# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_HHU-3
_database_code_depnum_ccdc_archive 'CCDC 1566591'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        HHU-3
_chemical_name_common            HHU-3
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H33 Cu6 N3 O30'
_chemical_formula_sum            'C66 H33 Cu6 N3 O30'
_chemical_formula_weight         1729.25

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           Orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'

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

_cell_length_a                   24.600(2)
_cell_length_b                   33.412(3)
_cell_length_c                   18.478(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15188(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.204
_cell_measurement_theta_max      24.150

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_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  'BRUKER D8 VENTURE PHOTON'
_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            55146
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.41
_reflns_number_total             15966
_reflns_number_gt                9198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_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)+(0.0460P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.134(13)
_refine_ls_number_reflns         15966
_refine_ls_number_parameters     485
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.905
_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 0.0000 0.06040(2) 0.01468(6) 0.0341(3) Uani 1 2 d S . .
Cu2 Cu 0.20107(2) 0.260349(16) 0.25222(4) 0.03204(16) Uani 1 1 d . . .
Cu5 Cu 0.0000 0.13934(2) 0.02380(6) 0.0345(3) Uani 1 2 d SU . .
Cu7 Cu 0.28134(2) 0.225515(16) 0.32528(4) 0.03109(16) Uani 1 1 d . . .
O1 O 0.05687(14) 0.06285(9) 0.0920(2) 0.0413(10) Uani 1 1 d . . .
O2 O 0.05469(18) 0.12988(11) 0.0981(3) 0.0774(15) Uani 1 1 d U . .
O3 O 0.17413(13) 0.20613(9) 0.2431(2) 0.0462(11) Uani 1 1 d . . .
O4 O 0.24243(15) 0.17689(10) 0.3040(2) 0.0471(12) Uani 1 1 d . . .
O5 O 0.25732(14) -0.19104(10) 0.2732(2) 0.0504(12) Uani 1 1 d . . .
O6 O 0.19024(14) -0.21958(9) 0.3350(3) 0.0496(11) Uani 1 1 d . . .
O7 O 0.05484(17) -0.13722(10) 0.4528(3) 0.0694(16) Uani 1 1 d . . .
O8 O 0.05688(14) -0.07151(9) 0.4410(2) 0.0467(12) Uani 1 1 d . . .
O9 O 0.31517(16) 0.22113(11) 0.2294(2) 0.0488(11) Uani 1 1 d . . .
O10 O 0.24767(15) 0.24989(11) 0.1669(3) 0.0494(11) Uani 1 1 d . . .
O11 O 0.23653(14) 0.23562(11) 0.4095(2) 0.0458(10) Uani 1 1 d . . .
O12 O 0.16732(14) 0.26584(10) 0.3483(2) 0.0435(10) Uani 1 1 d . . .
O14 O 0.0000 -0.00325(14) 0.0015(4) 0.070(2) Uani 1 2 d S . .
O15 O 0.13757(17) 0.29212(17) 0.1997(3) 0.098(2) Uani 1 1 d . . .
O16 O 0.34504(17) 0.19241(13) 0.3752(3) 0.0806(16) Uani 1 1 d . . .
N1 N 0.36636(19) -0.00461(16) 0.2616(6) 0.136(4) Uani 1 1 d . . .
H1A H 0.3765 -0.0024 0.3076 0.163 Uiso 1 1 d R . .
H1B H 0.3799 -0.0271 0.2430 0.163 Uiso 1 1 d R . .
N2 N 0.5000 0.0816(3) 0.1324(6) 0.099(3) Uani 1 2 d SU . .
H2A H 0.4910 0.0843 0.1788 0.119 Uiso 0.50 1 d PR . .
H2B H 0.4670 0.0708 0.1291 0.119 Uiso 0.50 1 d PR . .
O13 O 0.0000 0.20322(14) 0.0379(5) 0.088(2) Uani 1 2 d SU . .
C1 C 0.1174(2) 0.09650(14) 0.1678(4) 0.0408(16) Uani 1 1 d . . .
C2 C 0.1342(2) 0.13280(16) 0.1957(4) 0.0499(17) Uani 1 1 d . . .
H2 H 0.1140 0.1558 0.1864 0.060 Uiso 1 1 calc R . .
C3 C 0.1820(2) 0.13536(15) 0.2384(4) 0.0438(16) Uani 1 1 d . . .
C4 C 0.2087(2) 0.10161(13) 0.2562(4) 0.0476(16) Uani 1 1 d . . .
H4 H 0.2383 0.1030 0.2873 0.057 Uiso 1 1 calc R . .
C5 C 0.1925(2) 0.06459(14) 0.2288(4) 0.0458(18) Uani 1 1 d . . .
C6 C 0.1470(2) 0.06252(14) 0.1847(4) 0.0419(16) Uani 1 1 d . . .
H6 H 0.1361 0.0379 0.1663 0.050 Uiso 1 1 calc R . .
C7 C 0.0743(2) 0.09568(14) 0.1160(4) 0.0410(17) Uani 1 1 d . . .
C8 C 0.2013(2) 0.17660(14) 0.2676(3) 0.0326(14) Uani 1 1 d . . .
C9 C 0.22373(18) 0.02736(13) 0.2491(4) 0.0406(15) Uani 1 1 d . . .
C10 C 0.2815(2) 0.02777(17) 0.2441(5) 0.058(2) Uani 1 1 d . . .
H10 H 0.3000 0.0510 0.2315 0.070 Uiso 1 1 calc R . .
C11 C 0.30860(19) -0.00612(16) 0.2580(5) 0.071(2) Uani 1 1 d . . .
C12 C 0.2833(2) -0.04022(18) 0.2838(4) 0.061(2) Uani 1 1 d . . .
H12 H 0.3039 -0.0622 0.2980 0.073 Uiso 1 1 calc R . .
C13 C 0.2258(2) -0.04132(14) 0.2885(3) 0.0383(15) Uani 1 1 d . . .
C14 C 0.19754(19) -0.00613(13) 0.2678(4) 0.0405(16) Uani 1 1 d . . .
H14A H 0.1597 -0.0064 0.2672 0.049 Uiso 1 1 calc R . .
C15 C 0.1973(2) -0.07639(15) 0.3159(4) 0.0506(18) Uani 1 1 d . . .
C16 C 0.2169(2) -0.11617(14) 0.2984(3) 0.0433(16) Uani 1 1 d . . .
H16A H 0.2474 -0.1189 0.2690 0.052 Uiso 1 1 calc R . .
C17 C 0.1921(2) -0.14930(13) 0.3237(4) 0.0436(14) Uani 1 1 d . . .
C18 C 0.1434(2) -0.14605(14) 0.3649(4) 0.0467(18) Uani 1 1 d . . .
H18 H 0.1256 -0.1686 0.3824 0.056 Uiso 1 1 calc R . .
C19 C 0.1240(2) -0.10869(15) 0.3776(3) 0.0386(15) Uani 1 1 d . . .
C20 C 0.1497(2) -0.07482(14) 0.3532(3) 0.0411(16) Uani 1 1 d . . .
H20 H 0.1341 -0.0500 0.3625 0.049 Uiso 1 1 calc R . .
C21 C 0.2144(2) -0.19013(14) 0.3087(3) 0.0355(16) Uani 1 1 d . . .
C22 C 0.0727(2) -0.10563(15) 0.4256(4) 0.0425(16) Uani 1 1 d . . .
C23 C 0.32301(19) 0.22501(15) 0.1066(3) 0.0355(14) Uani 1 1 d . . .
C24 C 0.3695(2) 0.20244(14) 0.1069(3) 0.0368(14) Uani 1 1 d . . .
H24 H 0.3820 0.1919 0.1504 0.044 Uiso 1 1 calc R . .
C25 C 0.39831(18) 0.19495(14) 0.0444(3) 0.0335(14) Uani 1 1 d . . .
C26 C 0.3801(2) 0.21082(15) -0.0181(4) 0.0409(15) Uani 1 1 d . . .
H26 H 0.4010 0.2070 -0.0594 0.049 Uiso 1 1 calc R . .
C27 C 0.3333(2) 0.23189(14) -0.0250(3) 0.0352(13) Uani 1 1 d . . .
C28 C 0.3038(2) 0.23919(14) 0.0400(4) 0.0427(15) Uani 1 1 d . . .
H28 H 0.2714 0.2535 0.0383 0.051 Uiso 1 1 calc R . .
C29 C 0.2930(2) 0.23356(13) 0.1718(4) 0.0372(15) Uani 1 1 d . . .
C30 C 0.1928(2) 0.25543(15) 0.4049(4) 0.0354(14) Uani 1 1 d . . .
C31 C 0.44934(19) 0.17223(15) 0.0497(3) 0.0409(16) Uani 1 1 d . . .
C32 C 0.4510(2) 0.13373(17) 0.0859(4) 0.061(2) Uani 1 1 d U . .
H32 H 0.4187 0.1208 0.0977 0.074 Uiso 1 1 calc R . .
C33 C 0.5000 0.11609(19) 0.1030(5) 0.045(2) Uani 1 2 d SU . .
C34 C 0.5000 0.1899(2) 0.0332(6) 0.051(2) Uani 1 2 d S . .
H34 H 0.5000 0.2147 0.0101 0.062 Uiso 1 2 calc SR . .


