# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Kamikawa, Ken'
_publ_contact_author_email       kamikawa@c.s.osakafu-u.ac.jp

_publ_section_title              
;
Induction of Axially Chiral N-C Bonds in N-Aryl Acridane
and Related Complexes by Chromium Tricarbonyl Migration Reactions
;
_publ_author_name                K.Kamikawa

# Attachment '- kamikawa.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 768398'
#TrackingRef '- kamikawa.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.50 H23 Cr N O4'
_chemical_formula_weight         483.47
_chemical_absolute_configuration rm

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'
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                   10.867(4)
_cell_length_b                   14.490(7)
_cell_length_c                   14.911(4)
_cell_angle_alpha                86.888(15)
_cell_angle_beta                 78.146(14)
_cell_angle_gamma                87.429(17)
_cell_volume                     2293.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7762
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_process_details   abscor

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_measurement_method       wscan
_diffrn_detector_area_resol_mean 10
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22335
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10174
_reflns_number_gt                7500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'rigaku process auto'
_computing_cell_refinement       'rigaku process auto'
_computing_data_reduction        'rigaku process auto'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0846P)^2^+0.3834P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10174
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 1.23065(3) 0.15165(3) 0.81045(2) 0.04175(11) Uani 1 1 d . . .
Cr2 Cr 0.90054(3) 0.32759(3) 1.20067(2) 0.04068(11) Uani 1 1 d . . .
O1 O 0.8422(2) 0.33926(16) 0.89369(18) 0.0821(7) Uani 1 1 d . . .
O2 O 1.1926(3) 0.2979(3) 0.9477(2) 0.1329(14) Uani 1 1 d . . .
O3 O 1.1756(2) 0.30253(17) 0.67926(18) 0.0886(7) Uani 1 1 d . . .
O4 O 1.4998(2) 0.20045(18) 0.74809(17) 0.0823(7) Uani 1 1 d . . .
O5 O 0.5030(2) 0.16129(15) 1.15967(16) 0.0755(6) Uani 1 1 d . . .
O6 O 0.9562(3) 0.17240(19) 1.07353(16) 0.1061(10) Uani 1 1 d . . .
O7 O 1.1357(2) 0.27604(18) 1.26869(17) 0.0800(6) Uani 1 1 d . . .
O8 O 0.7576(2) 0.19246(14) 1.33611(13) 0.0682(5) Uani 1 1 d . . .
N1 N 0.95376(17) 0.10247(14) 0.75754(11) 0.0392(4) Uani 1 1 d . . .
N2 N 0.59602(18) 0.40519(14) 1.25020(12) 0.0440(4) Uani 1 1 d . . .
C1 C 1.2752(2) 0.01050(18) 0.76420(18) 0.0515(6) Uani 1 1 d . . .
H1 H 1.3468 -0.0109 0.7242 0.062 Uiso 1 1 calc R . .
C2 C 1.2745(3) 0.00890(19) 0.85862(19) 0.0567(6) Uani 1 1 d . . .
H2 H 1.3441 -0.0142 0.8811 0.068 Uiso 1 1 calc R . .
C3 C 1.1685(2) 0.04238(19) 0.91762(17) 0.0528(6) Uani 1 1 d . . .
H3 H 1.1678 0.0433 0.9800 0.063 Uiso 1 1 calc R . .
C4 C 1.0616(2) 0.07518(16) 0.88412(14) 0.0418(5) Uani 1 1 d . . .
H4 H 0.9914 0.0984 0.9243 0.050 Uiso 1 1 calc R . .
C5 C 1.0607(2) 0.07293(14) 0.79018(14) 0.0362(4) Uani 1 1 d . . .
C6 C 1.1710(2) 0.04336(16) 0.72876(15) 0.0427(5) Uani 1 1 d . . .
C7 C 1.1725(3) 0.0407(2) 0.62781(17) 0.0596(7) Uani 1 1 d . . .
H7A H 1.1693 -0.0231 0.6121 0.072 Uiso 1 1 calc R . .
H7B H 1.2510 0.0649 0.5936 0.072 Uiso 1 1 calc R . .
C8 C 1.0653(2) 0.09509(19) 0.59927(15) 0.0499(6) Uani 1 1 d . . .
C9 C 0.9582(2) 0.12009(16) 0.66221(14) 0.0421(5) Uani 1 1 d . . .
