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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gs6
_audit_block_doi                 10.5517/ccv34km
_database_code_depnum_ccdc_archive 'CCDC 777590'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c0ce00505c 2011
_audit_update_record             
;
2010-05-18 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;
#TrackingRef '- complex1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Cu2 N4 O7, 8(H2 O)'
_chemical_formula_sum            'C28 H36 Cu2 N4 O15'
_chemical_formula_weight         795.69

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'
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           Monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   7.161(2)
_cell_length_b                   22.009(4)
_cell_length_c                   10.675(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.56(3)
_cell_angle_gamma                90.00
_cell_volume                     1642.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6426
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      29.63

_exptl_crystal_description       Whisker
_exptl_crystal_colour            Green
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  .603
_exptl_absorpt_correction_T_max  0.876
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11140
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         29.63
_reflns_number_total             6426
_reflns_number_gt                4185
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_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   0.021(13)
_chemical_absolute_configuration L
_refine_ls_number_reflns         6426
_refine_ls_number_parameters     442
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.893
_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 0.35602(7) 0.70038(2) 0.96111(6) 0.04713(15) Uani 1 1 d . . .
Cu2 Cu 0.65268(7) 0.61991(2) 0.79227(6) 0.04553(14) Uani 1 1 d . . .
O1 O 0.3816(5) 0.78759(17) 0.9406(4) 0.0554(9) Uani 1 1 d . . .
O1W O 0.8946(4) 0.63111(14) 0.6900(3) 0.0540(9) Uani 1 1 d . . .
H1W1 H 0.9882 0.6561 0.7261 0.081 Uiso 1 1 d R . .
H2W1 H 0.9488 0.6042 0.6472 0.081 Uiso 1 1 d R . .
O2 O 0.3882(5) 0.85057(15) 0.7798(4) 0.0645(9) Uani 1 1 d . . .
O3 O 0.1843(4) 0.70538(18) 0.7986(3) 0.0461(8) Uani 1 1 d . . .
O4 O 0.5799(4) 0.70255(16) 0.7970(3) 0.0468(7) Uani 1 1 d . . .
O5 O 0.4467(4) 0.61308(15) 0.6406(3) 0.0515(8) Uani 1 1 d . . .
O6 O 0.2486(5) 0.67159(16) 0.5007(4) 0.0626(10) Uani 1 1 d . . .
N1 N 0.4917(5) 0.6994(2) 1.1451(4) 0.0469(8) Uani 1 1 d . . .
N2 N 0.3457(5) 0.61031(19) 0.9895(4) 0.0477(10) Uani 1 1 d . . .
N3 N 0.8185(5) 0.6223(2) 0.9725(4) 0.0460(9) Uani 1 1 d . . .
N4 N 0.6828(5) 0.52976(18) 0.8204(4) 0.0472(10) Uani 1 1 d . . .
C1 C 0.5647(7) 0.7458(3) 1.2191(5) 0.0558(13) Uani 1 1 d . . .
H1 H 0.5539 0.7848 1.1845 0.067 Uiso 1 1 calc R . .
C2 C 0.6582(7) 0.7377(3) 1.3487(6) 0.0653(15) Uani 1 1 d . . .
H2 H 0.7090 0.7709 1.3984 0.078 Uiso 1 1 calc R . .
C3 C 0.6736(8) 0.6805(3) 1.4007(6) 0.0656(16) Uani 1 1 d . . .
H3 H 0.7344 0.6747 1.4861 0.079 Uiso 1 1 calc R . .
C4 C 0.5972(6) 0.6306(3) 1.3245(5) 0.0562(14) Uani 1 1 d . . .
C5 C 0.5075(6) 0.6422(2) 1.1965(5) 0.0486(12) Uani 1 1 d . . .
C6 C 0.4307(6) 0.5945(2) 1.1125(5) 0.0468(11) Uani 1 1 d . . .
C7 C 0.4439(7) 0.5344(2) 1.1562(6) 0.0567(14) Uani 1 1 d . . .
C8 C 0.5351(8) 0.5229(3) 1.2876(6) 0.0696(16) Uani 1 1 d . . .
H8 H 0.5450 0.4833 1.3184 0.083 Uiso 1 1 calc R . .
C9 C 0.6067(8) 0.5691(3) 1.3673(6) 0.0678(16) Uani 1 1 d . . .
H9 H 0.6637 0.5605 1.4523 0.081 Uiso 1 1 calc R . .
C10 C 0.3666(7) 0.4890(2) 1.0687(6) 0.0633(15) Uani 1 1 d . . .
H10 H 0.3727 0.4485 1.0938 0.076 Uiso 1 1 calc R . .
C11 C 0.2814(7) 0.5051(2) 0.9452(6) 0.0618(14) Uani 1 1 d . . .
