# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Chuan-De Wu'
'Miao Wang'
'Yan-Guang Wang'
'Ming-Hua Xie'
_publ_contact_author_name        'Chuan-De Wu'
_publ_contact_author_email       CDWU@ZJU.EDU.CN

data_New
_database_code_depnum_ccdc_archive 'CCDC 709104'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Cl2 Cu2 N4 O6, H2 O'
_chemical_formula_sum            'C18 H22 Cl2 Cu2 N4 O7'
_chemical_formula_weight         604.38
_chemical_absolute_configuration S

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'
Cl Cl 0.1484 0.1585 '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)

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

_cell_length_a                   10.3787(2)
_cell_length_b                   6.6130(1)
_cell_length_c                   16.8336(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.344(1)
_cell_angle_gamma                90.00
_cell_volume                     1124.17(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      1.24
_cell_measurement_theta_max      27.56

_exptl_crystal_description       Bloc
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9767
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4669
_reflns_number_gt                3721
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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^)+(0.0289P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_number_reflns         4669
_refine_ls_number_parameters     304
_refine_ls_number_restraints     1
_refine_ls_R_factor_ref          0.0541
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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
Cu1 Cu -0.80916(5) -1.00399(7) 0.48872(2) 0.03589(19) Uani 1 1 d . . .
Cu2 Cu -0.83606(4) -0.44908(7) -0.00716(2) 0.03034(16) Uani 1 1 d . . .
Cl1 Cl -1.01746(10) -1.12166(19) 0.44132(6) 0.0401(3) Uani 1 1 d . . .
Cl2 Cl -1.03988(9) -0.58577(18) -0.05181(5) 0.0356(3) Uani 1 1 d . . .
O1 O -0.4793(3) -0.3618(5) 0.12894(15) 0.0435(8) Uani 1 1 d . . .
O2 O -0.6740(3) -0.3047(5) 0.04503(15) 0.0352(7) Uani 1 1 d . . .
O3 O -0.6641(3) -0.7171(5) -0.02360(15) 0.0468(8) Uani 1 1 d . . .
H3A H -0.6212 -0.7604 -0.0552 0.070 Uiso 1 1 calc R . .
O4 O -0.4603(3) 0.0547(6) -0.36283(16) 0.0597(10) Uani 1 1 d . . .
O5 O -0.6453(3) 0.1314(5) -0.45272(15) 0.0415(8) Uani 1 1 d . . .
O6 O -0.6634(3) -0.2742(5) -0.52624(16) 0.0557(10) Uani 1 1 d . . .
H6B H -0.6260 -0.3257 -0.5592 0.084 Uiso 1 1 calc R . .
O101 O -0.4806(8) -0.0908(11) 0.2606(4) 0.149(3) Uani 1 1 d . . .
H01A H -0.541(9) -0.172(17) 0.255(6) 0.179 Uiso 1 1 d . . .
H01B H -0.483(7) 0.067(19) 0.241(4) 0.179 Uiso 1 1 d . . .
N1 N -0.8065(3) -0.8514(7) 0.38727(17) 0.0359(9) Uani 1 1 d . . .
N2 N -0.7897(3) -0.6136(5) 0.09684(15) 0.0259(8) Uani 1 1 d . . .
H2B H -0.8224 -0.7411 0.0870 0.031 Uiso 1 1 calc R . .
N3 N -0.8340(3) -0.3217(6) -0.11338(16) 0.0293(8) Uani 1 1 d . . .
N4 N -0.7805(3) -0.1584(6) -0.40540(16) 0.0280(8) Uani 1 1 d . . .
H4B H -0.8228 -0.2798 -0.4135 0.034 Uiso 1 1 calc R . .
C1 C -0.8357(4) -0.6543(8) 0.3810(2) 0.0390(12) Uani 1 1 d . . .
H1A H -0.8502 -0.5865 0.4265 0.047 Uiso 1 1 calc R . .
C2 C -0.8453(4) -0.5484(7) 0.3098(2) 0.0369(11) Uani 1 1 d . . .
H2A H -0.8673 -0.4119 0.3075 0.044 Uiso 1 1 calc R . .
C3 C -0.8223(3) -0.6440(7) 0.24167(19) 0.0293(10) Uani 1 1 d . . .
C4 C -0.7877(4) -0.8460(7) 0.2482(2) 0.0368(11) Uani 1 1 d . . .
H4A H -0.7699 -0.9160 0.2041 0.044 Uiso 1 1 calc R . .
