# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_JLU-Liu31
_database_code_depnum_ccdc_archive 'CCDC 1480153'
_audit_update_record             
;
2016-06-04 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C136 H180 Cu8 I4 N24 O32'
_chemical_formula_sum            'C136 H180 Cu8 I4 N24 O32'
_chemical_formula_weight         3678.95

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   33.712(7)
_cell_length_b                   19.058(4)
_cell_length_c                   33.611(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21595(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10118
_cell_measurement_theta_min      1.208
_cell_measurement_theta_max      25.326

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             7456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.399
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68324
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.208
_diffrn_reflns_theta_max         25.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10118
_reflns_number_gt                6671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10118
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43138(2) 0.08019(3) 0.2500 0.06986(18) Uani 1 2 d S T P . .
I2 I 0.5000 -0.07698(3) 0.31862(2) 0.07002(18) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.05378(5) 0.28825(3) 0.0667(3) Uani 1 2 d S T P . .
Cu2 Cu 0.46159(3) -0.05055(5) 0.2500 0.0675(3) Uani 1 2 d S T P . .
Cu3 Cu 0.24313(2) 0.18212(2) 0.49748(2) 0.03410(14) Uani 1 1 d . . . . .
O1 O 0.29357(8) 0.18593(14) 0.46852(10) 0.0540(8) Uani 1 1 d . . . . .
O2 O 0.30632(8) 0.29953(14) 0.47359(9) 0.0508(7) Uani 1 1 d . . . . .
O3 O 0.28453(9) -0.30005(15) 0.05294(8) 0.0538(8) Uani 1 1 d . . . . .
O4 O 0.27280(10) -0.18629(15) 0.04783(9) 0.0548(8) Uani 1 1 d . . . . .
N1 N 0.5000 0.1200(3) 0.33591(16) 0.0619(16) Uani 1 2 d S T P . .
N2 N 0.41369(17) -0.1158(3) 0.2500 0.0615(16) Uani 1 2 d S T P . .
N3 N 0.24053(9) 0.06798(15) 0.49896(10) 0.0382(8) Uani 1 1 d . . . . .
C1 C 0.46626(13) 0.1394(3) 0.35312(15) 0.0717(16) Uani 1 1 d . . . . .
H1 H 0.4425 0.1254 0.3415 0.086 Uiso 1 1 calc R U . . .
C2 C 0.46469(12) 0.1793(3) 0.38751(14) 0.0604(13) Uani 1 1 d . . . . .
C3 C 0.5000 0.2005(4) 0.4038(2) 0.0624(19) Uani 1 2 d S T P . .
H3 H 0.5000 0.2295 0.4261 0.075 Uiso 1 2 calc R U P . .
C4 C 0.42542(12) 0.1968(3) 0.40591(14) 0.0542(12) Uani 1 1 d . . . . .
C5 C 0.39710(15) 0.1461(3) 0.40869(17) 0.0791(17) Uani 1 1 d . . . . .
H5 H 0.4021 0.1018 0.3982 0.095 Uiso 1 1 calc R U . . .
C6 C 0.36108(14) 0.1594(3) 0.42683(16) 0.0720(15) Uani 1 1 d . . . . .
H6 H 0.3422 0.1240 0.4288 0.086 Uiso 1 1 calc R U . . .
C7 C 0.35309(12) 0.2246(2) 0.44198(13) 0.0497(11) Uani 1 1 d . . . . .
C8 C 0.38137(14) 0.2755(3) 0.43932(15) 0.0670(14) Uani 1 1 d . . . . .
H8 H 0.3763 0.3198 0.4498 0.080 Uiso 1 1 calc R U . . .
C9 C 0.41801(14) 0.2619(3) 0.42102(16) 0.0724(16) Uani 1 1 d . . . . .
H9 H 0.4371 0.2970 0.4192 0.087 Uiso 1 1 calc R U . . .
C10 C 0.31417(11) 0.2375(2) 0.46271(12) 0.0415(10) Uani 1 1 d . . . . .
C11 C 0.39670(15) -0.1363(3) 0.21620(12) 0.0647(15) Uani 1 1 d . . . . .
H11 H 0.4078 -0.1213 0.1923 0.078 Uiso 1 1 calc R U . . .
C12 C 0.36347(14) -0.1789(3) 0.21463(12) 0.0609(13) Uani 1 1 d . . . . .
C13 C 0.3469(2) -0.1993(4) 0.2500 0.0620(19) Uani 1 2 d S T P . .
H13 H 0.3243 -0.2273 0.2500 0.074 Uiso 1 2 calc R U P . .
C14 C 0.34511(14) -0.1958(3) 0.17500(12) 0.0586(13) Uani 1 1 d . . . . .
C15 C 0.33341(18) -0.2612(3) 0.16597(14) 0.0811(18) Uani 1 1 d . . . . .
H15 H 0.3373 -0.2970 0.1844 0.097 Uiso 1 1 calc R U . . .
C16 C 0.31573(17) -0.2764(3) 0.13002(14) 0.0749(16) Uani 1 1 d . . . . .
H16 H 0.3093 -0.3226 0.1238 0.090 Uiso 1 1 calc R U . . .
C17 C 0.30751(13) -0.2240(2) 0.10345(12) 0.0473(10) Uani 1 1 d . . . . .
C18 C 0.31886(18) -0.1579(3) 0.11278(14) 0.0855(19) Uani 1 1 d . . . . .
H18 H 0.3136 -0.1216 0.0951 0.103 Uiso 1 1 calc R U . . .
C19 C 0.33819(19) -0.1433(3) 0.14829(15) 0.0856(19) Uani 1 1 d . . . . .
H19 H 0.3464 -0.0977 0.1539 0.103 Uiso 1 1 calc R U . . .
C20 C 0.28658(12) -0.2379(2) 0.06512(12) 0.0449(11) Uani 1 1 d . . . . .
C21 C 0.2800(2) 0.0403(3) 0.4969(2) 0.104(2) Uiso 1 1 d . . . . .
H21A H 0.2962 0.0622 0.5173 0.125 Uiso 1 1 calc R U . . .
H21B H 0.2914 0.0513 0.4712 0.125 Uiso 1 1 calc R U . . .
C22 C 0.2191(2) 0.0394(3) 0.4642(2) 0.101(2) Uiso 1 1 d . . . . .
H22A H 0.2316 0.0555 0.4399 0.122 Uiso 1 1 calc R U . . .
H22B H 0.1919 0.0559 0.4644 0.122 Uiso 1 1 calc R U . . .
C23 C 0.2198(2) 0.0429(3) 0.5343(2) 0.106(2) Uiso 1 1 d . . . . .
H23A H 0.1928 0.0605 0.5341 0.127 Uiso 1 1 calc R U . . .
H23B H 0.2329 0.0609 0.5579 0.127 Uiso 1 1 calc R U . . .


_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
I1 Cu2 2.6918(13) . ?
I1 Cu1 2.6940(7) 10_556 ?
I1 Cu1 2.6940(7) . ?
I2 Cu2 2.6927(8) . ?
I2 Cu2 2.6927(8) 3_655 ?
I2 Cu1 2.6930(13) . ?
Cu1 N1 2.039(5) . ?
Cu1 Cu1 2.5715(18) 10_556 ?
Cu1 I1 2.6940(7) 3_655 ?
Cu1 Cu2 2.6988(11) . ?
Cu1 Cu2 2.6988(11) 3_655 ?
Cu2 N2 2.038(5) . ?
Cu2 Cu2 2.5900(18) 3_655 ?
Cu2 I2 2.6928(7) 10_556 ?
Cu2 Cu1 2.6987(11) 10_556 ?
Cu3 O1 1.961(3) . ?
Cu3 O2 1.961(3) 13_556 ?
Cu3 O3 1.964(3) 7 ?
Cu3 O4 1.967(3) 11_556 ?
Cu3 N3 2.178(3) . ?
Cu3 Cu3 2.6340(10) 13_556 ?
O1 C10 1.219(5) . ?
O2 C10 1.265(5) . ?
O2 Cu3 1.961(3) 13_556 ?
O3 C20 1.255(5) . ?
O3 Cu3 1.964(3) 7_545 ?
O4 C20 1.233(5) . ?
O4 Cu3 1.967(3) 11 ?
N1 C1 1.328(5) 12_655 ?
N1 C1 1.328(5) . ?
N2 C11 1.331(5) . ?
N2 C11 1.331(5) 10_556 ?
N3 C21 1.432(7) . ?
N3 C23 1.457(7) . ?
N3 C22 1.477(7) . ?
C1 C2 1.385(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(5) . ?
C2 C4 1.499(6) . ?
C3 C2 1.372(5) 12_655 ?
C3 H3 0.9300 . ?
C4 C5 1.362(6) . ?
C4 C9 1.364(6) . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(6) . ?
C7 C10 1.506(5) . ?
C8 C9 1.404(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(5) . ?
C12 C14 1.504(5) . ?
C13 C12 1.370(5) 10_556 ?
C13 H13 0.9300 . ?
C14 C15 1.342(6) . ?
C14 C19 1.365(7) . ?
C15 C16 1.378(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(6) . ?
C17 C20 1.493(5) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C21 1.551(12) 4_556 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.570(8) 4_556 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C22 1.570(8) 4_556 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?

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
Cu2 I1 Cu1 60.14(3) . 10_556 ?
Cu2 I1 Cu1 60.14(3) . . ?
Cu1 I1 Cu1 57.01(4) 10_556 . ?
Cu2 I2 Cu2 57.49(4) . 3_655 ?
Cu2 I2 Cu1 60.15(3) . . ?
Cu2 I2 Cu1 60.15(3) 3_655 . ?
N1 Cu1 Cu1 141.76(18) . 10_556 ?
N1 Cu1 I2 105.96(18) . . ?
Cu1 Cu1 I2 112.27(2) 10_556 . ?
N1 Cu1 I1 105.02(9) . 3_655 ?
Cu1 Cu1 I1 61.493(18) 10_556 3_655 ?
I2 Cu1 I1 110.72(3) . 3_655 ?
N1 Cu1 I1 105.02(9) . . ?
Cu1 Cu1 I1 61.493(18) 10_556 . ?
I2 Cu1 I1 110.72(3) . . ?
I1 Cu1 I1 118.33(4) 3_655 . ?
N1 Cu1 Cu2 146.12(10) . . ?
Cu1 Cu1 Cu2 61.55(2) 10_556 . ?
I2 Cu1 Cu2 59.92(3) . . ?
I1 Cu1 Cu2 108.80(3) 3_655 . ?
I1 Cu1 Cu2 59.89(3) . . ?
N1 Cu1 Cu2 146.12(10) . 3_655 ?
Cu1 Cu1 Cu2 61.55(2) 10_556 3_655 ?
I2 Cu1 Cu2 59.92(3) . 3_655 ?
I1 Cu1 Cu2 59.89(3) 3_655 3_655 ?
I1 Cu1 Cu2 108.80(3) . 3_655 ?
Cu2 Cu1 Cu2 57.35(5) . 3_655 ?
N2 Cu2 Cu2 142.40(19) . 3_655 ?
N2 Cu2 I1 105.37(19) . . ?
Cu2 Cu2 I1 112.23(2) 3_655 . ?
N2 Cu2 I2 105.48(9) . . ?
Cu2 Cu2 I2 61.255(18) 3_655 . ?
I1 Cu2 I2 110.80(3) . . ?
N2 Cu2 I2 105.48(9) . 10_556 ?
Cu2 Cu2 I2 61.256(18) 3_655 10_556 ?
I1 Cu2 I2 110.80(3) . 10_556 ?
I2 Cu2 I2 117.87(4) . 10_556 ?
N2 Cu2 Cu1 146.07(10) . 10_556 ?
Cu2 Cu2 Cu1 61.33(2) 3_655 10_556 ?
I1 Cu2 Cu1 59.97(3) . 10_556 ?
I2 Cu2 Cu1 108.37(3) . 10_556 ?
I2 Cu2 Cu1 59.93(3) 10_556 10_556 ?
N2 Cu2 Cu1 146.06(10) . . ?
Cu2 Cu2 Cu1 61.33(2) 3_655 . ?
I1 Cu2 Cu1 59.97(3) . . ?
I2 Cu2 Cu1 59.93(3) . . ?
I2 Cu2 Cu1 108.37(3) 10_556 . ?
Cu1 Cu2 Cu1 56.90(5) 10_556 . ?
O1 Cu3 O2 167.59(11) . 13_556 ?
O1 Cu3 O3 88.67(13) . 7 ?
O2 Cu3 O3 89.64(13) 13_556 7 ?
O1 Cu3 O4 89.11(14) . 11_556 ?
O2 Cu3 O4 89.91(13) 13_556 11_556 ?
O3 Cu3 O4 167.60(12) 7 11_556 ?
O1 Cu3 N3 94.78(12) . . ?
O2 Cu3 N3 97.62(12) 13_556 . ?
O3 Cu3 N3 99.98(12) 7 . ?
O4 Cu3 N3 92.37(12) 11_556 . ?
O1 Cu3 Cu3 80.96(8) . 13_556 ?
O2 Cu3 Cu3 86.70(8) 13_556 13_556 ?
O3 Cu3 Cu3 88.23(9) 7 13_556 ?
O4 Cu3 Cu3 79.37(8) 11_556 13_556 ?
N3 Cu3 Cu3 170.71(9) . 13_556 ?
C10 O1 Cu3 127.1(3) . . ?
C10 O2 Cu3 119.2(3) . 13_556 ?
C20 O3 Cu3 118.1(3) . 7_545 ?
