
data_lwk62s(L-isomer)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 L-aqua(1,10-phenanthroline)(5-methyloxazolidine)copper(II) nitrate hydrate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19.25 Cu N4 O7.63'
_chemical_formula_weight         465.15

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.6300(4)
_cell_length_b                   10.8699(7)
_cell_length_c                   11.7670(7)
_cell_angle_alpha                81.2860(10)
_cell_angle_beta                 84.1770(10)
_cell_angle_gamma                75.6260(10)
_cell_volume                     932.38(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    6989
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.56

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             479
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_T_max  0.7916
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11702
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         26.36
_reflns_number_total             5984
_reflns_number_gt                5712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0351P)²+0.2847P] where P=(Fo²+2Fc²)/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   0.028(9)
_refine_ls_number_reflns         5984
_refine_ls_number_parameters     549
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_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
Cu1 Cu 0.08002(4) 0.83038(3) 0.43442(2) 0.01804(10) Uani 1 1 d . . .
Cu2 Cu 0.57218(4) 0.97893(3) 0.07636(2) 0.01741(10) Uani 1 1 d . . .
N1 N 0.0470(4) 0.6676(3) 0.3893(3) 0.0161(7) Uani 1 1 d . . .
N2 N 0.0624(4) 0.7870(3) 0.6070(3) 0.0188(7) Uani 1 1 d . . .
N3 N 0.1055(5) 0.9971(3) 0.4728(3) 0.0208(7) Uani 1 1 d . . .
N4 N 0.6139(5) 1.1395(3) 0.1221(3) 0.0229(8) Uani 1 1 d . . .
N5 N 0.6087(5) 1.0200(3) -0.0966(3) 0.0229(8) Uani 1 1 d . . .
N6 N 0.5542(4) 0.8100(3) 0.0354(3) 0.0171(7) Uani 1 1 d . . .
O1 O 0.0563(4) 0.8963(2) 0.2734(2) 0.0205(6) Uani 1 1 d . . .
O2 O 0.0941(4) 0.8322(2) 0.1015(2) 0.0349(7) Uani 1 1 d . . .
O3 O -0.1308(3) 0.5562(2) 0.32297(19) 0.0272(5) Uani 1 1 d . . .
O4 O 0.3834(3) 0.7524(2) 0.3932(2) 0.0280(6) Uani 1 1 d . . .
H4O H 0.4239 0.6944 0.4463 0.042 Uiso 1 1 d R . .
H5O H 0.4424 0.8074 0.3669 0.042 Uiso 1 1 d R . .
O5 O 0.5879(4) 0.9145(2) 0.2401(2) 0.0202(6) Uani 1 1 d . . .
O6 O 0.6545(4) 0.9586(2) 0.4067(2) 0.0295(6) Uani 1 1 d . . .
O7 O 0.4861(4) 1.3185(2) 0.21027(19) 0.0320(5) Uani 1 1 d . . .
O8 O 0.2704(3) 1.0379(2) 0.0761(2) 0.0310(6) Uani 1 1 d . . .
H8O H 0.2273 0.9722 0.0839 0.047 Uiso 1 1 d R . .
H9O H 0.1963 1.1098 0.0796 0.047 Uiso 1 1 d R . .
C1 C 0.0776(5) 0.8113(3) 0.2067(3) 0.0196(8) Uani 1 1 d . . .
C2 C 0.0885(5) 0.6736(3) 0.2628(2) 0.0180(6) Uani 1 1 d . . .
H2 H 0.2126 0.6196 0.2464 0.022 Uiso 1 1 calc R . .
C3 C -0.0547(5) 0.6156(3) 0.2203(3) 0.0226(6) Uani 1 1 d . . .
H3 H -0.1507 0.6859 0.1829 0.027 Uiso 1 1 calc R . .
C4 C 0.0199(6) 0.5179(4) 0.1393(3) 0.0353(10) Uani 1 1 d . . .
H4A H 0.1088 0.4466 0.1777 0.053 Uiso 1 1 calc R . .
H4B H 0.0788 0.5576 0.0705 0.053 Uiso 1 1 calc R . .
H4C H -0.0791 0.4859 0.1169 0.053 Uiso 1 1 calc R . .
C5 C -0.1310(4) 0.6352(3) 0.4081(3) 0.0251(7) Uani 1 1 d . . .
H5A H -0.1456 0.5889 0.4863 0.030 Uiso 1 1 calc R . .
H5B H -0.2304 0.7135 0.3987 0.030 Uiso 1 1 calc R . .
C6 C 0.0399(5) 0.6794(4) 0.6733(4) 0.0234(8) Uani 1 1 d . . .
H6 H 0.0280 0.6096 0.6373 0.028 Uiso 1 1 calc R . .
C7 C 0.0333(5) 0.6666(4) 0.7929(3) 0.0245(8) Uani 1 1 d . . .
H7 H 0.0176 0.5888 0.8369 0.029 Uiso 1 1 calc R . .
C8 C 0.0495(5) 0.7654(4) 0.8482(3) 0.0246(8) Uani 1 1 d . . .