C5 C -0.7802(4) -0.9417(8) 0.3223(2) 0.0433(11) Uani 1 1 d . . .
H5A H -0.7553 -1.0771 0.3268 0.052 Uiso 1 1 calc R . .
C6 C -0.8392(3) -0.5234(7) 0.16335(19) 0.0338(10) Uani 1 1 d . . .
H6A H -0.8795 -0.3970 0.1578 0.041 Uiso 1 1 calc R . .
C7 C -0.6427(3) -0.6191(7) 0.1143(2) 0.0305(10) Uani 1 1 d . . .
H7A H -0.6060 -0.6550 0.1716 0.037 Uiso 1 1 calc R . .
C8 C -0.5944(4) -0.4133(8) 0.0959(2) 0.0329(11) Uani 1 1 d . . .
C9 C -0.6000(4) -0.7721(7) 0.0580(2) 0.0425(12) Uani 1 1 d . . .
H9A H -0.5046 -0.7692 0.0649 0.051 Uiso 1 1 calc R . .
H9B H -0.6259 -0.9075 0.0701 0.051 Uiso 1 1 calc R . .
C10 C -0.8046(4) -0.1252(7) -0.1183(2) 0.0354(10) Uani 1 1 d . . .
H10A H -0.7885 -0.0462 -0.0714 0.043 Uiso 1 1 calc R . .
C11 C -0.7977(3) -0.0377(7) -0.1921(2) 0.0353(10) Uani 1 1 d . . .
H11A H -0.7767 0.0987 -0.1938 0.042 Uiso 1 1 calc R . .
C12 C -0.8213(3) -0.1490(7) -0.26220(19) 0.0275(10) Uani 1 1 d . . .
C13 C -0.8479(4) -0.3532(7) -0.2564(2) 0.0401(12) Uani 1 1 d . . .
H13A H -0.8611 -0.4363 -0.3022 0.048 Uiso 1 1 calc R . .
C14 C -0.8545(4) -0.4309(8) -0.1810(2) 0.0392(11) Uani 1 1 d . . .
H14A H -0.8745 -0.5673 -0.1777 0.047 Uiso 1 1 calc R . .
C15 C -0.8240(4) -0.0436(7) -0.3420(2) 0.0345(11) Uani 1 1 d . . .
H15A H -0.8522 0.0898 -0.3507 0.041 Uiso 1 1 calc R . .
C16 C -0.6350(4) -0.1881(7) -0.3861(2) 0.0371(11) Uani 1 1 d . . .
H16A H -0.6027 -0.2327 -0.3295 0.044 Uiso 1 1 calc R . .
C17 C -0.5746(4) 0.0114(8) -0.4001(2) 0.0388(12) Uani 1 1 d . . .
C18 C -0.6014(5) -0.3424(8) -0.4452(2) 0.0506(13) Uani 1 1 d . . .
H18A H -0.5063 -0.3516 -0.4386 0.061 Uiso 1 1 calc R . .
H18B H -0.6348 -0.4748 -0.4352 0.061 Uiso 1 1 calc R . .

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 0.0394(3) 0.0506(5) 0.0177(2) 0.0114(2) 0.00686(18) -0.0068(3)
Cu2 0.0348(2) 0.0407(4) 0.01519(19) 0.0067(2) 0.00498(16) -0.0092(3)
Cl1 0.0459(6) 0.0433(8) 0.0281(5) 0.0037(5) 0.0026(4) -0.0099(6)
Cl2 0.0361(5) 0.0410(8) 0.0276(4) 0.0036(5) 0.0029(4) -0.0100(5)
O1 0.0283(15) 0.064(2) 0.0373(14) 0.0034(17) 0.0064(12) -0.0132(15)
O2 0.0394(16) 0.0328(19) 0.0317(14) 0.0049(14) 0.0047(12) -0.0070(15)
O3 0.0521(18) 0.060(2) 0.0330(15) -0.0045(16) 0.0194(13) 0.0136(17)
O4 0.0327(15) 0.094(3) 0.0507(16) 0.017(2) 0.0058(12) -0.015(2)
O5 0.0411(16) 0.050(2) 0.0337(14) 0.0126(16) 0.0090(12) -0.0064(16)
O6 0.071(2) 0.070(3) 0.0320(15) 0.0052(17) 0.0234(15) 0.030(2)
O101 0.252(9) 0.087(5) 0.114(4) -0.030(4) 0.051(5) -0.017(5)
N1 0.0393(19) 0.049(3) 0.0213(15) 0.0100(18) 0.0103(13) -0.0053(19)
