# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1043333'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 N3 O8'
_chemical_formula_weight         519.50

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4117(4)
_cell_length_b                   12.1658(6)
_cell_length_c                   14.2115(7)
_cell_angle_alpha                85.918(3)
_cell_angle_beta                 77.087(3)
_cell_angle_gamma                77.944(3)
_cell_volume                     1221.08(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4445
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.62

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18683
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.49
_reflns_number_total             5054
_reflns_number_gt                3667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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. 
;

_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)+(0.0459P)²+0.4353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5054
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
O1 O 0.5650(2) 0.57422(10) 0.13154(9) 0.0416(3) Uani 1 1 d . . .
O2 O 0.34753(18) 0.72779(9) 0.17788(8) 0.0347(3) Uani 1 1 d . . .
O3 O -0.1745(2) 1.20594(11) 0.40677(10) 0.0556(4) Uani 1 1 d . . .
O4 O -0.07181(18) 1.06122(10) 0.30757(8) 0.0357(3) Uani 1 1 d . . .
O5 O 0.2686(2) 1.24253(11) -0.28020(9) 0.0535(4) Uani 1 1 d . . .
O6 O 0.14469(18) 1.22084(10) -0.12369(8) 0.0357(3) Uani 1 1 d . . .
O7 O 0.2487(2) 0.65991(12) 0.89667(10) 0.0537(4) Uani 1 1 d . . .
H7C H 0.3317 0.6904 0.8606 0.064 Uiso 1 1 d R . .
H7D H 0.2877 0.5900 0.8984 0.064 Uiso 1 1 d R . .
O8 O 0.4832(2) 0.22362(11) 0.20526(10) 0.0482(4) Uani 1 1 d . . .
H8A H 0.4767 0.1925 0.2603 0.058 Uiso 1 1 d R . .
H8B H 0.3742 0.2547 0.1986 0.058 Uiso 1 1 d R . .
N1 N 0.2757(3) 0.48493(15) 0.47600(12) 0.0474(4) Uani 1 1 d . . .
N2 N -0.3524(3) 0.87333(17) 0.60845(13) 0.0531(5) Uani 1 1 d . . .
N3 N -0.1582(2) 1.61369(13) -0.18493(11) 0.0406(4) Uani 1 1 d . . .
C1 C 0.4197(3) 0.43256(16) 0.41050(14) 0.0416(5) Uani 1 1 d . . .
H1A H 0.4853 0.3608 0.4275 0.050 Uiso 1 1 calc R . .
C2 C 0.4793(3) 0.47612(15) 0.31949(13) 0.0355(4) Uani 1 1 d . . .
H2A H 0.5826 0.4350 0.2752 0.043 Uiso 1 1 calc R . .
C3 C 0.3863(3) 0.58083(14) 0.29363(12) 0.0310(4) Uani 1 1 d . . .
C4 C 0.2396(3) 0.63775(16) 0.36128(13) 0.0390(5) Uani 1 1 d . . .
H4A H 0.1742 0.7107 0.3469 0.047 Uiso 1 1 calc R . .
C5 C 0.1899(3) 0.58637(18) 0.45047(14) 0.0485(5) Uani 1 1 d . . .
H5A H 0.0880 0.6260 0.4965 0.058 Uiso 1 1 calc R . .
C6 C 0.4445(3) 0.62537(14) 0.19312(13) 0.0305(4) Uani 1 1 d . . .
C7 C 0.3886(3) 0.77129(14) 0.07970(12) 0.0331(4) Uani 1 1 d . . .
H7A H 0.3439 0.7270 0.0370 0.040 Uiso 1 1 calc R . .
H7B H 0.5268 0.7644 0.0569 0.040 Uiso 1 1 calc R . .
C8 C 0.2929(2) 0.89202(13) 0.07509(12) 0.0283(4) Uani 1 1 d . . .
C9 C 0.1965(3) 0.95326(14) 0.15606(12) 0.0299(4) Uani 1 1 d . . .
H9A H 0.1886 0.9184 0.2184 0.036 Uiso 1 1 calc R . .
C10 C -0.3765(3) 0.9816(2) 0.62548(15) 0.0557(6) Uani 1 1 d . . .
H10A H -0.4394 1.0066 0.6884 0.067 Uiso 1 1 calc R . .
C11 C -0.3159(3) 1.06041(19) 0.55750(14) 0.0456(5) Uani 1 1 d . . .
H11A H -0.3375 1.1373 0.5732 0.055 Uiso 1 1 calc R . .
C12 C -0.2234(3) 1.02458(16) 0.46627(12) 0.0335(4) Uani 1 1 d . . .
C13 C -0.1960(3) 0.91204(16) 0.44735(14) 0.0410(5) Uani 1 1 d . . .
H13A H -0.1325 0.8844 0.3853 0.049 Uiso 1 1 calc R . .
C14 C -0.2625(3) 0.84041(19) 0.52027(16) 0.0518(6) Uani 1 1 d . . .
H14A H -0.2429 0.7630 0.5066 0.062 Uiso 1 1 calc R . .
C15 C -0.1558(3) 1.10827(15) 0.39190(12) 0.0334(4) Uani 1 1 d . . .
C16 C 0.0104(3) 1.13438(14) 0.23254(12) 0.0357(4) Uani 1 1 d . . .
H16A H 0.0999 1.1701 0.2559 0.043 Uiso 1 1 calc R . .
H16B H -0.0900 1.1944 0.2149 0.043 Uiso 1 1 calc R . .
C17 C 0.1116(3) 1.06531(14) 0.14628(12) 0.0293(4) Uani 1 1 d . . .
C18 C 0.1247(2) 1.11650(14) 0.05535(12) 0.0294(4) Uani 1 1 d . . .
H18A H 0.0663 1.1931 0.0487 0.035 Uiso 1 1 calc R . .
C19 C -0.1672(3) 1.54332(16) -0.10876(13) 0.0398(5) Uani 1 1 d . . .
H19A H -0.2501 1.5690 -0.0499 0.048 Uiso 1 1 calc R . .
C20 C -0.0628(3) 1.43522(15) -0.11051(13) 0.0347(4) Uani 1 1 d . . .
H20A H -0.0727 1.3881 -0.0541 0.042 Uiso 1 1 calc R . .
C21 C 0.0566(3) 1.39691(14) -0.19626(12) 0.0296(4) Uani 1 1 d . . .
C22 C 0.0700(3) 1.46968(15) -0.27596(13) 0.0344(4) Uani 1 1 d . . .
H22A H 0.1523 1.4466 -0.3357 0.041 Uiso 1 1 calc R . .
C23 C -0.0394(3) 1.57633(15) -0.26620(14) 0.0393(5) Uani 1 1 d . . .
H23A H -0.0294 1.6262 -0.3208 0.047 Uiso 1 1 calc R . .
C24 C 0.1686(3) 1.28002(15) -0.20642(12) 0.0319(4) Uani 1 1 d . . .
C25 C 0.2449(3) 1.10584(14) -0.12666(12) 0.0323(4) Uani 1 1 d . . .
H25A H 0.3804 1.1025 -0.1555 0.039 Uiso 1 1 calc R . .
H25B H 0.1940 1.0621 -0.1671 0.039 Uiso 1 1 calc R . .
C26 C 0.2227(2) 1.05623(14) -0.02587(12) 0.0279(4) Uani 1 1 d . . .
C27 C 0.3059(3) 0.94455(14) -0.01557(12) 0.0300(4) Uani 1 1 d . . .
H27A H 0.3729 0.9031 -0.0712 0.036 Uiso 1 1 calc 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
O1 C6 1.203(2) . ?
O2 C6 1.332(2) . ?
O2 C7 1.446(2) . ?
O3 C15 1.196(2) . ?
O4 C15 1.329(2) . ?
O4 C16 1.450(2) . ?
O5 C24 1.198(2) . ?
O6 C24 1.331(2) . ?
O6 C25 1.439(2) . ?
O7 H7C 0.8400 . ?
O7 H7D 0.8400 . ?
O8 H8A 0.8400 . ?
O8 H8B 0.8400 . ?
N1 C1 1.330(3) . ?
N1 C5 1.331(3) . ?
N2 C10 1.324(3) . ?
N2 C14 1.327(3) . ?
N3 C19 1.330(2) . ?
N3 C23 1.330(2) . ?
C1 C2 1.376(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.383(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(3) . ?
C3 C6 1.494(2) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C7 C8 1.496(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.386(2) . ?
C8 C27 1.390(2) . ?
C9 C17 1.388(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.378(3) . ?
C12 C15 1.493(3) . ?
C13 C14 1.378(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C16 C17 1.498(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.386(2) . ?
C18 C26 1.386(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(2) . ?
C21 C24 1.488(2) . ?
C22 C23 1.377(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C25 C26 1.502(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.382(2) . ?
C27 H27A 0.9500 . ?

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
C6 O2 C7 115.20(13) . . ?
C15 O4 C16 116.06(13) . . ?
C24 O6 C25 116.28(13) . . ?
H7C O7 H7D 109.5 . . ?
H8A O8 H8B 109.5 . . ?
C1 N1 C5 116.42(17) . . ?
C10 N2 C14 116.72(19) . . ?
C19 N3 C23 117.08(17) . . ?
N1 C1 C2 123.89(18) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 118.87(18) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 118.16(17) . . ?
C4 C3 C6 123.00(16) . . ?
C2 C3 C6 118.81(16) . . ?
C3 C4 C5 118.48(18) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 124.1(2) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
O1 C6 O2 123.01(16) . . ?
O1 C6 C3 123.93(16) . . ?