_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 O8 1.987(4) 2_554 ?
Cu1 O8 1.987(4) 4_554 ?
Cu1 O1 2.001(4) 3 ?
Cu1 O1 2.001(4) . ?
Cu1 O14 2.140(5) . ?
Cu1 Cu5 2.6430(10) . ?
Cu2 O3 1.936(3) . ?
Cu2 O5 1.959(3) 7 ?
Cu2 O12 1.968(4) . ?
Cu2 O10 1.981(4) . ?
Cu2 O15 2.124(5) . ?
Cu2 Cu7 2.6602(9) . ?
Cu5 O7 1.883(5) 4_554 ?
Cu5 O7 1.883(5) 2_554 ?
Cu5 O2 1.948(5) 3 ?
Cu5 O2 1.948(5) . ?
Cu5 O13 2.150(5) . ?
Cu7 O4 1.926(4) . ?
Cu7 O11 1.937(4) . ?
Cu7 O9 1.962(4) . ?
Cu7 O6 1.972(3) 7 ?
Cu7 O16 2.128(4) . ?
O1 C7 1.259(6) . ?
O2 C7 1.284(6) . ?
O3 C8 1.276(6) . ?
O4 C8 1.214(6) . ?
O5 C21 1.243(6) . ?
O5 Cu2 1.959(3) 7_545 ?
O6 C21 1.248(6) . ?
O6 Cu7 1.972(3) 7_545 ?
O7 C22 1.249(6) . ?
O7 Cu5 1.883(5) 2 ?
O8 C22 1.238(6) . ?
O8 Cu1 1.987(4) 2 ?
O9 C29 1.267(7) . ?
O10 C29 1.245(6) . ?
O11 C30 1.266(6) . ?
O12 C30 1.269(7) . ?
N1 C11 1.423(6) . ?
N1 H1A 0.8899 . ?
N1 H1B 0.8899 . ?
N2 C33 1.274(10) . ?
N2 H2A 0.8899 . ?
N2 H2B 0.8901 . ?
C1 C2 1.381(7) . ?
C1 C6 1.384(7) . ?
C1 C7 1.429(8) . ?
C2 C3 1.419(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.346(7) . ?
C3 C8 1.555(7) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(7) . ?
C5 C9 1.509(7) . ?
C6 H6 0.9300 . ?
C9 C14 1.336(6) . ?
C9 C10 1.425(7) . ?
C10 C11 1.339(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(8) . ?
C12 C13 1.417(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.419(6) . ?
C13 C15 1.457(7) . ?
C14 H14A 0.9300 . ?
C15 C20 1.359(7) . ?
C15 C16 1.451(7) . ?
C16 C17 1.347(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.425(8) . ?
C17 C21 1.496(7) . ?
C18 C19 1.357(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(7) . ?
C19 C22 1.546(8) . ?
C20 H20 0.9300 . ?
C23 C24 1.371(7) . ?
C23 C28 1.400(8) . ?
C23 C29 1.441(8) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.348(8) . ?
C25 C31 1.470(6) . ?
C26 C27 1.354(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.426(8) . ?
C27 C30 1.506(8) 6_554 ?
C28 H28 0.9300 . ?
C30 C27 1.506(8) 6 ?
C31 C34 1.413(6) . ?
C31 C32 1.451(7) . ?
C32 C33 1.379(6) . ?
C32 H32 0.9300 . ?
C33 C32 1.379(6) 3_655 ?
C34 C31 1.413(6) 3_655 ?
C34 H34 0.9300 . ?

