# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Jeffrey Long'
_publ_contact_author_address     
;
Department of Chemistry
University of California, Berkeley
Berkeley
CA
94720-1460
UNITED STATES OF AMERICA
;

_publ_contact_author_email       JRLONG@BERKELEY.EDU

_publ_section_title              
;
Linkage Isomerism in a Face-Centered Cubic
Cu6Cr8(CN)24 Cluster with an S = 15 Ground State
;
loop_
_publ_author_name
'Jeff Long'
'T.David Harris'

# Attachment '1.CIF'

data_(TBA)[TpCr(CN)3]
_database_code_depnum_ccdc_archive 'CCDC 624588'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H52 B Cr N10 O3'
_chemical_formula_sum            'C28 H52 B Cr N10 O3'
_chemical_formula_weight         639.61

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.193(2)
_cell_length_b                   11.258(2)
_cell_length_c                   16.324(3)
_cell_angle_alpha                76.275(3)
_cell_angle_beta                 87.493(3)
_cell_angle_gamma                60.506(3)
_cell_volume                     1732.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6336
_cell_measurement_theta_min      6.363
_cell_measurement_theta_max      51.076

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.882586
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150
_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  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9825
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         26.44
_reflns_number_total             6336
_reflns_number_gt                4639
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART v5.054d'
_computing_cell_refinement       'Bruker SAINT v7.07b'
_computing_data_reduction        'Bruker SAINT v7.07b'
_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^)+(0.1049P)^2^+1.3900P] 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         6336
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.64692(5) 0.22545(5) 0.86433(3) 0.02476(18) Uani 1 1 d . . .
B1 B 0.6727(4) 0.1416(4) 1.0651(2) 0.0240(7) Uani 1 1 d . . .
H1 H 0.6804 0.1158 1.1272 0.029 Uiso 1 1 calc R . .
C1 C 0.4801(4) 0.2715(4) 0.7870(2) 0.0342(8) Uani 1 1 d . . .
N1 N 0.3840(4) 0.3044(4) 0.7442(2) 0.0521(9) Uani 1 1 d . . .
C2 C 0.6534(4) 0.3976(4) 0.7884(2) 0.0350(8) Uani 1 1 d . . .
N2 N 0.6637(4) 0.4894(4) 0.7459(2) 0.0529(9) Uani 1 1 d . . .
C3 C 0.7822(4) 0.0984(4) 0.7909(2) 0.0303(7) Uani 1 1 d . . .
N3 N 0.8562(3) 0.0246(3) 0.7512(2) 0.0424(8) Uani 1 1 d . . .
O1 O 0.6969(14) 0.4779(13) 0.5675(8) 0.040(3) Uiso 0.25 1 d P . .
O2 O 0.4362(6) 0.3052(6) 0.5641(4) 0.0657(17) Uiso 0.70 1 d P . .
O2A O 0.4874(13) 0.2945(12) 0.5604(7) 0.052(3) Uiso 0.30 1 d P . .
O3 O 0.7176(7) 0.2259(6) 0.5808(4) 0.0704(17) Uiso 0.70 1 d P . .
O3A O 0.7708(13) 0.2207(12) 0.5773(7) 0.055(3) Uiso 0.30 1 d P . .
N4 N 0.8029(3) 0.1909(3) 0.94525(16) 0.0239(6) Uani 1 1 d . . .
C4 C 0.9195(3) 0.1967(3) 0.9340(2) 0.0294(7) Uani 1 1 d . . .
H4 H 0.9506 0.2170 0.8816 0.035 Uiso 1 1 calc R . .
N5 N 0.7955(3) 0.1582(3) 1.03085(16) 0.0236(6) Uani 1 1 d . . .
C5 C 0.9868(3) 0.1682(3) 1.0108(2) 0.0317(8) Uani 1 1 d . . .
H5 H 1.0693 0.1659 1.0201 0.038 Uiso 1 1 calc R . .
N6 N 0.6557(3) 0.0487(3) 0.94330(16) 0.0245(6) Uani 1 1 d . . .
C6 C 0.9054(3) 0.1437(3) 1.0713(2) 0.0279(7) Uani 1 1 d . . .
H6 H 0.9238 0.1213 1.1297 0.033 Uiso 1 1 calc R . .
N7 N 0.6689(2) 0.0291(3) 1.02889(16) 0.0226(6) Uani 1 1 d . . .
C7 C 0.6584(3) -0.0660(3) 0.9308(2) 0.0278(7) Uani 1 1 d . . .
H7 H 0.6515 -0.0813 0.8781 0.033 Uiso 1 1 calc R . .
N8 N 0.5130(3) 0.3357(3) 0.94351(16) 0.0234(6) Uani 1 1 d . . .
C8 C 0.6731(3) -0.1583(3) 1.0077(2) 0.0296(7) Uani 1 1 d . . .
