# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cu
_database_code_depnum_ccdc_archive 'CCDC 1838438'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H19 Cu2 I0.40 N9 O10.20'
_chemical_formula_weight         822.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   43.0555(2)
_cell_length_b                   43.0555(2)
_cell_length_c                   43.0555(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     79815.3(6)
_cell_formula_units_Z            96
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23051
_cell_measurement_theta_min      2.7870
_cell_measurement_theta_max      30.3270

_exptl_crystal_description       Cubic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             39437
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22033
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2941
_reflns_number_gt                2345
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0954P)²+2423.9929P] 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         2941
_refine_ls_number_parameters     262
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_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 0.073456(16) 0.393755(15) 0.169007(15) 0.0198(3) Uani 1 1 d . . .
I1 I 0.08257(7) 0.52905(6) 0.05744(6) 0.0511(7) Uani 0.20 1 d P A 2
O1 O 0.08044(9) 0.40231(9) 0.07443(9) 0.0226(9) Uani 1 1 d . . .
O1W O 0.1037(5) 0.6463(5) 0.1463(5) 0.100(16) Uani 0.30 3 d SP . .
H1WA H 0.1089 0.6604 0.1595 0.120 Uiso 0.10 1 d PR . .
H1WB H 0.1034 0.6550 0.1287 0.120 Uiso 0.10 1 d PR . .
O2 O 0.08050(9) 0.39027(9) 0.12415(9) 0.0251(9) Uani 1 1 d . . .
O3 O -0.0253(2) 0.4005(2) 0.1613(3) 0.055(3) Uani 0.50 1 d PU . .
O4 O 0.02100(17) 0.38358(19) 0.1564(2) 0.0255(18) Uani 0.50 1 d PU . .
O5 O 0.0061(4) 0.4254(3) 0.1318(4) 0.083(4) Uani 0.50 1 d PU . .
O6 O 0.04458(11) 0.70828(13) 0.07870(11) 0.0472(13) Uani 1 1 d . . .
O7 O 0.0000 0.4799(2) 0.2299(2) 0.181(7) Uani 1 2 d SU . .
N1 N 0.08796(11) 0.43810(11) 0.16876(11) 0.0215(10) Uani 1 1 d . A .
N2 N 0.09054(12) 0.48889(11) 0.17868(11) 0.0275(11) Uani 1 1 d . A .
H2 H 0.0920 0.5059 0.1890 0.033 Uiso 1 1 calc R . .
N3 N 0.10664(10) 0.44140(10) 0.28658(11) 0.0211(10) Uani 1 1 d . . .
N4 N 0.0000 0.40166(11) 0.15166(11) 0.0309(17) Uani 1 2 d S . .
N5 N 0.05502(15) 0.69498(15) 0.05502(15) 0.040(2) Uani 1 3 d S . .
N6 N 0.0000 0.5000 0.2500 0.088(5) Uani 1 6 d SU . .
N10 N 0.0878(5) 0.4993(3) 0.0155(3) 0.081(6) Uani 0.50 1 d P B 3
C1 C 0.08267(13) 0.44405(13) 0.11001(13) 0.0223(12) Uani 1 1 d . . .
C2 C 0.08186(14) 0.46619(14) 0.08689(14) 0.0270(13) Uani 1 1 d . A .
H2A H 0.0805 0.4598 0.0663 0.032 Uiso 1 1 calc R . .
C3 C 0.08306(16) 0.49807(15) 0.09348(15) 0.0337(15) Uani 1 1 d . . .
H3 H 0.0823 0.5122 0.0772 0.040 Uiso 0.80 1 calc PR A 1
C4 C 0.08535(16) 0.50884(15) 0.12338(15) 0.0332(15) Uani 1 1 d . A .
H4 H 0.0860 0.5300 0.1278 0.040 Uiso 1 1 calc R . .
C5 C 0.08673(15) 0.48630(14) 0.14704(14) 0.0282(13) Uani 1 1 d . . .
C6 C 0.08550(13) 0.45451(13) 0.14090(13) 0.0230(12) Uani 1 1 d . A .
C7 C 0.09167(14) 0.45997(13) 0.19053(13) 0.0236(12) Uani 1 1 d . . .
C8 C 0.09804(13) 0.45458(13) 0.22382(13) 0.0222(12) Uani 1 1 d . A .
C9 C 0.08280(15) 0.47192(14) 0.24660(14) 0.0300(14) Uani 1 1 d . . .
H9 H 0.0698 0.4883 0.2412 0.036 Uiso 1 1 calc R A .