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
O8 Cu1 O8 89.5(2) 2_554 4_554 ?
O8 Cu1 O1 89.37(15) 2_554 3 ?
O8 Cu1 O1 166.81(13) 4_554 3 ?
O8 Cu1 O1 166.81(13) 2_554 . ?
O8 Cu1 O1 89.37(15) 4_554 . ?
O1 Cu1 O1 88.7(2) 3 . ?
O8 Cu1 O14 96.19(18) 2_554 . ?
O8 Cu1 O14 96.19(18) 4_554 . ?
O1 Cu1 O14 97.00(17) 3 . ?
O1 Cu1 O14 97.00(17) . . ?
O8 Cu1 Cu5 81.79(9) 2_554 . ?
O8 Cu1 Cu5 81.79(9) 4_554 . ?
O1 Cu1 Cu5 85.05(9) 3 . ?
O1 Cu1 Cu5 85.05(9) . . ?
O14 Cu1 Cu5 177.1(2) . . ?
O3 Cu2 O5 166.39(16) . 7 ?
O3 Cu2 O12 91.24(16) . . ?
O5 Cu2 O12 87.96(16) 7 . ?
O3 Cu2 O10 87.91(16) . . ?
O5 Cu2 O10 90.10(17) 7 . ?
O12 Cu2 O10 168.14(16) . . ?
O3 Cu2 O15 100.1(2) . . ?
O5 Cu2 O15 93.47(19) 7 . ?
O12 Cu2 O15 93.2(2) . . ?
O10 Cu2 O15 98.6(2) . . ?
O3 Cu2 Cu7 83.63(11) . . ?
O5 Cu2 Cu7 82.78(11) 7 . ?
O12 Cu2 Cu7 84.04(11) . . ?
O10 Cu2 Cu7 84.11(12) . . ?
O15 Cu2 Cu7 175.39(19) . . ?
O7 Cu5 O7 91.5(3) 4_554 2_554 ?
O7 Cu5 O2 168.42(15) 4_554 3 ?
O7 Cu5 O2 89.44(19) 2_554 3 ?
O7 Cu5 O2 89.44(19) 4_554 . ?
O7 Cu5 O2 168.42(15) 2_554 . ?
O2 Cu5 O2 87.4(3) 3 . ?
O7 Cu5 O13 97.01(19) 4_554 . ?
O7 Cu5 O13 97.01(19) 2_554 . ?
O2 Cu5 O13 94.3(2) 3 . ?
O2 Cu5 O13 94.3(2) . . ?
O7 Cu5 Cu1 85.30(11) 4_554 . ?
O7 Cu5 Cu1 85.30(11) 2_554 . ?
O2 Cu5 Cu1 83.28(11) 3 . ?
O2 Cu5 Cu1 83.28(11) . . ?
O13 Cu5 Cu1 176.7(2) . . ?
O4 Cu7 O11 91.60(17) . . ?
O4 Cu7 O9 87.93(17) . . ?
O11 Cu7 O9 168.41(17) . . ?
O4 Cu7 O6 168.46(17) . 7 ?
O11 Cu7 O6 88.06(16) . 7 ?
O9 Cu7 O6 90.10(17) . 7 ?
O4 Cu7 O16 90.91(17) . . ?
O11 Cu7 O16 99.29(19) . . ?
O9 Cu7 O16 92.30(19) . . ?
O6 Cu7 O16 100.53(17) 7 . ?
O4 Cu7 Cu2 84.07(12) . . ?
O11 Cu7 Cu2 84.78(12) . . ?
O9 Cu7 Cu2 83.66(12) . . ?
O6 Cu7 Cu2 84.41(12) 7 . ?
O16 Cu7 Cu2 173.65(15) . . ?
C7 O1 Cu1 121.7(4) . . ?
C7 O2 Cu5 125.8(4) . . ?
C8 O3 Cu2 120.9(3) . . ?
C8 O4 Cu7 122.2(3) . . ?
C21 O5 Cu2 124.7(3) . 7_545 ?
C21 O6 Cu7 121.9(4) . 7_545 ?
C22 O7 Cu5 124.3(4) . 2 ?
C22 O8 Cu1 123.4(4) . 2 ?
C29 O9 Cu7 123.5(4) . . ?
C29 O10 Cu2 122.5(4) . . ?
C30 O11 Cu7 121.4(4) . . ?
C30 O12 Cu2 120.7(3) . . ?
C11 N1 H1A 109.0 . . ?
C11 N1 H1B 109.0 . . ?
H1A N1 H1B 109.5 . . ?
C33 N2 H2A 108.4 . . ?
C33 N2 H2B 109.7 . . ?
H2A N2 H2B 83.2 . . ?
C2 C1 C6 118.6(5) . . ?
C2 C1 C7 119.2(5) . . ?
C6 C1 C7 121.7(5) . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 C8 120.5(5) . . ?
C2 C3 C8 120.0(4) . . ?
C3 C4 C5 121.0(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 C9 121.1(5) . . ?
C4 C5 C9 119.7(5) . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 123.8(6) . . ?
O1 C7 C1 120.4(5) . . ?
O2 C7 C1 115.7(5) . . ?
O4 C8 O3 128.9(5) . . ?
O4 C8 C3 117.0(4) . . ?
O3 C8 C3 113.6(5) . . ?
C14 C9 C10 120.4(5) . . ?
C14 C9 C5 120.6(4) . . ?
C10 C9 C5 118.9(4) . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 122.6(5) . . ?
C10 C11 N1 118.4(5) . . ?
C12 C11 N1 117.6(5) . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 116.8(5) . . ?
C14 C13 C15 121.6(4) . . ?
C12 C13 C15 121.6(5) . . ?
C9 C14 C13 121.8(4) . . ?
C9 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C20 C15 C16 115.8(5) . . ?
C20 C15 C13 124.1(5) . . ?
C16 C15 C13 119.9(5) . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 C21 121.3(5) . . ?
C18 C17 C21 118.5(4) . . ?
C19 C18 C17 117.3(5) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C18 C19 C20 122.7(5) . . ?
C18 C19 C22 116.5(5) . . ?
C20 C19 C22 120.7(4) . . ?
C15 C20 C19 122.1(5) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
O5 C21 O6 126.2(5) . . ?
O5 C21 C17 115.5(4) . . ?
O6 C21 C17 118.2(5) . . ?
O8 C22 O7 125.1(6) . . ?
O8 C22 C19 116.7(5) . . ?
O7 C22 C19 117.5(5) . . ?
C24 C23 C28 118.2(6) . . ?
C24 C23 C29 122.2(5) . . ?
C28 C23 C29 119.6(5) . . ?
C23 C24 C25 121.7(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 118.4(5) . . ?
C26 C25 C31 123.0(6) . . ?
C24 C25 C31 118.4(5) . . ?
C25 C26 C27 124.6(6) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C28 116.3(5) . . ?
C26 C27 C30 126.1(5) . 6_554 ?
C28 C27 C30 117.3(5) . 6_554 ?
C23 C28 C27 120.7(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O10 C29 O9 126.2(6) . . ?
O10 C29 C23 119.0(6) . . ?
O9 C29 C23 114.7(5) . . ?
O11 C30 O12 128.1(6) . . ?
O11 C30 C27 116.9(5) . 6 ?
O12 C30 C27 115.0(4) . 6 ?
C34 C31 C32 116.5(5) . . ?
C34 C31 C25 121.5(5) . . ?
C32 C31 C25 120.8(5) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N2 C33 C32 119.0(3) . 3_655 ?
N2 C33 C32 119.0(3) . . ?
C32 C33 C32 121.9(7) 3_655 . ?
C31 C34 C31 123.8(7) 3_655 . ?
C31 C34 H34 118.1 3_655 . ?
C31 C34 H34 118.1 . . ?

