# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1890678'
loop_
_audit_author_name
_audit_author_address
'Mingwei Jia' 'Jilin University'
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-03-26 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         ?
_chemical_formula_sum            'C39 H74 Cu5 I4 N44 O16'
_chemical_formula_weight         2240.72

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           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   25.0169(9)
_cell_length_b                   25.2369(8)
_cell_length_c                   22.5220(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14219.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      25.68

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_F_000             8808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.302
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55543
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.434
_diffrn_reflns_theta_max         25.692
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13464
_reflns_number_gt                8242
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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)+(0.1414P)²+81.1064P] 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         13464
_refine_ls_number_parameters     525
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2514
_refine_ls_wR_factor_gt          0.2005
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.021
_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
C1A C -0.0196(19) 0.6375(18) -0.2393(18) 0.124(18) Uani 0.52(2) 1 d . . P A 1
H1A H -0.0449 0.6643 -0.2357 0.148 Uiso 0.52(2) 1 calc R U P A 1
C2A C 0.0219(10) 0.5756(13) -0.2887(11) 0.075(7) Uani 0.52(2) 1 d . U P A 1
H2A H 0.0252 0.5557 -0.3232 0.090 Uiso 0.52(2) 1 calc R U P A 1
C3A C 0.0125(15) 0.6246(18) -0.1886(14) 0.101(9) Uani 0.52(2) 1 d . U P A 1
H3A H 0.0066 0.6420 -0.1528 0.121 Uiso 0.52(2) 1 calc R U P A 1
C4A C 0.0545(11) 0.5628(13) -0.2441(11) 0.078(9) Uani 0.52(2) 1 d . . P A 1
H4A H 0.0802 0.5365 -0.2488 0.093 Uiso 0.52(2) 1 calc R U P A 1
C1B C -0.0302(13) 0.5999(17) -0.2389(14) 0.084(7) Uani 0.48(2) 1 d . U P A 2
H1B H -0.0670 0.5967 -0.2351 0.101 Uiso 0.48(2) 1 calc R U P A 2
C2B C 0.0426(15) 0.620(2) -0.2990(14) 0.126(18) Uani 0.48(2) 1 d . . P A 2
H2B H 0.0569 0.6315 -0.3348 0.151 Uiso 0.48(2) 1 calc R U P A 2
C3B C -0.0031(10) 0.5888(16) -0.1892(15) 0.091(13) Uani 0.48(2) 1 d . . P A 2
H3B H -0.0208 0.5814 -0.1538 0.109 Uiso 0.48(2) 1 calc R U P A 2
C4B C 0.0745(13) 0.6063(16) -0.2503(14) 0.094(10) Uani 0.48(2) 1 d . U P A 2
H4B H 0.1115 0.6083 -0.2535 0.113 Uiso 0.48(2) 1 calc R U P A 2
C5 C 0.0496(6) 0.5887(6) -0.1922(6) 0.087(4) Uani 1 1 d . . . . .
C6 C 0.0857(7) 0.5228(7) -0.1213(7) 0.120(8) Uani 1 1 d . . . . .
H6 H 0.0631 0.4979 -0.1384 0.144 Uiso 1 1 calc R U . . .
C7 C 0.0848(6) 0.5721(6) -0.1406(6) 0.084(4) Uani 1 1 d . . . . .
C8 C 0.1149(9) 0.6091(8) -0.1105(9) 0.143(6) Uani 1 1 d . U . . .
H8 H 0.1124 0.6447 -0.1210 0.172 Uiso 1 1 calc R U . . .
C9 C 0.1480(8) 0.5945(7) -0.0657(8) 0.124(5) Uani 1 1 d . U . . .
H9 H 0.1694 0.6198 -0.0474 0.149 Uiso 1 1 calc R U . . .
C10 C 0.1500(5) 0.5448(5) -0.0480(5) 0.066(3) Uani 1 1 d . U . . .
C11 C 0.1202(7) 0.5071(6) -0.0756(6) 0.105(6) Uani 1 1 d . . . . .
H11 H 0.1226 0.4717 -0.0643 0.126 Uiso 1 1 calc R U . . .
C12 C 0.1859(4) 0.5289(4) 0.0043(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.4668(7) 0.3667(7) 0.4496(7) 0.099(5) Uani 1 1 d . . . . .
H13 H 0.4524 0.3532 0.4845 0.119 Uiso 1 1 calc R U . . .
C14 C 0.5398(7) 0.3907(9) 0.3952(7) 0.123(7) Uani 1 1 d . . . . .
H14 H 0.5766 0.3949 0.3914 0.148 Uiso 1 1 calc R U . . .
C15 C 0.4325(6) 0.3793(6) 0.4048(7) 0.093(5) Uani 1 1 d . . . . .
H15 H 0.3958 0.3755 0.4099 0.111 Uiso 1 1 calc R U . . .
C16 C 0.5083(6) 0.4032(8) 0.3481(5) 0.107(6) Uani 1 1 d . . . . .
H16 H 0.5243 0.4156 0.3136 0.129 Uiso 1 1 calc R U . . .
C17 C 0.4539(5) 0.3984(5) 0.3496(5) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.4175(5) 0.4158(4) 0.3023(5) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.3710(6) 0.3897(5) 0.2911(6) 0.081(4) Uani 1 1 d . . . . .
H19 H 0.3619 0.3604 0.3139 0.097 Uiso 1 1 calc R U . . .