C10 C 0.08746(15) 0.46420(14) 0.27729(14) 0.0290(13) Uani 1 1 d . A .
H10 H 0.0768 0.4754 0.2924 0.035 Uiso 1 1 calc R . .
C11 C 0.12319(13) 0.42627(12) 0.26464(13) 0.0216(12) Uani 1 1 d . A .
H11 H 0.1376 0.4114 0.2708 0.026 Uiso 1 1 calc R . .
C12 C 0.11945(13) 0.43218(13) 0.23325(13) 0.0233(12) Uani 1 1 d . . .
H12 H 0.1311 0.4213 0.2186 0.028 Uiso 1 1 calc R A .
C13 C 0.08117(12) 0.41035(13) 0.10269(13) 0.0200(12) Uani 1 1 d . . .
C14 C 0.0827(4) 0.4995(3) -0.0096(3) 0.042(4) Uani 0.50 1 d P B 3
C15 C 0.0786(4) 0.4984(3) -0.0407(3) 0.039(4) Uani 0.50 1 d P B 3
H15A H 0.0979 0.5015 -0.0514 0.047 Uiso 0.50 1 d PR B 3
H15B H 0.0638 0.5140 -0.0466 0.047 Uiso 0.50 1 d PR B 3
H15C H 0.0699 0.4785 -0.0460 0.047 Uiso 0.50 1 d PR B 3


_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 O2 1.961(4) . ?
Cu1 O1 1.984(4) 143_565 ?
Cu1 N1 2.009(5) . ?
Cu1 N3 2.016(5) 14 ?
Cu1 O3 2.348(11) 42_544 ?
Cu1 O4 2.364(7) . ?
I1 C3 2.046(7) . ?
I1 I1 2.824(5) 29_554 ?
I1 I1 2.824(5) 81_455 ?
O1 C13 1.266(7) . ?
O1 Cu1 1.984(4) 117_665 ?
O1W H1WA 0.8629 . ?
O1W H1WB 0.8458 . ?
O2 C13 1.266(7) . ?
O3 N4 1.166(10) . ?
O3 O4 1.235(15) 42_544 ?
O3 O5 1.301(18) 42_544 ?
O3 Cu1 2.349(11) 42_544 ?
O4 N4 1.210(8) . ?
O4 O3 1.235(15) 42_544 ?
O4 O5 1.429(17) 42_544 ?
O5 O3 1.300(18) 42_544 ?
O5 N4 1.359(13) . ?
O5 O4 1.430(17) 42_544 ?
O6 N5 1.253(5) . ?
O7 N6 1.225(14) . ?
N1 C7 1.338(7) . ?
N1 C6 1.396(7) . ?
N2 C7 1.347(7) . ?
N2 C5 1.377(8) . ?
N2 H2 0.8600 . ?
N3 C10 1.344(8) . ?
N3 C11 1.351(7) . ?
N3 Cu1 2.016(5) 14 ?
N4 O3 1.166(10) 42_544 ?
N4 O4 1.210(8) 42_544 ?
N4 O5 1.359(13) 42_544 ?
N5 O6 1.253(4) 60_554 ?
N5 O6 1.253(5) 78_455 ?
N6 O7 1.225(14) 56_455 ?
N6 O7 1.225(14) 35_454 ?
N10 C14 1.104(19) . ?
C1 C2 1.379(8) . ?
C1 C6 1.409(8) . ?
C1 C13 1.486(8) . ?
C2 C3 1.402(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(8) . ?
C7 C8 1.478(8) . ?
C8 C12 1.394(8) . ?
C8 C9 1.397(8) . ?
C9 C10 1.377(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.351(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9595 . ?
C15 H15C 0.9608 . ?

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
O2 Cu1 O1 86.10(16) . 143_565 ?
O2 Cu1 N1 91.11(17) . . ?
O1 Cu1 N1 160.68(18) 143_565 . ?
O2 Cu1 N3 169.28(18) . 14 ?
O1 Cu1 N3 89.25(17) 143_565 14 ?
N1 Cu1 N3 96.41(19) . 14 ?
O2 Cu1 O3 80.0(3) . 42_544 ?
O1 Cu1 O3 110.2(4) 143_565 42_544 ?
N1 Cu1 O3 88.1(4) . 42_544 ?
N3 Cu1 O3 92.6(3) 14 42_544 ?
O2 Cu1 O4 84.7(2) . . ?
O1 Cu1 O4 80.7(2) 143_565 . ?
N1 Cu1 O4 118.2(2) . . ?
N3 Cu1 O4 85.1(2) 14 . ?
O3 Cu1 O4 30.4(3) 42_544 . ?
