# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Jie Jiang'
_publ_contact_author_address     
;
College of Chemistry and Chemical Engineering
State Key Laboratory of Applied Organic Chemistry
Lanzhou
730000
;

_publ_contact_author_email       jiangj2007@live.cn
_publ_author_name                'Jie Jiang'
# Attachment '- QA-Cu.cif'

data_p-1_QA-Cu
_database_code_depnum_ccdc_archive 'CCDC 783720'
#TrackingRef '- QA-Cu.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H42 Cl2 Cu2 N8 O14'
_chemical_formula_weight         960.72

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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   8.438(8)
_cell_length_b                   10.847(11)
_cell_length_c                   11.262(11)
_cell_angle_alpha                86.424(12)
_cell_angle_beta                 73.054(11)
_cell_angle_gamma                87.787(12)
_cell_volume                     983.9(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2020
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      23.78

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             494
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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            5984
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3420
_reflns_number_gt                2688
_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^)+(0.1231P)^2^+0.8651P] 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         3420
_refine_ls_number_parameters     309
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.069
_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 0.20650(7) 0.28702(6) 0.13982(6) 0.0352(3) Uani 1 1 d . . .
C1 C 0.2345(8) 0.0563(6) 0.2986(6) 0.0546(16) Uani 1 1 d . . .
H1 H 0.1253 0.0708 0.3448 0.066 Uiso 1 1 calc R . .
C2 C 0.3211(10) -0.0433(7) 0.3339(7) 0.068(2) Uani 1 1 d . . .
H2 H 0.2690 -0.0957 0.4015 0.082 Uiso 1 1 calc R . .
C3 C 0.4809(9) -0.0643(6) 0.2704(7) 0.0622(18) Uani 1 1 d . . .
H3 H 0.5402 -0.1293 0.2963 0.075 Uiso 1 1 calc R . .
C4 C 0.5596(8) 0.0126(5) 0.1634(6) 0.0468(14) Uani 1 1 d . . .
C5 C 0.7231(7) -0.0037(6) 0.0881(7) 0.0543(17) Uani 1 1 d . . .
H5 H 0.7898 -0.0672 0.1077 0.065 Uiso 1 1 calc R . .
C6 C 0.7833(7) 0.0733(6) -0.0132(7) 0.0560(17) Uani 1 1 d . . .
H6 H 0.8914 0.0609 -0.0627 0.067 Uiso 1 1 calc R . .
C7 C 0.6865(6) 0.1727(5) -0.0463(6) 0.0459(14) Uani 1 1 d . . .
H7 H 0.7307 0.2237 -0.1168 0.055 Uiso 1 1 calc R . .
C8 C 0.5274(6) 0.1925(5) 0.0269(5) 0.0353(12) Uani 1 1 d . . .
C9 C 0.4604(6) 0.1117(5) 0.1322(5) 0.0361(12) Uani 1 1 d . . .
C10 C 0.4391(6) 0.3725(5) -0.0812(5) 0.0350(12) Uani 1 1 d . . .
C11 C 0.2953(6) 0.4629(5) -0.0709(5) 0.0391(12) Uani 1 1 d . . .
H11A H 0.3280 0.5432 -0.0539 0.047 Uiso 1 1 calc R . .
H11B H 0.2716 0.4712 -0.1504 0.047 Uiso 1 1 calc R . .
C12 C 0.0582(6) 0.5340(5) 0.1001(5) 0.0345(11) Uani 1 1 d . . .
H12A H 0.1393 0.5748 0.1292 0.041 Uiso 1 1 calc R . .
H12B H -0.0278 0.5037 0.1726 0.041 Uiso 1 1 calc R . .
C13 C 0.0183(6) 0.3718(5) -0.0259(5) 0.0331(11) Uani 1 1 d . . .
H13A H -0.0693 0.3344 0.0412 0.040 Uiso 1 1 calc R . .
