# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_LJF01
_audit_block_doi                 10.5517/ccdc.csd.cc217h5z
_database_code_depnum_ccdc_archive 'CCDC 1884030'
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-02-28 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         'C54 H30 Cu4 I4 N6'
_chemical_formula_sum            'C61 H38 Cu4 I4 N6'
_chemical_formula_weight         1616.73

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   24.539(7)
_cell_length_b                   13.947(4)
_cell_length_c                   36.450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12475(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    563
_cell_measurement_theta_min      1.12
_cell_measurement_theta_max      28.48

_exptl_crystal_description       Angular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             6192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0402
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    3.366
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  1
_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  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135688
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.117
_diffrn_reflns_theta_max         28.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15032
_reflns_number_gt                11354
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1502P)²+852.8746P] 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         15032
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1127
_refine_ls_wR_factor_ref         0.3695
_refine_ls_wR_factor_gt          0.3530
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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_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 0.56470(5) 0.87483(9) 0.00939(3) 0.0320(3) Uani 1 1 d . . . . .
I2 I 0.38485(5) 0.84897(11) 0.02093(3) 0.0393(3) Uani 1 1 d . . . . .
I3 I 1.14521(5) 0.88426(9) 0.04676(3) 0.0318(3) Uani 1 1 d . . . . .
I4 I 1.11085(5) 0.92833(9) 0.16675(3) 0.0351(3) Uani 1 1 d . . . . .
Cu1 Cu 0.48000(10) 0.84203(18) 0.04780(6) 0.0361(5) Uani 1 1 d . . . . .
Cu2 Cu 0.46579(9) 0.93374(19) -0.01396(6) 0.0350(5) Uani 1 1 d . . . . .
Cu3 Cu 1.09439(9) 0.81513(17) 0.10784(6) 0.0314(5) Uani 1 1 d . . . . .
Cu4 Cu 0.88158(8) 0.50216(17) 0.39971(6) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.4698(5) 0.9272(11) -0.0699(3) 0.026(3) Uani 1 1 d . . . . .
N2 N -0.0433(6) 0.9467(10) -0.0820(4) 0.028(3) Uani 1 1 d . . . . .
N3 N 0.1351(5) 0.8103(10) -0.3810(3) 0.024(3) Uani 1 1 d . . . . .
N7 N 0.8290(5) 0.6167(10) 0.3957(4) 0.026(3) Uani 1 1 d . . . . .
N8 N 0.4894(6) 0.8137(11) 0.1015(4) 0.029(3) Uani 1 1 d . . . . .
N9 N 1.0110(6) 0.8156(11) 0.0991(4) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.5171(7) 0.9422(13) -0.0874(5) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.5489 0.9465 -0.0736 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5205(7) 0.9515(13) -0.1250(4) 0.027(3) Uani 1 1 d . . . . .
H2 H 0.5541 0.9616 -0.1362 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4735(7) 0.9457(12) -0.1461(4) 0.026(3) Uani 1 1 d . . . . .
H3 H 0.4750 0.9509 -0.1715 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4243(6) 0.9318(11) -0.1281(4) 0.021(3) Uani 1 1 d . . . . .
C5 C 0.4247(7) 0.9202(13) -0.0900(4) 0.029(3) Uani 1 1 d . . . . .
H5 H 0.3920 0.9070 -0.0782 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3716(7) 0.9286(13) -0.1463(4) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.3293(7) 0.9256(13) -0.1611(4) 0.028(3) Uani 1 1 d . . . . .
C8 C 0.2757(6) 0.9257(11) -0.1765(4) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.2310(7) 0.9215(12) -0.1521(4) 0.027(3) Uani 1 1 d . . . . .
H9 H 0.2375 0.9199 -0.1270 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1785(7) 0.9196(11) -0.1646(4) 0.024(3) Uani 1 1 d . . . . .
C11 C 0.1686(7) 0.9226(13) -0.2026(5) 0.029(3) Uani 1 1 d . . . . .
H11 H 0.1330 0.9219 -0.2114 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2127(7) 0.9265(11) -0.2276(4) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.2652(6) 0.9295(11) -0.2138(4) 0.022(3) Uani 1 1 d . . . . .
H13 H 0.2943 0.9341 -0.2300 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2009(6) 0.9266(13) -0.2658(4) 0.027(3) Uani 1 1 d . . . . .
C15 C 0.1909(7) 0.9257(12) -0.2980(5) 0.029(3) Uani 1 1 d . . . . .
C16 C 0.1773(7) 0.9117(12) -0.3369(5) 0.028(3) Uani 1 1 d . . . . .
C17 C 0.1937(9) 0.9755(14) -0.3637(5) 0.038(4) Uani 1 1 d . . . . .
H17 H 0.2143 1.0296 -0.3581 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1777(8) 0.9546(14) -0.4002(5) 0.036(4) Uani 1 1 d . . . . .
H18 H 0.1854 0.9973 -0.4191 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1508(7) 0.8709(13) -0.4071(4) 0.030(4) Uani 1 1 d . . . . .
H19 H 0.1430 0.8556 -0.4314 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1490(6) 0.8305(12) -0.3461(4) 0.025(3) Uani 1 1 d . . . . .
H20 H 0.1389 0.7879 -0.3276 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1333(7) 0.9190(14) -0.1400(5) 0.034(4) Uani 1 1 d . . . . .
C22 C 0.0961(7) 0.9170(14) -0.1174(5) 0.032(4) Uani 1 1 d . . . . .
C23 C 0.0531(7) 0.9192(13) -0.0923(5) 0.031(3) Uani 1 1 d . . . . .
C24 C 0.0004(7) 0.9425(11) -0.1048(5) 0.027(3) Uani 1 1 d . . . . .
H24 H -0.0047 0.9556 -0.1295 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0597(8) 0.8974(16) -0.0559(6) 0.041(4) Uani 1 1 d . . . . .
H25 H 0.0936 0.8798 -0.0468 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0140(8) 0.9023(18) -0.0326(5) 0.045(5) Uani 1 1 d . . . . .
H26 H 0.0172 0.8903 -0.0076 0.054 Uiso 1 1 calc R U . . .
C27 C -0.0350(7) 0.9252(14) -0.0476(5) 0.033(4) Uani 1 1 d . . . . .
H27 H -0.0651 0.9255 -0.0321 0.040 Uiso 1 1 calc R U . . .
C55 C 0.8067(7) 0.6546(14) 0.4262(5) 0.032(4) Uani 1 1 d . . . . .
H55 H 0.8139 0.6264 0.4488 0.038 Uiso 1 1 calc R U . . .
C56 C 0.7729(7) 0.7352(14) 0.4248(4) 0.031(4) Uani 1 1 d . . . . .
H56 H 0.7583 0.7607 0.4462 0.037 Uiso 1 1 calc R U . . .
C57 C 0.7612(7) 0.7768(13) 0.3911(5) 0.029(3) Uani 1 1 d . . . . .
H57 H 0.7382 0.8297 0.3896 0.035 Uiso 1 1 calc R U . . .
C58 C 0.7842(6) 0.7387(11) 0.3600(5) 0.025(3) Uani 1 1 d . . . . .
C59 C 0.8174(6) 0.6577(13) 0.3645(5) 0.030(3) Uani 1 1 d . . . . .
H59 H 0.8323 0.6308 0.3434 0.036 Uiso 1 1 calc R U . . .
C60 C 0.7745(6) 0.7741(12) 0.3233(4) 0.027(3) Uani 1 1 d . . . . .
C61 C 0.7660(7) 0.7979(13) 0.2924(5) 0.031(4) Uani 1 1 d . . . . .
C62 C 0.7572(7) 0.8164(11) 0.2533(5) 0.027(3) Uani 1 1 d . . . . .
C63 C 0.7050(7) 0.8178(12) 0.2393(5) 0.028(3) Uani 1 1 d . . . . .
H63 H 0.6751 0.8135 0.2549 0.033 Uiso 1 1 calc R U . . .
C64 C 0.6975(6) 0.8258(13) 0.2015(4) 0.027(3) Uani 1 1 d . . . . .
C65 C 0.7425(7) 0.8317(11) 0.1788(4) 0.026(3) Uani 1 1 d . . . . .
H65 H 0.7376 0.8354 0.1535 0.031 Uiso 1 1 calc R U . . .
C66 C 0.7943(7) 0.8323(12) 0.1929(5) 0.032(4) Uani 1 1 d . . . . .
C67 C 0.8019(6) 0.8252(13) 0.2301(5) 0.028(3) Uani 1 1 d . . . . .
H67 H 0.8370 0.8262 0.2397 0.033 Uiso 1 1 calc R U . . .
C68 C 0.6429(7) 0.8201(13) 0.1859(5) 0.032(4) Uani 1 1 d . . . . .
C69 C 0.5990(7) 0.8110(15) 0.1723(4) 0.033(4) Uani 1 1 d . . . . .
C70 C 0.5458(7) 0.8028(13) 0.1550(4) 0.028(3) Uani 1 1 d . . . . .
C71 C 0.5385(7) 0.8199(13) 0.1182(5) 0.030(3) Uani 1 1 d . . . . .
H71 H 0.5688 0.8365 0.1042 0.036 Uiso 1 1 calc R U . . .
C72 C 0.5019(8) 0.773(2) 0.1756(5) 0.053(7) Uani 1 1 d . . . . .
H72 H 0.5061 0.7571 0.2003 0.064 Uiso 1 1 calc R U . . .
C73 C 0.4495(7) 0.766(2) 0.1583(5) 0.049(6) Uani 1 1 d . . . . .
H73 H 0.4188 0.7477 0.1715 0.058 Uiso 1 1 calc R U . . .
C74 C 0.4463(7) 0.7870(16) 0.1218(5) 0.038(4) Uani 1 1 d . . . . .
H74 H 0.4125 0.7827 0.1104 0.045 Uiso 1 1 calc R U . . .
C75 C 0.8412(7) 0.8357(13) 0.1681(5) 0.031(4) Uani 1 1 d . . . . .
C76 C 0.8782(7) 0.8355(12) 0.1476(4) 0.028(3) Uani 1 1 d . . . . .
C77 C 0.9183(7) 0.8318(12) 0.1183(5) 0.027(3) Uani 1 1 d . . . . .
C78 C 0.9739(7) 0.8239(13) 0.1256(4) 0.028(3) Uani 1 1 d . . . . .
H78 H 0.9856 0.8245 0.1499 0.033 Uiso 1 1 calc R U . . .
C79 C 0.9009(8) 0.8330(15) 0.0824(5) 0.038(4) Uani 1 1 d . . . . .
H79 H 0.8640 0.8391 0.0771 0.045 Uiso 1 1 calc R U . . .
C80 C 0.9384(8) 0.8252(16) 0.0542(5) 0.039(4) Uani 1 1 d . . . . .
H80 H 0.9275 0.8254 0.0298 0.047 Uiso 1 1 calc R U . . .
C81 C 0.9942(7) 0.8168(12) 0.0642(4) 0.025(3) Uani 1 1 d . . . . .
H81 H 1.0201 0.8120 0.0457 0.030 Uiso 1 1 calc R U . . .
C110 C 0.9854(14) 0.054(2) 0.2555(8) 0.071(9) Uani 1 1 d . . . . .
C111 C 1.0445(14) 0.069(3) 0.2493(8) 0.081(10) Uani 1 1 d . . . . .
H111 H 1.0644 0.0224 0.2369 0.097 Uiso 1 1 calc R U . . .
C112 C 1.0691(13) 0.145(3) 0.2606(8) 0.077(10) Uani 1 1 d . . . . .
H112 H 1.1066 0.1500 0.2576 0.093 Uiso 1 1 calc R U . . .
C113 C 1.0409(11) 0.221(2) 0.2774(6) 0.059(7) Uani 1 1 d . . . . .
H113 H 1.0587 0.2755 0.2862 0.071 Uiso 1 1 calc R U . . .
C114 C 0.9824(9) 0.2099(18) 0.2803(6) 0.052(6) Uani 1 1 d . . . . .
H114 H 0.9615 0.2596 0.2899 0.062 Uiso 1 1 calc R U . . .
C115 C 0.9574(9) 0.1278(18) 0.2691(6) 0.049(5) Uani 1 1 d . . . . .
H115 H 0.9197 0.1232 0.2710 0.059 Uiso 1 1 calc R U . . .
C109 C 0.957(2) -0.038(2) 0.2429(13) 0.14(2) Uani 1 1 d . . . . .
H10A H 0.9361 -0.0646 0.2629 0.210 Uiso 1 1 calc R U . . .
H10B H 0.9834 -0.0841 0.2349 0.210 Uiso 1 1 calc R U . . .
H10C H 0.9326 -0.0236 0.2229 0.210 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 Cu1 2.547(3) . ?
I1 Cu2 2.700(3) . ?
I1 Cu2 2.778(3) 5_675 ?
I2 Cu1 2.534(3) . ?
I2 Cu2 2.638(3) . ?
I3 Cu4 2.635(3) 4_755 ?
I3 Cu3 2.728(2) . ?
I4 Cu4 2.639(2) 4_755 ?
I4 Cu3 2.696(3) . ?
Cu1 N8 2.011(14) . ?
Cu1 Cu2 2.612(3) . ?
Cu2 N1 2.043(12) . ?
Cu2 Cu2 2.696(5) 5_675 ?
Cu2 I1 2.778(3) 5_675 ?
Cu3 N3 2.055(14) 8_676 ?
Cu3 N9 2.070(14) . ?
Cu3 Cu4 2.688(3) 4_755 ?
Cu4 N7 2.059(14) . ?
Cu4 N2 2.085(14) 8_676 ?
Cu4 I3 2.635(3) 4_745 ?
Cu4 I4 2.639(2) 4_745 ?
Cu4 Cu3 2.688(3) 4_745 ?
N1 C5 1.33(2) . ?
N1 C1 1.34(2) . ?
N2 C27 1.31(2) . ?
N2 C24 1.36(2) . ?
N2 Cu4 2.085(14) 8_475 ?
N3 C19 1.33(2) . ?
N3 C20 1.35(2) . ?
N3 Cu3 2.055(14) 8_475 ?
N7 C59 1.31(2) . ?
N7 C55 1.35(2) . ?
N8 C74 1.34(2) . ?
N8 C71 1.35(2) . ?
N9 C78 1.33(2) . ?
N9 C81 1.337(19) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.39(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(2) . ?
C4 C6 1.46(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.17(2) . ?
C7 C8 1.43(2) . ?
C8 C13 1.38(2) . ?
C8 C9 1.41(2) . ?
C9 C10 1.37(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.41(2) . ?
C10 C21 1.42(2) . ?
C11 C12 1.41(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(2) . ?
C12 C14 1.42(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.20(2) . ?
C15 C16 1.47(2) . ?
C16 C20 1.37(2) . ?
C16 C17 1.38(3) . ?