H8 H 0.6779 -0.2452 1.0165 0.036 Uiso 1 1 calc R . .
N9 N 0.5402(3) 0.2826(3) 1.02920(16) 0.0225(6) Uani 1 1 d . . .
C9 C 0.6792(3) -0.0954(3) 1.0678(2) 0.0273(7) Uani 1 1 d . . .
H9 H 0.6888 -0.1323 1.1260 0.033 Uiso 1 1 calc R . .
C10 C 0.3923(3) 0.4570(3) 0.9309(2) 0.0279(7) Uani 1 1 d . . .
H10 H 0.3490 0.5157 0.8781 0.033 Uiso 1 1 calc R . .
C11 C 0.3418(3) 0.4823(3) 1.0071(2) 0.0295(7) Uani 1 1 d . . .
H11 H 0.2602 0.5587 1.0156 0.035 Uiso 1 1 calc R . .
C12 C 0.4375(3) 0.3708(3) 1.0680(2) 0.0267(7) Uani 1 1 d . . .
H12 H 0.4324 0.3583 1.1262 0.032 Uiso 1 1 calc R . .
N10 N 0.9324(6) 0.7390(4) 0.6073(2) 0.0833(17) Uani 1 1 d . . .
C13 C 0.7846(8) 0.8583(6) 0.6076(3) 0.087(2) Uani 1 1 d . . .
H13A H 0.7785 0.8893 0.6590 0.104 Uiso 1 1 calc R . .
H13B H 0.7676 0.9371 0.5603 0.104 Uiso 1 1 calc R . .
C14 C 0.6710(8) 0.8242(6) 0.6022(3) 0.096(2) Uani 1 1 d . . .
H14A H 0.6918 0.7387 0.6449 0.115 Uiso 1 1 calc R . .
H14B H 0.6656 0.8078 0.5471 0.115 Uiso 1 1 calc R . .
C15 C 0.5324(8) 0.9449(7) 0.6158(3) 0.099(2) Uani 1 1 d . . .
H15A H 0.5179 1.0317 0.5770 0.118 Uiso 1 1 calc R . .
H15B H 0.4599 0.9279 0.6014 0.118 Uiso 1 1 calc R . .
C16 C 0.5187(9) 0.9655(8) 0.7050(4) 0.107(2) Uani 1 1 d . . .
H16A H 0.5482 0.8764 0.7449 0.161 Uiso 1 1 calc R . .
H16B H 0.4242 1.0293 0.7112 0.161 Uiso 1 1 calc R . .
H16C H 0.5750 1.0037 0.7154 0.161 Uiso 1 1 calc R . .
C17 C 0.9975(8) 0.6032(8) 0.6839(5) 0.0469(17) Uiso 0.60 1 d P . .
C17A C 0.9254(10) 0.6257(9) 0.6815(5) 0.0270(18) Uiso 0.40 1 d P . .
C18 C 0.9594(9) 0.6375(8) 0.7709(5) 0.0225(16) Uiso 0.40 1 d P . .
C18A C 1.0318(14) 0.6452(14) 0.7694(8) 0.039(3) Uiso 0.30 1 d P . .
C18B C 0.8731(14) 0.6879(13) 0.7667(8) 0.036(3) Uiso 0.30 1 d P . .
C21 C 1.0287(8) 0.7962(6) 0.6102(3) 0.089(2) Uani 1 1 d . . .
H21A H 1.0094 0.8387 0.6579 0.106 Uiso 1 1 calc R . .
H21B H 1.0078 0.8706 0.5593 0.106 Uiso 1 1 calc R . .
C22 C 1.1819(9) 0.6903(6) 0.6178(4) 0.107(3) Uani 1 1 d . . .
H22A H 1.2035 0.6531 0.5679 0.128 Uiso 1 1 calc R . .
H22B H 1.2026 0.6123 0.6665 0.128 Uiso 1 1 calc R . .
C23 C 1.2772(11) 0.7541(8) 0.6274(4) 0.125(3) Uani 1 1 d . . .
H23A H 1.3709 0.6868 0.6196 0.150 Uiso 1 1 calc R . .
H23B H 1.2484 0.8385 0.5820 0.150 Uiso 1 1 calc R . .
C24 C 1.2785(9) 0.7899(8) 0.7071(4) 0.115(3) Uani 1 1 d . . .
H24A H 1.1856 0.8480 0.7192 0.172 Uiso 1 1 calc R . .
H24B H 1.3280 0.8402 0.7031 0.172 Uiso 1 1 calc R . .
H24C H 1.3227 0.7052 0.7517 0.172 Uiso 1 1 calc R . .
C25 C 0.9461(7) 0.6830(5) 0.5290(2) 0.0752(18) Uani 1 1 d . . .
H25A H 0.8842 0.6454 0.5310 0.090 Uiso 1 1 calc R . .
H25B H 1.0392 0.6054 0.5317 0.090 Uiso 1 1 calc R . .
C26 C 0.9154(6) 0.7906(5) 0.4433(2) 0.0634(14) Uani 1 1 d . . .
H26A H 0.8252 0.8727 0.4407 0.076 Uiso 1 1 calc R . .
H26B H 0.9836 0.8207 0.4365 0.076 Uiso 1 1 calc R . .
C27 C 0.9195(5) 0.7202(4) 0.3737(2) 0.0507(11) Uani 1 1 d . . .
H27A H 1.0057 0.6320 0.3816 0.061 Uiso 1 1 calc R . .
H27B H 0.8452 0.6986 0.3782 0.061 Uiso 1 1 calc R . .
C28 C 0.9060(6) 0.8111(5) 0.2859(3) 0.0615(13) Uani 1 1 d . . .
H28A H 0.8219 0.8995 0.2781 0.092 Uiso 1 1 calc R . .
H28B H 0.9049 0.7639 0.2443 0.092 Uiso 1 1 calc R . .
H28C H 0.9827 0.8275 0.2796 0.092 Uiso 1 1 calc R . .
O4A O 0.7363(6) 0.4835(6) 0.5681(3) 0.0514(16) Uiso 0.65 1 d P . .
C20A C 0.9870(13) 0.5046(10) 0.8383(6) 0.046(2) Uiso 0.50 1 d P . .
C19 C 0.9110(13) 0.5457(12) 0.8480(7) 0.028(2) Uiso 0.30 1 d P . .
C19B C 1.0576(17) 0.4851(16) 0.8462(9) 0.073(4) Uiso 0.50 1 d P . .
C19A C 1.064(2) 0.526(3) 0.8476(15) 0.040(6) Uiso 0.20 1 d P . .
C20 C 0.9915(8) 0.5219(8) 0.9268(5) 0.0391(17) Uiso 0.50 1 d P . .