C20 C 0.4289(6) 0.4590(6) 0.2685(6) 0.088(5) Uani 1 1 d . . . . .
H20 H 0.4607 0.4770 0.2759 0.106 Uiso 1 1 calc R U . . .
C21 C 0.3371(6) 0.4060(5) 0.2466(6) 0.080(4) Uani 1 1 d . . . . .
H21 H 0.3057 0.3875 0.2392 0.095 Uiso 1 1 calc R U . . .
C22 C 0.3962(6) 0.4776(5) 0.2242(6) 0.080(4) Uani 1 1 d . . . . .
H22 H 0.4049 0.5078 0.2026 0.096 Uiso 1 1 calc R U . . .
C23 C 0.3499(4) 0.4498(4) 0.2129(4) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.3131(4) 0.4687(4) 0.1626(5) 0.051(2) Uani 1 1 d . . . . .
C25 C 0.1627(6) 0.3606(4) 0.0288(5) 0.067(4) Uani 1 1 d . . . . .
H25A H 0.1868 0.3635 -0.0048 0.081 Uiso 1 1 calc R U . . .
H25B H 0.1342 0.3863 0.0236 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1387(6) 0.3044(4) 0.0308(5) 0.069(4) Uani 1 1 d . . . . .
H26A H 0.1001 0.3066 0.0285 0.083 Uiso 1 1 calc R U . . .
H26B H 0.1512 0.2843 -0.0032 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1574(6) 0.3649(5) 0.1337(5) 0.073(4) Uani 1 1 d . . . . .
H27A H 0.1282 0.3902 0.1312 0.088 Uiso 1 1 calc R U . . .
H27B H 0.1770 0.3721 0.1700 0.088 Uiso 1 1 calc R U . . .
C28 C 0.1340(6) 0.3079(4) 0.1365(5) 0.074(4) Uani 1 1 d . . . . .
H28A H 0.1445 0.2911 0.1734 0.089 Uiso 1 1 calc R U . . .
H28B H 0.0952 0.3094 0.1352 0.089 Uiso 1 1 calc R U . . .
C29 C 0.2359(5) 0.3337(4) 0.0863(7) 0.079(4) Uani 1 1 d . . . . .
H29A H 0.2573 0.3397 0.1217 0.094 Uiso 1 1 calc R U . . .
H29B H 0.2588 0.3383 0.0520 0.094 Uiso 1 1 calc R U . . .
C30 C 0.2136(6) 0.2765(5) 0.0871(6) 0.072(3) Uani 1 1 d . . . . .
H30A H 0.2270 0.2572 0.0529 0.086 Uiso 1 1 calc R U . . .
H30B H 0.2258 0.2584 0.1226 0.086 Uiso 1 1 calc R U . . .
Cu5 Cu 0.22674(4) 0.45256(4) 0.08407(4) 0.0347(3) Uani 1 1 d . . . . .
Cu6 Cu 0.12455(6) 0.19975(5) 0.08640(5) 0.0536(3) Uani 1 1 d . . . . .
Cu7 Cu 0.06230(6) 0.12985(7) 0.14009(6) 0.0688(4) Uani 1 1 d . . . . .
Cu8 Cu 0.15102(6) 0.09343(6) 0.08783(6) 0.0593(4) Uani 1 1 d . . . . .
Cu9 Cu 0.06585(6) 0.13595(7) 0.02037(6) 0.0690(4) Uani 1 1 d . . . . .
I1 I 0.16023(3) 0.15297(3) 0.18573(3) 0.0562(2) Uani 1 1 d . . . . .
I2 I 0.16625(3) 0.15366(3) -0.01154(3) 0.0567(2) Uani 1 1 d . . . . .
I3 I 0.01756(3) 0.21337(3) 0.08325(4) 0.0663(2) Uani 1 1 d . . . . .
I5 I 0.05831(3) 0.04095(3) 0.07441(4) 0.0662(2) Uani 1 1 d . . . . .
N1 N -0.0151(4) 0.6138(5) -0.2894(5) 0.076(3) Uani 1 1 d . . . . .
N2 N 0.5206(4) 0.3727(4) 0.4466(5) 0.069(3) Uani 1 1 d . . . . .
N3 N 0.1921(3) 0.3723(3) 0.0842(3) 0.0366(16) Uani 1 1 d . . . . .
N4 N 0.1543(3) 0.2771(3) 0.0857(3) 0.0411(18) Uani 1 1 d . . . . .
N5 N 0.2131(3) 0.0351(3) 0.0903(3) 0.050(2) Uani 1 1 d D U . . .
O1 O 0.2745(3) 0.4383(3) 0.1501(3) 0.0561(18) Uani 1 1 d . . . . .
O2 O 0.1847(3) 0.4809(3) 0.0185(3) 0.0543(18) Uani 1 1 d . . . . .
O3 O 0.1772(3) 0.4876(3) 0.1396(3) 0.0550(18) Uani 1 1 d . . . . .
O4 O 0.2849(3) 0.4364(3) 0.0267(3) 0.0555(18) Uani 1 1 d . . . . .