N2 0.0316(16) 0.031(2) 0.0166(13) 0.0020(15) 0.0088(12) -0.0054(16)
N3 0.0376(19) 0.034(2) 0.0175(14) 0.0059(16) 0.0097(13) -0.0061(18)
N4 0.0320(17) 0.032(2) 0.0211(14) 0.0028(15) 0.0080(12) -0.0029(17)
C1 0.045(2) 0.054(4) 0.0217(18) -0.001(2) 0.0152(17) -0.007(3)
C2 0.042(2) 0.045(3) 0.0271(18) 0.004(2) 0.0130(16) 0.000(2)
C3 0.0247(19) 0.043(3) 0.0213(17) 0.008(2) 0.0083(15) -0.001(2)
C4 0.053(3) 0.036(3) 0.0241(18) 0.001(2) 0.0146(17) 0.004(2)
C5 0.066(3) 0.037(3) 0.0273(18) 0.012(2) 0.0109(18) 0.003(3)
C6 0.040(2) 0.044(3) 0.0222(16) 0.014(2) 0.0162(15) 0.010(2)
C7 0.0255(19) 0.042(3) 0.0241(18) 0.005(2) 0.0058(15) 0.001(2)
C8 0.031(2) 0.046(3) 0.0245(17) 0.002(2) 0.0118(15) -0.004(2)
C9 0.047(3) 0.042(3) 0.040(2) 0.007(2) 0.013(2) 0.011(2)
C10 0.048(2) 0.039(3) 0.0201(17) -0.001(2) 0.0078(16) -0.010(2)
C11 0.043(2) 0.037(3) 0.0257(17) 0.001(2) 0.0086(16) -0.009(2)
C12 0.0270(19) 0.036(3) 0.0204(17) 0.008(2) 0.0081(15) -0.001(2)
C13 0.062(3) 0.039(3) 0.0219(18) 0.002(2) 0.0148(18) -0.007(3)
C14 0.064(3) 0.031(3) 0.0266(18) 0.003(2) 0.0171(17) 0.001(3)
C15 0.055(2) 0.031(3) 0.0222(17) 0.0084(19) 0.0199(17) 0.007(2)
C16 0.037(2) 0.051(3) 0.0247(19) 0.013(2) 0.0101(16) 0.007(2)
C17 0.034(2) 0.058(4) 0.0257(18) 0.008(2) 0.0104(15) -0.001(3)
C18 0.059(3) 0.056(4) 0.041(2) 0.011(3) 0.018(2) 0.020(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
Cu1 O5 1.973(3) 1_546 ?
Cu1 N1 1.989(3) . ?
Cu1 N4 2.016(3) 1_546 ?
Cu1 Cl1 2.2626(11) . ?
Cu1 O6 2.392(3) 1_546 ?
Cu2 O2 1.957(3) . ?
Cu2 N3 1.981(3) . ?
Cu2 N2 2.023(3) . ?
Cu2 Cl2 2.2633(10) . ?
Cu2 Cl2 3.0010(12) 2_355 ?
O1 C8 1.243(4) . ?
O2 C8 1.266(5) . ?
O3 C9 1.428(5) . ?
O3 H3A 0.8200 . ?
O4 C17 1.241(4) . ?
O5 C17 1.285(5) . ?
O5 Cu1 1.973(3) 1_564 ?
O6 C18 1.440(5) . ?
O6 Cu1 2.392(3) 1_564 ?
O6 H6B 0.8200 . ?
O101 H01A 0.81(9) . ?
O101 H01B 1.09(11) . ?
N1 C5 1.329(5) . ?
N1 C1 1.337(6) . ?
N2 C6 1.463(4) . ?
N2 C7 1.486(4) . ?
N2 H2B 0.9100 . ?
N3 C14 1.323(5) . ?
N3 C10 1.342(6) . ?
N4 C15 1.463(4) . ?
N4 C16 1.483(5) . ?
N4 Cu1 2.016(3) 1_564 ?
N4 H4B 0.9100 . ?
C1 C2 1.371(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(6) . ?
C3 C6 1.516(5) . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.507(6) . ?
C7 C9 1.521(5) . ?
C7 H7A 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.386(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(6) . ?
C12 C15 1.509(5) . ?
C13 C14 1.386(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.503(7) . ?
C16 C18 1.520(6) . ?