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 0.0303(3) 0.0221(3) 0.0236(3) -0.0087(2) 0.0033(2) -0.0132(2)
B1 0.0260(18) 0.0224(18) 0.0246(18) -0.0081(15) 0.0032(14) -0.0120(15)
C1 0.044(2) 0.035(2) 0.0263(18) -0.0086(15) 0.0037(16) -0.0209(17)
N1 0.057(2) 0.064(2) 0.041(2) -0.0112(17) -0.0059(17) -0.034(2)
C2 0.044(2) 0.0315(19) 0.0275(18) -0.0085(16) 0.0047(15) -0.0172(17)
N2 0.086(3) 0.043(2) 0.0365(19) -0.0061(16) 0.0088(18) -0.038(2)
C3 0.0374(19) 0.0319(19) 0.0251(17) -0.0083(15) 0.0035(14) -0.0192(16)
N3 0.050(2) 0.0408(18) 0.0374(18) -0.0214(15) 0.0089(15) -0.0190(16)
N4 0.0255(14) 0.0223(13) 0.0259(14) -0.0094(11) 0.0071(11) -0.0123(12)
C4 0.0270(17) 0.0228(16) 0.042(2) -0.0147(15) 0.0137(14) -0.0130(14)
N5 0.0245(14) 0.0197(13) 0.0273(14) -0.0086(11) 0.0018(11) -0.0103(11)
C5 0.0197(16) 0.0215(16) 0.054(2) -0.0163(16) 0.0039(15) -0.0077(14)
N6 0.0229(14) 0.0217(13) 0.0282(14) -0.0100(11) 0.0017(11) -0.0089(11)
C6 0.0241(17) 0.0204(16) 0.0375(19) -0.0120(14) -0.0031(14) -0.0073(14)
N7 0.0208(13) 0.0201(13) 0.0254(14) -0.0059(11) 0.0025(10) -0.0090(11)
C7 0.0263(17) 0.0237(17) 0.0382(19) -0.0149(15) 0.0023(14) -0.0128(14)
N8 0.0259(14) 0.0194(13) 0.0262(14) -0.0064(11) 0.0005(11) -0.0118(11)
C8 0.0249(17) 0.0206(16) 0.047(2) -0.0099(15) 0.0017(14) -0.0133(14)
N9 0.0232(13) 0.0232(13) 0.0267(14) -0.0103(11) 0.0061(10) -0.0142(11)
C9 0.0245(16) 0.0225(16) 0.0326(18) -0.0030(14) 0.0027(13) -0.0115(14)
C10 0.0243(16) 0.0164(15) 0.0407(19) -0.0060(14) -0.0034(14) -0.0085(13)
C11 0.0197(16) 0.0209(16) 0.051(2) -0.0173(15) 0.0074(14) -0.0088(14)
C12 0.0297(17) 0.0259(17) 0.0330(18) -0.0166(14) 0.0105(14) -0.0168(15)
N10 0.192(5) 0.039(2) 0.0248(19) -0.0168(16) 0.018(2) -0.059(3)
C13 0.192(7) 0.053(3) 0.036(3) -0.024(2) 0.032(3) -0.071(4)
C14 0.209(8) 0.070(4) 0.045(3) -0.028(3) 0.030(4) -0.091(5)
C15 0.189(7) 0.096(5) 0.051(3) -0.034(3) 0.035(4) -0.095(5)
C16 0.185(8) 0.129(6) 0.061(4) -0.047(4) 0.045(4) -0.111(6)
C21 0.196(7) 0.051(3) 0.030(2) -0.017(2) 0.008(3) -0.066(4)
C22 0.188(8) 0.056(3) 0.053(3) -0.020(3) -0.017(4) -0.039(5)
C23 0.260(10) 0.122(6) 0.049(3) -0.038(4) 0.022(5) -0.131(7)
C24 0.174(8) 0.107(6) 0.061(4) -0.024(4) 0.005(4) -0.067(6)
C25 0.165(6) 0.039(2) 0.022(2) -0.0144(18) 0.010(3) -0.049(3)
C26 0.124(4) 0.039(2) 0.023(2) -0.0070(17) 0.007(2) -0.037(3)
C27 0.080(3) 0.045(2) 0.027(2) -0.0130(17) 0.0077(19) -0.029(2)
C28 0.089(4) 0.073(3) 0.027(2) -0.014(2) 0.008(2) -0.043(3)