C17 C18 1.42(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.37(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.23(3) . ?
C22 C23 1.40(2) . ?
C23 C25 1.37(3) . ?
C23 C24 1.41(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.41(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.36(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C55 C56 1.40(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.39(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.37(2) . ?
C57 H57 0.9300 . ?
C58 C59 1.40(2) . ?
C58 C60 1.45(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.19(2) . ?
C61 C62 1.46(2) . ?
C62 C63 1.38(2) . ?
C62 C67 1.39(2) . ?
C63 C64 1.39(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.38(2) . ?
C64 C68 1.46(2) . ?
C65 C66 1.37(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.37(3) . ?
C66 C75 1.46(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.19(3) . ?
C69 C70 1.45(2) . ?
C70 C71 1.37(2) . ?
C70 C72 1.38(3) . ?
C71 H71 0.9300 . ?
C72 C73 1.44(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.36(2) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.18(3) . ?
C76 C77 1.45(2) . ?
C77 C79 1.38(2) . ?
C77 C78 1.39(2) . ?
C78 H78 0.9300 . ?
C79 C80 1.38(3) . ?
C79 H79 0.9300 . ?
C80 C81 1.42(2) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C110 C115 1.34(3) . ?
C110 C111 1.48(5) . ?
C110 C109 1.53(4) . ?
C111 C112 1.29(5) . ?
C111 H111 0.9300 . ?
C112 C113 1.41(4) . ?
C112 H112 0.9300 . ?
C113 C114 1.45(3) . ?
C113 H113 0.9300 . ?
C114 C115 1.36(3) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C109 H10A 0.9600 . ?
C109 H10B 0.9600 . ?
C109 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 59.63(7) . . ?
Cu1 I1 Cu2 85.40(8) . 5_675 ?
Cu2 I1 Cu2 58.96(9) . 5_675 ?
Cu1 I2 Cu2 60.64(8) . . ?
Cu4 I3 Cu3 60.14(7) 4_755 . ?
Cu4 I4 Cu3 60.51(7) 4_755 . ?
N8 Cu1 I2 119.3(4) . . ?
N8 Cu1 I1 118.5(4) . . ?
I2 Cu1 I1 122.18(9) . . ?
N8 Cu1 Cu2 161.9(4) . . ?
I2 Cu1 Cu2 61.66(8) . . ?
I1 Cu1 Cu2 63.09(8) . . ?
N1 Cu2 Cu1 146.2(4) . . ?
N1 Cu2 I2 119.8(4) . . ?
Cu1 Cu2 I2 57.70(8) . . ?
N1 Cu2 Cu2 112.2(4) . 5_675 ?
Cu1 Cu2 Cu2 85.83(11) . 5_675 ?
I2 Cu2 Cu2 126.44(13) . 5_675 ?
N1 Cu2 I1 104.9(4) . . ?
Cu1 Cu2 I1 57.28(7) . . ?
I2 Cu2 I1 112.86(9) . . ?
Cu2 Cu2 I1 61.96(9) 5_675 . ?
N1 Cu2 I1 96.7(4) . 5_675 ?
Cu1 Cu2 I1 117.06(10) . 5_675 ?
I2 Cu2 I1 101.48(9) . 5_675 ?
Cu2 Cu2 I1 59.08(10) 5_675 5_675 ?
I1 Cu2 I1 121.04(9) . 5_675 ?
N3 Cu3 N9 120.9(6) 8_676 . ?
N3 Cu3 Cu4 137.7(4) 8_676 4_755 ?
N9 Cu3 Cu4 101.4(4) . 4_755 ?
N3 Cu3 I4 105.6(4) 8_676 . ?
N9 Cu3 I4 105.6(4) . . ?
Cu4 Cu3 I4 58.70(7) 4_755 . ?
N3 Cu3 I3 103.8(4) 8_676 . ?
N9 Cu3 I3 109.0(4) . . ?
Cu4 Cu3 I3 58.21(7) 4_755 . ?
I4 Cu3 I3 112.00(9) . . ?
N7 Cu4 N2 108.1(6) . 8_676 ?
N7 Cu4 I3 112.3(4) . 4_745 ?
N2 Cu4 I3 101.3(4) 8_676 4_745 ?
N7 Cu4 I4 106.4(4) . 4_745 ?
N2 Cu4 I4 111.4(4) 8_676 4_745 ?
I3 Cu4 I4 116.99(10) 4_745 4_745 ?
N7 Cu4 Cu3 152.0(4) . 4_745 ?
N2 Cu4 Cu3 99.8(4) 8_676 4_745 ?
I3 Cu4 Cu3 61.65(7) 4_745 4_745 ?
I4 Cu4 Cu3 60.79(7) 4_745 4_745 ?
C5 N1 C1 118.0(13) . . ?
C5 N1 Cu2 120.8(11) . . ?
C1 N1 Cu2 120.6(11) . . ?
C27 N2 C24 117.0(15) . . ?
C27 N2 Cu4 121.6(12) . 8_475 ?
C24 N2 Cu4 121.1(11) . 8_475 ?
C19 N3 C20 118.1(14) . . ?
C19 N3 Cu3 122.7(11) . 8_475 ?
C20 N3 Cu3 119.1(11) . 8_475 ?
C59 N7 C55 117.4(15) . . ?
C59 N7 Cu4 122.5(12) . . ?
C55 N7 Cu4 120.1(11) . . ?
C74 N8 C71 118.1(14) . . ?
C74 N8 Cu1 120.0(12) . . ?
C71 N8 Cu1 121.9(12) . . ?
C78 N9 C81 118.5(14) . . ?
C78 N9 Cu3 124.3(11) . . ?
C81 N9 Cu3 116.8(11) . . ?
N1 C1 C2 122.7(15) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.7(15) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 117.9(14) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 118.7(14) . . ?
C3 C4 C6 124.2(13) . . ?
C5 C4 C6 117.1(14) . . ?
N1 C5 C4 122.9(15) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C4 180(2) . . ?
C6 C7 C8 175.1(19) . . ?
C13 C8 C9 118.4(14) . . ?
C13 C8 C7 123.8(15) . . ?
C9 C8 C7 117.8(14) . . ?
C10 C9 C8 121.6(14) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.2(15) . . ?
C9 C10 C21 121.6(15) . . ?
C11 C10 C21 119.1(15) . . ?
C10 C11 C12 120.2(15) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 118.7(14) . . ?
C13 C12 C14 122.9(15) . . ?
C11 C12 C14 118.3(15) . . ?
C8 C13 C12 121.8(15) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C12 179(2) . . ?
C14 C15 C16 172.8(19) . . ?
C20 C16 C17 120.4(16) . . ?
C20 C16 C15 117.4(16) . . ?
C17 C16 C15 122.1(16) . . ?
C16 C17 C18 116.8(17) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 H17 121.6 . . ?
C19 C18 C17 119.0(16) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N3 C19 C18 123.4(15) . . ?
N3 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
N3 C20 C16 122.1(15) . . ?
N3 C20 H20 119.0 . . ?
C16 C20 H20 119.0 . . ?
C22 C21 C10 177(2) . . ?
C21 C22 C23 177(2) . . ?
C25 C23 C22 122.7(17) . . ?
C25 C23 C24 118.1(17) . . ?
C22 C23 C24 119.2(16) . . ?
N2 C24 C23 122.6(15) . . ?
N2 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C23 C25 C26 118.7(17) . . ?
C23 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 118.2(16) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N2 C27 C26 125.4(16) . . ?
N2 C27 H27 117.3 . . ?
C26 C27 H27 117.3 . . ?
N7 C55 C56 121.7(15) . . ?
N7 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C57 C56 C55 119.5(15) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C56 118.9(16) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C59 117.0(16) . . ?
C57 C58 C60 124.3(15) . . ?
C59 C58 C60 118.6(16) . . ?
N7 C59 C58 125.5(17) . . ?
N7 C59 H59 117.3 . . ?
C58 C59 H59 117.3 . . ?
C61 C60 C58 176.2(18) . . ?
C60 C61 C62 174(2) . . ?
C63 C62 C67 120.3(15) . . ?
C63 C62 C61 120.0(15) . . ?
C67 C62 C61 119.5(15) . . ?
C62 C63 C64 119.4(15) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 119.3(15) . . ?
C65 C64 C68 120.2(15) . . ?
C63 C64 C68 120.3(15) . . ?
C66 C65 C64 121.2(15) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C67 119.7(16) . . ?
C65 C66 C75 120.0(17) . . ?
C67 C66 C75 120.3(16) . . ?
C66 C67 C62 120.1(15) . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C69 C68 C64 177(2) . . ?
C68 C69 C70 178(2) . . ?
C71 C70 C72 119.0(15) . . ?
C71 C70 C69 121.6(16) . . ?
C72 C70 C69 119.3(15) . . ?
N8 C71 C70 122.9(15) . . ?
N8 C71 H71 118.6 . . ?
C70 C71 H71 118.6 . . ?
C70 C72 C73 118.6(15) . . ?
C70 C72 H72 120.7 . . ?
C73 C72 H72 120.7 . . ?
C74 C73 C72 117.8(16) . . ?
C74 C73 H73 121.1 . . ?
C72 C73 H73 121.1 . . ?
N8 C74 C73 123.4(16) . . ?
N8 C74 H74 118.3 . . ?
C73 C74 H74 118.3 . . ?
C76 C75 C66 177.6(19) . . ?
C75 C76 C77 171.9(18) . . ?
C79 C77 C78 119.0(16) . . ?
C79 C77 C76 119.2(16) . . ?
C78 C77 C76 121.8(15) . . ?
N9 C78 C77 122.6(14) . . ?
N9 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
C77 C79 C80 119.9(17) . . ?
C77 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C81 117.2(16) . . ?
C79 C80 H80 121.4 . . ?
C81 C80 H80 121.4 . . ?
N9 C81 C80 122.8(15) . . ?
N9 C81 H81 118.6 . . ?
C80 C81 H81 118.6 . . ?
C115 C110 C111 117(3) . . ?
C115 C110 C109 121(3) . . ?
C111 C110 C109 122(3) . . ?
C112 C111 C110 122(2) . . ?
C112 C111 H111 119.1 . . ?
C110 C111 H111 119.1 . . ?
C111 C112 C113 122(3) . . ?
C111 C112 H112 119.0 . . ?
C113 C112 H112 119.0 . . ?
C112 C113 C114 116(3) . . ?
C112 C113 H113 122.1 . . ?
C114 C113 H113 122.1 . . ?
C115 C114 C113 121(2) . . ?
C115 C114 H114 119.4 . . ?
C113 C114 H114 119.4 . . ?
C110 C115 C114 122(2) . . ?
C110 C115 H115 119.0 . . ?
C114 C115 H115 119.0 . . ?
C110 C109 H10A 109.5 . . ?
C110 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C110 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1(3) . . . . ?
Cu2 N1 C1 C2 -170.9(13) . . . . ?
N1 C1 C2 C3 0(3) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C3 C4 C6 177.1(16) . . . . ?
C1 N1 C5 C4 -3(3) . . . . ?
Cu2 N1 C5 C4 168.8(13) . . . . ?
C3 C4 C5 N1 4(3) . . . . ?
C6 C4 C5 N1 -176.0(16) . . . . ?
C13 C8 C9 C10 1(2) . . . . ?
C7 C8 C9 C10 -178.9(16) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C8 C9 C10 C21 -177.6(16) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C21 C10 C11 C12 177.9(16) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C10 C11 C12 C14 178.2(16) . . . . ?
C9 C8 C13 C12 -2(2) . . . . ?
C7 C8 C13 C12 178.0(15) . . . . ?
C11 C12 C13 C8 2(2) . . . . ?
C14 C12 C13 C8 -177.5(16) . . . . ?
C20 C16 C17 C18 3(3) . . . . ?
C15 C16 C17 C18 -179.4(17) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
C20 N3 C19 C18 -3(3) . . . . ?
Cu3 N3 C19 C18 179.8(14) 8_475 . . . ?
C17 C18 C19 N3 5(3) . . . . ?
C19 N3 C20 C16 1(2) . . . . ?
Cu3 N3 C20 C16 178.4(12) 8_475 . . . ?
C17 C16 C20 N3 -1(3) . . . . ?
C15 C16 C20 N3 -179.2(14) . . . . ?
C27 N2 C24 C23 -2(2) . . . . ?
Cu4 N2 C24 C23 172.4(13) 8_475 . . . ?
C25 C23 C24 N2 2(3) . . . . ?
C22 C23 C24 N2 -179.5(16) . . . . ?
C22 C23 C25 C26 179(2) . . . . ?
C24 C23 C25 C26 -2(3) . . . . ?
C23 C25 C26 C27 2(3) . . . . ?
C24 N2 C27 C26 2(3) . . . . ?
Cu4 N2 C27 C26 -171.8(18) 8_475 . . . ?
C25 C26 C27 N2 -3(4) . . . . ?
C59 N7 C55 C56 -1(2) . . . . ?
Cu4 N7 C55 C56 176.9(13) . . . . ?
N7 C55 C56 C57 1(3) . . . . ?
C55 C56 C57 C58 -1(3) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
C56 C57 C58 C60 178.7(15) . . . . ?
C55 N7 C59 C58 1(2) . . . . ?
Cu4 N7 C59 C58 -176.6(12) . . . . ?
C57 C58 C59 N7 -1(2) . . . . ?
C60 C58 C59 N7 -178.8(15) . . . . ?
C67 C62 C63 C64 2(2) . . . . ?
C61 C62 C63 C64 -173.6(16) . . . . ?
C62 C63 C64 C65 0(3) . . . . ?
C62 C63 C64 C68 175.3(16) . . . . ?
C63 C64 C65 C66 -2(3) . . . . ?
C68 C64 C65 C66 -176.6(16) . . . . ?
C64 C65 C66 C67 1(3) . . . . ?
C64 C65 C66 C75 178.2(16) . . . . ?
C65 C66 C67 C62 1(3) . . . . ?
C75 C66 C67 C62 -176.3(16) . . . . ?
C63 C62 C67 C66 -2(3) . . . . ?
C61 C62 C67 C66 173.1(16) . . . . ?
C74 N8 C71 C70 -2(3) . . . . ?
Cu1 N8 C71 C70 178.6(14) . . . . ?
C72 C70 C71 N8 4(3) . . . . ?
C69 C70 C71 N8 -179.4(17) . . . . ?
C71 C70 C72 C73 -4(4) . . . . ?
C69 C70 C72 C73 179(2) . . . . ?
C70 C72 C73 C74 2(4) . . . . ?
C71 N8 C74 C73 0(3) . . . . ?
Cu1 N8 C74 C73 179.4(19) . . . . ?
C72 C73 C74 N8 0(4) . . . . ?
C81 N9 C78 C77 1(3) . . . . ?
Cu3 N9 C78 C77 174.7(13) . . . . ?
C79 C77 C78 N9 -1(3) . . . . ?
C76 C77 C78 N9 176.6(16) . . . . ?
C78 C77 C79 C80 1(3) . . . . ?
C76 C77 C79 C80 -177.1(18) . . . . ?
C77 C79 C80 C81 0(3) . . . . ?
C78 N9 C81 C80 -1(3) . . . . ?
Cu3 N9 C81 C80 -174.7(15) . . . . ?
C79 C80 C81 N9 0(3) . . . . ?
C115 C110 C111 C112 9(4) . . . . ?
C109 C110 C111 C112 -178(3) . . . . ?
C110 C111 C112 C113 -4(5) . . . . ?
C111 C112 C113 C114 -2(4) . . . . ?
C112 C113 C114 C115 4(3) . . . . ?
C111 C110 C115 C114 -7(4) . . . . ?
C109 C110 C115 C114 -180(3) . . . . ?
C113 C114 C115 C110 1(4) . . . . ?

