Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

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data_1
_database_code_depnum_ccdc_archive 'CCDC 645824'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[C36 H62 Br2 Cr2 Cu2 N12 O6]2+, 2 (ClO4)-, 3 MeCN, 0.5 H2O'
_chemical_formula_sum            'C42 H72 Br2 Cl2 Cr2 Cu2 N15 O14.50'
_chemical_formula_weight         1480.95

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'
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'
Br Br -0.2901 2.4595 '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                   14.6066(4)
_cell_length_b                   15.1533(4)
_cell_length_c                   15.1861(5)
_cell_angle_alpha                88.126(4)
_cell_angle_beta                 86.558(4)
_cell_angle_gamma                62.572(4)
_cell_volume                     2978.00(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_colour            'orange brown'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1510
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_T_max  0.7322
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '730 images at 1.5 deg. in \w, 30 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85515
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         31.06
_reflns_number_total             18932
_reflns_number_gt                16245
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_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^)+(0.0320P)^2^+3.7309P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18932
_refine_ls_number_parameters     772
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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
Br1 Br -0.002209(15) -0.019878(14) 0.271602(12) 0.02083(4) Uani 1 1 d . . .
Br2 Br 0.04195(2) 0.490428(17) 0.262329(14) 0.03020(5) Uani 1 1 d . . .
Cr1 Cr 0.25313(2) 0.09144(2) 0.220733(19) 0.01786(6) Uani 1 1 d . . .
Cr2 Cr -0.15202(2) 0.33207(2) 0.410465(18) 0.01426(6) Uani 1 1 d . . .
Cu1 Cu 0.013894(17) 0.129256(17) 0.196037(14) 0.01677(5) Uani 1 1 d . . .
Cu2 Cu -0.034167(18) 0.370835(17) 0.232748(14) 0.01785(5) Uani 1 1 d . . .
N1 N 0.33232(13) -0.05041(14) 0.28147(11) 0.0256(4) Uani 1 1 d . . .
C2 C 0.32339(16) -0.02635(19) 0.37726(14) 0.0316(5) Uani 1 1 d . . .
H2A H 0.3665 -0.0872 0.4108 0.038 Uiso 1 1 calc R . .
H2B H 0.2508 -0.0014 0.3997 0.038 Uiso 1 1 calc R . .
C3 C 0.35837(16) 0.0515(2) 0.39047(14) 0.0343(5) Uani 1 1 d . . .
H3A H 0.4343 0.0218 0.3803 0.041 Uiso 1 1 calc R . .
H3B H 0.3408 0.0757 0.4520 0.041 Uiso 1 1 calc R . .
N4 N 0.30693(13) 0.13776(15) 0.32764(12) 0.0274(4) Uani 1 1 d . . .
C5 C 0.38195(18) 0.1691(2) 0.28410(16) 0.0357(6) Uani 1 1 d . . .
H5A H 0.4193 0.1828 0.3297 0.043 Uiso 1 1 calc R . .
H5B H 0.3440 0.2311 0.2500 0.043 Uiso 1 1 calc R . .
C6 C 0.45891(17) 0.0886(2) 0.22283(16) 0.0339(5) Uani 1 1 d . . .
H6A H 0.4990 0.1151 0.1860 0.041 Uiso 1 1 calc R . .
H6B H 0.5077 0.0320 0.2580 0.041 Uiso 1 1 calc R . .
N7 N 0.40254(13) 0.05356(15) 0.16462(11) 0.0255(4) Uani 1 1 d . . .
C8 C 0.45399(16) -0.05709(17) 0.15853(14) 0.0274(4) Uani 1 1 d . . .
H8A H 0.5280 -0.0817 0.1407 0.033 Uiso 1 1 calc R . .
H8B H 0.4218 -0.0776 0.1131 0.033 Uiso 1 1 calc R . .
C9 C 0.44372(16) -0.10217(19) 0.24723(15) 0.0306(5) Uani 1 1 d . . .
H9A H 0.4662 -0.1741 0.2405 0.037 Uiso 1 1 calc R . .
H9B H 0.4882 -0.0941 0.2896 0.037 Uiso 1 1 calc R . .
C10 C 0.28678(18) -0.11796(17) 0.26695(16) 0.0311(5) Uani 1 1 d . . .
H10A H 0.2966 -0.1363 0.2045 0.047 Uiso 1 1 calc R . .
H10B H 0.2128 -0.0842 0.2837 0.047 Uiso 1 1 calc R . .
H10C H 0.3208 -0.1781 0.3031 0.047 Uiso 1 1 calc R . .
C11 C 0.22475(17) 0.22453(19) 0.37638(15) 0.0308(5) Uani 1 1 d . . .
H11A H 0.1770 0.2043 0.4082 0.046 Uiso 1 1 calc R . .
H11B H 0.1869 0.2778 0.3345 0.046 Uiso 1 1 calc R . .
H11C H 0.2564 0.2485 0.4185 0.046 Uiso 1 1 calc R . .
C12 C 0.40119(18) 0.09608(18) 0.07428(14) 0.0288(4) Uani 1 1 d . . .
H12A H 0.3655 0.1688 0.0773 0.043 Uiso 1 1 calc R . .
H12B H 0.3649 0.0735 0.0356 0.043 Uiso 1 1 calc R . .
H12C H 0.4723 0.0739 0.0507 0.043 Uiso 1 1 calc R . .
N21 N -0.29099(12) 0.36370(12) 0.48567(11) 0.0183(3) Uani 1 1 d . . .