H11 H 0.2319 0.4752 0.8857 0.074 Uiso 1 1 calc R . .
C12 C 0.2690(7) 0.5661(2) 0.9087(5) 0.0531(12) Uani 1 1 d . . .
H12 H 0.2056 0.5762 0.8257 0.064 Uiso 1 1 calc R . .
C13 C 0.8876(6) 0.6701(2) 1.0455(5) 0.0517(13) Uani 1 1 d . . .
H13 H 0.8648 0.7090 1.0112 0.062 Uiso 1 1 calc R . .
C14 C 0.9920(7) 0.6639(3) 1.1704(5) 0.0598(14) Uani 1 1 d . . .
H14 H 1.0404 0.6981 1.2174 0.072 Uiso 1 1 calc R . .
C15 C 1.0241(7) 0.6073(3) 1.2247(5) 0.0580(14) Uani 1 1 d . . .
H15 H 1.0909 0.6029 1.3092 0.070 Uiso 1 1 calc R . .
C16 C 0.9540(7) 0.5559(2) 1.1502(5) 0.0523(13) Uani 1 1 d . . .
C17 C 0.8528(7) 0.5660(2) 1.0240(5) 0.0482(12) Uani 1 1 d . . .
C18 C 0.7801(6) 0.5163(2) 0.9419(5) 0.0468(11) Uani 1 1 d . . .
C19 C 0.8093(7) 0.4566(2) 0.9881(5) 0.0526(12) Uani 1 1 d . . .
C20 C 0.9114(8) 0.4470(3) 1.1186(6) 0.0696(16) Uani 1 1 d . . .
H20 H 0.9311 0.4077 1.1505 0.084 Uiso 1 1 calc R . .
C21 C 0.9785(7) 0.4945(3) 1.1948(6) 0.0637(14) Uani 1 1 d . . .
H21 H 1.0427 0.4872 1.2790 0.076 Uiso 1 1 calc R . .
C22 C 0.7341(8) 0.4101(2) 0.9017(7) 0.0692(16) Uani 1 1 d . . .
H22 H 0.7493 0.3697 0.9277 0.083 Uiso 1 1 calc R . .
C23 C 0.6394(9) 0.4238(2) 0.7805(7) 0.0709(16) Uani 1 1 d . . .
H23 H 0.5913 0.3930 0.7228 0.085 Uiso 1 1 calc R . .
C24 C 0.6151(7) 0.4845(2) 0.7436(6) 0.0583(13) Uani 1 1 d . . .
H24 H 0.5479 0.4934 0.6609 0.070 Uiso 1 1 calc R . .
C25 C 0.3486(6) 0.8007(2) 0.8215(5) 0.0494(12) Uani 1 1 d . . .
C26 C 0.2713(6) 0.7485(2) 0.7313(4) 0.0450(11) Uani 1 1 d . . .
H26 H 0.1779 0.7637 0.6568 0.054 Uiso 1 1 calc R . .
C27 C 0.4391(5) 0.71919(18) 0.6879(4) 0.0428(10) Uani 1 1 d . . .
H27 H 0.4946 0.7492 0.6388 0.051 Uiso 1 1 calc R . .
C28 C 0.3719(7) 0.6647(2) 0.6011(5) 0.0489(12) Uani 1 1 d . . .
O2W O 1.1316(5) 0.28000(15) 1.1970(4) 0.0696(11) Uani 1 1 d . . .
H1W2 H 1.0310 0.2571 1.1984 0.104 Uiso 1 1 d R . .
H2W2 H 1.2279 0.2547 1.1991 0.104 Uiso 1 1 d R . .
O3W O 0.7801(7) 0.2839(2) 0.6277(5) 0.0973(14) Uani 1 1 d . . .
H1W3 H 0.8926 0.2990 0.6604 0.146 Uiso 1 1 d R . .
H2W3 H 0.7961 0.2492 0.5924 0.146 Uiso 1 1 d R . .
O4W O 1.0452(9) 0.4285(2) 0.5451(5) 0.1230(19) Uani 1 1 d . . .
H1W4 H 1.1114 0.4097 0.4966 0.185 Uiso 1 1 d R . .
H2W4 H 0.9270 0.4153 0.5222 0.185 Uiso 1 1 d R . .
O5W O 1.0971(7) 0.3494(2) 0.7429(5) 0.1165(17) Uani 1 1 d . . .
H1W5 H 1.0962 0.3815 0.6958 0.175 Uiso 1 1 d R . .
H2W5 H 1.1469 0.3587 0.8221 0.175 Uiso 1 1 d R . .
O6W O 1.2396(7) 0.3684(3) 0.3925(6) 0.132(2) Uani 1 1 d . . .
H1W6 H 1.2077 0.3416 0.3337 0.198 Uiso 1 1 d R . .