_refine_diff_density_max         4.164
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.486

####################################################################### 
# 
# 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_ljf05a
_audit_block_doi                 10.5517/ccdc.csd.cc217h71
_database_code_depnum_ccdc_archive 'CCDC 1884032'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng and Jun-Fu Lin'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-02-28 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         'C27 H15 Cu2 I2 N3, C6 H6'
_chemical_formula_sum            'C33 H21 Cu2 I2 N3'
_chemical_formula_weight         840.41

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.0295(11)
_cell_length_b                   10.7980(12)
_cell_length_c                   16.3919(17)
_cell_angle_alpha                98.307(2)
_cell_angle_beta                 98.761(2)
_cell_angle_gamma                116.814(2)
_cell_volume                     1519.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    761
_cell_measurement_theta_min      1.295
_cell_measurement_theta_max      28.347

_exptl_crystal_description       cloumn
_exptl_crystal_colour            red
_exptl_crystal_density_meas      1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1276
_exptl_crystal_size_mid          0.0693
_exptl_crystal_size_min          0.0614
_exptl_absorpt_coefficient_mu    3.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_T_max  0.9965
_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  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17692
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.295
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7077
_reflns_number_gt                5736
_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)+(0.0459P)²+0.0884P] 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         7077
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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_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 1.22817(3) 0.64947(3) 0.09882(2) 0.02985(9) Uani 1 1 d . . . . .
I2 I 0.94216(3) 0.79120(3) -0.05095(2) 0.02505(8) Uani 1 1 d . . . . .
Cu1 Cu 0.95030(6) 0.59170(6) 0.02498(3) 0.02900(14) Uani 1 1 d . . . . .
Cu2 Cu 0.81380(6) 0.94429(6) 0.01657(3) 0.03028(14) Uani 1 1 d . . . . .
N1 N 0.8257(4) 0.5595(4) 0.1156(2) 0.0266(8) Uani 1 1 d . . . . .
N2 N 0.2005(4) 0.0959(4) 0.8669(2) 0.0237(7) Uani 1 1 d . . . . .
N3 N -0.6261(4) 0.0918(4) 0.0689(2) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.8804(5) 0.5530(5) 0.1939(3) 0.0281(10) Uani 1 1 d . . . . .
H1 H 0.9829 0.5743 0.2094 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7930(5) 0.5164(5) 0.2527(3) 0.0307(10) Uani 1 1 d . . . . .
H2 H 0.8368 0.5148 0.3065 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6397(5) 0.4821(5) 0.2305(3) 0.0283(10) Uani 1 1 d . . . . .
C4 C 0.5818(5) 0.4897(5) 0.1497(3) 0.0358(11) Uani 1 1 d . . . . .
H4 H 0.4794 0.4678 0.1324 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6779(5) 0.5298(5) 0.0956(3) 0.0362(11) Uani 1 1 d . . . . .
H5 H 0.6382 0.5367 0.0424 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5387(5) 0.4368(5) 0.2858(3) 0.0313(10) Uani 1 1 d . . . . .
C7 C 0.4438(5) 0.3943(5) 0.3256(3) 0.0297(10) Uani 1 1 d . . . . .
C8 C 0.3158(5) 0.3375(5) 0.3628(3) 0.0255(9) Uani 1 1 d . . . . .
C9 C 0.3285(5) 0.3057(5) 0.4421(3) 0.0279(10) Uani 1 1 d . . . . .
H9 H 0.4231 0.3221 0.4731 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1989(5) 0.2492(4) 0.4748(2) 0.0242(9) Uani 1 1 d . . . . .
C11 C 0.2067(5) 0.2137(5) 0.5561(3) 0.0273(9) Uani 1 1 d . . . . .
C12 C 0.2048(5) 0.1825(5) 0.6229(3) 0.0276(9) Uani 1 1 d . . . . .
C13 C 0.2028(5) 0.1500(4) 0.7047(3) 0.0252(9) Uani 1 1 d . . . . .
C14 C 0.3344(5) 0.1695(5) 0.7590(3) 0.0335(11) Uani 1 1 d . . . . .
H14 H 0.4267 0.2018 0.7424 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3273(5) 0.1404(5) 0.8382(3) 0.0313(10) Uani 1 1 d . . . . .
H15 H 0.4165 0.1528 0.8735 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0735(5) 0.0769(5) 0.8136(3) 0.0329(11) Uani 1 1 d . . . . .
H16 H -0.0170 0.0455 0.8319 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0697(5) 0.1012(5) 0.7337(3) 0.0329(11) Uani 1 1 d . . . . .
H17 H -0.0220 0.0850 0.6990 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0570(5) 0.2240(4) 0.4279(3) 0.0262(9) Uani 1 1 d . . . . .
H18 H -0.0290 0.1875 0.4502 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0434(5) 0.2528(4) 0.3482(3) 0.0254(9) Uani 1 1 d . . . . .
C20 C 0.1731(5) 0.3091(5) 0.3157(3) 0.0270(9) Uani 1 1 d . . . . .
H20 H 0.1643 0.3278 0.2621 0.032 Uiso 1 1 calc R U . . .
C21 C -0.1034(5) 0.2217(5) 0.2970(3) 0.0274(9) Uani 1 1 d . . . . .
C22 C -0.2219(5) 0.1923(5) 0.2504(3) 0.0295(10) Uani 1 1 d . . . . .
C23 C -0.3599(5) 0.1566(4) 0.1896(3) 0.0272(9) Uani 1 1 d . . . . .
C24 C -0.3531(5) 0.1827(5) 0.1105(3) 0.0301(10) Uani 1 1 d . . . . .
H24 H -0.2595 0.2215 0.0953 0.036 Uiso 1 1 calc R U . . .
C25 C -0.4863(5) 0.1508(5) 0.0543(3) 0.0330(11) Uani 1 1 d . . . . .
H25 H -0.4785 0.1720 0.0016 0.040 Uiso 1 1 calc R U . . .
C26 C -0.6317(5) 0.0638(6) 0.1449(3) 0.0400(12) Uani 1 1 d . . . . .
H26 H -0.7275 0.0203 0.1573 0.048 Uiso 1 1 calc R U . . .
C27 C -0.5023(5) 0.0960(6) 0.2071(3) 0.0421(13) Uani 1 1 d . . . . .
H27 H -0.5120 0.0768 0.2600 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2627(7) 0.6863(7) 0.3693(4) 0.0665(18) Uani 1 1 d . . . . .
H28 H 0.2490 0.6173 0.3230 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2705(7) 0.6598(7) 0.4489(4) 0.0651(17) Uani 1 1 d . . . . .
H29 H 0.2604 0.5723 0.4559 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2925(7) 0.7589(8) 0.5164(5) 0.072(2) Uani 1 1 d . . . . .
H30 H 0.2985 0.7404 0.5701 0.087 Uiso 1 1 calc R U . . .
C31 C 0.2750(7) 0.8141(8) 0.3579(5) 0.077(2) Uani 1 1 d . . . . .
H31 H 0.2682 0.8313 0.3039 0.093 Uiso 1 1 calc R U . . .
C32 C 0.3061(7) 0.8862(10) 0.5065(6) 0.091(3) Uani 1 1 d . . . . .
H32 H 0.3214 0.9542 0.5539 0.109 Uiso 1 1 calc R U . . .
C33 C 0.2977(7) 0.9175(7) 0.4276(7) 0.085(3) Uani 1 1 d . . . . .
H33 H 0.3069 1.0051 0.4214 0.102 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 Cu1 2.6090(6) . ?
I1 Cu1 2.6954(6) 2_765 ?
I2 Cu1 2.6643(6) . ?
I2 Cu2 2.6970(7) 2_775 ?
I2 Cu2 2.7277(7) . ?
Cu1 N1 2.052(3) . ?
Cu1 Cu1 2.6735(11) 2_765 ?
Cu1 I1 2.6954(6) 2_765 ?
Cu2 N3 2.008(3) 2_565 ?
Cu2 N2 2.031(3) 2_666 ?
Cu2 I2 2.6970(7) 2_775 ?
N1 C1 1.341(5) . ?
N1 C5 1.343(5) . ?
N2 C15 1.328(5) . ?
N2 C16 1.342(5) . ?
N2 Cu2 2.031(3) 2_666 ?
N3 C26 1.328(6) . ?
N3 C25 1.330(5) . ?
N3 Cu2 2.008(3) 2_565 ?
C1 C2 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(6) . ?
C3 C6 1.431(6) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.193(6) . ?
C7 C8 1.426(6) . ?
C8 C20 1.391(6) . ?
C8 C9 1.394(6) . ?
C9 C10 1.393(5) . ?
C9 H9 0.9300 . ?
C10 C18 1.395(6) . ?
C10 C11 1.440(5) . ?
C11 C12 1.192(6) . ?
C12 C13 1.436(6) . ?
C13 C17 1.384(6) . ?
C13 C14 1.384(6) . ?
C14 C15 1.385(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.372(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(6) . ?
C19 C21 1.443(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.188(6) . ?
C22 C23 1.429(6) . ?
C23 C24 1.372(6) . ?
C23 C27 1.373(6) . ?
C24 C25 1.367(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C31 1.372(9) . ?
C28 C29 1.374(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.336(9) . ?
C29 H29 0.9300 . ?
C30 C32 1.356(11) . ?
C30 H30 0.9300 . ?
C31 C33 1.388(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(11) . ?
C32 H32 0.9300 . ?
C33 H33 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 Cu1 60.51(2) . 2_765 ?
Cu1 I2 Cu2 121.81(2) . 2_775 ?
Cu1 I2 Cu2 117.207(19) . . ?
Cu2 I2 Cu2 81.13(2) 2_775 . ?
N1 Cu1 I1 107.23(10) . . ?
N1 Cu1 I2 111.88(10) . . ?
I1 Cu1 I2 113.73(2) . . ?
N1 Cu1 Cu1 119.85(10) . 2_765 ?
I1 Cu1 Cu1 61.35(2) . 2_765 ?
I2 Cu1 Cu1 127.06(3) . 2_765 ?
N1 Cu1 I1 101.95(10) . 2_765 ?
I1 Cu1 I1 119.49(2) . 2_765 ?
I2 Cu1 I1 102.02(2) . 2_765 ?
Cu1 Cu1 I1 58.15(2) 2_765 2_765 ?
N3 Cu2 N2 120.86(14) 2_565 2_666 ?
N3 Cu2 I2 115.84(10) 2_565 2_775 ?
N2 Cu2 I2 103.75(10) 2_666 2_775 ?
N3 Cu2 I2 109.70(10) 2_565 . ?
N2 Cu2 I2 105.16(10) 2_666 . ?
I2 Cu2 I2 98.87(2) 2_775 . ?
C1 N1 C5 116.6(4) . . ?
C1 N1 Cu1 122.8(3) . . ?
C5 N1 Cu1 120.3(3) . . ?
C15 N2 C16 116.3(3) . . ?
C15 N2 Cu2 125.1(3) . 2_666 ?
C16 N2 Cu2 118.6(3) . 2_666 ?
C26 N3 C25 115.3(4) . . ?
C26 N3 Cu2 122.5(3) . 2_565 ?
C25 N3 Cu2 122.1(3) . 2_565 ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C6 123.1(4) . . ?
C4 C3 C6 119.2(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C3 174.1(5) . . ?
C6 C7 C8 172.5(5) . . ?
C20 C8 C9 119.9(4) . . ?
C20 C8 C7 117.7(4) . . ?
C9 C8 C7 122.4(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C18 119.9(4) . . ?
C9 C10 C11 121.5(4) . . ?
C18 C10 C11 118.6(4) . . ?
C12 C11 C10 176.3(5) . . ?
C11 C12 C13 177.8(5) . . ?
C17 C13 C14 117.1(4) . . ?
C17 C13 C12 121.3(4) . . ?
C14 C13 C12 121.6(4) . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 123.8(4) . . ?
N2 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N2 C16 C17 123.7(4) . . ?
N2 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C13 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C13 C17 H17 120.2 . . ?
C19 C18 C10 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C10 C18 H18 119.8 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 C21 121.4(4) . . ?
C20 C19 C21 119.1(4) . . ?
C19 C20 C8 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C8 C20 H20 119.7 . . ?
C22 C21 C19 175.6(5) . . ?
C21 C22 C23 176.2(5) . . ?
C24 C23 C27 117.5(4) . . ?
C24 C23 C22 120.1(4) . . ?
C27 C23 C22 122.4(4) . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N3 C25 C24 125.2(4) . . ?
N3 C25 H25 117.4 . . ?
C24 C25 H25 117.4 . . ?
N3 C26 C27 123.6(4) . . ?
N3 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C23 C27 C26 119.4(4) . . ?
C23 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C31 C28 C29 120.3(7) . . ?
C31 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.5(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C32 120.0(8) . . ?
C29 C30 H30 120.0 . . ?
C32 C30 H30 120.0 . . ?
C28 C31 C33 119.5(8) . . ?
C28 C31 H31 120.2 . . ?
C33 C31 H31 120.2 . . ?
C30 C32 C33 121.7(7) . . ?
C30 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C31 117.9(7) . . ?
C32 C33 H33 121.0 . . ?
C31 C33 H33 121.0 . . ?

