Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge      186

loop_
_publ_author_name
'Lucio Randaccio'
'Di Costanzo,Luigi'
'Silvano Geremia'
'Tomoyuki Ichino'
'Angela Lombardi'
'Daniela Marasco'
'Vincenzo Pavone'
'Takashi Yamada'
'Ryoji Yanagihara'

_publ_contact_author_name     	'Prof Lucio Randaccio'  
_publ_contact_author_address 
;
Chemical Sciences- Centre of Excellence in Biocrystallography
University of Trieste
Via Giorgieri, 1
Trieste
34127
ITALY
;

_publ_contact_author_email       'RANDACCIO@UNIV.TRIESTE.IT'

_publ_requested_journal       'Dalton Transactions'


_publ_section_title		
;
Conformational and coordination properties of a peptide
containing the novel alpha,alpha-bis-(2-pyridyl)glycine aminoacid
;



data_Z-Aib-2Dpy-Aib-OCH3
_database_code_CSD                  165344

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common    Z-Aib-2Dpy-Aib-OCH33 

_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C29 H33 N5 O6' 
_chemical_formula_weight          547.60 

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' 
'O'  'O'   0.0106   0.0060 
'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' 

_symmetry_cell_setting            Monoclinic   
_symmetry_space_group_name_H-M    P21/n 

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

_cell_length_a                    11.634(3) 
_cell_length_b                    18.948(3) 
_cell_length_c                    13.398(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.24(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2945.4(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'rod-shaped crystal' 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.300 
_exptl_crystal_size_mid           0.190 
_exptl_crystal_size_min           0.150 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.235 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1160 
_exptl_absorpt_coefficient_mu     0.088 
_exptl_absorpt_correction_type    'not applied' 
_exptl_absorpt_correction_T_min   'not applied' 
_exptl_absorpt_correction_T_max  'not applied' 

_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   'Kad 4 (Enraf-Nonius)' 
_diffrn_measurement_method        omega-2teta scan
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'no decay' 
_diffrn_reflns_number             6025 
_diffrn_reflns_av_R_equivalents   0.0508 
_diffrn_reflns_av_sigmaI/netI     0.1189 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.15 
_diffrn_reflns_theta_max          25.97 
_reflns_number_total              5775 
_reflns_number_gt                 2680 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and 
goodness of fit S are based on F^2^, conventional R-factors R are 
based 
on F, with F set to zero for negative F^2^. The threshold expression 
of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. 
and is 
not relevant to the choice of reflections for refinement.  R-factors 
based 
on F^2^ are statistically about twice as large as those based on F, 
and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
;
calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.3121P] 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      SHELXL 
_refine_ls_extinction_coef        0.0066(7) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5775 
_refine_ls_number_parameters      367 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1856 
_refine_ls_R_factor_gt            0.0555 
_refine_ls_wR_factor_ref          0.1447 
_refine_ls_wR_factor_gt           0.1122 
_refine_ls_goodness_of_fit_ref    0.993 
_refine_ls_restrained_S_all       0.993 
_refine_ls_shift/su_max           0.002 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
N1 N 0.5943(2) 0.22351(13) 1.21167(17) 0.0468(7) Uani 1 d . . . 
H1 H 0.6036 0.2502 1.2636 0.056 Uiso 1 calc R . . 
C1A C 0.6246(3) 0.25044(16) 1.1149(2) 0.0446(8) Uani 1 d . . . 
C1B1 C 0.7217(3) 0.2081(2) 1.0746(3) 0.0670(10) Uani 1 d . . . 
H1B1 H 0.7879 0.2096 1.1218 0.101 Uiso 1 calc R . . 
H1B2 H 0.7410 0.2279 1.0121 0.101 Uiso 1 calc R . . 
H1B3 H 0.6974 0.1601 1.0646 0.101 Uiso 1 calc R . . 
C1B2 C 0.6587(3) 0.32748(19) 1.1288(3) 0.0680(11) Uani 1 d . . . 
H1B4 H 0.5979 0.3526 1.1580 0.102 Uiso 1 calc R . . 
H1B5 H 0.6717 0.3478 1.0650 0.102 Uiso 1 calc R . . 
H1B6 H 0.7280 0.3306 1.1722 0.102 Uiso 1 calc R . . 
O1 O 0.52851(17) 0.24001(12) 0.95059(14) 0.0543(6) Uani 1 d . . . 
C1 C 0.5196(3) 0.24893(15) 1.0399(2) 0.0405(7) Uani 1 d . . . 
O2 O 0.21781(18) 0.20556(10) 0.87802(14) 0.0477(5) Uani 1 d . . . 
C2 C 0.2802(2) 0.20399(15) 0.9556(2) 0.0361(7) Uani 1 d . . . 
N2 N 0.41813(19) 0.26220(12) 1.07744(16) 0.0378(6) Uani 1 d . . . 
H2 H 0.4163 0.2657 1.1413 0.045 Uiso 1 calc R . . 
C2A C 0.3116(2) 0.27097(14) 1.01612(18) 0.0354(7) Uani 1 d . . . 
C2B1 C 0.3191(2) 0.33751(15) 0.9520(2) 0.0389(7) Uani 1 d . . . 
C2C1 C 0.3415(3) 0.33890(17) 0.8531(2) 0.0469(8) Uani 1 d . . . 
H2C1 H 0.3512 0.2971 0.8182 0.056 Uiso 1 calc R . . 
C2D1 C 0.3496(3) 0.40308(19) 0.8063(2) 0.0591(10) Uani 1 d . . . 
H2D1 H 0.3639 0.4050 0.7390 0.071 Uiso 1 calc R . . 
C2E1 C 0.3366(3) 0.4635(2) 0.8581(3) 0.0689(11) Uani 1 d . . . 
H2E1 H 0.3423 0.5074 0.8278 0.083 Uiso 1 calc R . . 
C2F1 C 0.3149(4) 0.45755(19) 0.9564(3) 0.0838(13) Uani 1 d . . . 
H2F1 H 0.3057 0.4988 0.9927 0.101 Uiso 1 calc R . . 
N2G1 N 0.3062(3) 0.39605(14) 1.0034(2) 0.0699(9) Uani 1 d . . . 
C2B2 C 0.2141(3) 0.28093(14) 1.0866(2) 0.0382(7) Uani 1 d . . . 
C2C2 C 0.1030(3) 0.29188(17) 1.0489(2) 0.0541(9) Uani 1 d . . . 
H2C2 H 0.0848 0.2929 0.9801 0.065 Uiso 1 calc R . . 
C2E2 C 0.0487(3) 0.29844(18) 1.2144(3) 0.0645(10) Uani 1 d . . . 
H2E2 H -0.0068 0.3043 1.2602 0.077 Uiso 1 calc R . . 
C2D2 C 0.0191(3) 0.30130(19) 1.1140(3) 0.0646(10) Uani 1 d . . . 
H2D2 H -0.0568 0.3095 1.0903 0.078 Uiso 1 calc R . . 
C2F2 C 0.1599(3) 0.28691(19) 1.2460(2) 0.0629(10) Uani 1 d . . . 
H2F2 H 0.1792 0.2850 1.3146 0.076 Uiso 1 calc R . . 
N2G2 N 0.2445(2) 0.27804(13) 1.18381(17) 0.0493(7) Uani 1 d . . . 
N3 N 0.3162(2) 0.14333(12) 0.99654(17) 0.0405(6) Uani 1 d . . . 
H3 H 0.3587 0.1444 1.0518 0.049 Uiso 1 calc R . . 
O3 O 0.1170(2) 0.04380(15) 0.8490(2) 0.0832(8) Uani 1 d . . . 
C3 C 0.1587(3) 0.07215(17) 0.9229(2) 0.0505(8) Uani 1 d . . . 
C3A C 0.2867(3) 0.07518(15) 0.9517(2) 0.0428(7) Uani 1 d . . . 
C3B1 C 0.3543(3) 0.06281(18) 0.8609(2) 0.0606(9) Uani 1 d . . . 
H3B1 H 0.3328 0.0974 0.8106 0.091 Uiso 1 calc R . . 
H3B2 H 0.3378 0.0165 0.8346 0.091 Uiso 1 calc R . . 
H3B3 H 0.4353 0.0667 0.8798 0.091 Uiso 1 calc R . . 
C3B2 C 0.3134(3) 0.01843(17) 1.0310(3) 0.0665(10) Uani 1 d . . . 
H3B4 H 0.3933 0.0210 1.0544 0.100 Uiso 1 calc R . . 
H3B5 H 0.2972 -0.0273 1.0024 0.100 Uiso 1 calc R . . 
H3B6 H 0.2665 0.0259 1.0861 0.100 Uiso 1 calc R . . 
O4 O 0.0965(2) 0.10075(12) 0.99124(17) 0.0658(7) Uani 1 d . . . 
C4 C -0.0267(3) 0.1026(3) 0.9684(4) 0.1104(17) Uani 1 d . . . 
H4A H -0.0451 0.1370 0.9171 0.166 Uiso 1 calc R . . 
H4B H -0.0639 0.1151 1.0275 0.166 Uiso 1 calc R . . 
H4C H -0.0529 0.0569 0.9455 0.166 Uiso 1 calc R . . 
O5 O 0.52401(19) 0.11855(11) 1.15337(16) 0.0565(6) Uani 1 d . . . 
C5 C 0.5523(3) 0.15852(18) 1.2216(2) 0.0467(8) Uani 1 d . . . 
O6 O 0.54329(19) 0.14301(12) 1.31852(15) 0.0586(6) Uani 1 d . . . 
C6 C 0.5063(3) 0.07258(19) 1.3400(3) 0.0655(10) Uani 1 d . . . 
H6A H 0.5264 0.0627 1.4102 0.079 Uiso 1 calc R . . 
H6B H 0.5484 0.0396 1.3010 0.079 Uiso 1 calc R . . 
C7 C 0.3794(3) 0.05982(18) 1.3183(2) 0.0535(9) Uani 1 d . . . 
C8 C 0.3404(3) -0.00759(19) 1.3056(3) 0.0655(10) Uani 1 d . . . 
H8 H 0.3930 -0.0447 1.3098 0.079 Uiso 1 calc R . . 
C9 C 0.2254(4) -0.0219(2) 1.2866(3) 0.0796(12) Uani 1 d . . . 
H9 H 0.2008 -0.0683 1.2775 0.096 Uiso 1 calc R . . 
C10 C 0.1481(4) 0.0309(3) 1.2813(3) 0.0918(14) Uani 1 d . . . 
H10 H 0.0700 0.0214 1.2680 0.110 Uiso 1 calc R . . 
C11 C 0.1856(4) 0.0985(3) 1.2955(5) 0.119(2) Uani 1 d . . . 
H11 H 0.1326 0.1353 1.2932 0.143 Uiso 1 calc R . . 
C12 C 0.3008(4) 0.1125(2) 1.3131(4) 0.0934(14) Uani 1 d . . . 
H12 H 0.3253 0.1590 1.3215 0.112 Uiso 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 
N1 0.0543(17) 0.0501(17) 0.0347(13) -0.0049(12) -0.0052(12) -0.0107(13) 
C1A 0.0428(18) 0.053(2) 0.0367(16) 0.0042(15) -0.0023(14) -0.0076(15) 
C1B1 0.041(2) 0.101(3) 0.059(2) 0.004(2) 0.0011(17) 0.0050(19) 
C1B2 0.071(3) 0.076(3) 0.056(2) 0.0023(19) -0.0049(19) -0.029(2) 
O1 0.0502(13) 0.0821(17) 0.0307(11) -0.0032(11) 0.0025(9) 0.0037(12) 
C1 0.0448(19) 0.0423(18) 0.0343(16) 0.0005(13) 0.0009(14) -0.0035(14) 
O2 0.0593(14) 0.0455(12) 0.0356(11) 0.0007(10) -0.0139(10) 0.0017(11) 
C2 0.0352(17) 0.0420(18) 0.0315(15) 0.0021(14) 0.0046(13) 0.0010(14) 
N2 0.0418(15) 0.0470(15) 0.0245(11) -0.0050(11) 0.0015(11) -0.0014(12) 
C2A 0.0392(17) 0.0400(18) 0.0266(14) 0.0008(13) 0.0004(12) -0.0033(13) 
C2B1 0.0389(17) 0.0392(18) 0.0383(17) 0.0031(14) 0.0011(13) -0.0019(14) 
C2C1 0.058(2) 0.0456(19) 0.0372(17) 0.0025(15) 0.0048(15) -0.0068(16) 
C2D1 0.073(3) 0.067(3) 0.0389(18) 0.0129(18) 0.0100(16) -0.0114(19) 
C2E1 0.095(3) 0.050(2) 0.062(2) 0.0121(19) 0.007(2) -0.011(2) 
C2F1 0.145(4) 0.040(2) 0.070(3) 0.0013(19) 0.032(3) -0.005(2) 
N2G1 0.122(3) 0.0400(18) 0.0499(17) 0.0002(14) 0.0238(17) -0.0045(17) 
C2B2 0.0469(19) 0.0340(17) 0.0340(15) 0.0020(13) 0.0057(13) -0.0003(13) 
C2C2 0.047(2) 0.066(2) 0.0492(18) 0.0012(17) 0.0047(16) 0.0068(17) 
C2E2 0.069(3) 0.063(2) 0.066(2) 0.003(2) 0.036(2) 0.006(2) 
C2D2 0.050(2) 0.072(3) 0.073(3) 0.004(2) 0.0164(19) 0.0043(18) 
C2F2 0.081(3) 0.069(3) 0.0420(19) 0.0055(17) 0.0225(19) 0.007(2) 
N2G2 0.0591(18) 0.0521(17) 0.0378(14) 0.0041(12) 0.0102(13) 0.0052(13) 
N3 0.0478(15) 0.0366(15) 0.0355(13) 0.0011(11) -0.0073(11) -0.0006(12) 
O3 0.0656(17) 0.100(2) 0.0815(19) -0.0400(16) -0.0097(14) -0.0136(15) 
C3 0.054(2) 0.048(2) 0.0489(19) -0.0061(16) 0.0028(17) -0.0061(17) 
C3A 0.0451(19) 0.0371(17) 0.0452(17) -0.0031(14) -0.0027(14) -0.0012(14) 
C3B1 0.060(2) 0.058(2) 0.064(2) -0.0127(18) 0.0127(18) 0.0024(18) 
C3B2 0.088(3) 0.040(2) 0.069(2) 0.0063(17) -0.009(2) -0.0038(18) 
O4 0.0558(16) 0.0753(17) 0.0684(15) -0.0134(13) 0.0181(12) -0.0074(12) 
C4 0.045(3) 0.118(4) 0.170(5) -0.021(4) 0.024(3) -0.004(2) 
O5 0.0678(16) 0.0516(14) 0.0484(13) -0.0037(11) -0.0075(11) -0.0068(11) 
C5 0.0452(19) 0.055(2) 0.0381(18) 0.0018(16) -0.0069(14) 0.0015(16) 
O6 0.0688(16) 0.0634(16) 0.0421(13) 0.0089(11) -0.0051(11) -0.0113(12) 
C6 0.076(3) 0.062(2) 0.058(2) 0.0184(19) 0.0011(19) -0.001(2) 
C7 0.058(2) 0.048(2) 0.056(2) 0.0121(17) 0.0107(16) 0.0027(18) 
C8 0.079(3) 0.050(2) 0.068(2) 0.0121(19) 0.004(2) -0.001(2) 
C9 0.096(4) 0.066(3) 0.078(3) 0.015(2) 0.014(2) -0.023(3) 
C10 0.069(3) 0.088(4) 0.120(4) 0.025(3) 0.015(3) -0.015(3) 
C11 0.062(3) 0.075(3) 0.222(6) 0.022(4) 0.019(3) 0.007(2) 
C12 0.069(3) 0.051(2) 0.161(5) 0.006(3) 0.015(3) -0.001(2) 