H2W6 H 1.3613 0.3725 0.4134 0.198 Uiso 1 1 d R . .
O7W O 1.0666(6) 0.5501(2) 0.5588(5) 0.1121(18) Uani 1 1 d . . .
H1W7 H 1.1832 0.5642 0.5829 0.168 Uiso 1 1 d R . .
H2W7 H 1.0746 0.5105 0.5561 0.168 Uiso 1 1 d R . .
O8W O 1.2292(6) 0.34591(19) 1.0003(4) 0.0847(13) Uani 1 1 d . . .
H1W8 H 1.3483 0.3318 1.0095 0.127 Uiso 1 1 d R . .
H2W8 H 1.1838 0.3269 1.0614 0.127 Uiso 1 1 d R . .
O9W O 0.6632(7) 0.3845(2) 0.4666(4) 0.1021(16) Uani 1 1 d . . .
H1W9 H 0.6461 0.3735 0.3870 0.153 Uiso 1 1 d R . .
H2W9 H 0.7005 0.3534 0.5152 0.153 Uiso 1 1 d R . .


_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 O3 1.899(3) . ?
Cu1 O1 1.945(4) . ?
Cu1 N1 1.993(4) . ?
Cu1 N2 2.009(4) . ?
Cu2 O4 1.896(3) . ?
Cu2 O5 1.944(3) . ?
Cu2 N4 2.011(4) . ?
Cu2 N3 2.029(4) . ?
Cu2 O1W 2.253(3) . ?
O1 C25 1.275(6) . ?
O1W H1W1 0.8871 . ?
O1W H2W1 0.8879 . ?
O2 C25 1.240(6) . ?
O3 C26 1.414(5) . ?
O4 C27 1.413(5) . ?
O5 C28 1.288(6) . ?
O6 C28 1.241(6) . ?
N1 C1 1.327(6) . ?
N1 C5 1.369(6) . ?
N2 C12 1.337(6) . ?
N2 C6 1.367(6) . ?
N3 C13 1.340(6) . ?
N3 C17 1.356(6) . ?
N4 C24 1.314(6) . ?
N4 C18 1.365(6) . ?
C1 C2 1.411(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(7) . ?
C4 C9 1.425(8) . ?
C5 C6 1.412(7) . ?
C6 C7 1.399(7) . ?
C7 C10 1.397(8) . ?
C7 C8 1.435(8) . ?
C8 C9 1.353(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.386(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(7) . ?
C16 C21 1.431(7) . ?
C17 C18 1.427(7) . ?
C18 C19 1.403(6) . ?
C19 C22 1.405(8) . ?
C19 C20 1.441(8) . ?
C20 C21 1.348(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.358(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.525(6) . ?
C26 C27 1.521(6) . ?
C26 H26 0.9800 . ?
C27 C28 1.528(6) . ?
C27 H27 0.9800 . ?
O2W H1W2 0.8819 . ?
O2W H2W2 0.8827 . ?
O3W H1W3 0.8712 . ?
O3W H2W3 0.8701 . ?
O4W H1W4 0.8779 . ?
O4W H2W4 0.8778 . ?
O5W H1W5 0.8663 . ?
O5W H2W5 0.8676 . ?
O6W H1W6 0.8554 . ?
O6W H2W6 0.8561 . ?
O7W H1W7 0.8754 . ?
O7W H2W7 0.8743 . ?
O8W H1W8 0.8927 . ?
O8W H2W8 0.8934 . ?
O9W H1W9 0.8663 . ?
O9W H2W9 0.8653 . ?

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
O3 Cu1 O1 84.14(16) . . ?
O3 Cu1 N1 168.79(14) . . ?
O1 Cu1 N1 94.83(17) . . ?
O3 Cu1 N2 99.04(17) . . ?
O1 Cu1 N2 176.49(15) . . ?
N1 Cu1 N2 82.35(19) . . ?
O4 Cu2 O5 86.17(14) . . ?
O4 Cu2 N4 164.51(14) . . ?
O5 Cu2 N4 94.89(16) . . ?
O4 Cu2 N3 93.30(16) . . ?
O5 Cu2 N3 166.56(14) . . ?
N4 Cu2 N3 82.09(19) . . ?
O4 Cu2 O1W 98.80(12) . . ?
O5 Cu2 O1W 97.41(12) . . ?
N4 Cu2 O1W 96.39(13) . . ?
N3 Cu2 O1W 95.94(13) . . ?
C25 O1 Cu1 109.5(3) . . ?
Cu2 O1W H1W1 116.4 . . ?
Cu2 O1W H2W1 130.1 . . ?
H1W1 O1W H2W1 105.3 . . ?
C26 O3 Cu1 103.5(3) . . ?
C27 O4 Cu2 112.2(3) . . ?
