# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_dpf
_database_code_depnum_ccdc_archive 'CCDC 1542148'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H178 Cu6 N30 O50'
_chemical_formula_weight         3186.19

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           tetragonal
_symmetry_space_group_name_H-M   P4/mnc

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

_cell_length_a                   26.9768(15)
_cell_length_b                   26.9768(15)
_cell_length_c                   39.206(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     28532(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    196752
_cell_measurement_theta_min      0.997
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13309
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            196752
_diffrn_reflns_av_R_equivalents  0.1509
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         27.53
_reflns_number_total             16651
_reflns_number_gt                10387
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0684P)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         16651
_refine_ls_number_parameters     458
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.084
_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 0.126502(15) 0.247486(15) 0.302124(11) 0.02836(12) Uani 1 1 d . . .
Cu2 Cu 0.093322(15) 0.184066(15) 0.349255(11) 0.02923(12) Uani 1 1 d . . .
Cu3 Cu -0.08516(2) 0.27342(2) 0.5000 0.03266(16) Uani 1 2 d SU . .
Cu4 Cu -0.11560(2) 0.36735(2) 0.5000 0.03190(16) Uani 1 2 d S . .
O1 O 0.15024(10) 0.18552(9) 0.28192(7) 0.0449(7) Uani 1 1 d . . .
O2 O 0.12634(10) 0.13275(9) 0.32270(6) 0.0470(7) Uani 1 1 d . . .
O3 O 0.18193(11) -0.03740(9) 0.31755(7) 0.0511(8) Uani 1 1 d U . .
O4 O 0.23647(10) -0.06240(9) 0.27835(7) 0.0437(7) Uani 1 1 d U . .
O5 O 0.33932(11) 0.15500(10) 0.03562(7) 0.0528(8) Uani 1 1 d DU . .
O6 O 0.36412(10) 0.23370(10) 0.03596(6) 0.0469(7) Uani 1 1 d DU . .
O7 O 0.30528(10) 0.34418(9) 0.12699(6) 0.0462(7) Uani 1 1 d . . .
O8 O 0.25408(10) 0.31516(9) 0.16705(7) 0.0441(7) Uani 1 1 d . . .
O9 O 0.06595(11) 0.24426(9) 0.36913(7) 0.0505(8) Uani 1 1 d . . .
O10 O 0.09383(10) 0.29808(9) 0.33050(7) 0.0436(7) Uani 1 1 d . . .
O11 O -0.03946(10) 0.29626(10) 0.46388(7) 0.0464(7) Uani 1 1 d . . .
O12 O -0.06528(11) 0.37521(10) 0.46488(7) 0.0574(8) Uani 1 1 d . . .
O13 O 0.15405(11) 0.30083(10) 0.26708(7) 0.0571(8) Uani 1 1 d . . .
O1W O 0.05317(16) 0.14002(12) 0.38670(8) 0.0988(14) Uani 1 1 d . . .
H1WA H 0.0438 0.1585 0.4031 0.119 Uiso 1 1 d R . .
H1WB H 0.0276 0.1271 0.3776 0.119 Uiso 1 1 d R . .
O2W O -0.0625(2) 0.19652(16) 0.5000 0.111(2) Uani 1 2 d S . .
H2WA H -0.0461 0.1910 0.5181 0.133 Uiso 1 1 d R . .
O3W O -0.1392(2) 0.44277(18) 0.5000 0.107(2) Uani 1 2 d SU . .
H3WA H -0.1329 0.4576 0.5186 0.129 Uiso 1 1 d R . .
N1 N 0.24022(15) 0.13246(12) 0.18195(9) 0.0580(11) Uani 1 1 d . . .
H1A H 0.2338 0.1592 0.1930 0.070 Uiso 1 1 calc R . .
N2 N 0.2476(2) 0.05491(15) 0.16841(12) 0.118(2) Uani 1 1 d . . .
N3 N 0.2637(2) 0.08202(15) 0.14134(12) 0.120(2) Uani 1 1 d . . .
N4 N 0.0000 0.5000 0.38541(12) 0.0537(14) Uani 1 2 d S . .
H4B H 0.0000 0.5000 0.4073 0.064 Uiso 1 2 calc SR . .
