . .
H9B H 0.9536 -0.0250 0.4620 0.043 Uiso 1 1 calc R . .
H9C H 0.9255 -0.0691 0.3851 0.043 Uiso 1 1 calc R . .
C10 C 0.9669(3) 0.0231(2) 0.3629(2) 0.0218(9) Uani 1 1 d . . .
C11 C 1.0837(4) 0.0165(2) 0.3707(3) 0.0271(10) Uani 1 1 d . . .
H11A H 1.1249 -0.0105 0.4117 0.033 Uiso 1 1 calc R . .
C12 C 1.1450(3) 0.0458(2) 0.3240(3) 0.0265(10) Uani 1 1 d . . .
C13 C 1.2625(4) 0.0200(2) 0.3326(3) 0.0366(11) Uani 1 1 d . . .
H13A H 1.2975 0.0434 0.2974 0.055 Uiso 1 1 calc R . .
H13B H 1.2579 -0.0253 0.3187 0.055 Uiso 1 1 calc R . .
H13C H 1.3083 0.0252 0.3872 0.055 Uiso 1 1 calc R . .
C14 C 1.1329(4) 0.0722(2) 0.1427(3) 0.0324(10) Uani 1 1 d . . .
C15 C 1.1892(4) 0.0849(3) 0.0861(3) 0.0411(12) Uani 1 1 d . . .
H15A H 1.1688 0.0624 0.0375 0.049 Uiso 1 1 calc R . .
C16 C 1.2745(4) 0.1298(3) 0.0997(3) 0.0431(13) Uani 1 1 d . . .
H16A H 1.3122 0.1382 0.0606 0.052 Uiso 1 1 calc R . .
C17 C 1.3045(4) 0.1624(3) 0.1704(3) 0.0395(12) Uani 1 1 d . . .
H17A H 1.3636 0.1929 0.1793 0.047 Uiso 1 1 calc R . .
C18 C 1.2507(3) 0.1518(2) 0.2291(3) 0.0309(11) Uani 1 1 d . . .
C19 C 1.1635(3) 0.1059(2) 0.2142(3) 0.0254(9) Uani 1 1 d . . .
C20 C 1.0409(4) 0.0223(3) 0.1284(3) 0.0433(13) Uani 1 1 d . . .
H20A H 1.0112 0.0198 0.1743 0.065 Uiso 1 1 calc R . .
H20B H 1.0720 -0.0192 0.1198 0.065 Uiso 1 1 calc R . .
H20C H 0.9800 0.0340 0.0818 0.065 Uiso 1 1 calc R . .
C21 C 1.2836(4) 0.1900(3) 0.3040(3) 0.0392(12) Uani 1 1 d . . .
H21A H 1.3452 0.2191 0.3026 0.059 Uiso 1 1 calc R . .
H21B H 1.3086 0.1611 0.3490 0.059 Uiso 1 1 calc R . .
H21C H 1.2186 0.2147 0.3091 0.059 Uiso 1 1 calc R . .
C22 C 0.7745(4) 0.1377(2) 0.0041(3) 0.0296(10) Uani 1 1 d . . .
C23 C 0.7262(4) 0.0794(2) -0.0216(3) 0.0360(11) Uani 1 1 d . . .
H23A H 0.7639 0.0512 -0.0480 0.043 Uiso 1 1 calc R . .
C24 C 0.6247(4) 0.0608(2) -0.0098(3) 0.0407(12) Uani 1 1 d . . .
H24A H 0.5935 0.0203 -0.0278 0.049 Uiso 1 1 calc R . .
C25 C 0.5688(4) 0.1011(2) 0.0279(3) 0.0373(12) Uani 1 1 d . . .
H25A H 0.4982 0.0884 0.0347 0.045 Uiso 1 1 calc R . .
C26 C 0.6139(4) 0.1606(2) 0.0568(3) 0.0296(10) Uani 1 1 d . . .
C27 C 0.7169(3) 0.1796(2) 0.0434(2) 0.0251(9) Uani 1 1 d . . .
C28 C 0.8850(4) 0.1581(3) -0.0092(3) 0.0403(12) Uani 1 1 d . . .
H28A H 0.9131 0.1242 -0.0370 0.061 Uiso 1 1 calc R . .