C28 O5 Cu2 113.0(3) . . ?
C1 N1 C5 118.9(5) . . ?
C1 N1 Cu1 128.5(4) . . ?
C5 N1 Cu1 112.7(4) . . ?
C12 N2 C6 118.0(4) . . ?
C12 N2 Cu1 130.2(4) . . ?
C6 N2 Cu1 111.9(3) . . ?
C13 N3 C17 118.1(4) . . ?
C13 N3 Cu2 129.6(4) . . ?
C17 N3 Cu2 112.2(4) . . ?
C24 N4 C18 118.1(5) . . ?
C24 N4 Cu2 129.9(4) . . ?
C18 N4 Cu2 111.8(3) . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C9 117.7(5) . . ?
C3 C4 C9 124.8(6) . . ?
N1 C5 C4 122.6(5) . . ?
N1 C5 C6 116.2(5) . . ?
C4 C5 C6 121.2(5) . . ?
N2 C6 C7 123.0(5) . . ?
N2 C6 C5 116.9(4) . . ?
C7 C6 C5 120.1(5) . . ?
C10 C7 C6 117.7(5) . . ?
C10 C7 C8 123.9(5) . . ?
C6 C7 C8 118.4(5) . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 121.8(6) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
C11 C10 C7 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C7 C10 H10 120.4 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N2 C12 C11 121.9(5) . . ?
N2 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N3 C13 C14 122.4(5) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 117.5(5) . . ?
C17 C16 C21 118.0(5) . . ?
C15 C16 C21 124.5(5) . . ?
N3 C17 C16 123.0(5) . . ?
N3 C17 C18 116.2(5) . . ?
C16 C17 C18 120.9(5) . . ?
N4 C18 C19 122.9(5) . . ?
N4 C18 C17 117.4(4) . . ?
C19 C18 C17 119.7(5) . . ?
C18 C19 C22 116.5(5) . . ?
C18 C19 C20 118.9(5) . . ?
C22 C19 C20 124.6(5) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 122.0(6) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C23 C22 C19 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C19 C22 H22 119.9 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N4 C24 C23 123.0(6) . . ?
N4 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
O2 C25 O1 123.5(5) . . ?
O2 C25 C26 121.3(5) . . ?
O1 C25 C26 115.0(4) . . ?
O3 C26 C27 109.6(3) . . ?
O3 C26 C25 108.9(4) . . ?
C27 C26 C25 108.0(3) . . ?
O3 C26 H26 110.1 . . ?
C27 C26 H26 110.1 . . ?
C25 C26 H26 110.1 . . ?
O4 C27 C26 109.2(4) . . ?
O4 C27 C28 111.8(4) . . ?
C26 C27 C28 110.6(3) . . ?
O4 C27 H27 108.4 . . ?
C26 C27 H27 108.4 . . ?
C28 C27 H27 108.4 . . ?
O6 C28 O5 123.9(4) . . ?
O6 C28 C27 120.0(4) . . ?
O5 C28 C27 116.1(4) . . ?
H1W2 O2W H2W2 106.0 . . ?
H1W3 O3W H2W3 108.1 . . ?
H1W4 O4W H2W4 106.9 . . ?
H1W5 O5W H2W5 108.8 . . ?
H1W6 O6W H2W6 111.0 . . ?
H1W7 O7W H2W7 107.3 . . ?
H1W8 O8W H2W8 104.3 . . ?
H1W9 O9W H2W9 109.1 . . ?

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
O3 Cu1 O1 C25 -27.3(3) . . . . ?
N1 Cu1 O1 C25 163.9(3) . . . . ?
N2 Cu1 O1 C25 127(3) . . . . ?
O1 Cu1 O3 C26 38.4(3) . . . . ?
N1 Cu1 O3 C26 123.7(9) . . . . ?
N2 Cu1 O3 C26 -140.1(3) . . . . ?
O5 Cu2 O4 C27 -6.9(3) . . . . ?
N4 Cu2 O4 C27 -101.4(6) . . . . ?
N3 Cu2 O4 C27 -173.4(3) . . . . ?
O1W Cu2 O4 C27 90.0(3) . . . . ?
O4 Cu2 O5 C28 8.2(3) . . . . ?
N4 Cu2 O5 C28 172.7(3) . . . . ?
N3 Cu2 O5 C28 96.3(9) . . . . ?
O1W Cu2 O5 C28 -90.2(3) . . . . ?
O3 Cu1 N1 C1 -82.9(11) . . . . ?
O1 Cu1 N1 C1 1.3(4) . . . . ?
N2 Cu1 N1 C1 179.2(4) . . . . ?
O3 Cu1 N1 C5 97.2(11) . . . . ?
O1 Cu1 N1 C5 -178.6(3) . . . . ?
N2 Cu1 N1 C5 -0.7(3) . . . . ?
