# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2001
# CCDC Number: 186/2299

data_compoud 1 (Cu-Cr)

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38 H80 Cl Cr Cu2 N14 O8'
_chemical_formula_weight          1075.68

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'
 'O'  'O'   0.0106   0.0060
 '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'
 'Cr'  'Cr'   0.3209   0.6236
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?

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                    10.6760(10)
_cell_length_b                    15.4830(10)
_cell_length_c                    15.8860(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.7510(10)
_cell_angle_gamma                 90.00
_cell_volume                      2622.9(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.360
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1138
_exptl_absorpt_coefficient_mu     1.157
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             19097
_diffrn_reflns_av_R_equivalents   0.0784
_diffrn_reflns_av_sigmaI/netI     0.1034
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.88
_diffrn_reflns_theta_max          31.62
_reflns_number_total              7078
_reflns_number_gt                 6861
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_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 w=1/[\s^2^(Fo^2^)+(0.0816P)^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_extinction_expression
'Fc'
_refine_ls_number_reflns          6861
_refine_ls_number_parameters      294
_refine_ls_number_restraints      10
_refine_ls_R_factor_all           0.1740
_refine_ls_R_factor_gt            0.0496
_refine_ls_wR_factor_ref          0.1580
_refine_ls_wR_factor_gt           0.1324
_refine_ls_goodness_of_fit_ref    0.850
_refine_ls_restrained_S_all       0.862
_refine_ls_shift/su_max           0.000
_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_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cu2 Cu 0.5000 0.0000 0.5000 0.04002(17) Uani 1 d S . .
Cu1 Cu 1.0000 0.0000 1.0000 0.04468(18) Uani 1 d S . .
Cr Cr 1.0000 0.0000 0.5000 0.03244(18) Uani 1 d S . .
Cl Cl 0.5000 0.0000 1.0000 0.1356(11) Uani 1 d SD . .
N1 N 1.1208(3) -0.0299(2) 0.90974(18) 0.0496(8) Uani 1 d . . .
N2 N 0.9576(3) 0.11994(19) 0.95239(19) 0.0505(8) Uani 1 d . . .
C1 C 1.0945(4) 0.0048(3) 0.8214(2) 0.0551(10) Uani 1 d . . .
H1 H 1.021(3) -0.043(2) 0.796(2) 0.041(9) Uiso 1 d . . .
C2 C 1.0705(4) 0.1015(3) 0.8240(2) 0.0601(12) Uani 1 d . . .
H2 H 1.0741 0.1233 0.7669 0.072 Uiso 1 calc R . .
H2A H 1.1394 0.1277 0.8568 0.072 Uiso 1 calc R . .
C3 C 0.9479(4) 0.1343(2) 0.8596(2) 0.0543(11) Uani 1 d . . .
C4 C 0.8491(5) 0.1535(3) 0.9976(3) 0.0669(12) Uani 1 d . . .
H4 H 0.7713 0.1308 0.9725 0.080 Uiso 1 calc R . .
H4A H 0.8463 0.2161 0.9943 0.080 Uiso 1 calc R . .
C5 C 0.8658(4) 0.1251(2) 1.0879(3) 0.0580(11) Uani 1 d . . .
H5 H 0.9399 0.1520 1.1141 0.070 Uiso 1 calc R . .
H5A H 0.7937 0.1424 1.1188 0.070 Uiso 1 calc R . .
C6 C 1.2081(5) -0.0136(3) 0.7681(3) 0.0893(16) Uani 1 d . . .
H6 H 1.2224 -0.0747 0.7659 0.107 Uiso 1 calc R . .
H6A H 1.2810 0.0145 0.7930 0.107 Uiso 1 calc R . .
H6B H 1.1917 0.0080 0.7120 0.107 Uiso 1 calc R . .
C7 C 0.8344(4) 0.0870(3) 0.8208(3) 0.0689(13) Uani 1 d . . .
H7 H 0.8336 0.0288 0.8416 0.069(13) Uiso 1 calc R . .
