Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        A.Bakac
_publ_contact_author_address     
;
Ames Laboratory
Iowa State University
29 Spedding Hall
Ames
IA
IA 50011
UNITED STATES OF AMERICA
;

_publ_contact_author_email       BAKAC@AMESLAB.GOV

_publ_section_title              
;
Ligand Effect on the Kinetics of
Hydroperoxochromium(III) - Oxochromium(V) Transformation and the
Lifetime of Chromium(V)
;
loop_
_publ_author_name
'A. Bakac'
'Arkady Ellern'
'Kelemu Lemma'

data_bak09
_database_code_depnum_ccdc_archive 'CCDC 279794'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 Cr N4 O2, 3(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C16 H44 Cl3 Cr N4 O18'
_chemical_formula_weight         738.90

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   8.7575(15)
_cell_length_b                   20.964(4)
_cell_length_c                   17.009(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.195(3)
_cell_angle_gamma                90.00
_cell_volume                     3082.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    970
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.15

_exptl_crystal_description       prism
_exptl_crystal_colour            rose
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1548
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(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_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25436
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         26.43
_reflns_number_total             6284
_reflns_number_gt                4676
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1413P)^2^+14.0867P] 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         6284
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0947
_refine_ls_wR_factor_ref         0.2798
_refine_ls_wR_factor_gt          0.2620
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Cr1 Cr 0.52419(9) 0.37632(3) 0.76083(4) 0.0198(3) Uani 1 1 d . . .
C1 C 0.6233(8) 0.4453(3) 0.9047(4) 0.0425(15) Uani 1 1 d . . .
H1A H 0.6785 0.4444 0.9589 0.051 Uiso 1 1 calc R . .
H1B H 0.5395 0.4758 0.9021 0.051 Uiso 1 1 calc R . .
C2 C 0.7311(9) 0.4647(4) 0.8487(4) 0.0516(18) Uani 1 1 d . . .
H2A H 0.7622 0.5087 0.8590 0.062 Uiso 1 1 calc R . .
H2B H 0.8233 0.4384 0.8582 0.062 Uiso 1 1 calc R . .
C3 C 0.7505(7) 0.4767(2) 0.7026(4) 0.0321(12) Uani 1 1 d . . .
C4 C 0.9035(6) 0.4402(3) 0.7126(4) 0.0394(14) Uani 1 1 d . . .
H4A H 0.9623 0.4495 0.7640 0.059 Uiso 1 1 calc R . .
H4B H 0.9612 0.4529 0.6718 0.059 Uiso 1 1 calc R . .
H4C H 0.8830 0.3952 0.7085 0.059 Uiso 1 1 calc R . .
C5 C 0.7833(10) 0.5480(3) 0.7072(5) 0.059(2) Uani 1 1 d . . .
H5A H 0.6875 0.5710 0.7028 0.088 Uiso 1 1 calc R . .
H5B H 0.8369 0.5602 0.6645 0.088 Uiso 1 1 calc R . .
H5C H 0.8463 0.5578 0.7573 0.088 Uiso 1 1 calc R . .
C6 C 0.6498(7) 0.4640(3) 0.6206(4) 0.0385(14) Uani 1 1 d . . .
H6A H 0.5543 0.4878 0.6191 0.046 Uiso 1 1 calc R . .
H6B H 0.7033 0.4822 0.5802 0.046 Uiso 1 1 calc R . .
C7 C 0.6063(7) 0.3952(3) 0.5958(3) 0.0360(13) Uani 1 1 d . . .
H7 H 0.6984 0.3687 0.6110 0.043 Uiso 1 1 calc R . .
C8 C 0.5593(9) 0.3899(4) 0.5061(4) 0.0542(19) Uani 1 1 d . . .
H8A H 0.5303 0.3467 0.4923 0.081 Uiso 1 1 calc R . .
H8B H 0.6448 0.4020 0.4804 0.081 Uiso 1 1 calc R . .
H8C H 0.4732 0.4176 0.4890 0.081 Uiso 1 1 calc R . .