H8 H 0.0430 0.7575 0.9299 0.030 Uiso 1 1 calc R . .
C9 C 0.0760(5) 0.8800(4) 0.7802(3) 0.0224(9) Uani 1 1 d . . .
C10 C 0.0997(6) 0.9883(4) 0.8275(4) 0.0266(9) Uani 1 1 d . . .
H10 H 0.0965 0.9858 0.9087 0.032 Uiso 1 1 calc R . .
C11 C 0.1264(6) 1.0941(4) 0.7581(4) 0.0297(10) Uani 1 1 d . . .
H11 H 0.1433 1.1642 0.7916 0.036 Uiso 1 1 calc R . .
C12 C 0.1299(5) 1.1027(4) 0.6359(4) 0.0253(9) Uani 1 1 d . . .
C13 C 0.1511(5) 1.2112(4) 0.5589(4) 0.0242(9) Uani 1 1 d . . .
H13 H 0.1652 1.2852 0.5873 0.029 Uiso 1 1 calc R . .
C14 C 0.1513(5) 1.2096(4) 0.4434(4) 0.0271(9) Uani 1 1 d . . .
H14 H 0.1658 1.2826 0.3911 0.033 Uiso 1 1 calc R . .
C15 C 0.1302(6) 1.1000(4) 0.4014(4) 0.0249(9) Uani 1 1 d . . .
H15 H 0.1336 1.0993 0.3206 0.030 Uiso 1 1 calc R . .
C16 C 0.1040(5) 0.9991(4) 0.5885(4) 0.0208(8) Uani 1 1 d . . .
C17 C 0.0804(5) 0.8851(4) 0.6597(3) 0.0181(8) Uani 1 1 d . . .
C18 C 0.6375(5) 0.9857(3) 0.3028(3) 0.0191(7) Uani 1 1 d . . .
C19 C 0.6786(5) 1.1105(3) 0.2414(2) 0.0193(6) Uani 1 1 d . . .
H19 H 0.8123 1.1029 0.2370 0.023 Uiso 1 1 calc R . .
C20 C 0.5797(5) 1.2294(3) 0.3007(3) 0.0216(6) Uani 1 1 d . . .
H20 H 0.4891 1.2048 0.3619 0.026 Uiso 1 1 calc R . .
C21 C 0.7002(6) 1.2946(4) 0.3515(4) 0.0393(10) Uani 1 1 d . . .
H21A H 0.7990 1.3084 0.2948 0.059 Uiso 1 1 calc R . .
H21B H 0.7511 1.2405 0.4205 0.059 Uiso 1 1 calc R . .
H21C H 0.6291 1.3772 0.3724 0.059 Uiso 1 1 calc R . .
C22 C 0.4498(5) 1.2440(3) 0.1322(3) 0.0327(8) Uani 1 1 d . . .
H22A H 0.4249 1.2961 0.0564 0.039 Uiso 1 1 calc R . .
H22B H 0.3433 1.2090 0.1611 0.039 Uiso 1 1 calc R . .
C23 C 0.6411(6) 1.1243(4) -0.1604(3) 0.0301(10) Uani 1 1 d . . .
H23 H 0.6560 1.1919 -0.1225 0.036 Uiso 1 1 calc R . .
C24 C 0.6543(6) 1.1396(4) -0.2814(4) 0.0336(10) Uani 1 1 d . . .
H24 H 0.6813 1.2148 -0.3242 0.040 Uiso 1 1 calc R . .
C25 C 0.6278(6) 1.0445(4) -0.3362(3) 0.0296(9) Uani 1 1 d . . .
H25 H 0.6328 1.0542 -0.4180 0.036 Uiso 1 1 calc R . .
C26 C 0.5930(5) 0.9322(4) -0.2721(3) 0.0214(9) Uani 1 1 d . . .
C27 C 0.5630(5) 0.8276(4) -0.3214(3) 0.0268(9) Uani 1 1 d . . .
H27 H 0.5637 0.8332 -0.4028 0.032 Uiso 1 1 calc R . .
C28 C 0.5334(5) 0.7204(4) -0.2548(4) 0.0277(10) Uani 1 1 d . . .
H28 H 0.5144 0.6522 -0.2901 0.033 Uiso 1 1 calc R . .
C29 C 0.5304(5) 0.7091(3) -0.1307(4) 0.0193(8) Uani 1 1 d . . .
C30 C 0.5031(5) 0.6008(4) -0.0566(4) 0.0284(10) Uani 1 1 d . . .
H30 H 0.4837 0.5293 -0.0868 0.034 Uiso 1 1 calc R . .
C31 C 0.5046(5) 0.5992(3) 0.0611(4) 0.0249(9) Uani 1 1 d . . .
H31 H 0.4888 0.5261 0.1127 0.030 Uiso 1 1 calc R . .
C32 C 0.5298(5) 0.7063(3) 0.1030(3) 0.0197(8) Uani 1 1 d . . .
H32 H 0.5293 0.7047 0.1840 0.024 Uiso 1 1 calc R . .