H7A H 0.8388 0.0863 0.7606 0.083 Uiso 1 calc R . .
H7B H 0.7592 0.1161 0.8358 0.083 Uiso 1 calc R . .
C8 C 0.9362(6) 0.2313(3) 0.8411(4) 0.0937(17) Uani 1 d . . .
H8 H 1.0075 0.2610 0.8664 0.112 Uiso 1 calc R . .
H8A H 0.8610 0.2531 0.8642 0.112 Uiso 1 calc R . .
H8B H 0.9329 0.2405 0.7813 0.112 Uiso 1 calc R . .
N3 N 0.5099(3) -0.06001(16) 0.38631(18) 0.0434(8) Uani 1 d . . .
N4 N 0.5952(3) -0.09596(15) 0.56403(17) 0.0388(7) Uani 1 d . . .
C9 C 0.5005(4) -0.1571(2) 0.3805(2) 0.0552(11) Uani 1 d . . .
C10 C 0.5999(4) -0.1938(2) 0.4435(2) 0.0553(11) Uani 1 d . . .
H10 H 0.6115 -0.2543 0.4298 0.066 Uiso 1 calc R . .
H10A H 0.6784 -0.1647 0.4340 0.066 Uiso 1 calc R . .
C11 C 0.5771(4) -0.1881(2) 0.5377(2) 0.0457(9) Uani 1 d . . .
H11 H 0.4915 -0.2067 0.5482 0.055 Uiso 1 calc R . .
C12 C 0.5676(4) -0.0814(2) 0.6553(2) 0.0530(10) Uani 1 d . . .
H12 H 0.4831 -0.1001 0.6657 0.064 Uiso 1 calc R . .
H12A H 0.6258 -0.1142 0.6916 0.064 Uiso 1 calc R . .
C13 C 0.5815(4) 0.0129(2) 0.6728(2) 0.0579(11) Uani 1 d . . .
H13 H 0.6666 0.0314 0.6636 0.070 Uiso 1 calc R . .
H13A H 0.5634 0.0251 0.7309 0.070 Uiso 1 calc R . .
C14 C 0.5334(6) -0.1867(3) 0.2928(3) 0.102(2) Uani 1 d . . .
H14 H 0.6147 -0.1650 0.2804 0.123 Uiso 1 calc R . .
H14A H 0.4720 -0.1650 0.2520 0.123 Uiso 1 calc R . .
H14B H 0.5342 -0.2486 0.2908 0.123 Uiso 1 calc R . .
C15 C 0.3760(6) -0.1913(3) 0.3916(4) 0.1010(19) Uani 1 d . . .
H15 H 0.3181 -0.1661 0.3505 0.121 Uiso 1 calc R . .
H15A H 0.3505 -0.1776 0.4472 0.121 Uiso 1 calc R . .
H15B H 0.3770 -0.2529 0.3845 0.121 Uiso 1 calc R . .
C16 C 0.6706(5) -0.2463(2) 0.5838(3) 0.0658(13) Uani 1 d . . .
H16 H 0.6577 -0.2441 0.6432 0.079 Uiso 1 calc R . .
H16A H 0.7541 -0.2274 0.5735 0.079 Uiso 1 calc R . .
H16B H 0.6593 -0.3045 0.5640 0.079 Uiso 1 calc R . .
N5 N 0.7151(4) 0.0530(2) 0.4531(2) 0.0601(10) Uani 1 d . . .
N6 N 1.1109(3) 0.08509(19) 0.3347(2) 0.0573(9) Uani 1 d . . .
N7 N 0.9530(4) -0.1765(2) 0.3973(2) 0.0734(11) Uani 1 d . . .
C17 C 0.8173(4) 0.0388(2) 0.4671(2) 0.0440(10) Uani 1 d . . .
C18 C 1.0676(4) 0.0548(2) 0.3931(2) 0.0409(9) Uani 1 d . . .
C19 C 0.9700(4) -0.1152(2) 0.4344(2) 0.0457(9) Uani 1 d . . .
O1W O 0.1904(3) 0.09517(17) 0.05669(19) 0.0704(8) Uani 1 d . . .