N5 N 0.0041(2) 0.47471(13) 0.33285(9) 0.0851(15) Uani 1 1 d . . .
C1 C 0.17200(14) 0.10209(13) 0.27623(10) 0.0404(10) Uani 1 1 d . . .
C2 C 0.17558(15) 0.05541(14) 0.29058(10) 0.0428(10) Uani 1 1 d . . .
H2A H 0.1615 0.0492 0.3118 0.051 Uiso 1 1 calc R . .
C3 C 0.20049(15) 0.01748(13) 0.27314(10) 0.0394(9) Uani 1 1 d . . .
C5 C 0.21537(18) 0.07353(14) 0.22646(10) 0.0528(12) Uani 1 1 d . . .
C4 C 0.19232(17) 0.11043(15) 0.24435(11) 0.0519(12) Uani 1 1 d . . .
H4A H 0.1903 0.1419 0.2348 0.062 Uiso 1 1 calc R . .
C6 C 0.22013(17) 0.02635(15) 0.24136(10) 0.0527(12) Uani 1 1 d . . .
H6A H 0.2365 0.0012 0.2297 0.063 Uiso 1 1 calc R . .
C7 C 0.2340(2) 0.08637(15) 0.19265(12) 0.0647(15) Uani 1 1 d . . .
C8 C 0.2583(2) 0.12907(16) 0.15075(12) 0.0698(16) Uani 1 1 d . . .
C9 C 0.31181(15) 0.20639(15) 0.07987(10) 0.0453(10) Uani 1 1 d . . .
C10 C 0.30659(14) 0.25359(14) 0.09344(9) 0.0402(9) Uani 1 1 d . . .
H10A H 0.3186 0.2809 0.0815 0.048 Uiso 1 1 calc R . .
C11 C 0.28330(15) 0.26018(13) 0.12500(9) 0.0389(9) Uani 1 1 d . . .
C12 C 0.26675(17) 0.21878(14) 0.14286(10) 0.0517(12) Uani 1 1 d . . .
H12A H 0.2513 0.2231 0.1639 0.062 Uiso 1 1 calc R . .
C13 C 0.27282(19) 0.17157(15) 0.13008(11) 0.0586(13) Uani 1 1 d . . .
C14 C 0.29476(18) 0.16513(16) 0.09807(11) 0.0573(13) Uani 1 1 d . . .
H14A H 0.2980 0.1335 0.0889 0.069 Uiso 1 1 calc R . .
C15 C 0.14714(14) 0.14310(14) 0.29538(10) 0.0372(9) Uani 1 1 d . . .
C16 C 0.20709(15) -0.03169(13) 0.29096(10) 0.0383(9) Uani 1 1 d . . .
C17 C 0.34058(15) 0.19794(14) 0.04762(9) 0.0403(10) Uani 1 1 d D . .
C18 C 0.28031(14) 0.31039(13) 0.14096(10) 0.0357(9) Uani 1 1 d . . .
C19 C 0.04130(14) 0.32673(13) 0.37456(10) 0.0388(9) Uani 1 1 d . . .
C20 C 0.01666(14) 0.31556(14) 0.40464(10) 0.0419(10) Uani 1 1 d . . .
H20A H 0.0186 0.2837 0.4136 0.050 Uiso 1 1 calc R . .
C21 C -0.01109(15) 0.35167(15) 0.42174(10) 0.0432(10) Uani 1 1 d . . .
C22 C -0.01290(16) 0.39920(15) 0.40812(10) 0.0482(11) Uani 1 1 d . . .
H22A H -0.0302 0.4240 0.4196 0.058 Uiso 1 1 calc R . .
C23 C 0.01052(16) 0.41000(14) 0.37789(11) 0.0467(10) Uani 1 1 d . . .
C24 C 0.03807(15) 0.37447(14) 0.36088(10) 0.0434(10) Uani 1 1 d . . .
H24A H 0.0542 0.3823 0.3406 0.052 Uiso 1 1 calc R . .
C25 C 0.00581(17) 0.46130(15) 0.36492(10) 0.0494(11) Uani 1 1 d . . .
C26 C 0.06946(14) 0.28683(14) 0.35636(10) 0.0379(9) Uani 1 1 d . . .
C27 C -0.04032(15) 0.33945(15) 0.45278(10) 0.0417(10) Uani 1 1 d . . .