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
C5 N1 C1 C2 0.8(7) . . . . ?
Cu1 N1 C1 C2 -172.8(3) . . . . ?
N1 C1 C2 C3 1.0(7) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C1 C2 C3 C6 177.1(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C6 C3 C4 C5 -178.4(4) . . . . ?
C1 N1 C5 C4 -2.1(7) . . . . ?
Cu1 N1 C5 C4 171.7(4) . . . . ?
C3 C4 C5 N1 1.6(8) . . . . ?
C20 C8 C9 C10 -1.8(7) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C8 C9 C10 C18 0.4(6) . . . . ?
C8 C9 C10 C11 179.4(4) . . . . ?
C17 C13 C14 C15 -0.2(7) . . . . ?
C12 C13 C14 C15 178.1(4) . . . . ?
C16 N2 C15 C14 1.1(7) . . . . ?
Cu2 N2 C15 C14 -178.8(4) 2_666 . . . ?
C13 C14 C15 N2 -0.9(8) . . . . ?
C15 N2 C16 C17 -0.2(7) . . . . ?
Cu2 N2 C16 C17 179.7(4) 2_666 . . . ?
N2 C16 C17 C13 -0.9(8) . . . . ?
C14 C13 C17 C16 1.1(7) . . . . ?
C12 C13 C17 C16 -177.3(5) . . . . ?
C9 C10 C18 C19 0.9(7) . . . . ?
C11 C10 C18 C19 -178.2(4) . . . . ?
C10 C18 C19 C20 -0.8(7) . . . . ?
C10 C18 C19 C21 177.2(4) . . . . ?
C18 C19 C20 C8 -0.6(7) . . . . ?
C21 C19 C20 C8 -178.7(4) . . . . ?
C9 C8 C20 C19 1.9(7) . . . . ?
C7 C8 C20 C19 179.6(4) . . . . ?
C27 C23 C24 C25 1.5(7) . . . . ?
C22 C23 C24 C25 -178.4(4) . . . . ?
C26 N3 C25 C24 0.3(7) . . . . ?
Cu2 N3 C25 C24 177.7(4) 2_565 . . . ?
C23 C24 C25 N3 -1.8(8) . . . . ?
C25 N3 C26 C27 1.6(7) . . . . ?
Cu2 N3 C26 C27 -175.8(4) 2_565 . . . ?
C24 C23 C27 C26 0.2(7) . . . . ?
C22 C23 C27 C26 -179.9(5) . . . . ?
N3 C26 C27 C23 -1.9(8) . . . . ?
C31 C28 C29 C30 -1.0(11) . . . . ?
C28 C29 C30 C32 0.5(10) . . . . ?
C29 C28 C31 C33 0.9(10) . . . . ?
C29 C30 C32 C33 0.0(11) . . . . ?
C30 C32 C33 C31 -0.1(10) . . . . ?
C28 C31 C33 C32 -0.4(10) . . . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.264

####################################################################### 
# 
# 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 
# 
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# Please retain this information to preserve the provenance of 
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#######################################################################

data_ljf04
_audit_block_doi                 10.5517/ccdc.csd.cc217h60
_database_code_depnum_ccdc_archive 'CCDC 1884031'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng and Jun-Fu Lin'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-02-28 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         'C27 H15 Cu I N3, C6 H6'
_chemical_formula_sum            'C33 H21 Cu I N3'
_chemical_formula_weight         649.98

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.8980(10)
_cell_length_b                   9.9893(10)
_cell_length_c                   15.3085(15)
_cell_angle_alpha                107.079(2)
_cell_angle_beta                 98.609(2)
_cell_angle_gamma                98.887(2)
_cell_volume                     1398.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    709
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      28.26