O2W O 0.8147(3) 0.68999(16) 0.30293(17) 0.0631(8) Uani 1 d . . .
O1 O 0.6109(5) -0.0413(3) 1.0282(4) 0.076 Uiso 0.50 d PD . .
O2 O 0.4756(6) 0.0667(3) 1.0662(3) 0.076 Uiso 0.50 d PD . .
O3 O 0.3940(5) -0.0486(3) 0.9873(4) 0.076 Uiso 0.50 d PD . .
O4 O 0.5257(6) 0.0527(3) 0.9241(3) 0.076 Uiso 0.50 d PD . .

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
Cu2 0.0467(4) 0.0383(3) 0.0340(3) -0.0022(3) -0.0089(3) 0.0059(3)
Cu1 0.0428(4) 0.0579(4) 0.0335(3) 0.0015(3) 0.0032(3) 0.0084(3)
Cr 0.0283(5) 0.0378(4) 0.0311(4) -0.0022(3) -0.0002(3) -0.0018(3)
Cl 0.0509(14) 0.1094(18) 0.245(4) 0.0209(19) -0.0067(17) 0.0081(12)
N1 0.054(2) 0.0680(19) 0.0267(16) -0.0045(13) -0.0032(15) 0.0080(16)
N2 0.058(2) 0.0543(18) 0.0375(18) 0.0055(13) -0.0114(16) -0.0039(15)
C1 0.055(3) 0.086(3) 0.0239(17) -0.010(2) -0.0012(16) -0.014(2)
C2 0.060(3) 0.085(3) 0.035(2) 0.0147(19) 0.002(2) -0.023(2)
C3 0.062(3) 0.053(2) 0.046(2) 0.0107(17) -0.022(2) -0.0113(19)
C4 0.068(3) 0.069(3) 0.064(3) -0.003(2) 0.010(3) 0.019(2)
C5 0.062(3) 0.054(2) 0.060(3) -0.0162(18) 0.018(2) 0.0088(19)
C6 0.083(4) 0.139(5) 0.047(3) -0.006(3) 0.021(3) 0.010(3)
C7 0.072(3) 0.068(3) 0.064(3) 0.002(2) -0.024(3) -0.006(2)
C8 0.118(5) 0.068(3) 0.096(4) 0.021(3) 0.007(4) -0.009(3)
N3 0.048(2) 0.0434(16) 0.0381(17) -0.0048(12) -0.0031(15) 0.0070(13)
N4 0.051(2) 0.0323(14) 0.0326(15) 0.0033(11) -0.0005(14) 0.0038(12)
C9 0.071(3) 0.044(2) 0.049(2) -0.0120(16) -0.010(2) 0.0089(19)
C10 0.059(3) 0.047(2) 0.059(3) -0.0030(17) -0.004(2) 0.0165(19)
C11 0.047(3) 0.0409(19) 0.049(2) -0.0035(15) 0.0061(19) -0.0078(16)
C12 0.061(3) 0.056(2) 0.042(2) 0.0028(17) 0.000(2) 0.0089(19)
C13 0.080(3) 0.053(2) 0.038(2) -0.0041(16) -0.019(2) 0.011(2)
C14 0.162(6) 0.078(3) 0.063(3) -0.023(3) -0.029(3) 0.052(3)
C15 0.104(5) 0.076(3) 0.123(5) 0.001(3) 0.005(4) -0.024(3)
C16 0.083(4) 0.051(2) 0.062(3) 0.0079(18) -0.011(3) 0.008(2)
N5 0.039(2) 0.073(2) 0.068(3) 0.0003(17) -0.002(2) -0.0055(18)
N6 0.068(3) 0.0513(18) 0.052(2) 0.0066(15) 0.0003(18) -0.0071(16)
N7 0.079(3) 0.076(3) 0.066(3) -0.018(2) 0.002(2) -0.008(2)
C17 0.061(3) 0.0382(18) 0.0317(19) -0.0054(14) -0.0053(19) -0.0008(18)
C18 0.042(3) 0.044(2) 0.036(2) 0.0010(14) 0.0022(18) -0.0018(16)
C19 0.065(3) 0.0408(19) 0.0311(19) -0.0043(15) -0.0007(18) 0.0076(17)
O1W 0.065(2) 0.079(2) 0.067(2) -0.0080(15) -0.0030(16) 0.0008(16)
O2W 0.066(2) 0.0654(17) 0.0581(18) -0.0077(13) 0.0048(15) -0.0035(14)

_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
Cu2 N3 2.038(3) 3_656 ?