H13B H 0.0734 0.3068 -0.0795 0.040 Uiso 1 1 calc R . .
C14 C -0.0934(7) 0.3143(5) 0.3455(5) 0.0411(13) Uani 1 1 d . . .
H14 H -0.0327 0.3661 0.3776 0.049 Uiso 1 1 calc R . .
C15 C -0.3495(10) 0.2202(10) 0.3559(8) 0.101(3) Uani 1 1 d . . .
H15A H -0.4188 0.2709 0.3177 0.152 Uiso 1 1 calc R . .
H15B H -0.4175 0.1690 0.4224 0.152 Uiso 1 1 calc R . .
H15C H -0.2778 0.1691 0.2952 0.152 Uiso 1 1 calc R . .
C16 C -0.3295(9) 0.3647(7) 0.5184(7) 0.077(2) Uani 1 1 d . . .
H16A H -0.3415 0.3091 0.5900 0.115 Uiso 1 1 calc R . .
H16B H -0.4367 0.3955 0.5158 0.115 Uiso 1 1 calc R . .
H16C H -0.2622 0.4325 0.5233 0.115 Uiso 1 1 calc R . .
N1 N 0.3021(6) 0.1323(4) 0.2006(4) 0.0404(11) Uani 1 1 d . . .
N2 N 0.4114(5) 0.2840(4) 0.0097(4) 0.0336(10) Uani 1 1 d . . .
N3 N 0.1405(5) 0.4268(4) 0.0276(4) 0.0316(9) Uani 1 1 d . . .
N4 N -0.2498(6) 0.2990(5) 0.4052(5) 0.0483(12) Uani 1 1 d . . .
O1 O 0.5685(5) 0.3890(4) -0.1674(4) 0.0502(10) Uani 1 1 d . . .
O2 O -0.0214(5) 0.2626(4) 0.2474(4) 0.0427(9) Uani 1 1 d . . .
O3 O 0.2794(7) 0.4024(4) 0.2754(4) 0.0613(13) Uani 1 1 d D . .
Cl1 Cl 0.1425(2) 0.2654(2) 0.61470(16) 0.0690(5) Uani 0.600(11) 1 d PD A 1
O4 O 0.2531(14) 0.3349(12) 0.6720(11) 0.119(4) Uani 0.600(11) 1 d PDU A 1
O5 O 0.087(2) 0.1651(11) 0.6925(12) 0.186(6) Uani 0.600(11) 1 d PDU A 1
O6 O 0.0141(15) 0.3577(12) 0.6116(13) 0.143(5) Uani 0.600(11) 1 d PDU A 1
O7 O 0.2458(13) 0.2495(12) 0.4941(7) 0.109(4) Uani 0.600(11) 1 d PDU A 1
Cl1' Cl 0.1425(2) 0.2654(2) 0.61470(16) 0.0690(5) Uani 0.400(11) 1 d PD A 2
O4' O 0.230(2) 0.2773(18) 0.7060(15) 0.112(6) Uani 0.400(11) 1 d PDU A 2
O5' O -0.0257(14) 0.235(2) 0.6795(18) 0.153(7) Uani 0.400(11) 1 d PDU A 2
O6' O 0.148(3) 0.3741(13) 0.5384(17) 0.158(7) Uani 0.400(11) 1 d PDU A 2
O7' O 0.222(2) 0.1622(16) 0.5425(18) 0.166(7) Uani 0.400(11) 1 d PDU A 2
H3A H 0.269(7) 0.370(5) 0.347(3) 0.043(17) Uiso 1 1 d D . .