_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 
N1 C5 1.335(4) . ? 
N1 C1A 1.461(3) . ? 
C1A C1B1 1.516(4) . ? 
C1A C1B2 1.520(4) . ? 
C1A C1 1.524(4) . ? 
O1 C1 1.220(3) . ? 
C1 N2 1.341(3) . ? 
O2 C2 1.224(3) . ? 
C2 N3 1.328(3) . ? 
C2 C2A 1.535(4) . ? 
N2 C2A 1.445(3) . ? 
C2A C2B1 1.532(4) . ? 
C2A C2B2 1.540(4) . ? 
C2B1 N2G1 1.320(4) . ? 
C2B1 C2C1 1.369(4) . ? 
C2C1 C2D1 1.374(4) . ? 
C2D1 C2E1 1.353(5) . ? 
C2E1 C2F1 1.364(5) . ? 
C2F1 N2G1 1.332(4) . ? 
C2B2 N2G2 1.325(3) . ? 
C2B2 C2C2 1.369(4) . ? 
C2C2 C2D2 1.368(4) . ? 
C2E2 C2F2 1.349(5) . ? 
C2E2 C2D2 1.365(5) . ? 
C2F2 N2G2 1.346(4) . ? 
N3 C3A 1.455(3) . ? 
O3 C3 1.197(3) . ? 
C3 O4 1.324(4) . ? 
C3 C3A 1.512(4) . ? 
C3A C3B1 1.515(4) . ? 
C3A C3B2 1.528(4) . ? 
O4 C4 1.443(4) . ? 
O5 C5 1.214(3) . ? 
C5 O6 1.343(3) . ? 
O6 C6 1.438(4) . ? 
C6 C7 1.503(5) . ? 
C7 C12 1.353(5) . ? 
C7 C8 1.362(5) . ? 
C8 C9 1.371(5) . ? 
C9 C10 1.343(6) . ? 
C10 C11 1.362(6) . ? 
C11 C12 1.370(6) . ? 

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 
C5 N1 C1A 121.7(2) . . ? 
N1 C1A C1B1 111.5(3) . . ? 
N1 C1A C1B2 107.8(2) . . ? 
C1B1 C1A C1B2 110.9(3) . . ? 
N1 C1A C1 110.1(2) . . ? 
C1B1 C1A C1 109.7(3) . . ? 
C1B2 C1A C1 106.7(3) . . ? 
O1 C1 N2 122.3(3) . . ? 
O1 C1 C1A 121.8(3) . . ? 
N2 C1 C1A 115.8(2) . . ? 
O2 C2 N3 121.4(3) . . ? 
O2 C2 C2A 122.1(3) . . ? 
N3 C2 C2A 116.2(2) . . ? 
C1 N2 C2A 123.4(2) . . ? 
N2 C2A C2B1 109.3(2) . . ? 
N2 C2A C2 111.4(2) . . ? 
C2B1 C2A C2 113.9(2) . . ? 
N2 C2A C2B2 107.8(2) . . ? 
C2B1 C2A C2B2 108.6(2) . . ? 
C2 C2A C2B2 105.6(2) . . ? 
N2G1 C2B1 C2C1 121.7(3) . . ? 
N2G1 C2B1 C2A 112.7(2) . . ? 
C2C1 C2B1 C2A 125.6(3) . . ? 
C2B1 C2C1 C2D1 118.9(3) . . ? 
C2E1 C2D1 C2C1 120.1(3) . . ? 
C2D1 C2E1 C2F1 117.4(3) . . ? 
N2G1 C2F1 C2E1 123.7(3) . . ? 
C2B1 N2G1 C2F1 118.2(3) . . ? 
N2G2 C2B2 C2C2 123.0(3) . . ? 
N2G2 C2B2 C2A 116.3(3) . . ? 
C2C2 C2B2 C2A 120.7(3) . . ? 
C2D2 C2C2 C2B2 118.9(3) . . ? 
C2F2 C2E2 C2D2 118.8(3) . . ? 
C2E2 C2D2 C2C2 118.9(3) . . ? 
N2G2 C2F2 C2E2 123.6(3) . . ? 
C2B2 N2G2 C2F2 116.7(3) . . ? 
C2 N3 C3A 122.7(2) . . ? 
O3 C3 O4 123.2(3) . . ? 
O3 C3 C3A 124.0(3) . . ? 
O4 C3 C3A 112.7(3) . . ? 
N3 C3A C3 109.7(2) . . ? 
N3 C3A C3B1 110.4(2) . . ? 
C3 C3A C3B1 110.5(3) . . ? 
N3 C3A C3B2 107.9(2) . . ? 
C3 C3A C3B2 107.3(3) . . ? 
C3B1 C3A C3B2 111.0(3) . . ? 
C3 O4 C4 116.6(3) . . ? 
O5 C5 N1 125.6(3) . . ? 
O5 C5 O6 123.7(3) . . ? 
N1 C5 O6 110.7(3) . . ? 
C5 O6 C6 116.3(3) . . ? 
O6 C6 C7 114.5(3) . . ? 
C12 C7 C8 118.0(4) . . ? 
C12 C7 C6 122.8(3) . . ? 
C8 C7 C6 119.2(3) . . ? 
C7 C8 C9 121.4(4) . . ? 
C10 C9 C8 120.2(4) . . ? 
C9 C10 C11 119.1(4) . . ? 
C10 C11 C12 120.4(4) . . ? 
C7 C12 C11 121.0(4) . . ? 