C16 H16A 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
O5 Cu1 N1 91.01(13) 1_546 . ?
O5 Cu1 N4 81.59(12) 1_546 1_546 ?
N1 Cu1 N4 170.96(13) . 1_546 ?
O5 Cu1 Cl1 167.32(9) 1_546 . ?
N1 Cu1 Cl1 94.20(10) . . ?
N4 Cu1 Cl1 94.10(9) 1_546 . ?
O5 Cu1 O6 84.17(13) 1_546 1_546 ?
N1 Cu1 O6 98.85(13) . 1_546 ?
N4 Cu1 O6 75.34(11) 1_546 1_546 ?
Cl1 Cu1 O6 106.38(9) . 1_546 ?
O2 Cu2 N3 90.60(12) . . ?
O2 Cu2 N2 82.27(12) . . ?
N3 Cu2 N2 163.72(12) . . ?
O2 Cu2 Cl2 169.88(9) . . ?
N3 Cu2 Cl2 94.24(10) . . ?
N2 Cu2 Cl2 95.17(9) . . ?
O2 Cu2 Cl2 81.43(9) . 2_355 ?
N3 Cu2 Cl2 93.03(11) . 2_355 ?
N2 Cu2 Cl2 100.31(9) . 2_355 ?
Cl2 Cu2 Cl2 89.44(2) . 2_355 ?
C8 O2 Cu2 112.7(3) . . ?
C9 O3 H3A 109.5 . . ?
C17 O5 Cu1 110.7(3) . 1_564 ?
C18 O6 Cu1 106.8(2) . 1_564 ?
C18 O6 H6B 109.5 . . ?
Cu1 O6 H6B 142.2 1_564 . ?
H01A O101 H01B 129(10) . . ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Cu1 121.7(3) . . ?
C1 N1 Cu1 121.0(3) . . ?
C6 N2 C7 112.6(3) . . ?
C6 N2 Cu2 112.8(3) . . ?
C7 N2 Cu2 102.3(2) . . ?
C6 N2 H2B 109.6 . . ?
C7 N2 H2B 109.6 . . ?
Cu2 N2 H2B 109.6 . . ?
C14 N3 C10 118.0(3) . . ?
C14 N3 Cu2 120.7(3) . . ?
C10 N3 Cu2 121.2(2) . . ?
C15 N4 C16 112.3(3) . . ?
C15 N4 Cu1 112.0(3) . 1_564 ?
C16 N4 Cu1 101.3(2) . 1_564 ?
C15 N4 H4B 110.3 . . ?
C16 N4 H4B 110.3 . . ?
Cu1 N4 H4B 110.3 1_564 . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 C6 118.4(4) . . ?
C4 C3 C6 123.7(3) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 123.8(5) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
N2 C6 C3 117.4(4) . . ?
N2 C6 H6A 121.3 . . ?
C3 C6 H6A 121.3 . . ?
N2 C7 C8 108.2(3) . . ?
N2 C7 C9 109.1(3) . . ?
C8 C7 C9 108.3(3) . . ?
N2 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
C9 C7 H7A 110.4 . . ?
O1 C8 O2 123.8(4) . . ?
O1 C8 C7 119.1(4) . . ?
O2 C8 C7 117.1(3) . . ?
O3 C9 C7 107.0(3) . . ?
O3 C9 H9A 110.3 . . ?
C7 C9 H9A 110.3 . . ?
O3 C9 H9B 110.3 . . ?
C7 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
N3 C10 C11 121.3(4) . . ?
N3 C10 H10A 119.3 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C15 119.0(4) . . ?
C13 C12 C15 123.4(3) . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
N3 C14 C13 123.6(4) . . ?
N3 C14 H14A 118.2 . . ?
C13 C14 H14A 118.2 . . ?
N4 C15 C12 117.7(4) . . ?
N4 C15 H15A 121.2 . . ?
C12 C15 H15A 121.2 . . ?
N4 C16 C17 106.8(4) . . ?
N4 C16 C18 108.7(3) . . ?
C17 C16 C18 108.7(3) . . ?
N4 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
C18 C16 H16A 110.8 . . ?
O4 C17 O5 122.2(5) . . ?
O4 C17 C16 120.5(4) . . ?
O5 C17 C16 117.2(3) . . ?
O6 C18 C16 106.9(3) . . ?
O6 C18 H18A 110.4 . . ?
C16 C18 H18A 110.4 . . ?
O6 C18 H18B 110.4 . . ?
C16 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.074