# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1670

data_s12 

loop_
_publ_author_name
'Aihua Yuan'
'Jianzhong Zou' 
'Baolong Li'
'Zhenggen Zha'
'Chunying Duan'
'Yongjiang Liu'
'Zheng Xu*' 
'Steven Keizer'

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C10 H16 Cr Cu K N10' 
_chemical_formula_weight          430.97 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'Cu'  'Cu'   0.3201   1.2651 
'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' 

_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                    8.5237(12) 
_cell_length_b                    17.014(3) 
_cell_length_c                    12.103(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.70(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1735.0(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used      25
_cell_measurement_theta_min        4.53
_cell_measurement_theta_max       12.59


_exptl_crystal_description       'plate '
_exptl_crystal_colour            'red                 '
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.650 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              872 
_exptl_absorpt_coefficient_mu     2.105 
_exptl_absorpt_correction_type   'empirical'
_exptl_absorpt_correction_T_min  0.3575
_exptl_absorpt_correction_T_max  0.7992

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_standards_number            3
_diffrn_standards_interval_count   97
_diffrn_standards_decay_%        3.48
_diffrn_reflns_number             3190 
_diffrn_reflns_av_R_equivalents   0.0418 
_diffrn_reflns_av_sigmaI/netI     0.0337 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.39 
_diffrn_reflns_theta_max          30.00 
_reflns_number_total              2540 
_reflns_number_observed           2241 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection      'Siemens XSCANS'
_computing_cell_refinement      'Siemens XSCANS'
_computing_data_reduction       'Siemens SHELXTL'
_computing_structure_solution   'Siemens SHELXTL'
_computing_structure_refinement 'Siemens SHELXTL'
_computing_molecular_graphics   'Siemens SHELXTL'
_computing_publication_material 'Siemens SHELXTL'