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
O8 Cu1 Cu5 O7 -91.3(2) 2_554 . . 4_554 ?
O8 Cu1 Cu5 O7 -0.60(18) 4_554 . . 4_554 ?
O1 Cu1 Cu5 O7 178.6(2) 3 . . 4_554 ?
O1 Cu1 Cu5 O7 89.48(18) . . . 4_554 ?
O14 Cu1 Cu5 O7 -45.95(15) . . . 4_554 ?
O8 Cu1 Cu5 O7 0.60(18) 2_554 . . 2_554 ?
O8 Cu1 Cu5 O7 91.3(2) 4_554 . . 2_554 ?
O1 Cu1 Cu5 O7 -89.48(18) 3 . . 2_554 ?
O1 Cu1 Cu5 O7 -178.6(2) . . . 2_554 ?
O14 Cu1 Cu5 O7 45.95(15) . . . 2_554 ?
O8 Cu1 Cu5 O2 90.59(18) 2_554 . . 3 ?
O8 Cu1 Cu5 O2 -178.7(2) 4_554 . . 3 ?
O1 Cu1 Cu5 O2 0.52(18) 3 . . 3 ?
O1 Cu1 Cu5 O2 -88.6(2) . . . 3 ?
O14 Cu1 Cu5 O2 135.94(15) . . . 3 ?
O8 Cu1 Cu5 O2 178.7(2) 2_554 . . . ?
O8 Cu1 Cu5 O2 -90.60(18) 4_554 . . . ?
O1 Cu1 Cu5 O2 88.6(2) 3 . . . ?
O1 Cu1 Cu5 O2 -0.52(18) . . . . ?
O14 Cu1 Cu5 O2 -135.94(15) . . . . ?
O8 Cu1 Cu5 O13 134.65(12) 2_554 . . . ?
O8 Cu1 Cu5 O13 -134.65(12) 4_554 . . . ?
O1 Cu1 Cu5 O13 44.57(12) 3 . . . ?
O1 Cu1 Cu5 O13 -44.57(12) . . . . ?
O14 Cu1 Cu5 O13 180.000(6) . . . . ?
O3 Cu2 Cu7 O4 0.52(18) . . . . ?
O5 Cu2 Cu7 O4 -178.88(19) 7 . . . ?
O12 Cu2 Cu7 O4 92.44(16) . . . . ?
O10 Cu2 Cu7 O4 -88.03(17) . . . . ?
O15 Cu2 Cu7 O4 145.5(17) . . . . ?
O3 Cu2 Cu7 O11 -91.64(17) . . . . ?
O5 Cu2 Cu7 O11 88.97(17) 7 . . . ?
O12 Cu2 Cu7 O11 0.28(15) . . . . ?
O10 Cu2 Cu7 O11 179.82(16) . . . . ?
O15 Cu2 Cu7 O11 53.3(17) . . . . ?
O3 Cu2 Cu7 O9 89.08(17) . . . . ?
O5 Cu2 Cu7 O9 -90.31(17) 7 . . . ?
O12 Cu2 Cu7 O9 -179.00(15) . . . . ?
O10 Cu2 Cu7 O9 0.54(15) . . . . ?
O15 Cu2 Cu7 O9 -126.0(17) . . . . ?
O3 Cu2 Cu7 O6 179.81(19) . . . 7 ?
O5 Cu2 Cu7 O6 0.41(18) 7 . . 7 ?
O12 Cu2 Cu7 O6 -88.27(16) . . . 7 ?
O10 Cu2 Cu7 O6 91.26(17) . . . 7 ?
O15 Cu2 Cu7 O6 -35.3(17) . . . 7 ?
O3 Cu2 Cu7 O16 38.4(12) . . . . ?
O5 Cu2 Cu7 O16 -140.9(12) 7 . . . ?
O12 Cu2 Cu7 O16 130.4(12) . . . . ?
O10 Cu2 Cu7 O16 -50.1(12) . . . . ?
O15 Cu2 Cu7 O16 -177(2) . . . . ?
O8 Cu1 O1 C7 -5.6(11) 2_554 . . . ?
O8 Cu1 O1 C7 79.5(4) 4_554 . . . ?
O1 Cu1 O1 C7 -87.4(4) 3 . . . ?
O14 Cu1 O1 C7 175.7(4) . . . . ?
Cu5 Cu1 O1 C7 -2.3(4) . . . . ?
O7 Cu5 O2 C7 -81.7(5) 4_554 . . . ?
O7 Cu5 O2 C7 13.1(15) 2_554 . . . ?
O2 Cu5 O2 C7 87.1(5) 3 . . . ?
O13 Cu5 O2 C7 -178.7(5) . . . . ?
Cu1 Cu5 O2 C7 3.6(5) . . . . ?
O5 Cu2 O3 C8 -1.0(11) 7 . . . ?
O12 Cu2 O3 C8 -87.4(4) . . . . ?
O10 Cu2 O3 C8 80.7(4) . . . . ?
O15 Cu2 O3 C8 179.1(4) . . . . ?
Cu7 Cu2 O3 C8 -3.6(4) . . . . ?
O11 Cu7 O4 C8 87.1(5) . . . . ?
O9 Cu7 O4 C8 -81.3(5) . . . . ?
O6 Cu7 O4 C8 -1.0(12) 7 . . . ?
O16 Cu7 O4 C8 -173.6(5) . . . . ?
Cu2 Cu7 O4 C8 2.5(4) . . . . ?
O4 Cu7 O9 C29 83.9(4) . . . . ?
O11 Cu7 O9 C29 -4.0(10) . . . . ?
O6 Cu7 O9 C29 -84.7(4) 7 . . . ?
O16 Cu7 O9 C29 174.7(4) . . . . ?
Cu2 Cu7 O9 C29 -0.4(4) . . . . ?
O3 Cu2 O10 C29 -84.7(4) . . . . ?
O5 Cu2 O10 C29 81.8(4) 7 . . . ?
O12 Cu2 O10 C29 1.3(10) . . . . ?
O15 Cu2 O10 C29 175.3(4) . . . . ?
Cu7 Cu2 O10 C29 -0.9(4) . . . . ?
O4 Cu7 O11 C30 -89.4(4) . . . . ?
O9 Cu7 O11 C30 -1.9(10) . . . . ?
O6 Cu7 O11 C30 79.1(4) 7 . . . ?
O16 Cu7 O11 C30 179.4(4) . . . . ?
Cu2 Cu7 O11 C30 -5.5(4) . . . . ?
O3 Cu2 O12 C30 88.2(4) . . . . ?
O5 Cu2 O12 C30 -78.2(4) 7 . . . ?
O10 Cu2 O12 C30 2.5(9) . . . . ?
O15 Cu2 O12 C30 -171.5(4) . . . . ?
Cu7 Cu2 O12 C30 4.8(4) . . . . ?
C6 C1 C2 C3 2.5(9) . . . . ?
C7 C1 C2 C3 -170.3(6) . . . . ?
C1 C2 C3 C4 -5.1(10) . . . . ?
C1 C2 C3 C8 178.3(5) . . . . ?
C2 C3 C4 C5 5.0(10) . . . . ?
C8 C3 C4 C5 -178.4(6) . . . . ?
C3 C4 C5 C6 -2.5(10) . . . . ?
C3 C4 C5 C9 179.2(6) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