O2 C6 C3 113.06(15) . . ?
O2 C7 C8 109.89(14) . . ?
O2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
O2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C27 119.25(15) . . ?
C9 C8 C7 123.39(15) . . ?
C27 C8 C7 117.34(15) . . ?
C8 C9 C17 120.21(15) . . ?
C8 C9 H9A 119.9 . . ?
C17 C9 H9A 119.9 . . ?
N2 C10 C11 124.1(2) . . ?
N2 C10 H10A 117.9 . . ?
C11 C10 H10A 117.9 . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C11 C12 C13 118.45(18) . . ?
C11 C12 C15 119.15(17) . . ?
C13 C12 C15 122.40(16) . . ?
C14 C13 C12 118.64(19) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
N2 C14 C13 123.8(2) . . ?
N2 C14 H14A 118.1 . . ?
C13 C14 H14A 118.1 . . ?
O3 C15 O4 124.15(17) . . ?
O3 C15 C12 123.85(16) . . ?
O4 C15 C12 112.00(15) . . ?
O4 C16 C17 108.51(13) . . ?
O4 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
O4 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C18 C17 C9 119.94(16) . . ?
C18 C17 C16 118.59(15) . . ?
C9 C17 C16 121.44(15) . . ?
C26 C18 C17 120.20(15) . . ?
C26 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
N3 C19 C20 123.63(18) . . ?
N3 C19 H19A 118.2 . . ?
C20 C19 H19A 118.2 . . ?
C19 C20 C21 118.48(16) . . ?
C19 C20 H20A 120.8 . . ?
C21 C20 H20A 120.8 . . ?
C20 C21 C22 118.66(17) . . ?
C20 C21 C24 122.42(15) . . ?
C22 C21 C24 118.91(16) . . ?
C23 C22 C21 118.17(17) . . ?
C23 C22 H22A 120.9 . . ?
C21 C22 H22A 120.9 . . ?
N3 C23 C22 123.95(17) . . ?
N3 C23 H23A 118.0 . . ?
C22 C23 H23A 118.0 . . ?
O5 C24 O6 123.42(17) . . ?
O5 C24 C21 124.43(15) . . ?
O6 C24 C21 112.15(15) . . ?
O6 C25 C26 109.31(13) . . ?
O6 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
O6 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C27 C26 C18 119.51(15) . . ?
C27 C26 C25 117.06(15) . . ?
C18 C26 C25 123.43(15) . . ?
C26 C27 C8 120.87(16) . . ?
C26 C27 H27A 119.6 . . ?
C8 C27 H27A 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_CuClO4
_database_code_depnum_ccdc_archive 'CCDC 1043334'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H102 Cl6 Cu3 N18 O48'
_chemical_formula_weight         2967.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   41.1895(11)
_cell_length_b                   20.6334(4)
_cell_length_c                   27.0979(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.772(3)
_cell_angle_gamma                90.00
_cell_volume                     17700.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8167
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      17.58

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6084
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8856
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145002
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         26.00
_reflns_number_total             17337
_reflns_number_gt                6902
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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. 
;

_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)+(0.1653P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17337
_refine_ls_number_parameters     879
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2965
_refine_ls_wR_factor_gt          0.2682
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      5.388
_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 0.5000 0.7499(2) 0.7500 0.0613(17) Uani 1 2 d S . .
Cu2 Cu 0.25288(12) 0.99004(19) 0.1136(2) 0.0820(17) Uani 1 1 d . . .
Cl1 Cl 0.6117(5) 0.9780(7) 0.9008(8) 0.149(5) Uani 1 1 d D . .
Cl2 Cl 0.8635(9) 1.1295(16) 0.8545(13) 0.301(14) Uani 1 1 d D . .
Cl3 Cl 0.708(3) 0.726(4) 0.220(4) 1.31(4) Uani 1 1 d DU . .
O1 O 0.4876(10) 0.5220(10) 0.9296(13) 0.105(9) Uani 1 1 d . . .
O2 O 0.5395(7) 0.4810(10) 0.9326(11) 0.077(6) Uani 1 1 d . . .
O3 O 0.4044(8) 0.2749(12) 1.0170(13) 0.099(8) Uani 1 1 d . . .
O4 O 0.4170(7) 0.3354(9) 0.9623(10) 0.071(6) Uani 1 1 d . . .
O5 O 0.3930(16) 0.247(2) 0.672(2) 0.23(3) Uani 1 1 d . . .
O6 O 0.4182(9) 0.2317(13) 0.7730(14) 0.110(9) Uani 1 1 d . . .
O7 O 0.4796(9) 0.9707(10) 0.5358(13) 0.094(8) Uani 1 1 d . . .
O8 O 0.5274(8) 1.0198(10) 0.6303(11) 0.084(7) Uani 1 1 d . . .
O9 O 0.4272(13) 1.314(2) 0.615(2) 0.154(15) Uani 1 1 d . . .
O10 O 0.3870(14) 1.2361(19) 0.5484(17) 0.159(16) Uani 1 1 d . . .
O11 O 0.4170(8) 1.2127(13) 0.3025(12) 0.103(8) Uani 1 1 d . . .
O12 O 0.4025(8) 1.1859(11) 0.3656(11) 0.091(7) Uani 1 1 d . . .
O13 O 0.5818(18) 1.000(4) 0.921(4) 0.55(10) Uani 1 1 d D . .
O14 O 0.6620(10) 1.003(4) 0.958(3) 0.40(5) Uani 1 1 d D . .
O15 O 0.611(3) 0.8963(10) 0.894(5) 0.82(16) Uani 1 1 d DU . .
O16 O 0.592(2) 1.012(5) 0.830(2) 0.68(12) Uani 1 1 d DU . .
O17 O 0.909(2) 1.129(6) 0.867(5) 0.93(5) Uani 1 1 d DU . .
O18 O 0.829(3) 1.180(5) 0.792(4) 0.62(10) Uani 1 1 d DU . .
O19 O 0.873(3) 1.156(5) 0.921(3) 0.62(12) Uani 1 1 d D . .
O20 O 0.843(4) 1.054(3) 0.837(5) 0.80(16) Uani 1 1 d DU . .
O21 O 0.714(5) 0.645(5) 0.223(7) 1.33(15) Uani 1 1 d DU . .
O22 O 0.720(3) 0.752(4) 0.290(4) 0.43(6) Uani 1 1 d D . .
O23 O 0.657(5) 0.745(10) 0.158(4) 1.43(18) Uani 1 1 d DU . .
O24 O 0.740(8) 0.763(11) 0.210(12) 2.0(4) Uani 1 1 d DU . .
N1 N 0.5039(8) 0.6788(10) 0.8054(11) 0.060(6) Uani 1 1 d . . .
N2 N 0.2943(9) 0.4481(13) 0.9141(13) 0.076(7) Uani 1 1 d . . .
N3 N 0.2998(9) 0.0744(13) 0.6466(15) 0.079(8) Uani 1 1 d . . .
N4 N 0.5010(8) 0.8201(9) 0.6982(11) 0.056(6) Uani 1 1 d . . .
N5 N 0.2917(10) 1.4228(13) 0.4466(15) 0.081(8) Uani 1 1 d . . .
N6 N 0.2969(8) 1.0567(12) 0.1747(13) 0.074(7) Uani 1 1 d . . .
N7 N 0.4211(12) 0.7541(13) 0.6739(16) 0.085(9) Uani 1 1 d . . .
N8 N 0.7503(12) 1.452(2) 0.2028(19) 0.118(13) Uani 1 1 d D . .
N9 N 0.2530(9) 1.0275(16) 0.0270(17) 0.095(9) Uani 1 1 d . . .
C1 C 0.5344(10) 0.6343(14) 0.8318(15) 0.069(8) Uani 1 1 d . . .
H1A H 0.5546 0.6379 0.8256 0.083 Uiso 1 1 calc R . .
C2 C 0.5375(10) 0.5837(13) 0.8674(14) 0.063(8) Uani 1 1 d . . .
H2A H 0.5596 0.5527 0.8854 0.075 Uiso 1 1 calc R . .
C3 C 0.5090(10) 0.5778(12) 0.8771(14) 0.059(7) Uani 1 1 d . . .
C4 C 0.4782(10) 0.6229(14) 0.8509(14) 0.065(8) Uani 1 1 d . . .
H4A H 0.4578 0.6204 0.8566 0.078 Uiso 1 1 calc R . .
C5 C 0.4769(10) 0.6732(13) 0.8152(15) 0.063(8) Uani 1 1 d . . .
H5A H 0.4552 0.7048 0.7971 0.076 Uiso 1 1 calc R . .
C6 C 0.5115(13) 0.5240(15) 0.9156(17) 0.078(10) Uani 1 1 d . . .
C7 C 0.5472(11) 0.4305(15) 0.9770(16) 0.089(11) Uani 1 1 d . . .
H7A H 0.5493 0.4508 1.0121 0.106 Uiso 1 1 calc R . .
H7B H 0.5745 0.4092 0.9965 0.106 Uiso 1 1 calc R . .
C8 C 0.3250(12) 0.4651(16) 0.9130(18) 0.085(10) Uani 1 1 d . . .
H8A H 0.3242 0.5069 0.8975 0.102 Uiso 1 1 calc R . .
C9 C 0.3579(11) 0.4245(16) 0.9333(15) 0.078(9) Uani 1 1 d . . .
H9A H 0.3784 0.4378 0.9297 0.093 Uiso 1 1 calc R . .
C10 C 0.3614(9) 0.3658(14) 0.9586(14) 0.062(8) Uani 1 1 d . . .