C9 C 0.4237(7) 0.3081(3) 0.6173(3) 0.0365(13) Uani 1 1 d . . .
H9A H 0.5073 0.2774 0.6203 0.044 Uiso 1 1 calc R . .
H9B H 0.3687 0.3086 0.5631 0.044 Uiso 1 1 calc R . .
C10 C 0.3152(8) 0.2888(3) 0.6732(4) 0.0467(16) Uani 1 1 d . . .
H10A H 0.2234 0.3154 0.6641 0.056 Uiso 1 1 calc R . .
H10B H 0.2834 0.2448 0.6630 0.056 Uiso 1 1 calc R . .
C11 C 0.2976(6) 0.2772(3) 0.8195(3) 0.0309(12) Uani 1 1 d . . .
C12 C 0.4014(7) 0.2884(3) 0.9007(3) 0.0362(13) Uani 1 1 d . . .
H12A H 0.3491 0.2698 0.9413 0.043 Uiso 1 1 calc R . .
H12B H 0.4958 0.2642 0.9006 0.043 Uiso 1 1 calc R . .
C13 C 0.4483(8) 0.3558(3) 0.9274(3) 0.0420(15) Uani 1 1 d . . .
H13 H 0.3553 0.3822 0.9152 0.050 Uiso 1 1 calc R . .
C14 C 0.4997(9) 0.3594(4) 1.0167(4) 0.0549(19) Uani 1 1 d . . .
H14A H 0.5812 0.3292 1.0324 0.082 Uiso 1 1 calc R . .
H14B H 0.4138 0.3497 1.0434 0.082 Uiso 1 1 calc R . .
H14C H 0.5366 0.4016 1.0310 0.082 Uiso 1 1 calc R . .
C15 C 0.2622(9) 0.2056(3) 0.8129(5) 0.0538(19) Uani 1 1 d . . .
H15A H 0.2029 0.1966 0.7616 0.081 Uiso 1 1 calc R . .
H15B H 0.2042 0.1934 0.8538 0.081 Uiso 1 1 calc R . .
H15C H 0.3574 0.1821 0.8192 0.081 Uiso 1 1 calc R . .
C16 C 0.1469(7) 0.3140(3) 0.8120(4) 0.0372(13) Uani 1 1 d . . .
H16A H 0.1687 0.3589 0.8160 0.056 Uiso 1 1 calc R . .
H16B H 0.0916 0.3015 0.8539 0.056 Uiso 1 1 calc R . .
H16C H 0.0852 0.3051 0.7613 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.0276(2) 0.37604(8) 0.03045(11) 0.0492(5) Uani 1 1 d . . .
Cl2 Cl 0.3627(2) 0.62419(6) 0.76364(9) 0.0401(4) Uani 1 1 d . . .
Cl3 Cl 0.0278(2) 0.37483(11) 0.49818(12) 0.0652(6) Uani 1 1 d . . .
N1 N 0.6586(5) 0.4582(2) 0.7665(3) 0.0298(10) Uani 1 1 d . . .
N3 N 0.3895(5) 0.2953(2) 0.7549(3) 0.0275(10) Uani 1 1 d . . .
N5 N 0.5609(6) 0.3818(2) 0.8822(3) 0.0344(11) Uani 1 1 d . . .
N6 N 0.4869(6) 0.3716(2) 0.6388(3) 0.0308(10) Uani 1 1 d . . .
O1 O 0.7102(4) 0.31939(17) 0.7673(2) 0.0300(8) Uani 1 1 d . . .
O2 O 0.3383(4) 0.43335(17) 0.7547(2) 0.0291(8) Uani 1 1 d . . .
O3 O 0.4579(8) 0.5729(3) 0.7968(4) 0.0732(17) Uani 1 1 d . . .
O4 O 0.3515(10) 0.6217(3) 0.6797(3) 0.089(2) Uani 1 1 d . . .
O5 O 0.2493(5) 0.4961(2) 0.6238(2) 0.0421(10) Uani 1 1 d . . .