C7 C1 C6 C5 172.7(6) . . . . ?
C4 C5 C6 C1 -0.2(10) . . . . ?
C9 C5 C6 C1 178.1(6) . . . . ?
Cu1 O1 C7 O2 5.7(8) . . . . ?
Cu1 O1 C7 C1 -175.9(4) . . . . ?
Cu5 O2 C7 O1 -6.7(9) . . . . ?
Cu5 O2 C7 C1 174.8(4) . . . . ?
C2 C1 C7 O1 -177.2(5) . . . . ?
C6 C1 C7 O1 10.1(9) . . . . ?
C2 C1 C7 O2 1.3(9) . . . . ?
C6 C1 C7 O2 -171.3(6) . . . . ?
Cu7 O4 C8 O3 -6.8(9) . . . . ?
Cu7 O4 C8 C3 165.1(4) . . . . ?
Cu2 O3 C8 O4 7.4(9) . . . . ?
Cu2 O3 C8 C3 -164.7(4) . . . . ?
C4 C3 C8 O4 3.2(9) . . . . ?
C2 C3 C8 O4 179.8(6) . . . . ?
C4 C3 C8 O3 176.3(6) . . . . ?
C2 C3 C8 O3 -7.2(8) . . . . ?
C6 C5 C9 C14 -42.7(10) . . . . ?
C4 C5 C9 C14 135.6(7) . . . . ?
C6 C5 C9 C10 133.8(7) . . . . ?
C4 C5 C9 C10 -47.9(10) . . . . ?
C14 C9 C10 C11 0.5(12) . . . . ?
C5 C9 C10 C11 -176.0(7) . . . . ?
C9 C10 C11 C12 -6.6(14) . . . . ?
C9 C10 C11 N1 -172.6(8) . . . . ?
C10 C11 C12 C13 7.2(14) . . . . ?
N1 C11 C12 C13 173.4(8) . . . . ?
C11 C12 C13 C14 -1.8(11) . . . . ?
C11 C12 C13 C15 -179.5(7) . . . . ?
C10 C9 C14 C13 4.8(11) . . . . ?
C5 C9 C14 C13 -178.7(6) . . . . ?
C12 C13 C14 C9 -4.1(10) . . . . ?
C15 C13 C14 C9 173.6(7) . . . . ?
C14 C13 C15 C20 -30.1(10) . . . . ?
C12 C13 C15 C20 147.5(7) . . . . ?
C14 C13 C15 C16 144.6(6) . . . . ?
C12 C13 C15 C16 -37.8(10) . . . . ?
C20 C15 C16 C17 -6.0(9) . . . . ?
C13 C15 C16 C17 178.9(6) . . . . ?
C15 C16 C17 C18 4.1(9) . . . . ?
C15 C16 C17 C21 -176.7(6) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C21 C17 C18 C19 -179.8(5) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C17 C18 C19 C22 -177.0(5) . . . . ?
C16 C15 C20 C19 4.7(9) . . . . ?
C13 C15 C20 C19 179.5(6) . . . . ?
C18 C19 C20 C15 -1.5(10) . . . . ?
C22 C19 C20 C15 174.6(6) . . . . ?
Cu2 O5 C21 O6 -1.7(9) 7_545 . . . ?
Cu2 O5 C21 C17 174.8(4) 7_545 . . . ?
Cu7 O6 C21 O5 1.1(9) 7_545 . . . ?
Cu7 O6 C21 C17 -175.3(4) 7_545 . . . ?
C16 C17 C21 O5 1.6(9) . . . . ?
C18 C17 C21 O5 -179.2(6) . . . . ?
C16 C17 C21 O6 178.4(6) . . . . ?
C18 C17 C21 O6 -2.4(9) . . . . ?
Cu1 O8 C22 O7 1.3(9) 2 . . . ?
Cu1 O8 C22 C19 -169.4(4) 2 . . . ?
Cu5 O7 C22 O8 -0.5(9) 2 . . . ?
Cu5 O7 C22 C19 170.1(4) 2 . . . ?
C18 C19 C22 O8 175.7(6) . . . . ?
C20 C19 C22 O8 -0.6(8) . . . . ?
C18 C19 C22 O7 4.2(8) . . . . ?
C20 C19 C22 O7 -172.0(6) . . . . ?
C28 C23 C24 C25 2.6(8) . . . . ?
C29 C23 C24 C25 -179.0(4) . . . . ?
C23 C24 C25 C26 0.7(8) . . . . ?
C23 C24 C25 C31 176.9(4) . . . . ?
C24 C25 C26 C27 -4.1(8) . . . . ?
C31 C25 C26 C27 -180.0(5) . . . . ?
C25 C26 C27 C28 3.6(8) . . . . ?
C25 C26 C27 C30 -169.9(5) . . . 6_554 ?
C24 C23 C28 C27 -3.0(8) . . . . ?
C29 C23 C28 C27 178.6(4) . . . . ?
C26 C27 C28 C23 0.1(7) . . . . ?
C30 C27 C28 C23 174.1(5) 6_554 . . . ?
Cu2 O10 C29 O9 1.0(7) . . . . ?
Cu2 O10 C29 C23 176.6(3) . . . . ?
Cu7 O9 C29 O10 -0.2(7) . . . . ?
Cu7 O9 C29 C23 -176.0(3) . . . . ?
C24 C23 C29 O10 -171.1(5) . . . . ?
C28 C23 C29 O10 7.2(7) . . . . ?
C24 C23 C29 O9 5.0(7) . . . . ?
C28 C23 C29 O9 -176.7(5) . . . . ?
Cu7 O11 C30 O12 12.0(7) . . . . ?
Cu7 O11 C30 C27 -168.9(3) . . . 6 ?
Cu2 O12 C30 O11 -11.5(7) . . . . ?
Cu2 O12 C30 C27 169.3(3) . . . 6 ?
C26 C25 C31 C34 61.6(9) . . . . ?
C24 C25 C31 C34 -114.4(8) . . . . ?
C26 C25 C31 C32 -131.2(7) . . . . ?
C24 C25 C31 C32 52.9(8) . . . . ?
C34 C31 C32 C33 0.3(12) . . . . ?
C25 C31 C32 C33 -167.6(7) . . . . ?
C31 C32 C33 N2 -177.4(9) . . . . ?
C31 C32 C33 C32 -0.8(15) . . . 3_655 ?
C32 C31 C34 C31 0.2(14) . . . 3_655 ?
C25 C31 C34 C31 168.0(6) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.072