C22 C -0.31922(14) 0.46039(14) 0.52950(13) 0.0199(3) Uani 1 1 d . . .
H22A H -0.3770 0.4751 0.5737 0.024 Uiso 1 1 calc R . .
H22B H -0.3424 0.5145 0.4850 0.024 Uiso 1 1 calc R . .
C23 C -0.22705(14) 0.45570(14) 0.57451(12) 0.0192(3) Uani 1 1 d . . .
H23A H -0.2418 0.5231 0.5932 0.023 Uiso 1 1 calc R . .
H23B H -0.2137 0.4128 0.6277 0.023 Uiso 1 1 calc R . .
N24 N -0.13359(11) 0.41428(12) 0.51167(10) 0.0164(3) Uani 1 1 d . . .
C25 C -0.04089(14) 0.33984(14) 0.55701(12) 0.0193(3) Uani 1 1 d . . .
H25A H -0.0314 0.3697 0.6106 0.023 Uiso 1 1 calc R . .
H25B H 0.0215 0.3202 0.5172 0.023 Uiso 1 1 calc R . .
C26 C -0.05501(14) 0.24905(14) 0.58229(12) 0.0183(3) Uani 1 1 d . . .
H26A H 0.0106 0.1953 0.6029 0.022 Uiso 1 1 calc R . .
H26B H -0.1083 0.2659 0.6310 0.022 Uiso 1 1 calc R . .
N27 N -0.08741(12) 0.21403(12) 0.50357(10) 0.0160(3) Uani 1 1 d . . .
C28 C -0.17368(15) 0.18910(14) 0.52687(13) 0.0203(3) Uani 1 1 d . . .
H28A H -0.1545 0.1411 0.5766 0.024 Uiso 1 1 calc R . .
H28B H -0.1857 0.1575 0.4758 0.024 Uiso 1 1 calc R . .
C29 C -0.27216(15) 0.28228(15) 0.55263(13) 0.0213(4) Uani 1 1 d . . .
H29A H -0.3314 0.2671 0.5562 0.026 Uiso 1 1 calc R . .
H29B H -0.2660 0.3048 0.6115 0.026 Uiso 1 1 calc R . .
C30 C -0.37846(15) 0.37663(16) 0.43197(14) 0.0239(4) Uani 1 1 d . . .
H30A H -0.3907 0.4288 0.3876 0.036 Uiso 1 1 calc R . .
H30B H -0.4408 0.3957 0.4705 0.036 Uiso 1 1 calc R . .
H30C H -0.3614 0.3140 0.4025 0.036 Uiso 1 1 calc R . .
C31 C -0.11550(16) 0.49808(15) 0.47638(14) 0.0240(4) Uani 1 1 d . . .
H31A H -0.1779 0.5477 0.4492 0.036 Uiso 1 1 calc R . .
H31B H -0.0578 0.4729 0.4321 0.036 Uiso 1 1 calc R . .
H31C H -0.0988 0.5287 0.5247 0.036 Uiso 1 1 calc R . .
C32 C 0.00227(14) 0.12277(14) 0.46854(12) 0.0191(3) Uani 1 1 d . . .
H32A H 0.0611 0.1364 0.4554 0.029 Uiso 1 1 calc R . .
H32B H -0.0160 0.1023 0.4145 0.029 Uiso 1 1 calc R . .
H32C H 0.0209 0.0694 0.5126 0.029 Uiso 1 1 calc R . .
O41 O 0.22858(11) 0.03074(11) 0.11900(9) 0.0210(3) Uani 1 1 d . . .
N42 N 0.12830(13) 0.07209(12) 0.10186(10) 0.0187(3) Uani 1 1 d . . .
C43 C 0.10244(16) 0.06865(15) 0.02200(13) 0.0224(4) Uani 1 1 d . . .
C44 C -0.01021(17) 0.12467(16) 0.01409(13) 0.0261(4) Uani 1 1 d . . .
C45 C -0.0616(2) 0.1456(2) -0.06415(16) 0.0441(7) Uani 1 1 d . . .
H45 H -0.0253 0.1191 -0.1187 0.053 Uiso 1 1 calc R . .
C46 C -0.1676(2) 0.2062(3) -0.05985(18) 0.0534(9) Uani 1 1 d . . .
H46 H -0.2044 0.2213 -0.1123 0.064 Uiso 1 1 calc R . .
C47 C -0.2208(2) 0.2453(2) 0.01981(17) 0.0409(6) Uani 1 1 d . . .
H47 H -0.2931 0.2880 0.0224 0.049 Uiso 1 1 calc R . .
C48 C -0.16499(17) 0.22017(16) 0.09599(14) 0.0261(4) Uani 1 1 d . . .
C49 C -0.20740(15) 0.25218(15) 0.18653(14) 0.0228(4) Uani 1 1 d . . .
N50 N -0.13831(12) 0.22792(12) 0.24541(10) 0.0185(3) Uani 1 1 d . . .
O51 O -0.17682(10) 0.24781(11) 0.33025(9) 0.0203(3) Uani 1 1 d . . .
N52 N -0.06316(13) 0.16095(13) 0.09100(11) 0.0225(3) Uani 1 1 d . . .
C53 C 0.17693(18) 0.01931(17) -0.05402(14) 0.0294(4) Uani 1 1 d . . .
H53A H 0.1947 0.0676 -0.0848 0.044 Uiso 1 1 calc R . .
H53B H 0.1453 -0.0061 -0.0948 0.044 Uiso 1 1 calc R . .