C11 C 0.3306(12) 0.3482(17) 0.9616(18) 0.088(10) Uani 1 1 d . . .
H11A H 0.3324 0.3082 0.9806 0.106 Uiso 1 1 calc R . .
C12 C 0.2972(12) 0.3894(19) 0.937(2) 0.096(11) Uani 1 1 d . . .
H12A H 0.2749 0.3751 0.9361 0.115 Uiso 1 1 calc R . .
C13 C 0.3964(11) 0.3202(16) 0.9827(16) 0.072(9) Uani 1 1 d . . .
C14 C 0.4514(10) 0.2910(14) 0.9811(16) 0.076(9) Uani 1 1 d . . .
H14A H 0.4746 0.2929 1.0281 0.091 Uiso 1 1 calc R . .
H14B H 0.4408 0.2459 0.9692 0.091 Uiso 1 1 calc R . .
C15 C 0.3046(14) 0.100(2) 0.6066(19) 0.110(13) Uani 1 1 d . . .
H15A H 0.2875 0.0852 0.5635 0.131 Uiso 1 1 calc R . .
C16 C 0.3348(14) 0.149(2) 0.627(2) 0.123(16) Uani 1 1 d . . .
H16A H 0.3366 0.1701 0.5978 0.148 Uiso 1 1 calc R . .
C17 C 0.3610(12) 0.165(2) 0.690(2) 0.097(12) Uani 1 1 d . . .
C18 C 0.3563(12) 0.1396(18) 0.7303(18) 0.090(11) Uani 1 1 d . . .
H18A H 0.3735 0.1534 0.7738 0.108 Uiso 1 1 calc R . .
C19 C 0.3265(12) 0.0940(19) 0.7079(18) 0.092(11) Uani 1 1 d . . .
H19A H 0.3242 0.0745 0.7373 0.111 Uiso 1 1 calc R . .
C20 C 0.393(2) 0.220(3) 0.712(3) 0.16(2) Uani 1 1 d . . .
C21 C 0.4520(16) 0.278(2) 0.796(2) 0.136(18) Uani 1 1 d . . .
H21A H 0.4415 0.3137 0.7646 0.163 Uiso 1 1 calc R . .
H21B H 0.4759 0.2568 0.8027 0.163 Uiso 1 1 calc R . .
C22 C 0.4661(11) 0.3052(16) 0.8576(17) 0.083(10) Uani 1 1 d . . .
C23 C 0.4959(12) 0.3522(16) 0.8855(19) 0.082(10) Uani 1 1 d . . .
H23A H 0.5058 0.3669 0.8640 0.098 Uiso 1 1 calc R . .
C24 C 0.5127(9) 0.3799(13) 0.9443(15) 0.063(8) Uani 1 1 d . . .
C25 C 0.4975(10) 0.3592(13) 0.9736(16) 0.070(9) Uani 1 1 d . . .
H25A H 0.5084 0.3779 1.0136 0.084 Uiso 1 1 calc R . .
C26 C 0.4666(10) 0.3116(14) 0.9472(16) 0.065(8) Uani 1 1 d . . .
C27 C 0.4505(11) 0.2855(15) 0.8883(17) 0.075(9) Uani 1 1 d . . .
H27A H 0.4287 0.2539 0.8686 0.090 Uiso 1 1 calc R . .
C28 C 0.4749(9) 0.8196(13) 0.6343(14) 0.057(7) Uani 1 1 d . . .
H28A H 0.4557 0.7846 0.6122 0.068 Uiso 1 1 calc R . .
C29 C 0.4746(10) 0.8673(13) 0.5996(14) 0.064(8) Uani 1 1 d . . .
H29A H 0.4558 0.8652 0.5541 0.077 Uiso 1 1 calc R . .
C30 C 0.5026(10) 0.9197(13) 0.6321(15) 0.058(7) Uani 1 1 d . . .
C31 C 0.5296(9) 0.9199(12) 0.6972(14) 0.055(7) Uani 1 1 d . . .
H31A H 0.5488 0.9549 0.7202 0.066 Uiso 1 1 calc R . .
C32 C 0.5292(10) 0.8694(13) 0.7297(15) 0.062(8) Uani 1 1 d . . .
H32A H 0.5490 0.8689 0.7753 0.074 Uiso 1 1 calc R . .
C33 C 0.5005(12) 0.9728(15) 0.593(2) 0.071(9) Uani 1 1 d . . .
C34 C 0.5329(12) 1.0717(16) 0.5986(19) 0.091(11) Uani 1 1 d . . .
H34A H 0.5348 1.0524 0.5671 0.109 Uiso 1 1 calc R . .
H34B H 0.5595 1.0954 0.6310 0.109 Uiso 1 1 calc R . .
C35 C 0.3229(12) 1.4376(18) 0.5062(19) 0.092(11) Uani 1 1 d . . .
H35A H 0.3223 1.4786 0.5216 0.110 Uiso 1 1 calc R . .
C36 C 0.3572(13) 1.397(2) 0.549(2) 0.102(12) Uani 1 1 d . . .
H36A H 0.3789 1.4095 0.5923 0.123 Uiso 1 1 calc R . .
C37 C 0.3585(14) 1.340(2) 0.527(2) 0.093(11) Uani 1 1 d . . .
C38 C 0.3268(16) 1.324(2) 0.466(2) 0.115(14) Uani 1 1 d . . .
H38A H 0.3272 1.2835 0.4490 0.138 Uiso 1 1 calc R . .
C39 C 0.2920(14) 1.368(2) 0.426(2) 0.108(13) Uani 1 1 d . . .
H39A H 0.2688 1.3556 0.3831 0.130 Uiso 1 1 calc R . .
C40 C 0.3940(17) 1.293(3) 0.569(3) 0.117(16) Uani 1 1 d . . .
C41 C 0.420(2) 1.189(3) 0.588(3) 0.18(3) Uani 1 1 d . . .
H41A H 0.4078 1.1467 0.5864 0.212 Uiso 1 1 calc R . .
H41B H 0.4397 1.2036 0.6333 0.212 Uiso 1 1 calc R . .
C42 C 0.3267(11) 1.0721(17) 0.1723(16) 0.083(10) Uani 1 1 d . . .
H42A H 0.3262 1.0542 0.1395 0.099 Uiso 1 1 calc R . .
C43 C 0.3594(11) 1.1146(19) 0.2172(18) 0.090(11) Uani 1 1 d . . .
H43A H 0.3809 1.1241 0.2148 0.108 Uiso 1 1 calc R . .
C44 C 0.3610(10) 1.1425(15) 0.2644(14) 0.064(8) Uani 1 1 d . . .
C45 C 0.3288(12) 1.1259(18) 0.2651(17) 0.089(11) Uani 1 1 d . . .
H45A H 0.3287 1.1430 0.2976 0.107 Uiso 1 1 calc R . .
C46 C 0.2970(12) 1.0852(19) 0.2197(19) 0.091(11) Uani 1 1 d . . .
H46A H 0.2744 1.0768 0.2198 0.110 Uiso 1 1 calc R . .
C47 C 0.3956(11) 1.1838(15) 0.3115(17) 0.071(9) Uani 1 1 d . . .
C48 C 0.4377(12) 1.2233(17) 0.4180(14) 0.092(12) Uani 1 1 d . . .
H48A H 0.4290 1.2688 0.4149 0.111 Uiso 1 1 calc R . .
H48B H 0.4610 1.2228 0.4163 0.111 Uiso 1 1 calc R . .
C49 C 0.4964(12) 1.1180(14) 0.5649(17) 0.076(9) Uani 1 1 d . . .
C50 C 0.4761(13) 1.1346(16) 0.5891(17) 0.090(11) Uani 1 1 d . . .
H50A H 0.4840 1.1133 0.6264 0.109 Uiso 1 1 calc R . .
C51 C 0.4452(15) 1.1804(17) 0.5605(18) 0.105(14) Uani 1 1 d . . .
C52 C 0.4314(13) 1.2103(16) 0.5028(18) 0.093(11) Uani 1 1 d . . .
H52A H 0.4087 1.2405 0.4812 0.112 Uiso 1 1 calc R . .
C53 C 0.4518(13) 1.1944(15) 0.4783(16) 0.081(11) Uani 1 1 d . . .
C54 C 0.4835(12) 1.1492(15) 0.5098(16) 0.077(10) Uani 1 1 d . . .
H54A H 0.4972 1.1387 0.4930 0.092 Uiso 1 1 calc R . .
C55 C 0.3885(17) 0.766(2) 0.637(2) 0.114(16) Uani 1 1 d . . .
C56 C 0.348(2) 0.788(4) 0.584(3) 0.29(6) Uani 1 1 d . . .
H56A H 0.3267 0.7555 0.5732 0.349 Uiso 1 1 calc R . .
H56B H 0.3464 0.7957 0.5473 0.349 Uiso 1 1 calc R . .
H56C H 0.3416 0.8288 0.5958 0.349 Uiso 1 1 calc R . .
C57 C 0.7506(14) 1.452(2) 0.242(2) 0.12(2) Uani 1 1 d D . .
C58 C 0.744(3) 1.458(8) 0.290(3) 0.45(11) Uani 1 1 d D . .
H58A H 0.7599 1.4234 0.3216 0.541 Uiso 1 1 calc R . .
H58B H 0.7141 1.4541 0.2678 0.541 Uiso 1 1 calc R . .
H58C H 0.7547 1.5002 0.3108 0.541 Uiso 1 1 calc R . .
C59 C 0.2554(14) 1.045(2) -0.009(2) 0.110(16) Uani 1 1 d . . .