_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 N8 2.054(3) . ?
Cr1 N4 2.057(3) . ?
Cr1 N6 2.058(3) . ?
Cr1 C2 2.071(4) . ?
Cr1 C1 2.071(4) . ?
Cr1 C3 2.073(4) . ?
B1 N7 1.539(4) . ?
B1 N5 1.540(4) . ?
B1 N9 1.542(4) . ?
C1 N1 1.155(5) . ?
C2 N2 1.154(5) . ?
C3 N3 1.152(4) . ?
O2 O2A 0.528(13) . ?
O3 O3A 0.571(12) . ?
N4 C4 1.341(4) . ?
N4 N5 1.368(4) . ?
C4 C5 1.377(5) . ?
N5 C6 1.342(4) . ?
C5 C6 1.385(5) . ?
N6 C7 1.339(4) . ?
N6 N7 1.365(4) . ?
N7 C9 1.344(4) . ?
C7 C8 1.384(5) . ?
N8 C10 1.344(4) . ?
N8 N9 1.367(4) . ?
C8 C9 1.361(5) . ?
N9 C12 1.349(4) . ?
C10 C11 1.377(5) . ?
C11 C12 1.374(5) . ?
N10 C21 1.511(8) . ?
N10 C25 1.524(5) . ?
N10 C13 1.535(8) . ?
N10 C17A 1.568(9) . ?
N10 C17 1.584(8) . ?
C13 C14 1.510(9) . ?
C14 C15 1.530(10) . ?
C15 C16 1.518(7) . ?
C17 C17A 0.717(9) . ?
C17 C18 1.548(10) . ?
C17 C18A 1.691(15) . ?
C17 C18B 1.954(15) . ?
C17A C18 1.576(11) . ?
C17A C18B 1.660(15) . ?
C17A C18A 2.021(16) . ?
C18 C18B 0.841(12) . ?
C18 C18A 0.855(13) . ?
C18 C20A 1.529(12) . ?
C18 C19A 1.57(2) . ?
C18 C19 1.679(14) . ?
C18 C19B 1.710(17) . ?
C18A C19A 1.52(3) . ?
C18A C18B 1.595(18) . ?
C18A C19B 1.830(19) . ?
C18A C20A 1.978(16) . ?
C18B C19 1.696(16) . ?
C18B C20A 1.910(16) . ?
C21 C22 1.521(10) . ?
C22 C23 1.582(10) . ?
C23 C24 1.453(8) . ?
C25 C26 1.539(6) . ?
C26 C27 1.520(5) . ?
C27 C28 1.515(6) . ?
C20A C19B 0.718(15) . ?
C20A C19 0.773(12) . ?
C20A C19A 1.03(3) . ?
C20A C20 1.510(12) . ?
C19 C19B 1.436(18) . ?
C19 C20 1.497(13) . ?
C19 C19A 1.61(3) . ?
C19B C19A 0.50(3) . ?
C19B C20 1.524(16) . ?
C19A C20 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cr1 N4 86.70(10) . . ?
N8 Cr1 N6 86.37(10) . . ?
N4 Cr1 N6 86.22(10) . . ?
N8 Cr1 C2 95.09(12) . . ?
N4 Cr1 C2 89.76(13) . . ?
N6 Cr1 C2 175.63(13) . . ?
N8 Cr1 C1 89.28(12) . . ?
N4 Cr1 C1 175.84(12) . . ?
N6 Cr1 C1 94.62(12) . . ?
C2 Cr1 C1 89.52(14) . . ?
N8 Cr1 C3 174.93(12) . . ?
N4 Cr1 C3 93.31(12) . . ?
N6 Cr1 C3 88.58(12) . . ?
C2 Cr1 C3 89.98(14) . . ?
C1 Cr1 C3 90.79(14) . . ?
N7 B1 N5 107.6(3) . . ?
N7 B1 N9 107.6(2) . . ?
N5 B1 N9 107.4(3) . . ?
N1 C1 Cr1 176.4(3) . . ?
N2 C2 Cr1 176.7(4) . . ?
N3 C3 Cr1 177.8(3) . . ?
C4 N4 N5 106.1(3) . . ?
C4 N4 Cr1 134.0(2) . . ?
N5 N4 Cr1 119.87(19) . . ?
N4 C4 C5 110.6(3) . . ?
C6 N5 N4 110.0(3) . . ?
C6 N5 B1 130.9(3) . . ?
N4 N5 B1 119.1(2) . . ?
C4 C5 C6 105.5(3) . . ?
C7 N6 N7 106.2(3) . . ?
C7 N6 Cr1 134.1(2) . . ?
N7 N6 Cr1 119.57(19) . . ?
N5 C6 C5 107.9(3) . . ?
C9 N7 N6 109.5(3) . . ?
C9 N7 B1 130.9(3) . . ?
N6 N7 B1 119.6(2) . . ?
N6 C7 C8 110.0(3) . . ?
C10 N8 N9 106.4(3) . . ?
C10 N8 Cr1 133.9(2) . . ?
N9 N8 Cr1 119.69(18) . . ?
C9 C8 C7 105.7(3) . . ?
C12 N9 N8 109.2(3) . . ?
C12 N9 B1 131.4(3) . . ?
N8 N9 B1 119.4(2) . . ?
N7 C9 C8 108.5(3) . . ?
N8 C10 C11 110.5(3) . . ?
C12 C11 C10 105.4(3) . . ?
N9 C12 C11 108.6(3) . . ?
C21 N10 C25 111.7(4) . . ?
C21 N10 C13 108.0(4) . . ?
C25 N10 C13 110.2(4) . . ?
C21 N10 C17A 123.9(5) . . ?
C25 N10 C17A 104.8(4) . . ?
C13 N10 C17A 97.0(5) . . ?
C21 N10 C17 101.7(5) . . ?
C25 N10 C17 104.9(4) . . ?
C13 N10 C17 120.1(4) . . ?
C17A N10 C17 26.3(3) . . ?
C14 C13 N10 116.6(4) . . ?
C13 C14 C15 110.7(5) . . ?
C16 C15 C14 114.9(6) . . ?
C17A C17 C18 79.0(10) . . ?
C17A C17 N10 75.6(10) . . ?
C18 C17 N10 113.0(6) . . ?
C17A C17 C18A 107.0(11) . . ?
C18 C17 C18A 30.2(5) . . ?
N10 C17 C18A 109.2(6) . . ?
C17A C17 C18B 55.8(10) . . ?
C18 C17 C18B 24.4(4) . . ?
N10 C17 C18B 96.8(5) . . ?
C18A C17 C18B 51.3(6) . . ?
C17 C17A N10 78.1(10) . . ?
C17 C17A C18 74.5(10) . . ?
N10 C17A C18 112.3(6) . . ?
C17 C17A C18B 103.3(11) . . ?
N10 C17A C18B 110.7(7) . . ?
C18 C17A C18B 30.0(4) . . ?
C17 C17A C18A 53.2(10) . . ?
N10 C17A C18A 95.3(6) . . ?
C18 C17A C18A 23.6(4) . . ?
C18B C17A C18A 50.2(6) . . ?
C18B C18 C18A 140.2(17) . . ?
C18B C18 C20A 103.5(12) . . ?
C18A C18 C20A 108.8(12) . . ?
C18B C18 C17 105.9(11) . . ?
C18A C18 C17 84.2(11) . . ?
C20A C18 C17 110.3(7) . . ?
C18B C18 C19A 131.5(14) . . ?
C18A C18 C19A 71.2(14) . . ?