H53C H 0.2396 -0.0359 -0.0323 0.044 Uiso 1 1 calc R . .
C54 C -0.32093(17) 0.3070(2) 0.20661(16) 0.0348(5) Uani 1 1 d . . .
H54A H -0.3436 0.2640 0.2408 0.052 Uiso 1 1 calc R . .
H54B H -0.3568 0.3266 0.1514 0.052 Uiso 1 1 calc R . .
H54C H -0.3370 0.3666 0.2409 0.052 Uiso 1 1 calc R . .
O61 O 0.19667(11) 0.22393(11) 0.16779(9) 0.0228(3) Uani 1 1 d . . .
N62 N 0.09706(13) 0.28288(12) 0.14788(11) 0.0202(3) Uani 1 1 d . . .
C63 C 0.08481(17) 0.31161(16) 0.06601(13) 0.0242(4) Uani 1 1 d . . .
C64 C -0.02183(18) 0.38348(16) 0.04563(13) 0.0263(4) Uani 1 1 d . . .
C65 C -0.0590(2) 0.4175(2) -0.03804(15) 0.0378(6) Uani 1 1 d . . .
H65 H -0.0145 0.3945 -0.0895 0.045 Uiso 1 1 calc R . .
C66 C -0.1619(2) 0.4854(2) -0.04421(16) 0.0423(6) Uani 1 1 d . . .
H66 H -0.1879 0.5103 -0.1005 0.051 Uiso 1 1 calc R . .
C67 C -0.2280(2) 0.51772(19) 0.03077(15) 0.0361(5) Uani 1 1 d . . .
H67 H -0.2990 0.5634 0.0265 0.043 Uiso 1 1 calc R . .
C68 C -0.18674(18) 0.48096(16) 0.11200(13) 0.0261(4) Uani 1 1 d . . .
C69 C -0.24474(17) 0.50250(15) 0.19839(13) 0.0242(4) Uani 1 1 d . . .
N70 N -0.18752(13) 0.44911(12) 0.26119(10) 0.0195(3) Uani 1 1 d . . .
O71 O -0.22937(11) 0.45389(10) 0.34305(9) 0.0212(3) Uani 1 1 d . . .
N72 N -0.08616(14) 0.41698(13) 0.11722(11) 0.0230(3) Uani 1 1 d . . .
C73 C 0.1707(2) 0.2762(2) -0.00334(15) 0.0370(5) Uani 1 1 d . . .
H73A H 0.1441 0.3090 -0.0596 0.056 Uiso 1 1 calc R . .
H73B H 0.1994 0.2041 -0.0099 0.056 Uiso 1 1 calc R . .
H73C H 0.2248 0.2923 0.0139 0.056 Uiso 1 1 calc R . .
C74 C -0.35697(19) 0.57430(18) 0.20903(16) 0.0351(5) Uani 1 1 d . . .
H74A H -0.3972 0.5495 0.1778 0.053 Uiso 1 1 calc R . .
H74B H -0.3687 0.6391 0.1845 0.053 Uiso 1 1 calc R . .
H74C H -0.3787 0.5814 0.2718 0.053 Uiso 1 1 calc R . .
O100 O -0.02132(10) 0.30836(10) 0.34846(9) 0.0167(2) Uani 1 1 d D . .
H100 H 0.0109(19) 0.2612(15) 0.3442(18) 0.020 Uiso 1 1 d D . .
O200 O 0.11722(10) 0.12088(10) 0.27851(9) 0.0167(2) Uani 1 1 d D . .
H200 H 0.116(2) 0.0853(17) 0.3032(16) 0.020 Uiso 1 1 d D . .
Cl80 Cl -0.45820(4) 0.75953(4) 0.48464(4) 0.02788(10) Uani 1 1 d . . .
O81 O -0.37359(18) 0.68530(14) 0.53101(18) 0.0617(7) Uani 1 1 d . . .
O82 O -0.43121(14) 0.83499(14) 0.45148(15) 0.0441(5) Uani 1 1 d . . .
O83 O -0.54853(16) 0.80454(15) 0.54256(13) 0.0465(5) Uani 1 1 d . . .
O84 O -0.47984(14) 0.71395(15) 0.41286(12) 0.0385(4) Uani 1 1 d . . .
Cl90 Cl -0.48603(11) 0.26730(11) -0.00540(10) 0.0271(2) Uani 0.5662(17) 1 d PD
A 1
O91 O -0.4171(3) 0.2454(3) -0.0846(2) 0.0506(9) Uani 0.5662(17) 1 d PD A 1
O92 O -0.4321(5) 0.1909(6) 0.0584(6) 0.0522(14) Uani 0.5662(17) 1 d PD A 1
O93 O -0.5763(3) 0.2614(4) -0.0325(3) 0.0423(9) Uani 0.5662(17) 1 d PD A 1
O94 O -0.5031(4) 0.3625(3) 0.0241(3) 0.0499(9) Uani 0.5662(17) 1 d PD A 1
Cl95 Cl -0.49757(15) 0.27545(16) 0.02763(12) 0.0271(2) Uani 0.4338(17) 1 d PD A
2
O96 O -0.5735(3) 0.3089(3) 0.0993(3) 0.0347(9) Uani 0.4338(17) 1 d PD A 2
O97 O -0.4079(7) 0.1870(8) 0.0537(9) 0.0522(14) Uani 0.4338(17) 1 d PD A 2
O98 O -0.5397(4) 0.2541(6) -0.0481(4) 0.0423(9) Uani 0.4338(17) 1 d PD A 2
O99 O -0.4663(5) 0.3507(4) 0.0005(5) 0.0499(9) Uani 0.4338(17) 1 d PD A 2
N300 N 0.71144(19) -0.1483(2) 0.20310(16) 0.0453(5) Uani 1 1 d . . .