C28 C 0.18927(16) 0.31073(16) 0.2500 0.0543(17) Uani 1 2 d S . .
H28A H 0.2136 0.2864 0.2500 0.065 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 O1 1.957(2) . ?
Cu1 O10 1.969(2) . ?
Cu1 O8 1.985(3) 8 ?
Cu1 O4 1.987(2) 2 ?
Cu1 O13 2.124(3) . ?
Cu1 Cu2 2.6726(6) . ?
Cu2 O9 1.947(2) . ?
Cu2 O7 1.947(3) 8 ?
Cu2 O2 1.948(3) . ?
Cu2 O3 1.955(3) 2 ?
Cu2 O1W 2.177(3) . ?
Cu3 O6 1.974(3) 5_455 ?
Cu3 O6 1.974(3) 15_566 ?
Cu3 O11 1.976(3) 11_556 ?
Cu3 O11 1.976(3) . ?
Cu3 O2W 2.162(4) . ?
Cu3 Cu4 2.6636(8) . ?
Cu4 O12 1.945(3) 11_556 ?
Cu4 O12 1.945(3) . ?
Cu4 O5 1.948(3) 5_455 ?
Cu4 O5 1.948(3) 15_566 ?
Cu4 O3W 2.132(5) . ?
O1 C15 1.263(4) . ?
O2 C15 1.241(4) . ?
O3 C16 1.254(4) . ?
O3 Cu2 1.955(3) 4 ?
O4 C16 1.248(4) . ?
O4 Cu1 1.987(2) 4 ?
O5 C17 1.251(4) . ?
O5 Cu4 1.948(3) 5 ?
O6 C17 1.242(4) . ?
O6 Cu3 1.974(3) 5 ?
O7 C18 1.259(4) . ?
O7 Cu2 1.947(3) 8 ?
O8 C18 1.250(4) . ?
O8 Cu1 1.985(3) 8 ?
O9 C26 1.256(4) . ?
O10 C26 1.246(4) . ?
O11 C27 1.244(4) . ?
O12 C27 1.268(4) . ?
O13 C28 1.193(3) . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8497 . ?
O2W H2WA 0.8501 . ?
O3W H3WA 0.8497 . ?
N1 C8 1.320(5) . ?
N1 C7 1.323(5) . ?
N1 H1A 0.8600 . ?
N2 C7 1.325(5) . ?
N2 N3 1.361(5) . ?
N3 C8 1.330(5) . ?
N4 C25 1.326(5) 3_565 ?
N4 C25 1.326(5) . ?
N4 H4B 0.8600 . ?
N5 C25 1.309(5) . ?
N5 N5 1.382(7) 3_565 ?
C1 C2 1.383(5) . ?
C1 C4 1.383(5) . ?
C1 C15 1.496(5) . ?
C2 C3 1.402(5) . ?
C2 H2A 0.9300 . ?
C3 C6 1.375(5) . ?
C3 C16 1.510(5) . ?
C5 C4 1.367(5) . ?
C5 C6 1.406(5) . ?
C5 C7 1.460(6) . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9300 . ?
C8 C13 1.457(6) . ?
C9 C10 1.387(5) . ?
C9 C14 1.400(5) . ?
C9 C17 1.501(5) . ?
C10 C11 1.399(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(5) . ?
C11 C18 1.494(5) . ?
C12 C13 1.378(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(5) . ?
C14 H14A 0.9300 . ?
C19 C20 1.387(5) . ?
C19 C24 1.398(5) . ?
C19 C26 1.498(5) . ?
C20 C21 1.400(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.390(5) . ?
C21 C27 1.487(5) . ?
C22 C23 1.375(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.384(5) . ?
C23 C25 1.480(5) . ?
C24 H24A 0.9300 . ?
C28 O13 1.193(3) 8 ?
C28 H28A 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
O1 Cu1 O10 165.23(11) . . ?
O1 Cu1 O8 88.22(11) . 8 ?
O10 Cu1 O8 91.47(12) . 8 ?
O1 Cu1 O4 88.12(11) . 2 ?
O10 Cu1 O4 88.81(11) . 2 ?
O8 Cu1 O4 166.57(10) 8 2 ?
O1 Cu1 O13 101.68(11) . . ?