_exptl_crystal_description       Equant
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0807
_exptl_crystal_size_mid          0.0727
_exptl_crystal_size_min          0.0683
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_T_max  0.9965
_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  'Bruker Smart Apex'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16341
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.422
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6507
_reflns_number_gt                5620
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0573P)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         6507
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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 -0.12440(2) -0.36843(2) 0.09341(2) 0.02377(8) Uani 1 1 d . . . . .
Cu1 Cu 0.08831(4) -0.38326(4) 0.00470(3) 0.02316(10) Uani 1 1 d . . . . .
N1 N 0.2671(3) -0.2721(3) 0.10273(18) 0.0233(6) Uani 1 1 d . . . . .
N2 N 1.0504(3) -0.2726(3) 0.91223(18) 0.0227(6) Uani 1 1 d . . . . .
N3 N 1.5813(3) 0.7914(4) 0.5337(3) 0.0480(9) Uani 1 1 d . . . . .
C1 C 0.2576(3) -0.1953(4) 0.1889(2) 0.0301(8) Uani 1 1 d . . . . .
H1 H 0.1691 -0.1962 0.2026 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3709(3) -0.1154(4) 0.2578(2) 0.0296(7) Uani 1 1 d . . . . .
H2 H 0.3586 -0.0633 0.3163 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5040(3) -0.1134(3) 0.2392(2) 0.0241(7) Uani 1 1 d . . . . .
C4 C 0.5160(3) -0.1918(4) 0.1510(2) 0.0270(7) Uani 1 1 d . . . . .
H4 H 0.6036 -0.1929 0.1359 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3956(3) -0.2689(3) 0.0849(2) 0.0263(7) Uani 1 1 d . . . . .
H5 H 0.4049 -0.3207 0.0256 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6233(3) -0.0322(4) 0.3121(2) 0.0258(7) Uani 1 1 d . . . . .
C7 C 0.7153(3) 0.0344(3) 0.3774(2) 0.0236(7) Uani 1 1 d . . . . .
C8 C 0.8263(3) 0.1039(3) 0.4586(2) 0.0196(6) Uani 1 1 d . . . . .
C9 C 0.8367(3) 0.0442(3) 0.5304(2) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.7706 -0.0354 0.5267 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9467(3) 0.1045(3) 0.6079(2) 0.0187(6) Uani 1 1 d . . . . .
C11 C 1.0453(3) 0.2247(3) 0.6143(2) 0.0202(6) Uani 1 1 d . . . . .
H11 H 1.1175 0.2657 0.6666 0.024 Uiso 1 1 calc R U . . .
C12 C 1.0350(3) 0.2833(3) 0.5417(2) 0.0199(6) Uani 1 1 d . . . . .
C13 C 0.9251(3) 0.2230(3) 0.4643(2) 0.0204(6) Uani 1 1 d . . . . .
H13 H 0.9178 0.2625 0.4162 0.025 Uiso 1 1 calc R U . . .
C14 C 1.1430(3) 0.3996(3) 0.5432(2) 0.0234(7) Uani 1 1 d . . . . .
C15 C 1.2363(3) 0.4883(3) 0.5403(2) 0.0268(7) Uani 1 1 d . . . . .
C16 C 1.3528(3) 0.5911(3) 0.5377(2) 0.0250(7) Uani 1 1 d . . . . .
C17 C 1.4679(4) 0.6444(4) 0.6108(3) 0.0322(8) Uani 1 1 d . . . . .
H17 H 1.4716 0.6139 0.6628 0.039 Uiso 1 1 calc R U . . .
C18 C 1.5773(4) 0.7436(4) 0.6052(3) 0.0425(10) Uani 1 1 d . . . . .
H18 H 1.6533 0.7792 0.6553 0.051 Uiso 1 1 calc R U . . .
C19 C 1.4713(5) 0.7396(5) 0.4640(3) 0.0475(11) Uani 1 1 d . . . . .
H19 H 1.4716 0.7721 0.4130 0.057 Uiso 1 1 calc R U . . .
C20 C 1.3554(4) 0.6399(4) 0.4619(3) 0.0364(8) Uani 1 1 d . . . . .
H20 H 1.2810 0.6065 0.4108 0.044 Uiso 1 1 calc R U . . .
C21 C 0.9622(3) 0.0330(3) 0.6767(2) 0.0224(6) Uani 1 1 d . . . . .
C22 C 0.9751(3) -0.0346(3) 0.7289(2) 0.0253(7) Uani 1 1 d . . . . .
C23 C 0.9984(3) -0.1151(3) 0.7913(2) 0.0233(7) Uani 1 1 d . . . . .
C24 C 0.9515(4) -0.2634(4) 0.7620(2) 0.0303(8) Uani 1 1 d . . . . .
H24 H 0.9013 -0.3124 0.7015 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9804(4) -0.3362(4) 0.8237(2) 0.0301(8) Uani 1 1 d . . . . .
H25 H 0.9496 -0.4352 0.8028 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0943(4) -0.1302(4) 0.9397(2) 0.0296(7) Uani 1 1 d . . . . .
H26 H 1.1430 -0.0837 1.0009 0.036 Uiso 1 1 calc R U . . .
C27 C 1.0716(4) -0.0487(4) 0.8825(2) 0.0299(8) Uani 1 1 d . . . . .
H27 H 1.1051 0.0499 0.9049 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5934(5) 0.6172(5) 0.8682(3) 0.0498(11) Uani 1 1 d . . . . .
H28 H 0.6530 0.5555 0.8739 0.060 Uiso 1 1 calc R U . . .
C29 C 0.4527(5) 0.5634(5) 0.8344(3) 0.0488(11) Uani 1 1 d . . . . .
H29 H 0.4166 0.4656 0.8173 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3656(5) 0.6561(6) 0.8260(3) 0.0520(12) Uani 1 1 d . . . . .
H30 H 0.2700 0.6206 0.8038 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4187(5) 0.8000(5) 0.8503(3) 0.0515(11) Uani 1 1 d . . . . .
H31 H 0.3596 0.8619 0.8440 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5588(5) 0.8521(5) 0.8839(4) 0.0544(12) Uani 1 1 d . . . . .
H32 H 0.5950 0.9499 0.9004 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6464(5) 0.7618(5) 0.8935(3) 0.0556(12) Uani 1 1 d . . . . .
H33 H 0.7416 0.7981 0.9170 0.067 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 Cu1 2.6042(5) 2_545 ?
I1 Cu1 2.6708(5) . ?
Cu1 N1 2.058(3) . ?
Cu1 N2 2.063(3) 1_454 ?
Cu1 I1 2.6042(5) 2_545 ?
Cu1 Cu1 2.6428(8) 2_545 ?
N1 C5 1.338(4) . ?
N1 C1 1.342(4) . ?
N2 C26 1.338(4) . ?
N2 C25 1.341(4) . ?
N2 Cu1 2.063(3) 1_656 ?
N3 C18 1.319(5) . ?
N3 C19 1.321(6) . ?
C1 C2 1.372(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 C6 1.441(4) . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.192(4) . ?
C7 C8 1.443(4) . ?
C8 C13 1.391(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.395(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(4) . ?
C10 C21 1.440(4) . ?
C11 C12 1.399(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(4) . ?
C12 C14 1.444(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.192(4) . ?
C15 C16 1.434(4) . ?
C16 C17 1.384(5) . ?
C16 C20 1.386(5) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.193(4) . ?
C22 C23 1.433(4) . ?
C23 C27 1.386(5) . ?
C23 C24 1.395(5) . ?
C24 C25 1.375(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.373(6) . ?
C28 C33 1.374(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.366(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(6) . ?
C32 H32 0.9300 . ?
C33 H33 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 Cu1 60.117(15) 2_545 . ?
N1 Cu1 N2 108.76(10) . 1_454 ?
N1 Cu1 I1 110.28(8) . 2_545 ?
N2 Cu1 I1 106.30(8) 1_454 2_545 ?
N1 Cu1 Cu1 129.45(8) . 2_545 ?
N2 Cu1 Cu1 121.60(8) 1_454 2_545 ?
I1 Cu1 Cu1 61.191(16) 2_545 2_545 ?
N1 Cu1 I1 106.90(8) . . ?
N2 Cu1 I1 104.17(7) 1_454 . ?
I1 Cu1 I1 119.883(15) 2_545 . ?
Cu1 Cu1 I1 58.692(16) 2_545 . ?
C5 N1 C1 116.8(3) . . ?
C5 N1 Cu1 123.3(2) . . ?
C1 N1 Cu1 119.8(2) . . ?
C26 N2 C25 116.6(3) . . ?
C26 N2 Cu1 120.3(2) . 1_656 ?
C25 N2 Cu1 123.1(2) . 1_656 ?
C18 N3 C19 116.3(3) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 C6 122.8(3) . . ?
C2 C3 C6 119.2(3) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 174.7(3) . . ?
C6 C7 C8 175.1(3) . . ?
C13 C8 C9 120.2(3) . . ?
C13 C8 C7 121.6(3) . . ?
C9 C8 C7 118.1(3) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 C21 121.0(3) . . ?
C9 C10 C21 118.4(3) . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 C14 119.6(3) . . ?
C11 C12 C14 120.4(3) . . ?
C8 C13 C12 120.2(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C12 175.2(4) . . ?
C14 C15 C16 177.4(4) . . ?
C17 C16 C20 117.4(3) . . ?
C17 C16 C15 121.0(3) . . ?
C20 C16 C15 121.6(3) . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N3 C18 C17 124.5(4) . . ?
N3 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
N3 C19 C20 124.3(4) . . ?
N3 C19 H19 117.9 . . ?
C20 C19 H19 117.9 . . ?
C16 C20 C19 118.6(4) . . ?
C16 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C10 175.4(3) . . ?
C21 C22 C23 177.0(3) . . ?
C27 C23 C24 117.4(3) . . ?
C27 C23 C22 121.2(3) . . ?
C24 C23 C22 121.4(3) . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N2 C25 C24 123.7(3) . . ?
N2 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
N2 C26 C27 123.7(3) . . ?
N2 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C26 C27 C23 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C23 C27 H27 120.3 . . ?
C29 C28 C33 120.3(4) . . ?
C29 C28 H28 119.9 . . ?
C33 C28 H28 119.9 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?

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
C5 N1 C1 C2 0.1(5) . . . . ?
Cu1 N1 C1 C2 -178.4(3) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C3 C6 -178.6(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C6 C3 C4 C5 179.1(3) . . . . ?
C1 N1 C5 C4 0.5(5) . . . . ?
Cu1 N1 C5 C4 178.9(2) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C21 -174.3(3) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C21 C10 C11 C12 173.6(3) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C10 C11 C12 C14 -174.4(3) . . . . ?
C9 C8 C13 C12 0.0(4) . . . . ?
C7 C8 C13 C12 -176.8(3) . . . . ?
C11 C12 C13 C8 -0.6(4) . . . . ?
C14 C12 C13 C8 175.0(3) . . . . ?
C20 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C17 C18 -179.7(3) . . . . ?
C19 N3 C18 C17 0.5(6) . . . . ?
C16 C17 C18 N3 -0.8(6) . . . . ?
C18 N3 C19 C20 -0.3(6) . . . . ?
C17 C16 C20 C19 -0.8(5) . . . . ?
C15 C16 C20 C19 179.9(4) . . . . ?
N3 C19 C20 C16 0.5(6) . . . . ?
C27 C23 C24 C25 -0.5(5) . . . . ?
C22 C23 C24 C25 177.9(3) . . . . ?
C26 N2 C25 C24 -0.7(5) . . . . ?
Cu1 N2 C25 C24 178.4(3) 1_656 . . . ?
C23 C24 C25 N2 1.0(6) . . . . ?
C25 N2 C26 C27 -0.1(5) . . . . ?
Cu1 N2 C26 C27 -179.2(3) 1_656 . . . ?
N2 C26 C27 C23 0.5(6) . . . . ?
C24 C23 C27 C26 -0.2(5) . . . . ?
C22 C23 C27 C26 -178.6(3) . . . . ?
C33 C28 C29 C30 0.1(7) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C28 0.7(8) . . . . ?
C29 C28 C33 C32 -0.8(7) . . . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.207

####################################################################### 
# 
# 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_ljf06-sr_sq
_audit_block_doi                 10.5517/ccdc.csd.cc217h93
_database_code_depnum_ccdc_archive 'CCDC 1884034'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng and Jun-Fu Lin'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-02-28 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         'C54 H30 Cu3 I3 N6'
_chemical_formula_sum            'C54 H36 Cu3 I3 N6'
_chemical_formula_weight         1340.21