C60 C 0.258(2) 1.059(4) -0.058(3) 0.23(4) Uani 1 1 d . . .
H60A H 0.2708 1.1020 -0.0501 0.274 Uiso 1 1 calc R . .
H60B H 0.2295 1.0592 -0.0999 0.274 Uiso 1 1 calc R . .
H60C H 0.2753 1.0264 -0.0576 0.274 Uiso 1 1 calc 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 N1 2.03(2) . ?
Cu1 N1 2.03(2) 2_656 ?
Cu1 N4 2.03(2) 2_656 ?
Cu1 N4 2.03(2) . ?
Cu2 N6 2.02(3) . ?
Cu2 N3 2.02(3) 6_565 ?
Cu2 N2 2.02(3) 7_566 ?
Cu2 N5 2.03(3) 4_545 ?
Cu2 N9 2.47(4) . ?
Cl1 O14 1.691(11) . ?
Cl1 O13 1.692(10) . ?
Cl1 O15 1.693(10) . ?
Cl1 O16 1.694(10) . ?
Cl2 O17 1.692(10) . ?
Cl2 O20 1.693(10) . ?
Cl2 O19 1.693(10) . ?
Cl2 O18 1.694(10) . ?
Cl3 O22 1.697(10) . ?
Cl3 O24 1.697(10) . ?
Cl3 O21 1.698(10) . ?
Cl3 O23 1.699(10) . ?
O1 C6 1.26(4) . ?
O2 C6 1.28(4) . ?
O2 C7 1.46(3) . ?
O3 C13 1.21(4) . ?
O4 C13 1.31(4) . ?
O4 C14 1.48(3) . ?
O5 C20 1.22(6) . ?
O6 C20 1.30(6) . ?
O6 C21 1.46(4) . ?
O7 C33 1.19(4) . ?
O8 C33 1.33(4) . ?
O8 C34 1.48(3) . ?
O9 C40 1.19(5) . ?
O10 C40 1.26(6) . ?
O10 C41 1.45(5) . ?
O11 C47 1.21(3) . ?
O12 C47 1.30(4) . ?
O12 C48 1.44(3) . ?
N1 C5 1.30(3) . ?
N1 C1 1.33(3) . ?
N2 C12 1.33(4) . ?
N2 C8 1.33(4) . ?
N2 Cu2 2.02(3) 7_566 ?
N3 C15 1.33(4) . ?
N3 C19 1.34(4) . ?
N3 Cu2 2.02(3) 6_566 ?
N4 C28 1.33(3) . ?
N4 C32 1.36(3) . ?
N5 C39 1.27(4) . ?
N5 C35 1.30(4) . ?
N5 Cu2 2.03(3) 4 ?
N6 C42 1.31(4) . ?
N6 C46 1.35(4) . ?
N7 C55 1.07(5) . ?
N8 C57 1.056(10) . ?
N9 C59 1.09(5) . ?
C1 C2 1.37(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.36(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.35(4) . ?
C3 C6 1.48(4) . ?
C4 C5 1.40(4) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C7 C24 1.51(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.37(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.35(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.37(4) . ?
C10 C13 1.48(4) . ?
C11 C12 1.37(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C26 1.47(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.41(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.36(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.32(5) . ?
C17 C20 1.55(6) . ?
C18 C19 1.34(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.47(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.35(4) . ?
C22 C27 1.40(4) . ?
C23 C24 1.39(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.36(4) . ?
C25 C26 1.39(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.39(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.36(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.41(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.36(4) . ?
C30 C33 1.49(4) . ?
C31 C32 1.37(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C34 C49 1.50(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.39(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.34(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.33(5) . ?
C37 C40 1.50(6) . ?
C38 C39 1.44(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C41 C51 1.63(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.40(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.36(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.38(4) . ?
C44 C47 1.44(4) . ?
C45 C46 1.37(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C48 C53 1.47(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.38(4) . ?
C49 C50 1.40(5) . ?
C50 C51 1.36(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.42(5) . ?
C52 C53 1.40(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.37(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.41(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.471(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.43(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 87.5(12) . 2_656 ?
N1 Cu1 N4 91.7(9) . 2_656 ?
N1 Cu1 N4 175.5(10) 2_656 2_656 ?
N1 Cu1 N4 175.5(10) . . ?
N1 Cu1 N4 91.7(9) 2_656 . ?
N4 Cu1 N4 89.3(12) 2_656 . ?
N6 Cu2 N3 89.0(11) . 6_565 ?
N6 Cu2 N2 91.1(11) . 7_566 ?
N3 Cu2 N2 175.5(12) 6_565 7_566 ?
N6 Cu2 N5 178.7(12) . 4_545 ?
N3 Cu2 N5 91.4(11) 6_565 4_545 ?
N2 Cu2 N5 88.4(11) 7_566 4_545 ?
N6 Cu2 N9 91.1(11) . . ?
N3 Cu2 N9 92.5(12) 6_565 . ?
N2 Cu2 N9 92.0(11) 7_566 . ?
N5 Cu2 N9 90.1(12) 4_545 . ?
O14 Cl1 O13 109.5(8) . . ?
O14 Cl1 O15 109.5(8) . . ?
O13 Cl1 O15 109.5(8) . . ?
O14 Cl1 O16 109.4(8) . . ?
O13 Cl1 O16 109.5(8) . . ?
O15 Cl1 O16 109.4(8) . . ?
O17 Cl2 O20 109.6(8) . . ?
O17 Cl2 O19 109.5(8) . . ?
O20 Cl2 O19 109.5(8) . . ?
O17 Cl2 O18 109.5(8) . . ?
O20 Cl2 O18 109.5(8) . . ?
O19 Cl2 O18 109.4(8) . . ?
O22 Cl3 O24 109.5(8) . . ?
O22 Cl3 O21 109.5(8) . . ?
O24 Cl3 O21 109.5(8) . . ?
O22 Cl3 O23 109.4(8) . . ?
O24 Cl3 O23 109.5(8) . . ?
O21 Cl3 O23 109.5(8) . . ?
C6 O2 C7 117(3) . . ?
C13 O4 C14 116(2) . . ?
C20 O6 C21 116(3) . . ?
C33 O8 C34 117(3) . . ?
C40 O10 C41 118(5) . . ?
C47 O12 C48 119(3) . . ?
C5 N1 C1 118(3) . . ?
C5 N1 Cu1 123(2) . . ?
C1 N1 Cu1 120(2) . . ?
C12 N2 C8 116(3) . . ?
C12 N2 Cu2 122(2) . 7_566 ?
C8 N2 Cu2 122(2) . 7_566 ?
C15 N3 C19 117(3) . . ?
C15 N3 Cu2 120(3) . 6_566 ?
C19 N3 Cu2 123(3) . 6_566 ?
C28 N4 C32 118(2) . . ?
C28 N4 Cu1 122.5(18) . . ?
C32 N4 Cu1 119.0(19) . . ?
C39 N5 C35 118(3) . . ?
C39 N5 Cu2 121(3) . 4 ?
C35 N5 Cu2 120(2) . 4 ?
C42 N6 C46 118(3) . . ?
C42 N6 Cu2 120(2) . . ?
C46 N6 Cu2 121(2) . . ?
C59 N9 Cu2 176(4) . . ?
N1 C1 C2 122(3) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C3 C2 118(3) . . ?
C4 C3 C6 120(3) . . ?
C2 C3 C6 122(3) . . ?
C3 C4 C5 119(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 123(3) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
O1 C6 O2 124(3) . . ?
O1 C6 C3 121(3) . . ?
O2 C6 C3 114(3) . . ?
O2 C7 C24 112(3) . . ?
O2 C7 H7A 109.1 . . ?
C24 C7 H7A 109.1 . . ?
O2 C7 H7B 109.1 . . ?
C24 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C9 123(3) . . ?
N2 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C10 C9 C8 120(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 118(3) . . ?
C9 C10 C13 123(3) . . ?
C11 C10 C13 119(3) . . ?
C12 C11 C10 119(3) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
N2 C12 C11 124(3) . . ?
N2 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
O3 C13 O4 125(3) . . ?
O3 C13 C10 123(3) . . ?
O4 C13 C10 112(3) . . ?
C26 C14 O4 108(2) . . ?
C26 C14 H14A 110.1 . . ?
O4 C14 H14A 110.1 . . ?
C26 C14 H14B 110.1 . . ?
O4 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
N3 C15 C16 121(4) . . ?
N3 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 117(4) . . ?
C17 C16 H16A 121.3 . . ?
C15 C16 H16A 121.3 . . ?
C18 C17 C16 121(4) . . ?
C18 C17 C20 122(4) . . ?
C16 C17 C20 117(4) . . ?
C17 C18 C19 118(4) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
N3 C19 C18 124(3) . . ?
N3 C19 H19A 118.0 . . ?
C18 C19 H19A 118.0 . . ?
O5 C20 O6 127(4) . . ?
O5 C20 C17 119(5) . . ?
O6 C20 C17 114(4) . . ?
O6 C21 C22 108(3) . . ?
O6 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O6 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C23 C22 C27 118(3) . . ?
C23 C22 C21 117(3) . . ?
C27 C22 C21 124(3) . . ?
C22 C23 C24 123(3) . . ?
C22 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
C25 C24 C23 118(3) . . ?
C25 C24 C7 119(3) . . ?
C23 C24 C7 123(3) . . ?
C24 C25 C26 122(3) . . ?
C24 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C27 C26 C25 118(3) . . ?
C27 C26 C14 122(3) . . ?
C25 C26 C14 120(3) . . ?
C26 C27 C22 120(3) . . ?