C10 C 0.8556(3) 0.1627(2) 0.63302(17) 0.0546(6) Uani 1 1 d . . .
H10 H 0.7832 0.1787 0.6753 0.066 Uiso 1 1 calc R . .
C11 C 0.8623(3) 0.1813(2) 0.5397(2) 0.0709(9) Uani 1 1 d . . .
H11 H 0.7934 0.2090 0.5195 0.085 Uiso 1 1 calc R . .
C12 C 0.9691(3) 0.1591(3) 0.47740(19) 0.0769(10) Uani 1 1 d . . .
H12 H 0.9736 0.1732 0.4152 0.092 Uiso 1 1 calc R . .
C13 C 1.0690(3) 0.1164(3) 0.50658(18) 0.0694(8) Uani 1 1 d . . .
H13 H 1.1411 0.1012 0.4637 0.083 Uiso 1 1 calc R . .
C14 C 0.8347(2) 0.10663(16) 0.82025(14) 0.0387(5) Uani 1 1 d . . .
C15 C 0.7617(2) 0.02909(18) 0.83319(16) 0.0474(5) Uani 1 1 d . . .
C16 C 0.6441(3) 0.0352(2) 0.89179(19) 0.0607(7) Uani 1 1 d . . .
H16 H 0.5931 -0.0157 0.9008 0.073 Uiso 1 1 calc R . .
C17 C 0.6018(3) 0.1143(2) 0.93644(19) 0.0657(8) Uani 1 1 d . . .
H17 H 0.5228 0.1165 0.9749 0.079 Uiso 1 1 calc R . .
C18 C 0.6753(3) 0.1899(2) 0.92477(17) 0.0579(7) Uani 1 1 d . . .
H18 H 0.6468 0.2429 0.9563 0.070 Uiso 1 1 calc R . .
C19 C 0.7927(2) 0.18768(17) 0.86572(15) 0.0435(5) Uani 1 1 d . . .
C20 C 0.8690(3) 0.27037(19) 0.8524(2) 0.0589(7) Uani 1 1 d . . .
H20 H 0.9436 0.2690 0.8088 0.071 Uiso 1 1 calc R . .
C21 C 0.8086(3) -0.0587(2) 0.7868(2) 0.0709(8) Uani 1 1 d . . .
H21A H 0.8363 -0.0456 0.7222 0.106 Uiso 1 1 calc R . .
H21B H 0.7420 -0.1017 0.7968 0.106 Uiso 1 1 calc R . .
H21C H 0.8777 -0.0851 0.8118 0.106 Uiso 1 1 calc R . .
C22 C 1.1970(2) 0.24336(19) 0.72975(19) 0.0548(6) Uani 1 1 d . . .
C23 C 1.2092(3) 0.2397(3) 0.8961(2) 0.0743(9) Uani 1 1 d . . .
C24 C 1.3967(3) 0.1809(2) 0.77345(19) 0.0576(6) Uani 1 1 d . . .
C25 C 0.3985(10) -0.0040(10) 0.3813(11) 0.122(4) Uani 0.50 1 d P . .
C26 C 0.4503(8) -0.0016(16) 0.4368(8) 0.219(6) Uani 1 1 d . . .
C27 C 0.473(2) 0.0915(11) 0.4374(19) 0.376(19) Uani 1 1 d . . .
C28 C 0.5266(10) 0.0798(5) 0.5083(11) 0.188(7) Uani 1 1 d . . .
C29 C 0.9251(3) 0.46999(18) 1.23359(19) 0.0542(6) Uani 1 1 d . . .
H29 H 0.9756 0.4905 1.2712 0.065 Uiso 1 1 calc R . .
C30 C 0.9762(3) 0.4604(2) 1.13995(19) 0.0588(7) Uani 1 1 d . . .
H30 H 1.0589 0.4759 1.1155 0.071 Uiso 1 1 calc R . .
C31 C 0.9012(3) 0.4275(2) 1.08451(17) 0.0564(7) Uani 1 1 d . . .
H31 H 0.9347 0.4186 1.0229 0.068 Uiso 1 1 calc R . .
C32 C 0.7743(2) 0.40758(18) 1.12120(15) 0.0474(5) Uani 1 1 d . . .
H32 H 0.7250 0.3852 1.0836 0.057 Uiso 1 1 calc R . .