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.599(3)
_cell_length_b                   24.880(4)
_cell_length_c                   14.068(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.22
_cell_angle_gamma                90
_cell_volume                     6026.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    650
_cell_measurement_theta_min      1.18
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0644
_exptl_crystal_size_mid          0.0581
_exptl_crystal_size_min          0.0347
_exptl_absorpt_coefficient_mu    2.621
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30512
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.183
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10564
_reflns_number_gt                7696
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep-3
_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)+(0.0748P)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         10564
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_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
N5 N 0.8657(3) 0.9897(2) 0.7799(5) 0.0426(16) Uani 1 1 d . . . . .
I1 I 0.08425(2) 0.66050(2) 0.06366(3) 0.02609(13) Uani 1 1 d . . . . .
I2 I 0.33224(2) 0.62021(2) 0.17511(4) 0.03152(14) Uani 1 1 d . . . . .
I3 I 1.01629(3) 0.90975(2) 1.01169(4) 0.04453(17) Uani 1 1 d . . . . .
Cu1 Cu 0.19581(4) 0.60815(3) 0.02156(7) 0.0277(2) Uani 1 1 d . . . . .
Cu2 Cu 0.20446(4) 0.62011(3) 0.21624(6) 0.0278(2) Uani 1 1 d . . . . .
Cu3 Cu 0.92731(5) 0.99395(3) 0.95078(8) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.8256(3) 0.4727(2) 0.9899(4) 0.0226(12) Uani 1 1 d . . . . .
N2 N 0.1997(3) 0.64991(19) 0.8996(4) 0.0227(12) Uani 1 1 d . . . . .
N3 N 0.8209(3) 0.9853(2) 0.9643(5) 0.0328(14) Uani 1 1 d . . . . .
N4 N 0.2333(3) 0.6622(2) 0.3526(4) 0.0255(12) Uani 1 1 d . . . . .
N6 N 0.8388(3) 0.45171(19) 0.7523(4) 0.0224(12) Uani 1 1 d . . . . .
C1 C 0.8995(4) 0.4891(3) 1.0205(5) 0.0295(16) Uani 1 1 d . . . . .
H1 H 0.9395 0.4630 1.0458 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9207(4) 0.5425(3) 1.0171(6) 0.0333(17) Uani 1 1 d . . . . .
H2 H 0.9737 0.5524 1.0377 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8621(4) 0.5810(3) 0.9827(5) 0.0295(16) Uani 1 1 d . . . . .
H3 H 0.8745 0.6177 0.9785 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7857(4) 0.5650(3) 0.9548(5) 0.0270(15) Uani 1 1 d . . . . .
C5 C 0.7700(4) 0.5106(2) 0.9575(5) 0.0244(15) Uani 1 1 d . . . . .
H5 H 0.7173 0.4995 0.9352 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7253(4) 0.6047(3) 0.9269(5) 0.0267(15) Uani 1 1 d . . . . .
C7 C 0.6803(4) 0.6409(3) 0.9101(5) 0.0287(15) Uani 1 1 d . . . . .
C8 C 0.6281(4) 0.6864(3) 0.8944(5) 0.0244(15) Uani 1 1 d . . . . .
C9 C 0.5479(4) 0.6786(3) 0.8681(5) 0.0262(15) Uani 1 1 d . . . . .
H9 H 0.5269 0.6434 0.8597 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4999(3) 0.7233(2) 0.8546(5) 0.0223(14) Uani 1 1 d . . . . .
C11 C 0.5303(3) 0.7750(2) 0.8644(5) 0.0225(14) Uani 1 1 d . . . . .
H11 H 0.4967 0.8052 0.8529 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6101(3) 0.7826(2) 0.8913(5) 0.0227(14) Uani 1 1 d . . . . .
C13 C 0.6584(4) 0.7386(2) 0.9051(5) 0.0244(15) Uani 1 1 d . . . . .
H13 H 0.7124 0.7437 0.9220 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6427(3) 0.8360(3) 0.9055(5) 0.0289(16) Uani 1 1 d . . . . .
C15 C 0.6736(4) 0.8798(3) 0.9218(5) 0.0287(16) Uani 1 1 d . . . . .
C16 C 0.7082(4) 0.9316(3) 0.9411(5) 0.0273(15) Uani 1 1 d . . . . .
C17 C 0.6694(4) 0.9766(3) 0.9533(6) 0.0357(18) Uani 1 1 d . . . . .
H17 H 0.6171 0.9739 0.9480 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7068(4) 1.0251(3) 0.9730(6) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.6810 1.0562 0.9835 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7820(4) 1.0288(3) 0.9775(6) 0.0351(17) Uani 1 1 d . . . . .
H19 H 0.8072 1.0628 0.9902 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7846(4) 0.9381(3) 0.9484(5) 0.0310(16) Uani 1 1 d . . . . .
H20 H 0.8122 0.9072 0.9417 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4193(4) 0.7150(2) 0.8346(5) 0.0251(15) Uani 1 1 d . . . . .
C22 C 0.3535(4) 0.7069(2) 0.8225(5) 0.0257(15) Uani 1 1 d . . . . .
C23 C 0.2759(3) 0.6953(2) 0.8175(5) 0.0231(14) Uani 1 1 d . . . . .
C24 C 0.2086(4) 0.7152(3) 0.7430(5) 0.0299(16) Uani 1 1 d . . . . .
H24 H 0.2109 0.7381 0.6903 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1372(4) 0.7008(3) 0.7468(5) 0.0314(17) Uani 1 1 d . . . . .
H25 H 0.0900 0.7132 0.6958 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1361(3) 0.6689(2) 0.8245(5) 0.0264(15) Uani 1 1 d . . . . .
H26 H 0.0870 0.6594 0.8258 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2687(3) 0.6632(2) 0.8949(5) 0.0224(14) Uani 1 1 d . . . . .
H27 H 0.3148 0.6500 0.9469 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1809(4) 0.6838(3) 0.3837(5) 0.0292(16) Uani 1 1 d . . . . .
H28 H 0.1274 0.6788 0.3429 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2010(4) 0.7133(3) 0.4728(6) 0.0331(17) Uani 1 1 d . . . . .
H29 H 0.1616 0.7280 0.4926 0.040 Uiso 1 1 calc R U . . .
C30 C 0.2793(4) 0.7217(3) 0.5342(5) 0.0286(16) Uani 1 1 d . . . . .
H30 H 0.2942 0.7424 0.5954 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3340(3) 0.6988(2) 0.5023(5) 0.0249(15) Uani 1 1 d . . . . .
C32 C 0.3090(4) 0.6696(2) 0.4116(5) 0.0248(15) Uani 1 1 d . . . . .
H32 H 0.3470 0.6542 0.3898 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4167(4) 0.7055(3) 0.5558(5) 0.0251(15) Uani 1 1 d . . . . .
C34 C 0.4855(4) 0.7105(2) 0.5897(5) 0.0269(15) Uani 1 1 d . . . . .
C35 C 0.5688(3) 0.7178(3) 0.6267(5) 0.0250(15) Uani 1 1 d . . . . .
C36 C 0.6176(4) 0.6732(2) 0.6461(5) 0.0250(15) Uani 1 1 d . . . . .
H36 H 0.5969 0.6379 0.6391 0.030 Uiso 1 1 calc R U . . .
C37 C 0.6979(4) 0.6813(3) 0.6763(5) 0.0268(15) Uani 1 1 d . . . . .
C38 C 0.7283(3) 0.7331(2) 0.6882(5) 0.0213(14) Uani 1 1 d . . . . .
H38 H 0.7828 0.7382 0.7098 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6797(3) 0.7771(2) 0.6687(5) 0.0236(14) Uani 1 1 d . . . . .
C40 C 0.5989(3) 0.7694(2) 0.6373(5) 0.0223(14) Uani 1 1 d . . . . .
H40 H 0.5651 0.7995 0.6235 0.027 Uiso 1 1 calc R U . . .
C41 C 0.7089(4) 0.8304(3) 0.6767(5) 0.0279(16) Uani 1 1 d . . . . .
C42 C 0.7318(4) 0.8758(3) 0.6820(5) 0.0283(16) Uani 1 1 d . . . . .
C43 C 0.7595(4) 0.9294(3) 0.6948(5) 0.0298(16) Uani 1 1 d . . . . .
C44 C 0.8371(4) 0.9404(3) 0.7552(6) 0.0406(19) Uani 1 1 d . . . . .
H44 H 0.8715 0.9109 0.7801 0.049 Uiso 1 1 calc R U . . .
C45 C 0.8180(4) 1.0315(3) 0.7415(6) 0.0362(18) Uani 1 1 d . . . . .
H45 H 0.8378 1.0670 0.7576 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7400(5) 1.0243(3) 0.6784(7) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.7078 1.0545 0.6506 0.059 Uiso 1 1 calc R U . . .
C47 C 0.7101(4) 0.9735(3) 0.6568(6) 0.0414(19) Uani 1 1 d . . . . .
H47 H 0.6566 0.9682 0.6165 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7471(4) 0.6349(3) 0.6936(5) 0.0278(16) Uani 1 1 d . . . . .
C49 C 0.7857(4) 0.5949(3) 0.7072(5) 0.0295(16) Uani 1 1 d . . . . .
C50 C 0.8303(3) 0.5465(3) 0.7188(5) 0.0260(15) Uani 1 1 d . . . . .
C51 C 0.8007(4) 0.4983(2) 0.7378(5) 0.0247(15) Uani 1 1 d . . . . .
H51 H 0.7505 0.4985 0.7406 0.030 Uiso 1 1 calc R U . . .
C52 C 0.9084(4) 0.4516(3) 0.7453(5) 0.0281(16) Uani 1 1 d . . . . .
H52 H 0.9358 0.4185 0.7545 0.034 Uiso 1 1 calc R U . . .
C53 C 0.9425(4) 0.4974(3) 0.7254(6) 0.0368(18) Uani 1 1 d . . . . .
H53 H 0.9916 0.4957 0.7193 0.044 Uiso 1 1 calc R U . . .
C54 C 0.9030(4) 0.5461(3) 0.7145(5) 0.0316(17) Uani 1 1 d . . . . .
H54 H 0.9261 0.5785 0.7043 0.038 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
N5 C44 1.331(9) . ?
N5 C45 1.341(9) . ?
N5 Cu3 2.241(7) . ?
I1 Cu2 2.6432(9) . ?
I1 Cu1 2.6985(9) . ?
I2 Cu2 2.6501(10) . ?
I2 Cu1 2.6550(9) . ?
I3 Cu3 2.5883(10) 3_777 ?
I3 Cu3 2.6056(10) . ?
Cu1 N2 2.030(5) 1_554 ?
Cu1 N1 2.046(5) 3_666 ?
Cu1 Cu2 2.6985(13) . ?
Cu2 N4 2.070(5) . ?
Cu2 N6 2.075(5) 3_666 ?
Cu3 N3 2.070(6) . ?
Cu3 Cu3 2.5469(16) 3_777 ?
Cu3 I3 2.5884(10) 3_777 ?
N1 C1 1.340(8) . ?
N1 C5 1.344(8) . ?
N1 Cu1 2.046(5) 3_666 ?
N2 C26 1.339(8) . ?
N2 C27 1.351(7) . ?
N2 Cu1 2.030(5) 1_556 ?
N3 C20 1.330(8) . ?
N3 C19 1.355(8) . ?
N4 C28 1.323(8) . ?
N4 C32 1.350(8) . ?
N6 C51 1.334(7) . ?
N6 C52 1.335(8) . ?
N6 Cu2 2.076(5) 3_666 ?
C1 C2 1.390(9) . ?
C2 C3 1.393(9) . ?
C3 C4 1.382(9) . ?
C4 C5 1.389(8) . ?
C4 C6 1.435(9) . ?
C6 C7 1.190(9) . ?
C7 C8 1.454(9) . ?
C8 C13 1.399(9) . ?
C8 C9 1.407(8) . ?
C9 C10 1.392(8) . ?
C10 C11 1.391(8) . ?
C10 C21 1.433(8) . ?
C11 C12 1.400(8) . ?
C12 C13 1.383(8) . ?
C12 C14 1.441(9) . ?
C14 C15 1.214(9) . ?
C15 C16 1.419(9) . ?
C16 C17 1.377(9) . ?
C16 C20 1.394(8) . ?
C17 C18 1.369(9) . ?
C18 C19 1.380(9) . ?
C21 C22 1.187(8) . ?
C22 C23 1.446(8) . ?
C23 C24 1.385(9) . ?
C23 C27 1.397(9) . ?
C24 C25 1.396(9) . ?
C25 C26 1.357(9) . ?
C28 C29 1.377(9) . ?
C29 C30 1.400(9) . ?
C30 C31 1.382(9) . ?
C31 C32 1.386(9) . ?
C31 C33 1.444(9) . ?
C33 C34 1.191(8) . ?
C34 C35 1.447(8) . ?
C35 C40 1.386(8) . ?
C35 C36 1.393(8) . ?
C36 C37 1.403(8) . ?
C37 C38 1.392(8) . ?
C37 C48 1.436(9) . ?
C38 C39 1.380(8) . ?
C39 C40 1.410(8) . ?
C39 C41 1.421(9) . ?
C41 C42 1.198(8) . ?
C42 C43 1.418(9) . ?
C43 C44 1.397(10) . ?
C43 C47 1.399(10) . ?
C45 C46 1.396(10) . ?
C46 C47 1.367(10) . ?
C48 C49 1.198(9) . ?
C49 C50 1.437(9) . ?
C50 C54 1.377(8) . ?
C50 C51 1.384(9) . ?
C52 C53 1.382(9) . ?
C53 C54 1.395(9) . ?