C33 C 0.5548(5) 0.8117(3) -0.0796(3) 0.0171(8) Uani 1 1 d . . .
C34 C 0.5870(5) 0.9243(4) -0.1524(3) 0.0193(8) Uani 1 1 d . . .
H1N H 0.119(6) 0.607(4) 0.415(3) 0.029 Uiso 1 1 d . . .
H4N H 0.714(6) 1.162(4) 0.084(3) 0.029 Uiso 1 1 d . . .
O1S O 0.8548(3) 0.4359(2) 0.6731(2) 0.0371(6) Uani 1 1 d . . .
H1S H 0.8561 0.3992 0.7421 0.056 Uiso 1 1 d R . .
H2S H 0.7483 0.4483 0.6509 0.056 Uiso 1 1 d R . .
O2S O 0.3602(16) 0.3652(10) 0.8700(10) 0.049(3) Uani 0.25 1 d P . .
H3S H 0.2887 0.4336 0.8888 0.074 Uiso 0.25 1 d PR . .
H4S H 0.4388 0.3855 0.8190 0.074 Uiso 0.25 1 d PR . .
N7 N 0.4165(4) 0.4722(3) 0.5741(3) 0.0386(8) Uani 1 1 d . . .
O9 O 0.3100(4) 0.4645(2) 0.5049(3) 0.0524(8) Uani 1 1 d . . .
O10 O 0.5282(3) 0.5407(2) 0.5452(2) 0.0344(6) Uani 1 1 d . . .
O11 O 0.4154(6) 0.4208(4) 0.6764(4) 0.1015(17) Uani 1 1 d . . .
N8 N 0.9408(5) 0.3074(2) 0.9652(2) 0.0351(7) Uani 1 1 d . . .
O12 O 0.7932(5) 0.3519(3) 0.9276(3) 0.0742(12) Uani 1 1 d . . .
O13 O 1.0853(6) 0.3413(3) 0.9256(3) 0.0649(10) Uani 1 1 d . . .
O14 O 0.9570(4) 0.2218(2) 1.0471(3) 0.0444(7) Uani 1 1 d . . .


_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 O1 1.932(3) . ?
Cu1 N3 1.991(3) . ?
Cu1 N1 2.003(3) . ?
Cu1 N2 2.013(3) . ?
Cu1 O4 2.288(3) . ?
Cu2 O5 1.953(3) . ?
Cu2 N6 2.007(3) . ?
Cu2 N4 2.008(3) . ?
Cu2 N5 2.022(4) . ?
Cu2 O8 2.232(3) . ?
N1 C5 1.473(4) . ?
N1 C2 1.484(4) . ?
N2 C6 1.343(5) . ?
N2 C17 1.353(5) . ?
N3 C15 1.335(5) . ?
N3 C16 1.363(5) . ?
N4 C22 1.476(5) . ?
N4 C19 1.498(4) . ?
N5 C23 1.325(5) . ?
N5 C34 1.362(5) . ?
N6 C32 1.318(5) . ?
N6 C33 1.350(5) . ?
O1 C1 1.271(4) . ?
O2 C1 1.223(4) . ?
O3 C5 1.415(4) . ?
O3 C3 1.421(4) . ?
O5 C18 1.289(4) . ?
O6 C18 1.226(4) . ?
O7 C22 1.401(4) . ?
O7 C20 1.442(4) . ?
C1 C2 1.527(4) . ?
C2 C3 1.546(4) . ?
C3 C4 1.502(5) . ?
C6 C7 1.390(6) . ?
C7 C8 1.373(5) . ?
C8 C9 1.423(6) . ?
C9 C17 1.407(5) . ?
C9 C10 1.432(5) . ?
C10 C11 1.352(6) . ?
C11 C12 1.425(6) . ?
C12 C16 1.394(5) . ?
C12 C13 1.407(6) . ?
C13 C14 1.361(6) . ?
C14 C15 1.406(5) . ?
C16 C17 1.427(5) . ?
C18 C19 1.526(4) . ?
C19 C20 1.552(4) . ?
C20 C21 1.506(5) . ?
C23 C24 1.404(6) . ?
C24 C25 1.364(6) . ?
C25 C26 1.404(6) . ?
C26 C34 1.395(6) . ?
C26 C27 1.427(6) . ?
C27 C28 1.356(6) . ?
C28 C29 1.446(6) . ?
C29 C30 1.402(6) . ?
C29 C33 1.403(5) . ?
C30 C31 1.384(6) . ?
C31 C32 1.392(5) . ?
C33 C34 1.442(5) . ?
N7 O9 1.232(4) . ?
N7 O11 1.248(5) . ?
N7 O10 1.255(4) . ?
N8 O12 1.210(4) . ?
N8 O14 1.227(4) . ?
N8 O13 1.270(5) . ?

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 Cu1 N3 92.34(12) . . ?
O1 Cu1 N1 85.13(12) . . ?
N3 Cu1 N1 177.13(15) . . ?
O1 Cu1 N2 169.34(13) . . ?