O6 O 0.7869(6) 0.2502(3) 0.8932(3) 0.0620(15) Uani 1 1 d . . .
O7 O 0.2295(6) 0.4896(2) 0.8745(3) 0.0558(13) Uani 1 1 d . . .
O8 O 0.8291(6) 0.2586(2) 0.6521(3) 0.0563(13) Uani 1 1 d . . .
O9 O 0.2181(7) 0.6196(3) 0.7913(5) 0.084(2) Uani 1 1 d . . .
O10 O 0.4312(8) 0.6822(2) 0.7905(3) 0.0707(17) Uani 1 1 d . . .
O11 O -0.0546(10) 0.3757(4) 0.4194(5) 0.112(3) Uani 1 1 d . . .
O12 O 0.1800(8) 0.3881(5) 0.5028(6) 0.119(3) Uani 1 1 d . . .
O13 O -0.0318(17) 0.3419(6) 0.5485(8) 0.197(6) Uani 1 1 d . . .
O14 O -0.0250(14) 0.4420(6) 0.5177(7) 0.164(4) Uani 1 1 d . . .
O15 O 0.1135(16) 0.4083(6) -0.0140(8) 0.188(6) Uani 1 1 d . . .
O16 O -0.1052(12) 0.3523(7) -0.0057(10) 0.211(7) Uani 1 1 d . . .
O17 O 0.1034(18) 0.3288(9) 0.0587(15) 0.333(15) Uani 1 1 d . . .
O18 O -0.0303(19) 0.4157(9) 0.0775(9) 0.250(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0272(5) 0.0139(4) 0.0197(4) 0.0015(3) 0.0080(3) -0.0001(3)
C1 0.045(4) 0.052(4) 0.030(3) -0.011(3) 0.004(3) -0.008(3)
C2 0.058(4) 0.053(4) 0.046(4) -0.020(3) 0.016(3) -0.024(3)
C3 0.036(3) 0.020(3) 0.043(3) 0.002(2) 0.016(2) -0.004(2)
C4 0.024(3) 0.041(3) 0.055(4) 0.003(3) 0.013(3) 0.000(2)
C5 0.070(5) 0.023(3) 0.090(6) 0.006(3) 0.035(4) -0.011(3)
C6 0.038(3) 0.040(3) 0.041(3) 0.020(3) 0.017(3) 0.009(3)
C7 0.043(3) 0.043(3) 0.024(3) 0.009(2) 0.010(2) 0.000(3)
C8 0.059(4) 0.081(5) 0.026(3) 0.011(3) 0.017(3) 0.000(4)
C9 0.045(3) 0.039(3) 0.025(3) -0.004(2) 0.003(2) 0.000(3)
C10 0.057(4) 0.043(4) 0.043(4) -0.010(3) 0.015(3) -0.015(3)
C11 0.032(3) 0.022(3) 0.042(3) 0.005(2) 0.016(2) -0.003(2)
C12 0.035(3) 0.039(3) 0.038(3) 0.019(3) 0.015(2) 0.007(2)
C13 0.047(4) 0.055(4) 0.023(3) 0.008(3) 0.004(3) -0.005(3)
C14 0.057(4) 0.086(5) 0.023(3) 0.004(3) 0.011(3) -0.006(4)
C15 0.059(4) 0.027(3) 0.081(5) 0.010(3) 0.029(4) -0.005(3)
C16 0.029(3) 0.038(3) 0.047(3) 0.004(3) 0.013(3) -0.001(2)
Cl1 0.0479(10) 0.0511(10) 0.0518(10) -0.0092(8) 0.0182(8) -0.0022(7)
Cl2 0.0550(10) 0.0282(7) 0.0391(8) -0.0014(6) 0.0134(6) -0.0029(6)
Cl3 0.0374(9) 0.1039(17) 0.0560(11) -0.0269(11) 0.0127(8) -0.0203(10)
N1 0.033(2) 0.024(2) 0.034(2) -0.0025(18) 0.0102(19) -0.0065(18)
N3 0.033(2) 0.023(2) 0.028(2) 0.0035(18) 0.0070(18) -0.0057(18)
N5 0.047(3) 0.034(3) 0.026(2) -0.0020(19) 0.017(2) -0.006(2)
N6 0.040(3) 0.032(3) 0.023(2) -0.0041(18) 0.0128(19) -0.004(2)
O1 0.034(2) 0.0244(19) 0.033(2) 0.0023(15) 0.0089(16) 0.0032(15)