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
C44 N5 C45 118.1(6) . . ?
C44 N5 Cu3 108.4(5) . . ?
C45 N5 Cu3 112.8(5) . . ?
Cu2 I1 Cu1 60.68(3) . . ?
Cu2 I2 Cu1 61.15(3) . . ?
Cu3 I3 Cu3 58.73(3) 3_777 . ?
N2 Cu1 N1 120.3(2) 1_554 3_666 ?
N2 Cu1 I2 107.51(14) 1_554 . ?
N1 Cu1 I2 105.83(14) 3_666 . ?
N2 Cu1 Cu2 142.53(14) 1_554 . ?
N1 Cu1 Cu2 97.11(15) 3_666 . ?
I2 Cu1 Cu2 59.34(3) . . ?
N2 Cu1 I1 102.40(14) 1_554 . ?
N1 Cu1 I1 110.45(14) 3_666 . ?
I2 Cu1 I1 110.15(3) . . ?
Cu2 Cu1 I1 58.65(3) . . ?
N4 Cu2 N6 102.9(2) . 3_666 ?
N4 Cu2 I1 113.80(15) . . ?
N6 Cu2 I1 102.90(14) 3_666 . ?
N4 Cu2 I2 105.23(14) . . ?
N6 Cu2 I2 119.98(14) 3_666 . ?
I1 Cu2 I2 112.04(3) . . ?
N4 Cu2 Cu1 153.08(15) . . ?
N6 Cu2 Cu1 104.03(15) 3_666 . ?
I1 Cu2 Cu1 60.68(3) . . ?
I2 Cu2 Cu1 59.52(3) . . ?
N3 Cu3 N5 88.6(2) . . ?
N3 Cu3 Cu3 144.83(18) . 3_777 ?
N5 Cu3 Cu3 126.58(17) . 3_777 ?
N3 Cu3 I3 113.94(16) . 3_777 ?
N5 Cu3 I3 105.40(16) . 3_777 ?
Cu3 Cu3 I3 60.98(3) 3_777 3_777 ?
N3 Cu3 I3 113.33(16) . . ?
N5 Cu3 I3 108.58(16) . . ?
Cu3 Cu3 I3 60.30(4) 3_777 . ?
I3 Cu3 I3 121.27(3) 3_777 . ?
C1 N1 C5 117.4(5) . . ?
C1 N1 Cu1 118.0(4) . 3_666 ?
C5 N1 Cu1 124.1(4) . 3_666 ?
C26 N2 C27 116.5(5) . . ?
C26 N2 Cu1 123.0(4) . 1_556 ?
C27 N2 Cu1 120.3(4) . 1_556 ?
C20 N3 C19 117.7(6) . . ?
C20 N3 Cu3 121.3(5) . . ?
C19 N3 Cu3 120.5(4) . . ?
C28 N4 C32 118.0(6) . . ?
C28 N4 Cu2 123.1(4) . . ?
C32 N4 Cu2 118.9(4) . . ?
C51 N6 C52 117.7(5) . . ?
C51 N6 Cu2 123.7(4) . 3_666 ?
C52 N6 Cu2 118.6(4) . 3_666 ?
N1 C1 C2 123.3(6) . . ?
C1 C2 C3 118.3(6) . . ?
C4 C3 C2 119.1(6) . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 C6 119.6(6) . . ?
C5 C4 C6 121.9(6) . . ?
N1 C5 C4 123.4(6) . . ?
C7 C6 C4 173.7(7) . . ?
C6 C7 C8 177.0(8) . . ?
C13 C8 C9 120.0(6) . . ?
C13 C8 C7 119.2(6) . . ?
C9 C8 C7 120.8(6) . . ?
C10 C9 C8 119.1(6) . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 C21 120.5(5) . . ?
C9 C10 C21 118.8(6) . . ?
C10 C11 C12 120.1(6) . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 C14 119.6(6) . . ?
C11 C12 C14 120.7(6) . . ?
C12 C13 C8 120.4(6) . . ?
C15 C14 C12 176.5(7) . . ?
C14 C15 C16 178.8(7) . . ?
C17 C16 C20 117.5(6) . . ?
C17 C16 C15 122.7(6) . . ?
C20 C16 C15 119.8(6) . . ?
C18 C17 C16 119.6(6) . . ?
C17 C18 C19 119.8(7) . . ?
N3 C19 C18 121.7(6) . . ?
N3 C20 C16 123.7(6) . . ?
C22 C21 C10 176.7(7) . . ?
C21 C22 C23 174.8(7) . . ?
C24 C23 C27 117.9(6) . . ?
C24 C23 C22 124.4(6) . . ?
C27 C23 C22 117.6(6) . . ?
C23 C24 C25 118.7(6) . . ?
C26 C25 C24 119.0(6) . . ?
N2 C26 C25 124.4(6) . . ?
N2 C27 C23 123.5(6) . . ?
N4 C28 C29 122.5(6) . . ?
C28 C29 C30 120.1(6) . . ?
C31 C30 C29 117.4(6) . . ?
C30 C31 C32 118.9(6) . . ?
C30 C31 C33 123.6(6) . . ?
C32 C31 C33 117.4(6) . . ?
N4 C32 C31 123.1(6) . . ?
C34 C33 C31 172.8(7) . . ?
C33 C34 C35 177.5(8) . . ?
C40 C35 C36 120.6(6) . . ?
C40 C35 C34 119.3(6) . . ?
C36 C35 C34 120.0(6) . . ?
C35 C36 C37 119.0(6) . . ?
C38 C37 C36 120.4(6) . . ?
C38 C37 C48 121.4(6) . . ?
C36 C37 C48 118.2(6) . . ?
C39 C38 C37 120.3(6) . . ?
C38 C39 C40 119.6(6) . . ?
C38 C39 C41 121.5(6) . . ?
C40 C39 C41 118.8(6) . . ?
C35 C40 C39 119.9(5) . . ?
C42 C41 C39 178.4(7) . . ?
C41 C42 C43 176.4(7) . . ?
C44 C43 C47 117.2(6) . . ?
C44 C43 C42 120.2(6) . . ?
C47 C43 C42 122.3(6) . . ?
N5 C44 C43 123.9(7) . . ?
N5 C45 C46 121.7(7) . . ?
C47 C46 C45 119.9(7) . . ?
C46 C47 C43 119.1(7) . . ?
C49 C48 C37 177.5(7) . . ?
C48 C49 C50 177.5(8) . . ?
C54 C50 C51 118.1(6) . . ?
C54 C50 C49 122.3(6) . . ?
C51 C50 C49 119.6(6) . . ?
N6 C51 C50 123.7(6) . . ?
N6 C52 C53 122.9(6) . . ?
C52 C53 C54 118.5(6) . . ?
C50 C54 C53 119.0(6) . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_ljf01_sq
_audit_block_doi                 10.5517/ccdc.csd.cc217h82
_database_code_depnum_ccdc_archive 'CCDC 1884033'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng and Jun-Fu Lin'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2019-02-28 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         'C54 H30 Cu4 I4 N6'
_chemical_formula_sum            'C54 H30 Cu4 I4 N6'
_chemical_formula_weight         1524.64

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   24.539(7)
_cell_length_b                   13.947(4)
_cell_length_c                   36.450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12475(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    563
_cell_measurement_theta_min      1.12
_cell_measurement_theta_max      28.48