Cu2 N3 2.038(3) . ?
Cu2 N4 2.044(2) . ?
Cu2 N4 2.044(2) 3_656 ?
Cu1 N1 2.027(3) 3_757 ?
Cu1 N1 2.027(3) . ?
Cu1 N2 2.048(3) 3_757 ?
Cu1 N2 2.048(3) . ?
Cr C18 2.059(4) 3_756 ?
Cr C18 2.059(4) . ?
Cr C19 2.083(3) 3_756 ?
Cr C19 2.083(3) . ?
Cr C17 2.083(5) 3_756 ?
Cr C17 2.083(5) . ?
Cl O3 1.365(5) 3_657 ?
Cl O3 1.365(5) . ?
Cl O1 1.400(5) . ?
Cl O1 1.400(5) 3_657 ?
Cl O4 1.493(5) . ?
Cl O4 1.493(5) 3_657 ?
Cl O2 1.505(5) 3_657 ?
Cl O2 1.505(5) . ?
N1 C5 1.482(5) 3_757 ?
N1 C1 1.516(5) . ?
N2 C4 1.486(5) . ?
N2 C3 1.490(5) . ?
C1 C2 1.520(6) . ?
C1 C6 1.539(6) . ?
C1 H1 1.13(3) . ?
C2 C3 1.536(6) . ?
C2 H2 0.9700 . ?
C2 H2A 0.9700 . ?
C3 C7 1.521(5) . ?
C3 C8 1.534(5) . ?
C4 C5 1.503(5) . ?
C4 H4 0.9700 . ?
C4 H4A 0.9700 . ?
C5 N1 1.482(5) 3_757 ?
C5 H5 0.9700 . ?
C5 H5A 0.9700 . ?
C6 H6 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 H7 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 H8 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
N3 C9 1.509(4) . ?
N3 C13 1.509(4) 3_656 ?
N4 C11 1.496(4) . ?
N4 C12 1.510(4) . ?
C9 C15 1.448(6) . ?
C9 C14 1.524(6) . ?
C9 C10 1.532(5) . ?
C10 C11 1.531(5) . ?
C10 H10 0.9700 . ?
C10 H10A 0.9700 . ?
C11 C16 1.508(5) . ?
C11 H11 0.9800 . ?
C12 C13 1.493(5) . ?
C12 H12 0.9700 . ?
C12 H12A 0.9700 . ?
C13 N3 1.509(4) 3_656 ?
C13 H13 0.9700 . ?
C13 H13A 0.9700 . ?
C14 H14 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 H16 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
N5 C17 1.125(5) . ?
N6 C18 1.156(4) . ?
N7 C19 1.128(4) . ?
O1 O3 1.413(7) 3_657 ?
O1 O4 1.685(8) 3_657 ?
O1 O2 1.768(8) 3_657 ?
O2 O3 1.689(8) 3_657 ?
O2 O1 1.768(8) 3_657 ?
O3 O1 1.413(7) 3_657 ?
O3 O4 1.615(8) 3_657 ?
O3 O2 1.689(8) 3_657 ?
O4 O3 1.615(8) 3_657 ?
O4 O1 1.685(8) 3_657 ?

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
N3 Cu2 N3 180.0 3_656 . ?
N3 Cu2 N4 86.33(11) 3_656 . ?
N3 Cu2 N4 93.67(11) . . ?
N3 Cu2 N4 93.67(11) 3_656 3_656 ?
N3 Cu2 N4 86.33(11) . 3_656 ?