O3 Cu1 N2 C12 10.7(4) . . . . ?
O1 Cu1 N2 C12 -144(3) . . . . ?
N1 Cu1 N2 C12 179.4(4) . . . . ?
O3 Cu1 N2 C6 -168.6(3) . . . . ?
O1 Cu1 N2 C6 37(3) . . . . ?
N1 Cu1 N2 C6 0.1(3) . . . . ?
O4 Cu2 N3 C13 -16.4(4) . . . . ?
O5 Cu2 N3 C13 -103.7(9) . . . . ?
N4 Cu2 N3 C13 178.5(4) . . . . ?
O1W Cu2 N3 C13 82.8(4) . . . . ?
O4 Cu2 N3 C17 160.4(3) . . . . ?
O5 Cu2 N3 C17 73.0(9) . . . . ?
N4 Cu2 N3 C17 -4.8(3) . . . . ?
O1W Cu2 N3 C17 -100.4(3) . . . . ?
O4 Cu2 N4 C24 106.8(7) . . . . ?
O5 Cu2 N4 C24 13.5(4) . . . . ?
N3 Cu2 N4 C24 -179.7(4) . . . . ?
O1W Cu2 N4 C24 -84.6(4) . . . . ?
O4 Cu2 N4 C18 -68.9(7) . . . . ?
O5 Cu2 N4 C18 -162.2(3) . . . . ?
N3 Cu2 N4 C18 4.6(3) . . . . ?
O1W Cu2 N4 C18 99.7(3) . . . . ?
C5 N1 C1 C2 0.2(7) . . . . ?
Cu1 N1 C1 C2 -179.7(3) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C2 C3 C4 C9 179.1(5) . . . . ?
C1 N1 C5 C4 0.2(7) . . . . ?
Cu1 N1 C5 C4 -179.9(3) . . . . ?
C1 N1 C5 C6 -178.7(4) . . . . ?
Cu1 N1 C5 C6 1.2(5) . . . . ?
C3 C4 C5 N1 -0.4(7) . . . . ?
C9 C4 C5 N1 -179.5(4) . . . . ?
C3 C4 C5 C6 178.5(4) . . . . ?
C9 C4 C5 C6 -0.6(7) . . . . ?
C12 N2 C6 C7 1.2(6) . . . . ?
Cu1 N2 C6 C7 -179.4(3) . . . . ?
C12 N2 C6 C5 -178.9(4) . . . . ?
Cu1 N2 C6 C5 0.5(5) . . . . ?
N1 C5 C6 N2 -1.2(6) . . . . ?
C4 C5 C6 N2 179.9(4) . . . . ?
N1 C5 C6 C7 178.8(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
N2 C6 C7 C10 0.3(7) . . . . ?
C5 C6 C7 C10 -179.6(5) . . . . ?
N2 C6 C7 C8 -179.6(4) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C10 C7 C8 C9 -179.9(5) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 C4 -0.8(8) . . . . ?
C5 C4 C9 C8 1.1(7) . . . . ?
C3 C4 C9 C8 -178.0(5) . . . . ?
C6 C7 C10 C11 -0.2(7) . . . . ?
C8 C7 C10 C11 179.6(4) . . . . ?
C7 C10 C11 C12 -1.3(7) . . . . ?
C6 N2 C12 C11 -2.8(7) . . . . ?
Cu1 N2 C12 C11 177.9(3) . . . . ?
C10 C11 C12 N2 3.0(7) . . . . ?
C17 N3 C13 C14 0.1(6) . . . . ?
Cu2 N3 C13 C14 176.7(3) . . . . ?
N3 C13 C14 C15 -1.6(8) . . . . ?
C13 C14 C15 C16 1.8(7) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C14 C15 C16 C21 179.6(5) . . . . ?
C13 N3 C17 C16 1.1(6) . . . . ?
Cu2 N3 C17 C16 -176.1(4) . . . . ?
C13 N3 C17 C18 -178.7(4) . . . . ?
Cu2 N3 C17 C18 4.1(5) . . . . ?
C15 C16 C17 N3 -0.8(7) . . . . ?
C21 C16 C17 N3 178.9(4) . . . . ?
C15 C16 C17 C18 179.0(4) . . . . ?
C21 C16 C17 C18 -1.3(7) . . . . ?
C24 N4 C18 C19 -0.5(6) . . . . ?
Cu2 N4 C18 C19 175.8(3) . . . . ?
C24 N4 C18 C17 179.9(4) . . . . ?
Cu2 N4 C18 C17 -3.8(5) . . . . ?
N3 C17 C18 N4 -0.3(6) . . . . ?
C16 C17 C18 N4 179.9(4) . . . . ?
N3 C17 C18 C19 -179.9(4) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
N4 C18 C19 C22 0.6(6) . . . . ?