C31A C 0.2095(18) 0.0073(15) 0.0324(12) 0.074(10) Uani 0.40(3) 1 d D U P B 1
C32A C 0.2023(12) -0.0002(11) 0.1407(11) 0.057(9) Uani 0.40(3) 1 d D U P B 1
C33A C 0.2652(9) 0.0613(12) 0.0936(16) 0.060(7) Uani 0.40(3) 1 d D U P B 1
C31B C 0.2411(12) 0.0328(16) 0.0321(10) 0.113(14) Uani 0.60(3) 1 d D . P B 2
C32B C 0.1889(11) -0.0184(8) 0.0928(17) 0.108(11) Uani 0.60(3) 1 d D U P B 2
C33B C 0.2515(15) 0.0485(15) 0.1384(18) 0.16(2) Uani 0.60(3) 1 d D . P B 2


_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
C1A N1 1.28(4) . ?
C1A C3A 1.43(4) . ?
C2A C4A 1.33(3) . ?
C2A N1 1.33(3) . ?
C3A C5 1.30(4) . ?
C4A C5 1.34(3) . ?
C1B N1 1.25(3) . ?
C1B C3B 1.34(4) . ?
C2B C4B 1.40(4) . ?
C2B N1 1.47(4) . ?
C3B C5 1.32(3) . ?
C4B C5 1.51(4) . ?
C5 C7 1.517(15) . ?
C6 C7 1.318(19) . ?
C6 C11 1.400(18) . ?
C7 C8 1.38(2) . ?
C8 C9 1.36(2) . ?
C9 C10 1.317(19) . ?
C10 C11 1.361(17) . ?
C10 C12 1.534(13) . ?
C12 O4 1.246(12) 2_565 ?
C12 O2 1.252(12) . ?
C13 N2 1.355(19) . ?
C13 C15 1.362(18) . ?
C14 N2 1.33(2) . ?
C14 C16 1.359(18) . ?
C15 C17 1.44(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.469(14) . ?
C18 C19 1.362(17) . ?
C18 C20 1.360(17) . ?
C19 C21 1.375(16) . ?
C20 C22 1.374(16) . ?
C21 C23 1.377(16) . ?
C22 C23 1.378(16) . ?
C23 C24 1.537(13) . ?
C24 O3 1.242(12) 2_565 ?
C24 O1 1.265(12) . ?
C25 N3 1.478(12) . ?
C25 C26 1.540(14) . ?
C26 N4 1.470(12) . ?
C27 N3 1.425(12) . ?
C27 C28 1.554(14) . ?
C28 N4 1.474(12) . ?
C29 N3 1.468(14) . ?
C29 C30 1.548(15) . ?
C30 N4 1.485(16) . ?
Cu5 O1 1.942(7) . ?
Cu5 O2 1.950(6) . ?
Cu5 O3 1.969(7) . ?
Cu5 O4 1.988(7) . ?
Cu5 N3 2.204(7) . ?
Cu5 Cu5 2.662(2) 2_565 ?
Cu6 N4 2.089(8) . ?
Cu6 Cu9 2.6382(18) . ?
Cu6 Cu7 2.6455(19) . ?
Cu6 I1 2.6823(14) . ?
Cu6 I3 2.6995(17) . ?
Cu6 I2 2.7031(15) . ?
Cu6 Cu8 2.764(2) . ?
Cu7 N1 2.021(10) 8_556 ?
Cu7 Cu8 2.675(2) . ?
Cu7 I5 2.6892(19) . ?
Cu7 Cu9 2.702(2) . ?
Cu7 I3 2.7081(18) . ?
Cu7 I1 2.7200(18) . ?
Cu8 N5 2.140(8) . ?
Cu8 I1 2.6783(15) . ?
Cu8 I5 2.6878(17) . ?
Cu8 I2 2.7322(15) . ?
Cu8 Cu9 2.828(2) . ?
Cu9 N2 2.023(10) 7_565 ?
Cu9 I2 2.6504(18) . ?
Cu9 I5 2.6953(18) . ?
Cu9 I3 2.6986(19) . ?
N1 Cu7 2.021(10) 8_565 ?
N2 Cu9 2.023(10) 7_666 ?
N5 C33A 1.466(17) . ?
N5 C32A 1.467(15) . ?
N5 C32B 1.479(17) . ?
N5 C31A 1.483(17) . ?
N5 C33B 1.488(17) . ?
N5 C31B 1.490(17) . ?
O3 C24 1.242(12) 2_565 ?
O4 C12 1.246(12) 2_565 ?
C31A C31A 2.06(8) 2 ?
C32A C33A 2.04(5) 2 ?
C33A C32A 2.04(5) 2 ?
C31B C31B 1.71(7) 2 ?
C32B C33B 1.96(5) 2 ?
C33B C32B 1.96(5) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1A C3A 123(3) . . ?
C4A C2A N1 127(3) . . ?
C5 C3A C1A 121(3) . . ?
C2A C4A C5 119(3) . . ?
N1 C1B C3B 132(3) . . ?
C4B C2B N1 115(3) . . ?
C5 C3B C1B 117(3) . . ?
C2B C4B C5 121(3) . . ?
C3A C5 C4A 117.3(19) . . ?
C3B C5 C4B 117.1(19) . . ?
C3A C5 C7 124.0(19) . . ?
C3B C5 C7 122.6(18) . . ?
C4A C5 C7 118.6(17) . . ?
C4B C5 C7 120.4(17) . . ?
C7 C6 C11 121.4(13) . . ?
C6 C7 C8 117.9(12) . . ?
C6 C7 C5 121.6(13) . . ?
C8 C7 C5 120.4(13) . . ?
C9 C8 C7 121.0(16) . . ?
C10 C9 C8 120.6(16) . . ?
C9 C10 C11 120.4(12) . . ?
C9 C10 C12 120.4(12) . . ?