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 
C5 N1 C1A C1B1 -63.1(4) . . . . ? 
C5 N1 C1A C1B2 174.9(3) . . . . ? 
C5 N1 C1A C1 58.9(4) . . . . ? 
N1 C1A C1 O1 -149.0(3) . . . . ? 
C1B1 C1A C1 O1 -25.9(4) . . . . ? 
C1B2 C1A C1 O1 94.3(3) . . . . ? 
N1 C1A C1 N2 34.8(4) . . . . ? 
C1B1 C1A C1 N2 157.9(3) . . . . ? 
C1B2 C1A C1 N2 -81.9(3) . . . . ? 
O1 C1 N2 C2A -3.5(4) . . . . ? 
C1A C1 N2 C2A 172.7(2) . . . . ? 
C1 N2 C2A C2B1 -65.5(3) . . . . ? 
C1 N2 C2A C2 61.3(3) . . . . ? 
C1 N2 C2A C2B2 176.7(2) . . . . ? 
O2 C2 C2A N2 -156.3(2) . . . . ? 
N3 C2 C2A N2 29.5(3) . . . . ? 
O2 C2 C2A C2B1 -32.0(4) . . . . ? 
N3 C2 C2A C2B1 153.8(2) . . . . ? 
O2 C2 C2A C2B2 87.0(3) . . . . ? 
N3 C2 C2A C2B2 -87.2(3) . . . . ? 
N2 C2A C2B1 N2G1 -76.6(3) . . . . ? 
C2 C2A C2B1 N2G1 158.0(3) . . . . ? 
C2B2 C2A C2B1 N2G1 40.7(3) . . . . ? 
N2 C2A C2B1 C2C1 100.7(3) . . . . ? 
C2 C2A C2B1 C2C1 -24.7(4) . . . . ? 
C2B2 C2A C2B1 C2C1 -142.0(3) . . . . ? 
N2G1 C2B1 C2C1 C2D1 -0.6(5) . . . . ? 
C2A C2B1 C2C1 C2D1 -177.8(3) . . . . ? 
C2B1 C2C1 C2D1 C2E1 0.7(5) . . . . ? 
C2C1 C2D1 C2E1 C2F1 -0.5(5) . . . . ? 
C2D1 C2E1 C2F1 N2G1 0.1(7) . . . . ? 
C2C1 C2B1 N2G1 C2F1 0.3(5) . . . . ? 
C2A C2B1 N2G1 C2F1 177.8(3) . . . . ? 
C2E1 C2F1 N2G1 C2B1 -0.1(6) . . . . ? 
N2 C2A C2B2 N2G2 -1.5(3) . . . . ? 
C2B1 C2A C2B2 N2G2 -119.8(3) . . . . ? 
C2 C2A C2B2 N2G2 117.7(3) . . . . ? 
N2 C2A C2B2 C2C2 178.7(3) . . . . ? 
C2B1 C2A C2B2 C2C2 60.4(3) . . . . ? 
C2 C2A C2B2 C2C2 -62.1(3) . . . . ? 
N2G2 C2B2 C2C2 C2D2 1.0(5) . . . . ? 
C2A C2B2 C2C2 C2D2 -179.3(3) . . . . ? 
C2F2 C2E2 C2D2 C2C2 0.5(5) . . . . ? 
C2B2 C2C2 C2D2 C2E2 -1.0(5) . . . . ? 
C2D2 C2E2 C2F2 N2G2 0.1(6) . . . . ? 
C2C2 C2B2 N2G2 C2F2 -0.4(4) . . . . ? 
C2A C2B2 N2G2 C2F2 179.8(3) . . . . ? 
C2E2 C2F2 N2G2 C2B2 -0.1(5) . . . . ? 
O2 C2 N3 C3A 1.4(4) . . . . ? 
C2A C2 N3 C3A 175.7(2) . . . . ? 
C2 N3 C3A C3 -48.1(3) . . . . ? 
C2 N3 C3A C3B1 73.9(3) . . . . ? 
C2 N3 C3A C3B2 -164.6(3) . . . . ? 
O3 C3 C3A N3 142.7(3) . . . . ? 
O4 C3 C3A N3 -41.0(3) . . . . ? 
O3 C3 C3A C3B1 20.7(4) . . . . ? 
O4 C3 C3A C3B1 -163.0(3) . . . . ? 
O3 C3 C3A C3B2 -100.4(4) . . . . ? 
O4 C3 C3A C3B2 75.9(3) . . . . ? 
O3 C3 O4 C4 -5.9(5) . . . . ? 
C3A C3 O4 C4 177.8(3) . . . . ? 
C1A N1 C5 O5 -8.1(5) . . . . ? 
C1A N1 C5 O6 173.0(2) . . . . ? 
O5 C5 O6 C6 5.1(4) . . . . ? 
N1 C5 O6 C6 -176.0(3) . . . . ? 
C5 O6 C6 C7 -76.6(4) . . . . ? 
O6 C6 C7 C12 -22.0(5) . . . . ? 
O6 C6 C7 C8 159.7(3) . . . . ? 
C12 C7 C8 C9 0.9(5) . . . . ? 
C6 C7 C8 C9 179.4(3) . . . . ? 
C7 C8 C9 C10 -0.7(6) . . . . ? 
C8 C9 C10 C11 -0.4(7) . . . . ? 
C9 C10 C11 C12 1.3(8) . . . . ? 
C8 C7 C12 C11 0.0(6) . . . . ? 
C6 C7 C12 C11 -178.4(4) . . . . ? 
C10 C11 C12 C7 -1.1(8) . . . . ? 

_diffrn_measured_fraction_theta_max    0.968 
_diffrn_reflns_theta_full              25.97 
_diffrn_measured_fraction_theta_full   0.968 
_refine_diff_density_max    0.282 
_refine_diff_density_min   -0.177 
_refine_diff_density_rms    0.044 




#==

data_Cu(II)-(Z-Aib-2Dpy-Aib-OCH3)2 
_database_code_CSD                  165345
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common           Cu(II)-(Z-Aib-2Dpy-Aib-OCH3)2 
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C58 H66 Cl2 Cu N10 O20'
_chemical_formula_weight          1357.65

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'
'O'  'O'   0.0106   0.0060
'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'
'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    P21/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    13.673(3)
_cell_length_b                    12.096(3)
_cell_length_c                    18.691(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  96.55(2)
_cell_angle_gamma                 90.00
_cell_volume                      3071.1(11)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        'rod-shaped crystal'
_exptl_crystal_colour             royal-blue
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.100
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.468
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1414
_exptl_absorpt_coefficient_mu     0.527
_exptl_absorpt_correction_type    'not applied'
_exptl_absorpt_correction_T_min   'not applied'
_exptl_absorpt_correction_T_max   'not applied'
_exptl_absorpt_process_details    ?

_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   'Kad 4'
_diffrn_measurement_method        'omega-2teta scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         'no decay'
_diffrn_reflns_number             6553
_diffrn_reflns_av_R_equivalents   0.1572
_diffrn_reflns_av_sigmaI/netI     0.2592
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.19
_diffrn_reflns_theta_max          24.00
_reflns_number_total              4809
_reflns_number_gt                 1816
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and
goodness of fit S are based on F^2^, conventional R-factors R are 
based
on F, with F set to zero for negative F^2^. The threshold expression 
of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. 
and is
not relevant to the choice of reflections for refinement.  R-factors 
based
on F^2^ are statistically about twice as large as those based on F, 
and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.1276P)^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_number_reflns          4809
_refine_ls_number_parameters      215
_refine_ls_number_restraints      20
_refine_ls_R_factor_all           0.2855
_refine_ls_R_factor_gt            0.0933
_refine_ls_wR_factor_ref          0.2973
_refine_ls_wR_factor_gt           0.2196
_refine_ls_goodness_of_fit_ref    1.014
_refine_ls_restrained_S_all       1.016
_refine_ls_shift/su_max           0.902
_refine_ls_shift/su_mean          0.061