N3 Cu1 N2 82.64(14) . . ?
N1 Cu1 N2 99.63(13) . . ?
O1 Cu1 O4 88.72(10) . . ?
N3 Cu1 O4 95.04(12) . . ?
N1 Cu1 O4 86.27(11) . . ?
N2 Cu1 O4 101.05(11) . . ?
O5 Cu2 N6 93.04(12) . . ?
O5 Cu2 N4 84.56(13) . . ?
N6 Cu2 N4 174.53(15) . . ?
O5 Cu2 N5 167.76(13) . . ?
N6 Cu2 N5 82.52(14) . . ?
N4 Cu2 N5 98.84(13) . . ?
O5 Cu2 O8 97.58(11) . . ?
N6 Cu2 O8 87.00(11) . . ?
N4 Cu2 O8 98.18(12) . . ?
N5 Cu2 O8 93.58(12) . . ?
C5 N1 C2 104.3(3) . . ?
C5 N1 Cu1 120.6(2) . . ?
C2 N1 Cu1 106.9(2) . . ?
C6 N2 C17 118.1(3) . . ?
C6 N2 Cu1 130.5(3) . . ?
C17 N2 Cu1 111.3(3) . . ?
C15 N3 C16 118.5(4) . . ?
C15 N3 Cu1 128.7(3) . . ?
C16 N3 Cu1 112.8(3) . . ?
C22 N4 C19 103.3(3) . . ?
C22 N4 Cu2 115.1(3) . . ?
C19 N4 Cu2 108.8(2) . . ?
C23 N5 C34 117.6(4) . . ?
C23 N5 Cu2 130.4(3) . . ?
C34 N5 Cu2 111.9(3) . . ?
C32 N6 C33 118.2(3) . . ?
C32 N6 Cu2 129.8(3) . . ?
C33 N6 Cu2 111.8(3) . . ?
C1 O1 Cu1 114.8(2) . . ?
C5 O3 C3 105.4(2) . . ?
C18 O5 Cu2 116.2(2) . . ?
C22 O7 C20 106.2(2) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 117.2(3) . . ?
N1 C2 C1 111.2(3) . . ?
N1 C2 C3 104.5(3) . . ?
C1 C2 C3 112.1(2) . . ?
O3 C3 C4 109.4(3) . . ?
O3 C3 C2 104.0(2) . . ?
C4 C3 C2 114.7(3) . . ?
O3 C5 N1 104.7(3) . . ?
N2 C6 C7 122.2(4) . . ?
C8 C7 C6 120.6(4) . . ?
C7 C8 C9 118.5(3) . . ?
C17 C9 C8 117.3(3) . . ?
C17 C9 C10 119.0(4) . . ?
C8 C9 C10 123.7(3) . . ?
C11 C10 C9 120.9(4) . . ?
C10 C11 C12 121.4(4) . . ?
C16 C12 C13 117.1(4) . . ?
C16 C12 C11 118.4(4) . . ?
C13 C12 C11 124.4(4) . . ?
C14 C13 C12 119.6(4) . . ?
C13 C14 C15 120.1(4) . . ?
N3 C15 C14 121.4(4) . . ?
N3 C16 C12 123.2(4) . . ?
N3 C16 C17 115.5(3) . . ?
C12 C16 C17 121.2(4) . . ?
N2 C17 C9 123.3(4) . . ?
N2 C17 C16 117.7(3) . . ?
C9 C17 C16 119.0(4) . . ?
O6 C18 O5 124.1(3) . . ?
O6 C18 C19 119.1(3) . . ?
O5 C18 C19 116.8(3) . . ?
N4 C19 C18 110.8(3) . . ?
N4 C19 C20 104.6(2) . . ?
C18 C19 C20 113.4(3) . . ?
O7 C20 C21 108.3(3) . . ?
O7 C20 C19 104.5(2) . . ?
C21 C20 C19 115.7(3) . . ?
O7 C22 N4 105.9(3) . . ?
N5 C23 C24 123.0(4) . . ?
C25 C24 C23 118.8(4) . . ?
C24 C25 C26 120.1(4) . . ?
C34 C26 C25 117.0(4) . . ?
C34 C26 C27 118.7(4) . . ?
C25 C26 C27 124.3(4) . . ?
C28 C27 C26 121.6(4) . . ?
C27 C28 C29 120.6(4) . . ?
C30 C29 C33 117.1(4) . . ?
C30 C29 C28 123.7(4) . . ?
C33 C29 C28 119.1(4) . . ?
C31 C30 C29 119.1(4) . . ?
C30 C31 C32 119.1(4) . . ?
N6 C32 C31 123.1(4) . . ?
N6 C33 C29 123.4(4) . . ?
N6 C33 C34 117.5(3) . . ?
C29 C33 C34 119.1(3) . . ?
N5 C34 C26 123.4(4) . . ?
N5 C34 C33 115.8(3) . . ?
C26 C34 C33 120.8(4) . . ?
O9 N7 O11 123.9(4) . . ?