C11 C10 C12 119.2(11) . . ?
C10 C11 C6 118.3(13) . . ?
O4 C12 O2 126.2(9) 2_565 . ?
O4 C12 C10 118.0(9) 2_565 . ?
O2 C12 C10 115.8(10) . . ?
N2 C13 C15 124.3(17) . . ?
N2 C14 C16 123.2(16) . . ?
C13 C15 C17 118.9(16) . . ?
C14 C16 C17 122.5(15) . . ?
C16 C17 C15 115.0(11) . . ?
C16 C17 C18 124.9(13) . . ?
C15 C17 C18 119.8(13) . . ?
C19 C18 C20 117.6(10) . . ?
C19 C18 C17 121.3(12) . . ?
C20 C18 C17 121.1(11) . . ?
C18 C19 C21 121.2(12) . . ?
C18 C20 C22 123.7(13) . . ?
C19 C21 C23 119.9(12) . . ?
C20 C22 C23 117.4(12) . . ?
C21 C23 C22 120.2(10) . . ?
C21 C23 C24 121.1(10) . . ?
C22 C23 C24 118.7(10) . . ?
O3 C24 O1 126.5(9) 2_565 . ?
O3 C24 C23 117.9(9) 2_565 . ?
O1 C24 C23 115.6(9) . . ?
N3 C25 C26 110.7(8) . . ?
N4 C26 C25 110.6(8) . . ?
N3 C27 C28 112.4(9) . . ?
N4 C28 C27 109.1(9) . . ?
N3 C29 C30 110.4(10) . . ?
N4 C30 C29 110.5(10) . . ?
O1 Cu5 O2 168.7(3) . . ?
O1 Cu5 O3 89.1(3) . . ?
O2 Cu5 O3 88.7(3) . . ?
O1 Cu5 O4 90.5(3) . . ?
O2 Cu5 O4 88.7(3) . . ?
O3 Cu5 O4 164.8(3) . . ?
O1 Cu5 N3 94.1(3) . . ?
O2 Cu5 N3 97.3(3) . . ?
O3 Cu5 N3 99.4(3) . . ?
O4 Cu5 N3 95.8(3) . . ?
O1 Cu5 Cu5 84.1(2) . 2_565 ?
O2 Cu5 Cu5 84.6(2) . 2_565 ?
O3 Cu5 Cu5 82.6(2) . 2_565 ?
O4 Cu5 Cu5 82.2(2) . 2_565 ?
N3 Cu5 Cu5 177.3(2) . 2_565 ?
N4 Cu6 Cu9 139.9(2) . . ?
N4 Cu6 Cu7 146.7(2) . . ?
Cu9 Cu6 Cu7 61.51(6) . . ?
N4 Cu6 I1 107.4(2) . . ?
Cu9 Cu6 I1 112.75(6) . . ?
Cu7 Cu6 I1 61.39(5) . . ?
N4 Cu6 I3 103.5(2) . . ?
Cu9 Cu6 I3 60.73(5) . . ?
Cu7 Cu6 I3 60.87(5) . . ?
I1 Cu6 I3 114.07(5) . . ?
N4 Cu6 I2 105.0(2) . . ?
Cu9 Cu6 I2 59.48(5) . . ?
Cu7 Cu6 I2 108.25(6) . . ?
I1 Cu6 I2 111.27(6) . . ?
I3 Cu6 I2 114.58(5) . . ?
N4 Cu6 Cu8 145.3(2) . . ?
Cu9 Cu6 Cu8 63.09(5) . . ?
Cu7 Cu6 Cu8 59.23(5) . . ?
I1 Cu6 Cu8 58.89(4) . . ?
I3 Cu6 Cu8 111.19(6) . . ?
I2 Cu6 Cu8 59.95(4) . . ?
N1 Cu7 Cu6 146.9(4) 8_556 . ?
N1 Cu7 Cu8 139.6(4) 8_556 . ?
Cu6 Cu7 Cu8 62.59(5) . . ?
N1 Cu7 I5 104.1(4) 8_556 . ?
Cu6 Cu7 I5 109.07(6) . . ?
Cu8 Cu7 I5 60.14(5) . . ?
N1 Cu7 Cu9 144.6(4) 8_556 . ?
Cu6 Cu7 Cu9 59.11(5) . . ?
Cu8 Cu7 Cu9 63.47(6) . . ?
I5 Cu7 Cu9 59.99(5) . . ?
N1 Cu7 I3 106.6(4) 8_556 . ?
Cu6 Cu7 I3 60.55(5) . . ?
Cu8 Cu7 I3 113.73(6) . . ?
I5 Cu7 I3 111.96(6) . . ?
Cu9 Cu7 I3 59.84(5) . . ?
N1 Cu7 I1 105.8(3) 8_556 . ?
Cu6 Cu7 I1 59.97(5) . . ?
Cu8 Cu7 I1 59.52(5) . . ?
I5 Cu7 I1 114.86(6) . . ?
Cu9 Cu7 I1 109.59(6) . . ?
I3 Cu7 I1 112.58(6) . . ?
N5 Cu8 Cu7 145.7(2) . . ?
N5 Cu8 I1 107.6(2) . . ?
Cu7 Cu8 I1 61.07(5) . . ?
N5 Cu8 I5 106.8(2) . . ?
Cu7 Cu8 I5 60.19(5) . . ?
I1 Cu8 I5 116.31(6) . . ?
N5 Cu8 I2 107.7(2) . . ?