H3B H 0.350(7) 0.457(5) 0.244(5) 0.07(2) Uiso 1 1 d 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
Cu1 0.0308(4) 0.0391(4) 0.0324(4) 0.0022(3) -0.0055(3) 0.0041(3)
C1 0.056(4) 0.050(4) 0.048(4) 0.011(3) -0.002(3) 0.004(3)
C2 0.077(5) 0.055(4) 0.062(5) 0.021(3) -0.010(4) 0.009(4)
C3 0.068(5) 0.046(4) 0.073(5) 0.012(3) -0.025(4) 0.008(3)
C4 0.051(3) 0.036(3) 0.062(4) -0.002(3) -0.029(3) 0.007(3)
C5 0.042(3) 0.040(3) 0.086(5) -0.003(3) -0.028(3) 0.008(3)
C6 0.030(3) 0.052(4) 0.090(5) -0.014(4) -0.022(3) 0.006(3)
C7 0.028(3) 0.040(3) 0.066(4) -0.003(3) -0.008(3) -0.001(2)
C8 0.030(3) 0.031(3) 0.047(3) -0.007(2) -0.014(2) -0.001(2)
C9 0.033(3) 0.032(3) 0.046(3) -0.007(2) -0.015(2) 0.004(2)
C10 0.031(3) 0.037(3) 0.037(3) -0.004(2) -0.008(2) -0.005(2)
C11 0.032(3) 0.042(3) 0.039(3) 0.007(2) -0.004(2) -0.001(2)
C12 0.040(3) 0.035(3) 0.033(3) -0.005(2) -0.017(2) -0.001(2)
C13 0.037(3) 0.030(3) 0.032(3) -0.003(2) -0.010(2) -0.001(2)
C14 0.040(3) 0.042(3) 0.038(3) 0.004(3) -0.009(3) -0.003(2)
C15 0.052(5) 0.167(10) 0.084(6) -0.038(6) -0.007(4) -0.039(5)
C16 0.067(5) 0.071(5) 0.067(5) -0.014(4) 0.018(4) 0.010(4)
N1 0.047(3) 0.035(2) 0.037(3) 0.004(2) -0.010(2) 0.004(2)
N2 0.028(2) 0.035(2) 0.035(2) 0.0027(19) -0.0045(18) 0.0020(18)
N3 0.027(2) 0.037(2) 0.030(2) 0.0008(18) -0.0086(18) 0.0038(17)
N4 0.036(3) 0.055(3) 0.046(3) 0.002(2) 0.000(2) 0.001(2)
O1 0.035(2) 0.054(3) 0.050(2) 0.0098(19) 0.0034(18) -0.0019(18)
O2 0.036(2) 0.050(2) 0.037(2) -0.0006(18) -0.0021(17) -0.0014(17)
O3 0.087(4) 0.057(3) 0.044(3) 0.007(2) -0.025(3) -0.027(3)
Cl1 0.0587(10) 0.0981(15) 0.0412(9) 0.0045(9) -0.0033(8) 0.0069(10)
O4 0.115(7) 0.149(8) 0.108(7) -0.010(6) -0.051(6) -0.014(6)
O5 0.183(9) 0.179(9) 0.177(9) 0.044(8) -0.031(7) -0.015(8)
O6 0.128(8) 0.167(8) 0.143(8) -0.008(7) -0.058(6) 0.043(7)
O7 0.128(7) 0.111(7) 0.077(6) -0.010(5) -0.011(5) 0.008(6)
Cl1' 0.0587(10) 0.0981(15) 0.0412(9) 0.0045(9) -0.0033(8) 0.0069(10)
O4' 0.122(9) 0.129(9) 0.096(8) -0.014(7) -0.053(7) 0.035(7)
O5' 0.133(9) 0.144(10) 0.161(10) 0.012(8) -0.013(8) -0.010(8)
O6' 0.165(10) 0.160(10) 0.145(10) 0.026(8) -0.045(8) -0.012(8)
O7' 0.180(10) 0.163(10) 0.146(10) -0.026(8) -0.030(8) -0.002(8)

_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 N2 1.914(4) . ?
Cu1 O2 1.969(4) . ?
Cu1 N1 2.002(5) . ?
Cu1 N3 2.077(4) . ?
Cu1 O3 2.263(5) . ?
C1 N1 1.334(7) . ?