C301 C 0.73885(19) -0.2095(2) 0.25545(18) 0.0380(5) Uani 1 1 d . . .
C302 C 0.7750(2) -0.2885(2) 0.3223(2) 0.0485(7) Uani 1 1 d . . .
H30D H 0.7245 -0.3139 0.3322 0.073 Uiso 1 1 calc R . .
H30E H 0.7831 -0.2618 0.3776 0.073 Uiso 1 1 calc R . .
H30F H 0.8416 -0.3426 0.3019 0.073 Uiso 1 1 calc R . .
N400 N 0.21309(18) 0.0857(2) 0.58007(16) 0.0466(6) Uani 1 1 d . . .
C401 C 0.24289(18) 0.0221(2) 0.63040(17) 0.0386(6) Uani 1 1 d . . .
C402 C 0.2810(2) -0.0587(2) 0.69471(19) 0.0430(6) Uani 1 1 d . . .
H40A H 0.3475 -0.1117 0.6726 0.065 Uiso 1 1 calc R . .
H40B H 0.2312 -0.0851 0.7041 0.065 Uiso 1 1 calc R . .
H40C H 0.2900 -0.0338 0.7506 0.065 Uiso 1 1 calc R . .
N500 N -0.7336(6) 0.6605(4) 0.2366(3) 0.0837(19) Uani 0.5662(17) 1 d PD A 1
C501 C -0.6694(5) 0.6031(4) 0.1945(4) 0.0473(10) Uani 0.5662(17) 1 d PD A 1
C502 C -0.5906(4) 0.5332(4) 0.1356(4) 0.0512(10) Uani 0.5662(17) 1 d PD A 1
H50A H -0.5329 0.4859 0.1695 0.077 Uiso 0.5662(17) 1 calc PR A 1
H50B H -0.5659 0.5688 0.0934 0.077 Uiso 0.5662(17) 1 calc PR A 1
H50C H -0.6192 0.4971 0.1036 0.077 Uiso 0.5662(17) 1 calc PR A 1
N505 N -0.6711(10) 0.5976(6) 0.2288(5) 0.0837(19) Uani 0.4338(17) 1 d PD A 2
C506 C -0.6530(6) 0.5168(5) 0.2250(4) 0.0473(10) Uani 0.4338(17) 1 d PD A 2
C507 C -0.6368(6) 0.4150(5) 0.2264(5) 0.0512(10) Uani 0.4338(17) 1 d PD A 2
H50D H -0.5857 0.3775 0.1795 0.077 Uiso 0.4338(17) 1 calc PR A 2
H50E H -0.7021 0.4141 0.2169 0.077 Uiso 0.4338(17) 1 calc PR A 2
H50F H -0.6117 0.3846 0.2837 0.077 Uiso 0.4338(17) 1 calc PR A 2
O600 O -0.5471(5) 0.3700(5) 0.3019(5) 0.093(2) Uani 0.50 1 d P B 3

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
Br1 0.02575(9) 0.02017(9) 0.01693(8) -0.00399(6) 0.00250(7) -0.01103(7)
Br2 0.04692(13) 0.03200(11) 0.02162(9) -0.01127(8) 0.01197(9) -0.02752(10)
Cr1 0.01445(13) 0.02401(15) 0.01361(12) -0.00519(11) 0.00441(10) -0.00782(11)
Cr2 0.01214(12) 0.01598(13) 0.01296(12) -0.00202(10) 0.00144(9) -0.00513(10)
Cu1 0.01618(10) 0.01955(11) 0.01355(10) -0.00452(8) 0.00009(7) -0.00714(8)
Cu2 0.02187(11) 0.01796(11) 0.01270(10) -0.00221(8) 0.00302(8) -0.00858(9)
N1 0.0161(7) 0.0322(9) 0.0197(8) -0.0009(7) 0.0050(6) -0.0044(7)
C2 0.0181(9) 0.0447(13) 0.0171(9) -0.0004(8) 0.0027(7) -0.0020(9)
C3 0.0155(9) 0.0590(16) 0.0202(9) -0.0100(10) 0.0012(7) -0.0096(10)
N4 0.0165(7) 0.0434(11) 0.0221(8) -0.0128(7) 0.0057(6) -0.0138(8)
C5 0.0264(11) 0.0585(16) 0.0312(11) -0.0218(11) 0.0118(9) -0.0274(11)
C6 0.0219(10) 0.0550(15) 0.0302(11) -0.0163(10) 0.0106(8) -0.0226(10)
N7 0.0193(8) 0.0360(10) 0.0207(8) -0.0089(7) 0.0088(6) -0.0128(7)
C8 0.0173(9) 0.0346(11) 0.0236(9) -0.0062(8) 0.0076(7) -0.0068(8)
C9 0.0169(9) 0.0365(12) 0.0256(10) -0.0007(9) 0.0058(7) -0.0020(8)
C10 0.0290(11) 0.0285(11) 0.0298(11) 0.0033(9) 0.0066(8) -0.0094(9)
C11 0.0219(9) 0.0471(13) 0.0256(10) -0.0196(9) 0.0083(8) -0.0177(9)
C12 0.0287(10) 0.0352(11) 0.0235(9) -0.0083(8) 0.0131(8) -0.0167(9)