Cu7 Cu8 I2 106.55(6) . . ?
I1 Cu8 I2 110.50(6) . . ?
I5 Cu8 I2 107.60(5) . . ?
N5 Cu8 Cu6 147.4(2) . . ?
Cu7 Cu8 Cu6 58.18(5) . . ?
I1 Cu8 Cu6 59.03(4) . . ?
I5 Cu8 Cu6 105.68(6) . . ?
I2 Cu8 Cu6 58.92(4) . . ?
N5 Cu8 Cu9 145.2(2) . . ?
Cu7 Cu8 Cu9 58.73(6) . . ?
I1 Cu8 Cu9 107.10(6) . . ?
I5 Cu8 Cu9 58.43(5) . . ?
I2 Cu8 Cu9 56.90(5) . . ?
Cu6 Cu8 Cu9 56.28(5) . . ?
N2 Cu9 Cu6 147.2(3) 7_565 . ?
N2 Cu9 I2 109.0(3) 7_565 . ?
Cu6 Cu9 I2 61.48(5) . . ?
N2 Cu9 I5 103.6(3) 7_565 . ?
Cu6 Cu9 I5 109.11(6) . . ?
I2 Cu9 I5 109.80(6) . . ?
N2 Cu9 I3 105.0(3) 7_565 . ?
Cu6 Cu9 I3 60.76(5) . . ?
I2 Cu9 I3 116.39(6) . . ?
I5 Cu9 I3 112.07(6) . . ?
N2 Cu9 Cu7 142.7(3) 7_565 . ?
Cu6 Cu9 Cu7 59.38(5) . . ?
I2 Cu9 Cu7 108.14(6) . . ?
I5 Cu9 Cu7 59.77(5) . . ?
I3 Cu9 Cu7 60.19(5) . . ?
N2 Cu9 Cu8 145.3(3) 7_565 . ?
Cu6 Cu9 Cu8 60.63(5) . . ?
I2 Cu9 Cu8 59.72(5) . . ?
I5 Cu9 Cu8 58.18(5) . . ?
I3 Cu9 Cu8 109.27(6) . . ?
Cu7 Cu9 Cu8 57.80(5) . . ?
Cu8 I1 Cu6 62.08(4) . . ?
Cu8 I1 Cu7 59.40(5) . . ?
Cu6 I1 Cu7 58.64(4) . . ?
Cu9 I2 Cu6 59.04(5) . . ?
Cu9 I2 Cu8 63.38(5) . . ?
Cu6 I2 Cu8 61.13(4) . . ?
Cu9 I3 Cu6 58.51(4) . . ?
Cu9 I3 Cu7 59.97(5) . . ?
Cu6 I3 Cu7 58.58(4) . . ?
Cu8 I5 Cu7 59.67(5) . . ?
Cu8 I5 Cu9 63.39(5) . . ?
Cu7 I5 Cu9 60.24(5) . . ?
C1A N1 C2A 112.8(19) . . ?
C1B N1 C2B 117.5(19) . . ?
C1B N1 Cu7 126.5(15) . 8_565 ?
C1A N1 Cu7 123.1(15) . 8_565 ?
C2A N1 Cu7 124.0(13) . 8_565 ?
C2B N1 Cu7 116.0(14) . 8_565 ?
C14 N2 C13 116.1(12) . . ?
C14 N2 Cu9 123.2(10) . 7_666 ?
C13 N2 Cu9 120.2(10) . 7_666 ?
C27 N3 C29 110.1(10) . . ?
C27 N3 C25 109.4(10) . . ?
C29 N3 C25 105.5(9) . . ?
C27 N3 Cu5 111.1(6) . . ?
C29 N3 Cu5 108.4(6) . . ?
C25 N3 Cu5 112.2(5) . . ?
C26 N4 C28 108.4(10) . . ?
C26 N4 C30 106.6(9) . . ?
C28 N4 C30 109.6(9) . . ?
C26 N4 Cu6 110.5(6) . . ?
C28 N4 Cu6 111.4(6) . . ?
C30 N4 Cu6 110.2(6) . . ?
C33A N5 C32A 113.4(19) . . ?
C33A N5 C31A 108(2) . . ?
C32A N5 C31A 113(2) . . ?
C32B N5 C33B 116(2) . . ?
C32B N5 C31B 101(2) . . ?
C33B N5 C31B 110(2) . . ?
C33A N5 Cu8 109.7(14) . . ?
C32A N5 Cu8 107.8(12) . . ?
C32B N5 Cu8 109.4(13) . . ?
C31A N5 Cu8 104.9(15) . . ?
C33B N5 Cu8 109.3(12) . . ?
C31B N5 Cu8 110.2(11) . . ?
C24 O1 Cu5 121.9(7) . . ?
C12 O2 Cu5 122.3(6) . . ?
C24 O3 Cu5 122.7(6) 2_565 . ?
C12 O4 Cu5 123.2(6) 2_565 . ?
N5 C31A C31A 91(2) . 2 ?
N5 C32A C33A 89.0(16) . 2 ?
N5 C33A C32A 92.3(18) . 2 ?
N5 C31B C31B 99(2) . 2 ?
N5 C32B C33B 94(2) . 2 ?