C1 C2 1.384(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.428(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(9) . ?
C4 C9 1.426(7) . ?
C5 C6 1.354(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(7) . ?
C7 H7 0.9300 . ?
C8 N2 1.412(7) . ?
C8 C9 1.418(8) . ?
C9 N1 1.351(7) . ?
C10 O1 1.242(6) . ?
C10 N2 1.334(7) . ?
C10 C11 1.512(7) . ?
C11 N3 1.494(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.492(7) . ?
C12 C13 1.522(7) 2_565 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.495(6) . ?
C13 C12 1.522(7) 2_565 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.250(7) . ?
C14 N4 1.306(7) . ?
C14 H14 0.9300 . ?
C15 N4 1.460(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N4 1.471(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O3 H3A 0.85(2) . ?
O3 H3B 0.84(2) . ?
Cl1 O5 1.362(7) . ?
Cl1 O7 1.401(7) . ?
Cl1 O6 1.453(7) . ?
Cl1 O4 1.524(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
N2 Cu1 O2 165.80(17) . . ?
N2 Cu1 N1 82.70(19) . . ?
O2 Cu1 N1 95.80(18) . . ?
N2 Cu1 N3 84.14(18) . . ?
O2 Cu1 N3 94.51(17) . . ?
N1 Cu1 N3 163.48(18) . . ?
N2 Cu1 O3 99.9(2) . . ?
O2 Cu1 O3 94.28(18) . . ?
N1 Cu1 O3 92.3(2) . . ?
N3 Cu1 O3 99.74(19) . . ?
N1 C1 C2 122.4(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C9 119.0(6) . . ?
C5 C4 C3 125.0(6) . . ?
C9 C4 C3 116.0(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.1(6) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 N2 128.2(5) . . ?
C7 C8 C9 119.6(5) . . ?
N2 C8 C9 112.2(4) . . ?
N1 C9 C8 117.9(5) . . ?
N1 C9 C4 122.0(5) . . ?
C8 C9 C4 120.1(5) . . ?
O1 C10 N2 127.2(5) . . ?
O1 C10 C11 118.9(5) . . ?
N2 C10 C11 113.9(4) . . ?
N3 C11 C10 114.2(4) . . ?
N3 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N3 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N3 C12 C13 113.4(4) . 2_565 ?
N3 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 2_565 . ?
N3 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 2_565 . ?
H12A C12 H12B 107.7 . . ?
N3 C13 C12 113.0(4) . 2_565 ?
N3 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 2_565 . ?
N3 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 2_565 . ?
H13A C13 H13B 107.8 . . ?
O2 C14 N4 123.2(5) . . ?
O2 C14 H14 118.4 . . ?
N4 C14 H14 118.4 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 N1 C9 119.3(5) . . ?
C1 N1 Cu1 129.1(4) . . ?
C9 N1 Cu1 111.5(3) . . ?
C10 N2 C8 125.7(4) . . ?
C10 N2 Cu1 118.9(4) . . ?
C8 N2 Cu1 115.0(3) . . ?
C12 N3 C11 112.0(4) . . ?
C12 N3 C13 108.3(4) . . ?
C11 N3 C13 111.7(4) . . ?
C12 N3 Cu1 112.0(3) . . ?
C11 N3 Cu1 106.8(3) . . ?
C13 N3 Cu1 105.9(3) . . ?
C14 N4 C15 119.8(6) . . ?
C14 N4 C16 121.0(6) . . ?
C15 N4 C16 119.2(6) . . ?
C14 O2 Cu1 127.9(4) . . ?
Cu1 O3 H3A 117(4) . . ?
Cu1 O3 H3B 116(4) . . ?
H3A O3 H3B 121(4) . . ?
O5 Cl1 O7 120.1(7) . . ?
O5 Cl1 O6 113.8(7) . . ?
O7 Cl1 O6 109.9(6) . . ?
O5 Cl1 O4 106.8(7) . . ?