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 -0.021 0.027 10340 3248 ' '
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 'Solvothermal reactions'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Gas adsorption properties'
####################################################################### 
# 
# 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_HHU-4
_database_code_depnum_ccdc_archive 'CCDC 1566592'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        HHU-4
_chemical_name_common            HHU-4
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H30 Cu6 O33'
_chemical_formula_sum            'C66 H30 Cu6 O33'
_chemical_formula_weight         1732.20

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'

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

_cell_length_a                   24.6748(11)
_cell_length_b                   33.5109(15)
_cell_length_c                   18.4547(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15259.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.207
_cell_measurement_theta_max      28.230

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_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            100802
_diffrn_reflns_av_R_equivalents  0.1770
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7128
_reflns_number_gt                4107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_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)+(0.1164P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6843
_refine_ls_number_parameters     266
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.710148(15) 0.732709(11) 0.46324(2) 0.03311(10) Uani 1 1 d . . .
O1 O 0.5000 0.5794(2) 0.6530(6) 0.118(3) Uani 0.50 2 d SP A .
H1A H 0.4692 0.5751 0.6351 0.176 Uiso 0.25 1 calc PR . .
Cu2 Cu 1.0000 0.56029(2) 0.7500 0.0398(2) Uani 1 4 d S . .
Cu3 Cu 1.0000 0.63933(2) 0.7500 0.0436(3) Uani 1 4 d S . .
C1 C 0.5000 0.6872(2) 0.7500 0.043(2) Uani 1 4 d S . .
H1 H 0.5000 0.7156 0.7500 0.051 Uiso 1 4 calc SR . .
C2 C 0.54820(18) 0.67005(14) 0.7500 0.0547(17) Uani 1 2 d S . .
C3 C 0.5498(3) 0.6343(2) 0.7045(4) 0.065(3) Uani 0.50 1 d P A -1
H3 H 0.5836 0.6245 0.6873 0.078 Uiso 0.50 1 calc PR A -1
C5 C 0.60103(16) 0.69369(14) 0.7500 0.0331(13) Uani 1 2 d S . .
C6 C 0.62320(12) 0.70492(10) 0.68662(18) 0.0424(10) Uani 1 1 d . . .
H6 H 0.6062 0.6976 0.6424 0.051 Uiso 1 1 calc R A .
C7 C 0.67227(13) 0.72787(9) 0.68492(17) 0.0382(9) Uani 1 1 d . A .
C8 C 0.69446(18) 0.73843(12) 0.7500 0.0373(13) Uani 1 2 d S . .
H8 H 0.7268 0.7538 0.7500 0.045 Uiso 1 2 calc SR A .
C9 C 0.69785(12) 0.73851(9) 0.61754(18) 0.0376(9) Uani 1 1 d . . .
C10 C 0.81545(13) 0.64320(9) 0.5400(2) 0.0434(10) Uani 1 1 d . . .
C11 C 0.86176(13) 0.63986(10) 0.5823(2) 0.0480(11) Uani 1 1 d . . .
H11 H 0.8812 0.6632 0.5956 0.058 Uiso 1 1 calc R . .
C12 C 0.88004(13) 0.60287(9) 0.6056(2) 0.0453(10) Uani 1 1 d . . .
C13 C 0.85239(12) 0.56892(10) 0.5847(2) 0.0507(11) Uani 1 1 d . . .
H13 H 0.8653 0.5436 0.6001 0.061 Uiso 1 1 calc R . .
C14 C 0.80516(13) 0.57081(10) 0.5409(2) 0.0483(11) Uani 1 1 d . . .
C15 C 0.78828(13) 0.60927(10) 0.51826(19) 0.0443(10) Uani 1 1 d . . .
H15 H 0.7576 0.6117 0.4875 0.053 Uiso 1 1 calc R . .
C16 C 0.79382(13) 0.68325(10) 0.52024(17) 0.0435(10) Uani 1 1 d . . .
C17 C 0.92598(12) 0.60108(10) 0.6549(2) 0.0473(11) Uani 1 1 d . . .
C18 C 0.77602(12) 0.53491(10) 0.5190(2) 0.0501(12) Uani 1 1 d . . .
C20 C 0.71911(14) 0.53460(12) 0.5212(3) 0.0777(16) Uani 1 1 d . . .
H20 H 0.6997 0.5575 0.5368 0.093 Uiso 1 1 calc R . .
C19 C 0.80230(17) 0.5000 0.5000 0.0434(15) Uani 1 2 d S . .
H19 H 0.8408 0.5000 0.5000 0.052 Uiso 1 2 calc SR . .
C21 C 0.69141(19) 0.5000 0.5000 0.087(3) Uani 1 2 d S . .
O2 O 0.67526(9) 0.72702(7) 0.55824(12) 0.0462(7) Uani 1 1 d . A .
O3 O 0.81846(9) 0.71394(6) 0.54517(12) 0.0466(7) Uani 1 1 d . . .
O4 O 0.75071(9) 0.68451(7) 0.48345(13) 0.0516(7) Uani 1 1 d . . .
C4 C 0.5000 0.6137(4) 0.6856(7) 0.076(3) Uani 0.50 2 d SPU . .
O5 O 0.94578(10) 0.63323(7) 0.67567(18) 0.0820(10) Uani 1 1 d . . .
O6 O 0.63522(15) 0.5000 0.5000 0.149(3) Uani 1 2 d S . .
H6A H 0.6239 0.5062 0.5414 0.224 Uiso 0.50 1 calc PR . .
O7 O 0.75669(9) 0.74397(7) 0.38083(12) 0.0495(7) Uani 1 1 d . . .
O8 O 0.64835(10) 0.70005(12) 0.40871(18) 0.1328(13) Uani 1 1 d . . .
O9 O 0.94334(8) 0.56667(6) 0.67504(14) 0.0473(7) Uani 1 1 d . . .
O10 O 1.0000 0.70386(18) 0.7500 0.106(2) Uani 1 4 d SU . .
O11 O 1.0000 0.49655(15) 0.7500 0.085(2) Uani 1 4 d S . .


_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 1.928(2) 13_666 ?
Cu1 O4 1.936(2) . ?
Cu1 O7 1.943(2) . ?
Cu1 O2 1.962(2) . ?
Cu1 O8 2.130(3) . ?
Cu1 Cu1 2.6555(7) 13_666 ?
O1 C4 1.298(15) . ?
O1 H1A 0.8400 . ?
Cu2 O9 1.978(2) 4_756 ?
Cu2 O9 1.978(2) . ?
Cu2 O9 1.978(2) 10_557 ?
Cu2 O9 1.978(2) 11_755 ?
Cu2 O11 2.136(5) . ?
Cu2 Cu3 2.6487(10) . ?
Cu3 O5 1.927(3) 4_756 ?
Cu3 O5 1.927(3) 10_557 ?
Cu3 O5 1.927(3) . ?
Cu3 O5 1.927(3) 11_755 ?
Cu3 O10 2.162(6) . ?
C1 C2 1.321(5) . ?
C1 C2 1.321(5) 11_655 ?
C1 H1 0.9500 . ?
C2 C3 1.464(8) 10_557 ?
C2 C3 1.464(8) . ?
C2 C5 1.525(6) . ?
C3 C4 1.451(9) . ?
C3 H3 0.9500 . ?
C5 C6 1.345(4) 10_557 ?
C5 C6 1.345(4) . ?
C6 C7 1.435(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(4) . ?
C7 C9 1.439(5) . ?
C8 C7 1.366(4) 10_557 ?
C8 H8 0.9500 . ?
C9 O7 1.266(4) 13_666 ?
C9 O2 1.287(4) . ?
C10 C15 1.379(5) . ?
C10 C11 1.389(5) . ?
C10 C16 1.490(5) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(5) . ?
C12 C17 1.455(5) . ?
C13 C14 1.420(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(5) . ?
C14 C18 1.458(5) . ?
C15 H15 0.9500 . ?
C16 O4 1.263(4) . ?
C16 O3 1.280(4) . ?
C17 O5 1.244(4) . ?
C17 O9 1.285(4) . ?
C18 C19 1.383(4) . ?
C18 C20 1.405(5) . ?
C20 C21 1.402(5) . ?
C20 H20 0.9500 . ?
C19 C18 1.383(4) 3_566 ?
C19 H19 0.9500 . ?
C21 O6 1.386(6) . ?
C21 C20 1.402(5) 3_566 ?
O3 Cu1 1.928(2) 13_666 ?
C4 C3 1.451(9) 11_655 ?
O6 H6A 0.8400 . ?
O7 C9 1.266(4) 13_666 ?