O2 0.033(2) 0.0233(18) 0.0323(19) 0.0032(15) 0.0098(16) 0.0029(15)
O3 0.095(4) 0.044(3) 0.088(4) 0.006(3) 0.038(4) 0.025(3)
O4 0.153(7) 0.075(4) 0.037(3) -0.007(3) 0.012(3) -0.021(4)
O5 0.046(3) 0.041(2) 0.038(2) 0.0068(19) 0.0043(19) 0.004(2)
O6 0.058(3) 0.076(4) 0.052(3) 0.029(3) 0.010(2) 0.026(3)
O7 0.073(4) 0.049(3) 0.050(3) -0.006(2) 0.022(3) 0.005(2)
O8 0.065(3) 0.048(3) 0.062(3) -0.012(2) 0.027(3) 0.000(2)
O9 0.056(4) 0.094(5) 0.110(5) 0.015(4) 0.036(4) -0.001(3)
O10 0.113(5) 0.035(3) 0.071(4) -0.006(2) 0.037(3) -0.015(3)
O11 0.105(6) 0.150(8) 0.073(5) 0.006(4) -0.015(4) -0.029(5)
O12 0.050(4) 0.148(7) 0.151(8) 0.034(6) -0.007(4) -0.015(4)
O13 0.256(15) 0.160(10) 0.215(13) 0.092(10) 0.154(12) 0.032(10)
O14 0.148(9) 0.214(12) 0.130(8) -0.030(8) 0.020(7) 0.043(9)
O15 0.214(12) 0.167(10) 0.218(13) 0.103(10) 0.139(11) 0.034(9)
O16 0.082(7) 0.214(13) 0.312(19) -0.045(13) -0.044(9) -0.033(8)
O17 0.176(13) 0.273(19) 0.57(4) 0.30(2) 0.124(18) 0.113(13)
O18 0.235(15) 0.332(19) 0.214(14) -0.152(14) 0.132(12) 0.024(15)

_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 O1 2.008(4) . ?
Cr1 O2 2.009(4) . ?
Cr1 N5 2.042(5) . ?
Cr1 N6 2.052(4) . ?
Cr1 N3 2.061(4) . ?
Cr1 N1 2.075(4) . ?
C1 N5 1.465(8) . ?
C1 C2 1.501(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.446(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.503(7) . ?
C3 C5 1.522(8) . ?
C3 C4 1.528(8) . ?
C3 C6 1.549(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.535(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N6 1.454(7) . ?
C7 C8 1.518(8) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N6 1.466(7) . ?
C9 C10 1.502(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.444(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.511(7) . ?
C11 C16 1.516(8) . ?
C11 C15 1.532(8) . ?
C11 C12 1.546(8) . ?
C12 C13 1.520(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N5 1.450(8) . ?
C13 C14 1.516(8) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cl1 O17 1.245(11) . ?
Cl1 O18 1.311(10) . ?
Cl1 O16 1.323(10) . ?
Cl1 O15 1.334(9) . ?
Cl2 O10 1.400(5) . ?
Cl2 O4 1.417(6) . ?
Cl2 O3 1.420(6) . ?
Cl2 O9 1.423(6) . ?
Cl3 O13 1.274(9) . ?
Cl3 O12 1.352(7) . ?
Cl3 O11 1.416(7) . ?
Cl3 O14 1.535(12) . ?

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
O1 Cr1 O2 179.83(17) . . ?
O1 Cr1 N5 89.03(18) . . ?
O2 Cr1 N5 90.81(18) . . ?
O1 Cr1 N6 91.32(17) . . ?
O2 Cr1 N6 88.83(17) . . ?
N5 Cr1 N6 179.50(19) . . ?