O7 Cl1 O4 102.2(6) . . ?
O6 Cl1 O4 101.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.8(12) . . . . ?
C1 C2 C3 C4 -2.7(12) . . . . ?
C2 C3 C4 C5 -177.6(7) . . . . ?
C2 C3 C4 C9 1.5(10) . . . . ?
C9 C4 C5 C6 -0.8(9) . . . . ?
C3 C4 C5 C6 178.3(6) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C5 C6 C7 C8 0.6(9) . . . . ?
C6 C7 C8 N2 -179.1(5) . . . . ?
C6 C7 C8 C9 -1.7(8) . . . . ?
C7 C8 C9 N1 -178.5(5) . . . . ?
N2 C8 C9 N1 -0.7(7) . . . . ?
C7 C8 C9 C4 1.6(8) . . . . ?
N2 C8 C9 C4 179.4(4) . . . . ?
C5 C4 C9 N1 179.8(5) . . . . ?
C3 C4 C9 N1 0.6(8) . . . . ?
C5 C4 C9 C8 -0.3(8) . . . . ?
C3 C4 C9 C8 -179.5(5) . . . . ?
O1 C10 C11 N3 173.8(5) . . . . ?
N2 C10 C11 N3 -8.4(7) . . . . ?
C2 C1 N1 C9 0.4(10) . . . . ?
C2 C1 N1 Cu1 -175.4(5) . . . . ?
C8 C9 N1 C1 178.5(5) . . . . ?
C4 C9 N1 C1 -1.6(8) . . . . ?
C8 C9 N1 Cu1 -4.9(6) . . . . ?
C4 C9 N1 Cu1 175.0(4) . . . . ?
N2 Cu1 N1 C1 -177.3(6) . . . . ?
O2 Cu1 N1 C1 -11.5(6) . . . . ?
N3 Cu1 N1 C1 -139.9(6) . . . . ?
O3 Cu1 N1 C1 83.0(6) . . . . ?
N2 Cu1 N1 C9 6.6(4) . . . . ?
O2 Cu1 N1 C9 172.4(4) . . . . ?
N3 Cu1 N1 C9 44.0(8) . . . . ?
O3 Cu1 N1 C9 -93.1(4) . . . . ?
O1 C10 N2 C8 1.5(9) . . . . ?
C11 C10 N2 C8 -176.0(4) . . . . ?
O1 C10 N2 Cu1 174.8(4) . . . . ?
C11 C10 N2 Cu1 -2.7(6) . . . . ?
C7 C8 N2 C10 -2.5(9) . . . . ?
C9 C8 N2 C10 179.9(5) . . . . ?
C7 C8 N2 Cu1 -176.0(4) . . . . ?
C9 C8 N2 Cu1 6.4(6) . . . . ?
O2 Cu1 N2 C10 94.1(8) . . . . ?
N1 Cu1 N2 C10 178.8(4) . . . . ?
N3 Cu1 N2 C10 8.8(4) . . . . ?
O3 Cu1 N2 C10 -90.1(4) . . . . ?
O2 Cu1 N2 C8 -92.0(7) . . . . ?
N1 Cu1 N2 C8 -7.2(3) . . . . ?
N3 Cu1 N2 C8 -177.2(4) . . . . ?
O3 Cu1 N2 C8 83.9(4) . . . . ?
C13 C12 N3 C11 70.0(5) 2_565 . . . ?
C13 C12 N3 C13 -53.7(6) 2_565 . . . ?
C13 C12 N3 Cu1 -170.1(3) 2_565 . . . ?
C10 C11 N3 C12 137.0(5) . . . . ?
C10 C11 N3 C13 -101.4(5) . . . . ?
C10 C11 N3 Cu1 14.0(5) . . . . ?
C12 C13 N3 C12 53.5(6) 2_565 . . . ?
C12 C13 N3 C11 -70.3(5) 2_565 . . . ?
C12 C13 N3 Cu1 173.7(3) 2_565 . . . ?