N21 0.0137(7) 0.0197(7) 0.0199(7) -0.0012(6) 0.0012(5) -0.0066(6)
C22 0.0143(8) 0.0202(9) 0.0210(8) -0.0047(7) 0.0037(6) -0.0046(7)
C23 0.0153(8) 0.0201(8) 0.0185(8) -0.0058(7) 0.0043(6) -0.0051(7)
N24 0.0129(6) 0.0179(7) 0.0174(7) -0.0034(5) 0.0032(5) -0.0063(6)
C25 0.0155(8) 0.0220(9) 0.0193(8) -0.0059(7) 0.0001(6) -0.0073(7)
C26 0.0179(8) 0.0201(8) 0.0141(7) -0.0039(6) 0.0005(6) -0.0063(7)
N27 0.0150(7) 0.0175(7) 0.0143(6) -0.0032(5) 0.0018(5) -0.0066(6)
C28 0.0190(8) 0.0195(8) 0.0234(9) 0.0006(7) 0.0021(7) -0.0101(7)
C29 0.0165(8) 0.0231(9) 0.0240(9) 0.0002(7) 0.0039(7) -0.0095(7)
C30 0.0143(8) 0.0275(10) 0.0285(10) -0.0012(8) -0.0018(7) -0.0084(7)
C31 0.0229(9) 0.0216(9) 0.0294(10) -0.0029(8) 0.0041(8) -0.0124(8)
C32 0.0176(8) 0.0170(8) 0.0192(8) -0.0038(6) 0.0014(6) -0.0051(7)
O41 0.0186(6) 0.0240(7) 0.0172(6) -0.0058(5) 0.0026(5) -0.0072(5)
N42 0.0210(7) 0.0192(7) 0.0145(7) -0.0039(6) 0.0007(6) -0.0080(6)
C43 0.0284(10) 0.0206(9) 0.0161(8) -0.0058(7) 0.0016(7) -0.0093(8)
C44 0.0300(10) 0.0259(10) 0.0182(9) -0.0088(7) -0.0036(8) -0.0086(8)
C45 0.0435(14) 0.0515(16) 0.0219(11) -0.0167(10) -0.0084(10) -0.0070(12)
C46 0.0399(14) 0.071(2) 0.0280(12) -0.0170(13) -0.0179(11) -0.0041(14)
C47 0.0304(12) 0.0498(15) 0.0299(12) -0.0122(11) -0.0136(10) -0.0054(11)
C48 0.0242(10) 0.0274(10) 0.0238(9) -0.0092(8) -0.0065(8) -0.0082(8)
C49 0.0190(8) 0.0221(9) 0.0242(9) -0.0072(7) -0.0047(7) -0.0060(7)
N50 0.0186(7) 0.0186(7) 0.0171(7) -0.0046(6) -0.0007(6) -0.0075(6)
O51 0.0185(6) 0.0249(7) 0.0168(6) -0.0061(5) 0.0007(5) -0.0092(5)
N52 0.0230(8) 0.0239(8) 0.0181(7) -0.0070(6) -0.0043(6) -0.0076(7)
C53 0.0346(11) 0.0307(11) 0.0170(9) -0.0094(8) 0.0037(8) -0.0101(9)
C54 0.0185(9) 0.0413(13) 0.0332(12) -0.0130(10) -0.0081(8) -0.0024(9)
O61 0.0212(7) 0.0240(7) 0.0224(7) -0.0046(5) 0.0072(5) -0.0104(6)
N62 0.0241(8) 0.0191(7) 0.0178(7) -0.0054(6) 0.0053(6) -0.0108(6)
C63 0.0337(11) 0.0234(9) 0.0164(8) -0.0045(7) 0.0073(7) -0.0147(8)
C64 0.0369(11) 0.0269(10) 0.0155(8) -0.0027(7) 0.0033(8) -0.0155(9)
C65 0.0479(14) 0.0440(14) 0.0157(9) 0.0005(9) 0.0022(9) -0.0165(12)
C66 0.0507(16) 0.0500(16) 0.0172(10) 0.0056(10) -0.0056(10) -0.0154(13)
C67 0.0382(13) 0.0361(13) 0.0224(10) 0.0031(9) -0.0054(9) -0.0068(10)
C68 0.0336(11) 0.0225(9) 0.0178(9) 0.0004(7) -0.0018(8) -0.0092(8)
C69 0.0280(10) 0.0198(9) 0.0197(9) -0.0008(7) -0.0020(7) -0.0064(8)
N70 0.0233(8) 0.0182(7) 0.0144(7) -0.0017(6) 0.0016(6) -0.0075(6)
O71 0.0211(6) 0.0206(6) 0.0147(6) -0.0003(5) 0.0027(5) -0.0038(5)
N72 0.0312(9) 0.0213(8) 0.0145(7) -0.0013(6) 0.0011(6) -0.0106(7)
C73 0.0416(13) 0.0453(14) 0.0200(10) -0.0029(9) 0.0132(9) -0.0181(11)
C74 0.0334(12) 0.0306(12) 0.0248(10) 0.0022(9) -0.0046(9) -0.0004(9)
O100 0.0164(6) 0.0173(6) 0.0143(6) -0.0032(5) 0.0036(5) -0.0062(5)
O200 0.0154(6) 0.0206(6) 0.0131(6) -0.0016(5) 0.0014(4) -0.0077(5)
Cl80 0.0207(2) 0.0212(2) 0.0390(3) -0.00586(19) -0.00853(19) -0.00617(18)