C20 O4 Cu3 129.0(3) . 11 ?
C1 N1 C1 117.8(6) 12_655 . ?
C1 N1 Cu1 120.9(3) 12_655 . ?
C1 N1 Cu1 120.9(3) . . ?
C11 N2 C11 117.2(5) . 10_556 ?
C11 N2 Cu2 121.4(3) . . ?
C11 N2 Cu2 121.4(3) 10_556 . ?
C21 N3 C23 111.3(5) . . ?
C21 N3 C22 106.3(4) . . ?
C23 N3 C22 106.8(4) . . ?
C21 N3 Cu3 109.2(3) . . ?
C23 N3 Cu3 111.4(3) . . ?
C22 N3 Cu3 111.7(3) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C4 122.4(4) . . ?
C1 C2 C4 120.0(4) . . ?
C2 C3 C2 120.4(6) . 12_655 ?
C2 C3 H3 119.8 . . ?
C2 C3 H3 119.8 12_655 . ?
C5 C4 C9 119.5(4) . . ?
C5 C4 C2 119.3(4) . . ?
C9 C4 C2 121.2(4) . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 C10 121.6(4) . . ?
C6 C7 C10 119.4(4) . . ?
C7 C8 C9 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 119.5(5) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
O1 C10 O2 126.0(4) . . ?
O1 C10 C7 116.0(4) . . ?
O2 C10 C7 117.9(4) . . ?
N2 C11 C12 123.6(4) . . ?
N2 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 C14 122.7(4) . . ?
C11 C12 C14 119.5(4) . . ?
C12 C13 C12 120.4(6) . 10_556 ?
C12 C13 H13 119.8 . . ?
C12 C13 H13 119.8 10_556 . ?
C15 C14 C19 118.8(4) . . ?
C15 C14 C12 121.4(4) . . ?
C19 C14 C12 119.7(4) . . ?
C14 C15 C16 121.4(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 118.1(4) . . ?
C18 C17 C20 120.0(4) . . ?
C16 C17 C20 121.9(4) . . ?
C17 C18 C19 121.3(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.9(5) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O4 C20 O3 125.3(4) . . ?
O4 C20 C17 116.3(4) . . ?
O3 C20 C17 118.4(4) . . ?
N3 C21 C21 111.0(3) . 4_556 ?
N3 C21 H21A 109.4 . . ?
C21 C21 H21A 109.4 4_556 . ?
N3 C21 H21B 109.4 . . ?
C21 C21 H21B 109.4 4_556 . ?
H21A C21 H21B 108.0 . . ?
N3 C22 C23 109.6(5) . 4_556 ?
N3 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 4_556 . ?
N3 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 4_556 . ?
H22A C22 H22B 108.2 . . ?
N3 C23 C22 111.2(5) . 4_556 ?
N3 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 4_556 . ?
N3 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 4_556 . ?
H23A C23 H23B 108.0 . . ?

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.110



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1480154'
_audit_update_record             
;
2016-06-04 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        JLU-32
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C123 H185 Cu7 I4 N25 O34'
_chemical_formula_weight         3510.34

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'
I I -0.4742 1.8119 '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   Pnnm

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

_cell_length_a                   34.9115(8)
_cell_length_b                   41.3131(9)
_cell_length_c                   28.9710(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     41784.9(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8076
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      19.44

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14280
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7561
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_process_details   sadabs

_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  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            272669
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.99
_diffrn_reflns_theta_max         25.07
_reflns_number_total             37874
_reflns_number_gt                16586
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0609P)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         37874
_refine_ls_number_parameters     878
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.844
_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
C21 C 0.1218(2) 0.00809(19) 0.5000 0.113(3) Uani 1 2 d SDU . .
H21A H 0.1176 -0.0052 0.4729 0.135 Uiso 0.50 1 calc PR A 1
H21B H 0.1176 -0.0052 0.5271 0.135 Uiso 0.50 1 calc PR A 1
C22A C 0.1463(3) 0.0621(3) 0.4533(4) 0.068(3) Uani 0.591(12) 1 d PDU . 1
H22A H 0.1612 0.0515 0.4294 0.082 Uiso 0.591(12) 1 calc PR . 1
H22B H 0.1460 0.0852 0.4468 0.082 Uiso 0.591(12) 1 calc PR . 1
C23A C 0.1054(3) 0.0490(3) 0.4532(3) 0.071(3) Uani 0.591(12) 1 d PDU . 1
H23A H 0.0879 0.0663 0.4450 0.085 Uiso 0.591(12) 1 calc PR . 1
H23B H 0.1032 0.0322 0.4300 0.085 Uiso 0.591(12) 1 calc PR . 1
C22B C 0.1410(4) 0.0803(4) 0.4735(5) 0.063(3) Uani 0.409(12) 1 d PDU . 2
H22C H 0.1593 0.0653 0.4601 0.075 Uiso 0.409(12) 1 calc PR . 2
H22D H 0.1439 0.1017 0.4601 0.075 Uiso 0.409(12) 1 calc PR . 2
C23B C 0.0986(4) 0.0675(4) 0.4729(5) 0.066(3) Uani 0.409(12) 1 d PDU . 2
H23C H 0.0804 0.0826 0.4594 0.079 Uiso 0.409(12) 1 calc PR . 2
H23D H 0.0958 0.0461 0.4594 0.079 Uiso 0.409(12) 1 calc PR . 2
C20 C 0.1631(2) 0.02063(19) 0.5000 0.112(3) Uani 1 2 d SDU . .
H20A H 0.1763 0.0125 0.5271 0.134 Uiso 0.50 1 calc PR B 1
H20B H 0.1763 0.0125 0.4729 0.134 Uiso 0.50 1 calc PR B 1
C1 C 0.45124(19) -0.0115(2) 0.9386(2) 0.070(2) Uani 1 1 d . . 1
C2 C 0.42103(19) -0.01888(19) 0.9031(2) 0.079(2) Uani 1 1 d . . 1
C3 C 0.4010(2) 0.00584(19) 0.8816(2) 0.101(3) Uani 1 1 d . . 1
H3 H 0.4067 0.0272 0.8889 0.121 Uiso 1 1 calc R . 1
C4 C 0.3728(2) -0.00068(18) 0.8498(2) 0.099(2) Uani 1 1 d . . 1
H4 H 0.3601 0.0162 0.8353 0.118 Uiso 1 1 calc R . 1
C5 C 0.36326(19) -0.03274(18) 0.8393(2) 0.078(2) Uani 1 1 d . . 1
C6 C 0.3833(2) -0.05726(18) 0.8604(2) 0.098(2) Uani 1 1 d . . 1
H6 H 0.3776 -0.0788 0.8538 0.118 Uiso 1 1 calc R . 1
C7 C 0.4124(2) -0.04957(18) 0.8919(2) 0.090(2) Uani 1 1 d . . 1
H7 H 0.4261 -0.0663 0.9056 0.108 Uiso 1 1 calc R . 1
C8 C 0.33191(18) -0.04082(15) 0.80593(19) 0.0738(19) Uani 1 1 d . . 1
C9 C 0.3069(2) -0.06559(15) 0.8152(2) 0.084(2) Uani 1 1 d . . 1
H9 H 0.3101 -0.0771 0.8425 0.101 Uiso 1 1 calc R . 1
C10 C 0.27392(17) -0.05785(14) 0.74880(19) 0.0687(18) Uani 1 1 d . . 1
H10 H 0.2542 -0.0642 0.7291 0.082 Uiso 1 1 calc R . 1
C11 C 0.29631(17) -0.03225(15) 0.73579(19) 0.0662(18) Uani 1 1 d . . 1
C12 C 0.32613(18) -0.02408(14) 0.7654(2) 0.0748(19) Uani 1 1 d . . 1
H12 H 0.3424 -0.0071 0.7577 0.090 Uiso 1 1 calc R . 1
C13 C 0.2906(2) -0.01485(14) 0.69007(19) 0.0702(18) Uani 1 1 d . . 1
C14 C 0.25439(17) -0.01088(15) 0.6715(2) 0.078(2) Uani 1 1 d . . 1
H14 H 0.2331 -0.0193 0.6867 0.094 Uiso 1 1 calc R . 1
C15 C 0.24989(19) 0.00551(15) 0.63055(19) 0.077(2) Uani 1 1 d . . 1
H15 H 0.2255 0.0078 0.6182 0.092 Uiso 1 1 calc R . 1
C16 C 0.28017(18) 0.01837(13) 0.60787(18) 0.0541(15) Uani 1 1 d . . 1
C17 C 0.31604(19) 0.01361(15) 0.6244(2) 0.081(2) Uani 1 1 d . . 1
H17 H 0.3370 0.0212 0.6079 0.097 Uiso 1 1 calc R . 1
C18 C 0.32153(18) -0.00224(16) 0.6650(2) 0.087(2) Uani 1 1 d . . 1
H18 H 0.3463 -0.0048 0.6764 0.105 Uiso 1 1 calc R . 1
C19 C 0.27420(18) 0.03812(13) 0.56631(18) 0.0516(15) Uani 1 1 d . . 1
C24 C 0.2533(2) 0.12143(15) 0.44094(19) 0.0626(17) Uani 1 1 d . . 1
C25 C 0.2474(2) 0.14960(14) 0.40827(19) 0.0669(18) Uani 1 1 d . . 1
C26 C 0.2132(2) 0.15481(16) 0.3864(2) 0.087(2) Uani 1 1 d . . 1
H26 H 0.1926 0.1412 0.3923 0.105 Uiso 1 1 calc R . 1
C27 C 0.2090(2) 0.17967(16) 0.3561(2) 0.100(3) Uani 1 1 d . . 1
H27 H 0.1856 0.1829 0.3416 0.120 Uiso 1 1 calc R . 1
C28 C 0.2390(2) 0.20001(14) 0.3468(2) 0.0701(18) Uani 1 1 d . . 1
C29 C 0.2733(2) 0.19538(15) 0.3702(2) 0.095(2) Uani 1 1 d . . 1
H29 H 0.2938 0.2093 0.3651 0.114 Uiso 1 1 calc R . 1
C30 C 0.2768(2) 0.17045(16) 0.4005(2) 0.091(2) Uani 1 1 d . . 1
H30 H 0.2997 0.1676 0.4163 0.109 Uiso 1 1 calc R . 1
C31 C 0.23685(19) 0.22658(15) 0.31134(19) 0.0728(19) Uani 1 1 d . . 1
C32 C 0.25049(18) 0.25723(15) 0.32012(19) 0.074(2) Uani 1 1 d . . 1
H32 H 0.2613 0.2613 0.3489 0.088 Uiso 1 1 calc R . 1
C33 C 0.23285(18) 0.27521(15) 0.24843(19) 0.0722(19) Uani 1 1 d . . 1
H33 H 0.2318 0.2919 0.2269 0.087 Uiso 1 1 calc R . 1
C34 C 0.21776(19) 0.24554(15) 0.2367(2) 0.0733(19) Uani 1 1 d . . 1
C35 C 0.21965(19) 0.22116(14) 0.2694(2) 0.081(2) Uani 1 1 d . . 1
H35 H 0.2092 0.2010 0.2630 0.097 Uiso 1 1 calc R . 1
C36 C 0.2007(2) 0.24012(15) 0.1907(2) 0.074(2) Uani 1 1 d . . 1
C37 C 0.1770(2) 0.26254(15) 0.1695(2) 0.089(2) Uani 1 1 d . . 1
H37 H 0.1730 0.2824 0.1838 0.106 Uiso 1 1 calc R . 1
C38 C 0.1590(2) 0.25628(16) 0.1272(2) 0.088(2) Uani 1 1 d . . 1
H38 H 0.1433 0.2717 0.1134 0.106 Uiso 1 1 calc R . 1