O9 N7 O10 120.1(3) . . ?
O11 N7 O10 115.8(4) . . ?
O12 N8 O14 119.2(4) . . ?
O12 N8 O13 125.1(4) . . ?
O14 N8 O13 115.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.057

data_lwk233(D-isomer)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 D-aqua(1,10-phenanthroline)(5-Methyloxazolidine)copper(II) nitrate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19.25 Cu N4 O7.63'
_chemical_formula_weight         465.15

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.6383(3)
_cell_length_b                   10.8787(4)
_cell_length_c                   11.7750(4)
_cell_angle_alpha                81.250(2)
_cell_angle_beta                 84.085(2)
_cell_angle_gamma                75.541(2)
_cell_volume                     934.26(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8947
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      32.77

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             479
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_T_max  0.7920
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  ?
_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            25521
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6972
_reflns_number_gt                6571
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0561P)²+0.2208P] where P=(Fo²+2Fc²)/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   0.01(14)
_refine_ls_number_reflns         6972
_refine_ls_number_parameters     557
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      15.703
_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
Cu1A Cu 0.8024(6) 0.5752(4) 0.9761(4) 0.0183(17) Uani 1 1 d . . .
C1A C 0.806(8) 0.594(5) 1.204(5) 0.020(13) Uani 1 1 d . . .
C2A C 0.793(7) 0.732(4) 1.148(4) 0.018(10) Uani 1 1 d . . .
H2A H 0.6692 0.7861 1.1645 0.021 Uiso 1 1 calc R . .
C3A C 0.937(7) 0.790(5) 1.190(4) 0.023(10) Uani 1 1 d . . .
H3A H 1.0328 0.7192 1.2273 0.027 Uiso 1 1 calc R . .
C4A C 0.863(10) 0.887(6) 1.272(6) 0.034(15) Uani 1 1 d . . .
H4A1 H 0.7704 0.9567 1.2349 0.052 Uiso 1 1 calc R . .
H4A2 H 0.9618 0.9214 1.2910 0.052 Uiso 1 1 calc R . .
H4A3 H 0.8098 0.8461 1.3419 0.052 Uiso 1 1 calc R . .
C5A C 1.012(7) 0.770(5) 1.002(5) 0.025(11) Uani 1 1 d . . .
H5A1 H 1.1119 0.6923 1.0111 0.030 Uiso 1 1 calc R . .
H5A2 H 1.0258 0.8171 0.9243 0.030 Uiso 1 1 calc R . .
C6A C 0.843(8) 0.726(6) 0.737(6) 0.023(13) Uani 1 1 d . . .
H6A H 0.8561 0.7958 0.7722 0.027 Uiso 1 1 calc R . .
C7A C 0.849(8) 0.738(6) 0.618(6) 0.025(13) Uani 1 1 d . . .
H7A H 0.8650 0.8161 0.5737 0.030 Uiso 1 1 calc R . .
C8A C 0.832(8) 0.641(6) 0.562(5) 0.024(13) Uani 1 1 d . . .
H8A H 0.8378 0.6490 0.4807 0.029 Uiso 1 1 calc R . .
C9A C 0.807(8) 0.526(6) 0.630(6) 0.022(13) Uani 1 1 d . . .
C10A C 0.783(9) 0.417(6) 0.583(6) 0.027(14) Uani 1 1 d . . .
H10A H 0.7859 0.4197 0.5017 0.032 Uiso 1 1 calc R . .
C11A C 0.756(9) 0.312(7) 0.652(7) 0.029(17) Uani 1 1 d . . .
H11A H 0.7390 0.2419 0.6189 0.035 Uiso 1 1 calc R . .
C12A C 0.754(8) 0.302(6) 0.775(6) 0.025(14) Uani 1 1 d . . .
C13A C 0.732(8) 0.194(6) 0.852(6) 0.026(15) Uani 1 1 d . . .
H13A H 0.7171 0.1205 0.8239 0.031 Uiso 1 1 calc R . .
C14A C 0.732(8) 0.196(6) 0.968(6) 0.027(14) Uani 1 1 d . . .
H14A H 0.7170 0.1237 1.0205 0.032 Uiso 1 1 calc R . .
C15A C 0.753(9) 0.306(6) 1.009(6) 0.024(14) Uani 1 1 d . . .
H15A H 0.7505 0.3063 1.0902 0.029 Uiso 1 1 calc R . .
C16A C 0.778(8) 0.406(6) 0.822(6) 0.022(14) Uani 1 1 d . . .
C17A C 0.803(8) 0.520(6) 0.751(5) 0.019(13) Uani 1 1 d . . .
N1A N 0.835(7) 0.738(5) 1.022(5) 0.017(11) Uani 1 1 d . . .
H1A H 0.77(9) 0.79(6) 0.99(6) 0.03(18) Uiso 1 1 d . . .
N2A N 0.820(7) 0.619(5) 0.803(5) 0.019(11) Uani 1 1 d . . .
N3A N 0.777(7) 0.409(5) 0.938(5) 0.020(12) Uani 1 1 d . . .