C26 C27 H27A 119.8 . . ?
C22 C27 H27A 119.8 . . ?
N4 C28 C29 123(3) . . ?
N4 C28 H28A 118.7 . . ?
C29 C28 H28A 118.7 . . ?
C28 C29 C30 119(3) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C31 C30 C29 119(3) . . ?
C31 C30 C33 123(3) . . ?
C29 C30 C33 118(3) . . ?
C30 C31 C32 120(3) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
N4 C32 C31 121(3) . . ?
N4 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
O7 C33 O8 125(3) . . ?
O7 C33 C30 124(3) . . ?
O8 C33 C30 111(3) . . ?
O8 C34 C49 111(3) . . ?
O8 C34 H34A 109.5 . . ?
C49 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
C49 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
N5 C35 C36 124(4) . . ?
N5 C35 H35A 117.9 . . ?
C36 C35 H35A 117.9 . . ?
C37 C36 C35 118(4) . . ?
C37 C36 H36A 121.2 . . ?
C35 C36 H36A 121.2 . . ?
C38 C37 C36 119(4) . . ?
C38 C37 C40 119(4) . . ?
C36 C37 C40 121(5) . . ?
C37 C38 C39 119(4) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
N5 C39 C38 121(4) . . ?
N5 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
O9 C40 O10 126(6) . . ?
O9 C40 C37 118(6) . . ?
O10 C40 C37 115(5) . . ?
O10 C41 C51 108(3) . . ?
O10 C41 H41A 110.2 . . ?
C51 C41 H41A 110.2 . . ?
O10 C41 H41B 110.2 . . ?
C51 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
N6 C42 C43 121(3) . . ?
N6 C42 H42A 119.3 . . ?
C43 C42 H42A 119.3 . . ?
C44 C43 C42 121(3) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 116(3) . . ?
C43 C44 C47 121(3) . . ?
C45 C44 C47 123(3) . . ?
C46 C45 C44 121(3) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
N6 C46 C45 122(3) . . ?
N6 C46 H46A 119.0 . . ?
C45 C46 H46A 119.0 . . ?
O11 C47 O12 123(3) . . ?
O11 C47 C44 123(3) . . ?
O12 C47 C44 113(3) . . ?
O12 C48 C53 108(2) . . ?
O12 C48 H48A 110.1 . . ?
C53 C48 H48A 110.1 . . ?
O12 C48 H48B 110.1 . . ?
C53 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C54 C49 C50 118(3) . . ?
C54 C49 C34 120(3) . . ?
C50 C49 C34 123(3) . . ?
C51 C50 C49 122(3) . . ?
C51 C50 H50A 119.2 . . ?
C49 C50 H50A 119.2 . . ?
C50 C51 C52 120(4) . . ?
C50 C51 C41 117(3) . . ?
C52 C51 C41 122(4) . . ?
C53 C52 C51 119(4) . . ?
C53 C52 H52A 120.7 . . ?
C51 C52 H52A 120.7 . . ?
C54 C53 C52 119(3) . . ?
C54 C53 C48 121(4) . . ?
C52 C53 C48 120(4) . . ?
C53 C54 C49 123(3) . . ?
C53 C54 H54A 118.5 . . ?
C49 C54 H54A 118.5 . . ?
N7 C55 C56 171(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 C58 170(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 C60 173(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.092
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.304 0.376 0.054 2675 860 ' '
2 0.804 0.876 0.054 2675 860 ' '
3 0.500 0.890 0.250 76 32 ' '
4 1.000 0.390 0.250 76 32 ' '
5 0.500 0.110 0.750 76 32 ' '
6 1.000 0.610 0.750 76 32 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_CuBF4
_database_code_depnum_ccdc_archive 'CCDC 1043335'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H102 Cu3 N18 O24'
_chemical_formula_weight         2370.82

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   Ibam

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

_cell_length_a                   20.6958(5)
_cell_length_b                   27.2441(9)
_cell_length_c                   31.2425(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17615.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4833
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.86

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4908
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140462
_diffrn_reflns_av_R_equivalents  0.1735
_diffrn_reflns_av_unetI/netI     0.1813
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8843
_reflns_number_gt                2457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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. 
;

_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)+(0.1286P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8843
_refine_ls_number_parameters     461
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.2580
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2720
_refine_ls_wR_factor_gt          0.2338
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      0.877
_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 -1.0000 0.0000 0.2500 0.0669(5) Uani 1 4 d SD . .
Cu2 Cu -0.76420(6) 0.38789(5) 0.0000 0.1003(5) Uani 1 2 d SD . .
O1 O -0.5321(3) 0.36169(18) 0.16054(16) 0.126(2) Uani 1 1 d . . .
O2 O -0.5791(2) 0.29068(19) 0.16215(16) 0.1010(15) Uani 1 1 d . . .
O3 O -0.7769(2) 0.19177(18) 0.23649(18) 0.1093(18) Uani 1 1 d . . .
O4 O -0.7317(2) 0.14497(16) 0.28714(15) 0.0887(14) Uani 1 1 d . . .
O5 O -0.4254(6) 0.0478(5) 0.1894(5) 0.359(7) Uani 1 1 d DU . .
O6 O -0.4959(4) 0.0965(2) 0.1564(2) 0.180(3) Uani 1 1 d . . .
N1 N -0.6990(3) 0.3702(3) 0.04622(18) 0.0870(17) Uani 1 1 d D . .
N2 N -0.9291(2) 0.05267(19) 0.25280(17) 0.0671(14) Uani 1 1 d . . .
N3 N -0.3281(3) 0.0955(3) 0.0458(2) 0.105(2) Uani 1 1 d D . .
N4 N -0.7288(5) 0.4695(3) 0.0000 0.110(3) Uani 1 2 d SD . .
N5 N -0.8014(5) 0.3055(3) 0.0000 0.118(3) Uani 1 2 d SD . .
N6 N -1.0000 0.0000 0.3254(2) 0.104(3) Uani 0.50 1 d PD C .
C3 C -0.6161(4) 0.3452(3) 0.1125(3) 0.073(2) Uani 1 1 d D . .
C1 C -0.6345(9) 0.3894(5) 0.0552(6) 0.112(7) Uani 0.50 1 d PD A 1
H1A H -0.6182 0.4131 0.0367 0.135 Uiso 0.50 1 calc PR A 1
C2 C -0.5979(7) 0.3760(8) 0.0871(6) 0.089(5) Uani 0.50 1 d PD A 1
H2A H -0.5573 0.3901 0.0904 0.107 Uiso 0.50 1 calc PR A 1
C4 C -0.6761(7) 0.3209(5) 0.1141(4) 0.076(4) Uani 0.50 1 d PD A 1
H4A H -0.6879 0.2986 0.1353 0.091 Uiso 0.50 1 calc PR A 1
C5 C -0.7155(7) 0.3344(5) 0.0799(5) 0.079(4) Uani 0.50 1 d PD A 1
H5A H -0.7558 0.3195 0.0781 0.095 Uiso 0.50 1 calc PR A 1
C1' C -0.6801(8) 0.4016(6) 0.0706(5) 0.093(5) Uani 0.50 1 d PDU A 2
H1'A H -0.6952 0.4334 0.0661 0.112 Uiso 0.50 1 calc PR A 2
C2' C -0.6384(8) 0.3945(5) 0.1041(5) 0.088(4) Uani 0.50 1 d PDU A 2
H2'A H -0.6248 0.4207 0.1210 0.105 Uiso 0.50 1 calc PR A 2
C4' C -0.6348(8) 0.3116(6) 0.0810(6) 0.112(6) Uani 0.50 1 d PD A 2
H4'A H -0.6213 0.2792 0.0838 0.134 Uiso 0.50 1 calc PR A 2
C5' C -0.6709(9) 0.3237(7) 0.0470(6) 0.130(6) Uani 0.50 1 d PDU A 2
H5'A H -0.6772 0.3017 0.0247 0.156 Uiso 0.50 1 calc PR A 2
C6 C -0.5709(4) 0.3347(3) 0.1466(2) 0.0755(19) Uani 1 1 d . A .
C7 C -0.5366(4) 0.2738(3) 0.1969(2) 0.106(2) Uani 1 1 d . . .
H7A H -0.5364 0.2975 0.2201 0.127 Uiso 1 1 calc R . .
H7B H -0.4927 0.2700 0.1864 0.127 Uiso 1 1 calc R . .
C8 C -0.8816(3) 0.0480(2) 0.28184(19) 0.0744(18) Uani 1 1 d . . .
H8A H -0.8823 0.0214 0.3005 0.089 Uiso 1 1 calc R . .
C9 C -0.8320(3) 0.0815(2) 0.2849(2) 0.0708(18) Uani 1 1 d . . .
H9A H -0.8002 0.0777 0.3056 0.085 Uiso 1 1 calc R . .
C10 C -0.8297(3) 0.1195(2) 0.2579(2) 0.0602(16) Uani 1 1 d . . .
C11 C -0.8768(3) 0.1232(2) 0.2279(2) 0.0684(17) Uani 1 1 d . . .
H11A H -0.8748 0.1484 0.2079 0.082 Uiso 1 1 calc R . .
C12 C -0.9268(3) 0.0909(2) 0.2265(2) 0.0691(18) Uani 1 1 d . . .
H12A H -0.9598 0.0957 0.2067 0.083 Uiso 1 1 calc R . .
C13 C -0.7766(3) 0.1571(3) 0.2580(3) 0.080(2) Uani 1 1 d . . .
C14 C -0.6816(3) 0.1806(3) 0.2943(2) 0.108(3) Uani 1 1 d . . .