C39 C 0.16506(19) 0.22686(17) 0.1069(2) 0.0733(19) Uani 1 1 d . . 1
C40 C 0.1889(2) 0.20365(16) 0.1268(2) 0.097(2) Uani 1 1 d . . 1
H40 H 0.1930 0.1839 0.1123 0.116 Uiso 1 1 calc R . 1
C41 C 0.2062(2) 0.21069(17) 0.1683(2) 0.098(2) Uani 1 1 d . . 1
H41 H 0.2221 0.1953 0.1818 0.118 Uiso 1 1 calc R . 1
C42 C 0.1433(2) 0.2167(2) 0.06379(19) 0.071(2) Uani 1 1 d . . 1
C43 C -0.02166(16) 0.03718(13) 0.43605(17) 0.0467(14) Uani 1 1 d . . 1
C44 C -0.03416(16) 0.05583(13) 0.39457(17) 0.0523(15) Uani 1 1 d . . 1
C45 C -0.06907(17) 0.04997(15) 0.37415(19) 0.0738(19) Uani 1 1 d . . 1
H45 H -0.0856 0.0349 0.3873 0.089 Uiso 1 1 calc R . 1
C46 C -0.07996(16) 0.06587(16) 0.3349(2) 0.080(2) Uani 1 1 d . . 1
H46 H -0.1034 0.0609 0.3215 0.096 Uiso 1 1 calc R . 1
C47 C -0.05724(16) 0.08893(15) 0.31487(19) 0.0660(17) Uani 1 1 d . . 1
C48 C -0.02240(18) 0.09577(15) 0.3357(2) 0.084(2) Uani 1 1 d . . 1
H48 H -0.0064 0.1116 0.3234 0.101 Uiso 1 1 calc R . 1
C49 C -0.01142(18) 0.07897(15) 0.37509(19) 0.0760(19) Uani 1 1 d . . 1
H49 H 0.0121 0.0836 0.3886 0.091 Uiso 1 1 calc R . 1
C50 C -0.06791(17) 0.10568(14) 0.27094(19) 0.0651(17) Uani 1 1 d . . 1
C51 C -0.10561(16) 0.11113(14) 0.25905(18) 0.0647(17) Uani 1 1 d . . 1
H51 H -0.1247 0.1046 0.2795 0.078 Uiso 1 1 calc R . 1
C52 C -0.03978(17) 0.11535(14) 0.2385(2) 0.0750(19) Uani 1 1 d . . 1
H52 H -0.0141 0.1117 0.2450 0.090 Uiso 1 1 calc R . 1
C53 C -0.04974(18) 0.12994(15) 0.1982(2) 0.075(2) Uani 1 1 d . . 1
C54 C -0.08863(18) 0.13418(15) 0.1895(2) 0.080(2) Uani 1 1 d . . 1
H54 H -0.0959 0.1436 0.1617 0.096 Uiso 1 1 calc R . 1
C55 C -0.02175(19) 0.14139(18) 0.1645(2) 0.0746(19) Uani 1 1 d . . 1
C56 C 0.0088(2) 0.12345(18) 0.1514(2) 0.097(2) Uani 1 1 d . . 1
H56 H 0.0129 0.1034 0.1650 0.116 Uiso 1 1 calc R . 1
C57 C 0.03389(19) 0.13430(17) 0.1184(2) 0.085(2) Uani 1 1 d . . 1
H57 H 0.0545 0.1214 0.1096 0.102 Uiso 1 1 calc R . 1
C58 C 0.0287(2) 0.16452(18) 0.0980(2) 0.077(2) Uani 1 1 d . . 1
C59 C -0.0021(2) 0.18310(17) 0.1114(2) 0.091(2) Uani 1 1 d . . 1
H59 H -0.0060 0.2034 0.0986 0.109 Uiso 1 1 calc R . 1
C60 C -0.02657(19) 0.1714(2) 0.1436(2) 0.101(3) Uani 1 1 d . . 1
H60 H -0.0475 0.1840 0.1520 0.121 Uiso 1 1 calc R . 1
C61 C 0.0565(2) 0.17647(18) 0.0602(2) 0.0695(18) Uani 1 1 d U . 1
C62 C -0.17274(18) 0.13403(17) 0.02670(17) 0.087(2) Uani 1 1 d . . 1
H62A H -0.1632 0.1134 0.0379 0.105 Uiso 1 1 calc R . 1
H62B H -0.1558 0.1509 0.0379 0.105 Uiso 1 1 calc R . 1
C63 C -0.2248(2) 0.17142(14) 0.02671(16) 0.077(2) Uani 1 1 d . . 1
H63A H -0.2082 0.1885 0.0380 0.093 Uiso 1 1 calc R . 1
H63B H -0.2505 0.1755 0.0380 0.093 Uiso 1 1 calc R . 1
C64 C -0.2352(2) 0.11320(16) 0.02737(18) 0.094(2) Uani 1 1 d . . 1
H64A H -0.2612 0.1160 0.0387 0.113 Uiso 1 1 calc R . 1
H64B H -0.2257 0.0926 0.0387 0.113 Uiso 1 1 calc R . 1
Cu1 Cu 0.50997(3) -0.03080(3) 1.0000 0.0608(3) Uani 1 2 d S . 1
Cu2 Cu 0.30037(3) 0.08384(2) 0.5000 0.0456(2) Uani 1 2 d S . 1
Cu3 Cu 0.22510(3) 0.07135(2) 0.5000 0.0428(2) Uani 1 2 d S . 1
Cu4 Cu 0.03411(2) 0.01564(2) 0.5000 0.0378(2) Uani 1 2 d S . 1
Cu5 Cu 0.11861(3) 0.16926(2) 0.0000 0.0585(3) Uani 1 2 d S . 1
Cu6 Cu 0.08325(3) 0.22577(2) 0.0000 0.0575(3) Uani 1 2 d S . 1
Cu7 Cu -0.17140(2) 0.132661(19) 0.19857(2) 0.0707(2) Uani 1 1 d . . 1
Cu8 Cu -0.24252(2) 0.110629(18) 0.19252(2) 0.0708(2) Uani 1 1 d . . 1
Cu9 Cu -0.21215(2) 0.139380(18) 0.11713(2) 0.0720(2) Uani 1 1 d . . 1
Cu10 Cu -0.22993(2) 0.174064(16) 0.19302(2) 0.0675(2) Uani 1 1 d . . 1
I1 I -0.166636(12) 0.187690(9) 0.143575(12) 0.06598(13) Uani 1 1 d . . 1
I2 I -0.217404(12) 0.139835(9) 0.270059(12) 0.06471(12) Uani 1 1 d . . 1
I3 I -0.186285(15) 0.081802(11) 0.143462(15) 0.08850(16) Uani 1 1 d . . 1
I4 I -0.285991(13) 0.149416(11) 0.139073(14) 0.07533(14) Uani 1 1 d . . 1
N1 N 0.27860(15) -0.07403(11) 0.78752(16) 0.0727(15) Uani 1 1 d . . 1
N2 N 0.16450(16) 0.05616(13) 0.5000 0.0452(14) Uani 1 2 d SDU . 1
N3 N 0.09424(15) 0.03526(14) 0.5000 0.0492(15) Uani 1 2 d SDU . 1
N4 N 0.24917(15) 0.28125(11) 0.29005(16) 0.0696(15) Uani 1 1 d . . 1
N5 N -0.11610(13) 0.12535(12) 0.21947(16) 0.0694(14) Uani 1 1 d . . 1
N6 N -0.21104(16) 0.13944(12) 0.04437(15) 0.0682(14) Uani 1 1 d . . 1
O1 O 0.5251(2) -0.08237(16) 1.0000 0.124(3) Uani 0.50 1 d P C 1
O2 O 0.47017(12) -0.03503(12) 0.95248(14) 0.0787(13) Uani 1 1 d . . 1
O3 O 0.45361(12) 0.01779(12) 0.95186(13) 0.0799(13) Uani 1 1 d . . 1
O4 O 0.30336(11) 0.05085(9) 0.54839(12) 0.0624(11) Uani 1 1 d . . 1
O5 O 0.24077(11) 0.04073(8) 0.54970(11) 0.0558(10) Uani 1 1 d . . 1
O6 O 0.28705(13) 0.11545(10) 0.45354(14) 0.0760(13) Uani 1 1 d . . 1
O7 O 0.22309(12) 0.10607(9) 0.45283(12) 0.0638(11) Uani 1 1 d . . 1
O8 O 0.36181(18) 0.09430(16) 0.5000 0.109(2) Uani 1 2 d S . 1
O9 O 0.01090(11) 0.04318(8) 0.45165(11) 0.0563(10) Uani 1 1 d . . 1
O10 O -0.04525(10) 0.01656(8) 0.45149(11) 0.0547(10) Uani 1 1 d . . 1
O11 O 0.08172(13) 0.15675(11) 0.04675(14) 0.0849(14) Uani 1 1 d U . 1
O12 O 0.05178(12) 0.20497(11) 0.04691(13) 0.0750(12) Uani 1 1 d . . 1
O13 O 0.1509(2) 0.12382(16) 0.0000 0.126(3) Uani 1 2 d S . 1
O14 O 0.0531(2) 0.27259(15) 0.0000 0.116(2) Uani 1 2 d S . 1
O15 O 0.14969(13) 0.18905(11) 0.04806(13) 0.0754(13) Uani 1 1 d . . 1
O16 O 0.12024(12) 0.23752(10) 0.04868(12) 0.0708(12) Uani 1 1 d . . 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
C21 N3 1.477(9) . ?
C21 C20 1.533(10) . ?
C22A N2 1.516(9) . ?
C22A C23A 1.526(11) . ?
C23A N3 1.522(9) . ?
C22B C22B 1.54(3) 6_556 ?
C22B C23B 1.575(14) . ?
C23B C23B 1.57(3) 6_556 ?
C20 N2 1.469(9) . ?
C1 O2 1.241(7) . ?
C1 O3 1.274(7) . ?
C1 C2 1.504(8) . ?
C2 C7 1.343(8) . ?
C2 C3 1.386(9) . ?
C3 C4 1.373(8) . ?
C4 C5 1.399(8) . ?
C5 C6 1.375(8) . ?
C5 C8 1.498(7) . ?
C6 C7 1.401(8) . ?
C8 C9 1.372(7) . ?
C8 C12 1.378(7) . ?
C9 N1 1.319(7) . ?
C10 N1 1.316(6) . ?
C10 C11 1.368(7) . ?
C11 C12 1.390(7) . ?
C11 C13 1.520(7) . ?
C13 C14 1.383(7) . ?
C13 C18 1.402(8) . ?
C14 C15 1.376(7) . ?
C15 C16 1.353(7) . ?
C16 C17 1.355(7) . ?
C16 C19 1.469(7) . ?
C17 C18 1.360(7) . ?
C19 O4 1.258(6) . ?
C19 O5 1.267(6) . ?
C24 O6 1.257(7) . ?
C24 O7 1.279(7) . ?
C24 C25 1.514(8) . ?
C25 C30 1.357(7) . ?
C25 C26 1.369(8) . ?
C26 C27 1.358(8) . ?
C27 C28 1.369(8) . ?
C28 C29 1.389(8) . ?
C28 C31 1.505(7) . ?
C29 C30 1.360(7) . ?
C31 C32 1.376(7) . ?
C31 C35 1.373(7) . ?
C32 N4 1.321(6) . ?
C33 N4 1.357(6) . ?
C33 C34 1.377(7) . ?
C34 C35 1.385(7) . ?
C34 C36 1.477(7) . ?
C36 C37 1.385(8) . ?
C36 C41 1.392(8) . ?
C37 C38 1.402(7) . ?
C38 C39 1.368(8) . ?
C39 C40 1.394(8) . ?
C39 C42 1.520(8) . ?
C40 C41 1.379(8) . ?
C42 O16 1.259(7) . ?
C42 O15 1.248(7) . ?
C43 O9 1.248(6) . ?
C43 O10 1.267(6) . ?
C43 C44 1.493(7) . ?
C44 C49 1.365(7) . ?
C44 C45 1.376(7) . ?
C45 C46 1.367(7) . ?
C46 C47 1.369(7) . ?
C47 C48 1.387(7) . ?
C47 C50 1.496(7) . ?
C48 C49 1.389(7) . ?
C50 C51 1.379(7) . ?
C50 C52 1.416(7) . ?
C51 N5 1.340(6) . ?
C52 C53 1.361(7) . ?
C53 C54 1.392(7) . ?
C53 C55 1.459(8) . ?
C54 N5 1.344(6) . ?
C55 C56 1.354(8) . ?
C55 C60 1.391(8) . ?
C56 C57 1.372(8) . ?
C57 C58 1.393(8) . ?
C58 C59 1.378(8) . ?
C58 C61 1.545(8) . ?
C59 C60 1.353(8) . ?
C61 O11 1.260(7) . ?
C61 O12 1.250(7) . ?
C62 N6 1.449(7) . ?
C62 C62 1.547(10) 6 ?
C63 N6 1.496(6) . ?
C63 C63 1.548(9) 6 ?
C64 N6 1.460(7) . ?
C64 C64 1.586(10) 6 ?
Cu1 O3 1.962(4) 5_657 ?
Cu1 O3 1.962(4) 2_655 ?
Cu1 O2 1.964(4) 6_557 ?
Cu1 O2 1.964(4) . ?
Cu1 O1 2.195(7) . ?
Cu1 Cu1 2.639(2) 5_657 ?
Cu2 O6 1.932(4) . ?
Cu2 O6 1.932(4) 6_556 ?
Cu2 O4 1.958(3) . ?
Cu2 O4 1.958(3) 6_556 ?
Cu2 O8 2.188(6) . ?
Cu2 Cu3 2.6782(13) . ?
Cu3 O7 1.982(4) 6_556 ?
Cu3 O7 1.982(4) . ?
Cu3 O5 1.993(3) 6_556 ?
Cu3 O5 1.993(3) . ?
Cu3 N2 2.206(5) . ?
Cu4 O10 1.973(3) 2 ?
Cu4 O10 1.973(3) 5_556 ?
Cu4 O9 1.978(3) . ?
Cu4 O9 1.978(3) 6_556 ?
Cu4 N3 2.250(5) . ?
Cu4 Cu4 2.7097(16) 5_556 ?
Cu5 O11 1.939(4) 6 ?
Cu5 O11 1.939(4) . ?
Cu5 O15 1.945(4) 6 ?
Cu5 O15 1.946(4) . ?
Cu5 O13 2.190(7) . ?
Cu5 Cu6 2.6411(15) . ?
Cu6 O12 1.947(4) 6 ?
Cu6 O12 1.948(4) . ?
Cu6 O16 1.973(4) . ?
Cu6 O16 1.973(4) 6 ?
Cu6 O14 2.202(6) . ?
Cu7 N5 2.046(5) . ?
Cu7 I2 2.6377(8) . ?
Cu7 Cu8 2.6504(11) . ?
Cu7 Cu10 2.6697(11) . ?
Cu7 I3 2.6895(9) . ?
Cu7 Cu9 2.7689(10) . ?
Cu7 I1 2.7811(8) . ?
Cu8 N1 2.051(5) 5_556 ?
Cu8 Cu10 2.6574(10) . ?
Cu8 I2 2.6966(8) . ?
Cu8 I4 2.6959(8) . ?
Cu8 I3 2.7005(10) . ?
Cu8 Cu9 2.7028(10) . ?