H28B H 0.9401 0.1660 0.0417 0.061 Uiso 1 1 calc R . .
H28C H 0.8738 0.1971 -0.0408 0.061 Uiso 1 1 calc R . .
C29 C 0.5499(4) 0.2027(3) 0.0983(3) 0.0354(11) Uani 1 1 d . . .
H29A H 0.4809 0.1809 0.1013 0.053 Uiso 1 1 calc R . .
H29B H 0.5300 0.2426 0.0690 0.053 Uiso 1 1 calc R . .
H29C H 0.5969 0.2119 0.1516 0.053 Uiso 1 1 calc R . .
C30 C 0.6308(4) 0.2875(3) -0.0452(3) 0.0353(11) Uani 1 1 d . . .
H30A H 0.5957 0.2455 -0.0465 0.053 Uiso 1 1 calc R . .
H30B H 0.6500 0.2948 -0.0947 0.053 Uiso 1 1 calc R . .
H30C H 0.5779 0.3205 -0.0383 0.053 Uiso 1 1 calc R . .
C31 C 0.7374(3) 0.2903(2) 0.0232(2) 0.0249(9) Uani 1 1 d . . .
C32 C 0.7983(4) 0.3479(2) 0.0332(3) 0.0263(9) Uani 1 1 d . . .
H32A H 0.7593 0.3842 0.0071 0.032 Uiso 1 1 calc R . .
C33 C 0.9103(4) 0.3576(2) 0.0777(3) 0.0278(10) Uani 1 1 d . . .
C34 C 0.9633(4) 0.4203(2) 0.0645(3) 0.0387(12) Uani 1 1 d . . .
H34A H 1.0409 0.4223 0.0984 0.058 Uiso 1 1 calc R . .
H34B H 0.9196 0.4557 0.0773 0.058 Uiso 1 1 calc R . .
H34C H 0.9637 0.4235 0.0093 0.058 Uiso 1 1 calc R . .
C35 C 1.1638(4) 0.3108(2) 0.1154(3) 0.0360(11) Uani 1 1 d . . .
C36 C 1.2794(4) 0.3242(3) 0.1459(4) 0.0460(14) Uani 1 1 d . . .
H36A H 1.3301 0.3136 0.1160 0.055 Uiso 1 1 calc R . .
C37 C 1.3197(4) 0.3524(3) 0.2181(4) 0.0490(15) Uani 1 1 d . . .
H37A H 1.3980 0.3610 0.2380 0.059 Uiso 1 1 calc R . .
C38 C 1.2459(4) 0.3687(3) 0.2628(3) 0.0427(13) Uani 1 1 d . . .
H38A H 1.2739 0.3882 0.3129 0.051 Uiso 1 1 calc R . .
C39 C 1.1293(4) 0.3559(2) 0.2325(3) 0.0357(11) Uani 1 1 d . . .
C40 C 1.0905(4) 0.3273(2) 0.1593(3) 0.0274(10) Uani 1 1 d . . .
C41 C 1.1208(4) 0.2777(3) 0.0362(3) 0.0436(13) Uani 1 1 d . . .
H41A H 1.0389 0.2720 0.0241 0.065 Uiso 1 1 calc R . .
H41B H 1.1571 0.2359 0.0383 0.065 Uiso 1 1 calc R . .
H41C H 1.1386 0.3037 -0.0048 0.065 Uiso 1 1 calc R . .
C42 C 1.0508(5) 0.3731(3) 0.2807(3) 0.0500(14) Uani 1 1 d . . .
H42A H 1.0938 0.3926 0.3303 0.075 Uiso 1 1 calc R . .
H42B H 1.0130 0.3346 0.2920 0.075 Uiso 1 1 calc R . .
H42C H 0.9941 0.4034 0.2514 0.075 Uiso 1 1 calc R . .
C43 C 0.8043(4) 0.2045(2) 0.2527(3) 0.0239(9) Uani 1 1 d . . .
C44 C 0.6058(4) 0.2598(3) 0.3085(3) 0.0433(13) Uani 1 1 d . . .
H44A H 0.5517 0.2453 0.2598 0.065 Uiso 1 1 calc R . .
H44B H 0.5771 0.2985 0.3273 0.065 Uiso 1 1 calc R . .