C17 C18 C19 C22 -179.8(4) . . . . ?
N4 C18 C19 C20 -179.1(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C22 C19 C20 C21 -180.0(5) . . . . ?
C19 C20 C21 C16 -0.7(8) . . . . ?
C17 C16 C21 C20 1.5(7) . . . . ?
C15 C16 C21 C20 -178.8(5) . . . . ?
C18 C19 C22 C23 0.2(7) . . . . ?
C20 C19 C22 C23 179.8(5) . . . . ?
C19 C22 C23 C24 -1.0(8) . . . . ?
C18 N4 C24 C23 -0.5(7) . . . . ?
Cu2 N4 C24 C23 -176.0(4) . . . . ?
C22 C23 C24 N4 1.2(8) . . . . ?
Cu1 O1 C25 O2 -166.3(4) . . . . ?
Cu1 O1 C25 C26 8.7(4) . . . . ?
Cu1 O3 C26 C27 75.9(4) . . . . ?
Cu1 O3 C26 C25 -42.0(4) . . . . ?
O2 C25 C26 O3 -161.9(4) . . . . ?
O1 C25 C26 O3 23.0(5) . . . . ?
O2 C25 C26 C27 79.1(5) . . . . ?
O1 C25 C26 C27 -95.9(5) . . . . ?
Cu2 O4 C27 C26 127.3(3) . . . . ?
Cu2 O4 C27 C28 4.7(4) . . . . ?
O3 C26 C27 O4 -64.1(4) . . . . ?
C25 C26 C27 O4 54.4(5) . . . . ?
O3 C26 C27 C28 59.3(5) . . . . ?
C25 C26 C27 C28 177.8(4) . . . . ?
Cu2 O5 C28 O6 174.3(4) . . . . ?
Cu2 O5 C28 C27 -7.4(5) . . . . ?
O4 C27 C28 O6 -179.8(4) . . . . ?
C26 C27 C28 O6 58.4(6) . . . . ?
O4 C27 C28 O5 1.9(6) . . . . ?
C26 C27 C28 O5 -119.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        29.63
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.058
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_audit_block_doi                 10.5517/ccv34ln
_database_code_depnum_ccdc_archive 'CCDC 777591'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c0ce00505c 2011
_audit_update_record             
;
2010-05-18 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;
#TrackingRef '- complex2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Cu N2 O6, 6(H2 O)'
_chemical_formula_sum            'C16 H24 Cu N2 O12'
_chemical_formula_weight         499.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   6.7063(2)
_cell_length_b                   15.3526(4)
_cell_length_c                   20.2188(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2081.71(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3329
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      24.16

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.836
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13655
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         24.16
_reflns_number_total             3329
_reflns_number_gt                3300
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+1.1493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    nonref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration L
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_number_reflns         3329
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.250
_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 0.48976(11) 0.89811(5) 0.17132(3) 0.0458(3) Uani 1 1 d . . .
N1 N 0.4752(6) 0.9291(2) 0.06413(19) 0.0282(9) Uani 1 1 d . . .
N2 N 0.4907(6) 0.7706(2) 0.11979(18) 0.0280(8) Uani 1 1 d . . .
O1 O 0.8013(5) 0.9498(2) 0.17531(15) 0.0279(7) Uani 1 1 d . . .
O2 O 0.6185(5) 0.8480(2) 0.25963(15) 0.0284(8) Uani 1 1 d . . .
O3 O 0.8200(5) 0.8819(2) 0.34239(15) 0.0288(7) Uani 1 1 d . . .
H3O H 0.8489 0.8373 0.3685 0.043 Uiso 1 1 d R . .
O4 O 1.1787(5) 0.87652(18) 0.20779(15) 0.0245(7) Uani 1 1 d . . .
O5 O 1.3810(5) 1.0216(2) 0.19888(16) 0.0274(7) Uani 1 1 d . . .
O6 O 1.1497(5) 1.0972(2) 0.25084(16) 0.0317(8) Uani 1 1 d . . .
H6O H 1.0644 1.1403 0.2444 0.048 Uiso 1 1 d R . .
C1 C 0.4656(7) 1.0069(4) 0.0358(2) 0.0333(11) Uani 1 1 d . . .
H1 H 0.4583 1.0558 0.0629 0.040 Uiso 1 1 calc R . .
C2 C 0.4660(8) 1.0193(3) -0.0329(2) 0.0303(11) Uani 1 1 d . . .
H2 H 0.4556 1.0751 -0.0504 0.036 Uiso 1 1 calc R . .
C3 C 0.4805(7) 0.9537(3) -0.0713(2) 0.0322(11) Uani 1 1 d . . .
H3 H 0.4875 0.9625 -0.1168 0.039 Uiso 1 1 calc R . .