C20A C18 C19A 38.7(11) . . ?
C17 C18 C19A 114.9(11) . . ?
C18B C18 C17A 80.6(11) . . ?
C18A C18 C17A 108.8(12) . . ?
C20A C18 C17A 109.9(7) . . ?
C17 C18 C17A 26.5(3) . . ?
C19A C18 C17A 131.8(11) . . ?
C18B C18 C19 76.7(11) . . ?
C18A C18 C19 129.7(12) . . ?
C20A C18 C19 27.4(4) . . ?
C17 C18 C19 123.8(7) . . ?
C19A C18 C19 59.5(10) . . ?
C17A C18 C19 110.6(7) . . ?
C18B C18 C19B 126.7(13) . . ?
C18A C18 C19B 84.0(12) . . ?
C20A C18 C19B 24.8(5) . . ?
C17 C18 C19B 106.8(7) . . ?
C19A C18 C19B 16.9(10) . . ?
C17A C18 C19B 118.1(8) . . ?
C19 C18 C19B 50.2(7) . . ?
C18 C18A C19A 76.7(14) . . ?
C18 C18A C18B 19.7(9) . . ?
C19A C18A C18B 90.5(13) . . ?
C18 C18A C17 65.6(10) . . ?
C19A C18A C17 109.4(13) . . ?
C18B C18A C17 72.9(8) . . ?
C18 C18A C19B 68.3(11) . . ?
C19A C18A C19B 13.6(11) . . ?
C18B C18A C19B 84.6(9) . . ?
C17 C18A C19B 95.9(8) . . ?
C18 C18A C20A 47.1(10) . . ?
C19A C18A C20A 30.7(11) . . ?
C18B C18A C20A 63.6(7) . . ?
C17 C18A C20A 86.6(7) . . ?
C19B C18A C20A 21.3(5) . . ?
C18 C18A C17A 47.6(9) . . ?
C19A C18A C17A 107.3(13) . . ?
C18B C18A C17A 53.1(6) . . ?
C17 C18A C17A 19.8(3) . . ?
C19B C18A C17A 94.0(8) . . ?
C20A C18A C17A 78.9(6) . . ?
C18 C18B C18A 20.1(9) . . ?
C18 C18B C17A 69.5(10) . . ?
C18A C18B C17A 76.7(8) . . ?
C18 C18B C19 74.4(11) . . ?
C18A C18B C19 89.7(9) . . ?
C17A C18B C19 105.8(8) . . ?
C18 C18B C20A 51.1(9) . . ?
C18A C18B C20A 68.0(8) . . ?
C17A C18B C20A 90.5(7) . . ?
C19 C18B C20A 23.8(4) . . ?
C18 C18B C17 49.6(9) . . ?
C18A C18B C17 55.8(7) . . ?
C17A C18B C17 20.9(4) . . ?
C19 C18B C17 102.3(8) . . ?
C20A C18B C17 81.6(6) . . ?
N10 C21 C22 116.1(5) . . ?
C21 C22 C23 113.7(6) . . ?
C24 C23 C22 116.4(7) . . ?
N10 C25 C26 115.8(3) . . ?
C27 C26 C25 108.1(3) . . ?
C28 C27 C26 112.8(4) . . ?
C19B C20A C19 149(2) . . ?
C19B C20A C19A 27(2) . . ?
C19 C20A C19A 127(2) . . ?
C19B C20A C20 77.4(15) . . ?
C19 C20A C20 74.2(12) . . ?
C19A C20A C20 69.5(14) . . ?
C19B C20A C18 91.8(16) . . ?
C19 C20A C18 87.2(13) . . ?
C19A C20A C18 72.6(14) . . ?
C20 C20A C18 112.0(7) . . ?
C19B C20A C18B 115.7(17) . . ?
C19 C20A C18B 62.4(12) . . ?
C19A C20A C18B 93.0(16) . . ?
C20 C20A C18B 107.2(7) . . ?
C18 C20A C18B 25.3(4) . . ?
C19B C20A C18A 67.7(16) . . ?
C19 C20A C18A 106.7(13) . . ?
C19A C20A C18A 49.3(14) . . ?
C20 C20A C18A 103.2(7) . . ?
C18 C20A C18A 24.2(5) . . ?
C18B C20A C18A 48.4(6) . . ?
C20A C19 C19B 15.0(11) . . ?
C20A C19 C20 76.0(12) . . ?
C19B C19 C20 62.6(8) . . ?
C20A C19 C19A 30.6(13) . . ?
C19B C19 C19A 17.7(10) . . ?
C20 C19 C19A 57.5(10) . . ?
C20A C19 C18 65.5(11) . . ?
C19B C19 C18 66.0(8) . . ?
C20 C19 C18 104.8(8) . . ?
C19A C19 C18 56.8(10) . . ?
C20A C19 C18B 93.7(13) . . ?
C19B C19 C18B 94.8(10) . . ?
C20 C19 C18B 119.6(9) . . ?
C19A C19 C18B 84.0(11) . . ?
C18 C19 C18B 28.8(5) . . ?
C19A C19B C20A 113(5) . . ?
C19A C19B C19 102(4) . . ?
C20A C19B C19 16.2(12) . . ?
C19A C19B C20 78(4) . . ?
C20A C19B C20 75.2(15) . . ?
C19 C19B C20 60.7(8) . . ?
C19A C19B C18 65(4) . . ?
C20A C19B C18 63.4(14) . . ?
C19 C19B C18 63.8(8) . . ?
C20 C19B C18 102.2(9) . . ?
C19A C19B C18A 46(4) . . ?
C20A C19B C18A 91.0(17) . . ?
C19 C19B C18A 89.7(10) . . ?
C20 C19B C18A 109.7(10) . . ?
C18 C19B C18A 27.7(5) . . ?
C19B C19A C20A 40(3) . . ?
C19B C19A C20 83(4) . . ?
C20A C19A C20 70.7(14) . . ?
C19B C19A C18A 121(4) . . ?
C20A C19A C18A 99.9(19) . . ?
C20 C19A C18A 130.9(18) . . ?
C19B C19A C18 98(4) . . ?
C20A C19A C18 68.7(14) . . ?
C20 C19A C18 110.6(15) . . ?
C18A C19A C18 32.1(7) . . ?
C19B C19A C19 61(4) . . ?
C20A C19A C19 22.6(9) . . ?
C20 C19A C19 57.4(10) . . ?
C18A C19A C19 95.4(14) . . ?
C18 C19A C19 63.7(10) . . ?
C19 C20 C19A 65.1(11) . . ?
C19 C20 C20A 29.8(5) . . ?
C19A C20 C20A 39.9(11) . . ?
C19 C20 C19B 56.8(7) . . ?
C19A C20 C19B 19.1(11) . . ?
C20A C20 C19B 27.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.888
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.888
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.076