C33 C 0.7218(2) 0.42126(15) 1.21404(15) 0.0398(5) Uani 1 1 d . . .
C34 C 0.8007(2) 0.44955(16) 1.27162(16) 0.0449(5) Uani 1 1 d . . .
C35 C 0.7463(3) 0.4629(2) 1.37202(18) 0.0611(7) Uani 1 1 d . . .
H35A H 0.8082 0.4419 1.4078 0.073 Uiso 1 1 calc R . .
H35B H 0.7288 0.5283 1.3813 0.073 Uiso 1 1 calc R . .
C36 C 0.6290(3) 0.41208(18) 1.40588(16) 0.0502(6) Uani 1 1 d . . .
C37 C 0.5521(2) 0.38980(17) 1.34650(15) 0.0447(5) Uani 1 1 d . . .
C38 C 0.4365(3) 0.3520(2) 1.38005(18) 0.0568(6) Uani 1 1 d . . .
H38 H 0.3844 0.3393 1.3402 0.068 Uiso 1 1 calc R . .
C39 C 0.3981(3) 0.3329(2) 1.47427(19) 0.0692(8) Uani 1 1 d . . .
H39 H 0.3195 0.3085 1.4973 0.083 Uiso 1 1 calc R . .
C40 C 0.4750(3) 0.3497(2) 1.53244(19) 0.0730(9) Uani 1 1 d . . .
H40 H 0.4505 0.3342 1.5947 0.088 Uiso 1 1 calc R . .
C41 C 0.5888(3) 0.3894(2) 1.49922(18) 0.0652(8) Uani 1 1 d . . .
H41 H 0.6401 0.4015 1.5397 0.078 Uiso 1 1 calc R . .
C42 C 0.5102(2) 0.40622(16) 1.18897(14) 0.0420(5) Uani 1 1 d . . .
C43 C 0.4604(3) 0.49145(19) 1.16305(18) 0.0531(6) Uani 1 1 d . . .
C44 C 0.3783(3) 0.4918(2) 1.1026(2) 0.0636(7) Uani 1 1 d . . .
H44 H 0.3438 0.5479 1.0845 0.076 Uiso 1 1 calc R . .
C45 C 0.3469(3) 0.4117(2) 1.0691(2) 0.0632(7) Uani 1 1 d . . .
H45 H 0.2923 0.4141 1.0284 0.076 Uiso 1 1 calc R . .
C46 C 0.3958(2) 0.3280(2) 1.09545(18) 0.0555(6) Uani 1 1 d . . .
H46 H 0.3738 0.2738 1.0730 0.067 Uiso 1 1 calc R . .
C47 C 0.4784(2) 0.32398(17) 1.15572(16) 0.0451(5) Uani 1 1 d . . .
C48 C 0.5295(3) 0.23417(19) 1.18397(19) 0.0550(6) Uani 1 1 d . . .
H48 H 0.5860 0.2337 1.2232 0.066 Uiso 1 1 calc R . .
C49 C 0.4937(4) 0.5801(2) 1.1982(3) 0.0811(10) Uani 1 1 d . . .
H49A H 0.5776 0.5955 1.1682 0.122 Uiso 1 1 calc R . .
H49B H 0.4891 0.5728 1.2632 0.122 Uiso 1 1 calc R . .
H49C H 0.4358 0.6287 1.1857 0.122 Uiso 1 1 calc R . .
C50 C 0.9359(3) 0.2331(2) 1.12086(18) 0.0638(7) Uani 1 1 d . . .
C51 C 1.0446(3) 0.29496(19) 1.24266(18) 0.0551(6) Uani 1 1 d . . .
C52 C 0.8135(2) 0.24485(17) 1.28460(16) 0.0465(5) Uani 1 1 d . . .
C53 C 0.1667(13) 0.5513(15) 0.3463(9) 0.217(10) Uani 0.50 1 d P . .
C54 C 0.0868(7) 0.5204(10) 0.4224(4) 0.144(3) Uani 1 1 d . . .
C55 C 0.0736(8) 0.4300(6) 0.4610(8) 0.128(2) Uani 1 1 d . . .