_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative 
F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-
factors 
wR and all goodnesses 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 observed 
criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+2.4035P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0092(10) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2540 
_refine_ls_number_parameters      108 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0578 
_refine_ls_R_factor_obs           0.0505 
_refine_ls_wR_factor_all          0.1533 
_refine_ls_wR_factor_obs          0.1491 
_refine_ls_goodness_of_fit_all    1.096 
_refine_ls_goodness_of_fit_obs    1.137 
_refine_ls_restrained_S_all       1.096 
_refine_ls_restrained_S_obs       1.137 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Cu1 Cu 0.5000 0.5000 1.0000 0.0363(2) Uani 1 d S . 
Cr1 Cr 0.0000 0.61733(3) 0.2500 0.0195(2) Uani 1 d S . 
K1 K 0.0000 0.36415(5) 0.2500 0.0262(2) Uani 1 d S . 
N1 N 0.0056(3) 0.6162(2) 0.5171(2) 0.0434(6) Uani 1 d . . 
N2 N -0.2858(4) 0.4902(2) 0.2047(3) 0.0431(6) Uani 1 d . . 
N3 N -0.2665(3) 0.7508(2) 0.2469(2) 0.0571(9) Uani 1 d . . 
N4 N 0.3818(3) 0.5876(2) 1.0601(3) 0.0497(7) Uani 1 d . . 
H4A H 0.2768(3) 0.5790(2) 1.0429(3) 0.060 Uiso 1 calc R . 
H4B H 0.4065(3) 0.5890(2) 1.1350(3) 0.060 Uiso 1 calc R . 
N5 N 0.6142(3) 0.5860(2) 0.9318(2) 0.0416(6) Uani 1 d . . 
H5A H 0.7196(3) 0.5804(2) 0.9522(2) 0.050 Uiso 1 calc R . 
H5B H 0.5930(3) 0.5829(2) 0.8568(2) 0.050 Uiso 1 calc R . 
C1 C 0.0050(3) 0.61648(14) 0.4224(2) 0.0280(5) Uani 1 d . . 
C2 C -0.1806(3) 0.53367(14) 0.2247(2) 0.0256(4) Uani 1 d . . 
C3 C -0.1724(3) 0.7032(2) 0.2442(2) 0.0329(5) Uani 1 d . . 
C4 C 0.4215(8) 0.6620(3) 1.0137(6) 0.088(2) Uani 1 d . . 
H4C H 0.3356(8) 0.6771(3) 0.9555(6) 0.105 Uiso 1 calc R . 
H4D H 0.4287(8) 0.7016(3) 1.0719(6) 0.105 Uiso 1 calc R . 
C5 C 0.5648(7) 0.6622(3) 0.9681(5) 0.0761(14) Uani 1 d . . 
H5C H 0.6485(7) 0.6828(3) 1.0238(5) 0.091 Uiso 1 calc R . 
H5D H 0.5530(7) 0.6977(3) 0.9047(5) 0.091 Uiso 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 
Cu1 0.0283(3) 0.0392(3) 0.0459(3) 0.0021(2) 0.0195(2) -0.0002(2) 
Cr1 0.0197(3) 0.0229(3) 0.0161(3) 0.000 0.0039(2) 0.000 
K1 0.0293(4) 0.0285(4) 0.0217(3) 0.000 0.0067(2) 0.000 
N1 0.0441(14) 0.063(2) 0.0239(10) -0.0021(10) 0.0072(9) -0.0038(10) 
N2 0.0380(13) 0.0436(14) 0.0486(15) -0.0066(11) 0.0091(11) -0.0112(10) 
N3 0.058(2) 0.060(2) 0.051(2) -0.0054(14) 0.0049(14) 0.031(2) 
N4 0.0476(14) 0.056(2) 0.051(2) 0.0076(12) 0.0249(12) 0.0145(12) 
N5 0.0375(12) 0.0520(15) 0.0370(12) -0.0007(10) 0.0117(9) -0.0107(10) 
C1 0.0243(10) 0.0346(12) 0.0256(11) -0.0016(8) 0.0056(8) -0.0018(8) 
C2 0.0264(10) 0.0285(11) 0.0224(9) -0.0014(8) 0.0049(8) 0.0004(8) 
C3 0.0364(12) 0.0343(12) 0.0279(11) 0.0006(9) 0.0047(9) 0.0070(9) 
C4 0.103(4) 0.046(2) 0.132(5) -0.006(3) 0.074(4) 0.001(2) 
C5 0.089(3) 0.049(2) 0.101(4) 0.015(2) 0.051(3) -0.001(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 
Cu1 N4 1.996(3) 5_667 ? 
Cu1 N4 1.996(3) . ? 
Cu1 N5 2.004(3) 5_667 ? 
Cu1 N5 2.004(3) . ? 
Cr1 C3 2.065(3) 2 ? 
Cr1 C3 2.065(3) . ? 
Cr1 C1 2.080(2) 2 ? 
Cr1 C1 2.080(2) . ? 
Cr1 C2 2.085(2) . ? 
Cr1 C2 2.085(2) 2 ? 
K1 N3 2.776(3) 4_445 ? 
K1 N3 2.776(3) 3_545 ? 
K1 N1 2.846(2) 6_565 ? 
K1 N1 2.846(2) 5_566 ? 
K1 N2 3.229(3) 2 ? 
K1 N2 3.229(3) . ? 
K1 C2 3.262(3) 2 ? 
K1 C2 3.262(2) . ? 
N1 C1 1.146(3) . ? 
N1 K1 2.846(2) 5_566 ? 
N2 C2 1.160(4) . ? 
N3 C3 1.144(3) . ? 
N3 K1 2.776(3) 3_455 ? 
N4 C4 1.447(5) . ? 
N5 C5 1.451(5) . ? 
C4 C5 1.415(7) . ? 