N2 Cu1 N3 C12 -135.1(3) . . . . ?
O2 Cu1 N3 C12 59.1(3) . . . . ?
N1 Cu1 N3 C12 -172.4(5) . . . . ?
O3 Cu1 N3 C12 -36.0(3) . . . . ?
N2 Cu1 N3 C11 -12.1(3) . . . . ?
O2 Cu1 N3 C11 -177.9(3) . . . . ?
N1 Cu1 N3 C11 -49.4(7) . . . . ?
O3 Cu1 N3 C11 86.9(3) . . . . ?
N2 Cu1 N3 C13 107.1(3) . . . . ?
O2 Cu1 N3 C13 -58.7(3) . . . . ?
N1 Cu1 N3 C13 69.8(7) . . . . ?
O3 Cu1 N3 C13 -153.8(3) . . . . ?
O2 C14 N4 C15 -1.3(10) . . . . ?
O2 C14 N4 C16 -178.3(6) . . . . ?
N4 C14 O2 Cu1 174.3(4) . . . . ?
N2 Cu1 O2 C14 -174.6(6) . . . . ?
N1 Cu1 O2 C14 102.2(5) . . . . ?
N3 Cu1 O2 C14 -90.7(5) . . . . ?
O3 Cu1 O2 C14 9.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.108

# Attachment '- QA.cif'

data_p-1_QA
_database_code_depnum_ccdc_archive 'CCDC 784130'
#TrackingRef '- QA.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 N6 O2'
_chemical_formula_sum            'C26 H26 N6 O2'
_chemical_formula_weight         454.53

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'

_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                   8.1803(11)
_cell_length_b                   8.7060(11)
_cell_length_c                   9.7467(13)
_cell_angle_alpha                67.8820(10)
_cell_angle_beta                 79.7560(10)
_cell_angle_gamma                65.5930(10)
_cell_volume                     585.38(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2113
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   SADABS

_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  '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            4305
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.50
_reflns_number_total             2142
_reflns_number_gt                1820
_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^)+(0.0477P)^2^+0.1055P] 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     SHELXL
_refine_ls_extinction_coef       0.085(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2142
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.0948(2) 0.2539(2) 0.40855(18) 0.0611(4) Uani 1 1 d . . .
H1 H 0.2032 0.1582 0.4104 0.073 Uiso 1 1 calc R . .
C2 C -0.0209(3) 0.2357(3) 0.53265(18) 0.0709(5) Uani 1 1 d . . .
H2A H 0.0101 0.1302 0.6138 0.085 Uiso 1 1 calc R . .
C3 C -0.1782(3) 0.3735(3) 0.53284(17) 0.0655(5) Uani 1 1 d . . .
H3 H -0.2555 0.3639 0.6153 0.079 Uiso 1 1 calc R . .
C4 C -0.2260(2) 0.5320(2) 0.40853(15) 0.0501(4) Uani 1 1 d . . .
C5 C -0.3885(2) 0.6809(3) 0.39691(19) 0.0611(5) Uani 1 1 d . . .
H5 H -0.4705 0.6805 0.4764 0.073 Uiso 1 1 calc R . .
C6 C -0.4263(2) 0.8250(2) 0.2703(2) 0.0605(4) Uani 1 1 d . . .
H6 H -0.5356 0.9211 0.2635 0.073 Uiso 1 1 calc R . .
C7 C -0.30363(18) 0.83230(19) 0.14895(17) 0.0489(4) Uani 1 1 d . . .
H7 H -0.3326 0.9321 0.0630 0.059 Uiso 1 1 calc R . .
C8 C -0.14120(16) 0.69197(18) 0.15752(14) 0.0386(3) Uani 1 1 d . . .
C9 C -0.10039(17) 0.53659(18) 0.28781(14) 0.0404(3) Uani 1 1 d . . .