H44C H 0.6159 0.2264 0.3485 0.065 Uiso 1 1 calc R . .
C45 C 0.8421(4) 0.3047(3) 0.3855(3) 0.0420(12) Uani 1 1 d . . .
H45A H 0.9164 0.3149 0.3788 0.063 Uiso 1 1 calc R . .
H45B H 0.8496 0.2707 0.4246 0.063 Uiso 1 1 calc R . .
H45C H 0.8104 0.3428 0.4036 0.063 Uiso 1 1 calc R . .
C46 C 0.7214(5) 0.3470(2) 0.2188(3) 0.0405(12) Uani 1 1 d . . .
H46A H 0.6706 0.3341 0.1680 0.061 Uiso 1 1 calc R . .
H46B H 0.7936 0.3609 0.2113 0.061 Uiso 1 1 calc R . .
H46C H 0.6873 0.3823 0.2406 0.061 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0204(3) 0.0233(4) 0.0198(4) 0.0035(3) 0.0110(3) 0.0021(3)
Cr2 0.0207(4) 0.0246(4) 0.0166(4) 0.0032(3) 0.0075(3) -0.0013(3)
Si1 0.0286(6) 0.0325(7) 0.0217(6) 0.0013(5) 0.0095(5) 0.0088(5)
N1 0.0237(17) 0.0252(19) 0.028(2) 0.0048(16) 0.0133(15) 0.0027(15)
N2 0.0231(17) 0.0258(19) 0.0225(19) 0.0029(15) 0.0118(14) 0.0027(14)
N3 0.0211(17) 0.0260(19) 0.0228(19) 0.0012(15) 0.0106(14) -0.0054(14)
N4 0.0250(18) 0.030(2) 0.0187(19) 0.0003(15) 0.0071(15) -0.0045(15)
C1 0.037(3) 0.035(3) 0.047(3) 0.018(2) 0.025(2) 0.004(2)
C2 0.045(3) 0.059(4) 0.072(4) 0.022(3) 0.043(3) 0.014(3)
C3 0.028(3) 0.074(4) 0.080(5) 0.033(4) 0.022(3) -0.001(3)
C4 0.035(3) 0.068(4) 0.056(4) 0.029(3) 0.002(3) -0.012(3)
C5 0.032(2) 0.035(3) 0.038(3) 0.017(2) 0.011(2) -0.008(2)
C6 0.025(2) 0.027(2) 0.031(3) 0.0122(19) 0.0134(19) 0.0005(18)
C7 0.054(3) 0.049(3) 0.038(3) 0.010(2) 0.031(3) 0.012(3)
C8 0.051(3) 0.049(3) 0.027(3) 0.008(2) 0.004(2) -0.012(3)
C9 0.036(2) 0.027(2) 0.025(2) 0.0041(19) 0.0123(19) -0.0028(19)
C10 0.031(2) 0.020(2) 0.016(2) -0.0007(16) 0.0099(17) -0.0004(17)
C11 0.030(2) 0.026(2) 0.026(2) 0.0063(18) 0.0078(18) 0.0061(18)
C12 0.027(2) 0.024(2) 0.031(3) -0.0018(18) 0.0127(19) 0.0032(18)
C13 0.028(2) 0.041(3) 0.044(3) 0.006(2) 0.017(2) 0.009(2)
C14 0.031(2) 0.036(3) 0.035(3) 0.002(2) 0.017(2) 0.003(2)
C15 0.044(3) 0.053(3) 0.034(3) -0.003(2) 0.022(2) 0.005(2)
C16 0.046(3) 0.053(3) 0.044(3) 0.002(3) 0.036(3) 0.004(3)
C17 0.031(2) 0.051(3) 0.046(3) 0.005(3) 0.027(2) 0.000(2)
C18 0.024(2) 0.034(3) 0.040(3) 0.002(2) 0.018(2) 0.0042(18)
C19 0.021(2) 0.036(3) 0.024(2) 0.0043(19) 0.0143(17) 0.0073(18)
C20 0.047(3) 0.050(3) 0.040(3) -0.011(2) 0.024(2) -0.004(2)
C21 0.027(2) 0.046(3) 0.046(3) -0.003(2) 0.014(2) -0.009(2)
C22 0.042(3) 0.030(3) 0.017(2) 0.0006(18) 0.0091(19) -0.001(2)
C23 0.049(3) 0.031(3) 0.024(2) 0.000(2) 0.003(2) -0.001(2)
C24 0.057(3) 0.029(3) 0.031(3) 0.001(2) 0.004(2) -0.017(2)