# Attachment '2.CIF'

data_tdh15ka
_database_code_depnum_ccdc_archive 'CCDC 624589'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C148 H210 B8 Cl4 Cr8 Cu6 N72 O42'
_chemical_formula_sum            'C148 H210 B8 Cl4 Cr8 Cu6 N72 O42'
_chemical_formula_weight         4695.40

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   F-43c
_symmetry_space_group_name_Hall  'F -4c 2 3'

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

_cell_length_a                   34.9941(14)
_cell_length_b                   34.9941(14)
_cell_length_c                   34.9941(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     42853(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    160
_cell_measurement_reflns_used    3678
_cell_measurement_theta_min      4.656
_cell_measurement_theta_max      42.956

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             19296
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.839795
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      160
_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  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            56940
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         26.38
_reflns_number_total             3678
_reflns_number_gt                2119
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART v5.054d'
_computing_cell_refinement       'Bruker SAINT v7.07b'
_computing_data_reduction        'Bruker SAINT v7.07b'
_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^)+(0.1240P)^2^+524.6293P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(12)
_refine_ls_number_reflns         3678
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2459
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          2.676
_refine_ls_shift/su_mean         0.284

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
Cu1 Cu 0.2500 0.2500 0.11467(3) 0.0336(3) Uani 1 2 d S . .
Cr1 Cr 0.14948(7) 0.35052(7) 0.14948(7) 0.0325(10) Uani 1 3 d S . .
Cr2 Cr 0.14949(7) 0.14949(7) 0.14949(7) 0.0344(11) Uani 1 3 d S . .
N5 N 0.1035(3) 0.1179(3) 0.1673(4) 0.045(3) Uani 1 1 d . . .
N3 N 0.1648(4) 0.3807(4) 0.1037(4) 0.047(3) Uani 1 1 d . . .
C2 C 0.1942(5) 0.1819(3) 0.1316(4) 0.036(3) Uani 1 1 d . . .
N6 N 0.0852(4) 0.0964(4) 0.1392(5) 0.062(4) Uani 1 1 d . . .
N1 N 0.1823(3) 0.3083(3) 0.1307(4) 0.043(3) Uani 1 1 d . . .
N4 N 0.1405(5) 0.4035(4) 0.0856(4) 0.057(4) Uani 1 1 d . . .
O1 O 0.2500 0.2500 0.0517(3) 0.082(2) Uiso 1 2 d S . .
B1 B 0.0981(4) 0.4019(4) 0.0981(4) 0.063(12) Uani 1 3 d S . .
H1 H 0.0819 0.4181 0.0819 0.076 Uiso 1 3 calc SR . .
C3 C 0.2000(5) 0.3857(5) 0.0857(5) 0.067(5) Uani 1 1 d . . .
H3 H 0.2228 0.3733 0.0915 0.081 Uiso 1 1 calc R . .
C5 C 0.0865(4) 0.1125(4) 0.1991(5) 0.055(4) Uani 1 1 d . . .
H5 H 0.0937 0.1244 0.2218 0.066 Uiso 1 1 calc R . .
C1 C 0.2060(4) 0.2845(3) 0.1234(4) 0.039(4) Uani 1 1 d . . .
B2 B 0.0969(7) 0.0969(7) 0.0969(7) 0.069(11) Uani 1 3 d S . .
H2 H 0.0808 0.0808 0.0808 0.083 Uiso 1 3 calc SR . .
C7 C 0.0565(5) 0.0775(5) 0.1599(7) 0.081(6) Uani 1 1 d . . .
H7 H 0.0396 0.0600 0.1491 0.097 Uiso 1 1 calc R . .
N2 N 0.2141(4) 0.2039(4) 0.1229(4) 0.061(4) Uani 1 1 d . . .
C4 C 0.1942(7) 0.4124(5) 0.0574(4) 0.092(7) Uani 1 1 d . . .
H4 H 0.2129 0.4223 0.0413 0.110 Uiso 1 1 calc R . .
C6 C 0.0562(6) 0.0871(6) 0.1965(7) 0.091(7) Uiso 1 1 d . . .
H6 H 0.0398 0.0788 0.2157 0.109 Uiso 1 1 calc R . .
O3 O -0.0004(7) 0.0382(4) 0.2570(4) 0.093(4) Uiso 0.50 1 d P . .
O2 O 0.1362(6) 0.3251(7) -0.0024(13) 0.149(8) Uiso 0.50 1 d P . .
C10 C 0.1723(4) 0.2739(4) 0.0232(4) 0.091(4) Uiso 1 1 d . . .
C11 C 0.1884(6) 0.3023(7) -0.0227(6) 0.135(7) Uiso 1 1 d . . .
C9 C 0.1511(6) 0.3087(6) 0.0312(7) 0.131(7) Uiso 1 1 d . . .
C12 C 0.1448(6) 0.2938(7) -0.0342(7) 0.138(7) Uiso 1 1 d . . .
C8 C 0.1559(7) 0.4220(7) 0.0570(6) 0.090(7) Uani 1 1 d . . .
H8 H 0.1437 0.4383 0.0400 0.108 Uiso 1 1 calc R . .
O5 O 0.0000 0.0000 0.0910(9) 0.129(9) Uiso 0.50 2 d SP . .
Cl1 Cl 0.0000 0.0000 0.2343(2) 0.096(2) Uiso 0.50 2 d SP . .
O4 O 0.0000 0.0000 0.1904(9) 0.143(10) Uiso 0.50 2 d SP . .
C16 C 0.0000 0.0000 0.1178(8) 0.148(9) Uiso 1 2 d S . .
O6 O 0.000(2) -0.0327(12) 0.0788(10) 0.132(14) Uiso 0.25 1 d P . .
O7 O 0.2500 0.3007(14) 0.2500 0.106(13) Uiso 0.25 2 d SP . .
C13 C 0.1584(10) 0.2580(10) 0.0095(10) 0.054(10) Uiso 0.25 1 d P . .
C14 C 0.1228(10) 0.3030(10) -0.0028(16) 0.062(10) Uiso 0.25 1 d P . .
C15 C 0.1900(13) 0.3240(13) -0.0080(16) 0.074(15) Uiso 0.25 1 d P . .