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 0.0000 0.0000 0.0000 0.0441(5) Uani 1 2 d S . .
N1 N -0.2797(6) -0.4709(6) 0.1023(5) 0.053(2) Uiso 1 1 d . . .
H1 H -0.2903 -0.4813 0.1463 0.064 Uiso 1 1 calc R . .
C1A C -0.1847(7) -0.5022(10) 0.0792(5) 0.048(2) Uiso 1 1 d . . .
O1 O -0.0864(5) -0.4143(6) -0.0022(4) 0.054(2) Uiso 1 1 d . . .
C1 C -0.1377(7) -0.4045(8) 0.0466(5) 0.041(2) Uiso 1 1 d . . .
C1B1 C -0.1188(9) -0.5376(10) 0.1481(7) 0.074(4) Uiso 1 1 d . . .
H1B4 H -0.0527 -0.5492 0.1370 0.110 Uiso 1 1 calc R . .
H1B5 H -0.1437 -0.6049 0.1664 0.110 Uiso 1 1 calc R . .
H1B6 H -0.1190 -0.4806 0.1839 0.110 Uiso 1 1 calc R . .
C1B2 C -0.1971(9) -0.5952(10) 0.0249(7) 0.070(4) Uiso 1 1 d . . .
H1B1 H -0.2362 -0.5701 -0.0180 0.106 Uiso 1 1 calc R . .
H1B2 H -0.2294 -0.6565 0.0449 0.106 Uiso 1 1 calc R . .
H1B3 H -0.1336 -0.6182 0.0132 0.106 Uiso 1 1 calc R . .
N2 N -0.1537(5) -0.3028(6) 0.0744(4) 0.040(2) Uiso 1 1 d . . .
H2 H -0.1928 -0.2963 0.1071 0.048 Uiso 1 1 calc R . .
O2 O -0.0668(5) -0.1500(6) -0.0674(4) 0.0503(19) Uiso 1 1 d . . .
C2 C -0.1247(7) -0.1993(8) -0.0332(5) 0.044(3) Uiso 1 1 d . . .
C2A C -0.1063(7) -0.2073(8) 0.0500(5) 0.036(2) Uiso 1 1 d . . .
C2B1 C -0.1531(7) -0.0997(8) 0.0775(5) 0.039(3) Uiso 1 1 d . . .
C2B2 C 0.0052(7) -0.2081(8) 0.0761(5) 0.038(2) Uiso 1 1 d . . .
C2C1 C 0.0464(7) -0.2917(9) 0.1220(5) 0.048(3) Uiso 1 1 d . . .
H2C1 H 0.0068 -0.3479 0.1367 0.058 Uiso 1 1 calc R . .
C2D1 C -0.2701(9) -0.0042(11) 0.1368(6) 0.071(3) Uiso 1 1 d . . .
H2D1 H -0.3273 -0.0038 0.1594 0.085 Uiso 1 1 calc R . .
C2C2 C -0.2356(7) -0.1026(9) 0.1113(6) 0.048(3) Uiso 1 1 d . . .
H2C2 H -0.2683 -0.1689 0.1172 0.057 Uiso 1 1 calc R . .
C2E1 C -0.2199(9) 0.0935(11) 0.1290(7) 0.068(4) Uiso 1 1 d . . .
H2E1 H -0.2389 0.1596 0.1488 0.082 Uiso 1 1 calc R . .
C2D2 C 0.1449(8) -0.2901(9) 0.1452(6) 0.057(3) Uiso 1 1 d . . .
H2D2 H 0.1730 -0.3456 0.1753 0.069 Uiso 1 1 calc R . .
C2F1 C -0.1417(8) 0.0876(10) 0.0908(6) 0.054(3) Uiso 1 1 d . . .
H2F1 H -0.1093 0.1531 0.0823 0.065 Uiso 1 1 calc R . .
C2E2 C 0.2003(9) -0.2082(9) 0.1243(6) 0.058(3) Uiso 1 1 d . . .
H2E2 H 0.2676 -0.2066 0.1389 0.070 Uiso 1 1 calc R . .
N2G1 N -0.1075(5) -0.0070(7) 0.0641(4) 0.0391(18) Uiso 1 1 d . . .
N2G2 N 0.0609(6) -0.1233(7) 0.0572(4) 0.046(2) Uiso 1 1 d . . .
C2F2 C 0.1571(8) -0.1262(9) 0.0809(6) 0.053(3) Uiso 1 1 d . . .
H2F2 H 0.1968 -0.0693 0.0673 0.064 Uiso 1 1 calc R . .
N3 N -0.2078(6) -0.2377(6) -0.0640(4) 0.041(2) Uiso 1 1 d . . .
H3 H -0.2529 -0.2549 -0.0374 0.050 Uiso 1 1 calc R . .
C3A C -0.2279(8) -0.2527(9) -0.1424(6) 0.053(3) Uiso 1 1 d . . .
C3 C -0.2045(9) -0.1455(10) -0.1777(7) 0.060(3) Uiso 1 1 d . . .
O3 O -0.2457(6) -0.0609(8) -0.1664(5) 0.079(3) Uiso 1 1 d . . .
C3B1 C -0.3369(9) -0.2751(11) -0.1609(7) 0.076(4) Uiso 1 1 d . . .
H3B4 H -0.3490 -0.3004 -0.2098 0.114 Uiso 1 1 calc R . .
H3B5 H -0.3732 -0.2084 -0.1554 0.114 Uiso 1 1 calc R . .
H3B6 H -0.3574 -0.3308 -0.1292 0.114 Uiso 1 1 calc R . .
C3B2 C -0.1683(10) -0.3499(11) -0.1670(7) 0.079(4) Uiso 1 1 d . . .
H3B1 H -0.0993 -0.3347 -0.1561 0.119 Uiso 1 1 calc R . .
H3B2 H -0.1836 -0.3600 -0.2180 0.119 Uiso 1 1 calc R . .
H3B3 H -0.1845 -0.4158 -0.1424 0.119 Uiso 1 1 calc R . .
C4 C -0.1132(11) -0.0551(12) -0.2589(8) 0.101(5) Uiso 1 1 d . . .
H4A H -0.1696 -0.0210 -0.2854 0.151 Uiso 1 1 calc R . .
H4B H -0.0651 -0.0715 -0.2910 0.151 Uiso 1 1 calc R . .
H4C H -0.0852 -0.0056 -0.2219 0.151 Uiso 1 1 calc R . .
O4 O -0.1424(6) -0.1544(7) -0.2270(5) 0.073(2) Uiso 1 1 d . . .
O5 O -0.3401(5) -0.3892(6) -0.0015(4) 0.063(2) Uiso 1 1 d . . .
C5 C -0.3502(8) -0.4259(9) 0.0553(6) 0.054(3) Uiso 1 1 d . . .
O6 O -0.4360(6) -0.4276(7) 0.0853(4) 0.074(2) Uiso 1 1 d . . .
C6 C -0.5163(10) -0.3710(11) 0.0458(7) 0.080(4) Uiso 1 1 d . . .
H6A H -0.5771 -0.4099 0.0509 0.097 Uiso 1 1 calc R . .
H6B H -0.5070 -0.3700 -0.0049 0.097 Uiso 1 1 calc R . .
C7 C -0.5233(8) -0.2552(10) 0.0723(6) 0.059(3) Uiso 1 1 d . . .
C8 C -0.5647(11) -0.1762(13) 0.0257(9) 0.091(4) Uiso 1 1 d . . .
H8 H -0.5839 -0.1949 -0.0221 0.109 Uiso 1 1 calc R . .
C9 C -0.5785(13) -0.0670(16) 0.0491(10) 0.125(6) Uiso 1 1 d . . .
H9 H -0.6068 -0.0121 0.0186 0.150 Uiso 1 1 calc R . .
C10 C -0.5469(11) -0.0484(14) 0.1202(9) 0.101(5) Uiso 1 1 d . . .
H10 H -0.5537 0.0233 0.1369 0.122 Uiso 1 1 calc R . .
C11 C -0.5094(12) -0.1183(14) 0.1659(10) 0.106(5) Uiso 1 1 d . . .
H11 H -0.4923 -0.0982 0.2137 0.127 Uiso 1 1 calc R . .
C12 C -0.4943(10) -0.2271(13) 0.1426(8) 0.090(4) Uiso 1 1 d . . .
H12 H -0.4649 -0.2793 0.1747 0.108 Uiso 1 1 calc R . .
Cl2 Cl -0.1177(11) -0.2143(13) 0.2797(8) 0.0738(14) Uani 0.60 1 d PD . 
.
O7 O -0.0493(13) -0.1667(15) 0.2382(11) 0.100(5) Uiso 0.60 1 d PD . .
O8 O -0.1553(15) -0.3020(14) 0.2326(10) 0.109(6) Uiso 0.60 1 d PD . .
O9 O -0.1980(11) -0.1483(13) 0.2898(9) 0.104(5) Uiso 0.60 1 d PD . .
O10 O -0.0763(13) -0.2550(16) 0.3468(9) 0.115(6) Uiso 0.60 1 d PD . .
Cl2D Cl -0.1187(17) -0.2231(19) 0.2769(12) 0.0738(14) Uani 0.40 1 d PD 
. .
O7D O -0.070(2) -0.134(2) 0.2471(16) 0.100(5) Uiso 0.40 1 d PD . .
O8D O -0.2032(16) -0.265(2) 0.2336(11) 0.087(8) Uiso 0.40 1 d PD . .
O9D O -0.1399(19) -0.189(2) 0.3454(12) 0.103(8) Uiso 0.40 1 d PD . .
O10D O -0.056(2) -0.317(2) 0.2918(17) 0.144(11) Uiso 0.40 1 d PD . .

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 0.0483(10) 0.0392(10) 0.0451(11) 0.0014(11) 0.0072(8) -0.0073(10)
Cl2 0.070(2) 0.093(4) 0.059(2) 0.003(3) 0.0114(17) -0.007(2)
Cl2D 0.070(2) 0.093(4) 0.059(2) 0.003(3) 0.0114(17) -0.007(2)