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 
N4 Cu1 N4 180.000(1) 5_667 . ? 
N4 Cu1 N5 84.74(13) 5_667 5_667 ? 
N4 Cu1 N5 95.26(13) . 5_667 ? 
N4 Cu1 N5 95.26(13) 5_667 . ? 
N4 Cu1 N5 84.74(13) . . ? 
N5 Cu1 N5 180.0 5_667 . ? 
C3 Cr1 C3 90.0(2) 2 . ? 
C3 Cr1 C1 86.87(10) 2 2 ? 
C3 Cr1 C1 93.70(9) . 2 ? 
C3 Cr1 C1 93.70(9) 2 . ? 
C3 Cr1 C1 86.87(10) . . ? 
C1 Cr1 C1 179.20(14) 2 . ? 
C3 Cr1 C2 173.42(9) 2 . ? 
C3 Cr1 C2 88.41(10) . . ? 
C1 Cr1 C2 86.87(9) 2 . ? 
C1 Cr1 C2 92.59(9) . . ? 
C3 Cr1 C2 88.41(10) 2 2 ? 
C3 Cr1 C2 173.42(9) . 2 ? 
C1 Cr1 C2 92.59(9) 2 2 ? 
C1 Cr1 C2 86.87(9) . 2 ? 
C2 Cr1 C2 93.88(13) . 2 ? 
N3 K1 N3 91.97(15) 4_445 3_545 ? 
N3 K1 N1 102.39(8) 4_445 6_565 ? 
N3 K1 N1 87.08(8) 3_545 6_565 ? 
N3 K1 N1 87.08(8) 4_445 5_566 ? 
N3 K1 N1 102.39(8) 3_545 5_566 ? 
N1 K1 N1 166.48(14) 6_565 5_566 ? 
N3 K1 N2 169.44(8) 4_445 2 ? 
N3 K1 N2 86.54(9) 3_545 2 ? 
N1 K1 N2 87.98(8) 6_565 2 ? 
N1 K1 N2 83.05(8) 5_566 2 ? 
N3 K1 N2 86.54(9) 4_445 . ? 
N3 K1 N2 169.44(8) 3_545 . ? 
N1 K1 N2 83.05(8) 6_565 . ? 
N1 K1 N2 87.98(8) 5_566 . ? 
N2 K1 N2 96.80(9) 2 . ? 
N3 K1 C2 160.44(8) 4_445 2 ? 
N3 K1 C2 106.65(9) 3_545 2 ? 
N1 K1 C2 84.87(8) 6_565 2 ? 
N1 K1 C2 83.18(7) 5_566 2 ? 
N2 K1 C2 20.58(6) 2 2 ? 
N2 K1 C2 76.23(6) . 2 ? 
N3 K1 C2 106.65(9) 4_445 . ? 
N3 K1 C2 160.44(8) 3_545 . ? 
N1 K1 C2 83.18(7) 6_565 . ? 
N1 K1 C2 84.87(8) 5_566 . ? 
N2 K1 C2 76.23(6) 2 . ? 
N2 K1 C2 20.58(6) . . ? 
C2 K1 C2 55.68(8) 2 . ? 
C1 N1 K1 172.9(3) . 5_566 ? 
C2 N2 K1 81.3(2) . . ? 
C3 N3 K1 178.6(3) . 3_455 ? 
C4 N4 Cu1 110.6(2) . . ? 
C5 N5 Cu1 110.2(2) . . ? 
N1 C1 Cr1 179.1(2) . . ? 
N2 C2 Cr1 175.4(2) . . ? 
N2 C2 K1 78.1(2) . . ? 
Cr1 C2 K1 105.22(8) . . ? 
N3 C3 Cr1 176.5(2) . . ? 
C5 C4 N4 114.8(4) . . ? 
C4 C5 N5 115.1(3) . . ? 

_refine_diff_density_max    0.833 
_refine_diff_density_min   -0.838 
_refine_diff_density_rms    0.136