N5 C33B C32B 91(2) . 2 ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.166




####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1890771'
loop_
_audit_author_name
_audit_author_address
'Mingwei Jia' 'Jilin University'
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C423 H491 Cu52 I38 N71 O83'
_chemical_formula_sum            'C423 H491 Cu52 I38 N71 O83'
_chemical_formula_weight         16024.15

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   F432

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

_cell_length_a                   39.189(5)
_cell_length_b                   39.189(5)
_cell_length_c                   39.189(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     60187(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4450
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            'blue green'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             30848
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            27205
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4450
_reflns_number_gt                2988
_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    SHELXP-97
_computing_publication_material  SHELXTL

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

_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)+(0.1356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_number_reflns         4450
_refine_ls_number_parameters     202
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
I1 I 0.65735(3) 0.19451(2) 0.60273(2) 0.1043(4) Uani 1 1 d . . .
I2 I 0.70749(2) 0.20749(2) 0.70749(2) 0.1039(5) Uani 1 3 d S . .
I3 I 0.5000 0.0000 0.57853(3) 0.0652(3) Uani 1 4 d S . .
Cu1 Cu 0.64045(3) 0.14045(3) 0.64045(3) 0.0765(6) Uani 1 3 d S . .
Cu2 Cu 0.70231(4) 0.17277(5) 0.64906(5) 0.1063(6) Uani 1 1 d . . .
Cu3 Cu 0.53971(3) 0.03971(3) 0.53971(3) 0.0888(7) Uani 1 3 d S . .
Cu4 Cu 1.0000 0.13725(7) 0.5000 0.0859(7) Uani 1 4 d S . .
Cu5 Cu 1.0000 0.20438(6) 0.5000 0.0717(6) Uani 1 4 d S . .
O1 O 0.9547(2) 0.1422(3) 0.5189(2) 0.104(3) Uani 1 1 d . . .
O2 O 0.9568(2) 0.1997(2) 0.5241(2) 0.096(2) Uani 1 1 d . . .
O3 O 1.0000 0.0786(8) 0.5000 0.29(2) Uani 1 4 d S . .
O4 O 1.0000 0.2590(5) 0.5000 0.137(7) Uani 1 4 d S . .
N1 N 0.6088(2) 0.1088(2) 0.6088(2) 0.069(3) Uani 1 3 d S . .
N2 N 0.57015(16) 0.07015(16) 0.57015(16) 0.066(3) Uani 1 3 d S . .
N3 N 0.7487(3) 0.1773(5) 0.6260(4) 0.140(5) Uani 1 1 d . . .
C1 C 0.6255(3) 0.1048(3) 0.5742(3) 0.093(3) Uani 1 1 d U . .
H1A H 0.6477 0.0941 0.5766 0.111 Uiso 1 1 calc R . .
H1B H 0.6285 0.1269 0.5635 0.111 Uiso 1 1 calc R . .
C2 C 0.6014(3) 0.0818(3) 0.5522(3) 0.097(3) Uani 1 1 d U . .
H2A H 0.5946 0.0945 0.5320 0.116 Uiso 1 1 calc R . .
H2B H 0.6141 0.0620 0.5446 0.116 Uiso 1 1 calc R . .
C3 C 0.7534(5) 0.1516(6) 0.5991(6) 0.166(8) Uani 1 1 d . . .
H3 H 0.7361 0.1370 0.5920 0.199 Uiso 1 1 calc R . .
C4 C 0.7876(5) 0.1511(6) 0.5844(4) 0.144(7) Uani 1 1 d . . .
H4 H 0.7934 0.1348 0.5682 0.172 Uiso 1 1 calc R . .
C5 C 0.8125(4) 0.1762(6) 0.5951(4) 0.138(6) Uani 1 1 d . . .
C6 C 0.8036(4) 0.1951(5) 0.6220(4) 0.137(6) Uani 1 1 d . . .
H6 H 0.8205 0.2060 0.6345 0.164 Uiso 1 1 calc R . .
C7 C 0.7709(4) 0.1986(5) 0.6316(5) 0.157(8) Uani 1 1 d . . .
H7 H 0.7646 0.2184 0.6430 0.189 Uiso 1 1 calc R . .
C8 C 0.8459(4) 0.1748(5) 0.5763(5) 0.120(5) Uani 1 1 d . . .
C9 C 0.8567(4) 0.1455(6) 0.5630(7) 0.185(10) Uani 1 1 d . . .
H9 H 0.8418 0.1270 0.5624 0.222 Uiso 1 1 calc R . .
C10 C 0.8899(4) 0.1417(4) 0.5497(5) 0.130(6) Uani 1 1 d . . .
H10 H 0.8993 0.1207 0.5437 0.156 Uiso 1 1 calc R . .
C11 C 0.9073(3) 0.1726(5) 0.5465(4) 0.123(6) Uani 1 1 d . . .
C12 C 0.8951(4) 0.2043(4) 0.5591(5) 0.130(6) Uani 1 1 d . . .
H12 H 0.9072 0.2245 0.5571 0.156 Uiso 1 1 calc R . .
C13 C 0.8674(5) 0.2026(4) 0.5728(6) 0.136(6) Uani 1 1 d . . .
H13 H 0.8595 0.2229 0.5824 0.163 Uiso 1 1 calc R . .
C14 C 0.9425(4) 0.1717(5) 0.5286(3) 0.104(4) Uani 1 1 d . . .


_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 Cu1 2.6669(10) . ?
I1 Cu2 2.670(2) . ?
I1 Cu2 2.781(2) 29_545 ?
I2 Cu2 2.672(2) 81_545 ?
I2 Cu2 2.672(2) . ?