O1 Cr1 N3 88.03(17) . . ?
O2 Cr1 N3 92.04(17) . . ?
N5 Cr1 N3 95.30(18) . . ?
N6 Cr1 N3 85.06(18) . . ?
O1 Cr1 N1 92.28(17) . . ?
O2 Cr1 N1 87.65(17) . . ?
N5 Cr1 N1 84.81(19) . . ?
N6 Cr1 N1 94.83(18) . . ?
N3 Cr1 N1 179.67(19) . . ?
N5 C1 C2 109.1(5) . . ?
N5 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N5 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 111.4(5) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C5 109.5(5) . . ?
N1 C3 C4 110.6(5) . . ?
C5 C3 C4 109.4(5) . . ?
N1 C3 C6 108.2(4) . . ?
C5 C3 C6 106.9(5) . . ?
C4 C3 C6 112.2(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C3 119.3(5) . . ?
C7 C6 H6A 107.5 . . ?
C3 C6 H6A 107.5 . . ?
C7 C6 H6B 107.5 . . ?
C3 C6 H6B 107.5 . . ?
H6A C6 H6B 107.0 . . ?
N6 C7 C8 112.3(5) . . ?
N6 C7 C6 110.3(5) . . ?
C8 C7 C6 111.2(5) . . ?
N6 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C6 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 C10 109.9(5) . . ?
N6 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N6 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N3 C10 C9 110.5(5) . . ?
N3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C16 111.6(4) . . ?
N3 C11 C15 108.5(5) . . ?
C16 C11 C15 109.3(5) . . ?
N3 C11 C12 107.8(4) . . ?
C16 C11 C12 112.2(5) . . ?
C15 C11 C12 107.3(5) . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12A 107.3 . . ?
C11 C12 H12A 107.3 . . ?
C13 C12 H12B 107.3 . . ?
C11 C12 H12B 107.3 . . ?
H12A C12 H12B 106.9 . . ?
N5 C13 C14 113.2(5) . . ?
N5 C13 C12 111.5(5) . . ?
C14 C13 C12 111.6(5) . . ?
N5 C13 H13 106.7 . . ?
C14 C13 H13 106.7 . . ?
C12 C13 H13 106.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O17 Cl1 O18 120.1(15) . . ?
O17 Cl1 O16 104.8(12) . . ?
O18 Cl1 O16 97.2(10) . . ?
O17 Cl1 O15 108.0(9) . . ?
O18 Cl1 O15 109.5(11) . . ?
O16 Cl1 O15 117.4(10) . . ?
O10 Cl2 O4 108.5(4) . . ?
O10 Cl2 O3 109.5(4) . . ?
O4 Cl2 O3 108.4(4) . . ?
O10 Cl2 O9 107.9(4) . . ?
O4 Cl2 O9 114.1(5) . . ?
O3 Cl2 O9 108.4(4) . . ?
O13 Cl3 O12 125.4(9) . . ?
O13 Cl3 O11 116.2(9) . . ?
O12 Cl3 O11 113.6(6) . . ?
O13 Cl3 O14 100.5(7) . . ?
O12 Cl3 O14 97.3(7) . . ?
O11 Cl3 O14 93.8(6) . . ?
C2 N1 C3 118.1(5) . . ?
C2 N1 Cr1 106.3(4) . . ?
C3 N1 Cr1 123.0(3) . . ?
C10 N3 C11 117.7(5) . . ?
C10 N3 Cr1 106.9(4) . . ?
C11 N3 Cr1 122.6(3) . . ?
C13 N5 C1 117.4(5) . . ?
C13 N5 Cr1 120.3(4) . . ?
C1 N5 Cr1 107.9(3) . . ?
C7 N6 C9 117.2(4) . . ?
C7 N6 Cr1 118.8(4) . . ?
C9 N6 Cr1 106.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.936
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.147

#_vrf_PLAT306_bak09
#;
#PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O5
#RESPONSE: H-atoms of water ligands and solvent molecules were not
#included to refinement, but were included in metric cell calculations
#;