Cu9 N6 2.108(4) . ?
Cu9 I3 2.6562(9) . ?
Cu9 I1 2.6636(9) . ?
Cu9 I4 2.6874(9) . ?
Cu9 Cu10 2.6967(10) . ?
Cu10 N4 2.045(4) 3_455 ?
Cu10 I2 2.6781(7) . ?
Cu10 I1 2.6929(8) . ?
Cu10 I4 2.7037(9) . ?
N1 Cu8 2.051(5) 5_556 ?
N2 C22A 1.516(9) 6_556 ?
N3 C23A 1.522(9) 6_556 ?
N4 Cu10 2.045(4) 3 ?
O3 Cu1 1.962(4) 5_657 ?
O10 Cu4 1.974(3) 5_556 ?

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
N3 C21 C20 110.8(5) . . ?
N2 C22A C23A 109.6(7) . . ?
N3 C23A C22A 111.8(7) . . ?
C22B C22B C23B 90.6(7) 6_556 . ?
C23B C23B C22B 89.4(7) 6_556 . ?
N2 C20 C21 111.7(5) . . ?
O2 C1 O3 127.6(6) . . ?
O2 C1 C2 116.0(7) . . ?
O3 C1 C2 116.3(7) . . ?
C7 C2 C3 118.2(6) . . ?
C7 C2 C1 120.9(7) . . ?
C3 C2 C1 120.9(7) . . ?
C2 C3 C4 121.2(7) . . ?
C3 C4 C5 120.2(7) . . ?
C6 C5 C4 118.6(6) . . ?
C6 C5 C8 119.6(6) . . ?
C4 C5 C8 121.8(6) . . ?
C5 C6 C7 119.4(7) . . ?
C2 C7 C6 122.3(7) . . ?
C9 C8 C12 116.6(5) . . ?
C9 C8 C5 120.4(5) . . ?
C12 C8 C5 123.0(5) . . ?
N1 C9 C8 123.7(5) . . ?
N1 C10 C11 123.8(5) . . ?
C10 C11 C12 116.5(5) . . ?
C10 C11 C13 122.0(5) . . ?
C12 C11 C13 121.4(5) . . ?
C8 C12 C11 120.9(5) . . ?
C14 C13 C18 117.3(5) . . ?
C14 C13 C11 121.0(6) . . ?
C18 C13 C11 121.7(6) . . ?
C15 C14 C13 119.9(6) . . ?
C14 C15 C16 121.5(6) . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 C19 120.1(5) . . ?
C15 C16 C19 120.3(5) . . ?
C16 C17 C18 120.4(6) . . ?
C17 C18 C13 121.2(6) . . ?
O4 C19 O5 123.6(5) . . ?
O4 C19 C16 117.1(5) . . ?
O5 C19 C16 119.3(5) . . ?
O6 C24 O7 126.7(6) . . ?
O6 C24 C25 117.4(6) . . ?
O7 C24 C25 115.9(6) . . ?
C30 C25 C26 118.8(5) . . ?
C30 C25 C24 119.2(6) . . ?
C26 C25 C24 122.0(6) . . ?
C27 C26 C25 120.8(6) . . ?
C26 C27 C28 120.6(6) . . ?
C27 C28 C29 118.5(5) . . ?
C27 C28 C31 123.0(6) . . ?
C29 C28 C31 118.5(6) . . ?
C30 C29 C28 119.8(6) . . ?
C29 C30 C25 121.4(6) . . ?
C32 C31 C35 117.7(5) . . ?
C32 C31 C28 121.8(5) . . ?
C35 C31 C28 120.4(6) . . ?
N4 C32 C31 123.9(5) . . ?
N4 C33 C34 122.9(5) . . ?
C33 C34 C35 117.4(5) . . ?
C33 C34 C36 120.8(5) . . ?
C35 C34 C36 121.8(5) . . ?
C31 C35 C34 120.5(5) . . ?
C37 C36 C41 117.4(6) . . ?
C37 C36 C34 122.6(6) . . ?
C41 C36 C34 119.9(6) . . ?
C36 C37 C38 122.2(6) . . ?
C39 C38 C37 118.1(6) . . ?
C38 C39 C40 121.7(6) . . ?
C38 C39 C42 121.5(7) . . ?
C40 C39 C42 116.5(6) . . ?
C41 C40 C39 118.6(6) . . ?
C40 C41 C36 122.1(6) . . ?
O16 C42 O15 127.8(6) . . ?
O16 C42 C39 114.5(7) . . ?
O15 C42 C39 117.7(7) . . ?
O9 C43 O10 126.7(5) . . ?
O9 C43 C44 117.1(5) . . ?
O10 C43 C44 116.2(5) . . ?
C49 C44 C45 117.4(5) . . ?
C49 C44 C43 121.6(5) . . ?
C45 C44 C43 120.9(5) . . ?
C46 C45 C44 121.3(5) . . ?
C45 C46 C47 121.8(5) . . ?
C46 C47 C48 117.7(5) . . ?
C46 C47 C50 122.6(5) . . ?
C48 C47 C50 119.6(5) . . ?
C49 C48 C47 119.9(5) . . ?
C44 C49 C48 121.9(6) . . ?
C51 C50 C52 116.8(5) . . ?
C51 C50 C47 121.7(5) . . ?
C52 C50 C47 121.5(5) . . ?
N5 C51 C50 123.1(5) . . ?
C53 C52 C50 121.2(5) . . ?
C52 C53 C54 117.4(5) . . ?
C52 C53 C55 123.1(6) . . ?
C54 C53 C55 119.5(5) . . ?
N5 C54 C53 123.1(5) . . ?
C56 C55 C60 117.4(6) . . ?
C56 C55 C53 122.6(6) . . ?
C60 C55 C53 120.0(6) . . ?
C55 C56 C57 121.3(6) . . ?
C56 C57 C58 120.4(6) . . ?
C59 C58 C57 118.7(6) . . ?
C59 C58 C61 120.9(7) . . ?
C57 C58 C61 120.4(7) . . ?
C60 C59 C58 119.3(7) . . ?
C59 C60 C55 122.8(7) . . ?
O11 C61 O12 127.4(6) . . ?
O11 C61 C58 116.8(6) . . ?
O12 C61 C58 115.8(7) . . ?
N6 C62 C62 110.7(3) . 6 ?
N6 C63 C63 110.0(3) . 6 ?
N6 C64 C64 109.7(3) . 6 ?
O3 Cu1 O3 90.6(2) 5_657 2_655 ?
O3 Cu1 O2 89.12(17) 5_657 6_557 ?
O3 Cu1 O2 168.8(2) 2_655 6_557 ?
O3 Cu1 O2 168.8(2) 5_657 . ?
O3 Cu1 O2 89.12(17) 2_655 . ?
O2 Cu1 O2 89.0(3) 6_557 . ?
O3 Cu1 O1 96.3(2) 5_657 . ?
O3 Cu1 O1 96.3(2) 2_655 . ?
O2 Cu1 O1 94.8(2) 6_557 . ?
O2 Cu1 O1 94.8(2) . . ?
O3 Cu1 Cu1 84.65(15) 5_657 5_657 ?
O3 Cu1 Cu1 84.65(15) 2_655 5_657 ?
O2 Cu1 Cu1 84.20(15) 6_557 5_657 ?
O2 Cu1 Cu1 84.20(15) . 5_657 ?
O1 Cu1 Cu1 178.6(2) . 5_657 ?
O6 Cu2 O6 88.3(3) . 6_556 ?
O6 Cu2 O4 169.13(18) . . ?
O6 Cu2 O4 89.12(17) 6_556 . ?
O6 Cu2 O4 89.11(17) . 6_556 ?
O6 Cu2 O4 169.12(18) 6_556 6_556 ?
O4 Cu2 O4 91.4(2) . 6_556 ?
O6 Cu2 O8 95.88(18) . . ?
O6 Cu2 O8 95.88(18) 6_556 . ?
O4 Cu2 O8 94.89(17) . . ?
O4 Cu2 O8 94.89(17) 6_556 . ?
O6 Cu2 Cu3 83.92(13) . . ?
O6 Cu2 Cu3 83.92(13) 6_556 . ?
O4 Cu2 Cu3 85.30(12) . . ?
O4 Cu2 Cu3 85.30(12) 6_556 . ?
O8 Cu2 Cu3 179.73(18) . . ?
O7 Cu3 O7 87.2(2) 6_556 . ?
O7 Cu3 O5 165.22(17) 6_556 6_556 ?
O7 Cu3 O5 88.33(15) . 6_556 ?
O7 Cu3 O5 88.33(15) 6_556 . ?
O7 Cu3 O5 165.22(17) . . ?
O5 Cu3 O5 92.5(2) 6_556 . ?
O7 Cu3 N2 99.89(17) 6_556 . ?
O7 Cu3 N2 99.89(17) . . ?
O5 Cu3 N2 94.75(15) 6_556 . ?
O5 Cu3 N2 94.75(15) . . ?
O7 Cu3 Cu2 83.99(13) 6_556 . ?
O7 Cu3 Cu2 83.99(13) . . ?
O5 Cu3 Cu2 81.54(11) 6_556 . ?
O5 Cu3 Cu2 81.55(11) . . ?
N2 Cu3 Cu2 174.60(15) . . ?
O10 Cu4 O10 90.8(2) 2 5_556 ?
O10 Cu4 O9 87.95(14) 2 . ?
O10 Cu4 O9 166.55(15) 5_556 . ?
O10 Cu4 O9 166.55(15) 2 6_556 ?
O10 Cu4 O9 87.95(14) 5_556 6_556 ?
O9 Cu4 O9 90.1(2) . 6_556 ?
O10 Cu4 N3 93.38(15) 2 . ?
O10 Cu4 N3 93.38(15) 5_556 . ?
O9 Cu4 N3 100.07(15) . . ?
O9 Cu4 N3 100.07(15) 6_556 . ?
O10 Cu4 Cu4 81.49(11) 2 5_556 ?
O10 Cu4 Cu4 81.49(11) 5_556 5_556 ?
O9 Cu4 Cu4 85.08(11) . 5_556 ?
O9 Cu4 Cu4 85.08(11) 6_556 5_556 ?
N3 Cu4 Cu4 172.64(16) . 5_556 ?
O11 Cu5 O11 88.6(3) 6 . ?
O11 Cu5 O15 89.01(18) 6 6 ?
O11 Cu5 O15 169.2(2) . 6 ?
O11 Cu5 O15 169.2(2) 6 . ?
O11 Cu5 O15 89.00(18) . . ?
O15 Cu5 O15 91.4(2) 6 . ?
O11 Cu5 O13 96.5(2) 6 . ?
O11 Cu5 O13 96.5(2) . . ?
O15 Cu5 O13 94.2(2) 6 . ?
O15 Cu5 O13 94.2(2) . . ?
O11 Cu5 Cu6 85.71(15) 6 . ?
O11 Cu5 Cu6 85.71(15) . . ?
O15 Cu5 Cu6 83.63(14) 6 . ?
O15 Cu5 Cu6 83.63(14) . . ?
O13 Cu5 Cu6 176.8(2) . . ?
O12 Cu6 O12 88.5(2) 6 . ?
O12 Cu6 O16 167.6(2) 6 . ?
O12 Cu6 O16 88.80(16) . . ?
O12 Cu6 O16 88.79(16) 6 6 ?
O12 Cu6 O16 167.6(2) . 6 ?
O16 Cu6 O16 91.3(2) . 6 ?
O12 Cu6 O14 96.79(19) 6 . ?
O12 Cu6 O14 96.79(19) . . ?
O16 Cu6 O14 95.54(19) . . ?
O16 Cu6 O14 95.54(19) 6 . ?
O12 Cu6 Cu5 82.74(13) 6 . ?
O12 Cu6 Cu5 82.74(13) . . ?
O16 Cu6 Cu5 84.93(14) . . ?
O16 Cu6 Cu5 84.92(14) 6 . ?
O14 Cu6 Cu5 179.3(2) . . ?
N5 Cu7 I2 111.03(13) . . ?
N5 Cu7 Cu8 148.54(14) . . ?
I2 Cu7 Cu8 61.32(2) . . ?
N5 Cu7 Cu10 146.59(15) . . ?
I2 Cu7 Cu10 60.61(2) . . ?
Cu8 Cu7 Cu10 59.93(3) . . ?
N5 Cu7 I3 104.05(15) . . ?
I2 Cu7 I3 115.86(3) . . ?
Cu8 Cu7 I3 60.75(3) . . ?
Cu10 Cu7 I3 108.48(3) . . ?
N5 Cu7 Cu9 138.75(13) . . ?
I2 Cu7 Cu9 110.18(3) . . ?
Cu8 Cu7 Cu9 59.79(3) . . ?
Cu10 Cu7 Cu9 59.42(3) . . ?
I3 Cu7 Cu9 58.22(2) . . ?
N5 Cu7 I1 103.52(13) . . ?
I2 Cu7 I1 113.23(3) . . ?
Cu8 Cu7 I1 107.39(3) . . ?
Cu10 Cu7 I1 59.17(2) . . ?
I3 Cu7 I1 108.07(3) . . ?
Cu9 Cu7 I1 57.36(2) . . ?
N1 Cu8 Cu7 144.08(14) 5_556 . ?
N1 Cu8 Cu10 145.79(16) 5_556 . ?
Cu7 Cu8 Cu10 60.39(3) . . ?
N1 Cu8 I2 107.13(14) 5_556 . ?
Cu7 Cu8 I2 59.11(2) . . ?
Cu10 Cu8 I2 60.02(2) . . ?
N1 Cu8 I4 104.74(14) 5_556 . ?