C56 C -0.0103(11) 0.4099(5) 0.5361(8) 0.141(2) Uani 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 0.0403(2) 0.0438(2) 0.0430(2) -0.00305(14) -0.01157(14) -0.00570(15)
Cr2 0.0442(2) 0.0412(2) 0.03536(19) -0.00089(13) -0.00463(14) -0.00416(15)
O1 0.0808(16) 0.0553(13) 0.1125(18) -0.0303(12) -0.0202(13) 0.0067(11)
O2 0.147(3) 0.137(3) 0.115(2) -0.078(2) 0.0035(19) -0.052(2)
O3 0.0892(17) 0.0692(15) 0.1067(17) 0.0388(13) -0.0273(14) -0.0122(13)
O4 0.0489(13) 0.0890(17) 0.1095(17) 0.0016(13) -0.0151(11) -0.0210(11)
O5 0.0796(15) 0.0487(12) 0.1021(16) -0.0168(11) -0.0238(12) -0.0038(10)
O6 0.162(3) 0.0786(18) 0.0694(15) -0.0345(13) 0.0026(16) -0.0009(18)
O7 0.0558(13) 0.0851(17) 0.1018(17) -0.0031(13) -0.0254(12) 0.0122(11)
O8 0.0712(13) 0.0611(13) 0.0674(12) 0.0242(10) -0.0075(10) -0.0123(10)
N1 0.0362(10) 0.0495(11) 0.0323(9) -0.0042(7) -0.0073(7) -0.0018(8)
N2 0.0441(11) 0.0497(12) 0.0400(10) -0.0036(8) -0.0118(8) -0.0030(9)
C1 0.0371(13) 0.0462(14) 0.0698(16) -0.0079(11) -0.0072(11) 0.0054(10)
C2 0.0468(14) 0.0557(16) 0.0702(17) 0.0094(12) -0.0218(12) 0.0037(12)
C3 0.0544(15) 0.0573(16) 0.0484(13) 0.0127(11) -0.0179(11) -0.0041(12)
C4 0.0437(12) 0.0439(13) 0.0374(11) 0.0032(8) -0.0079(9) -0.0037(9)
C5 0.0380(11) 0.0317(10) 0.0398(11) -0.0021(8) -0.0092(8) -0.0032(8)
C6 0.0428(12) 0.0397(12) 0.0450(12) -0.0107(9) -0.0057(9) 0.0000(9)
C7 0.0537(16) 0.079(2) 0.0460(14) -0.0224(12) -0.0059(11) 0.0080(14)
C8 0.0531(14) 0.0583(16) 0.0400(12) -0.0102(10) -0.0096(10) -0.0096(12)
C9 0.0456(12) 0.0462(13) 0.0362(11) 0.0000(8) -0.0110(9) -0.0103(10)
C10 0.0524(15) 0.0657(17) 0.0482(13) 0.0055(11) -0.0172(11) -0.0056(12)
C11 0.078(2) 0.084(2) 0.0562(16) 0.0163(15) -0.0314(15) -0.0112(17)
C12 0.092(2) 0.102(3) 0.0393(14) 0.0123(14) -0.0209(15) -0.021(2)
C13 0.073(2) 0.099(2) 0.0354(13) -0.0077(13) -0.0050(12) -0.0178(17)
C14 0.0355(11) 0.0470(13) 0.0342(10) 0.0002(8) -0.0090(8) -0.0017(9)
C15 0.0467(13) 0.0476(14) 0.0492(13) 0.0044(10) -0.0128(10) -0.0085(10)
C16 0.0472(15) 0.0667(19) 0.0662(16) 0.0141(13) -0.0078(12) -0.0173(13)
C17 0.0430(15) 0.089(2) 0.0571(15) 0.0072(14) 0.0054(11) -0.0020(14)
C18 0.0480(15) 0.0698(19) 0.0521(14) -0.0078(12) -0.0026(11) 0.0100(13)
C19 0.0370(12) 0.0508(14) 0.0423(11) -0.0027(9) -0.0076(9) 0.0023(10)
C20 0.0485(15) 0.0490(16) 0.0787(18) -0.0129(13) -0.0100(12) 0.0023(12)
C21 0.069(2) 0.0515(17) 0.094(2) -0.0095(15) -0.0185(16) -0.0110(14)
C22 0.0472(14) 0.0499(15) 0.0670(16) 0.0036(12) -0.0107(11) -0.0094(11)