C10 C 0.00857(16) 0.82136(16) -0.07567(14) 0.0387(3) Uani 1 1 d . . .
C11 C 0.19126(16) 0.77211(17) -0.15355(14) 0.0389(3) Uani 1 1 d . . .
H11A H 0.1805 0.7516 -0.2421 0.047 Uiso 1 1 calc R . .
H11B H 0.2293 0.8722 -0.1841 0.047 Uiso 1 1 calc R . .
C12 C 0.40333(17) 0.65351(17) 0.04024(14) 0.0395(3) Uani 1 1 d . . .
H12A H 0.3071 0.7178 0.0960 0.047 Uiso 1 1 calc R . .
H12B H 0.4693 0.7291 -0.0157 0.047 Uiso 1 1 calc R . .
C13 C 0.47282(16) 0.51814(17) -0.14537(13) 0.0380(3) Uani 1 1 d . . .
H13A H 0.5393 0.5926 -0.2032 0.046 Uiso 1 1 calc R . .
H13B H 0.4235 0.4912 -0.2130 0.046 Uiso 1 1 calc R . .
N1 N 0.05958(15) 0.39815(15) 0.28926(13) 0.0472(3) Uani 1 1 d . . .
N2 N -0.00613(14) 0.68818(14) 0.04754(12) 0.0407(3) Uani 1 1 d . . .
H2 H 0.0806 0.5857 0.0603 0.049 Uiso 1 1 calc R . .
N3 N 0.32787(13) 0.61358(13) -0.06138(11) 0.0338(3) Uani 1 1 d . . .
O1 O -0.11044(13) 0.96841(13) -0.12433(12) 0.0585(3) 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
C1 0.0662(10) 0.0523(9) 0.0536(9) 0.0010(8) -0.0185(8) -0.0220(8)
C2 0.0873(13) 0.0776(13) 0.0445(9) 0.0070(8) -0.0172(9) -0.0468(11)
C3 0.0775(12) 0.0973(14) 0.0360(8) -0.0128(9) 0.0018(8) -0.0569(11)
C4 0.0538(9) 0.0716(10) 0.0413(8) -0.0225(7) 0.0027(6) -0.0377(8)
C5 0.0536(9) 0.0891(13) 0.0579(10) -0.0411(10) 0.0176(8) -0.0365(9)
C6 0.0410(8) 0.0684(11) 0.0801(12) -0.0432(10) 0.0108(8) -0.0172(7)
C7 0.0384(7) 0.0434(8) 0.0604(9) -0.0188(7) 0.0008(6) -0.0111(6)
C8 0.0345(6) 0.0401(7) 0.0427(7) -0.0150(6) 0.0007(5) -0.0154(6)
C9 0.0410(7) 0.0461(8) 0.0393(7) -0.0135(6) -0.0024(5) -0.0217(6)
C10 0.0357(7) 0.0317(7) 0.0391(7) -0.0058(6) -0.0065(5) -0.0070(6)
C11 0.0368(7) 0.0352(7) 0.0345(7) -0.0038(5) -0.0044(5) -0.0100(6)
C12 0.0382(7) 0.0370(7) 0.0405(7) -0.0179(6) -0.0033(5) -0.0065(5)
C13 0.0365(7) 0.0430(7) 0.0326(6) -0.0163(6) -0.0016(5) -0.0099(6)
N1 0.0470(7) 0.0428(7) 0.0440(7) -0.0050(5) -0.0085(5) -0.0155(5)
N2 0.0330(6) 0.0312(6) 0.0435(6) -0.0066(5) 0.0009(5) -0.0049(4)
N3 0.0307(5) 0.0329(6) 0.0313(5) -0.0093(4) -0.0038(4) -0.0062(4)
O1 0.0445(6) 0.0393(6) 0.0582(6) -0.0001(5) -0.0038(5) 0.0020(5)

_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
C1 N1 1.3162(18) . ?
C1 C2 1.399(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.410(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(2) . ?
C4 C9 1.4179(19) . ?