Cu7 Cu8 I4 111.17(3) . . ?
Cu10 Cu8 I4 60.66(2) . . ?
I2 Cu8 I4 113.30(3) . . ?
N1 Cu8 I3 105.65(15) 5_556 . ?
Cu7 Cu8 I3 60.34(3) . . ?
Cu10 Cu8 I3 108.51(3) . . ?
I2 Cu8 I3 113.54(3) . . ?
I4 Cu8 I3 111.66(3) . . ?
N1 Cu8 Cu9 142.45(14) 5_556 . ?
Cu7 Cu8 Cu9 62.29(3) . . ?
Cu10 Cu8 Cu9 60.40(3) . . ?
I2 Cu8 Cu9 110.42(3) . . ?
I4 Cu8 Cu9 59.71(2) . . ?
I3 Cu8 Cu9 58.89(2) . . ?
N6 Cu9 I3 106.38(14) . . ?
N6 Cu9 I1 106.00(15) . . ?
I3 Cu9 I1 112.69(3) . . ?
N6 Cu9 I4 104.71(15) . . ?
I3 Cu9 I4 113.35(3) . . ?
I1 Cu9 I4 112.87(3) . . ?
N6 Cu9 Cu10 144.96(15) . . ?
I3 Cu9 Cu10 108.66(3) . . ?
I1 Cu9 Cu10 60.31(2) . . ?
I4 Cu9 Cu10 60.29(3) . . ?
N6 Cu9 Cu8 144.65(15) . . ?
I3 Cu9 Cu8 60.51(2) . . ?
I1 Cu9 Cu8 109.33(3) . . ?
I4 Cu9 Cu8 60.02(2) . . ?
Cu10 Cu9 Cu8 58.96(3) . . ?
N6 Cu9 Cu7 147.41(15) . . ?
I3 Cu9 Cu7 59.40(2) . . ?
I1 Cu9 Cu7 61.55(2) . . ?
I4 Cu9 Cu7 107.87(3) . . ?
Cu10 Cu9 Cu7 58.46(3) . . ?
Cu8 Cu9 Cu7 57.93(3) . . ?
N4 Cu10 Cu8 146.38(15) 3_455 . ?
N4 Cu10 Cu7 146.84(15) 3_455 . ?
Cu8 Cu10 Cu7 59.67(3) . . ?
N4 Cu10 I2 109.58(13) 3_455 . ?
Cu8 Cu10 I2 60.72(2) . . ?
Cu7 Cu10 I2 59.11(2) . . ?
N4 Cu10 I1 103.39(14) 3_455 . ?
Cu8 Cu10 I1 109.81(3) . . ?
Cu7 Cu10 I1 62.48(2) . . ?
I2 Cu10 I1 114.82(3) . . ?
N4 Cu10 Cu9 139.24(13) 3_455 . ?
Cu8 Cu10 Cu9 60.63(3) . . ?
Cu7 Cu10 Cu9 62.12(3) . . ?
I2 Cu10 Cu9 111.18(3) . . ?
I1 Cu10 Cu9 59.23(2) . . ?
N4 Cu10 I4 102.73(15) 3_455 . ?
Cu8 Cu10 I4 60.37(2) . . ?
Cu7 Cu10 I4 110.34(3) . . ?
I2 Cu10 I4 113.65(3) . . ?
I1 Cu10 I4 111.42(3) . . ?
Cu9 Cu10 I4 59.69(3) . . ?
Cu9 I1 Cu10 60.45(2) . . ?
Cu9 I1 Cu7 61.09(2) . . ?
Cu10 I1 Cu7 58.35(2) . . ?
Cu7 I2 Cu10 60.29(2) . . ?
Cu7 I2 Cu8 59.57(2) . . ?
Cu10 I2 Cu8 59.26(2) . . ?
Cu9 I3 Cu7 62.39(2) . . ?
Cu9 I3 Cu8 60.60(2) . . ?
Cu7 I3 Cu8 58.91(2) . . ?
Cu9 I4 Cu8 60.27(2) . . ?
Cu9 I4 Cu10 60.03(2) . . ?
Cu8 I4 Cu10 58.96(2) . . ?
C10 N1 C9 118.5(5) . . ?
C10 N1 Cu8 122.6(4) . 5_556 ?
C9 N1 Cu8 118.9(4) . 5_556 ?
C20 N2 C22A 98.6(6) . 6_556 ?
C20 N2 C22A 98.6(6) . . ?
C22A N2 C22A 126.5(11) 6_556 . ?
C20 N2 Cu3 108.4(4) . . ?
C22A N2 Cu3 110.8(4) 6_556 . ?
C22A N2 Cu3 110.8(4) . . ?
C21 N3 C23A 96.7(6) . . ?
C21 N3 C23A 96.7(6) . 6_556 ?
C23A N3 C23A 126.1(10) . 6_556 ?
C21 N3 Cu4 109.4(4) . . ?
C23A N3 Cu4 112.0(4) . . ?
C23A N3 Cu4 112.0(4) 6_556 . ?
C32 N4 C33 117.5(5) . . ?
C32 N4 Cu10 120.5(4) . 3 ?
C33 N4 Cu10 121.9(4) . 3 ?
C51 N5 C54 118.5(5) . . ?
C51 N5 Cu7 125.2(4) . . ?
C54 N5 Cu7 116.3(4) . . ?
C64 N6 C62 107.5(5) . . ?
C64 N6 C63 110.8(5) . . ?
C62 N6 C63 108.1(5) . . ?
C64 N6 Cu9 109.0(3) . . ?
C62 N6 Cu9 111.7(3) . . ?
C63 N6 Cu9 109.7(3) . . ?
C1 O2 Cu1 122.3(4) . . ?
C1 O3 Cu1 121.2(4) . 5_657 ?
C19 O4 Cu2 122.9(4) . . ?
C19 O5 Cu3 125.5(4) . . ?
C24 O6 Cu2 124.1(4) . . ?
C24 O7 Cu3 121.0(4) . . ?
C43 O9 Cu4 121.0(3) . . ?
C43 O10 Cu4 125.2(3) . 5_556 ?
C61 O11 Cu5 120.4(4) . . ?
C61 O12 Cu6 123.7(4) . . ?
C42 O15 Cu5 123.1(4) . . ?
C42 O16 Cu6 120.0(4) . . ?

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
N2 C22A C23A N3 2.5(12) . . . . ?
C22B C22B C23B C23B -0.010(2) 6_556 . . 6_556 ?
N3 C21 C20 N2 0.0 . . . . ?
O2 C1 C2 C7 7.8(10) . . . . ?
O3 C1 C2 C7 -170.0(6) . . . . ?
O2 C1 C2 C3 -173.2(6) . . . . ?
O3 C1 C2 C3 8.9(10) . . . . ?
C7 C2 C3 C4 0.2(12) . . . . ?
C1 C2 C3 C4 -178.8(7) . . . . ?
C2 C3 C4 C5 1.5(12) . . . . ?
C3 C4 C5 C6 -1.8(11) . . . . ?
C3 C4 C5 C8 178.0(7) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C8 C5 C6 C7 -179.4(6) . . . . ?
C3 C2 C7 C6 -1.6(11) . . . . ?
C1 C2 C7 C6 177.4(7) . . . . ?
C5 C6 C7 C2 1.3(12) . . . . ?
C6 C5 C8 C9 41.4(10) . . . . ?
C4 C5 C8 C9 -138.5(7) . . . . ?
C6 C5 C8 C12 -139.5(7) . . . . ?
C4 C5 C8 C12 40.7(11) . . . . ?
C12 C8 C9 N1 0.6(11) . . . . ?
C5 C8 C9 N1 179.8(7) . . . . ?
N1 C10 C11 C12 1.8(10) . . . . ?
N1 C10 C11 C13 178.2(6) . . . . ?
C9 C8 C12 C11 0.0(10) . . . . ?
C5 C8 C12 C11 -179.2(7) . . . . ?
C10 C11 C12 C8 -1.1(10) . . . . ?
C13 C11 C12 C8 -177.5(6) . . . . ?
C10 C11 C13 C14 34.9(9) . . . . ?
C12 C11 C13 C14 -148.9(7) . . . . ?
C10 C11 C13 C18 -145.1(7) . . . . ?
C12 C11 C13 C18 31.1(10) . . . . ?
C18 C13 C14 C15 -1.3(10) . . . . ?
C11 C13 C14 C15 178.7(6) . . . . ?
C13 C14 C15 C16 -0.8(10) . . . . ?
C14 C15 C16 C17 3.6(10) . . . . ?
C14 C15 C16 C19 -174.7(6) . . . . ?
C15 C16 C17 C18 -4.1(10) . . . . ?
C19 C16 C17 C18 174.2(6) . . . . ?
C16 C17 C18 C13 1.9(11) . . . . ?
C14 C13 C18 C17 0.8(10) . . . . ?
C11 C13 C18 C17 -179.2(6) . . . . ?
C17 C16 C19 O4 -2.2(8) . . . . ?
C15 C16 C19 O4 176.1(6) . . . . ?
C17 C16 C19 O5 175.8(6) . . . . ?
C15 C16 C19 O5 -5.9(8) . . . . ?
O6 C24 C25 C30 -11.6(9) . . . . ?
O7 C24 C25 C30 168.5(6) . . . . ?
O6 C24 C25 C26 168.7(6) . . . . ?
O7 C24 C25 C26 -11.2(9) . . . . ?
C30 C25 C26 C27 2.4(11) . . . . ?
C24 C25 C26 C27 -177.9(6) . . . . ?
C25 C26 C27 C28 0.2(12) . . . . ?
C26 C27 C28 C29 -2.3(11) . . . . ?
C26 C27 C28 C31 175.9(7) . . . . ?
C27 C28 C29 C30 1.9(11) . . . . ?
C31 C28 C29 C30 -176.4(6) . . . . ?
C28 C29 C30 C25 0.7(12) . . . . ?
C26 C25 C30 C29 -2.8(11) . . . . ?
C24 C25 C30 C29 177.5(6) . . . . ?
C27 C28 C31 C32 135.2(7) . . . . ?
C29 C28 C31 C32 -46.6(10) . . . . ?
C27 C28 C31 C35 -42.3(10) . . . . ?
C29 C28 C31 C35 136.0(7) . . . . ?
C35 C31 C32 N4 -2.5(11) . . . . ?
C28 C31 C32 N4 -180.0(6) . . . . ?
N4 C33 C34 C35 0.0(10) . . . . ?
N4 C33 C34 C36 -179.3(6) . . . . ?
C32 C31 C35 C34 2.7(11) . . . . ?
C28 C31 C35 C34 -179.8(6) . . . . ?
C33 C34 C35 C31 -1.5(11) . . . . ?
C36 C34 C35 C31 177.8(7) . . . . ?
C33 C34 C36 C37 -42.4(10) . . . . ?
C35 C34 C36 C37 138.4(7) . . . . ?
C33 C34 C36 C41 141.7(7) . . . . ?
C35 C34 C36 C41 -37.5(11) . . . . ?
C41 C36 C37 C38 0.2(11) . . . . ?
C34 C36 C37 C38 -175.7(6) . . . . ?
C36 C37 C38 C39 0.4(11) . . . . ?
C37 C38 C39 C40 -0.9(11) . . . . ?
C37 C38 C39 C42 173.3(6) . . . . ?
C38 C39 C40 C41 0.8(12) . . . . ?
C42 C39 C40 C41 -173.7(6) . . . . ?
C39 C40 C41 C36 -0.2(12) . . . . ?
C37 C36 C41 C40 -0.3(12) . . . . ?
C34 C36 C41 C40 175.8(7) . . . . ?
C38 C39 C42 O16 1.0(9) . . . . ?
C40 C39 C42 O16 175.5(6) . . . . ?
C38 C39 C42 O15 -177.9(6) . . . . ?
C40 C39 C42 O15 -3.5(9) . . . . ?
O9 C43 C44 C49 -1.4(8) . . . . ?
O10 C43 C44 C49 179.3(5) . . . . ?
O9 C43 C44 C45 177.7(5) . . . . ?
O10 C43 C44 C45 -1.6(8) . . . . ?
C49 C44 C45 C46 2.3(10) . . . . ?
C43 C44 C45 C46 -176.9(6) . . . . ?
C44 C45 C46 C47 -1.8(11) . . . . ?
C45 C46 C47 C48 0.1(10) . . . . ?
C45 C46 C47 C50 177.5(6) . . . . ?
C46 C47 C48 C49 1.1(10) . . . . ?
C50 C47 C48 C49 -176.4(6) . . . . ?
C45 C44 C49 C48 -1.1(10) . . . . ?
C43 C44 C49 C48 178.1(6) . . . . ?
C47 C48 C49 C44 -0.6(11) . . . . ?
C46 C47 C50 C51 30.6(10) . . . . ?
C48 C47 C50 C51 -151.9(7) . . . . ?
C46 C47 C50 C52 -146.4(7) . . . . ?
C48 C47 C50 C52 31.0(10) . . . . ?
C52 C50 C51 N5 -1.2(10) . . . . ?
C47 C50 C51 N5 -178.3(6) . . . . ?
C51 C50 C52 C53 1.4(10) . . . . ?
C47 C50 C52 C53 178.6(6) . . . . ?
C50 C52 C53 C54 -1.7(10) . . . . ?
C50 C52 C53 C55 177.7(6) . . . . ?
C52 C53 C54 N5 1.8(11) . . . . ?
C55 C53 C54 N5 -177.6(6) . . . . ?
C52 C53 C55 C56 45.3(11) . . . . ?