C23 0.076(2) 0.083(2) 0.0655(18) -0.0217(16) -0.0083(15) -0.0285(17)
C24 0.0503(16) 0.0586(17) 0.0659(16) -0.0004(12) -0.0163(12) -0.0070(12)
C25 0.064(6) 0.121(9) 0.170(12) -0.049(8) 0.012(6) -0.011(6)
C26 0.081(5) 0.367(19) 0.175(8) -0.068(12) 0.060(5) 0.031(10)
C27 0.276(19) 0.177(13) 0.50(3) 0.080(15) 0.30(2) 0.081(12)
C28 0.132(7) 0.058(3) 0.300(16) -0.001(5) 0.128(9) -0.006(4)
C29 0.0589(16) 0.0413(13) 0.0689(16) 0.0013(11) -0.0262(12) -0.0130(11)
C30 0.0500(15) 0.0574(17) 0.0682(17) 0.0169(12) -0.0120(12) -0.0180(12)
C31 0.0599(16) 0.0641(17) 0.0443(13) 0.0167(11) -0.0104(11) -0.0161(13)
C32 0.0520(14) 0.0519(14) 0.0397(12) 0.0080(9) -0.0132(10) -0.0101(11)
C33 0.0451(12) 0.0323(11) 0.0432(11) 0.0003(8) -0.0116(9) -0.0032(9)
C34 0.0500(14) 0.0367(12) 0.0516(13) -0.0080(9) -0.0173(10) -0.0013(10)
C35 0.0642(17) 0.0652(18) 0.0589(16) -0.0286(13) -0.0184(13) 0.0012(14)
C36 0.0586(15) 0.0498(14) 0.0431(13) -0.0159(10) -0.0127(10) 0.0146(12)
C37 0.0491(13) 0.0435(13) 0.0402(12) -0.0076(9) -0.0062(9) 0.0084(10)
C38 0.0568(16) 0.0604(17) 0.0502(14) -0.0039(11) -0.0043(11) 0.0007(12)
C39 0.072(2) 0.072(2) 0.0550(16) -0.0033(13) 0.0072(14) 0.0011(16)
C40 0.092(2) 0.080(2) 0.0399(14) -0.0049(13) -0.0005(14) 0.0131(18)
C41 0.082(2) 0.073(2) 0.0422(14) -0.0158(12) -0.0184(13) 0.0223(16)
C42 0.0423(12) 0.0461(13) 0.0386(11) -0.0045(9) -0.0106(9) -0.0003(10)
C43 0.0551(15) 0.0486(15) 0.0577(14) -0.0063(11) -0.0168(11) 0.0048(11)
C44 0.0586(17) 0.0665(19) 0.0686(17) -0.0007(14) -0.0242(13) 0.0148(14)
C45 0.0489(15) 0.083(2) 0.0636(16) -0.0102(14) -0.0253(12) 0.0069(14)
C46 0.0438(14) 0.0673(18) 0.0582(15) -0.0163(12) -0.0132(11) -0.0046(12)
C47 0.0367(12) 0.0495(14) 0.0494(13) -0.0077(10) -0.0082(9) -0.0017(10)
C48 0.0534(15) 0.0474(15) 0.0657(16) -0.0076(11) -0.0144(12) -0.0024(12)
C49 0.108(3) 0.0454(17) 0.098(2) -0.0115(15) -0.040(2) 0.0071(17)
C50 0.084(2) 0.0605(18) 0.0432(14) -0.0058(12) -0.0029(12) -0.0025(15)
C51 0.0527(15) 0.0524(15) 0.0570(15) -0.0029(11) -0.0046(11) 0.0013(12)
C52 0.0498(14) 0.0440(13) 0.0452(12) 0.0014(10) -0.0107(10) 0.0039(10)
C53 0.154(11) 0.42(3) 0.106(8) 0.040(12) -0.071(8) -0.160(15)
C54 0.108(4) 0.247(10) 0.099(4) -0.020(6) -0.061(3) -0.052(6)
C55 0.123(5) 0.124(6) 0.170(6) -0.047(5) -0.099(5) 0.023(4)
C56 0.160(7) 0.129(6) 0.171(7) -0.007(6) -0.116(6) -0.022(6)

_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 C22 1.820(3) . ?
Cr1 C23 1.828(3) . ?
Cr1 C24 1.837(3) . ?
Cr1 C1 2.196(3) . ?
Cr1 C3 2.212(3) . ?
Cr1 C2 2.217(3) . ?
Cr1 C6 2.234(2) . ?