C25 0.032(2) 0.042(3) 0.035(3) 0.008(2) 0.004(2) -0.013(2)
C26 0.029(2) 0.039(3) 0.019(2) 0.0045(19) 0.0038(18) -0.005(2)
C27 0.028(2) 0.032(2) 0.014(2) 0.0042(18) 0.0033(17) -0.0018(18)
C28 0.041(3) 0.048(3) 0.037(3) -0.011(2) 0.019(2) -0.004(2)
C29 0.026(2) 0.050(3) 0.032(3) 0.000(2) 0.0115(19) -0.007(2)
C30 0.032(2) 0.047(3) 0.023(2) 0.010(2) 0.0010(19) -0.005(2)
C31 0.026(2) 0.032(2) 0.020(2) 0.0001(18) 0.0118(17) 0.0001(18)
C32 0.029(2) 0.028(2) 0.020(2) 0.0036(18) 0.0045(18) 0.0010(18)
C33 0.037(2) 0.026(2) 0.022(2) -0.0004(18) 0.0093(19) -0.0066(19)
C34 0.042(3) 0.035(3) 0.037(3) 0.007(2) 0.006(2) -0.011(2)
C35 0.032(2) 0.038(3) 0.039(3) 0.006(2) 0.012(2) -0.010(2)
C36 0.030(3) 0.043(3) 0.069(4) 0.012(3) 0.020(3) -0.003(2)
C37 0.028(2) 0.041(3) 0.067(4) 0.012(3) -0.005(3) -0.007(2)
C38 0.041(3) 0.039(3) 0.040(3) 0.004(2) -0.003(2) -0.013(2)
C39 0.039(3) 0.034(3) 0.030(3) 0.003(2) 0.002(2) -0.004(2)
C40 0.029(2) 0.025(2) 0.028(2) 0.0070(18) 0.0073(19) -0.0042(18)
C41 0.044(3) 0.052(3) 0.044(3) -0.007(3) 0.028(2) -0.010(2)
C42 0.058(4) 0.056(4) 0.034(3) -0.007(3) 0.010(3) -0.007(3)
C43 0.025(2) 0.028(2) 0.020(2) 0.0047(19) 0.0092(18) 0.0011(18)
C44 0.033(3) 0.059(4) 0.042(3) 0.003(3) 0.018(2) 0.015(2)
C45 0.046(3) 0.049(3) 0.028(3) -0.004(2) 0.006(2) 0.003(2)
C46 0.055(3) 0.029(3) 0.035(3) 0.000(2) 0.008(2) 0.015(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
Cr1 N2 2.026(3) . ?
Cr1 N1 2.080(4) . ?
Cr1 C43 2.288(4) . ?
Cr1 Cr2 2.6026(9) . ?
Cr1 H1 1.69(4) . ?
Cr2 N4 2.061(4) . ?
Cr2 N3 2.062(4) . ?
Cr2 C43 2.190(4) . ?
Cr2 H1 1.78(4) . ?
Si1 C43 1.881(5) . ?
Si1 C46 1.879(5) . ?
Si1 C45 1.882(5) . ?
Si1 C44 1.891(5) . ?
N1 C10 1.333(5) . ?
N1 C6 1.453(5) . ?
N2 C12 1.335(6) . ?
N2 C19 1.450(5) . ?
N3 C31 1.323(6) . ?
N3 C27 1.448(5) . ?
N4 C33 1.340(6) . ?
N4 C40 1.454(5) . ?
C1 C2 1.400(7) . ?
C1 C6 1.416(7) . ?
C1 C7 1.484(8) . ?
C2 C3 1.377(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(7) . ?
C5 C8 1.512(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.522(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.416(6) . ?
C11 C12 1.405(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.516(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.392(7) . ?
C14 C19 1.406(7) . ?
C14 C20 1.513(7) . ?
C15 C16 1.383(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.413(6) . ?
C18 C21 1.504(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.382(6) . ?
C22 C27 1.425(6) . ?