I2 Cu2 2.672(2) 29_545 ?
I3 Cu3 2.6755(10) 2_655 ?
I3 Cu3 2.6755(10) . ?
I3 Cu3 2.6755(10) 88_545 ?
I3 Cu3 2.6755(10) 87 ?
Cu1 N1 2.146(14) . ?
Cu1 I1 2.6669(10) 29_545 ?
Cu1 I1 2.6669(10) 81_545 ?
Cu1 Cu2 2.756(2) 29_545 ?
Cu1 Cu2 2.756(2) . ?
Cu1 Cu2 2.756(2) 81_545 ?
Cu2 N3 2.038(12) . ?
Cu2 Cu2 2.561(3) 81_545 ?
Cu2 Cu2 2.561(3) 29_545 ?
Cu2 I1 2.781(2) 81_545 ?
Cu3 N2 2.066(11) . ?
Cu3 I3 2.6755(10) 81_545 ?
Cu3 I3 2.6755(10) 29_545 ?
Cu4 O1 1.932(10) 69_556 ?
Cu4 O1 1.932(10) 71_654 ?
Cu4 O1 1.932(10) . ?
Cu4 O1 1.932(10) 3_756 ?
Cu4 O3 2.30(3) . ?
Cu4 Cu5 2.631(3) . ?
Cu5 O2 1.947(8) 71_654 ?
Cu5 O2 1.947(8) . ?
Cu5 O2 1.947(8) 3_756 ?
Cu5 O2 1.947(8) 69_556 ?
Cu5 O4 2.139(18) . ?
O1 C14 1.305(18) . ?
O2 C14 1.246(19) . ?
N1 C1 1.513(13) 29_545 ?
N1 C1 1.513(13) . ?
N1 C1 1.513(13) 81_545 ?
N2 C2 1.485(13) 29_545 ?
N2 C2 1.485(13) . ?
N2 C2 1.485(13) 81_545 ?
N3 C7 1.223(18) . ?
N3 C3 1.47(2) . ?
C1 C2 1.566(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.46(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.45(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.34(2) . ?
C5 C8 1.50(2) . ?
C6 C7 1.34(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.33(2) . ?
C8 C13 1.39(2) . ?
C9 C10 1.41(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.42(2) . ?
C11 C14 1.55(2) . ?
C12 C13 1.21(2) . ?
C12 H12 0.9300 . ?
C13 H13 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
Cu1 I1 Cu2 62.19(5) . . ?
Cu1 I1 Cu2 60.74(5) . 29_545 ?
Cu2 I1 Cu2 56.01(7) . 29_545 ?
Cu2 I2 Cu2 57.28(6) 81_545 . ?
Cu2 I2 Cu2 57.28(6) 81_545 29_545 ?
Cu2 I2 Cu2 57.28(6) . 29_545 ?
Cu3 I3 Cu3 110.69(9) 2_655 . ?
Cu3 I3 Cu3 71.13(5) 2_655 88_545 ?
Cu3 I3 Cu3 71.13(5) . 88_545 ?
Cu3 I3 Cu3 71.13(5) 2_655 87 ?
Cu3 I3 Cu3 71.13(5) . 87 ?
Cu3 I3 Cu3 110.69(9) 88_545 87 ?
N1 Cu1 I1 106.38(4) . . ?
N1 Cu1 I1 106.38(4) . 29_545 ?
I1 Cu1 I1 112.38(4) . 29_545 ?
N1 Cu1 I1 106.38(4) . 81_545 ?
I1 Cu1 I1 112.38(4) . 81_545 ?
I1 Cu1 I1 112.38(4) 29_545 81_545 ?
N1 Cu1 Cu2 147.55(4) . 29_545 ?
I1 Cu1 Cu2 61.67(5) . 29_545 ?
I1 Cu1 Cu2 58.96(5) 29_545 29_545 ?
I1 Cu1 Cu2 106.03(8) 81_545 29_545 ?
N1 Cu1 Cu2 147.55(4) . . ?
I1 Cu1 Cu2 58.96(5) . . ?
I1 Cu1 Cu2 106.03(8) 29_545 . ?
I1 Cu1 Cu2 61.67(5) 81_545 . ?
Cu2 Cu1 Cu2 55.38(7) 29_545 . ?
N1 Cu1 Cu2 147.55(4) . 81_545 ?
I1 Cu1 Cu2 106.03(8) . 81_545 ?
I1 Cu1 Cu2 61.67(5) 29_545 81_545 ?
I1 Cu1 Cu2 58.96(5) 81_545 81_545 ?
Cu2 Cu1 Cu2 55.38(7) 29_545 81_545 ?
Cu2 Cu1 Cu2 55.38(7) . 81_545 ?
N3 Cu2 Cu2 142.7(5) . 81_545 ?
N3 Cu2 Cu2 148.1(5) . 29_545 ?
Cu2 Cu2 Cu2 60.0 81_545 29_545 ?
N3 Cu2 I1 105.1(5) . . ?
Cu2 Cu2 I1 111.81(6) 81_545 . ?
Cu2 Cu2 I1 64.19(8) 29_545 . ?
N3 Cu2 I2 105.5(4) . . ?
Cu2 Cu2 I2 61.36(3) 81_545 . ?
Cu2 Cu2 I2 61.36(3) 29_545 . ?
I1 Cu2 I2 118.07(7) . . ?
N3 Cu2 Cu1 140.4(4) . . ?