H14A H -0.6594 0.1733 0.3209 0.130 Uiso 1 1 calc R . .
H14B H -0.7006 0.2130 0.2967 0.130 Uiso 1 1 calc R . .
C17 C -0.4180(8) 0.0773(4) 0.1144(5) 0.190(7) Uani 1 1 d D . .
C15 C -0.3518(8) 0.1287(8) 0.0674(5) 0.116(7) Uani 0.50 1 d PD B 1
H15A H -0.3359 0.1600 0.0622 0.140 Uiso 0.50 1 calc PR B 1
C16 C -0.4007(9) 0.1250(5) 0.0995(5) 0.111(7) Uani 0.50 1 d PDU B 1
H16A H -0.4206 0.1530 0.1104 0.134 Uiso 0.50 1 calc PR B 1
C18 C -0.4070(12) 0.0429(8) 0.0804(6) 0.233(11) Uani 0.50 1 d PDU B 1
H18A H -0.4331 0.0152 0.0793 0.279 Uiso 0.50 1 calc PR B 1
C19 C -0.3585(9) 0.0484(4) 0.0480(6) 0.166(8) Uani 0.50 1 d PDU B 1
H19A H -0.3474 0.0229 0.0296 0.199 Uiso 0.50 1 calc PR B 1
C15' C -0.3925(12) 0.1175(8) 0.0545(8) 0.153(10) Uani 0.50 1 d PDU B 2
H15B H -0.4093 0.1397 0.0348 0.184 Uiso 0.50 1 calc PR B 2
C16' C -0.4285(10) 0.1064(8) 0.0903(6) 0.109(7) Uani 0.50 1 d PDU B 2
H16B H -0.4654 0.1252 0.0949 0.131 Uiso 0.50 1 calc PR B 2
C18' C -0.3539(8) 0.0577(6) 0.1163(6) 0.146(8) Uani 0.50 1 d PD B 2
H18C H -0.3403 0.0414 0.1409 0.175 Uiso 0.50 1 calc PR B 2
C19' C -0.3117(7) 0.0627(5) 0.0820(5) 0.085(4) Uani 0.50 1 d PD B 2
H19B H -0.2729 0.0454 0.0818 0.102 Uiso 0.50 1 calc PR B 2
C20 C -0.4522(10) 0.0631(10) 0.1564(6) 0.361(13) Uani 1 1 d DU B .
C21 C -0.5476(6) 0.0867(3) 0.1898(5) 0.276(8) Uani 1 1 d . . .
H21A H -0.5312 0.0646 0.2116 0.331 Uiso 1 1 calc R . .
H21B H -0.5851 0.0716 0.1765 0.331 Uiso 1 1 calc R . .
C22 C -0.5628(3) 0.2248(3) 0.2124(3) 0.084(2) Uani 1 1 d . . .
C23 C -0.6073(3) 0.2232(3) 0.2435(2) 0.081(2) Uani 1 1 d . . .
H23A H -0.6207 0.2525 0.2560 0.097 Uiso 1 1 calc R . .
C24 C -0.6336(3) 0.1801(3) 0.2576(2) 0.089(2) Uani 1 1 d . . .
C25 C -0.6113(4) 0.1386(3) 0.2402(3) 0.111(3) Uani 1 1 d . . .
H25A H -0.6281 0.1089 0.2498 0.134 Uiso 1 1 calc R . .
C26 C -0.5666(4) 0.1377(3) 0.2104(3) 0.125(3) Uani 1 1 d . . .
C27 C -0.5411(3) 0.1818(3) 0.1939(3) 0.114(3) Uani 1 1 d . . .
H27A H -0.5112 0.1819 0.1718 0.137 Uiso 1 1 calc R . .
C28 C -0.7118(7) 0.5079(5) 0.0000 0.132(5) Uani 0.50 1 d P A .
C29 C -0.6866(10) 0.5609(6) 0.0000 0.266(11) Uani 1 2 d S . .
H29A H -0.6933 0.5753 0.0277 0.319 Uiso 0.50 1 calc PR A .
H29B H -0.7094 0.5797 -0.0212 0.319 Uiso 0.50 1 calc PR . .
H29C H -0.6412 0.5610 -0.0065 0.319 Uiso 0.50 1 calc PR . .
C30 C -0.8081(7) 0.2624(4) 0.0000 0.148(6) Uani 0.50 1 d PD A .
C31 C -0.8144(10) 0.2092(5) 0.0000 0.305(13) Uani 1 2 d SD . .
H31A H -0.8004 0.1964 -0.0271 0.366 Uiso 0.50 1 calc PR A .
H31B H -0.8588 0.2004 0.0047 0.366 Uiso 0.50 1 calc PR . .
H31C H -0.7882 0.1956 0.0224 0.366 Uiso 0.50 1 calc PR . .
C32 C -1.0000 0.0000 0.3627(3) 0.146(5) Uani 1 2 d SD . .
C33 C -0.980(2) -0.0171(16) 0.4053(6) 0.40(3) Uani 0.50 1 d PDU C -1
H33A H -0.9713 0.0107 0.4233 0.480 Uiso 0.50 1 calc PR C -1
H33B H -0.9416 -0.0367 0.4028 0.480 Uiso 0.50 1 calc PR C -1
H33C H -1.0139 -0.0364 0.4177 0.480 Uiso 0.50 1 calc PR C -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.054(4) . ?
Cu1 N2 2.054(4) 2_355 ?
Cu1 N2 2.054(4) 4_355 ?
Cu1 N2 2.054(4) 3 ?
Cu1 N6 2.354(7) . ?
Cu1 N6 2.354(7) 3 ?
Cu2 N3 2.000(6) 7_454 ?
Cu2 N3 2.000(6) 16_455 ?
Cu2 N1 2.035(6) . ?
Cu2 N1 2.035(6) 10 ?
Cu2 N4 2.341(7) . ?
Cu2 N5 2.374(8) . ?
O1 C6 1.172(7) . ?
O2 C6 1.305(7) . ?
O2 C7 1.470(7) . ?
O3 C13 1.159(7) . ?
O4 C13 1.341(8) . ?
O4 C14 1.438(7) . ?
O5 C20 1.242(9) . ?
O6 C20 1.282(19) . ?
O6 C21 1.518(10) . ?
N1 C1' 1.209(16) . ?
N1 C5' 1.395(18) . ?
N1 C1 1.460(18) . ?
N1 C5 1.475(14) . ?
N2 C12 1.329(6) . ?
N2 C8 1.343(7) . ?
N3 C15 1.230(19) . ?
N3 C19 1.430(5) . ?
N3 C19' 1.482(15) . ?
N3 C15' 1.49(3) . ?
N3 Cu2 2.000(6) 7_554 ?
N4 C28 1.102(13) . ?
N5 C30 1.180(6) . ?
N6 C32 1.166(6) . ?
C3 C2 1.22(2) . ?
C3 C4' 1.397(18) . ?
C3 C4 1.407(14) . ?
C3 C2' 1.444(17) . ?
C3 C6 1.447(9) . ?
C1 C2 1.30(2) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C4 C5 1.394(16) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C1' C2' 1.372(19) . ?
C1' H1'A 0.9300 . ?
C2' H2'A 0.9300 . ?
C4' C5' 1.340(18) . ?
C4' H4'A 0.9300 . ?
C5' H5'A 0.9300 . ?
C7 C22 1.521(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.377(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.334(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.355(7) . ?
C10 C13 1.504(8) . ?
C11 C12 1.358(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C24 1.517(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 C16' 1.11(2) . ?
C17 C16 1.426(4) . ?
C17 C18' 1.433(5) . ?
C17 C18 1.434(5) . ?
C17 C20 1.542(5) . ?
C15 C16 1.428(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C18 C19 1.433(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C15' C16' 1.38(3) . ?
C15' H15B 0.9300 . ?
C16' H16B 0.9300 . ?
C18' C19' 1.389(18) . ?
C18' H18C 0.9300 . ?
C19' H19B 0.9300 . ?
C21 C26 1.582(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.338(8) . ?
C22 C27 1.381(9) . ?
C23 C24 1.368(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.336(9) . ?
C25 C26 1.314(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.408(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.538(17) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.457(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.472(9) 2_355 ?
C32 C33 1.472(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N2 175.1(3) . 2_355 ?
N2 Cu1 N2 91.4(3) . 4_355 ?
N2 Cu1 N2 88.8(3) 2_355 4_355 ?
N2 Cu1 N2 88.8(3) . 3 ?
N2 Cu1 N2 91.4(3) 2_355 3 ?
N2 Cu1 N2 175.1(3) 4_355 3 ?
N2 Cu1 N6 87.56(14) . . ?
N2 Cu1 N6 87.56(14) 2_355 . ?
N2 Cu1 N6 92.44(14) 4_355 . ?
N2 Cu1 N6 92.44(14) 3 . ?
N2 Cu1 N6 92.44(14) . 3 ?
N2 Cu1 N6 92.44(14) 2_355 3 ?
N2 Cu1 N6 87.56(14) 4_355 3 ?
N2 Cu1 N6 87.56(14) 3 3 ?
N6 Cu1 N6 180.0 . 3 ?
N3 Cu2 N3 91.3(4) 7_454 16_455 ?
N3 Cu2 N1 179.3(3) 7_454 . ?
N3 Cu2 N1 89.1(3) 16_455 . ?
N3 Cu2 N1 89.1(3) 7_454 10 ?
N3 Cu2 N1 179.3(3) 16_455 10 ?
N1 Cu2 N1 90.4(3) . 10 ?