_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 N2G2 1.964(9) . ?
Cu1 N2G2 1.964(9) 3 ?
Cu1 N2G1 2.001(7) . ?
Cu1 N2G1 2.001(7) 3 ?
Cu1 O2 2.335(7) . ?
Cu1 O2 2.335(7) 3 ?
N1 C5 1.344(13) . ?
N1 C1A 1.465(12) . ?
C1A C1 1.507(14) . ?
C1A C1B2 1.512(15) . ?
C1A C1B1 1.547(15) . ?
O1 C1 1.218(10) . ?
C1 N2 1.363(12) . ?
N2 C2A 1.425(11) . ?
O2 C2 1.228(10) . ?
C2 N3 1.300(12) . ?
C2 C2A 1.549(13) . ?
C2A C2B2 1.547(13) . ?
C2A C2B1 1.563(13) . ?
C2B1 N2G1 1.321(11) . ?
C2B1 C2C2 1.356(12) . ?
C2B2 N2G2 1.348(12) . ?
C2B2 C2C1 1.402(13) . ?
C2C1 C2D2 1.368(14) . ?
C2D1 C2E1 1.382(16) . ?
C2D1 C2C2 1.385(15) . ?
C2E1 C2F1 1.354(14) . ?
C2D2 C2E2 1.333(14) . ?
C2F1 N2G1 1.354(12) . ?
C2E2 C2F2 1.371(14) . ?
N2G2 C2F2 1.339(13) . ?
N3 C3A 1.471(13) . ?
C3A C3 1.507(15) . ?
C3A C3B1 1.515(16) . ?
C3A C3B2 1.531(16) . ?
C3 O3 1.198(13) . ?
C3 O4 1.327(13) . ?
C4 O4 1.418(15) . ?
O5 C5 1.175(12) . ?
C5 O6 1.357(12) . ?
O6 C6 1.427(14) . ?
C6 C7 1.493(16) . ?
C7 C8 1.371(17) . ?
C7 C12 1.372(17) . ?
C8 C9 1.41(2) . ?
C9 C10 1.37(2) . ?
C10 C11 1.27(2) . ?
C11 C12 1.408(19) . ?
Cl2 O7D 1.36(3) . ?
Cl2 O9D 1.33(3) . ?
Cl2 O9 1.388(15) . ?
Cl2 O7 1.405(14) . ?
Cl2 O10 1.405(15) . ?
Cl2 O8 1.436(15) . ?
Cl2 O8D 1.50(3) . ?
Cl2 O10D 1.50(3) . ?
O7 O7D 0.53(4) . ?
O7 Cl2D 1.43(3) . ?
O8 O8D 0.80(3) . ?
O8 Cl2D 1.32(3) . ?
O8 O10D 1.66(3) . ?
O9 O9D 1.33(3) . ?
O9 Cl2D 1.45(3) . ?
O9 O8D 1.75(3) . ?
O10 O9D 1.18(3) . ?
O10 O10D 1.33(3) . ?
O10 Cl2D 1.42(3) . ?
Cl2D O10D 1.432(18) . ?
Cl2D O8D 1.425(17) . ?
Cl2D O9D 1.406(17) . ?
Cl2D O7D 1.416(17) . ?

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
N2G2 Cu1 N2G2 180.0(7) . 3 ?
N2G2 Cu1 N2G1 86.4(3) . . ?
N2G2 Cu1 N2G1 93.6(3) 3 . ?
N2G2 Cu1 N2G1 93.6(3) . 3 ?
N2G2 Cu1 N2G1 86.4(3) 3 3 ?
N2G1 Cu1 N2G1 180.0(6) . 3 ?
N2G2 Cu1 O2 79.6(3) . . ?
N2G2 Cu1 O2 100.4(3) 3 . ?
N2G1 Cu1 O2 91.2(3) . . ?
N2G1 Cu1 O2 88.8(3) 3 . ?
N2G2 Cu1 O2 100.4(3) . 3 ?
N2G2 Cu1 O2 79.6(3) 3 3 ?
N2G1 Cu1 O2 88.8(3) . 3 ?
N2G1 Cu1 O2 91.2(3) 3 3 ?
O2 Cu1 O2 180.0(5) . 3 ?
C5 N1 C1A 120.4(9) . . ?
N1 C1A C1 110.5(9) . . ?
N1 C1A C1B2 110.9(9) . . ?
C1 C1A C1B2 109.4(8) . . ?
N1 C1A C1B1 106.1(8) . . ?
C1 C1A C1B1 108.6(9) . . ?
C1B2 C1A C1B1 111.3(10) . . ?
O1 C1 N2 120.3(9) . . ?
O1 C1 C1A 122.3(9) . . ?
N2 C1 C1A 117.3(8) . . ?
C1 N2 C2A 120.7(8) . . ?
C2 O2 Cu1 109.4(6) . . ?
O2 C2 N3 121.7(10) . . ?
O2 C2 C2A 120.9(9) . . ?
N3 C2 C2A 117.1(8) . . ?
N2 C2A C2 110.2(8) . . ?
N2 C2A C2B2 111.2(8) . . ?
C2 C2A C2B2 110.9(7) . . ?
N2 C2A C2B1 110.6(7) . . ?
C2 C2A C2B1 104.6(7) . . ?
C2B2 C2A C2B1 109.1(8) . . ?
N2G1 C2B1 C2C2 123.1(9) . . ?
N2G1 C2B1 C2A 115.2(8) . . ?
C2C2 C2B1 C2A 121.7(9) . . ?
N2G2 C2B2 C2C1 120.6(9) . . ?
N2G2 C2B2 C2A 118.6(8) . . ?
C2C1 C2B2 C2A 120.6(9) . . ?
C2D2 C2C1 C2B2 119.8(10) . . ?
C2E1 C2D1 C2C2 120.4(11) . . ?
C2B1 C2C2 C2D1 118.2(10) . . ?
C2F1 C2E1 C2D1 116.2(12) . . ?
C2E2 C2D2 C2C1 119.2(11) . . ?
C2E1 C2F1 N2G1 124.5(11) . . ?
C2D2 C2E2 C2F2 119.4(11) . . ?
C2B1 N2G1 C2F1 117.2(8) . . ?
C2B1 N2G1 Cu1 123.0(7) . . ?
C2F1 N2G1 Cu1 119.5(7) . . ?
C2F2 N2G2 C2B2 117.1(9) . . ?
C2F2 N2G2 Cu1 122.7(7) . . ?
C2B2 N2G2 Cu1 120.2(7) . . ?
N2G2 C2F2 C2E2 123.7(11) . . ?
C2 N3 C3A 122.7(8) . . ?
N3 C3A C3 107.8(9) . . ?
N3 C3A C3B1 108.4(9) . . ?
C3 C3A C3B1 107.8(10) . . ?
N3 C3A C3B2 110.5(9) . . ?
C3 C3A C3B2 112.5(9) . . ?
C3B1 C3A C3B2 109.8(10) . . ?
O3 C3 O4 122.9(11) . . ?
O3 C3 C3A 122.1(11) . . ?
O4 C3 C3A 114.8(10) . . ?
C3 O4 C4 117.2(10) . . ?
O5 C5 N1 126.5(11) . . ?
O5 C5 O6 125.2(11) . . ?
N1 C5 O6 108.3(10) . . ?
C5 O6 C6 115.4(9) . . ?
O6 C6 C7 110.7(11) . . ?
C8 C7 C12 119.3(13) . . ?
C8 C7 C6 118.7(12) . . ?
C12 C7 C6 121.9(12) . . ?
C7 C8 C9 121.1(16) . . ?
C10 C9 C8 114.6(18) . . ?
C11 C10 C9 127.1(19) . . ?
C10 C11 C12 118.6(17) . . ?
C7 C12 C11 119.4(15) . . ?
O7D Cl2 O9D 115(2) . . ?
O7D Cl2 O9 94.3(18) . . ?
O9D Cl2 O9 58.4(13) . . ?
O7D Cl2 O7 22.0(16) . . ?
O9D Cl2 O7 130.5(18) . . ?
O9 Cl2 O7 115.2(14) . . ?
O7D Cl2 O10 119(2) . . ?
O9D Cl2 O10 50.9(13) . . ?
O9 Cl2 O10 108.9(14) . . ?
O7 Cl2 O10 114.3(14) . . ?
O7D Cl2 O8 114.4(19) . . ?
O9D Cl2 O8 129.1(18) . . ?
O9 Cl2 O8 105.9(14) . . ?
O7 Cl2 O8 100.3(13) . . ?
O10 Cl2 O8 111.6(15) . . ?
O7D Cl2 O8D 115(2) . . ?
O9D Cl2 O8D 112.1(18) . . ?
O9 Cl2 O8D 74.6(14) . . ?
O7 Cl2 O8D 111.9(16) . . ?
O10 Cl2 O8D 125.3(17) . . ?
O8 Cl2 O8D 31.5(10) . . ?
O7D Cl2 O10D 112(2) . . ?
O9D Cl2 O10D 103.5(19) . . ?
O9 Cl2 O10D 153.1(19) . . ?
O7 Cl2 O10D 91.7(17) . . ?
O10 Cl2 O10D 54.2(14) . . ?
O8 Cl2 O10D 68.5(15) . . ?
O8D Cl2 O10D 97.7(17) . . ?
O7D O7 Cl2 74(4) . . ?
O7D O7 Cl2D 78(3) . . ?
Cl2 O7 Cl2D 4.6(15) . . ?
O8D O8 Cl2D 80(2) . . ?
O8D O8 Cl2 79(2) . . ?
Cl2D O8 Cl2 1.6(16) . . ?
O8D O8 O10D 131(3) . . ?
Cl2D O8 O10D 56.1(12) . . ?
Cl2 O8 O10D 57.7(14) . . ?
Cl2 O9 O9D 58.8(14) . . ?
Cl2 O9 Cl2D 4.0(15) . . ?
O9D O9 Cl2D 60.6(12) . . ?
Cl2 O9 O8D 55.6(12) . . ?
O9D O9 O8D 98.7(15) . . ?
Cl2D O9 O8D 51.8(10) . . ?
O9D O10 O10D 126(2) . . ?
O9D O10 Cl2D 64.7(14) . . ?
O10D O10 Cl2D 62.7(13) . . ?
O9D O10 Cl2 61.5(17) . . ?
O10D O10 Cl2 66.7(16) . . ?
Cl2D O10 Cl2 4.7(15) . . ?
O8 Cl2D O10 118(2) . . ?
O8 Cl2D O10D 73.8(17) . . ?
O10 Cl2D O10D 55.5(15) . . ?
O8 Cl2D O8D 33.5(12) . . ?
O10 Cl2D O8D 130(2) . . ?
O10D Cl2D O8D 104.7(19) . . ?
O8 Cl2D O9D 133(2) . . ?
O10 Cl2D O9D 49.3(13) . . ?
O10D Cl2D O9D 103.7(19) . . ?
O8D Cl2D O9D 112.5(19) . . ?
O8 Cl2D O7D 118(2) . . ?
O10 Cl2D O7D 114(2) . . ?
O10D Cl2D O7D 113(2) . . ?
O8D Cl2D O7D 115.6(19) . . ?
O9D Cl2D O7D 106.8(19) . . ?
O8 Cl2D O7 104.6(19) . . ?
O10 Cl2D O7 111.8(19) . . ?
O10D Cl2D O7 93.7(19) . . ?
O8D Cl2D O7 115(2) . . ?
O9D Cl2D O7 123(2) . . ?
O7D Cl2D O7 21.4(16) . . ?
O8 Cl2D O9 108.4(18) . . ?
O10 Cl2D O9 104.6(17) . . ?
O10D Cl2D O9 154(2) . . ?
O8D Cl2D O9 75.0(15) . . ?
O9D Cl2D O9 55.4(14) . . ?
O7D Cl2D O9 89.0(18) . . ?
O7 Cl2D O9 109.7(19) . . ?
O7 O7D Cl2 84(4) . . ?
O7 O7D Cl2D 81(4) . . ?
Cl2 O7D Cl2D 4.2(15) . . ?
O8 O8D Cl2D 66(2) . . ?
O8 O8D Cl2 70(2) . . ?
Cl2D O8D Cl2 3.5(15) . . ?
O8 O8D O9 119(2) . . ?
Cl2D O8D O9 53.2(13) . . ?
Cl2 O8D O9 49.8(9) . . ?
O10 O9D Cl2 67.6(14) . . ?
O10 O9D O9 130(2) . . ?
Cl2 O9D O9 62.8(13) . . ?
O10 O9D Cl2D 66.0(17) . . ?
Cl2 O9D Cl2D 3.9(16) . . ?
O9 O9D Cl2D 64.1(16) . . ?
O10 O10D Cl2D 61.8(16) . . ?
O10 O10D Cl2 59.1(12) . . ?
Cl2D O10D Cl2 3.6(14) . . ?
O10 O10D O8 103.3(17) . . ?
Cl2D O10D O8 50.1(14) . . ?
Cl2 O10D O8 53.8(10) . . ?