O1A O 0.826(6) 0.509(4) 1.137(4) 0.022(10) Uani 1 1 d . . .
O2A O 0.788(7) 0.573(4) 1.309(4) 0.035(10) Uani 1 1 d . . .
O3A O 1.014(5) 0.849(4) 1.087(3) 0.028(8) Uani 1 1 d . . .
O4A O 0.498(5) 0.655(4) 1.016(4) 0.026(9) Uani 1 1 d D . .
H41A H 0.4498 0.7162 0.9715 0.1(2) Uiso 1 1 d RD . .
H42A H 0.4446 0.6012 1.0493 0.03(17) Uiso 1 1 d RD . .
Cu1B Cu 0.3105(6) 0.4269(4) 0.3346(4) 0.0178(17) Uani 1 1 d . . .
C1B C 0.245(8) 0.420(5) 0.108(5) 0.020(12) Uani 1 1 d . . .
C2B C 0.205(8) 0.295(4) 0.170(4) 0.019(10) Uani 1 1 d . . .
H2B H 0.0710 0.3024 0.1747 0.023 Uiso 1 1 calc R . .
C3B C 0.304(8) 0.176(5) 0.110(5) 0.024(11) Uani 1 1 d . . .
H3B H 0.3941 0.2006 0.0487 0.028 Uiso 1 1 calc R . .
C4B C 0.182(9) 0.111(6) 0.060(7) 0.040(17) Uani 1 1 d . . .
H4B1 H 0.0841 0.0973 0.1178 0.060 Uiso 1 1 calc R . .
H4B2 H 0.2526 0.0284 0.0391 0.060 Uiso 1 1 calc R . .
H4B3 H 0.1302 0.1652 -0.0082 0.060 Uiso 1 1 calc R . .
C5B C 0.435(9) 0.162(5) 0.278(5) 0.031(12) Uani 1 1 d . . .
H5B1 H 0.5405 0.1966 0.2475 0.038 Uiso 1 1 calc R . .
H5B2 H 0.4609 0.1097 0.3532 0.038 Uiso 1 1 calc R . .
C6B C 0.241(9) 0.282(6) 0.571(6) 0.030(15) Uani 1 1 d . . .
H6B H 0.2262 0.2145 0.5330 0.036 Uiso 1 1 calc R . .
C7B C 0.229(10) 0.266(6) 0.693(6) 0.032(15) Uani 1 1 d . . .
H7B H 0.2039 0.1901 0.7362 0.039 Uiso 1 1 calc R . .
C8B C 0.254(9) 0.362(6) 0.747(6) 0.029(14) Uani 1 1 d . . .
H8B H 0.2466 0.3536 0.8289 0.035 Uiso 1 1 calc R . .
C9B C 0.290(8) 0.474(6) 0.683(6) 0.023(14) Uani 1 1 d . . .
C10B C 0.319(8) 0.578(6) 0.732(6) 0.027(14) Uani 1 1 d . . .
H10B H 0.3179 0.5732 0.8135 0.032 Uiso 1 1 calc R . .
C11B C 0.350(8) 0.685(7) 0.665(6) 0.030(17) Uani 1 1 d . . .
H11B H 0.3703 0.7530 0.7005 0.036 Uiso 1 1 calc R . .
C12B C 0.352(8) 0.697(6) 0.541(6) 0.021(13) Uani 1 1 d . . .
C13B C 0.379(8) 0.805(6) 0.467(6) 0.027(15) Uani 1 1 d . . .
H13B H 0.3993 0.8763 0.4969 0.032 Uiso 1 1 calc R . .
C14B C 0.377(8) 0.807(6) 0.350(6) 0.024(14) Uani 1 1 d . . .
H14B H 0.3912 0.8803 0.2987 0.029 Uiso 1 1 calc R . .
C15B C 0.353(8) 0.699(5) 0.308(6) 0.021(13) Uani 1 1 d . . .
H15B H 0.3558 0.7004 0.2269 0.026 Uiso 1 1 calc R . .
C16B C 0.328(7) 0.594(5) 0.491(6) 0.017(12) Uani 1 1 d . . .
C17B C 0.296(8) 0.481(6) 0.563(5) 0.018(13) Uani 1 1 d . . .
N1B N 0.270(8) 0.266(5) 0.289(5) 0.023(13) Uani 1 1 d . . .
H1B H 0.19(8) 0.24(5) 0.32(5) 0.01(13) Uiso 1 1 d . . .
N2B N 0.273(8) 0.386(5) 0.508(5) 0.023(12) Uani 1 1 d . . .
N3B N 0.328(7) 0.596(5) 0.376(5) 0.018(11) Uani 1 1 d . . .
O1B O 0.295(6) 0.491(4) 0.171(4) 0.021(10) Uani 1 1 d . . .
O2B O 0.228(6) 0.447(4) 0.004(3) 0.030(9) Uani 1 1 d . . .
O3B O 0.397(6) 0.087(3) 0.200(3) 0.033(9) Uani 1 1 d . . .