N3 Cu2 N4 89.5(3) 7_454 . ?
N3 Cu2 N4 89.5(3) 16_455 . ?
N1 Cu2 N4 91.0(3) . . ?
N1 Cu2 N4 91.0(3) 10 . ?
N3 Cu2 N5 90.0(3) 7_454 . ?
N3 Cu2 N5 90.0(3) 16_455 . ?
N1 Cu2 N5 89.5(3) . . ?
N1 Cu2 N5 89.5(3) 10 . ?
N4 Cu2 N5 179.3(4) . . ?
C6 O2 C7 118.9(6) . . ?
C13 O4 C14 115.9(6) . . ?
C20 O6 C21 111.8(9) . . ?
C1' N1 C5' 119.8(12) . . ?
C1' N1 C1 48.0(7) . . ?
C5' N1 C1 86.7(10) . . ?
C1' N1 C5 95.4(9) . . ?
C5' N1 C5 58.8(8) . . ?
C1 N1 C5 108.2(10) . . ?
C1' N1 Cu2 119.6(9) . . ?
C5' N1 Cu2 120.3(9) . . ?
C1 N1 Cu2 131.1(9) . . ?
C5 N1 Cu2 120.6(7) . . ?
C12 N2 C8 117.7(5) . . ?
C12 N2 Cu1 123.2(4) . . ?
C8 N2 Cu1 119.1(5) . . ?
C15 N3 C19 117.2(13) . . ?
C15 N3 C19' 96.6(10) . . ?
C19 N3 C19' 61.5(9) . . ?
C15 N3 C15' 41.1(9) . . ?
C19 N3 C15' 87.6(11) . . ?
C19' N3 C15' 108.0(12) . . ?
C15 N3 Cu2 119.3(10) . 7_554 ?
C19 N3 Cu2 121.9(9) . 7_554 ?
C19' N3 Cu2 122.1(7) . 7_554 ?
C15' N3 Cu2 129.3(11) . 7_554 ?
C28 N4 Cu2 179.6(12) . . ?
C30 N5 Cu2 167.9(12) . . ?
C32 N6 Cu1 180.000(1) . . ?
C2 C3 C4' 94.4(12) . . ?
C2 C3 C4 128.5(12) . . ?
C4' C3 C4 58.2(8) . . ?
C2 C3 C2' 48.6(8) . . ?
C4' C3 C2' 113.2(11) . . ?
C4 C3 C2' 99.4(10) . . ?
C2 C3 C6 114.6(10) . . ?
C4' C3 C6 124.6(8) . . ?
C4 C3 C6 116.8(9) . . ?
C2' C3 C6 121.6(9) . . ?
C2 C1 N1 125.2(14) . . ?
C2 C1 H1A 117.4 . . ?
N1 C1 H1A 117.4 . . ?
C3 C2 C1 120.8(16) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C5 C4 C3 111.4(12) . . ?
C5 C4 H4A 124.3 . . ?
C3 C4 H4A 124.3 . . ?
C4 C5 N1 125.8(11) . . ?
C4 C5 H5A 117.1 . . ?
N1 C5 H5A 117.1 . . ?
N1 C1' C2' 125.7(14) . . ?
N1 C1' H1'A 117.1 . . ?
C2' C1' H1'A 117.1 . . ?
C1' C2' C3 118.0(13) . . ?
C1' C2' H2'A 121.0 . . ?
C3 C2' H2'A 121.0 . . ?
C5' C4' C3 123.5(14) . . ?
C5' C4' H4'A 118.3 . . ?
C3 C4' H4'A 118.3 . . ?
C4' C5' N1 118.0(16) . . ?
C4' C5' H5'A 121.0 . . ?
N1 C5' H5'A 121.0 . . ?
O1 C6 O2 121.9(8) . . ?
O1 C6 C3 126.3(7) . . ?
O2 C6 C3 111.8(7) . . ?
O2 C7 C22 107.3(5) . . ?
O2 C7 H7A 110.3 . . ?
C22 C7 H7A 110.3 . . ?
O2 C7 H7B 110.3 . . ?
C22 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
N2 C8 C9 122.0(6) . . ?
N2 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 117.9(6) . . ?
C9 C10 C13 123.6(7) . . ?
C11 C10 C13 118.5(6) . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
N2 C12 C11 120.9(6) . . ?
N2 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
O3 C13 O4 126.8(7) . . ?
O3 C13 C10 123.3(8) . . ?
O4 C13 C10 109.8(7) . . ?
O4 C14 C24 110.4(5) . . ?
O4 C14 H14A 109.6 . . ?
C24 C14 H14A 109.6 . . ?
O4 C14 H14B 109.6 . . ?
C24 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16' C17 C16 34.9(11) . . ?
C16' C17 C18' 118.3(19) . . ?
C16 C17 C18' 96.9(14) . . ?
C16' C17 C18 90(2) . . ?
C16 C17 C18 108.3(16) . . ?
C18' C17 C18 68.9(12) . . ?
C16' C17 C20 132(2) . . ?
C16 C17 C20 128.4(16) . . ?
C18' C17 C20 107.2(16) . . ?
C18 C17 C20 122.7(16) . . ?
N3 C15 C16 128.1(18) . . ?
N3 C15 H15A 116.0 . . ?
C16 C15 H15A 116.0 . . ?
C17 C16 C15 118.1(15) . . ?
C17 C16 H16A 121.0 . . ?
C15 C16 H16A 121.0 . . ?
C19 C18 C17 124.4(18) . . ?
C19 C18 H18A 117.8 . . ?
C17 C18 H18A 117.8 . . ?
N3 C19 C18 115.9(15) . . ?
N3 C19 H19A 122.1 . . ?
C18 C19 H19A 122.1 . . ?
C16' C15' N3 123(2) . . ?
C16' C15' H15B 118.5 . . ?
N3 C15' H15B 118.5 . . ?
C17 C16' C15' 127(2) . . ?
C17 C16' H16B 116.6 . . ?
C15' C16' H16B 116.6 . . ?
C19' C18' C17 120.8(15) . . ?
C19' C18' H18C 119.6 . . ?
C17 C18' H18C 119.6 . . ?
C18' C19' N3 120.3(12) . . ?
C18' C19' H19B 119.8 . . ?
N3 C19' H19B 119.8 . . ?
O5 C20 O6 124(2) . . ?
O5 C20 C17 125.8(19) . . ?
O6 C20 C17 98.3(13) . . ?
O6 C21 C26 107.5(7) . . ?
O6 C21 H21A 110.2 . . ?
C26 C21 H21A 110.2 . . ?
O6 C21 H21B 110.2 . . ?
C26 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C23 C22 C27 119.9(7) . . ?
C23 C22 C7 120.4(8) . . ?
C27 C22 C7 119.7(8) . . ?
C22 C23 C24 122.3(7) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C25 C24 C23 117.3(7) . . ?
C25 C24 C14 122.8(7) . . ?
C23 C24 C14 119.7(7) . . ?
C26 C25 C24 123.1(8) . . ?
C26 C25 H25A 118.4 . . ?
C24 C25 H25A 118.4 . . ?
C25 C26 C27 120.5(7) . . ?
C25 C26 C21 118.7(8) . . ?
C27 C26 C21 120.5(8) . . ?
C22 C27 C26 116.7(7) . . ?
C22 C27 H27A 121.6 . . ?
C26 C27 H27A 121.6 . . ?
N4 C28 C29 178.7(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 178.4(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C33 154.9(15) . 2_355 ?
N6 C32 C33 154.9(15) . . ?
C33 C32 C33 50(3) 2_355 . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
N3 Cu2 N1 C1' 167(85) 7_454 . . . ?
N3 Cu2 N1 C1' -63.5(9) 16_455 . . . ?
N1 Cu2 N1 C1' 117.1(8) 10 . . . ?
N4 Cu2 N1 C1' 26.1(8) . . . . ?
N5 Cu2 N1 C1' -153.4(9) . . . . ?
N3 Cu2 N1 C5' -6(27) 7_454 . . . ?
N3 Cu2 N1 C5' 123.4(10) 16_455 . . . ?
N1 Cu2 N1 C5' -56.1(11) 10 . . . ?
N4 Cu2 N1 C5' -147.1(10) . . . . ?
N5 Cu2 N1 C5' 33.4(10) . . . . ?
N3 Cu2 N1 C1 109(27) 7_454 . . . ?
N3 Cu2 N1 C1 -121.8(9) 16_455 . . . ?
N1 Cu2 N1 C1 58.7(10) 10 . . . ?
N4 Cu2 N1 C1 -32.3(9) . . . . ?
N5 Cu2 N1 C1 148.2(9) . . . . ?
N3 Cu2 N1 C5 -75(27) 7_454 . . . ?
N3 Cu2 N1 C5 54.0(8) 16_455 . . . ?
N1 Cu2 N1 C5 -125.5(7) 10 . . . ?
N4 Cu2 N1 C5 143.5(8) . . . . ?
N5 Cu2 N1 C5 -36.0(8) . . . . ?
N2 Cu1 N2 C12 -140.3(4) 2_355 . . . ?
N2 Cu1 N2 C12 -47.9(4) 4_355 . . . ?
N2 Cu1 N2 C12 127.3(5) 3 . . . ?
N6 Cu1 N2 C12 -140.2(4) . . . . ?
N6 Cu1 N2 C12 39.8(4) 3 . . . ?
N2 Cu1 N2 C8 41.4(4) 2_355 . . . ?
N2 Cu1 N2 C8 133.8(5) 4_355 . . . ?
N2 Cu1 N2 C8 -51.1(4) 3 . . . ?