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
C5 N1 C1A C1 56.0(12) . . . . ?
C5 N1 C1A C1B2 -65.4(13) . . . . ?
C5 N1 C1A C1B1 173.5(9) . . . . ?
N1 C1A C1 O1 -147.2(10) . . . . ?
C1B2 C1A C1 O1 -24.9(14) . . . . ?
C1B1 C1A C1 O1 96.8(12) . . . . ?
N1 C1A C1 N2 33.6(12) . . . . ?
C1B2 C1A C1 N2 155.9(9) . . . . ?
C1B1 C1A C1 N2 -82.4(11) . . . . ?
O1 C1 N2 C2A -3.6(14) . . . . ?
C1A C1 N2 C2A 175.6(8) . . . . ?
N2G2 Cu1 O2 C2 68.9(7) . . . . ?
N2G2 Cu1 O2 C2 -111.1(7) 3 . . . ?
N2G1 Cu1 O2 C2 -17.2(7) . . . . ?
N2G1 Cu1 O2 C2 162.8(7) 3 . . . ?
O2 Cu1 O2 C2 -158(56) 3 . . . ?
Cu1 O2 C2 N3 139.5(8) . . . . ?
Cu1 O2 C2 C2A -33.9(10) . . . . ?
C1 N2 C2A C2 52.8(11) . . . . ?
C1 N2 C2A C2B2 -70.7(11) . . . . ?
C1 N2 C2A C2B1 167.9(9) . . . . ?
O2 C2 C2A N2 -154.6(9) . . . . ?
N3 C2 C2A N2 31.7(11) . . . . ?
O2 C2 C2A C2B2 -30.9(12) . . . . ?
N3 C2 C2A C2B2 155.3(9) . . . . ?
O2 C2 C2A C2B1 86.5(10) . . . . ?
N3 C2 C2A C2B1 -87.2(10) . . . . ?
N2 C2A C2B1 N2G1 173.1(8) . . . . ?
C2 C2A C2B1 N2G1 -68.2(10) . . . . ?
C2B2 C2A C2B1 N2G1 50.5(11) . . . . ?
N2 C2A C2B1 C2C2 -8.1(13) . . . . ?
C2 C2A C2B1 C2C2 110.5(10) . . . . ?
C2B2 C2A C2B1 C2C2 -130.7(10) . . . . ?
N2 C2A C2B2 N2G2 179.7(8) . . . . ?
C2 C2A C2B2 N2G2 56.7(11) . . . . ?
C2B1 C2A C2B2 N2G2 -58.0(10) . . . . ?
N2 C2A C2B2 C2C1 -4.1(12) . . . . ?
C2 C2A C2B2 C2C1 -127.2(9) . . . . ?
C2B1 C2A C2B2 C2C1 118.1(10) . . . . ?
N2G2 C2B2 C2C1 C2D2 -3.1(15) . . . . ?
C2A C2B2 C2C1 C2D2 -179.2(9) . . . . ?
N2G1 C2B1 C2C2 C2D1 -4.1(16) . . . . ?
C2A C2B1 C2C2 C2D1 177.2(10) . . . . ?
C2E1 C2D1 C2C2 C2B1 -1.3(17) . . . . ?
C2C2 C2D1 C2E1 C2F1 4.9(18) . . . . ?
C2B2 C2C1 C2D2 C2E2 0.7(16) . . . . ?
C2D1 C2E1 C2F1 N2G1 -3.8(18) . . . . ?
C2C1 C2D2 C2E2 C2F2 1.1(17) . . . . ?
C2C2 C2B1 N2G1 C2F1 5.2(14) . . . . ?
C2A C2B1 N2G1 C2F1 -176.0(9) . . . . ?
C2C2 C2B1 N2G1 Cu1 -169.3(8) . . . . ?
C2A C2B1 N2G1 Cu1 9.5(12) . . . . ?
C2E1 C2F1 N2G1 C2B1 -1.1(15) . . . . ?
C2E1 C2F1 N2G1 Cu1 173.6(9) . . . . ?
N2G2 Cu1 N2G1 C2B1 -50.4(8) . . . . ?
N2G2 Cu1 N2G1 C2B1 129.6(8) 3 . . . ?
N2G1 Cu1 N2G1 C2B1 79(7) 3 . . . ?
O2 Cu1 N2G1 C2B1 29.0(8) . . . . ?
O2 Cu1 N2G1 C2B1 -151.0(8) 3 . . . ?
N2G2 Cu1 N2G1 C2F1 135.2(8) . . . . ?
N2G2 Cu1 N2G1 C2F1 -44.8(8) 3 . . . ?
N2G1 Cu1 N2G1 C2F1 -96(7) 3 . . . ?
O2 Cu1 N2G1 C2F1 -145.3(7) . . . . ?
O2 Cu1 N2G1 C2F1 34.7(7) 3 . . . ?
C2C1 C2B2 N2G2 C2F2 3.5(14) . . . . ?
C2A C2B2 N2G2 C2F2 179.7(9) . . . . ?
C2C1 C2B2 N2G2 Cu1 -174.4(7) . . . . ?
C2A C2B2 N2G2 Cu1 1.7(11) . . . . ?
N2G2 Cu1 N2G2 C2F2 -83(94) 3 . . . ?
N2G1 Cu1 N2G2 C2F2 -135.0(8) . . . . ?
N2G1 Cu1 N2G2 C2F2 45.0(8) 3 . . . ?
O2 Cu1 N2G2 C2F2 133.1(8) . . . . ?
O2 Cu1 N2G2 C2F2 -46.9(8) 3 . . . ?
N2G2 Cu1 N2G2 C2B2 95(93) 3 . . . ?
N2G1 Cu1 N2G2 C2B2 42.8(7) . . . . ?
N2G1 Cu1 N2G2 C2B2 -137.2(7) 3 . . . ?
O2 Cu1 N2G2 C2B2 -49.1(7) . . . . ?
O2 Cu1 N2G2 C2B2 130.9(7) 3 . . . ?
C2B2 N2G2 C2F2 C2E2 -1.7(15) . . . . ?
Cu1 N2G2 C2F2 C2E2 176.2(8) . . . . ?
C2D2 C2E2 C2F2 N2G2 -0.7(17) . . . . ?
O2 C2 N3 C3A 17.0(15) . . . . ?
C2A C2 N3 C3A -169.3(8) . . . . ?
C2 N3 C3A C3 -51.8(12) . . . . ?
C2 N3 C3A C3B1 -168.2(9) . . . . ?
C2 N3 C3A C3B2 71.5(12) . . . . ?
N3 C3A C3 O3 -59.8(15) . . . . ?
C3B1 C3A C3 O3 57.0(15) . . . . ?
C3B2 C3A C3 O3 178.2(12) . . . . ?
N3 C3A C3 O4 126.3(10) . . . . ?
C3B1 C3A C3 O4 -116.9(11) . . . . ?
C3B2 C3A C3 O4 4.3(15) . . . . ?
O3 C3 O4 C4 9.8(18) . . . . ?
C3A C3 O4 C4 -176.3(11) . . . . ?
C1A N1 C5 O5 -14.7(17) . . . . ?
C1A N1 C5 O6 166.6(9) . . . . ?
O5 C5 O6 C6 -5.8(17) . . . . ?
N1 C5 O6 C6 172.9(9) . . . . ?
C5 O6 C6 C7 -94.2(12) . . . . ?
O6 C6 C7 C8 153.1(11) . . . . ?
O6 C6 C7 C12 -30.3(16) . . . . ?
C12 C7 C8 C9 0(2) . . . . ?
C6 C7 C8 C9 176.2(13) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
C6 C7 C12 C11 -175.3(13) . . . . ?
C10 C11 C12 C7 -2(2) . . . . ?
O9D Cl2 O7 O7D -50(6) . . . . ?
O9 Cl2 O7 O7D 19(5) . . . . ?
O10 Cl2 O7 O7D -108(5) . . . . ?
O8 Cl2 O7 O7D 132(5) . . . . ?
O8D Cl2 O7 O7D 102(5) . . . . ?
O10D Cl2 O7 O7D -159(5) . . . . ?
O7D Cl2 O7 Cl2D -151(20) . . . . ?
O9D Cl2 O7 Cl2D 159(20) . . . . ?
O9 Cl2 O7 Cl2D -132(19) . . . . ?
O10 Cl2 O7 Cl2D 101(19) . . . . ?
O8 Cl2 O7 Cl2D -19(18) . . . . ?
O8D Cl2 O7 Cl2D -49(18) . . . . ?
O10D Cl2 O7 Cl2D 50(18) . . . . ?
O7D Cl2 O8 O8D -98(3) . . . . ?
O9D Cl2 O8 O8D 66(3) . . . . ?
O9 Cl2 O8 O8D 5(3) . . . . ?
O7 Cl2 O8 O8D -116(3) . . . . ?
O10 Cl2 O8 O8D 123(3) . . . . ?
O10D Cl2 O8 O8D 157(3) . . . . ?
O7D Cl2 O8 Cl2D 109(61) . . . . ?
O9D Cl2 O8 Cl2D -86(61) . . . . ?
O9 Cl2 O8 Cl2D -148(62) . . . . ?
O7 Cl2 O8 Cl2D 92(61) . . . . ?
O10 Cl2 O8 Cl2D -30(60) . . . . ?
O8D Cl2 O8 Cl2D -153(61) . . . . ?
O10D Cl2 O8 Cl2D 4(60) . . . . ?
O7D Cl2 O8 O10D 105(2) . . . . ?
O9D Cl2 O8 O10D -90(3) . . . . ?
O9 Cl2 O8 O10D -152.2(19) . . . . ?
O7 Cl2 O8 O10D 87.7(17) . . . . ?
O10 Cl2 O8 O10D -33.7(16) . . . . ?
O8D Cl2 O8 O10D -157(3) . . . . ?
O7D Cl2 O9 O9D -117(2) . . . . ?
O7 Cl2 O9 O9D -124(2) . . . . ?
O10 Cl2 O9 O9D 6.3(17) . . . . ?