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 O4 167.96(10) 13_666 . ?
O3 Cu1 O7 88.46(10) 13_666 . ?
O4 Cu1 O7 90.42(10) . . ?
O3 Cu1 O2 90.08(10) 13_666 . ?
O4 Cu1 O2 88.49(10) . . ?
O7 Cu1 O2 167.84(9) . . ?
O3 Cu1 O8 100.15(12) 13_666 . ?
O4 Cu1 O8 91.86(12) . . ?
O7 Cu1 O8 98.81(11) . . ?
O2 Cu1 O8 93.33(11) . . ?
O3 Cu1 Cu1 84.70(7) 13_666 13_666 ?
O4 Cu1 Cu1 83.27(7) . 13_666 ?
O7 Cu1 Cu1 82.96(7) . 13_666 ?
O2 Cu1 Cu1 84.89(7) . 13_666 ?
O8 Cu1 Cu1 174.85(11) . 13_666 ?
C4 O1 H1A 109.5 . . ?
O9 Cu2 O9 167.60(13) 4_756 . ?
O9 Cu2 O9 89.93(13) 4_756 10_557 ?
O9 Cu2 O9 88.74(13) . 10_557 ?
O9 Cu2 O9 88.74(13) 4_756 11_755 ?
O9 Cu2 O9 89.93(13) . 11_755 ?
O9 Cu2 O9 167.60(13) 10_557 11_755 ?
O9 Cu2 O11 96.20(6) 4_756 . ?
O9 Cu2 O11 96.20(6) . . ?
O9 Cu2 O11 96.20(6) 10_557 . ?
O9 Cu2 O11 96.20(6) 11_755 . ?
O9 Cu2 Cu3 83.80(6) 4_756 . ?
O9 Cu2 Cu3 83.80(6) . . ?
O9 Cu2 Cu3 83.80(6) 10_557 . ?
O9 Cu2 Cu3 83.80(6) 11_755 . ?
O11 Cu2 Cu3 180.0 . . ?
O5 Cu3 O5 87.94(18) 4_756 10_557 ?
O5 Cu3 O5 167.80(14) 4_756 . ?
O5 Cu3 O5 90.77(18) 10_557 . ?
O5 Cu3 O5 90.77(18) 4_756 11_755 ?
O5 Cu3 O5 167.80(14) 10_557 11_755 ?
O5 Cu3 O5 87.94(18) . 11_755 ?
O5 Cu3 O10 96.10(7) 4_756 . ?
O5 Cu3 O10 96.10(7) 10_557 . ?
O5 Cu3 O10 96.10(7) . . ?
O5 Cu3 O10 96.10(7) 11_755 . ?
O5 Cu3 Cu2 83.90(7) 4_756 . ?
O5 Cu3 Cu2 83.90(7) 10_557 . ?
O5 Cu3 Cu2 83.90(7) . . ?
O5 Cu3 Cu2 83.90(7) 11_755 . ?
O10 Cu3 Cu2 180.000(1) . . ?
C2 C1 C2 128.4(7) . 11_655 ?
C2 C1 H1 115.8 . . ?
C2 C1 H1 115.8 11_655 . ?
C1 C2 C3 112.4(4) . 10_557 ?
C1 C2 C3 112.4(4) . . ?
C3 C2 C3 70.0(6) 10_557 . ?
C1 C2 C5 122.9(5) . . ?
C3 C2 C5 113.7(4) 10_557 . ?
C3 C2 C5 113.7(4) . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C6 C5 C6 120.8(4) 10_557 . ?
C6 C5 C2 119.5(2) 10_557 . ?
C6 C5 C2 119.5(2) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 C9 121.3(3) . . ?
C6 C7 C9 121.5(3) . . ?
C7 C8 C7 123.0(4) 10_557 . ?
C7 C8 H8 118.5 10_557 . ?
C7 C8 H8 118.5 . . ?
O7 C9 O2 122.8(3) 13_666 . ?
O7 C9 C7 118.9(3) 13_666 . ?
O2 C9 C7 118.1(3) . . ?
C15 C10 C11 119.8(3) . . ?
C15 C10 C16 119.8(3) . . ?
C11 C10 C16 120.3(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 C17 121.7(3) . . ?
C11 C12 C17 118.9(3) . . ?
C12 C13 C14 121.8(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 C18 121.6(3) . . ?
C13 C14 C18 121.7(3) . . ?
C10 C15 C14 121.4(3) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O4 C16 O3 124.5(3) . . ?
O4 C16 C10 117.6(3) . . ?
O3 C16 C10 117.8(3) . . ?
O5 C17 O9 123.8(3) . . ?
O5 C17 C12 117.6(3) . . ?
O9 C17 C12 118.6(3) . . ?
C19 C18 C20 118.0(3) . . ?
C19 C18 C14 122.5(3) . . ?
C20 C18 C14 119.4(3) . . ?
C21 C20 C18 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C18 C20 H20 120.5 . . ?
C18 C19 C18 124.1(4) 3_566 . ?
C18 C19 H19 118.0 3_566 . ?
C18 C19 H19 118.0 . . ?
O6 C21 C20 119.2(2) . 3_566 ?
O6 C21 C20 119.2(2) . . ?
C20 C21 C20 121.6(5) 3_566 . ?
C9 O2 Cu1 122.7(2) . . ?
C16 O3 Cu1 122.8(2) . 13_666 ?
C16 O4 Cu1 124.5(2) . . ?
O1 C4 C3 122.1(5) . 11_655 ?
O1 C4 C3 122.1(5) . . ?
C3 C4 C3 115.7(10) 11_655 . ?
C17 O5 Cu3 125.8(2) . . ?
C21 O6 H6A 109.5 . . ?
C9 O7 Cu1 126.5(2) 13_666 . ?
C17 O9 Cu2 122.3(2) . . ?