Cr1 C4 2.243(2) . ?
Cr1 C5 2.293(2) . ?
Cr2 C51 1.836(3) . ?
Cr2 C52 1.831(3) . ?
Cr2 C50 1.839(3) . ?
Cr2 C29 2.187(3) . ?
Cr2 C31 2.196(2) . ?
Cr2 C30 2.202(3) . ?
Cr2 C34 2.231(2) . ?
Cr2 C32 2.237(2) . ?
Cr2 C33 2.300(2) . ?
O1 C20 1.194(3) . ?
O2 C23 1.156(4) . ?
O3 C22 1.157(3) . ?
O4 C24 1.150(3) . ?
O5 C48 1.200(3) . ?
O6 C50 1.143(4) . ?
O7 C51 1.152(3) . ?
O8 C52 1.149(3) . ?
N1 C5 1.391(3) . ?
N1 C9 1.422(3) . ?
N1 C14 1.433(3) . ?
N2 C33 1.388(3) . ?
N2 C37 1.426(3) . ?
N2 C42 1.432(3) . ?
C1 C6 1.400(3) . ?
C1 C2 1.405(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.410(3) . ?
C4 C5 1.405(3) . ?
C5 C6 1.416(3) . ?
C6 C7 1.505(3) . ?
C7 C8 1.497(4) . ?
C8 C9 1.385(3) . ?
C8 C13 1.393(4) . ?
C9 C10 1.387(3) . ?
C10 C11 1.390(4) . ?
C11 C12 1.368(5) . ?
C12 C13 1.362(5) . ?
C14 C15 1.386(3) . ?
C14 C19 1.400(3) . ?
C15 C16 1.394(4) . ?
C15 C21 1.500(4) . ?
C16 C17 1.370(5) . ?
C17 C18 1.367(4) . ?
C18 C19 1.394(3) . ?
C19 C20 1.469(4) . ?
C25 C26 1.095(14) . ?
C25 C27 1.94(4) . ?
C26 C27 1.38(2) . ?
C26 C28 1.405(17) 2_656 ?
C26 C28 1.95(2) . ?
C27 C28 1.31(3) . ?
C28 C26 1.405(17) 2_656 ?
C29 C34 1.392(4) . ?
C29 C30 1.405(4) . ?
C30 C31 1.390(4) . ?
C31 C32 1.411(4) . ?
C32 C33 1.406(3) . ?
C33 C34 1.418(3) . ?
C34 C35 1.512(3) . ?
C35 C36 1.483(4) . ?
C36 C37 1.395(3) . ?
C36 C41 1.396(4) . ?
C37 C38 1.380(4) . ?
C38 C39 1.397(4) . ?
C39 C40 1.360(5) . ?
C40 C41 1.374(5) . ?
C42 C43 1.394(3) . ?
C42 C47 1.399(3) . ?
C43 C44 1.391(4) . ?
C43 C49 1.499(4) . ?
C44 C45 1.373(4) . ?
C45 C46 1.373(4) . ?
C46 C47 1.392(3) . ?
C47 C48 1.467(4) . ?
C53 C54 1.348(13) . ?
C54 C56 1.369(10) 2_566 ?
C54 C55 1.404(10) . ?
C55 C56 1.319(10) . ?
C56 C54 1.369(10) 2_566 ?

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
C22 Cr1 C23 86.91(15) . . ?
C22 Cr1 C24 86.65(12) . . ?
C23 Cr1 C24 89.89(14) . . ?
C22 Cr1 C1 119.82(12) . . ?
C23 Cr1 C1 153.24(14) . . ?
C24 Cr1 C1 90.50(12) . . ?
C22 Cr1 C3 151.21(11) . . ?
C23 Cr1 C3 91.36(14) . . ?
C24 Cr1 C3 122.10(11) . . ?
C1 Cr1 C3 66.03(11) . . ?
C22 Cr1 C2 156.91(12) . . ?
C23 Cr1 C2 116.16(14) . . ?
C24 Cr1 C2 93.96(12) . . ?
C1 Cr1 C2 37.14(10) . . ?
C3 Cr1 C2 36.43(10) . . ?
C22 Cr1 C6 91.81(11) . . ?
C23 Cr1 C6 156.08(12) . . ?
C24 Cr1 C6 113.90(11) . . ?
C1 Cr1 C6 36.83(9) . . ?