C22 C28 1.508(7) . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.404(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.411(6) . ?
C26 C29 1.504(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.523(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.406(6) . ?
C32 C33 1.403(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.515(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.388(7) . ?
C35 C36 1.407(7) . ?
C35 C41 1.521(7) . ?
C36 C37 1.369(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.402(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.415(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(7) . ?
C39 C42 1.501(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H2 0.85(5) . ?
C43 H3 0.96(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr1 N1 88.99(14) . . ?
N2 Cr1 C43 176.00(15) . . ?
N1 Cr1 C43 94.08(14) . . ?
N2 Cr1 Cr2 123.51(10) . . ?
N1 Cr1 Cr2 142.56(10) . . ?
C43 Cr1 Cr2 52.74(11) . . ?
N2 Cr1 H1 91.7(13) . . ?
N1 Cr1 H1 169.2(13) . . ?
C43 Cr1 H1 85.8(13) . . ?
Cr2 Cr1 H1 42.8(13) . . ?
N4 Cr2 N3 88.36(13) . . ?
N4 Cr2 C43 150.54(16) . . ?
N3 Cr2 C43 98.56(15) . . ?
N4 Cr2 Cr1 138.13(10) . . ?
N3 Cr2 Cr1 126.36(10) . . ?
C43 Cr2 Cr1 56.25(12) . . ?
N4 Cr2 H1 98.7(13) . . ?
N3 Cr2 H1 155.9(13) . . ?
C43 Cr2 H1 86.6(13) . . ?
Cr1 Cr2 H1 40.0(13) . . ?
C43 Si1 C46 114.6(2) . . ?
C43 Si1 C45 110.4(2) . . ?
C46 Si1 C45 108.0(2) . . ?
C43 Si1 C44 110.9(2) . . ?
C46 Si1 C44 106.6(2) . . ?
C45 Si1 C44 105.8(2) . . ?
C10 N1 C6 116.4(3) . . ?
C10 N1 Cr1 124.3(3) . . ?
C6 N1 Cr1 119.3(3) . . ?
C12 N2 C19 117.2(3) . . ?
C12 N2 Cr1 125.5(3) . . ?
C19 N2 Cr1 117.3(3) . . ?
C31 N3 C27 117.9(3) . . ?
C31 N3 Cr2 125.1(3) . . ?
C27 N3 Cr2 116.6(3) . . ?
C33 N4 C40 116.7(4) . . ?
C33 N4 Cr2 122.9(3) . . ?
C40 N4 Cr2 119.7(3) . . ?
C2 C1 C6 116.4(5) . . ?
C2 C1 C7 121.1(5) . . ?
C6 C1 C7 122.5(4) . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 121.6(6) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 C8 121.0(5) . . ?
C6 C5 C8 120.4(4) . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 N1 118.7(4) . . ?
C1 C6 N1 119.6(4) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 123.9(4) . . ?
N1 C10 C9 120.3(4) . . ?
C11 C10 C9 115.8(4) . . ?
C12 C11 C10 126.8(4) . . ?
C12 C11 H11A 116.6 . . ?
C10 C11 H11A 116.6 . . ?
N2 C12 C11 123.6(4) . . ?
N2 C12 C13 120.2(4) . . ?
C11 C12 C13 116.1(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.1(4) . . ?
C15 C14 C20 120.8(5) . . ?
C19 C14 C20 120.1(4) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 122.0(5) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C17 C18 C19 117.6(4) . . ?
C17 C18 C21 120.1(4) . . ?
C19 C18 C21 122.3(4) . . ?
C14 C19 C18 120.8(4) . . ?
C14 C19 N2 118.3(4) . . ?
C18 C19 N2 120.9(4) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.5(4) . . ?
C23 C22 C28 121.8(5) . . ?
C27 C22 C28 119.7(4) . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C25 C26 C27 118.4(5) . . ?
C25 C26 C29 119.3(4) . . ?
C27 C26 C29 122.3(4) . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 N3 122.1(4) . . ?
C22 C27 N3 117.9(4) . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 123.1(4) . . ?
N3 C31 C30 120.3(4) . . ?
C32 C31 C30 116.6(4) . . ?
C31 C32 C33 127.1(4) . . ?
C31 C32 H32A 116.4 . . ?