C4 C 0.4863(8) 0.8668(3) -0.0457(2) 0.0315(10) Uani 1 1 d . . .
C5 C 0.4867(8) 0.8584(3) 0.0225(2) 0.0297(10) Uani 1 1 d . . .
C6 C 0.4929(8) 0.7750(3) 0.0519(2) 0.0292(10) Uani 1 1 d . . .
C7 C 0.4926(8) 0.6994(3) 0.0119(2) 0.0303(10) Uani 1 1 d . . .
C8 C 0.4907(7) 0.7106(3) -0.0597(2) 0.0306(10) Uani 1 1 d . . .
H8 H 0.4890 0.6622 -0.0874 0.037 Uiso 1 1 calc R . .
C9 C 0.4915(7) 0.7892(3) -0.0849(2) 0.0293(10) Uani 1 1 d . . .
H9 H 0.4957 0.7950 -0.1306 0.035 Uiso 1 1 calc R . .
C10 C 0.4955(7) 0.6189(3) 0.0439(2) 0.0315(10) Uani 1 1 d . . .
H10 H 0.4964 0.5677 0.0194 0.038 Uiso 1 1 calc R . .
C11 C 0.4972(8) 0.6156(3) 0.1102(2) 0.0328(10) Uani 1 1 d . . .
H11 H 0.4986 0.5620 0.1317 0.039 Uiso 1 1 calc R . .
C12 C 0.4968(7) 0.6921(3) 0.1469(2) 0.0284(10) Uani 1 1 d . . .
H12 H 0.5011 0.6880 0.1927 0.034 Uiso 1 1 calc R . .
C13 C 0.7631(7) 0.8908(3) 0.2846(2) 0.0269(10) Uani 1 1 d . . .
C14 C 0.8787(8) 0.9563(4) 0.2427(3) 0.0303(11) Uani 1 1 d . . .
H14 H 0.8474 1.0147 0.2593 0.036 Uiso 1 1 calc R . .
C15 C 1.1009(8) 0.9453(3) 0.2451(2) 0.0282(11) Uani 1 1 d . . .
H15 H 1.1324 0.9315 0.2912 0.034 Uiso 1 1 calc R . .
C16 C 1.2189(7) 1.0304(3) 0.2290(2) 0.0260(10) Uani 1 1 d . . .
O1W O 0.9539(7) 1.0626(3) 0.09028(19) 0.0578(13) Uani 1 1 d . . .
H1W1 H 0.9060 1.0385 0.1253 0.087 Uiso 1 1 d R . .
H2W1 H 0.9826 1.1163 0.0985 0.087 Uiso 1 1 d R . .
O2W O 0.9498(6) 1.0939(3) -0.0481(2) 0.0532(11) Uani 1 1 d . . .
H1W2 H 0.8439 1.0991 -0.0723 0.080 Uiso 1 1 d R . .
H2W2 H 0.9147 1.0852 -0.0074 0.080 Uiso 1 1 d R . .
O3W O 1.1860(8) 1.2461(3) -0.0544(2) 0.0622(13) Uani 1 1 d . . .
H1W3 H 1.1196 1.1978 -0.0483 0.093 Uiso 1 1 d R . .
H2W3 H 1.1422 1.2696 -0.0911 0.093 Uiso 1 1 d R . .
O4W O 1.0853(7) 1.2380(3) 0.07994(19) 0.0575(12) Uani 1 1 d . . .
H1W4 H 1.1308 1.2395 0.0390 0.086 Uiso 1 1 d R . .
H2W4 H 0.9548 1.2428 0.0771 0.086 Uiso 1 1 d R . .
O5W O 1.3824(7) 1.2722(3) -0.2329(2) 0.0562(12) Uani 1 1 d . . .
H1W5 H 1.3650 1.2218 -0.2533 0.084 Uiso 1 1 d R . .
H2W5 H 1.2671 1.2837 -0.2134 0.084 Uiso 1 1 d R . .
O6W O 1.0180(6) 1.3046(2) -0.17253(18) 0.0434(9) Uani 1 1 d . . .
H1W6 H 0.9674 1.2631 -0.1958 0.065 Uiso 1 1 d R . .
H2W6 H 0.9673 1.3537 -0.1843 0.065 Uiso 1 1 d R . .


_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 2.107(3) 1_455 ?
Cu1 O2 2.127(3) . ?
Cu1 N2 2.218(4) . ?
Cu1 N1 2.221(4) . ?
Cu1 O1 2.237(3) . ?
Cu1 O4 2.237(3) 1_455 ?
N1 C1 1.326(7) . ?
N1 C5 1.377(6) . ?
N2 C12 1.324(6) . ?
N2 C6 1.375(6) . ?
O1 C14 1.461(6) . ?
O2 C13 1.275(6) . ?