N4 Cu2 N4 180.0 . 3_656 ?
N1 Cu1 N1 180.0 3_757 . ?
N1 Cu1 N2 94.73(13) 3_757 3_757 ?
N1 Cu1 N2 85.27(13) . 3_757 ?
N1 Cu1 N2 85.27(13) 3_757 . ?
N1 Cu1 N2 94.73(13) . . ?
N2 Cu1 N2 180.0 3_757 . ?
C18 Cr C18 180.0 3_756 . ?
C18 Cr C19 89.54(13) 3_756 3_756 ?
C18 Cr C19 90.46(13) . 3_756 ?
C18 Cr C19 90.46(13) 3_756 . ?
C18 Cr C19 89.54(13) . . ?
C19 Cr C19 180.0 3_756 . ?
C18 Cr C17 92.02(15) 3_756 3_756 ?
C18 Cr C17 87.98(15) . 3_756 ?
C19 Cr C17 90.11(14) 3_756 3_756 ?
C19 Cr C17 89.89(14) . 3_756 ?
C18 Cr C17 87.98(15) 3_756 . ?
C18 Cr C17 92.02(15) . . ?
C19 Cr C17 89.89(14) 3_756 . ?
C19 Cr C17 90.11(14) . . ?
C17 Cr C17 180.0 3_756 . ?
O3 Cl O3 180.0 3_657 . ?
O3 Cl O1 61.4(3) 3_657 . ?
O3 Cl O1 118.6(3) . . ?
O3 Cl O1 118.6(3) 3_657 3_657 ?
O3 Cl O1 61.4(3) . 3_657 ?
O1 Cl O1 180.000(2) . 3_657 ?
O3 Cl O4 68.6(3) 3_657 . ?
O3 Cl O4 111.4(3) . . ?
O1 Cl O4 108.8(3) . . ?
O1 Cl O4 71.2(3) 3_657 . ?
O3 Cl O4 111.4(3) 3_657 3_657 ?
O3 Cl O4 68.6(3) . 3_657 ?
O1 Cl O4 71.2(3) . 3_657 ?
O1 Cl O4 108.8(3) 3_657 3_657 ?
O4 Cl O4 180.000(2) . 3_657 ?
O3 Cl O2 108.1(3) 3_657 3_657 ?
O3 Cl O2 71.9(3) . 3_657 ?
O1 Cl O2 74.9(3) . 3_657 ?
O1 Cl O2 105.1(3) 3_657 3_657 ?
O4 Cl O2 76.5(3) . 3_657 ?
O4 Cl O2 103.5(3) 3_657 3_657 ?
O3 Cl O2 71.9(3) 3_657 . ?
O3 Cl O2 108.1(3) . . ?
O1 Cl O2 105.1(3) . . ?
O1 Cl O2 74.9(3) 3_657 . ?
O4 Cl O2 103.5(3) . . ?
O4 Cl O2 76.5(3) 3_657 . ?
O2 Cl O2 180.000(2) 3_657 . ?
C5 N1 C1 112.9(3) 3_757 . ?
C5 N1 Cu1 105.9(2) 3_757 . ?
C1 N1 Cu1 118.6(2) . . ?
C4 N2 C3 114.0(3) . . ?
C4 N2 Cu1 107.6(2) . . ?
C3 N2 Cu1 120.3(2) . . ?
N1 C1 C2 110.4(3) . . ?
N1 C1 C6 109.2(3) . . ?
C2 C1 C6 109.6(4) . . ?
N1 C1 H1 101.0(17) . . ?
C2 C1 H1 122.3(16) . . ?
C6 C1 H1 103.6(17) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2A 107.6 . . ?
C3 C2 H2A 107.6 . . ?
H2 C2 H2A 107.0 . . ?
N2 C3 C7 110.2(3) . . ?
N2 C3 C8 109.7(4) . . ?
C7 C3 C8 109.8(4) . . ?
N2 C3 C2 107.1(3) . . ?
C7 C3 C2 111.6(4) . . ?
C8 C3 C2 108.5(4) . . ?