C3 I1 I1 149.8(2) . 29_554 ?
C3 I1 I1 90.0(2) . 81_455 ?
I1 I1 I1 60.0 29_554 81_455 ?
C13 O1 Cu1 107.1(4) . 117_665 ?
H1WA O1W H1WB 106.6 . . ?
C13 O2 Cu1 132.1(4) . . ?
N4 O3 O4 60.5(7) . 42_544 ?
N4 O3 O5 66.6(8) . 42_544 ?
O4 O3 O5 119.0(12) 42_544 42_544 ?
N4 O3 Cu1 134.0(9) . 42_544 ?
O4 O3 Cu1 75.5(7) 42_544 42_544 ?
O5 O3 Cu1 156.9(9) 42_544 42_544 ?
N4 O4 O3 56.9(6) . 42_544 ?
N4 O4 O5 61.3(7) . 42_544 ?
O3 O4 O5 106.9(10) 42_544 42_544 ?
N4 O4 Cu1 129.3(6) . . ?
O3 O4 Cu1 74.1(6) 42_544 . ?
O5 O4 Cu1 131.2(7) 42_544 . ?
O3 O5 N4 51.9(7) 42_544 . ?
O3 O5 O4 102.5(10) 42_544 42_544 ?
N4 O5 O4 51.4(6) . 42_544 ?
C7 N1 C6 104.8(5) . . ?
C7 N1 Cu1 134.6(4) . . ?
C6 N1 Cu1 117.5(4) . . ?
C7 N2 C5 107.7(5) . . ?
C7 N2 H2 126.2 . . ?
C5 N2 H2 126.2 . . ?
C10 N3 C11 117.9(5) . . ?
C10 N3 Cu1 120.6(4) . 14 ?
C11 N3 Cu1 121.0(4) . 14 ?
O3 N4 O3 154.4(14) . 42_544 ?
O3 N4 O4 127.5(7) . . ?
O3 N4 O4 62.6(7) 42_544 . ?
O3 N4 O4 62.6(7) . 42_544 ?
O3 N4 O4 127.5(7) 42_544 42_544 ?
O4 N4 O4 140.7(9) . 42_544 ?
O3 N4 O5 116.0(8) . . ?
O3 N4 O5 61.5(9) 42_544 . ?
O4 N4 O5 116.4(7) . . ?
O4 N4 O5 67.3(8) 42_544 . ?
O3 N4 O5 61.5(9) . 42_544 ?
O3 N4 O5 116.0(8) 42_544 42_544 ?
O4 N4 O5 67.3(8) . 42_544 ?
O4 N4 O5 116.4(7) 42_544 42_544 ?
O5 N4 O5 169.9(15) . 42_544 ?
O6 N5 O6 119.995(3) 60_554 . ?
O6 N5 O6 120.008(2) 60_554 78_455 ?
O6 N5 O6 119.997(3) . 78_455 ?
O7 N6 O7 119.995(4) 56_455 . ?
O7 N6 O7 119.998(2) 56_455 35_454 ?
O7 N6 O7 120.006(3) . 35_454 ?
C2 C1 C6 117.6(5) . . ?
C2 C1 C13 121.4(5) . . ?
C6 C1 C13 121.0(5) . . ?
C1 C2 C3 122.0(6) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 H2A 119.0 . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 I1 119.5(5) . . ?
C2 C3 I1 119.0(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
I1 C3 H3 1.5 . . ?
C3 C4 C5 116.7(6) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
N2 C5 C6 105.8(5) . . ?
N2 C5 C4 131.7(6) . . ?
C6 C5 C4 122.5(6) . . ?
C5 C6 N1 109.3(5) . . ?
C5 C6 C1 119.7(5) . . ?
N1 C6 C1 131.0(5) . . ?
N1 C7 N2 112.4(5) . . ?
N1 C7 C8 126.2(5) . . ?
N2 C7 C8 121.3(5) . . ?
C12 C8 C9 118.4(5) . . ?
C12 C8 C7 120.9(5) . . ?
C9 C8 C7 120.7(5) . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N3 C10 C9 123.5(6) . . ?
N3 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 C12 122.2(5) . . ?
N3 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C8 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C8 C12 H12 120.4 . . ?
O1 C13 O2 121.0(5) . . ?
O1 C13 C1 118.2(5) . . ?
O2 C13 C1 120.9(5) . . ?
N10 C14 C15 175.4(17) . . ?
C14 C15 H15A 110.8 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 110.4 . . ?
C14 C15 H15C 108.6 . . ?
H15A C15 H15C 110.3 . . ?
H15B C15 H15C 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.121