O3 C13 1.237(5) . ?
O3 H3O 0.8867 . ?
O4 C15 1.399(6) . ?
O4 Cu1 2.237(3) 1_655 ?
O5 C16 1.254(6) . ?
O5 Cu1 2.107(3) 1_655 ?
O6 C16 1.209(6) . ?
O6 H6O 0.8838 . ?
C1 C2 1.402(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.275(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.433(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 C9 1.431(7) . ?
C5 C6 1.412(7) . ?
C6 C7 1.415(7) . ?
C7 C10 1.395(7) . ?
C7 C8 1.457(6) . ?
C8 C9 1.310(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.342(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.526(7) . ?
C14 C15 1.500(7) . ?
C14 H14 0.9800 . ?
C15 C16 1.561(7) . ?
C15 H15 0.9800 . ?
O1W H1W1 0.8620 . ?
O1W H2W1 0.8619 . ?
O2W H1W2 0.8657 . ?
O2W H2W2 0.8659 . ?
O3W H1W3 0.8741 . ?
O3W H2W3 0.8747 . ?
O4W H1W4 0.8817 . ?
O4W H2W4 0.8805 . ?
O5W H1W5 0.8849 . ?
O5W H2W5 0.8850 . ?
O6W H1W6 0.8615 . ?
O6W H2W6 0.8606 . ?

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 O2 104.10(12) 1_455 . ?
O5 Cu1 N2 156.91(14) 1_455 . ?
O2 Cu1 N2 94.25(14) . . ?
O5 Cu1 N1 92.86(14) 1_455 . ?
O2 Cu1 N1 156.11(14) . . ?
N2 Cu1 N1 74.40(14) . . ?
O5 Cu1 O1 89.66(12) 1_455 . ?
O2 Cu1 O1 73.66(12) . . ?
N2 Cu1 O1 109.14(14) . . ?
N1 Cu1 O1 90.00(13) . . ?
O5 Cu1 O4 73.95(12) 1_455 1_455 ?
O2 Cu1 O4 92.77(13) . 1_455 ?
N2 Cu1 O4 91.52(13) . 1_455 ?
N1 Cu1 O4 108.21(13) . 1_455 ?
O1 Cu1 O4 155.74(11) . 1_455 ?
C1 N1 C5 116.7(4) . . ?
C1 N1 Cu1 128.1(3) . . ?
C5 N1 Cu1 115.2(3) . . ?
C12 N2 C6 117.2(4) . . ?
C12 N2 Cu1 127.5(3) . . ?
C6 N2 Cu1 115.2(3) . . ?
C14 O1 Cu1 112.9(3) . . ?
C13 O2 Cu1 117.1(3) . . ?
C13 O3 H3O 135.7 . . ?
C15 O4 Cu1 114.4(3) . 1_655 ?
C16 O5 Cu1 121.7(3) . 1_655 ?
C16 O6 H6O 146.0 . . ?
N1 C1 C2 123.3(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C9 118.3(4) . . ?
C5 C4 C3 116.6(4) . . ?
C9 C4 C3 125.1(4) . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 C6 117.3(4) . . ?
C4 C5 C6 120.3(4) . . ?
N2 C6 C5 117.7(4) . . ?
N2 C6 C7 122.0(4) . . ?
C5 C6 C7 120.2(4) . . ?
C10 C7 C6 117.5(4) . . ?
C10 C7 C8 124.5(4) . . ?
C6 C7 C8 118.1(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C4 123.5(4) . . ?
C8 C9 H9 118.3 . . ?
C4 C9 H9 118.3 . . ?
C11 C10 C7 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C7 C10 H10 120.1 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C12 C11 123.3(4) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
O3 C13 O2 123.5(4) . . ?
O3 C13 C14 116.1(4) . . ?
O2 C13 C14 120.4(4) . . ?
O1 C14 C15 112.0(4) . . ?
O1 C14 C13 107.0(4) . . ?
C15 C14 C13 114.4(5) . . ?
O1 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C13 C14 H14 107.7 . . ?
O4 C15 C14 116.0(5) . . ?
O4 C15 C16 109.3(4) . . ?
C14 C15 C16 113.8(4) . . ?
O4 C15 H15 105.6 . . ?
C14 C15 H15 105.6 . . ?
C16 C15 H15 105.6 . . ?
O6 C16 O5 126.9(4) . . ?
O6 C16 C15 116.1(4) . . ?
O5 C16 C15 116.8(4) . . ?
H1W1 O1W H2W1 109.6 . . ?
H1W2 O2W H2W2 109.2 . . ?
H1W3 O3W H2W3 107.4 . . ?
H1W4 O4W H2W4 106.3 . . ?
H1W5 O5W H2W5 105.5 . . ?
H1W6 O6W H2W6 110.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.16
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.105