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
O9 Cu2 Cu3 O5 -1.02(11) 4_756 . . 4_756 ?
O9 Cu2 Cu3 O5 178.98(11) . . . 4_756 ?
O9 Cu2 Cu3 O5 89.58(11) 10_557 . . 4_756 ?
O9 Cu2 Cu3 O5 -90.42(11) 11_755 . . 4_756 ?
O11 Cu2 Cu3 O5 -46(16) . . . 4_756 ?
O9 Cu2 Cu3 O5 -89.58(11) 4_756 . . 10_557 ?
O9 Cu2 Cu3 O5 90.42(11) . . . 10_557 ?
O9 Cu2 Cu3 O5 1.02(11) 10_557 . . 10_557 ?
O9 Cu2 Cu3 O5 -178.98(11) 11_755 . . 10_557 ?
O11 Cu2 Cu3 O5 -134(16) . . . 10_557 ?
O9 Cu2 Cu3 O5 178.98(11) 4_756 . . . ?
O9 Cu2 Cu3 O5 -1.02(11) . . . . ?
O9 Cu2 Cu3 O5 -90.42(11) 10_557 . . . ?
O9 Cu2 Cu3 O5 89.58(11) 11_755 . . . ?
O11 Cu2 Cu3 O5 134(16) . . . . ?
O9 Cu2 Cu3 O5 90.42(11) 4_756 . . 11_755 ?
O9 Cu2 Cu3 O5 -89.58(11) . . . 11_755 ?
O9 Cu2 Cu3 O5 -178.98(11) 10_557 . . 11_755 ?
O9 Cu2 Cu3 O5 1.02(11) 11_755 . . 11_755 ?
O11 Cu2 Cu3 O5 46(16) . . . 11_755 ?
O9 Cu2 Cu3 O10 -135(100) 4_756 . . . ?
O9 Cu2 Cu3 O10 45(100) . . . . ?
O9 Cu2 Cu3 O10 -45(100) 10_557 . . . ?
O9 Cu2 Cu3 O10 135(100) 11_755 . . . ?
O11 Cu2 Cu3 O10 0(16) . . . . ?
C2 C1 C2 C3 -38.3(4) 11_655 . . 10_557 ?
C2 C1 C2 C3 38.3(4) 11_655 . . . ?
C2 C1 C2 C5 180.0 11_655 . . . ?
C1 C2 C3 C4 -20.7(9) . . . . ?
C3 C2 C3 C4 86.1(9) 10_557 . . . ?
C5 C2 C3 C4 -166.0(8) . . . . ?
C1 C2 C5 C6 88.2(4) . . . 10_557 ?
C3 C2 C5 C6 -53.1(6) 10_557 . . 10_557 ?
C3 C2 C5 C6 -130.6(5) . . . 10_557 ?
C1 C2 C5 C6 -88.2(4) . . . . ?
C3 C2 C5 C6 130.6(5) 10_557 . . . ?
C3 C2 C5 C6 53.1(6) . . . . ?
C6 C5 C6 C7 2.5(7) 10_557 . . . ?
C2 C5 C6 C7 178.7(3) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
C5 C6 C7 C9 177.0(3) . . . . ?
C6 C7 C8 C7 0.5(6) . . . 10_557 ?
C9 C7 C8 C7 -178.0(3) . . . 10_557 ?
C8 C7 C9 O7 4.0(5) . . . 13_666 ?
C6 C7 C9 O7 -174.4(3) . . . 13_666 ?
C8 C7 C9 O2 178.8(3) . . . . ?
C6 C7 C9 O2 0.4(5) . . . . ?
C15 C10 C11 C12 -2.5(5) . . . . ?
C16 C10 C11 C12 175.2(3) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C10 C11 C12 C17 -174.8(3) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C17 C12 C13 C14 175.3(3) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C12 C13 C14 C18 -179.9(3) . . . . ?
C11 C10 C15 C14 2.9(5) . . . . ?
C16 C10 C15 C14 -174.9(3) . . . . ?
C13 C14 C15 C10 -2.2(5) . . . . ?
C18 C14 C15 C10 178.9(3) . . . . ?
C15 C10 C16 O4 -0.2(5) . . . . ?
C11 C10 C16 O4 -178.0(3) . . . . ?
C15 C10 C16 O3 175.9(3) . . . . ?
C11 C10 C16 O3 -1.8(5) . . . . ?
C13 C12 C17 O5 -174.1(4) . . . . ?
C11 C12 C17 O5 2.1(5) . . . . ?
C13 C12 C17 O9 5.1(5) . . . . ?
C11 C12 C17 O9 -178.7(3) . . . . ?
C15 C14 C18 C19 140.1(3) . . . . ?
C13 C14 C18 C19 -38.8(5) . . . . ?
C15 C14 C18 C20 -43.8(6) . . . . ?
C13 C14 C18 C20 137.4(4) . . . . ?
C19 C18 C20 C21 -3.8(6) . . . . ?
C14 C18 C20 C21 179.9(3) . . . . ?
C20 C18 C19 C18 1.9(3) . . . 3_566 ?
C14 C18 C19 C18 178.1(4) . . . 3_566 ?
C18 C20 C21 O6 -178.1(3) . . . . ?
C18 C20 C21 C20 1.9(3) . . . 3_566 ?
O7 C9 O2 Cu1 3.2(4) 13_666 . . . ?
C7 C9 O2 Cu1 -171.3(2) . . . . ?
O3 Cu1 O2 C9 -86.5(2) 13_666 . . . ?
O4 Cu1 O2 C9 81.5(2) . . . . ?
O7 Cu1 O2 C9 -3.4(6) . . . . ?
O8 Cu1 O2 C9 173.3(3) . . . . ?
Cu1 Cu1 O2 C9 -1.8(2) 13_666 . . . ?
O4 C16 O3 Cu1 5.2(5) . . . 13_666 ?
C10 C16 O3 Cu1 -170.6(2) . . . 13_666 ?
O3 C16 O4 Cu1 -4.8(5) . . . . ?
C10 C16 O4 Cu1 171.0(2) . . . . ?
O3 Cu1 O4 C16 0.2(6) 13_666 . . . ?
O7 Cu1 O4 C16 84.8(3) . . . . ?
O2 Cu1 O4 C16 -83.1(3) . . . . ?
O8 Cu1 O4 C16 -176.4(3) . . . . ?
Cu1 Cu1 O4 C16 1.9(2) 13_666 . . . ?
C2 C3 C4 O1 -171.5(10) . . . . ?
C2 C3 C4 C3 9.4(16) . . . 11_655 ?
O9 C17 O5 Cu3 -7.8(5) . . . . ?
C12 C17 O5 Cu3 171.4(2) . . . . ?
O5 Cu3 O5 C17 4.7(3) 4_756 . . . ?
O5 Cu3 O5 C17 -79.1(3) 10_557 . . . ?
O5 Cu3 O5 C17 88.7(3) 11_755 . . . ?
O10 Cu3 O5 C17 -175.3(3) . . . . ?
Cu2 Cu3 O5 C17 4.7(3) . . . . ?
O3 Cu1 O7 C9 83.7(3) 13_666 . . 13_666 ?
O4 Cu1 O7 C9 -84.3(3) . . . 13_666 ?
O2 Cu1 O7 C9 0.5(6) . . . 13_666 ?
O8 Cu1 O7 C9 -176.2(3) . . . 13_666 ?
Cu1 Cu1 O7 C9 -1.1(2) 13_666 . . 13_666 ?
O5 C17 O9 Cu2 6.1(5) . . . . ?
C12 C17 O9 Cu2 -173.1(2) . . . . ?
O9 Cu2 O9 C17 -1.9(2) 4_756 . . . ?
O9 Cu2 O9 C17 82.0(3) 10_557 . . . ?
O9 Cu2 O9 C17 -85.7(3) 11_755 . . . ?
O11 Cu2 O9 C17 178.1(2) . . . . ?
Cu3 Cu2 O9 C17 -1.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.092

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.005 -0.008 10156 3754 ' '
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 'Solvothermal reactions'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Gas adsorption properties'