O4B O 0.611(5) 0.369(4) 0.336(4) 0.031(10) Uani 1 1 d D . .
H41B H 0.6960 0.3076 0.3261 0.0(2) Uiso 1 1 d RD . .
H42B H 0.6569 0.4304 0.3255 0.1(2) Uiso 1 1 d RD . .
N4 N 0.465(6) 0.933(4) 0.836(5) 0.039(13) Uani 1 1 d . . .
O41 O 0.355(6) 0.863(4) 0.866(4) 0.036(10) Uani 1 1 d D . .
O42 O 0.571(6) 0.942(4) 0.906(5) 0.054(14) Uani 1 1 d . . .
O43 O 0.468(10) 0.985(7) 0.734(7) 0.10(3) Uani 1 1 d . . .
N5 N 0.943(8) 0.098(4) 0.445(4) 0.034(12) Uani 1 1 d . . .
O51 O 0.926(6) 0.183(4) 0.363(4) 0.046(12) Uani 1 1 d . . .
O52 O 0.800(10) 0.064(6) 0.485(5) 0.071(19) Uani 1 1 d . . .
O53 O 1.091(9) 0.054(5) 0.482(5) 0.07(2) Uani 1 1 d . . .
O5 O 0.027(6) 0.969(4) 0.738(4) 0.036(9) Uani 1 1 d D . .
H51 H 0.0326 0.9942 0.6689 0.1(2) Uiso 1 1 d RD . .
H52 H 0.1313 0.9636 0.7550 0.1(3) Uiso 1 1 d RD . .
O6 O 0.52(3) 0.041(18) 0.54(2) 0.06(6) Uani 0.25 1 d PD . .
H61 H 0.5501 0.0592 0.4689 0.040 Uiso 0.25 1 d PRD . .
H62 H 0.5678 -0.0352 0.5696 0.040 Uiso 0.25 1 d PRD . .


_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
Cu1A O1A 1.93(5) . ?
Cu1A N3A 1.99(6) . ?
Cu1A N1A 2.01(5) . ?
Cu1A N2A 2.01(5) . ?
Cu1A O4A 2.30(4) . ?
C1A O2A 1.23(7) . ?
C1A O1A 1.27(7) . ?
C1A C2A 1.53(7) . ?
C2A N1A 1.48(7) . ?
C2A C3A 1.55(7) . ?
C3A O3A 1.42(6) . ?
C3A C4A 1.50(8) . ?
C5A O3A 1.41(6) . ?
C5A N1A 1.47(7) . ?
C6A N2A 1.35(8) . ?
C6A C7A 1.38(9) . ?
C7A C8A 1.37(9) . ?
C8A C9A 1.42(9) . ?
C9A C17A 1.41(9) . ?
C9A C10A 1.44(9) . ?
C10A C11A 1.35(10) . ?
C11A C12A 1.43(10) . ?
C12A C16A 1.40(8) . ?
C12A C13A 1.40(9) . ?
C13A C14A 1.37(10) . ?
C14A C15A 1.40(9) . ?
C15A N3A 1.34(8) . ?
C16A N3A 1.36(9) . ?
C16A C17A 1.43(9) . ?
C17A N2A 1.36(8) . ?
Cu1B O1B 1.95(4) . ?
Cu1B N1B 2.01(5) . ?
Cu1B N3B 2.01(5) . ?
Cu1B N2B 2.03(6) . ?
Cu1B O4B 2.22(4) . ?
C1B O2B 1.23(7) . ?
C1B O1B 1.28(7) . ?
C1B C2B 1.53(7) . ?
C2B N1B 1.50(8) . ?
C2B C3B 1.55(7) . ?
C3B O3B 1.44(6) . ?
C3B C4B 1.51(8) . ?
C5B O3B 1.40(6) . ?
C5B N1B 1.48(8) . ?
C6B N2B 1.32(8) . ?
C6B C7B 1.42(9) . ?
C7B C8B 1.37(10) . ?
C8B C9B 1.40(9) . ?
C9B C17B 1.40(9) . ?
C9B C10B 1.43(9) . ?
C10B C11B 1.36(10) . ?
C11B C12B 1.45(10) . ?
C12B C13B 1.40(9) . ?
C12B C16B 1.40(8) . ?
C13B C14B 1.37(10) . ?
C14B C15B 1.39(8) . ?
C15B N3B 1.32(8) . ?
C16B N3B 1.34(9) . ?
C16B C17B 1.44(8) . ?
C17B N2B 1.36(8) . ?
N4 O42 1.24(7) . ?
N4 O43 1.25(9) . ?
N4 O41 1.26(6) . ?
N5 O53 1.21(8) . ?
N5 O51 1.23(6) . ?
N5 O52 1.26(8) . ?

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
O1A Cu1A N3A 92(2) . . ?
O1A Cu1A N1A 85(2) . . ?
N3A Cu1A N1A 177(3) . . ?
O1A Cu1A N2A 169(2) . . ?
N3A Cu1A N2A 83(2) . . ?
N1A Cu1A N2A 100(2) . . ?