O81 0.0536(13) 0.0231(9) 0.0998(19) -0.0010(10) -0.0495(13) -0.0050(9)
O82 0.0294(9) 0.0343(10) 0.0730(14) -0.0033(9) -0.0041(9) -0.0179(8)
O83 0.0490(11) 0.0406(11) 0.0413(10) -0.0097(8) 0.0144(9) -0.0147(9)
O84 0.0388(10) 0.0464(10) 0.0378(9) -0.0141(8) -0.0008(7) -0.0252(8)
Cl90 0.0208(4) 0.0248(4) 0.0322(7) 0.0048(6) -0.0020(5) -0.0076(3)
O91 0.052(2) 0.057(2) 0.044(2) -0.0176(17) 0.0158(16) -0.0276(19)
O92 0.035(3) 0.0463(14) 0.0743(19) 0.0266(13) -0.021(3) -0.018(2)
O93 0.030(2) 0.0383(14) 0.056(2) 0.0071(14) -0.0121(19) -0.012(2)
O94 0.064(3) 0.0284(14) 0.047(3) -0.0099(14) 0.0115(17) -0.013(2)
Cl95 0.0208(4) 0.0248(4) 0.0322(7) 0.0048(6) -0.0020(5) -0.0076(3)
O96 0.033(2) 0.0261(18) 0.044(2) -0.0048(16) 0.0072(17) -0.0138(16)
O97 0.035(3) 0.0463(14) 0.0743(19) 0.0266(13) -0.021(3) -0.018(2)
O98 0.030(2) 0.0383(14) 0.056(2) 0.0071(14) -0.0121(19) -0.012(2)
O99 0.064(3) 0.0284(14) 0.047(3) -0.0099(14) 0.0115(17) -0.013(2)
N300 0.0367(12) 0.0544(15) 0.0402(12) -0.0023(11) 0.0012(10) -0.0173(11)
C301 0.0273(11) 0.0457(15) 0.0360(13) -0.0090(11) 0.0074(9) -0.0130(11)
C302 0.0494(16) 0.0427(15) 0.0418(15) -0.0042(12) 0.0085(12) -0.0123(13)
N400 0.0293(11) 0.0747(18) 0.0330(11) -0.0024(11) 0.0017(9) -0.0218(12)
C401 0.0220(10) 0.0634(18) 0.0287(11) -0.0108(12) 0.0047(9) -0.0181(11)
C402 0.0249(11) 0.0558(17) 0.0409(14) -0.0040(12) 0.0042(10) -0.0127(11)
N500 0.140(6) 0.062(3) 0.035(2) -0.001(3) 0.025(3) -0.038(3)
C501 0.063(3) 0.052(3) 0.0300(19) -0.0014(17) 0.0012(18) -0.028(2)
C502 0.044(2) 0.049(2) 0.056(3) -0.006(2) 0.0112(19) -0.0190(19)
N505 0.140(6) 0.062(3) 0.035(2) -0.001(3) 0.025(3) -0.038(3)
C506 0.063(3) 0.052(3) 0.0300(19) -0.0014(17) 0.0012(18) -0.028(2)
C507 0.044(2) 0.049(2) 0.056(3) -0.006(2) 0.0112(19) -0.0190(19)
O600 0.081(4) 0.091(5) 0.115(6) -0.015(4) 0.019(4) -0.047(4)

_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
Br1 Cu1 2.6013(3) . ?
Br2 Cu2 2.5868(3) . ?
Cr1 O61 1.9508(15) . ?
Cr1 O41 1.9557(14) . ?
Cr1 O200 1.9775(13) . ?
Cr1 N7 2.1149(17) . ?
Cr1 N4 2.1169(18) . ?
Cr1 N1 2.1253(19) . ?
Cr2 O71 1.9560(14) . ?
Cr2 O51 1.9561(14) . ?
Cr2 O100 1.9582(13) . ?
Cr2 N24 2.1143(16) . ?
Cr2 N21 2.1250(16) . ?
Cr2 N27 2.1282(16) . ?
Cu1 N52 1.9259(17) . ?
Cu1 O200 1.9755(13) . ?
Cu1 N42 2.0121(16) . ?
Cu1 N50 2.1333(16) . ?
Cu2 N72 1.9324(17) . ?
Cu2 O100 1.9458(14) . ?
Cu2 N70 2.0200(17) . ?
Cu2 N62 2.1386(16) . ?
N1 C10 1.483(3) . ?
N1 C2 1.495(3) . ?
N1 C9 1.511(3) . ?
C2 C3 1.509(4) . ?
C3 N4 1.511(3) . ?
N4 C11 1.490(3) . ?
N4 C5 1.495(3) . ?
C5 C6 1.518(3) . ?
C6 N7 1.504(3) . ?
N7 C8 1.492(3) . ?
N7 C12 1.494(3) . ?
C8 C9 1.521(3) . ?
N21 C30 1.490(2) . ?
N21 C22 1.495(2) . ?
N21 C29 1.507(3) . ?
C22 C23 1.518(3) . ?
C23 N24 1.504(2) . ?
N24 C31 1.489(2) . ?
N24 C25 1.495(2) . ?
C25 C26 1.517(3) . ?
C26 N27 1.508(2) . ?
N27 C32 1.486(2) . ?
N27 C28 1.494(2) . ?
C28 C29 1.521(3) . ?
O41 N42 1.340(2) . ?
N42 C43 1.301(2) . ?
C43 C44 1.474(3) . ?
C43 C53 1.494(3) . ?