O10 Cu1 O13 93.01(11) . . ?
O8 Cu1 O13 97.52(11) 8 . ?
O4 Cu1 O13 95.88(11) 2 . ?
O1 Cu1 Cu2 80.95(8) . . ?
O10 Cu1 Cu2 84.44(8) . . ?
O8 Cu1 Cu2 80.26(7) 8 . ?
O4 Cu1 Cu2 86.40(7) 2 . ?
O13 Cu1 Cu2 176.56(9) . . ?
O9 Cu2 O7 90.80(13) . 8 ?
O9 Cu2 O2 168.62(11) . . ?
O7 Cu2 O2 87.97(12) 8 . ?
O9 Cu2 O3 89.22(13) . 2 ?
O7 Cu2 O3 167.47(11) 8 2 ?
O2 Cu2 O3 89.55(12) . 2 ?
O9 Cu2 O1W 89.81(13) . . ?
O7 Cu2 O1W 100.88(13) 8 . ?
O2 Cu2 O1W 101.54(13) . . ?
O3 Cu2 O1W 91.65(13) 2 . ?
O9 Cu2 Cu1 82.52(8) . . ?
O7 Cu2 Cu1 86.92(8) 8 . ?
O2 Cu2 Cu1 86.11(8) . . ?
O3 Cu2 Cu1 80.66(8) 2 . ?
O1W Cu2 Cu1 169.17(12) . . ?
O6 Cu3 O6 91.17(17) 5_455 15_566 ?
O6 Cu3 O11 167.06(11) 5_455 11_556 ?
O6 Cu3 O11 87.18(12) 15_566 11_556 ?
O6 Cu3 O11 87.18(12) 5_455 . ?
O6 Cu3 O11 167.06(11) 15_566 . ?
O11 Cu3 O11 91.55(17) 11_556 . ?
O6 Cu3 O2W 95.86(13) 5_455 . ?
O6 Cu3 O2W 95.86(13) 15_566 . ?
O11 Cu3 O2W 97.07(13) 11_556 . ?
O11 Cu3 O2W 97.07(13) . . ?
O6 Cu3 Cu4 83.05(8) 5_455 . ?
O6 Cu3 Cu4 83.05(8) 15_566 . ?
O11 Cu3 Cu4 84.01(8) 11_556 . ?
O11 Cu3 Cu4 84.01(8) . . ?
O2W Cu3 Cu4 178.43(15) . . ?
O12 Cu4 O12 90.13(19) 11_556 . ?
O12 Cu4 O5 167.73(12) 11_556 5_455 ?
O12 Cu4 O5 87.81(13) . 5_455 ?
O12 Cu4 O5 87.81(13) 11_556 15_566 ?
O12 Cu4 O5 167.73(12) . 15_566 ?
O5 Cu4 O5 91.64(18) 5_455 15_566 ?
O12 Cu4 O3W 95.99(14) 11_556 . ?
O12 Cu4 O3W 95.99(14) . . ?
O5 Cu4 O3W 96.25(14) 5_455 . ?
O5 Cu4 O3W 96.25(14) 15_566 . ?
O12 Cu4 Cu3 83.60(8) 11_556 . ?
O12 Cu4 Cu3 83.60(8) . . ?
O5 Cu4 Cu3 84.15(8) 5_455 . ?
O5 Cu4 Cu3 84.15(8) 15_566 . ?
O3W Cu4 Cu3 179.42(17) . . ?
C15 O1 Cu1 125.7(2) . . ?
C15 O2 Cu2 120.5(2) . . ?
C16 O3 Cu2 127.4(2) . 4 ?
C16 O4 Cu1 119.1(2) . 4 ?
C17 O5 Cu4 122.6(3) . 5 ?
C17 O6 Cu3 122.8(2) . 5 ?
C18 O7 Cu2 119.8(2) . 8 ?
C18 O8 Cu1 126.3(2) . 8 ?
C26 O9 Cu2 125.1(2) . . ?
C26 O10 Cu1 121.8(2) . . ?
C27 O11 Cu3 122.1(2) . . ?
C27 O12 Cu4 123.5(3) . . ?
C28 O13 Cu1 142.5(3) . . ?
Cu2 O1W H1WA 109.7 . . ?