O1A Cu1A O4A 89.2(17) . . ?
N3A Cu1A O4A 95.2(18) . . ?
N1A Cu1A O4A 86.1(18) . . ?
N2A Cu1A O4A 100.6(18) . . ?
O2A C1A O1A 124(5) . . ?
O2A C1A C2A 118(5) . . ?
O1A C1A C2A 117(5) . . ?
N1A C2A C1A 111(4) . . ?
N1A C2A C3A 104(4) . . ?
C1A C2A C3A 112(4) . . ?
O3A C3A C4A 110(4) . . ?
O3A C3A C2A 104(4) . . ?
C4A C3A C2A 115(5) . . ?
O3A C5A N1A 105(4) . . ?
N2A C6A C7A 122(6) . . ?
C8A C7A C6A 121(6) . . ?
C7A C8A C9A 118(5) . . ?
C17A C9A C8A 117(5) . . ?
C17A C9A C10A 119(6) . . ?
C8A C9A C10A 124(6) . . ?
C11A C10A C9A 121(6) . . ?
C10A C11A C12A 122(6) . . ?
C16A C12A C13A 117(6) . . ?
C16A C12A C11A 118(6) . . ?
C13A C12A C11A 125(6) . . ?
C14A C13A C12A 120(6) . . ?
C13A C14A C15A 120(6) . . ?
N3A C15A C14A 121(6) . . ?
N3A C16A C12A 123(6) . . ?
N3A C16A C17A 116(5) . . ?
C12A C16A C17A 121(6) . . ?
N2A C17A C9A 123(6) . . ?
N2A C17A C16A 118(5) . . ?
C9A C17A C16A 120(6) . . ?
C5A N1A C2A 105(4) . . ?
C5A N1A Cu1A 121(4) . . ?
C2A N1A Cu1A 107(3) . . ?
C6A N2A C17A 118(5) . . ?
C6A N2A Cu1A 131(4) . . ?
C17A N2A Cu1A 111(4) . . ?
C15A N3A C16A 118(6) . . ?
C15A N3A Cu1A 129(5) . . ?
C16A N3A Cu1A 113(5) . . ?
C1A O1A Cu1A 115(4) . . ?
C5A O3A C3A 105(4) . . ?
O1B Cu1B N1B 84(2) . . ?
O1B Cu1B N3B 93(2) . . ?
N1B Cu1B N3B 175(2) . . ?
O1B Cu1B N2B 168(2) . . ?
N1B Cu1B N2B 99(2) . . ?
N3B Cu1B N2B 82(2) . . ?
O1B Cu1B O4B 98.0(18) . . ?
N1B Cu1B O4B 98(2) . . ?
N3B Cu1B O4B 86.7(18) . . ?
N2B Cu1B O4B 93(2) . . ?
O2B C1B O1B 124(5) . . ?
O2B C1B C2B 119(5) . . ?
O1B C1B C2B 117(5) . . ?
N1B C2B C1B 111(4) . . ?
N1B C2B C3B 105(4) . . ?
C1B C2B C3B 113(4) . . ?
O3B C3B C4B 108(4) . . ?
O3B C3B C2B 105(4) . . ?
C4B C3B C2B 115(5) . . ?
O3B C5B N1B 106(5) . . ?
N2B C6B C7B 123(6) . . ?
C8B C7B C6B 118(6) . . ?
C7B C8B C9B 121(6) . . ?
C17B C9B C8B 117(6) . . ?
C17B C9B C10B 119(6) . . ?
C8B C9B C10B 124(6) . . ?
C11B C10B C9B 122(6) . . ?
C10B C11B C12B 121(6) . . ?
C13B C12B C16B 117(6) . . ?
C13B C12B C11B 124(6) . . ?
C16B C12B C11B 119(6) . . ?
C14B C13B C12B 119(6) . . ?
C13B C14B C15B 119(6) . . ?
N3B C15B C14B 122(6) . . ?
N3B C16B C12B 123(6) . . ?
N3B C16B C17B 118(5) . . ?
C12B C16B C17B 120(6) . . ?
N2B C17B C9B 123(6) . . ?
N2B C17B C16B 116(5) . . ?
C9B C17B C16B 121(6) . . ?
C5B N1B C2B 103(5) . . ?
C5B N1B Cu1B 116(4) . . ?
C2B N1B Cu1B 109(4) . . ?
C6B N2B C17B 118(6) . . ?
C6B N2B Cu1B 130(5) . . ?
C17B N2B Cu1B 112(4) . . ?
C15B N3B C16B 119(5) . . ?
C15B N3B Cu1B 129(5) . . ?
C16B N3B Cu1B 112(4) . . ?
C1B O1B Cu1B 116(4) . . ?
C5B O3B C3B 106(4) . . ?
O42 N4 O43 124(6) . . ?
O42 N4 O41 119(5) . . ?
O43 N4 O41 117(6) . . ?
O53 N5 O51 119(6) . . ?
O53 N5 O52 125(6) . . ?
O51 N5 O52 116(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.093