N2 C4 C5 107.4(3) . . ?
N2 C4 H4 110.2 . . ?
C5 C4 H4 110.2 . . ?
N2 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
H4 C4 H4A 108.5 . . ?
N1 C5 C4 108.8(3) 3_757 . ?
N1 C5 H5 109.9 3_757 . ?
C4 C5 H5 109.9 . . ?
N1 C5 H5A 109.9 3_757 . ?
C4 C5 H5A 109.9 . . ?
H5 C5 H5A 108.3 . . ?
C1 C6 H6 109.5 . . ?
C1 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C7 H7 109.5 . . ?
C3 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C8 H8 109.5 . . ?
C3 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 N3 C13 113.8(3) . 3_656 ?
C9 N3 Cu2 120.1(2) . . ?
C13 N3 Cu2 105.8(2) 3_656 . ?
C11 N4 C12 112.4(3) . . ?
C11 N4 Cu2 120.0(2) . . ?
C12 N4 Cu2 104.7(2) . . ?
C15 C9 N3 114.6(4) . . ?
C15 C9 C14 104.7(4) . . ?
N3 C9 C14 109.7(4) . . ?
C15 C9 C10 113.3(4) . . ?
N3 C9 C10 106.7(3) . . ?
C14 C9 C10 107.6(4) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 107.7 . . ?
C9 C10 H10 107.7 . . ?
C11 C10 H10A 107.7 . . ?
C9 C10 H10A 107.7 . . ?
H10 C10 H10A 107.1 . . ?
N4 C11 C16 111.1(3) . . ?
N4 C11 C10 107.7(3) . . ?
C16 C11 C10 107.9(3) . . ?
N4 C11 H11 110.0 . . ?
C16 C11 H11 110.0 . . ?
C10 C11 H11 110.0 . . ?
C13 C12 N4 107.6(3) . . ?
C13 C12 H12 110.2 . . ?
N4 C12 H12 110.2 . . ?
C13 C12 H12A 110.2 . . ?
N4 C12 H12A 110.2 . . ?
H12 C12 H12A 108.5 . . ?
C12 C13 N3 107.5(3) . 3_656 ?
C12 C13 H13 110.2 . . ?
N3 C13 H13 110.2 3_656 . ?
C12 C13 H13A 110.2 . . ?
N3 C13 H13A 110.2 3_656 . ?
H13 C13 H13A 108.5 . . ?
C9 C14 H14 109.5 . . ?
C9 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C15 H15 109.5 . . ?
C9 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C16 H16 109.5 . . ?
C11 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C17 Cr 173.5(3) . . ?
N6 C18 Cr 177.0(3) . . ?
N7 C19 Cr 178.4(3) . . ?
Cl O1 O3 58.1(3) . 3_657 ?
Cl O1 O4 57.0(3) . 3_657 ?
O3 O1 O4 99.0(4) 3_657 3_657 ?
Cl O1 O2 55.3(3) . 3_657 ?
O3 O1 O2 93.3(4) 3_657 3_657 ?
O4 O1 O2 86.0(4) 3_657 3_657 ?
Cl O2 O3 50.2(2) . 3_657 ?
Cl O2 O1 49.9(2) . 3_657 ?
O3 O2 O1 86.9(3) 3_657 3_657 ?
Cl O3 O1 60.5(3) . 3_657 ?
Cl O3 O4 59.4(3) . 3_657 ?
O1 O3 O4 101.8(4) 3_657 3_657 ?
Cl O3 O2 57.9(3) . 3_657 ?
O1 O3 O2 95.8(4) 3_657 3_657 ?
O4 O3 O2 90.9(4) 3_657 3_657 ?
Cl O4 O3 51.9(2) . 3_657 ?
Cl O4 O1 51.9(2) . 3_657 ?
O3 O4 O1 92.2(4) 3_657 3_657 ?

_diffrn_measured_fraction_theta_max    0.753
_diffrn_measured_fraction_theta_full   0.753
_refine_diff_density_max    0.595
_refine_diff_density_min   -0.948
_refine_diff_density_rms    0.073