C54 C53 C55 C56 -135.4(7) . . . . ?
C52 C53 C55 C60 -136.7(7) . . . . ?
C54 C53 C55 C60 42.6(10) . . . . ?
C60 C55 C56 C57 -0.6(11) . . . . ?
C53 C55 C56 C57 177.5(7) . . . . ?
C55 C56 C57 C58 1.0(12) . . . . ?
C56 C57 C58 C59 -0.3(11) . . . . ?
C56 C57 C58 C61 -178.9(6) . . . . ?
C57 C58 C59 C60 -0.7(11) . . . . ?
C61 C58 C59 C60 177.8(6) . . . . ?
C58 C59 C60 C55 1.1(12) . . . . ?
C56 C55 C60 C59 -0.5(12) . . . . ?
C53 C55 C60 C59 -178.6(7) . . . . ?
C59 C58 C61 O11 -173.3(6) . . . . ?
C57 C58 C61 O11 5.2(9) . . . . ?
C59 C58 C61 O12 7.8(9) . . . . ?
C57 C58 C61 O12 -173.7(6) . . . . ?
O6 Cu2 Cu3 O7 -88.35(17) . . . 6_556 ?
O6 Cu2 Cu3 O7 0.59(17) 6_556 . . 6_556 ?
O4 Cu2 Cu3 O7 90.20(15) . . . 6_556 ?
O4 Cu2 Cu3 O7 -177.96(15) 6_556 . . 6_556 ?
O8 Cu2 Cu3 O7 -44(15) . . . 6_556 ?
O6 Cu2 Cu3 O7 -0.59(17) . . . . ?
O6 Cu2 Cu3 O7 88.35(17) 6_556 . . . ?
O4 Cu2 Cu3 O7 177.96(15) . . . . ?
O4 Cu2 Cu3 O7 -90.20(15) 6_556 . . . ?
O8 Cu2 Cu3 O7 44(15) . . . . ?
O6 Cu2 Cu3 O5 88.61(17) . . . 6_556 ?
O6 Cu2 Cu3 O5 177.55(17) 6_556 . . 6_556 ?
O4 Cu2 Cu3 O5 -92.83(15) . . . 6_556 ?
O4 Cu2 Cu3 O5 -1.00(15) 6_556 . . 6_556 ?
O8 Cu2 Cu3 O5 133(15) . . . 6_556 ?
O6 Cu2 Cu3 O5 -177.55(17) . . . . ?
O6 Cu2 Cu3 O5 -88.61(17) 6_556 . . . ?
O4 Cu2 Cu3 O5 1.00(15) . . . . ?
O4 Cu2 Cu3 O5 92.84(15) 6_556 . . . ?
O8 Cu2 Cu3 O5 -133(15) . . . . ?
O6 Cu2 Cu3 N2 135.53(13) . . . . ?
O6 Cu2 Cu3 N2 -135.53(13) 6_556 . . . ?
O4 Cu2 Cu3 N2 -45.92(11) . . . . ?
O4 Cu2 Cu3 N2 45.92(11) 6_556 . . . ?
O8 Cu2 Cu3 N2 180(15) . . . . ?
O11 Cu5 Cu6 O12 -0.25(18) 6 . . 6 ?
O11 Cu5 Cu6 O12 -89.17(18) . . . 6 ?
O15 Cu5 Cu6 O12 89.23(17) 6 . . 6 ?
O15 Cu5 Cu6 O12 -178.65(17) . . . 6 ?
O13 Cu5 Cu6 O12 135.29(12) . . . 6 ?
O11 Cu5 Cu6 O12 89.17(18) 6 . . . ?
O11 Cu5 Cu6 O12 0.25(18) . . . . ?
O15 Cu5 Cu6 O12 178.65(17) 6 . . . ?
O15 Cu5 Cu6 O12 -89.23(17) . . . . ?
O13 Cu5 Cu6 O12 -135.29(12) . . . . ?
O11 Cu5 Cu6 O16 178.60(17) 6 . . . ?
O11 Cu5 Cu6 O16 89.68(17) . . . . ?
O15 Cu5 Cu6 O16 -91.92(17) 6 . . . ?
O15 Cu5 Cu6 O16 0.20(17) . . . . ?
O13 Cu5 Cu6 O16 -45.86(11) . . . . ?
O11 Cu5 Cu6 O16 -89.67(17) 6 . . 6 ?
O11 Cu5 Cu6 O16 -178.60(17) . . . 6 ?
O15 Cu5 Cu6 O16 -0.20(17) 6 . . 6 ?
O15 Cu5 Cu6 O16 91.93(17) . . . 6 ?
O13 Cu5 Cu6 O16 45.86(11) . . . 6 ?
O11 Cu5 Cu6 O14 44.46(13) 6 . . . ?
O11 Cu5 Cu6 O14 -44.46(13) . . . . ?
O15 Cu5 Cu6 O14 133.94(12) 6 . . . ?
O15 Cu5 Cu6 O14 -133.94(12) . . . . ?
O13 Cu5 Cu6 O14 180.0 . . . . ?
N5 Cu7 Cu8 N1 7.6(4) . . . 5_556 ?
I2 Cu7 Cu8 N1 -76.1(3) . . . 5_556 ?
Cu10 Cu7 Cu8 N1 -146.8(3) . . . 5_556 ?
I3 Cu7 Cu8 N1 75.1(3) . . . 5_556 ?
Cu9 Cu7 Cu8 N1 143.2(3) . . . 5_556 ?
I1 Cu7 Cu8 N1 176.5(3) . . . 5_556 ?
N5 Cu7 Cu8 Cu10 154.4(3) . . . . ?
I2 Cu7 Cu8 Cu10 70.75(2) . . . . ?
I3 Cu7 Cu8 Cu10 -138.06(3) . . . . ?
Cu9 Cu7 Cu8 Cu10 -69.93(3) . . . . ?
I1 Cu7 Cu8 Cu10 -36.69(3) . . . . ?
N5 Cu7 Cu8 I2 83.7(3) . . . . ?
Cu10 Cu7 Cu8 I2 -70.75(2) . . . . ?
I3 Cu7 Cu8 I2 151.19(3) . . . . ?
Cu9 Cu7 Cu8 I2 -140.68(3) . . . . ?
I1 Cu7 Cu8 I2 -107.44(3) . . . . ?
N5 Cu7 Cu8 I4 -171.1(3) . . . . ?
I2 Cu7 Cu8 I4 105.22(3) . . . . ?
Cu10 Cu7 Cu8 I4 34.47(3) . . . . ?
I3 Cu7 Cu8 I4 -103.59(3) . . . . ?
Cu9 Cu7 Cu8 I4 -35.46(3) . . . . ?
I1 Cu7 Cu8 I4 -2.22(4) . . . . ?
N5 Cu7 Cu8 I3 -67.5(3) . . . . ?
I2 Cu7 Cu8 I3 -151.19(3) . . . . ?
Cu10 Cu7 Cu8 I3 138.06(3) . . . . ?
Cu9 Cu7 Cu8 I3 68.13(3) . . . . ?
I1 Cu7 Cu8 I3 101.37(3) . . . . ?
N5 Cu7 Cu8 Cu9 -135.7(3) . . . . ?
I2 Cu7 Cu8 Cu9 140.68(3) . . . . ?
Cu10 Cu7 Cu8 Cu9 69.93(3) . . . . ?
I3 Cu7 Cu8 Cu9 -68.13(3) . . . . ?
I1 Cu7 Cu8 Cu9 33.24(3) . . . . ?
N1 Cu8 Cu9 N6 1.8(4) 5_556 . . . ?
Cu7 Cu8 Cu9 N6 146.6(3) . . . . ?
Cu10 Cu8 Cu9 N6 -143.4(3) . . . . ?
I2 Cu8 Cu9 N6 -177.9(3) . . . . ?
I4 Cu8 Cu9 N6 -72.1(3) . . . . ?
I3 Cu8 Cu9 N6 76.3(3) . . . . ?
N1 Cu8 Cu9 I3 -74.5(3) 5_556 . . . ?
Cu7 Cu8 Cu9 I3 70.37(3) . . . . ?
Cu10 Cu8 Cu9 I3 140.29(3) . . . . ?
I2 Cu8 Cu9 I3 105.84(3) . . . . ?
I4 Cu8 Cu9 I3 -148.42(3) . . . . ?
N1 Cu8 Cu9 I1 179.8(2) 5_556 . . . ?
Cu7 Cu8 Cu9 I1 -35.36(3) . . . . ?
Cu10 Cu8 Cu9 I1 34.55(3) . . . . ?
I2 Cu8 Cu9 I1 0.11(5) . . . . ?
I4 Cu8 Cu9 I1 105.85(3) . . . . ?
I3 Cu8 Cu9 I1 -105.74(3) . . . . ?
N1 Cu8 Cu9 I4 74.0(3) 5_556 . . . ?
Cu7 Cu8 Cu9 I4 -141.21(3) . . . . ?
Cu10 Cu8 Cu9 I4 -71.29(3) . . . . ?
I2 Cu8 Cu9 I4 -105.74(3) . . . . ?
I3 Cu8 Cu9 I4 148.42(3) . . . . ?
N1 Cu8 Cu9 Cu10 145.3(3) 5_556 . . . ?
Cu7 Cu8 Cu9 Cu10 -69.92(3) . . . . ?
I2 Cu8 Cu9 Cu10 -34.45(3) . . . . ?
I4 Cu8 Cu9 Cu10 71.29(3) . . . . ?
I3 Cu8 Cu9 Cu10 -140.29(3) . . . . ?
N1 Cu8 Cu9 Cu7 -144.8(3) 5_556 . . . ?
Cu10 Cu8 Cu9 Cu7 69.92(3) . . . . ?
I2 Cu8 Cu9 Cu7 35.47(3) . . . . ?
I4 Cu8 Cu9 Cu7 141.21(3) . . . . ?
I3 Cu8 Cu9 Cu7 -70.37(3) . . . . ?
N5 Cu7 Cu9 N6 2.6(4) . . . . ?
I2 Cu7 Cu9 N6 179.9(3) . . . . ?
Cu8 Cu7 Cu9 N6 -143.8(3) . . . . ?
Cu10 Cu7 Cu9 N6 145.4(3) . . . . ?
I3 Cu7 Cu9 N6 -71.5(3) . . . . ?
I1 Cu7 Cu9 N6 74.6(3) . . . . ?
N5 Cu7 Cu9 I3 74.1(2) . . . . ?
I2 Cu7 Cu9 I3 -108.60(3) . . . . ?
Cu8 Cu7 Cu9 I3 -72.28(3) . . . . ?
Cu10 Cu7 Cu9 I3 -143.06(3) . . . . ?
I1 Cu7 Cu9 I3 146.12(3) . . . . ?
N5 Cu7 Cu9 I1 -72.0(2) . . . . ?
I2 Cu7 Cu9 I1 105.28(3) . . . . ?
Cu8 Cu7 Cu9 I1 141.60(3) . . . . ?
Cu10 Cu7 Cu9 I1 70.83(3) . . . . ?
I3 Cu7 Cu9 I1 -146.12(3) . . . . ?
N5 Cu7 Cu9 I4 -178.8(2) . . . . ?
I2 Cu7 Cu9 I4 -1.56(4) . . . . ?
Cu8 Cu7 Cu9 I4 34.76(3) . . . . ?
Cu10 Cu7 Cu9 I4 -36.01(3) . . . . ?
I3 Cu7 Cu9 I4 107.04(3) . . . . ?
I1 Cu7 Cu9 I4 -106.84(3) . . . . ?
N5 Cu7 Cu9 Cu10 -142.8(2) . . . . ?
I2 Cu7 Cu9 Cu10 34.45(3) . . . . ?
Cu8 Cu7 Cu9 Cu10 70.77(3) . . . . ?
I3 Cu7 Cu9 Cu10 143.06(3) . . . . ?
I1 Cu7 Cu9 Cu10 -70.83(3) . . . . ?
N5 Cu7 Cu9 Cu8 146.4(2) . . . . ?
I2 Cu7 Cu9 Cu8 -36.32(3) . . . . ?
Cu10 Cu7 Cu9 Cu8 -70.77(3) . . . . ?
I3 Cu7 Cu9 Cu8 72.28(3) . . . . ?
I1 Cu7 Cu9 Cu8 -141.60(3) . . . . ?
N1 Cu8 Cu10 N4 -5.5(4) 5_556 . . 3_455 ?
Cu7 Cu8 Cu10 N4 -150.7(3) . . . 3_455 ?
I2 Cu8 Cu10 N4 -81.4(3) . . . 3_455 ?
I4 Cu8 Cu10 N4 66.6(3) . . . 3_455 ?
I3 Cu8 Cu10 N4 171.6(2) . . . 3_455 ?
Cu9 Cu8 Cu10 N4 136.3(3) . . . 3_455 ?
N1 Cu8 Cu10 Cu7 145.2(2) 5_556 . . . ?
I2 Cu8 Cu10 Cu7 69.27(3) . . . . ?
I4 Cu8 Cu10 Cu7 -142.74(3) . . . . ?
I3 Cu8 Cu10 Cu7 -37.77(3) . . . . ?
Cu9 Cu8 Cu10 Cu7 -73.00(3) . . . . ?
N1 Cu8 Cu10 I2 75.9(2) 5_556 . . . ?
Cu7 Cu8 Cu10 I2 -69.27(3) . . . . ?
I4 Cu8 Cu10 I2 147.99(3) . . . . ?
I3 Cu8 Cu10 I2 -107.04(3) . . . . ?
Cu9 Cu8 Cu10 I2 -142.27(3) . . . . ?