O8 Cl2 O9 O9D 126.5(19) . . . . ?
O8D Cl2 O9 O9D 129.0(18) . . . . ?
O10D Cl2 O9 O9D 53(4) . . . . ?
O7D Cl2 O9 Cl2D 128(23) . . . . ?
O9D Cl2 O9 Cl2D -115(23) . . . . ?
O7 Cl2 O9 Cl2D 121(23) . . . . ?
O10 Cl2 O9 Cl2D -109(23) . . . . ?
O8 Cl2 O9 Cl2D 11(22) . . . . ?
O8D Cl2 O9 Cl2D 14(22) . . . . ?
O10D Cl2 O9 Cl2D -63(22) . . . . ?
O7D Cl2 O9 O8D 114.4(19) . . . . ?
O9D Cl2 O9 O8D -129.0(18) . . . . ?
O7 Cl2 O9 O8D 107.4(18) . . . . ?
O10 Cl2 O9 O8D -122.7(18) . . . . ?
O8 Cl2 O9 O8D -2.5(14) . . . . ?
O10D Cl2 O9 O8D -76(4) . . . . ?
O7D Cl2 O10 O9D 99(2) . . . . ?
O9 Cl2 O10 O9D -6.9(18) . . . . ?
O7 Cl2 O10 O9D 124(2) . . . . ?
O8 Cl2 O10 O9D -124(2) . . . . ?
O8D Cl2 O10 O9D -91(2) . . . . ?
O10D Cl2 O10 O9D -163(2) . . . . ?
O7D Cl2 O10 O10D -97(2) . . . . ?
O9D Cl2 O10 O10D 163(2) . . . . ?
O9 Cl2 O10 O10D 156(2) . . . . ?
O7 Cl2 O10 O10D -73(2) . . . . ?
O8 Cl2 O10 O10D 39.6(19) . . . . ?
O8D Cl2 O10 O10D 72(2) . . . . ?
O7D Cl2 O10 Cl2D -128(20) . . . . ?
O9D Cl2 O10 Cl2D 133(19) . . . . ?
O9 Cl2 O10 Cl2D 126(19) . . . . ?
O7 Cl2 O10 Cl2D -104(19) . . . . ?
O8 Cl2 O10 Cl2D 9(18) . . . . ?
O8D Cl2 O10 Cl2D 41(18) . . . . ?
O10D Cl2 O10 Cl2D -31(18) . . . . ?
O8D O8 Cl2D O10 122(3) . . . . ?
Cl2 O8 Cl2D O10 149(62) . . . . ?
O10D O8 Cl2D O10 -35.0(19) . . . . ?
O8D O8 Cl2D O10D 157(3) . . . . ?
Cl2 O8 Cl2D O10D -176(100) . . . . ?
Cl2 O8 Cl2D O8D 27(61) . . . . ?
O10D O8 Cl2D O8D -157(3) . . . . ?
O8D O8 Cl2D O9D 63(4) . . . . ?
Cl2 O8 Cl2D O9D 90(61) . . . . ?
O10D O8 Cl2D O9D -94(3) . . . . ?
O8D O8 Cl2D O7D -95(3) . . . . ?
Cl2 O8 Cl2D O7D -68(60) . . . . ?
O10D O8 Cl2D O7D 108(2) . . . . ?
O8D O8 Cl2D O7 -113(3) . . . . ?
Cl2 O8 Cl2D O7 -86(61) . . . . ?
O10D O8 Cl2D O7 90(2) . . . . ?
O8D O8 Cl2D O9 4(3) . . . . ?
Cl2 O8 Cl2D O9 31(60) . . . . ?
O10D O8 Cl2D O9 -153(2) . . . . ?
O9D O10 Cl2D O8 -124(2) . . . . ?
O10D O10 Cl2D O8 42(2) . . . . ?
Cl2 O10 Cl2D O8 -170(20) . . . . ?
O9D O10 Cl2D O10D -166(2) . . . . ?
Cl2 O10 Cl2D O10D 148(19) . . . . ?
O9D O10 Cl2D O8D -86(3) . . . . ?
O10D O10 Cl2D O8D 80(3) . . . . ?
Cl2 O10 Cl2D O8D -132(20) . . . . ?
O10D O10 Cl2D O9D 166(2) . . . . ?
Cl2 O10 Cl2D O9D -46(19) . . . . ?
O9D O10 Cl2D O7D 92(2) . . . . ?
O10D O10 Cl2D O7D -102(2) . . . . ?
Cl2 O10 Cl2D O7D 46(18) . . . . ?
O9D O10 Cl2D O7 115(2) . . . . ?
O10D O10 Cl2D O7 -79(2) . . . . ?
Cl2 O10 Cl2D O7 69(18) . . . . ?
O9D O10 Cl2D O9 -4(2) . . . . ?
O10D O10 Cl2D O9 162(2) . . . . ?
Cl2 O10 Cl2D O9 -49(18) . . . . ?
O7D O7 Cl2D O8 131(5) . . . . ?
Cl2 O7 Cl2D O8 159(20) . . . . ?
O7D O7 Cl2D O10 -101(5) . . . . ?
Cl2 O7 Cl2D O10 -72(18) . . . . ?
O7D O7 Cl2D O10D -155(5) . . . . ?
Cl2 O7 Cl2D O10D -126(19) . . . . ?
O7D O7 Cl2D O8D 97(5) . . . . ?
Cl2 O7 Cl2D O8D 125(20) . . . . ?
O7D O7 Cl2D O9D -46(6) . . . . ?
Cl2 O7 Cl2D O9D -18(17) . . . . ?
Cl2 O7 Cl2D O7D 29(20) . . . . ?
O7D O7 Cl2D O9 15(6) . . . . ?
Cl2 O7 Cl2D O9 43(18) . . . . ?
Cl2 O9 Cl2D O8 -168(24) . . . . ?
O9D O9 Cl2D O8 130(2) . . . . ?
O8D O9 Cl2D O8 -2.1(17) . . . . ?
Cl2 O9 Cl2D O10 66(22) . . . . ?
O9D O9 Cl2D O10 3.4(18) . . . . ?
O8D O9 Cl2D O10 -128(2) . . . . ?
Cl2 O9 Cl2D O10D 102(24) . . . . ?
O9D O9 Cl2D O10D 39(5) . . . . ?
O8D O9 Cl2D O10D -93(5) . . . . ?
Cl2 O9 Cl2D O8D -166(23) . . . . ?
O9D O9 Cl2D O8D 131.8(18) . . . . ?
Cl2 O9 Cl2D O9D 63(23) . . . . ?
O8D O9 Cl2D O9D -131.8(18) . . . . ?
Cl2 O9 Cl2D O7D -49(22) . . . . ?
O9D O9 Cl2D O7D -111.3(19) . . . . ?
O8D O9 Cl2D O7D 116.9(18) . . . . ?
Cl2 O9 Cl2D O7 -54(22) . . . . ?
O9D O9 Cl2D O7 -117(2) . . . . ?
O8D O9 Cl2D O7 112(2) . . . . ?
Cl2D O7 O7D Cl2 2.3(16) . . . . ?
Cl2 O7 O7D Cl2D -2.3(16) . . . . ?
O9D Cl2 O7D O7 140(5) . . . . ?
O9 Cl2 O7D O7 -163(5) . . . . ?
O10 Cl2 O7D O7 83(5) . . . . ?
O8 Cl2 O7D O7 -53(6) . . . . ?
O8D Cl2 O7D O7 -88(5) . . . . ?
O10D Cl2 O7D O7 22(6) . . . . ?
O9D Cl2 O7D Cl2D 173(23) . . . . ?
O9 Cl2 O7D Cl2D -130(22) . . . . ?
O7 Cl2 O7D Cl2D 33(23) . . . . ?
O10 Cl2 O7D Cl2D 116(22) . . . . ?
O8 Cl2 O7D Cl2D -20(21) . . . . ?
O8D Cl2 O7D Cl2D -55(21) . . . . ?
O10D Cl2 O7D Cl2D 56(21) . . . . ?
O8 Cl2D O7D O7 -56(6) . . . . ?
O10 Cl2D O7D O7 88(5) . . . . ?
O10D Cl2D O7D O7 27(6) . . . . ?
O8D Cl2D O7D O7 -93(5) . . . . ?
O9D Cl2D O7D O7 141(5) . . . . ?
O9 Cl2D O7D O7 -166(5) . . . . ?
O8 Cl2D O7D Cl2 158(23) . . . . ?
O10 Cl2D O7D Cl2 -58(21) . . . . ?
O10D Cl2D O7D Cl2 -119(22) . . . . ?
O8D Cl2D O7D Cl2 120(22) . . . . ?
O9D Cl2D O7D Cl2 -6(21) . . . . ?
O7 Cl2D O7D Cl2 -146(23) . . . . ?
O9 Cl2D O7D Cl2 47(21) . . . . ?
Cl2 O8 O8D Cl2D -0.7(17) . . . . ?
O10D O8 O8D Cl2D 26(3) . . . . ?
Cl2D O8 O8D Cl2 0.7(17) . . . . ?
O10D O8 O8D Cl2 26(3) . . . . ?
Cl2D O8 O8D O9 -3(3) . . . . ?
Cl2 O8 O8D O9 -4(2) . . . . ?
O10D O8 O8D O9 22(5) . . . . ?
O10 Cl2D O8D O8 -80(3) . . . . ?
O10D Cl2D O8D O8 -23(3) . . . . ?
O9D Cl2D O8D O8 -135(3) . . . . ?
O7D Cl2D O8D O8 102(3) . . . . ?
O7 Cl2D O8D O8 78(3) . . . . ?
O9 Cl2D O8D O8 -176(3) . . . . ?
O8 Cl2D O8D Cl2 -169(26) . . . . ?
O10 Cl2D O8D Cl2 112(26) . . . . ?