C33 C32 H32A 116.4 . . ?
N4 C33 C32 123.7(4) . . ?
N4 C33 C34 120.2(4) . . ?
C32 C33 C34 116.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.9(5) . . ?
C40 C35 C41 120.8(4) . . ?
C36 C35 C41 120.2(5) . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C37 C38 C39 119.4(5) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C40 C39 C38 119.3(5) . . ?
C40 C39 C42 121.6(4) . . ?
C38 C39 C42 119.2(5) . . ?
C39 C40 C35 121.3(4) . . ?
C39 C40 N4 119.5(4) . . ?
C35 C40 N4 119.2(4) . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 Cr2 105.1(2) . . ?
Si1 C43 Cr1 144.4(3) . . ?
Cr2 C43 Cr1 71.01(13) . . ?
Si1 C43 H2 95(4) . . ?
Cr2 C43 H2 126(4) . . ?
Cr1 C43 H2 64(4) . . ?
Si1 C43 H3 100(3) . . ?
Cr2 C43 H3 109(3) . . ?
Cr1 C43 H3 115(3) . . ?
H2 C43 H3 115(4) . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.098

data_jpb13
_database_code_CSD               205747

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Cr2 N4'
_chemical_formula_weight         716.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.4971(13)
_cell_length_b                   10.7216(6)
_cell_length_c                   15.0645(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4850(10)
_cell_angle_gamma                90.00
_cell_volume                     3791.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6307
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11853
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4432
_reflns_number_gt                3457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0833P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         4432
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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
Cr1 Cr 0.228874(14) 0.80839(3) 0.06753(2) 0.02117(14) Uani 1 1 d . . .
N1 N 0.14925(8) 0.83638(17) 0.10847(13) 0.0219(4) Uani 1 1 d . . .
N2 N 0.26173(7) 0.90382(17) 0.17398(13) 0.0225(4) Uani 1 1 d . . .
C1 C 0.10280(9) 0.8238(2) 0.04372(16) 0.0256(5) Uani 1 1 d . . .
C2 C 0.07495(10) 0.7093(2) 0.03048(18) 0.0315(6) Uani 1 1 d . . .
C3 C 0.02897(11) 0.7043(3) -0.0300(2) 0.0436(7) Uani 1 1 d . . .
H3A H 0.0086 0.6282 -0.0378 0.052 Uiso 1 1 calc R . .
C4 C 0.01192(12) 0.8077(3) -0.0794(2) 0.0505(9) Uani 1 1 d . . .
H4A H -0.0195 0.8023 -0.1211 0.061 Uiso 1 1 calc R . .
C5 C 0.04091(11) 0.9180(3) -0.06740(18) 0.0430(7) Uani 1 1 d . . .
H5A H 0.0294 0.9885 -0.1019 0.052 Uiso 1 1 calc R . .
C6 C 0.08670(10) 0.9295(3) -0.00601(16) 0.0308(6) Uani 1 1 d . . .
C7 C 0.13593(9) 0.8705(2) 0.19036(16) 0.0245(5) Uani 1 1 d . . .
C8 C 0.17568(10) 0.9070(2) 0.25526(16) 0.0279(5) Uani 1 1 d . . .
H8A H 0.1619 0.9171 0.3132 0.033 Uiso 1 1 calc R . .
C9 C 0.23404(10) 0.9310(2) 0.24640(16) 0.0263(5) Uani 1 1 d . . .
C10 C 0.31956(9) 0.9487(2) 0.17072(16) 0.0247(5) Uani 1 1 d . . .
C11 C 0.36462(10) 0.8759(2) 0.20556(17) 0.0301(6) Uani 1 1 d . . .
C12 C 0.41925(10) 0.9243(3) 0.20521(19) 0.0362(6) Uani 1 1 d . . .
H12A H 0.4501 0.8768 0.2301 0.043 Uiso 1 1 calc R . .
C13 C 0.42983(11) 1.0393(3) 0.16976(19) 0.0412(7) Uani 1 1 d . . .
H13A H 0.4675 1.0716 0.1710 0.049 Uiso 1 1 calc R . .
C14 C 0.38531(12) 1.1078(3) 0.1323(2) 0.0400(7) Uani 1 1 d . . .