N1 Cu8 Cu10 I1 -176.1(2) 5_556 . . . ?
Cu7 Cu8 Cu10 I1 38.75(3) . . . . ?
I2 Cu8 Cu10 I1 108.02(3) . . . . ?
I4 Cu8 Cu10 I1 -103.99(3) . . . . ?
I3 Cu8 Cu10 I1 0.99(4) . . . . ?
Cu9 Cu8 Cu10 I1 -34.24(3) . . . . ?
N1 Cu8 Cu10 Cu9 -141.8(2) 5_556 . . . ?
Cu7 Cu8 Cu10 Cu9 73.00(3) . . . . ?
I2 Cu8 Cu10 Cu9 142.27(4) . . . . ?
I4 Cu8 Cu10 Cu9 -69.74(3) . . . . ?
I3 Cu8 Cu10 Cu9 35.23(3) . . . . ?
N1 Cu8 Cu10 I4 -72.1(2) 5_556 . . . ?
Cu7 Cu8 Cu10 I4 142.74(3) . . . . ?
I2 Cu8 Cu10 I4 -147.99(3) . . . . ?
I3 Cu8 Cu10 I4 104.97(3) . . . . ?
Cu9 Cu8 Cu10 I4 69.74(3) . . . . ?
N5 Cu7 Cu10 N4 -5.5(3) . . . 3_455 ?
I2 Cu7 Cu10 N4 78.4(2) . . . 3_455 ?
Cu8 Cu7 Cu10 N4 150.3(2) . . . 3_455 ?
I3 Cu7 Cu10 N4 -171.8(2) . . . 3_455 ?
Cu9 Cu7 Cu10 N4 -139.2(2) . . . 3_455 ?
I1 Cu7 Cu10 N4 -71.3(2) . . . 3_455 ?
N5 Cu7 Cu10 Cu8 -155.8(2) . . . . ?
I2 Cu7 Cu10 Cu8 -71.92(2) . . . . ?
I3 Cu7 Cu10 Cu8 37.94(3) . . . . ?
Cu9 Cu7 Cu10 Cu8 70.53(3) . . . . ?
I1 Cu7 Cu10 Cu8 138.39(3) . . . . ?
N5 Cu7 Cu10 I2 -83.9(2) . . . . ?
Cu8 Cu7 Cu10 I2 71.92(2) . . . . ?
I3 Cu7 Cu10 I2 109.86(3) . . . . ?
Cu9 Cu7 Cu10 I2 142.45(3) . . . . ?
I1 Cu7 Cu10 I2 -149.69(3) . . . . ?
N5 Cu7 Cu10 I1 65.8(2) . . . . ?
I2 Cu7 Cu10 I1 149.69(3) . . . . ?
Cu8 Cu7 Cu10 I1 -138.39(3) . . . . ?
I3 Cu7 Cu10 I1 -100.45(3) . . . . ?
Cu9 Cu7 Cu10 I1 -67.86(2) . . . . ?
N5 Cu7 Cu10 Cu9 133.6(2) . . . . ?
I2 Cu7 Cu10 Cu9 -142.45(3) . . . . ?
Cu8 Cu7 Cu10 Cu9 -70.53(3) . . . . ?
I3 Cu7 Cu10 Cu9 -32.59(3) . . . . ?
I1 Cu7 Cu10 Cu9 67.86(2) . . . . ?
N5 Cu7 Cu10 I4 170.0(2) . . . . ?
I2 Cu7 Cu10 I4 -106.06(3) . . . . ?
Cu8 Cu7 Cu10 I4 -34.15(3) . . . . ?
I3 Cu7 Cu10 I4 3.79(4) . . . . ?
Cu9 Cu7 Cu10 I4 36.39(3) . . . . ?
I1 Cu7 Cu10 I4 104.24(3) . . . . ?
N6 Cu9 Cu10 N4 -1.0(4) . . . 3_455 ?
I3 Cu9 Cu10 N4 179.9(2) . . . 3_455 ?
I1 Cu9 Cu10 N4 73.9(2) . . . 3_455 ?
I4 Cu9 Cu10 N4 -73.3(2) . . . 3_455 ?
Cu8 Cu9 Cu10 N4 -144.2(2) . . . 3_455 ?
Cu7 Cu9 Cu10 N4 146.8(2) . . . 3_455 ?
N6 Cu9 Cu10 Cu8 143.1(3) . . . . ?
I3 Cu9 Cu10 Cu8 -35.94(3) . . . . ?
I1 Cu9 Cu10 Cu8 -141.97(3) . . . . ?
I4 Cu9 Cu10 Cu8 70.85(3) . . . . ?
Cu7 Cu9 Cu10 Cu8 -69.04(3) . . . . ?
N6 Cu9 Cu10 Cu7 -147.8(3) . . . . ?
I3 Cu9 Cu10 Cu7 33.09(3) . . . . ?
I1 Cu9 Cu10 Cu7 -72.93(3) . . . . ?
I4 Cu9 Cu10 Cu7 139.88(3) . . . . ?
Cu8 Cu9 Cu10 Cu7 69.04(3) . . . . ?
N6 Cu9 Cu10 I2 178.0(3) . . . . ?
I3 Cu9 Cu10 I2 -1.02(5) . . . . ?
I1 Cu9 Cu10 I2 -107.05(3) . . . . ?
I4 Cu9 Cu10 I2 105.77(3) . . . . ?
Cu8 Cu9 Cu10 I2 34.92(3) . . . . ?
Cu7 Cu9 Cu10 I2 -34.12(3) . . . . ?
N6 Cu9 Cu10 I1 -74.9(3) . . . . ?
I3 Cu9 Cu10 I1 106.02(3) . . . . ?
I4 Cu9 Cu10 I1 -147.18(3) . . . . ?
Cu8 Cu9 Cu10 I1 141.97(3) . . . . ?
Cu7 Cu9 Cu10 I1 72.93(3) . . . . ?
N6 Cu9 Cu10 I4 72.3(3) . . . . ?
I3 Cu9 Cu10 I4 -106.79(3) . . . . ?
I1 Cu9 Cu10 I4 147.18(3) . . . . ?
Cu8 Cu9 Cu10 I4 -70.85(3) . . . . ?
Cu7 Cu9 Cu10 I4 -139.88(3) . . . . ?
N6 Cu9 I1 Cu10 144.78(16) . . . . ?
I3 Cu9 I1 Cu10 -99.26(3) . . . . ?
I4 Cu9 I1 Cu10 30.72(3) . . . . ?
Cu8 Cu9 I1 Cu10 -34.02(3) . . . . ?
Cu7 Cu9 I1 Cu10 -67.92(3) . . . . ?
N6 Cu9 I1 Cu7 -147.30(16) . . . . ?
I3 Cu9 I1 Cu7 -31.34(3) . . . . ?
I4 Cu9 I1 Cu7 98.64(3) . . . . ?
Cu10 Cu9 I1 Cu7 67.92(3) . . . . ?
Cu8 Cu9 I1 Cu7 33.90(3) . . . . ?
N4 Cu10 I1 Cu9 -139.85(14) 3_455 . . . ?
Cu8 Cu10 I1 Cu9 34.80(3) . . . . ?
Cu7 Cu10 I1 Cu9 72.34(3) . . . . ?
I2 Cu10 I1 Cu9 100.83(3) . . . . ?
I4 Cu10 I1 Cu9 -30.17(3) . . . . ?
N4 Cu10 I1 Cu7 147.81(15) 3_455 . . . ?
Cu8 Cu10 I1 Cu7 -37.54(3) . . . . ?
I2 Cu10 I1 Cu7 28.50(3) . . . . ?
Cu9 Cu10 I1 Cu7 -72.34(3) . . . . ?
I4 Cu10 I1 Cu7 -102.51(3) . . . . ?
N5 Cu7 I1 Cu9 139.84(15) . . . . ?
I2 Cu7 I1 Cu9 -99.84(4) . . . . ?
Cu8 Cu7 I1 Cu9 -34.23(3) . . . . ?
Cu10 Cu7 I1 Cu9 -71.26(3) . . . . ?
I3 Cu7 I1 Cu9 29.90(3) . . . . ?
N5 Cu7 I1 Cu10 -148.90(15) . . . . ?
I2 Cu7 I1 Cu10 -28.58(3) . . . . ?
Cu8 Cu7 I1 Cu10 37.03(3) . . . . ?
I3 Cu7 I1 Cu10 101.16(3) . . . . ?
Cu9 Cu7 I1 Cu10 71.26(3) . . . . ?
N5 Cu7 I2 Cu10 144.09(15) . . . . ?
Cu8 Cu7 I2 Cu10 -69.68(3) . . . . ?
I3 Cu7 I2 Cu10 -97.54(4) . . . . ?
Cu9 Cu7 I2 Cu10 -33.99(3) . . . . ?
I1 Cu7 I2 Cu10 28.14(3) . . . . ?
N5 Cu7 I2 Cu8 -146.24(15) . . . . ?
Cu10 Cu7 I2 Cu8 69.68(3) . . . . ?
I3 Cu7 I2 Cu8 -27.86(3) . . . . ?
Cu9 Cu7 I2 Cu8 35.69(3) . . . . ?
I1 Cu7 I2 Cu8 97.81(3) . . . . ?
N4 Cu10 I2 Cu7 -145.35(16) 3_455 . . . ?
Cu8 Cu10 I2 Cu7 70.18(3) . . . . ?
I1 Cu10 I2 Cu7 -29.54(3) . . . . ?
Cu9 Cu10 I2 Cu7 35.29(3) . . . . ?
I4 Cu10 I2 Cu7 100.38(3) . . . . ?
N4 Cu10 I2 Cu8 144.47(16) 3_455 . . . ?
Cu7 Cu10 I2 Cu8 -70.18(3) . . . . ?
I1 Cu10 I2 Cu8 -99.72(3) . . . . ?
Cu9 Cu10 I2 Cu8 -34.89(3) . . . . ?
I4 Cu10 I2 Cu8 30.20(3) . . . . ?
N1 Cu8 I2 Cu7 143.42(16) 5_556 . . . ?
Cu10 Cu8 I2 Cu7 -71.37(3) . . . . ?
I4 Cu8 I2 Cu7 -101.57(3) . . . . ?
I3 Cu8 I2 Cu7 27.18(3) . . . . ?
Cu9 Cu8 I2 Cu7 -36.77(3) . . . . ?
N1 Cu8 I2 Cu10 -145.21(16) 5_556 . . . ?
Cu7 Cu8 I2 Cu10 71.37(3) . . . . ?
I4 Cu8 I2 Cu10 -30.21(3) . . . . ?
I3 Cu8 I2 Cu10 98.55(3) . . . . ?
Cu9 Cu8 I2 Cu10 34.60(3) . . . . ?
N6 Cu9 I3 Cu7 147.83(16) . . . . ?
I1 Cu9 I3 Cu7 32.09(3) . . . . ?
I4 Cu9 I3 Cu7 -97.64(3) . . . . ?
Cu10 Cu9 I3 Cu7 -32.73(3) . . . . ?
Cu8 Cu9 I3 Cu7 -68.02(3) . . . . ?
N6 Cu9 I3 Cu8 -144.14(16) . . . . ?
I1 Cu9 I3 Cu8 100.12(3) . . . . ?
I4 Cu9 I3 Cu8 -29.61(3) . . . . ?
Cu10 Cu9 I3 Cu8 35.30(3) . . . . ?
Cu7 Cu9 I3 Cu8 68.02(3) . . . . ?
N5 Cu7 I3 Cu9 -139.18(13) . . . . ?
I2 Cu7 I3 Cu9 98.66(4) . . . . ?
Cu8 Cu7 I3 Cu9 70.64(3) . . . . ?
Cu10 Cu7 I3 Cu9 33.06(3) . . . . ?
I1 Cu7 I3 Cu9 -29.59(3) . . . . ?
N5 Cu7 I3 Cu8 150.19(13) . . . . ?
I2 Cu7 I3 Cu8 28.02(3) . . . . ?
Cu10 Cu7 I3 Cu8 -37.58(3) . . . . ?
Cu9 Cu7 I3 Cu8 -70.64(3) . . . . ?
I1 Cu7 I3 Cu8 -100.23(3) . . . . ?
N1 Cu8 I3 Cu9 142.42(14) 5_556 . . . ?
Cu7 Cu8 I3 Cu9 -73.65(3) . . . . ?
Cu10 Cu8 I3 Cu9 -35.86(3) . . . . ?
I2 Cu8 I3 Cu9 -100.47(3) . . . . ?
I4 Cu8 I3 Cu9 29.12(3) . . . . ?
N1 Cu8 I3 Cu7 -143.92(14) 5_556 . . . ?
Cu10 Cu8 I3 Cu7 37.79(3) . . . . ?
I2 Cu8 I3 Cu7 -26.81(3) . . . . ?
I4 Cu8 I3 Cu7 102.77(3) . . . . ?
Cu9 Cu8 I3 Cu7 73.65(3) . . . . ?
N6 Cu9 I4 Cu8 145.29(15) . . . . ?
I3 Cu9 I4 Cu8 29.77(3) . . . . ?
I1 Cu9 I4 Cu8 -99.87(3) . . . . ?
Cu10 Cu9 I4 Cu8 -69.14(3) . . . . ?
Cu7 Cu9 I4 Cu8 -33.90(3) . . . . ?
N6 Cu9 I4 Cu10 -145.57(15) . . . . ?
I3 Cu9 I4 Cu10 98.91(3) . . . . ?
I1 Cu9 I4 Cu10 -30.73(2) . . . . ?