Cu2 Cu2 Cu1 62.31(4) 81_545 . ?
Cu2 Cu2 Cu1 62.31(4) 29_545 . ?
I1 Cu2 Cu1 58.86(4) . . ?
I2 Cu2 Cu1 113.95(6) . . ?
N3 Cu2 I1 103.6(5) . 81_545 ?
Cu2 Cu2 I1 59.80(8) 81_545 81_545 ?
Cu2 Cu2 I1 108.31(6) 29_545 81_545 ?
I1 Cu2 I1 108.78(7) . 81_545 ?
I2 Cu2 I1 114.26(7) . 81_545 ?
Cu1 Cu2 I1 57.59(4) . 81_545 ?
N2 Cu3 I3 110.08(5) . 81_545 ?
N2 Cu3 I3 110.08(5) . . ?
I3 Cu3 I3 108.86(5) 81_545 . ?
N2 Cu3 I3 110.08(5) . 29_545 ?
I3 Cu3 I3 108.86(5) 81_545 29_545 ?
I3 Cu3 I3 108.86(5) . 29_545 ?
O1 Cu4 O1 168.4(6) 69_556 71_654 ?
O1 Cu4 O1 89.41(6) 69_556 . ?
O1 Cu4 O1 89.41(7) 71_654 . ?
O1 Cu4 O1 89.41(6) 69_556 3_756 ?
O1 Cu4 O1 89.41(6) 71_654 3_756 ?
O1 Cu4 O1 168.4(6) . 3_756 ?
O1 Cu4 O3 95.8(3) 69_556 . ?
O1 Cu4 O3 95.8(3) 71_654 . ?
O1 Cu4 O3 95.8(3) . . ?
O1 Cu4 O3 95.8(3) 3_756 . ?
O1 Cu4 Cu5 84.2(3) 69_556 . ?
O1 Cu4 Cu5 84.2(3) 71_654 . ?
O1 Cu4 Cu5 84.2(3) . . ?
O1 Cu4 Cu5 84.2(3) 3_756 . ?
O3 Cu4 Cu5 180.000(1) . . ?
O2 Cu5 O2 89.49(6) 71_654 . ?
O2 Cu5 O2 89.49(5) 71_654 3_756 ?
O2 Cu5 O2 169.1(6) . 3_756 ?
O2 Cu5 O2 169.1(6) 71_654 69_556 ?
O2 Cu5 O2 89.49(5) . 69_556 ?
O2 Cu5 O2 89.49(6) 3_756 69_556 ?
O2 Cu5 O4 95.4(3) 71_654 . ?
O2 Cu5 O4 95.4(3) . . ?
O2 Cu5 O4 95.4(3) 3_756 . ?
O2 Cu5 O4 95.4(3) 69_556 . ?
O2 Cu5 Cu4 84.6(3) 71_654 . ?
O2 Cu5 Cu4 84.6(3) . . ?
O2 Cu5 Cu4 84.6(3) 3_756 . ?
O2 Cu5 Cu4 84.6(3) 69_556 . ?
O4 Cu5 Cu4 180.000(1) . . ?
C14 O1 Cu4 122.6(9) . . ?
C14 O2 Cu5 122.9(9) . . ?
C1 N1 C1 109.8(7) 29_545 . ?
C1 N1 C1 109.8(7) 29_545 81_545 ?
C1 N1 C1 109.8(7) . 81_545 ?
C1 N1 Cu1 109.2(7) 29_545 . ?
C1 N1 Cu1 109.2(7) . . ?
C1 N1 Cu1 109.2(7) 81_545 . ?
C2 N2 C2 106.5(7) 29_545 . ?
C2 N2 C2 106.5(7) 29_545 81_545 ?
C2 N2 C2 106.5(7) . 81_545 ?
C2 N2 Cu3 112.3(6) 29_545 . ?
C2 N2 Cu3 112.3(6) . . ?
C2 N2 Cu3 112.3(6) 81_545 . ?
C7 N3 C3 120.4(14) . . ?
C7 N3 Cu2 127.9(13) . . ?
C3 N3 Cu2 111.7(11) . . ?
N1 C1 C2 107.2(10) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 114.3(10) . . ?
N2 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 N3 114.0(18) . . ?
C4 C3 H3 123.0 . . ?
N3 C3 H3 123.0 . . ?
C5 C4 C3 119.7(18) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 115.5(13) . . ?
C6 C5 C8 129.3(16) . . ?
C4 C5 C8 114.9(17) . . ?
C5 C6 C7 121.7(18) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
N3 C7 C6 123.8(18) . . ?
N3 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C9 C8 C13 116.8(15) . . ?
C9 C8 C5 119.9(15) . . ?
C13 C8 C5 123.3(17) . . ?
C8 C9 C10 121.9(17) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 113.1(16) . . ?
C11 C10 H10 123.5 . . ?
C9 C10 H10 123.5 . . ?
C10 C11 C12 124.2(14) . . ?
C10 C11 C14 117.1(17) . . ?
C12 C11 C14 118.6(16) . . ?
C13 C12 C11 114.3(15) . . ?
C13 C12 H12 122.9 . . ?
C11 C12 H12 122.9 . . ?
C12 C13 C8 128.9(16) . . ?
C12 C13 H13 115.5 . . ?
C8 C13 H13 115.5 . . ?
O2 C14 O1 124.9(12) . . ?
O2 C14 C11 116.4(16) . . ?
O1 C14 C11 118.7(16) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.221