H14A H 0.3929 1.1863 0.1061 0.048 Uiso 1 1 calc R . .
C15 C 0.32964(10) 1.0643(2) 0.13218(17) 0.0306(5) Uani 1 1 d . . .
C16 C 0.09547(12) 0.5949(3) 0.0793(2) 0.0427(7) Uani 1 1 d . . .
H16A H 0.0711 0.5239 0.0620 0.064 Uiso 1 1 calc R . .
H16B H 0.0939 0.6088 0.1434 0.064 Uiso 1 1 calc R . .
H16C H 0.1348 0.5771 0.0643 0.064 Uiso 1 1 calc R . .
C17 C 0.11753(12) 1.0506(3) 0.0076(2) 0.0424(7) Uani 1 1 d . . .
H17A H 0.1006 1.1137 -0.0325 0.064 Uiso 1 1 calc R . .
H17B H 0.1578 1.0395 -0.0050 0.064 Uiso 1 1 calc R . .
H17C H 0.1144 1.0779 0.0693 0.064 Uiso 1 1 calc R . .
C18 C 0.07408(10) 0.8768(3) 0.21412(17) 0.0320(6) Uani 1 1 d . . .
H18A H 0.0498 0.8488 0.1634 0.048 Uiso 1 1 calc R . .
H18B H 0.0643 0.9629 0.2291 0.048 Uiso 1 1 calc R . .
H18C H 0.0680 0.8226 0.2653 0.048 Uiso 1 1 calc R . .
C19 C 0.26494(11) 0.9957(3) 0.32352(17) 0.0373(6) Uani 1 1 d . . .
H19A H 0.3050 1.0078 0.3099 0.056 Uiso 1 1 calc R . .
H19B H 0.2627 0.9443 0.3770 0.056 Uiso 1 1 calc R . .
H19C H 0.2472 1.0769 0.3336 0.056 Uiso 1 1 calc R . .
C20 C 0.35450(12) 0.7468(3) 0.2416(2) 0.0443(7) Uani 1 1 d . . .
H20A H 0.3909 0.7104 0.2627 0.066 Uiso 1 1 calc R . .
H20B H 0.3373 0.6943 0.1944 0.066 Uiso 1 1 calc R . .
H20C H 0.3288 0.7520 0.2910 0.066 Uiso 1 1 calc R . .
C21 C 0.28157(13) 1.1405(3) 0.0917(2) 0.0452(7) Uani 1 1 d . . .
H21A H 0.2967 1.2181 0.0677 0.068 Uiso 1 1 calc R . .
H21B H 0.2544 1.1602 0.1373 0.068 Uiso 1 1 calc R . .
H21C H 0.2622 1.0930 0.0438 0.068 Uiso 1 1 calc R . .
H1 H 0.2035(12) 0.723(2) -0.0264(18) 0.035(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0133(2) 0.0283(2) 0.0219(2) -0.00509(15) 0.00071(14) -0.00062(14)
N1 0.0165(9) 0.0281(10) 0.0211(10) 0.0004(8) 0.0006(7) 0.0015(7)
N2 0.0170(9) 0.0266(10) 0.0238(10) -0.0025(8) -0.0013(7) -0.0012(7)
C1 0.0142(10) 0.0399(14) 0.0230(12) -0.0019(10) 0.0026(9) 0.0033(9)
C2 0.0180(11) 0.0444(15) 0.0320(14) -0.0090(12) 0.0019(10) -0.0013(10)
C3 0.0196(12) 0.063(2) 0.0476(18) -0.0215(15) -0.0022(12) -0.0025(12)
C4 0.0237(13) 0.091(3) 0.0363(16) -0.0165(16) -0.0082(12) 0.0127(15)
C5 0.0322(14) 0.070(2) 0.0266(14) 0.0048(14) -0.0008(11) 0.0197(14)
C6 0.0226(11) 0.0460(15) 0.0241(13) 0.0026(11) 0.0045(10) 0.0089(11)
C7 0.0190(11) 0.0284(12) 0.0262(12) 0.0024(10) 0.0032(9) 0.0027(9)
C8 0.0259(12) 0.0384(14) 0.0196(12) -0.0026(10) 0.0034(9) 0.0016(10)
C9 0.0242(11) 0.0299(12) 0.0246(12) -0.0028(10) -0.0029(9) 0.0026(10)
C10 0.0186(10) 0.0303(12) 0.0252(12) -0.0076(10) 0.0002(9) -0.0032(9)
C11 0.0214(11) 0.0367(14) 0.0318(14) -0.0058(11) -0.0029(10) 0.0006(10)