C44 N52 1.344(3) . ?
C44 C45 1.393(3) . ?
C45 C46 1.388(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.395(3) . ?
C48 N52 1.336(3) . ?
C48 C49 1.474(3) . ?
C49 N50 1.303(2) . ?
C49 C54 1.490(3) . ?
N50 O51 1.360(2) . ?
O61 N62 1.358(2) . ?
N62 C63 1.299(3) . ?
C63 C64 1.477(3) . ?
C63 C73 1.493(3) . ?
C64 N72 1.340(3) . ?
C64 C65 1.399(3) . ?
C65 C66 1.383(4) . ?
C66 C67 1.392(4) . ?
C67 C68 1.389(3) . ?
C68 N72 1.342(3) . ?
C68 C69 1.478(3) . ?
C69 N70 1.298(3) . ?
C69 C74 1.495(3) . ?
N70 O71 1.341(2) . ?
Cl80 O83 1.432(2) . ?
Cl80 O84 1.4342(17) . ?
Cl80 O81 1.4354(19) . ?
Cl80 O82 1.439(2) . ?
Cl90 O94 1.429(4) . ?
Cl90 O92 1.441(5) . ?
Cl90 O93 1.447(4) . ?
Cl90 O91 1.464(3) . ?
Cl95 O96 1.429(4) . ?
Cl95 O97 1.442(6) . ?
Cl95 O98 1.448(5) . ?
Cl95 O99 1.452(5) . ?
N300 C301 1.140(4) . ?
C301 C302 1.465(4) . ?
N400 C401 1.143(4) . ?
C401 C402 1.457(4) . ?
N500 C501 1.121(6) . ?
C501 C502 1.436(6) . ?
N505 C506 1.131(7) . ?
C506 C507 1.448(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
O61 Cr1 O41 94.12(6) . . ?
O61 Cr1 O200 91.18(6) . . ?
O41 Cr1 O200 92.52(6) . . ?
O61 Cr1 N7 91.87(7) . . ?
O41 Cr1 N7 88.58(6) . . ?
O200 Cr1 N7 176.67(7) . . ?
O61 Cr1 N4 91.59(7) . . ?
O41 Cr1 N4 169.94(7) . . ?
O200 Cr1 N4 95.63(6) . . ?
N7 Cr1 N4 82.96(7) . . ?
O61 Cr1 N1 172.33(7) . . ?
O41 Cr1 N1 90.61(7) . . ?
O200 Cr1 N1 94.64(6) . . ?
N7 Cr1 N1 82.21(7) . . ?
N4 Cr1 N1 82.89(8) . . ?
O71 Cr2 O51 94.05(6) . . ?
O71 Cr2 O100 92.16(6) . . ?
O51 Cr2 O100 93.20(6) . . ?
O71 Cr2 N24 90.93(6) . . ?
O51 Cr2 N24 171.80(6) . . ?
O100 Cr2 N24 93.12(6) . . ?
O71 Cr2 N21 88.16(6) . . ?
O51 Cr2 N21 91.34(6) . . ?
O100 Cr2 N21 175.42(6) . . ?
N24 Cr2 N21 82.30(6) . . ?
O71 Cr2 N27 169.35(6) . . ?
O51 Cr2 N27 91.71(6) . . ?
O100 Cr2 N27 96.46(6) . . ?
N24 Cr2 N27 82.39(6) . . ?
N21 Cr2 N27 82.75(6) . . ?
N52 Cu1 O200 159.36(7) . . ?
N52 Cu1 N42 78.65(7) . . ?
O200 Cu1 N42 88.45(6) . . ?
N52 Cu1 N50 78.01(7) . . ?
O200 Cu1 N50 110.53(6) . . ?
N42 Cu1 N50 154.35(7) . . ?
N52 Cu1 Br1 106.83(6) . . ?
O200 Cu1 Br1 92.22(4) . . ?
N42 Cu1 Br1 106.81(5) . . ?
N50 Cu1 Br1 90.06(5) . . ?
N72 Cu2 O100 158.60(7) . . ?
N72 Cu2 N70 78.26(7) . . ?
O100 Cu2 N70 88.27(6) . . ?
N72 Cu2 N62 77.97(7) . . ?
O100 Cu2 N62 110.29(6) . . ?
N70 Cu2 N62 153.15(7) . . ?
N72 Cu2 Br2 100.05(5) . . ?
O100 Cu2 Br2 99.53(4) . . ?
N70 Cu2 Br2 105.52(5) . . ?
N62 Cu2 Br2 90.79(5) . . ?
C10 N1 C2 110.19(18) . . ?
C10 N1 C9 107.39(18) . . ?
C2 N1 C9 111.61(17) . . ?
C10 N1 Cr1 113.83(13) . . ?
C2 N1 Cr1 103.34(14) . . ?
C9 N1 Cr1 110.53(13) . . ?
N1 C2 C3 110.01(19) . . ?
C2 C3 N4 110.52(17) . . ?
C11 N4 C5 108.31(19) . . ?
C11 N4 C3 109.79(17) . . ?
C5 N4 C3 112.02(18) . . ?
C11 N4 Cr1 113.82(13) . . ?
C5 N4 Cr1 103.38(13) . . ?
C3 N4 Cr1 109.42(14) . . ?
N4 C5 C6 110.8(2) . . ?
N7 C6 C5 109.72(17) . . ?
C8 N7 C12 108.81(16) . . ?
C8 N7 C6 111.42(18) . . ?
C12 N7 C6 108.74(18) . . ?