C5 C6 1.357(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.3734(18) . ?
C7 H7 0.9300 . ?
C8 N2 1.3951(16) . ?
C8 C9 1.4275(19) . ?
C9 N1 1.3622(18) . ?
C10 O1 1.2201(15) . ?
C10 N2 1.3477(16) . ?
C10 C11 1.5184(18) . ?
C11 N3 1.4524(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.4618(16) . ?
C12 C13 1.5082(17) 2_665 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.4558(15) . ?
C13 C12 1.5082(17) 2_665 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N2 H2 0.8600 . ?

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
N1 C1 C2 124.03(16) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.97(16) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.29(15) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 124.45(15) . . ?
C5 C4 C9 119.14(14) . . ?
C3 C4 C9 116.41(15) . . ?
C6 C5 C4 120.33(14) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.47(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 119.98(14) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 N2 124.97(13) . . ?
C7 C8 C9 119.64(12) . . ?
N2 C8 C9 115.39(11) . . ?
N1 C9 C4 123.03(13) . . ?
N1 C9 C8 117.58(12) . . ?
C4 C9 C8 119.39(13) . . ?
O1 C10 N2 125.12(12) . . ?
O1 C10 C11 121.38(12) . . ?
N2 C10 C11 113.50(10) . . ?
N3 C11 C10 113.15(10) . . ?
N3 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 C13 109.97(10) . 2_665 ?
N3 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 2_665 . ?
N3 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 2_665 . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C12 109.49(10) . 2_665 ?
N3 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 2_665 . ?
N3 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 2_665 . ?
H13A C13 H13B 108.2 . . ?
C1 N1 C9 117.26(13) . . ?
C10 N2 C8 129.57(11) . . ?
C10 N2 H2 115.2 . . ?
C8 N2 H2 115.2 . . ?
C11 N3 C13 113.63(10) . . ?
C11 N3 C12 112.33(10) . . ?
C13 N3 C12 109.42(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.6(3) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C2 C3 C4 C5 178.42(15) . . . . ?
C2 C3 C4 C9 -0.5(2) . . . . ?
C3 C4 C5 C6 -177.22(14) . . . . ?
C9 C4 C5 C6 1.6(2) . . . . ?
C4 C5 C6 C7 -1.6(2) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C6 C7 C8 N2 -176.68(13) . . . . ?
C6 C7 C8 C9 2.2(2) . . . . ?
C5 C4 C9 N1 -179.60(12) . . . . ?
C3 C4 C9 N1 -0.6(2) . . . . ?
C5 C4 C9 C8 0.17(19) . . . . ?
C3 C4 C9 C8 179.13(12) . . . . ?
C7 C8 C9 N1 177.70(12) . . . . ?
N2 C8 C9 N1 -3.32(17) . . . . ?
C7 C8 C9 C4 -2.09(19) . . . . ?
N2 C8 C9 C4 176.90(11) . . . . ?
O1 C10 C11 N3 164.75(12) . . . . ?
N2 C10 C11 N3 -15.83(16) . . . . ?
C2 C1 N1 C9 -0.5(2) . . . . ?
C4 C9 N1 C1 1.1(2) . . . . ?
C8 C9 N1 C1 -178.67(12) . . . . ?
O1 C10 N2 C8 -10.9(2) . . . . ?
C11 C10 N2 C8 169.71(12) . . . . ?
C7 C8 N2 C10 10.4(2) . . . . ?
C9 C8 N2 C10 -168.57(12) . . . . ?
C10 C11 N3 C13 153.76(11) . . . . ?
C10 C11 N3 C12 -81.35(13) . . . . ?
C12 C13 N3 C11 -174.15(10) 2_665 . . . ?
C12 C13 N3 C12 59.41(14) 2_665 . . . ?
C13 C12 N3 C11 173.13(10) 2_665 . . . ?
C13 C12 N3 C13 -59.70(14) 2_665 . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.031