N6 Cu1 N2 C8 41.4(4) . . . . ?
N6 Cu1 N2 C8 -138.6(4) 3 . . . ?
N3 Cu2 N4 C28 -134.4(2) 7_454 . . . ?
N3 Cu2 N4 C28 134.4(2) 16_455 . . . ?
N1 Cu2 N4 C28 45.22(17) . . . . ?
N1 Cu2 N4 C28 -45.23(17) 10 . . . ?
N5 Cu2 N4 C28 180.0 . . . . ?
N3 Cu2 N5 C30 134.4(2) 7_454 . . . ?
N3 Cu2 N5 C30 -134.4(2) 16_455 . . . ?
N1 Cu2 N5 C30 -45.22(17) . . . . ?
N1 Cu2 N5 C30 45.22(17) 10 . . . ?
N4 Cu2 N5 C30 180.0 . . . . ?
N2 Cu1 N6 C32 0(100) . . . . ?
N2 Cu1 N6 C32 0(100) 2_355 . . . ?
N2 Cu1 N6 C32 0(100) 4_355 . . . ?
N2 Cu1 N6 C32 0(78) 3 . . . ?
N6 Cu1 N6 C32 0(100) 3 . . . ?
C1' N1 C1 C2 82.1(16) . . . . ?
C5' N1 C1 C2 -54.2(13) . . . . ?
C5 N1 C1 C2 1.4(13) . . . . ?
Cu2 N1 C1 C2 177.6(9) . . . . ?
C4' C3 C2 C1 49.7(15) . . . . ?
C4 C3 C2 C1 -2(2) . . . . ?
C2' C3 C2 C1 -67.5(13) . . . . ?
C6 C3 C2 C1 -178.9(9) . . . . ?
N1 C1 C2 C3 -0.1(17) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C4' C3 C4 C5 -64.8(11) . . . . ?
C2' C3 C4 C5 46.6(14) . . . . ?
C6 C3 C4 C5 179.4(9) . . . . ?
C3 C4 C5 N1 -1.3(19) . . . . ?
C1' N1 C5 C4 -48.0(16) . . . . ?
C5' N1 C5 C4 73.7(16) . . . . ?
C1 N1 C5 C4 -0.5(16) . . . . ?
Cu2 N1 C5 C4 -177.2(11) . . . . ?
C5' N1 C1' C2' -9.6(17) . . . . ?
C1 N1 C1' C2' -62.3(14) . . . . ?
C5 N1 C1' C2' 47.4(13) . . . . ?
Cu2 N1 C1' C2' 177.3(9) . . . . ?
N1 C1' C2' C3 -2.2(17) . . . . ?
C2 C3 C2' C1' 82.2(15) . . . . ?
C4' C3 C2' C1' 7.6(18) . . . . ?
C4 C3 C2' C1' -51.8(14) . . . . ?
C6 C3 C2' C1' 178.5(9) . . . . ?
C2 C3 C4' C5' -48(2) . . . . ?
C4 C3 C4' C5' 85.2(19) . . . . ?
C2' C3 C4' C5' -2(3) . . . . ?
C6 C3 C4' C5' -172.2(15) . . . . ?
C3 C4' C5' N1 -9(3) . . . . ?
C1' N1 C5' C4' 15(2) . . . . ?
C1 N1 C5' C4' 51.6(18) . . . . ?
C5 N1 C5' C4' -62.1(16) . . . . ?
Cu2 N1 C5' C4' -171.6(13) . . . . ?
C7 O2 C6 O1 -2.7(10) . . . . ?
C7 O2 C6 C3 179.4(5) . . . . ?
C2 C3 C6 O1 27.5(14) . . . . ?
C4' C3 C6 O1 142.3(13) . . . . ?
C4 C3 C6 O1 -149.3(9) . . . . ?
C2' C3 C6 O1 -27.6(14) . . . . ?
C2 C3 C6 O2 -154.7(10) . . . . ?
C4' C3 C6 O2 -39.9(14) . . . . ?
C4 C3 C6 O2 28.5(10) . . . . ?
C2' C3 C6 O2 150.2(10) . . . . ?
C6 O2 C7 C22 172.5(6) . . . . ?
C12 N2 C8 C9 0.3(8) . . . . ?
Cu1 N2 C8 C9 178.7(4) . . . . ?
N2 C8 C9 C10 -1.2(9) . . . . ?
C8 C9 C10 C11 -0.6(9) . . . . ?
C8 C9 C10 C13 -178.5(5) . . . . ?
C9 C10 C11 C12 3.2(9) . . . . ?
C13 C10 C11 C12 -178.8(5) . . . . ?
C8 N2 C12 C11 2.3(8) . . . . ?
Cu1 N2 C12 C11 -176.0(4) . . . . ?
C10 C11 C12 N2 -4.2(9) . . . . ?
C14 O4 C13 O3 4.9(10) . . . . ?
C14 O4 C13 C10 -173.2(5) . . . . ?
C9 C10 C13 O3 -174.7(7) . . . . ?
C11 C10 C13 O3 7.4(9) . . . . ?
C9 C10 C13 O4 3.5(8) . . . . ?
C11 C10 C13 O4 -174.4(5) . . . . ?
C13 O4 C14 C24 -75.7(7) . . . . ?
C19 N3 C15 C16 9.7(17) . . . . ?
C19' N3 C15 C16 -51.5(14) . . . . ?
C15' N3 C15 C16 58(2) . . . . ?
Cu2 N3 C15 C16 175.8(10) 7_554 . . . ?
C16' C17 C16 C15 -90(3) . . . . ?
C18' C17 C16 C15 41.4(18) . . . . ?
C18 C17 C16 C15 -29(2) . . . . ?
C20 C17 C16 C15 159.8(17) . . . . ?
N3 C15 C16 C17 11.5(19) . . . . ?
C16' C17 C18 C19 60(3) . . . . ?
C16 C17 C18 C19 30(3) . . . . ?
C18' C17 C18 C19 -61(3) . . . . ?
C20 C17 C18 C19 -158(2) . . . . ?
C15 N3 C19 C18 -10(2) . . . . ?
C19' N3 C19 C18 73(2) . . . . ?
C15' N3 C19 C18 -39(2) . . . . ?
Cu2 N3 C19 C18 -175.2(16) 7_554 . . . ?
C17 C18 C19 N3 -12(4) . . . . ?
C15 N3 C15' C16' -81(2) . . . . ?
C19 N3 C15' C16' 57.4(13) . . . . ?
C19' N3 C15' C16' -1.5(13) . . . . ?
Cu2 N3 C15' C16' -172.1(9) 7_554 . . . ?
C16 C17 C16' C15' 76(3) . . . . ?
C18' C17 C16' C15' 18(3) . . . . ?
C18 C17 C16' C15' -47(2) . . . . ?
C20 C17 C16' C15' 176.6(19) . . . . ?
N3 C15' C16' C17 -8(2) . . . . ?
C16' C17 C18' C19' -20(3) . . . . ?
C16 C17 C18' C19' -48.8(19) . . . . ?
C18 C17 C18' C19' 58.2(16) . . . . ?
C20 C17 C18' C19' 177.3(16) . . . . ?
C17 C18' C19' N3 10(2) . . . . ?
C15 N3 C19' C18' 39.7(16) . . . . ?
C19 N3 C19' C18' -77.7(15) . . . . ?
C15' N3 C19' C18' -0.8(16) . . . . ?
Cu2 N3 C19' C18' 170.6(10) 7_554 . . . ?
C21 O6 C20 O5 -48(3) . . . . ?
C21 O6 C20 C17 168.3(12) . . . . ?
C16' C17 C20 O5 -145(3) . . . . ?
C16 C17 C20 O5 -99(3) . . . . ?
C18' C17 C20 O5 15(4) . . . . ?
C18 C17 C20 O5 91(4) . . . . ?
C16' C17 C20 O6 -2(3) . . . . ?
C16 C17 C20 O6 44(3) . . . . ?
C18' C17 C20 O6 157.8(16) . . . . ?
C18 C17 C20 O6 -127(2) . . . . ?
C20 O6 C21 C26 140.8(16) . . . . ?
O2 C7 C22 C23 -88.9(7) . . . . ?
O2 C7 C22 C27 90.3(7) . . . . ?
C27 C22 C23 C24 -1.3(10) . . . . ?
C7 C22 C23 C24 178.0(6) . . . . ?
C22 C23 C24 C25 2.8(10) . . . . ?
C22 C23 C24 C14 177.3(6) . . . . ?
O4 C14 C24 C25 -43.3(9) . . . . ?
O4 C14 C24 C23 142.4(6) . . . . ?
C23 C24 C25 C26 -1.1(12) . . . . ?
C14 C24 C25 C26 -175.5(7) . . . . ?
C24 C25 C26 C27 -2.0(14) . . . . ?
C24 C25 C26 C21 -175.5(9) . . . . ?
O6 C21 C26 C25 179.6(9) . . . . ?
O6 C21 C26 C27 6.1(15) . . . . ?
C23 C22 C27 C26 -1.8(11) . . . . ?
C7 C22 C27 C26 179.0(7) . . . . ?
C25 C26 C27 C22 3.4(13) . . . . ?
C21 C26 C27 C22 176.8(9) . . . . ?
Cu2 N4 C28 C29 0.0 . . . . ?
Cu2 N5 C30 C31 0.0 . . . . ?
Cu1 N6 C32 C33 0(100) . . . 2_355 ?
Cu1 N6 C32 C33 0(100) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.072
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.003 -0.004 -0.015 6993 2368 ' '
_platon_squeeze_details          
;
;