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 0.0301(12) 0.0286(12) 0.0419(6) 0.000 0.000 -0.0021(17)
Cr1 0.0325(10) 0.0325(10) 0.0325(10) 0.0067(11) -0.0067(11) 0.0067(11)
Cr2 0.0344(11) 0.0344(11) 0.0344(11) -0.0055(12) -0.0055(12) -0.0055(12)
N5 0.026(5) 0.060(8) 0.048(7) 0.002(6) -0.002(6) -0.008(5)
N3 0.049(8) 0.042(7) 0.050(8) 0.005(6) -0.013(7) -0.006(6)
C2 0.038(7) 0.028(6) 0.041(9) -0.009(6) 0.003(7) -0.014(6)
N6 0.042(7) 0.063(9) 0.080(11) 0.000(8) -0.017(7) -0.022(7)
N1 0.046(7) 0.038(6) 0.045(7) 0.007(6) 0.001(6) 0.011(6)
N4 0.068(11) 0.057(9) 0.047(8) 0.020(7) -0.003(7) 0.014(8)
B1 0.063(12) 0.063(12) 0.063(12) 0.031(8) -0.031(8) 0.031(8)
C3 0.048(10) 0.081(12) 0.073(12) -0.003(9) 0.023(8) -0.023(9)
C5 0.036(7) 0.057(10) 0.073(11) 0.006(8) -0.006(7) -0.002(6)
C1 0.026(6) 0.033(7) 0.059(10) 0.000(6) -0.001(6) 0.007(6)
B2 0.069(11) 0.069(11) 0.069(11) -0.008(10) -0.008(10) -0.008(10)
C7 0.045(9) 0.068(10) 0.128(19) 0.010(12) -0.029(11) -0.027(8)
N2 0.062(9) 0.064(9) 0.057(9) -0.012(7) -0.008(7) 0.017(8)
C4 0.146(17) 0.096(11) 0.034(6) 0.019(6) 0.031(8) -0.058(10)
C8 0.113(17) 0.098(15) 0.058(10) 0.032(10) 0.025(11) -0.011(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
Cu1 C1 1.982(13) 74 ?
Cu1 C1 1.982(13) . ?
Cu1 N2 2.064(17) 74 ?
Cu1 N2 2.064(16) . ?
Cu1 O1 2.205(9) . ?
Cr1 N1 1.984(13) 84 ?
Cr1 N1 1.984(13) . ?
Cr1 N1 1.984(13) 30 ?
Cr1 N3 1.993(13) 84 ?
Cr1 N3 1.993(13) . ?
Cr1 N3 1.993(13) 30 ?
Cr2 C2 2.031(15) 5 ?
Cr2 C2 2.031(15) . ?
Cr2 C2 2.031(15) 9 ?
Cr2 N5 2.050(11) 5 ?
Cr2 N5 2.050(11) . ?
Cr2 N5 2.050(11) 9 ?
N5 C5 1.28(2) . ?
N5 N6 1.391(19) . ?
N3 N4 1.327(18) . ?
N3 C3 1.39(2) . ?
C2 N2 1.082(17) . ?
N6 C7 1.40(2) . ?
N6 B2 1.54(2) . ?
N1 C1 1.200(16) . ?
N4 C8 1.31(2) . ?
N4 B1 1.548(18) . ?
B1 N4 1.547(18) 84 ?
B1 N4 1.547(18) 30 ?
C3 C4 1.38(2) . ?
C5 C6 1.39(2) . ?
B2 N6 1.54(2) 5 ?
B2 N6 1.54(2) 9 ?
C7 C6 1.33(3) . ?
C4 C8 1.38(3) . ?
O3 Cl1 1.372(14) 87_445 ?
O3 Cl1 1.556(14) . ?
O2 C14 0.91(4) . ?
O2 C9 1.41(4) . ?
O2 C12 1.59(4) . ?
O2 C15 1.89(5) . ?
C10 C13 0.88(4) . ?
C10 C9 1.45(2) . ?
C10 C11 1.97(2) . ?
C11 C15 0.92(5) . ?
C11 C12 1.60(3) . ?
C9 C14 1.56(5) . ?
C9 C13 1.95(4) . ?
C9 C15 2.00(5) . ?
C12 C14 1.38(5) . ?
C12 C13 2.04(4) . ?
O5 C16 0.94(3) . ?
O5 O6 1.22(4) . ?
O5 O6 1.22(4) 2 ?
Cl1 Cl1 1.102(15) 87_445 ?
Cl1 O3 1.372(14) 87_445 ?
Cl1 O3 1.372(14) 88_445 ?
Cl1 O4 1.53(3) . ?
Cl1 O3 1.556(14) 2 ?
C16 O6 1.78(4) . ?
C16 O6 1.78(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 C1 162.2(9) 74 . ?
C1 Cu1 N2 88.9(6) 74 74 ?
C1 Cu1 N2 88.6(6) . 74 ?
C1 Cu1 N2 88.6(6) 74 . ?
C1 Cu1 N2 88.9(6) . . ?
N2 Cu1 N2 163.9(8) 74 . ?
C1 Cu1 O1 98.9(5) 74 . ?
C1 Cu1 O1 98.9(5) . . ?
N2 Cu1 O1 98.1(4) 74 . ?
N2 Cu1 O1 98.1(4) . . ?
N1 Cr1 N1 90.4(5) 84 . ?
N1 Cr1 N1 90.4(5) 84 30 ?
N1 Cr1 N1 90.4(5) . 30 ?
N1 Cr1 N3 88.5(5) 84 84 ?
N1 Cr1 N3 174.4(5) . 84 ?
N1 Cr1 N3 95.1(5) 30 84 ?