C12 0.0182(11) 0.0474(16) 0.0429(16) -0.0119(13) -0.0005(11) 0.0000(11)
C13 0.0234(12) 0.0534(17) 0.0469(17) -0.0133(14) 0.0039(12) -0.0119(12)
C14 0.0384(15) 0.0381(15) 0.0437(17) -0.0038(13) 0.0031(13) -0.0135(12)
C15 0.0308(13) 0.0306(13) 0.0301(13) -0.0039(11) -0.0011(10) -0.0038(10)
C16 0.0328(14) 0.0398(15) 0.0553(19) -0.0038(14) -0.0008(13) -0.0094(12)
C17 0.0393(15) 0.0435(16) 0.0450(17) 0.0141(14) 0.0071(13) 0.0083(13)
C18 0.0207(11) 0.0511(16) 0.0247(13) -0.0042(12) 0.0056(10) 0.0016(11)
C19 0.0300(13) 0.0532(17) 0.0285(14) -0.0132(12) -0.0011(11) -0.0028(12)
C20 0.0309(14) 0.0410(17) 0.060(2) 0.0098(15) -0.0081(13) 0.0023(12)
C21 0.0457(17) 0.0362(15) 0.0526(19) 0.0071(14) -0.0107(14) -0.0038(13)

_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
Cr1 N1 2.0178(18) . ?
Cr1 N2 2.0267(19) . ?
Cr1 Cr1 2.6206(7) 7_565 ?
Cr1 H1 1.77(3) . ?
N1 C7 1.337(3) . ?
N1 C1 1.438(3) . ?
N2 C9 1.327(3) . ?
N2 C10 1.444(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.384(4) . ?
C2 C16 1.499(4) . ?
C3 C4 1.385(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5A 0.9500 . ?
C6 C17 1.497(4) . ?
C7 C8 1.379(3) . ?
C7 C18 1.513(3) . ?
C8 C9 1.407(3) . ?
C8 H8A 0.9500 . ?
C9 C19 1.511(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.385(3) . ?
C11 C20 1.509(4) . ?
C12 C13 1.371(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14A 0.9500 . ?
C15 C21 1.502(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N2 90.55(8) . . ?
N1 Cr1 Cr1 134.10(6) . 7_565 ?
N2 Cr1 Cr1 135.35(6) . 7_565 ?
N1 Cr1 H1 92.1(9) . . ?
N2 Cr1 H1 177.3(9) . . ?
Cr1 Cr1 H1 42.0(9) 7_565 . ?
C7 N1 C1 116.78(18) . . ?
C7 N1 Cr1 125.45(15) . . ?
C1 N1 Cr1 117.72(14) . . ?
C9 N2 C10 116.78(19) . . ?
C9 N2 Cr1 125.31(15) . . ?
C10 N2 Cr1 117.90(15) . . ?
C6 C1 C2 121.3(2) . . ?
C6 C1 N1 117.8(2) . . ?
C2 C1 N1 121.0(2) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C16 121.1(2) . . ?
C1 C2 C16 120.6(2) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C17 121.5(3) . . ?
C1 C6 C17 120.7(2) . . ?
N1 C7 C8 123.6(2) . . ?
N1 C7 C18 119.7(2) . . ?
C8 C7 C18 116.6(2) . . ?
C7 C8 C9 128.1(2) . . ?
C7 C8 H8A 115.9 . . ?
C9 C8 H8A 115.9 . . ?
N2 C9 C8 123.5(2) . . ?
N2 C9 C19 119.8(2) . . ?
C8 C9 C19 116.7(2) . . ?
C15 C10 C11 120.9(2) . . ?
C15 C10 N2 119.2(2) . . ?
C11 C10 N2 120.0(2) . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 C20 120.4(2) . . ?
C10 C11 C20 121.2(2) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C10 118.4(2) . . ?
C14 C15 C21 120.7(2) . . ?
C10 C15 C21 121.0(2) . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.075