Cu2 O1W H1WB 110.2 . . ?
H1WA O1W H1WB 108.3 . . ?
Cu3 O2W H2WA 108.4 . . ?
Cu4 O3W H3WA 112.9 . . ?
C8 N1 C7 106.0(4) . . ?
C8 N1 H1A 127.0 . . ?
C7 N1 H1A 127.0 . . ?
C7 N2 N3 107.7(4) . . ?
C8 N3 N2 105.2(4) . . ?
C25 N4 C25 105.5(5) 3_565 . ?
C25 N4 H4B 127.3 3_565 . ?
C25 N4 H4B 127.3 . . ?
C25 N5 N5 106.2(2) . 3_565 ?
C2 C1 C4 119.2(4) . . ?
C2 C1 C15 120.0(4) . . ?
C4 C1 C15 120.7(3) . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C6 C3 C2 120.0(3) . . ?
C6 C3 C16 121.8(3) . . ?
C2 C3 C16 118.2(3) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 C7 116.7(4) . . ?
C6 C5 C7 124.1(4) . . ?
C5 C4 C1 121.7(4) . . ?
C5 C4 H4A 119.2 . . ?
C1 C4 H4A 119.2 . . ?
C3 C6 C5 119.9(4) . . ?
C3 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
N1 C7 N2 109.9(4) . . ?
N1 C7 C5 123.7(4) . . ?
N2 C7 C5 126.5(4) . . ?
N1 C8 N3 111.3(4) . . ?
N1 C8 C13 124.1(4) . . ?
N3 C8 C13 124.5(4) . . ?
C10 C9 C14 120.1(4) . . ?
C10 C9 C17 121.0(3) . . ?
C14 C9 C17 118.6(4) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 C18 119.9(3) . . ?
C10 C11 C18 120.7(3) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 C8 119.5(4) . . ?
C14 C13 C8 121.0(4) . . ?
C13 C14 C9 119.8(4) . . ?
C13 C14 H14A 120.1 . . ?
C9 C14 H14A 120.1 . . ?
O2 C15 O1 126.5(3) . . ?
O2 C15 C1 118.0(3) . . ?
O1 C15 C1 115.5(3) . . ?
O4 C16 O3 126.3(3) . . ?
O4 C16 C3 118.3(3) . . ?
O3 C16 C3 115.4(3) . . ?
O6 C17 O5 126.5(4) . . ?
O6 C17 C9 117.1(3) . . ?
O5 C17 C9 116.3(3) . . ?
O8 C18 O7 125.8(3) . . ?
O8 C18 C11 117.8(3) . . ?
O7 C18 C11 116.4(3) . . ?
C20 C19 C24 119.8(3) . . ?
C20 C19 C26 119.5(3) . . ?
C24 C19 C26 120.7(3) . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C27 120.0(3) . . ?
C20 C21 C27 121.4(4) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 C25 117.1(4) . . ?
C24 C23 C25 121.9(4) . . ?
C23 C24 C19 119.1(4) . . ?
C23 C24 H24A 120.4 . . ?
C19 C24 H24A 120.4 . . ?
N5 C25 N4 111.1(4) . . ?
N5 C25 C23 126.2(4) . . ?
N4 C25 C23 122.6(4) . . ?
O10 C26 O9 125.9(3) . . ?
O10 C26 C19 118.7(3) . . ?
O9 C26 C19 115.4(3) . . ?
O11 C27 O12 126.3(4) . . ?
O11 C27 C21 118.9(3) . . ?
O12 C27 C21 114.8(4) . . ?
O13 C28 O13 132.2(6) 8 . ?
O13 C28 H28A 113.9 8 . ?
O13 C28 H28A 113.9 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.003 -0.014 -0.006 19200.3 -57.4
_platon_squeeze_details          
; ?
;

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.800
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.079

_vrf_CHEMW03_dpf                 
;
PROBLEM:  The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    8
           From the CIF: _chemical_formula_weight          3186.19
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   55.00  660.60
           H         1.01   30.00   30.24
           Cu       63.55    6.00  381.28
           N        14.01    9.00  126.06
           O        16.00   30.00  479.97
           Calculated formula weight             1678.15

RESPONSE: The empirical formula contains the lattice molecules and 
counterions.
;