N1 Cr1 N3 95.1(5) 84 . ?
N1 Cr1 N3 88.5(5) . . ?
N1 Cr1 N3 174.4(5) 30 . ?
N3 Cr1 N3 86.1(6) 84 . ?
N1 Cr1 N3 174.4(5) 84 30 ?
N1 Cr1 N3 95.1(5) . 30 ?
N1 Cr1 N3 88.5(5) 30 30 ?
N3 Cr1 N3 86.1(6) 84 30 ?
N3 Cr1 N3 86.1(6) . 30 ?
C2 Cr2 C2 88.8(6) 5 . ?
C2 Cr2 C2 88.8(6) 5 9 ?
C2 Cr2 C2 88.8(6) . 9 ?
C2 Cr2 N5 178.6(5) 5 5 ?
C2 Cr2 N5 92.2(5) . 5 ?
C2 Cr2 N5 90.2(5) 9 5 ?
C2 Cr2 N5 90.2(5) 5 . ?
C2 Cr2 N5 178.6(5) . . ?
C2 Cr2 N5 92.2(5) 9 . ?
N5 Cr2 N5 88.8(5) 5 . ?
C2 Cr2 N5 92.2(5) 5 9 ?
C2 Cr2 N5 90.2(5) . 9 ?
C2 Cr2 N5 178.6(5) 9 9 ?
N5 Cr2 N5 88.8(5) 5 9 ?
N5 Cr2 N5 88.8(5) . 9 ?
C5 N5 N6 108.7(12) . . ?
C5 N5 Cr2 135.2(11) . . ?
N6 N5 Cr2 116.0(11) . . ?
N4 N3 C3 106.0(13) . . ?
N4 N3 Cr1 122.0(12) . . ?
C3 N3 Cr1 131.8(12) . . ?
N2 C2 Cr2 168.5(13) . . ?
N5 N6 C7 102.8(15) . . ?
N5 N6 B2 123.3(18) . . ?
C7 N6 B2 134(2) . . ?
C1 N1 Cr1 170.1(11) . . ?
C8 N4 N3 113.4(18) . . ?
C8 N4 B1 129.0(18) . . ?
N3 N4 B1 117.3(15) . . ?
N4 B1 N4 107.1(11) 84 . ?
N4 B1 N4 107.2(11) 84 30 ?
N4 B1 N4 107.1(11) . 30 ?
C4 C3 N3 106.2(18) . . ?
N5 C5 C6 113.1(17) . . ?
N1 C1 Cu1 172.3(11) . . ?
N6 B2 N6 105.4(17) 5 9 ?
N6 B2 N6 105.4(17) 5 . ?
N6 B2 N6 105.4(17) 9 . ?
C6 C7 N6 112.6(17) . . ?
C2 N2 Cu1 170.9(13) . . ?
C3 C4 C8 108.4(15) . . ?
C7 C6 C5 102.8(18) . . ?
Cl1 O3 Cl1 43.7(7) 87_445 . ?
C14 O2 C9 82(5) . . ?
C14 O2 C12 60(4) . . ?
C9 O2 C12 103.5(18) . . ?
C14 O2 C15 120(4) . . ?
C9 O2 C15 73(2) . . ?
C12 O2 C15 74(2) . . ?
C13 C10 C9 111(3) . . ?
C13 C10 C11 92(3) . . ?
C9 C10 C11 83.1(12) . . ?
C15 C11 C12 111(4) . . ?
C15 C11 C10 89(4) . . ?
C12 C11 C10 80.8(13) . . ?
O2 C9 C10 112(2) . . ?
O2 C9 C14 35.0(16) . . ?
C10 C9 C14 94.1(19) . . ?
O2 C9 C13 95(2) . . ?
C10 C9 C13 25.1(12) . . ?
C14 C9 C13 70.7(19) . . ?
O2 C9 C15 65(2) . . ?
C10 C9 C15 75.2(17) . . ?
C14 C9 C15 87(2) . . ?
C13 C9 C15 83.6(19) . . ?
C14 C12 O2 34.6(16) . . ?
C14 C12 C11 107(2) . . ?
O2 C12 C11 82.8(16) . . ?
C14 C12 C13 71(2) . . ?
O2 C12 C13 87(2) . . ?
C11 C12 C13 72.8(16) . . ?
N4 C8 C4 105.8(18) . . ?
C16 O5 O6 110(3) . . ?
C16 O5 O6 110(3) . 2 ?
O6 O5 O6 139(5) . 2 ?
Cl1 Cl1 O3 77.1(7) 87_445 87_445 ?
Cl1 Cl1 O3 77.1(7) 87_445 88_445 ?
O3 Cl1 O3 154.1(13) 87_445 88_445 ?
Cl1 Cl1 O4 180.000(3) 87_445 . ?
O3 Cl1 O4 102.9(7) 87_445 . ?
O3 Cl1 O4 102.9(7) 88_445 . ?
Cl1 Cl1 O3 59.3(6) 87_445 . ?
O3 Cl1 O3 83.4(3) 87_445 . ?
O3 Cl1 O3 83.4(3) 88_445 . ?
O4 Cl1 O3 120.7(6) . . ?
Cl1 Cl1 O3 59.3(6) 87_445 2 ?
O3 Cl1 O3 83.4(3) 87_445 2 ?
O3 Cl1 O3 83.4(3) 88_445 2 ?
O4 Cl1 O3 120.7(6) . 2 ?
O3 Cl1 O3 118.5(11) . 2 ?
O5 C16 O6 40.0(15) . . ?
O5 C16 O6 40.0(15) . 2 ?
O6 C16 O6 80(3) . 2 ?
O5 O6 C16 29.6(16) . . ?
C10 C13 C9 44(2) . . ?
C10 C13 C12 98(3) . . ?
C9 C13 C12 72.6(15) . . ?
O2 C14 C12 85(5) . . ?
O2 C14 C9 63(4) . . ?
C12 C14 C9 106(2) . . ?
C11 C15 O2 91(4) . . ?
C11 C15 C9 97(4) . . ?
O2 C15 C9 42.3(17) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.148