C3 Cr1 C6 78.40(10) . . ?
C2 Cr1 C6 66.82(10) . . ?
C22 Cr1 C4 114.45(10) . . ?
C23 Cr1 C4 92.95(12) . . ?
C24 Cr1 C4 158.82(11) . . ?
C1 Cr1 C4 77.66(10) . . ?
C3 Cr1 C4 36.90(9) . . ?
C2 Cr1 C4 66.01(10) . . ?
C6 Cr1 C4 65.89(9) . . ?
C22 Cr1 C5 90.49(10) . . ?
C23 Cr1 C5 119.67(12) . . ?
C24 Cr1 C5 150.13(11) . . ?
C1 Cr1 C5 65.35(9) . . ?
C3 Cr1 C5 65.56(9) . . ?
C2 Cr1 C5 77.55(9) . . ?
C6 Cr1 C5 36.42(8) . . ?
C4 Cr1 C5 36.06(8) . . ?
C51 Cr2 C52 89.78(12) . . ?
C51 Cr2 C50 89.13(14) . . ?
C52 Cr2 C50 87.61(12) . . ?
C51 Cr2 C29 88.04(11) . . ?
C52 Cr2 C29 122.18(11) . . ?
C50 Cr2 C29 150.04(12) . . ?
C51 Cr2 C31 121.72(11) . . ?
C52 Cr2 C31 148.37(11) . . ?
C50 Cr2 C31 89.96(12) . . ?
C29 Cr2 C31 66.59(11) . . ?
C51 Cr2 C30 92.39(12) . . ?
C52 Cr2 C30 159.19(11) . . ?
C50 Cr2 C30 113.10(13) . . ?
C29 Cr2 C30 37.33(11) . . ?
C31 Cr2 C30 36.84(10) . . ?
C51 Cr2 C34 111.35(11) . . ?
C52 Cr2 C34 93.06(10) . . ?
C50 Cr2 C34 159.50(12) . . ?
C29 Cr2 C34 36.72(10) . . ?
C31 Cr2 C34 78.78(11) . . ?
C30 Cr2 C34 66.90(11) . . ?
C51 Cr2 C32 158.24(11) . . ?
C52 Cr2 C32 111.73(10) . . ?
C50 Cr2 C32 94.81(12) . . ?
C29 Cr2 C32 77.89(10) . . ?
C31 Cr2 C32 37.12(9) . . ?
C30 Cr2 C32 66.37(10) . . ?
C34 Cr2 C32 65.92(9) . . ?
C51 Cr2 C33 147.63(10) . . ?
C52 Cr2 C33 89.35(10) . . ?
C50 Cr2 C33 123.15(12) . . ?
C29 Cr2 C33 65.43(9) . . ?
C31 Cr2 C33 65.92(10) . . ?
C30 Cr2 C33 77.84(10) . . ?
C34 Cr2 C33 36.45(8) . . ?
C32 Cr2 C33 36.07(8) . . ?
C5 N1 C9 121.29(18) . . ?
C5 N1 C14 119.19(17) . . ?
C9 N1 C14 119.25(17) . . ?
C33 N2 C37 120.90(19) . . ?
C33 N2 C42 118.66(18) . . ?
C37 N2 C42 120.43(19) . . ?
C6 C1 C2 121.8(2) . . ?
C6 C1 Cr1 73.06(14) . . ?
C2 C1 Cr1 72.24(16) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 Cr1 71.62(15) . . ?
C1 C2 Cr1 70.61(14) . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 Cr1 71.95(15) . . ?
C4 C3 Cr1 72.74(13) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 Cr1 73.91(13) . . ?
C3 C4 Cr1 70.36(14) . . ?
N1 C5 C4 120.23(19) . . ?
N1 C5 C6 120.38(19) . . ?
C4 C5 C6 119.4(2) . . ?
N1 C5 Cr1 131.37(15) . . ?
C4 C5 Cr1 70.03(13) . . ?
C6 C5 Cr1 69.50(13) . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C7 120.6(2) . . ?
C5 C6 C7 120.3(2) . . ?
C1 C6 Cr1 70.11(14) . . ?
C5 C6 Cr1 74.08(13) . . ?
C7 C6 Cr1 131.13(19) . . ?
C6 C7 C8 113.3(2) . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 C7 121.7(2) . . ?
C13 C8 C7 119.6(2) . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 N1 119.7(2) . . ?