O10D Cl2D O8D Cl2 169(26) . . . . ?
O9D Cl2D O8D Cl2 57(24) . . . . ?
O7D Cl2D O8D Cl2 -67(25) . . . . ?
O7 Cl2D O8D Cl2 -90(25) . . . . ?
O9 Cl2D O8D Cl2 15(24) . . . . ?
O8 Cl2D O8D O9 176(3) . . . . ?
O10 Cl2D O8D O9 97(3) . . . . ?
O10D Cl2D O8D O9 154(2) . . . . ?
O9D Cl2D O8D O9 41.6(16) . . . . ?
O7D Cl2D O8D O9 -81(2) . . . . ?
O7 Cl2D O8D O9 -105(2) . . . . ?
O7D Cl2 O8D O8 97(3) . . . . ?
O9D Cl2 O8D O8 -130(3) . . . . ?
O9 Cl2 O8D O8 -175(3) . . . . ?
O7 Cl2 O8D O8 73(3) . . . . ?
O10 Cl2 O8D O8 -73(3) . . . . ?
O10D Cl2 O8D O8 -22(3) . . . . ?
O7D Cl2 O8D Cl2D 108(25) . . . . ?
O9D Cl2 O8D Cl2D -119(26) . . . . ?
O9 Cl2 O8D Cl2D -164(25) . . . . ?
O7 Cl2 O8D Cl2D 84(25) . . . . ?
O10 Cl2 O8D Cl2D -62(24) . . . . ?
O8 Cl2 O8D Cl2D 11(25) . . . . ?
O10D Cl2 O8D Cl2D -11(24) . . . . ?
O7D Cl2 O8D O9 -88(2) . . . . ?
O9D Cl2 O8D O9 45.6(16) . . . . ?
O7 Cl2 O8D O9 -111.4(16) . . . . ?
O10 Cl2 O8D O9 103(2) . . . . ?
O8 Cl2 O8D O9 175(3) . . . . ?
O10D Cl2 O8D O9 153.7(18) . . . . ?
Cl2 O9 O8D O8 5(3) . . . . ?
O9D O9 O8D O8 -37(4) . . . . ?
Cl2D O9 O8D O8 4(3) . . . . ?
Cl2 O9 O8D Cl2D 1(2) . . . . ?
O9D O9 O8D Cl2D -41.1(15) . . . . ?
O9D O9 O8D Cl2 -42.3(17) . . . . ?
Cl2D O9 O8D Cl2 -1(2) . . . . ?
O10D O10 O9D Cl2 -19(3) . . . . ?
Cl2D O10 O9D Cl2 -3.8(17) . . . . ?
O10D O10 O9D O9 -10(5) . . . . ?
Cl2D O10 O9D O9 5(3) . . . . ?
Cl2 O10 O9D O9 9(2) . . . . ?
O10D O10 O9D Cl2D -15(3) . . . . ?
Cl2 O10 O9D Cl2D 3.8(17) . . . . ?
O7D Cl2 O9D O10 -109(2) . . . . ?
O9 Cl2 O9D O10 172(2) . . . . ?
O7 Cl2 O9D O10 -90(2) . . . . ?
O8 Cl2 O9D O10 87(2) . . . . ?
O8D Cl2 O9D O10 118(2) . . . . ?
O10D Cl2 O9D O10 14(2) . . . . ?
O7D Cl2 O9D O9 79(2) . . . . ?
O7 Cl2 O9D O9 98(2) . . . . ?
O10 Cl2 O9D O9 -172(2) . . . . ?
O8 Cl2 O9D O9 -85(2) . . . . ?
O8D Cl2 O9D O9 -54.0(19) . . . . ?
O10D Cl2 O9D O9 -158.3(19) . . . . ?
O7D Cl2 O9D Cl2D -173(24) . . . . ?
O9 Cl2 O9D Cl2D 108(23) . . . . ?
O7 Cl2 O9D Cl2D -155(24) . . . . ?
O10 Cl2 O9D Cl2D -64(23) . . . . ?
O8 Cl2 O9D Cl2D 23(22) . . . . ?
O8D Cl2 O9D Cl2D 54(22) . . . . ?
O10D Cl2 O9D Cl2D -50(23) . . . . ?
Cl2 O9 O9D O10 -9(2) . . . . ?
Cl2D O9 O9D O10 -5(3) . . . . ?
O8D O9 O9D O10 31(3) . . . . ?
Cl2D O9 O9D Cl2 4.1(18) . . . . ?
O8D O9 O9D Cl2 40.5(15) . . . . ?
Cl2 O9 O9D Cl2D -4.1(18) . . . . ?
O8D O9 O9D Cl2D 36.4(13) . . . . ?
O8 Cl2D O9D O10 92(3) . . . . ?
O10D Cl2D O9D O10 12(2) . . . . ?
O8D Cl2D O9D O10 124(2) . . . . ?
O7D Cl2D O9D O10 -108(2) . . . . ?
O7 Cl2D O9D O10 -92(2) . . . . ?
O9 Cl2D O9D O10 176(2) . . . . ?
O8 Cl2D O9D Cl2 -154(25) . . . . ?
O10 Cl2D O9D Cl2 114(23) . . . . ?
O10D Cl2D O9D Cl2 126(24) . . . . ?
O8D Cl2D O9D Cl2 -122(24) . . . . ?
O7D Cl2D O9D Cl2 6(22) . . . . ?
O7 Cl2D O9D Cl2 22(22) . . . . ?
O9 Cl2D O9D Cl2 -70(23) . . . . ?
O8 Cl2D O9D O9 -83(3) . . . . ?
O10 Cl2D O9D O9 -176(2) . . . . ?
O10D Cl2D O9D O9 -164(2) . . . . ?
O8D Cl2D O9D O9 -51.2(19) . . . . ?
O7D Cl2D O9D O9 77(2) . . . . ?
O7 Cl2D O9D O9 93(2) . . . . ?
O9D O10 O10D Cl2D 16(3) . . . . ?
Cl2 O10 O10D Cl2D -2.7(17) . . . . ?
O9D O10 O10D Cl2 18(3) . . . . ?
Cl2D O10 O10D Cl2 2.7(17) . . . . ?
O9D O10 O10D O8 -14(3) . . . . ?
Cl2D O10 O10D O8 -29.1(17) . . . . ?
Cl2 O10 O10D O8 -31.8(14) . . . . ?
O8 Cl2D O10D O10 -142(2) . . . . ?
O8D Cl2D O10D O10 -129(2) . . . . ?
O9D Cl2D O10D O10 -10.9(18) . . . . ?
O7D Cl2D O10D O10 104(2) . . . . ?
O7 Cl2D O10D O10 114(2) . . . . ?
O9 Cl2D O10D O10 -43(5) . . . . ?
O8 Cl2D O10D Cl2 178(100) . . . . ?
O10 Cl2D O10D Cl2 -40(24) . . . . ?
O8D Cl2D O10D Cl2 -169(26) . . . . ?
O9D Cl2D O10D Cl2 -51(24) . . . . ?
O7D Cl2D O10D Cl2 65(24) . . . . ?
O7 Cl2D O10D Cl2 74(24) . . . . ?
O9 Cl2D O10D Cl2 -83(24) . . . . ?
O10 Cl2D O10D O8 142(2) . . . . ?
O8D Cl2D O10D O8 12.9(16) . . . . ?
O9D Cl2D O10D O8 131(2) . . . . ?
O7D Cl2D O10D O8 -114(2) . . . . ?
O7 Cl2D O10D O8 -104.1(19) . . . . ?
O9 Cl2D O10D O8 99(5) . . . . ?
O7D Cl2 O10D O10 111(2) . . . . ?
O9D Cl2 O10D O10 -13(2) . . . . ?
O9 Cl2 O10D O10 -58(4) . . . . ?
O7 Cl2 O10D O10 119.1(16) . . . . ?
O8 Cl2 O10D O10 -140.5(18) . . . . ?
O8D Cl2 O10D O10 -128.5(18) . . . . ?
O7D Cl2 O10D Cl2D -110(25) . . . . ?
O9D Cl2 O10D Cl2D 125(25) . . . . ?
O9 Cl2 O10D Cl2D 81(25) . . . . ?
O7 Cl2 O10D Cl2D -102(25) . . . . ?
O10 Cl2 O10D Cl2D 139(25) . . . . ?
O8 Cl2 O10D Cl2D -2(24) . . . . ?
O8D Cl2 O10D Cl2D 10(24) . . . . ?
O7D Cl2 O10D O8 -109(2) . . . . ?
O9D Cl2 O10D O8 127.1(18) . . . . ?
O9 Cl2 O10D O8 83(4) . . . . ?
O7 Cl2 O10D O8 -100.4(13) . . . . ?
O10 Cl2 O10D O8 140.5(18) . . . . ?
O8D Cl2 O10D O8 12.0(15) . . . . ?
O8D O8 O10D O10 3(5) . . . . ?
Cl2D O8 O10D O10 34(2) . . . . ?
Cl2 O8 O10D O10 34.1(15) . . . . ?
O8D O8 O10D Cl2D -31(4) . . . . ?
Cl2 O8 O10D Cl2D 0.1(19) . . . . ?
O8D O8 O10D Cl2 -31(4) . . . . ?
Cl2D O8 O10D Cl2 -0.1(19) . . . . ?

_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              24.00
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.503
_refine_diff_density_min   -0.342
_refine_diff_density_rms    0.097