Cu8 Cu9 I4 Cu10 69.14(3) . . . . ?
Cu7 Cu9 I4 Cu10 35.24(3) . . . . ?
N1 Cu8 I4 Cu9 -142.72(15) 5_556 . . . ?
Cu7 Cu8 I4 Cu9 36.49(3) . . . . ?
Cu10 Cu8 I4 Cu9 70.86(3) . . . . ?
I2 Cu8 I4 Cu9 100.86(3) . . . . ?
I3 Cu8 I4 Cu9 -28.85(3) . . . . ?
N1 Cu8 I4 Cu10 146.42(16) 5_556 . . . ?
Cu7 Cu8 I4 Cu10 -34.37(3) . . . . ?
I2 Cu8 I4 Cu10 29.99(3) . . . . ?
I3 Cu8 I4 Cu10 -99.71(3) . . . . ?
Cu9 Cu8 I4 Cu10 -70.86(3) . . . . ?
N4 Cu10 I4 Cu9 140.12(14) 3_455 . . . ?
Cu8 Cu10 I4 Cu9 -71.28(3) . . . . ?
Cu7 Cu10 I4 Cu9 -37.40(3) . . . . ?
I2 Cu10 I4 Cu9 -101.59(3) . . . . ?
I1 Cu10 I4 Cu9 30.01(3) . . . . ?
N4 Cu10 I4 Cu8 -148.61(14) 3_455 . . . ?
Cu7 Cu10 I4 Cu8 33.87(3) . . . . ?
I2 Cu10 I4 Cu8 -30.31(3) . . . . ?
I1 Cu10 I4 Cu8 101.29(3) . . . . ?
Cu9 Cu10 I4 Cu8 71.28(3) . . . . ?
C11 C10 N1 C9 -1.3(10) . . . . ?
C11 C10 N1 Cu8 176.4(5) . . . 5_556 ?
C8 C9 N1 C10 0.0(11) . . . . ?
C8 C9 N1 Cu8 -177.8(5) . . . 5_556 ?
C21 C20 N2 C22A 64.6(5) . . . 6_556 ?
C21 C20 N2 C22A -64.6(5) . . . . ?
C21 C20 N2 Cu3 180.0 . . . . ?
C23A C22A N2 C20 62.1(9) . . . . ?
C23A C22A N2 C22A -45.3(17) . . . 6_556 ?
C23A C22A N2 Cu3 175.6(7) . . . . ?
O7 Cu3 N2 C20 -135.59(11) 6_556 . . . ?
O7 Cu3 N2 C20 135.59(11) . . . . ?
O5 Cu3 N2 C20 46.46(10) 6_556 . . . ?
O5 Cu3 N2 C20 -46.46(10) . . . . ?
Cu2 Cu3 N2 C20 0.0 . . . . ?
O7 Cu3 N2 C22A -28.4(7) 6_556 . . 6_556 ?
O7 Cu3 N2 C22A -117.3(7) . . . 6_556 ?
O5 Cu3 N2 C22A 153.6(7) 6_556 . . 6_556 ?
O5 Cu3 N2 C22A 60.7(7) . . . 6_556 ?
Cu2 Cu3 N2 C22A 107.1(7) . . . 6_556 ?
O7 Cu3 N2 C22A 117.3(7) 6_556 . . . ?
O7 Cu3 N2 C22A 28.4(7) . . . . ?
O5 Cu3 N2 C22A -60.7(7) 6_556 . . . ?
O5 Cu3 N2 C22A -153.6(7) . . . . ?
Cu2 Cu3 N2 C22A -107.1(7) . . . . ?
C20 C21 N3 C23A 63.8(5) . . . . ?
C20 C21 N3 C23A -63.8(5) . . . 6_556 ?
C20 C21 N3 Cu4 180.0 . . . . ?
C22A C23A N3 C21 -65.6(10) . . . . ?
C22A C23A N3 C23A 37.8(18) . . . 6_556 ?
C22A C23A N3 Cu4 -179.7(7) . . . . ?
O10 Cu4 N3 C21 -45.51(10) 2 . . . ?
O10 Cu4 N3 C21 45.51(10) 5_556 . . . ?
O9 Cu4 N3 C21 -134.02(11) . . . . ?
O9 Cu4 N3 C21 134.03(11) 6_556 . . . ?
Cu4 Cu4 N3 C21 0.0 5_556 . . . ?
O10 Cu4 N3 C23A 60.5(7) 2 . . . ?
O10 Cu4 N3 C23A 151.5(7) 5_556 . . . ?
O9 Cu4 N3 C23A -28.0(7) . . . . ?
O9 Cu4 N3 C23A -120.0(7) 6_556 . . . ?
Cu4 Cu4 N3 C23A 106.0(7) 5_556 . . . ?
O10 Cu4 N3 C23A -151.5(7) 2 . . 6_556 ?
O10 Cu4 N3 C23A -60.5(7) 5_556 . . 6_556 ?
O9 Cu4 N3 C23A 120.0(7) . . . 6_556 ?
O9 Cu4 N3 C23A 28.0(7) 6_556 . . 6_556 ?
Cu4 Cu4 N3 C23A -106.0(7) 5_556 . . 6_556 ?
C31 C32 N4 C33 1.0(10) . . . . ?
C31 C32 N4 Cu10 179.7(5) . . . 3 ?
C34 C33 N4 C32 0.3(10) . . . . ?
C34 C33 N4 Cu10 -178.4(5) . . . 3 ?
C50 C51 N5 C54 1.3(9) . . . . ?
C50 C51 N5 Cu7 177.6(5) . . . . ?
C53 C54 N5 C51 -1.6(10) . . . . ?
C53 C54 N5 Cu7 -178.2(5) . . . . ?
I2 Cu7 N5 C51 29.6(5) . . . . ?
Cu8 Cu7 N5 C51 -39.5(7) . . . . ?
Cu10 Cu7 N5 C51 97.8(5) . . . . ?
I3 Cu7 N5 C51 -95.7(5) . . . . ?
Cu9 Cu7 N5 C51 -153.1(4) . . . . ?
I1 Cu7 N5 C51 151.4(5) . . . . ?
I2 Cu7 N5 C54 -154.0(4) . . . . ?
Cu8 Cu7 N5 C54 136.9(4) . . . . ?
Cu10 Cu7 N5 C54 -85.8(5) . . . . ?
I3 Cu7 N5 C54 80.7(5) . . . . ?
Cu9 Cu7 N5 C54 23.3(6) . . . . ?
I1 Cu7 N5 C54 -32.2(5) . . . . ?
C64 C64 N6 C62 -59.6(4) 6 . . . ?
C64 C64 N6 C63 58.3(5) 6 . . . ?
C64 C64 N6 Cu9 179.17(15) 6 . . . ?
C62 C62 N6 C64 60.2(4) 6 . . . ?
C62 C62 N6 C63 -59.4(4) 6 . . . ?
C62 C62 N6 Cu9 179.73(16) 6 . . . ?
C63 C63 N6 C64 -58.5(5) 6 . . . ?
C63 C63 N6 C62 59.0(4) 6 . . . ?
C63 C63 N6 Cu9 -178.92(16) 6 . . . ?
I3 Cu9 N6 C64 59.3(4) . . . . ?
I1 Cu9 N6 C64 179.4(4) . . . . ?
I4 Cu9 N6 C64 -61.0(4) . . . . ?
Cu10 Cu9 N6 C64 -119.8(4) . . . . ?
Cu8 Cu9 N6 C64 -2.5(6) . . . . ?
Cu7 Cu9 N6 C64 117.6(4) . . . . ?
I3 Cu9 N6 C62 -59.3(4) . . . . ?
I1 Cu9 N6 C62 60.8(4) . . . . ?
I4 Cu9 N6 C62 -179.6(4) . . . . ?
Cu10 Cu9 N6 C62 121.6(4) . . . . ?
Cu8 Cu9 N6 C62 -121.1(4) . . . . ?
Cu7 Cu9 N6 C62 -1.0(6) . . . . ?
I3 Cu9 N6 C63 -179.2(4) . . . . ?
I1 Cu9 N6 C63 -59.1(4) . . . . ?
I4 Cu9 N6 C63 60.5(4) . . . . ?
Cu10 Cu9 N6 C63 1.7(6) . . . . ?
Cu8 Cu9 N6 C63 119.0(4) . . . . ?
Cu7 Cu9 N6 C63 -120.9(4) . . . . ?
O3 C1 O2 Cu1 -0.7(10) . . . . ?
C2 C1 O2 Cu1 -178.2(4) . . . . ?
O3 Cu1 O2 C1 4.8(12) 5_657 . . . ?
O3 Cu1 O2 C1 -83.8(5) 2_655 . . . ?
O2 Cu1 O2 C1 85.2(5) 6_557 . . . ?
O1 Cu1 O2 C1 180.0(5) . . . . ?
Cu1 Cu1 O2 C1 0.9(5) 5_657 . . . ?
O2 C1 O3 Cu1 -0.4(9) . . . 5_657 ?
C2 C1 O3 Cu1 177.2(4) . . . 5_657 ?
O5 C19 O4 Cu2 13.3(8) . . . . ?
C16 C19 O4 Cu2 -168.9(3) . . . . ?
O6 Cu2 O4 C19 0.5(12) . . . . ?
O6 Cu2 O4 C19 76.8(4) 6_556 . . . ?
O4 Cu2 O4 C19 -92.3(4) 6_556 . . . ?
O8 Cu2 O4 C19 172.6(4) . . . . ?
Cu3 Cu2 O4 C19 -7.2(4) . . . . ?
O4 C19 O5 Cu3 -12.1(8) . . . . ?
C16 C19 O5 Cu3 170.0(3) . . . . ?
O7 Cu3 O5 C19 -79.3(4) 6_556 . . . ?
O7 Cu3 O5 C19 -7.1(9) . . . . ?
O5 Cu3 O5 C19 85.9(4) 6_556 . . . ?
N2 Cu3 O5 C19 -179.1(4) . . . . ?
Cu2 Cu3 O5 C19 4.9(4) . . . . ?
O7 C24 O6 Cu2 -7.1(9) . . . . ?
C25 C24 O6 Cu2 173.0(4) . . . . ?
O6 Cu2 O6 C24 -80.3(5) 6_556 . . . ?
O4 Cu2 O6 C24 -3.9(13) . . . . ?
O4 Cu2 O6 C24 89.1(5) 6_556 . . . ?
O8 Cu2 O6 C24 -176.1(5) . . . . ?
Cu3 Cu2 O6 C24 3.8(5) . . . . ?
O6 C24 O7 Cu3 6.1(8) . . . . ?
C25 C24 O7 Cu3 -174.0(4) . . . . ?
O7 Cu3 O7 C24 82.0(4) 6_556 . . . ?
O5 Cu3 O7 C24 -83.9(4) 6_556 . . . ?
O5 Cu3 O7 C24 9.6(9) . . . . ?
N2 Cu3 O7 C24 -178.4(4) . . . . ?
Cu2 Cu3 O7 C24 -2.2(4) . . . . ?
O10 C43 O9 Cu4 8.9(8) . . . . ?
C44 C43 O9 Cu4 -170.3(3) . . . . ?
O10 Cu4 O9 C43 76.9(4) 2 . . . ?
O10 Cu4 O9 C43 -8.0(9) 5_556 . . . ?
O9 Cu4 O9 C43 -89.8(4) 6_556 . . . ?
N3 Cu4 O9 C43 170.0(4) . . . . ?
Cu4 Cu4 O9 C43 -4.7(4) 5_556 . . . ?
O9 C43 O10 Cu4 -8.2(8) . . . 5_556 ?
C44 C43 O10 Cu4 171.0(3) . . . 5_556 ?
O12 C61 O11 Cu5 -0.5(10) . . . . ?
C58 C61 O11 Cu5 -179.2(4) . . . . ?
O11 Cu5 O11 C61 -85.8(5) 6 . . . ?
O15 Cu5 O11 C61 -8.5(13) 6 . . . ?
O15 Cu5 O11 C61 83.7(5) . . . . ?
O13 Cu5 O11 C61 177.8(5) . . . . ?
Cu6 Cu5 O11 C61 0.0(5) . . . . ?
O11 C61 O12 Cu6 0.8(10) . . . . ?
C58 C61 O12 Cu6 179.6(4) . . . . ?
O12 Cu6 O12 C61 82.3(5) 6 . . . ?
O16 Cu6 O12 C61 -85.6(5) . . . . ?
O16 Cu6 O12 C61 4.8(11) 6 . . . ?
O14 Cu6 O12 C61 178.9(5) . . . . ?
Cu5 Cu6 O12 C61 -0.6(5) . . . . ?
O16 C42 O15 Cu5 -9.5(9) . . . . ?
C39 C42 O15 Cu5 169.2(4) . . . . ?
O11 Cu5 O15 C42 -4.5(13) 6 . . . ?
O11 Cu5 O15 C42 -81.7(5) . . . . ?
O15 Cu5 O15 C42 87.5(5) 6 . . . ?
O13 Cu5 O15 C42 -178.2(5) . . . . ?
Cu6 Cu5 O15 C42 4.1(5) . . . . ?
O15 C42 O16 Cu6 9.5(9) . . . . ?
C39 C42 O16 Cu6 -169.3(4) . . . . ?
O12 Cu6 O16 C42 1.0(10) 6 . . . ?
O12 Cu6 O16 C42 78.5(4) . . . . ?
O16 Cu6 O16 C42 -89.1(5) 6 . . . ?
O14 Cu6 O16 C42 175.2(4) . . . . ?
Cu5 Cu6 O16 C42 -4.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.071