C10 C9 N1 119.8(2) . . ?
C11 C10 C9 119.1(3) . . ?
C12 C11 C10 120.6(3) . . ?
C13 C12 C11 119.8(3) . . ?
C12 C13 C8 121.3(3) . . ?
C15 C14 C19 121.1(2) . . ?
C15 C14 N1 118.3(2) . . ?
C19 C14 N1 120.6(2) . . ?
C14 C15 C16 117.7(2) . . ?
C14 C15 C21 121.1(2) . . ?
C16 C15 C21 121.2(3) . . ?
C17 C16 C15 121.7(3) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 C19 120.1(3) . . ?
C14 C19 C18 119.0(2) . . ?
C14 C19 C20 121.6(2) . . ?
C18 C19 C20 119.3(2) . . ?
O1 C20 C19 124.7(3) . . ?
O3 C22 Cr1 179.1(3) . . ?
O2 C23 Cr1 176.8(4) . . ?
O4 C24 Cr1 178.1(3) . . ?
C26 C25 C27 44.0(18) . . ?
C25 C26 C27 103(3) . . ?
C25 C26 C28 123(2) . 2_656 ?
C27 C26 C28 134.2(19) . 2_656 ?
C25 C26 C28 145(2) . . ?
C27 C26 C28 42.0(13) . . ?
C28 C26 C28 92.2(8) 2_656 . ?
C26 C27 C28 92.8(15) . . ?
C26 C27 C25 33.3(12) . . ?
C28 C27 C25 126.1(12) . . ?
C27 C28 C26 132.9(13) . 2_656 ?
C27 C28 C26 45.1(9) . . ?
C26 C28 C26 87.8(8) 2_656 . ?
C34 C29 C30 121.8(2) . . ?
C34 C29 Cr2 73.38(14) . . ?
C30 C29 Cr2 71.92(16) . . ?
C31 C30 C29 118.8(2) . . ?
C31 C30 Cr2 71.32(15) . . ?
C29 C30 Cr2 70.75(14) . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 Cr2 71.84(14) . . ?
C32 C31 Cr2 73.05(13) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 Cr2 74.38(13) . . ?
C31 C32 Cr2 69.84(14) . . ?
N2 C33 C34 120.0(2) . . ?
N2 C33 C32 121.2(2) . . ?
C34 C33 C32 118.8(2) . . ?
N2 C33 Cr2 132.35(16) . . ?
C34 C33 Cr2 69.16(13) . . ?
C32 C33 Cr2 69.55(14) . . ?
C29 C34 C33 119.4(2) . . ?
C29 C34 C35 121.0(2) . . ?
C33 C34 C35 119.5(2) . . ?
C29 C34 Cr2 69.90(15) . . ?
C33 C34 Cr2 74.39(13) . . ?
C35 C34 Cr2 130.77(18) . . ?
C36 C35 C34 112.8(2) . . ?
C37 C36 C41 117.9(3) . . ?
C37 C36 C35 121.2(2) . . ?
C41 C36 C35 120.8(2) . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 N2 120.4(2) . . ?
C36 C37 N2 118.9(2) . . ?
C37 C38 C39 119.5(3) . . ?
C40 C39 C38 120.4(3) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 C36 121.3(3) . . ?
C43 C42 C47 121.1(2) . . ?
C43 C42 N2 118.1(2) . . ?
C47 C42 N2 120.8(2) . . ?
C44 C43 C42 117.6(3) . . ?
C44 C43 C49 120.7(3) . . ?
C42 C43 C49 121.7(2) . . ?
C45 C44 C43 121.8(3) . . ?
C46 C45 C44 120.2(2) . . ?
C45 C46 C47 120.2(3) . . ?
C46 C47 C42 119.1(2) . . ?
C46 C47 C48 119.8(2) . . ?
C42 C47 C48 121.1(2) . . ?
O5 C48 C47 124.1(3) . . ?
O6 C50 Cr2 177.8(3) . . ?
O7 C51 Cr2 178.8(3) . . ?
O8 C52 Cr2 178.8(2) . . ?
C53 C54 C56 112.0(16) . 2_566 ?
C53 C54 C55 128.9(16) . . ?
C56 C54 C55 119.1(6) 2_566 . ?
C56 C55 C54 122.1(7) . . ?
C55 C56 C54 118.8(7) . 2_566 ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.068