C8 N7 Cr1 104.59(12) . . ?
C12 N7 Cr1 113.08(14) . . ?
C6 N7 Cr1 110.17(12) . . ?
N7 C8 C9 110.03(17) . . ?
N1 C9 C8 109.14(17) . . ?
C30 N21 C22 108.16(15) . . ?
C30 N21 C29 108.80(15) . . ?
C22 N21 C29 111.26(15) . . ?
C30 N21 Cr2 114.19(12) . . ?
C22 N21 Cr2 104.48(11) . . ?
C29 N21 Cr2 109.92(11) . . ?
N21 C22 C23 110.27(15) . . ?
N24 C23 C22 109.53(15) . . ?
C31 N24 C25 110.33(15) . . ?
C31 N24 C23 108.48(15) . . ?
C25 N24 C23 110.80(14) . . ?
C31 N24 Cr2 112.33(12) . . ?
C25 N24 Cr2 103.95(11) . . ?
C23 N24 Cr2 110.92(11) . . ?
N24 C25 C26 109.68(15) . . ?
N27 C26 C25 109.68(15) . . ?
C32 N27 C28 107.92(14) . . ?
C32 N27 C26 108.63(14) . . ?
C28 N27 C26 112.25(14) . . ?
C32 N27 Cr2 114.78(11) . . ?
C28 N27 Cr2 103.38(11) . . ?
C26 N27 Cr2 109.86(11) . . ?
N27 C28 C29 110.60(15) . . ?
N21 C29 C28 110.26(15) . . ?
N42 O41 Cr1 112.10(10) . . ?
C43 N42 O41 119.19(16) . . ?
C43 N42 Cu1 117.44(14) . . ?
O41 N42 Cu1 123.14(11) . . ?
N42 C43 C44 111.52(17) . . ?
N42 C43 C53 124.84(19) . . ?
C44 C43 C53 123.55(18) . . ?
N52 C44 C45 120.2(2) . . ?
N52 C44 C43 113.83(17) . . ?
C45 C44 C43 125.8(2) . . ?
C46 C45 C44 117.9(2) . . ?
C45 C46 C47 121.1(2) . . ?
C46 C47 C48 118.1(2) . . ?
N52 C48 C47 120.1(2) . . ?
N52 C48 C49 113.59(17) . . ?
C47 C48 C49 126.3(2) . . ?
N50 C49 C48 114.74(18) . . ?
N50 C49 C54 124.12(19) . . ?
C48 C49 C54 121.14(18) . . ?
C49 N50 O51 115.05(16) . . ?
C49 N50 Cu1 113.09(13) . . ?
O51 N50 Cu1 129.47(12) . . ?
N50 O51 Cr2 124.92(11) . . ?
C48 N52 C44 122.46(18) . . ?
C48 N52 Cu1 119.88(14) . . ?
C44 N52 Cu1 117.62(14) . . ?
N62 O61 Cr1 126.98(12) . . ?
C63 N62 O61 114.48(16) . . ?
C63 N62 Cu2 112.88(14) . . ?
O61 N62 Cu2 129.68(12) . . ?
N62 C63 C64 114.86(18) . . ?
N62 C63 C73 123.6(2) . . ?
C64 C63 C73 121.58(19) . . ?
N72 C64 C65 119.6(2) . . ?
N72 C64 C63 113.64(18) . . ?
C65 C64 C63 126.8(2) . . ?
C66 C65 C64 118.6(2) . . ?
C65 C66 C67 121.0(2) . . ?
C68 C67 C66 117.8(2) . . ?
N72 C68 C67 120.6(2) . . ?
N72 C68 C69 113.37(18) . . ?
C67 C68 C69 126.0(2) . . ?
N70 C69 C68 111.82(18) . . ?
N70 C69 C74 125.35(19) . . ?
C68 C69 C74 122.78(18) . . ?
C69 N70 O71 119.94(17) . . ?
C69 N70 Cu2 117.46(14) . . ?
O71 N70 Cu2 122.35(12) . . ?
N70 O71 Cr2 111.94(11) . . ?
C64 N72 C68 122.44(18) . . ?
C64 N72 Cu2 119.46(15) . . ?
C68 N72 Cu2 118.09(14) . . ?
Cu2 O100 Cr2 115.17(7) . . ?
Cu1 O200 Cr1 113.90(6) . . ?
O83 Cl80 O84 108.95(12) . . ?
O83 Cl80 O81 110.32(16) . . ?
O84 Cl80 O81 109.31(12) . . ?
O83 Cl80 O82 109.04(12) . . ?
O84 Cl80 O82 109.92(13) . . ?
O81 Cl80 O82 109.30(13) . . ?
O94 Cl90 O92 111.1(5) . . ?
O94 Cl90 O93 115.8(3) . . ?
O92 Cl90 O93 111.0(4) . . ?
O94 Cl90 O91 106.1(2) . . ?
O92 Cl90 O91 106.8(4) . . ?
O93 Cl90 O91 105.4(3) . . ?
O96 Cl95 O97 109.6(5) . . ?
O96 Cl95 O98 110.0(3) . . ?
O97 Cl95 O98 109.6(7) . . ?
O96 Cl95 O99 111.5(3) . . ?
O97 Cl95 O99 108.9(6) . . ?
O98 Cl95 O99 107.2(4) . . ?
N300 C301 C302 179.5(3) . . ?
N400 C401 C402 179.8(3) . . ?
N500 C501 C502 176.2(7) . . ?
N505 C506 C507 174.9(9) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        31.06
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.082