_exptl_crystal_description       Angular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             5792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0402
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    3.360
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  1
_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  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135688
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15032
_reflns_number_gt                11288
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep-3
_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)+(0.1882P)²+131.9889P] 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         15032
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.2909
_refine_ls_wR_factor_gt          0.2772
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_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 0.56472(3) 0.87476(5) 0.00939(2) 0.03175(19) Uani 1 1 d . . . . .
I2 I 0.38483(3) 0.84901(7) 0.02093(2) 0.0391(2) Uani 1 1 d . . . . .
I3 I 1.14518(3) 0.88423(5) 0.04673(2) 0.03166(19) Uani 1 1 d . . . . .
I4 I 1.11087(3) 0.92822(6) 0.16677(2) 0.0349(2) Uani 1 1 d . . . . .
Cu1 Cu 0.48006(6) 0.84200(11) 0.04778(4) 0.0358(3) Uani 1 1 d . . . . .
Cu2 Cu 0.46571(6) 0.93371(12) -0.01393(3) 0.0348(3) Uani 1 1 d . . . . .
Cu3 Cu 1.09442(5) 0.81519(10) 0.10786(3) 0.0316(3) Uani 1 1 d . . . . .
Cu4 Cu 1.11845(5) 1.00228(10) 0.10032(3) 0.0308(3) Uani 1 1 d . . . . .
N1 N 0.4696(3) 0.9274(7) -0.0699(2) 0.0262(17) Uani 1 1 d . . . . .
N2 N -0.0438(4) 0.9464(6) -0.0820(2) 0.0278(17) Uani 1 1 d . . . . .
N3 N 0.1351(3) 0.8092(7) -0.3808(2) 0.0252(17) Uani 1 1 d . . . . .
N7 N 0.8291(4) 0.6165(6) 0.3954(2) 0.0277(17) Uani 1 1 d . . . . .
N8 N 0.4895(4) 0.8137(6) 0.1016(2) 0.0276(17) Uani 1 1 d . . . . .
N9 N 1.0113(3) 0.8154(6) 0.0994(2) 0.0268(17) Uani 1 1 d . . . . .
C1 C 0.5172(4) 0.9434(8) -0.0877(3) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.5489 0.9492 -0.0739 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5205(4) 0.9513(8) -0.1249(3) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.5542 0.9604 -0.1361 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4738(4) 0.9459(7) -0.1462(2) 0.0249(19) Uani 1 1 d . . . . .
H3 H 0.4755 0.9512 -0.1716 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4243(4) 0.9322(7) -0.1283(2) 0.0210(17) Uani 1 1 d . . . . .
C5 C 0.4246(4) 0.9206(8) -0.0898(3) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.3918 0.9077 -0.0779 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3716(4) 0.9291(8) -0.1458(3) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.3289(4) 0.9264(8) -0.1614(3) 0.030(2) Uani 1 1 d . . . . .
C8 C 0.2757(4) 0.9260(7) -0.1765(3) 0.0238(18) Uani 1 1 d . . . . .
C9 C 0.2303(4) 0.9217(8) -0.1517(2) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.2366 0.9204 -0.1266 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1785(4) 0.9194(7) -0.1643(3) 0.0256(19) Uani 1 1 d . . . . .
C11 C 0.1688(4) 0.9224(8) -0.2028(3) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.1331 0.9217 -0.2114 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2120(4) 0.9263(7) -0.2278(3) 0.0239(19) Uani 1 1 d . . . . .
C13 C 0.2656(4) 0.9290(6) -0.2136(2) 0.0208(17) Uani 1 1 d . . . . .
H13 H 0.2948 0.9329 -0.2298 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2005(4) 0.9272(8) -0.2662(3) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.1912(4) 0.9256(7) -0.2984(3) 0.028(2) Uani 1 1 d . . . . .
C16 C 0.1772(4) 0.9115(8) -0.3368(3) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.1939(5) 0.9765(9) -0.3637(3) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.2141 1.0309 -0.3580 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1781(5) 0.9545(8) -0.4001(3) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.1861 0.9967 -0.4191 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1509(5) 0.8706(8) -0.4072(3) 0.030(2) Uani 1 1 d . . . . .
H19 H 0.1429 0.8554 -0.4315 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1490(4) 0.8307(8) -0.3461(3) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.1389 0.7885 -0.3276 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1332(4) 0.9183(8) -0.1398(3) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.0958(4) 0.9173(8) -0.1179(3) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.0526(4) 0.9201(8) -0.0921(3) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.0008(4) 0.9431(7) -0.1046(3) 0.028(2) Uani 1 1 d . . . . .
H24 H -0.0038 0.9569 -0.1293 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0598(5) 0.8979(9) -0.0554(3) 0.038(3) Uani 1 1 d . . . . .
H25 H 0.0938 0.8806 -0.0464 0.046 Uiso 1 1 calc R U . . .
C26 C 0.0145(5) 0.9023(11) -0.0325(3) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.0178 0.8896 -0.0076 0.054 Uiso 1 1 calc R U . . .
C27 C -0.0348(5) 0.9258(9) -0.0474(3) 0.036(2) Uani 1 1 d . . . . .
H27 H -0.0646 0.9274 -0.0317 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4464(4) 0.7884(10) 0.1218(3) 0.037(3) Uani 1 1 d . . . . .
H28 H 0.4124 0.7857 0.1106 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4498(5) 0.7664(13) 0.1583(3) 0.051(4) Uani 1 1 d . . . . .
H29 H 0.4193 0.7467 0.1714 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5026(5) 0.7748(12) 0.1757(3) 0.052(4) Uani 1 1 d . . . . .
H30 H 0.5067 0.7616 0.2005 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5458(4) 0.8021(8) 0.1554(3) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.5388(4) 0.8194(8) 0.1182(3) 0.032(2) Uani 1 1 d . . . . .
H32 H 0.5691 0.8355 0.1042 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5992(4) 0.8113(9) 0.1721(3) 0.033(2) Uani 1 1 d . . . . .
C34 C 0.6425(4) 0.8200(8) 0.1857(3) 0.032(2) Uani 1 1 d . . . . .
C35 C 0.6977(4) 0.8253(8) 0.2011(3) 0.027(2) Uani 1 1 d . . . . .
C36 C 0.7426(4) 0.8321(7) 0.1785(3) 0.0243(19) Uani 1 1 d . . . . .
H36 H 0.7378 0.8365 0.1533 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7944(4) 0.8324(8) 0.1929(3) 0.033(2) Uani 1 1 d . . . . .
C38 C 0.8022(4) 0.8257(7) 0.2297(3) 0.0262(19) Uani 1 1 d . . . . .
H38 H 0.8373 0.8272 0.2392 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7574(4) 0.8167(6) 0.2536(3) 0.0259(19) Uani 1 1 d . . . . .
C40 C 0.7043(4) 0.8185(7) 0.2391(3) 0.027(2) Uani 1 1 d . . . . .
H63 H 0.6741 0.8154 0.2545 0.033 Uiso 1 1 calc R U . . .
C41 C 0.7659(4) 0.7978(8) 0.2924(3) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.7747(4) 0.7742(8) 0.3234(3) 0.029(2) Uani 1 1 d . . . . .
C43 C 0.7847(4) 0.7379(7) 0.3597(3) 0.0259(19) Uani 1 1 d . . . . .
C44 C 0.8171(4) 0.6580(8) 0.3643(3) 0.030(2) Uani 1 1 d . . . . .
H46 H 0.8319 0.6311 0.3432 0.036 Uiso 1 1 calc R U . . .
C45 C 0.8065(4) 0.6542(8) 0.4264(3) 0.031(2) Uani 1 1 d . . . . .
H45 H 0.8135 0.6255 0.4490 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7731(4) 0.7350(9) 0.4248(3) 0.034(2) Uani 1 1 d . . . . .
H44 H 0.7586 0.7609 0.4462 0.040 Uiso 1 1 calc R U . . .
C47 C 0.7617(4) 0.7766(8) 0.3910(3) 0.030(2) Uani 1 1 d . . . . .
H43 H 0.7389 0.8297 0.3895 0.036 Uiso 1 1 calc R U . . .
C48 C 0.8415(4) 0.8359(8) 0.1679(3) 0.029(2) Uani 1 1 d . . . . .
C49 C 0.8777(5) 0.8366(8) 0.1474(3) 0.031(2) Uani 1 1 d . . . . .
C50 C 0.9181(4) 0.8320(7) 0.1185(3) 0.027(2) Uani 1 1 d . . . . .
C51 C 0.9739(4) 0.8240(8) 0.1253(3) 0.029(2) Uani 1 1 d . . . . .
H53 H 0.9854 0.8249 0.1496 0.035 Uiso 1 1 calc R U . . .
C52 C 0.9943(4) 0.8177(7) 0.0641(2) 0.0246(19) Uani 1 1 d . . . . .
H52 H 1.0203 0.8147 0.0456 0.030 Uiso 1 1 calc R U . . .
C53 C 0.9386(5) 0.8244(10) 0.0541(3) 0.042(3) Uani 1 1 d . . . . .
H51 H 0.9279 0.8229 0.0296 0.051 Uiso 1 1 calc R U . . .
C54 C 0.9003(5) 0.8335(9) 0.0824(3) 0.037(2) Uani 1 1 d . . . . .
H50 H 0.8635 0.8405 0.0770 0.045 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 Cu1 2.5460(17) . ?
I1 Cu2 2.7021(17) . ?
I1 Cu2 2.7786(19) 5_675 ?
I2 Cu1 2.5354(17) . ?
I2 Cu2 2.6361(16) . ?
I3 Cu4 2.6374(16) . ?
I3 Cu3 2.7284(16) . ?
I4 Cu4 2.6399(16) . ?
I4 Cu3 2.6942(16) . ?
Cu1 N8 2.013(8) . ?
Cu1 Cu2 2.611(2) . ?
Cu2 N1 2.043(8) . ?
Cu2 Cu2 2.698(3) 5_675 ?
Cu2 I1 2.7786(19) 5_675 ?
Cu3 N3 2.044(9) 8_676 ?
Cu3 N9 2.063(8) . ?
Cu3 Cu4 2.689(2) . ?
Cu4 N7 2.055(9) 4_755 ?
Cu4 N2 2.076(9) 5_675 ?
N1 C5 1.326(12) . ?
N1 C1 1.354(13) . ?
N2 C27 1.313(14) . ?
N2 C24 1.370(14) . ?
N2 Cu4 2.076(9) 5_675 ?
N3 C20 1.342(13) . ?
N3 C19 1.345(13) . ?
N3 Cu3 2.045(9) 8_475 ?
N7 C44 1.306(14) . ?
N7 C45 1.366(13) . ?
N7 Cu4 2.055(8) 4_745 ?
N8 C28 1.338(14) . ?
N8 C32 1.357(14) . ?
N9 C51 1.325(13) . ?
N9 C52 1.352(11) . ?
C1 C2 1.364(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(12) . ?
C4 C6 1.442(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.192(15) . ?
C7 C8 1.416(14) . ?
C8 C13 1.379(13) . ?
C8 C9 1.435(14) . ?
C9 C10 1.352(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.422(13) . ?
C10 C21 1.427(14) . ?
C11 C12 1.400(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.413(13) . ?
C12 C14 1.430(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.195(14) . ?
C15 C16 1.455(14) . ?
C16 C20 1.365(16) . ?
C16 C17 1.397(16) . ?
C17 C18 1.417(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(16) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.218(15) . ?
C22 C23 1.415(15) . ?
C23 C25 1.385(16) . ?
C23 C24 1.387(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(16) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.366(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.449(17) . ?
C29 H29 0.9300 . ?
C30 C31 1.346(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(14) . ?
C31 C33 1.451(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.178(15) . ?
C34 C35 1.470(14) . ?
C35 C36 1.378(14) . ?
C35 C40 1.399(14) . ?
C36 C37 1.373(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.361(15) . ?
C37 C48 1.471(15) . ?
C38 C39 1.408(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.407(14) . ?
C39 C41 1.454(14) . ?
C40 H63 0.9300 . ?
C41 C42 1.196(15) . ?
C42 C43 1.436(14) . ?
C43 C44 1.378(15) . ?
C43 C47 1.385(15) . ?
C44 H46 0.9300 . ?
C45 C46 1.394(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(15) . ?
C46 H44 0.9300 . ?
C47 H43 0.9300 . ?
C48 C49 1.161(16) . ?
C49 C50 1.449(15) . ?
C50 C54 1.387(15) . ?
C50 C51 1.394(15) . ?
C51 H53 0.9300 . ?
C52 C53 1.417(16) . ?
C52 H52 0.9300 . ?
C53 C54 1.400(17) . ?
C53 H51 0.9300 . ?
C54 H50 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 59.59(5) . . ?
Cu1 I1 Cu2 85.44(5) . 5_675 ?
Cu2 I1 Cu2 58.97(6) . 5_675 ?
Cu1 I2 Cu2 60.62(5) . . ?
Cu4 I3 Cu3 60.13(5) . . ?
Cu4 I4 Cu3 60.54(5) . . ?
N8 Cu1 I2 119.3(3) . . ?
N8 Cu1 I1 118.5(3) . . ?
I2 Cu1 I1 122.21(6) . . ?
N8 Cu1 Cu2 161.9(3) . . ?
I2 Cu1 Cu2 61.60(5) . . ?
I1 Cu1 Cu2 63.18(5) . . ?
N1 Cu2 Cu1 146.3(3) . . ?
N1 Cu2 I2 119.8(3) . . ?
Cu1 Cu2 I2 57.78(5) . . ?
N1 Cu2 Cu2 112.1(3) . 5_675 ?
Cu1 Cu2 Cu2 85.84(7) . 5_675 ?
I2 Cu2 Cu2 126.53(8) . 5_675 ?
N1 Cu2 I1 105.0(2) . . ?
Cu1 Cu2 I1 57.23(5) . . ?
I2 Cu2 I1 112.89(6) . . ?
Cu2 Cu2 I1 61.93(6) 5_675 . ?
N1 Cu2 I1 96.5(3) . 5_675 ?
Cu1 Cu2 I1 117.12(6) . 5_675 ?
I2 Cu2 I1 101.53(5) . 5_675 ?
Cu2 Cu2 I1 59.10(6) 5_675 5_675 ?
I1 Cu2 I1 121.03(6) . 5_675 ?
N3 Cu3 N9 121.0(4) 8_676 . ?
N3 Cu3 Cu4 137.5(2) 8_676 . ?
N9 Cu3 Cu4 101.5(3) . . ?
N3 Cu3 I4 105.2(2) 8_676 . ?
N9 Cu3 I4 105.5(3) . . ?
Cu4 Cu3 I4 58.73(5) . . ?
N3 Cu3 I3 104.0(2) 8_676 . ?
N9 Cu3 I3 109.2(2) . . ?
Cu4 Cu3 I3 58.26(4) . . ?
I4 Cu3 I3 112.09(6) . . ?
N7 Cu4 N2 108.1(4) 4_755 5_675 ?
N7 Cu4 I3 112.6(3) 4_755 . ?
N2 Cu4 I3 101.4(2) 5_675 . ?
N7 Cu4 I4 106.1(2) 4_755 . ?
N2 Cu4 I4 111.5(2) 5_675 . ?
I3 Cu4 I4 116.93(6) . . ?
N7 Cu4 Cu3 151.9(3) 4_755 . ?
N2 Cu4 Cu3 100.0(3) 5_675 . ?
I3 Cu4 Cu3 61.61(5) . . ?
I4 Cu4 Cu3 60.73(4) . . ?
C5 N1 C1 117.9(8) . . ?
C5 N1 Cu2 120.7(7) . . ?
C1 N1 Cu2 120.8(7) . . ?
C27 N2 C24 115.7(9) . . ?
C27 N2 Cu4 122.2(7) . 5_675 ?
C24 N2 Cu4 121.7(7) . 5_675 ?
C20 N3 C19 117.4(9) . . ?
C20 N3 Cu3 120.2(7) . 8_475 ?
C19 N3 Cu3 122.4(6) . 8_475 ?
C44 N7 C45 117.3(9) . . ?
C44 N7 Cu4 123.4(7) . 4_745 ?
C45 N7 Cu4 119.2(7) . 4_745 ?
C28 N8 C32 118.3(9) . . ?
C28 N8 Cu1 119.9(7) . . ?
C32 N8 Cu1 121.8(7) . . ?
C51 N9 C52 117.5(9) . . ?
C51 N9 Cu3 125.4(7) . . ?
C52 N9 Cu3 116.7(7) . . ?
N1 C1 C2 122.8(10) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.1(9) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.9(8) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 118.4(8) . . ?
C3 C4 C6 125.4(8) . . ?
C5 C4 C6 116.2(9) . . ?
N1 C5 C4 122.7(9) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C4 177.9(11) . . ?
C6 C7 C8 174.2(11) . . ?
C13 C8 C7 123.2(9) . . ?
C13 C8 C9 118.7(9) . . ?
C7 C8 C9 118.1(9) . . ?
C10 C9 C8 121.1(9) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.5(9) . . ?
C9 C10 C21 121.3(9) . . ?
C11 C10 C21 119.1(10) . . ?
C12 C11 C10 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 118.0(8) . . ?
C11 C12 C14 119.2(9) . . ?
C13 C12 C14 122.8(9) . . ?
C8 C13 C12 121.7(9) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C12 178.4(12) . . ?
C14 C15 C16 172.7(12) . . ?
C20 C16 C17 120.6(9) . . ?
C20 C16 C15 118.1(10) . . ?
C17 C16 C15 121.2(10) . . ?
C16 C17 C18 115.9(10) . . ?
C16 C17 H17 122.1 . . ?
C18 C17 H17 122.1 . . ?
C19 C18 C17 119.7(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N3 C19 C18 123.2(9) . . ?
N3 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N3 C20 C16 123.2(10) . . ?
N3 C20 H20 118.4 . . ?
C16 C20 H20 118.4 . . ?
C22 C21 C10 177.8(12) . . ?
C21 C22 C23 177.7(13) . . ?
C25 C23 C24 118.9(10) . . ?
C25 C23 C22 122.7(10) . . ?
C24 C23 C22 118.4(10) . . ?
N2 C24 C23 123.1(10) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C23 C25 C26 118.0(10) . . ?
C23 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C27 C26 C25 118.6(10) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N2 C27 C26 125.7(10) . . ?
N2 C27 H27 117.1 . . ?
C26 C27 H27 117.1 . . ?
N8 C28 C29 123.2(10) . . ?
N8 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 117.6(10) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C31 C30 C29 119.1(9) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.3(9) . . ?
C30 C31 C33 120.3(9) . . ?
C32 C31 C33 120.4(10) . . ?
N8 C32 C31 122.5(9) . . ?
N8 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C31 179.2(14) . . ?
C33 C34 C35 176.1(13) . . ?
C36 C35 C40 120.3(9) . . ?
C36 C35 C34 120.8(9) . . ?
C40 C35 C34 118.8(9) . . ?
C37 C36 C35 120.8(9) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.4(10) . . ?
C38 C37 C48 120.2(10) . . ?
C36 C37 C48 119.4(10) . . ?
C37 C38 C39 120.5(9) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.3(9) . . ?
C40 C39 C41 120.1(9) . . ?
C38 C39 C41 120.5(9) . . ?
C35 C40 C39 118.7(9) . . ?
C35 C40 H63 120.7 . . ?
C39 C40 H63 120.7 . . ?
C42 C41 C39 174.0(12) . . ?
C41 C42 C43 175.3(12) . . ?
C44 C43 C47 116.8(10) . . ?
C44 C43 C42 119.7(10) . . ?
C47 C43 C42 123.5(10) . . ?
N7 C44 C43 126.4(10) . . ?
N7 C44 H46 116.8 . . ?
C43 C44 H46 116.8 . . ?
N7 C45 C46 120.9(9) . . ?
N7 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.6(10) . . ?
C47 C46 H44 120.2 . . ?
C45 C46 H44 120.2 . . ?
C43 C47 C46 119.1(10) . . ?
C43 C47 H43 120.5 . . ?
C46 C47 H43 120.5 . . ?
C49 C48 C37 177.6(12) . . ?
C48 C49 C50 172.8(11) . . ?
C54 C50 C51 118.7(10) . . ?
C54 C50 C49 118.2(10) . . ?
C51 C50 C49 123.1(9) . . ?
N9 C51 C50 124.0(9) . . ?
N9 C51 H53 118.0 . . ?
C50 C51 H53 118.0 . . ?
N9 C52 C53 123.0(9) . . ?
N9 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 117.5(10) . . ?
C54 C53 H51 121.2 . . ?
C52 C53 H51 121.2 . . ?
C50 C54 C53 119.1(11) . . ?
C50 C54 H50 120.4 . . ?
C53 C54 H50 120.4 . . ?

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
C5 N1 C1 C2 -0.9(16) . . . . ?
Cu2 N1 C1 C2 -171.9(8) . . . . ?
N1 C1 C2 C3 1.9(17) . . . . ?
C1 C2 C3 C4 0.0(15) . . . . ?
C2 C3 C4 C5 -2.6(14) . . . . ?
C2 C3 C4 C6 177.2(10) . . . . ?
C1 N1 C5 C4 -1.9(16) . . . . ?
Cu2 N1 C5 C4 169.0(8) . . . . ?
C3 C4 C5 N1 3.8(15) . . . . ?
C6 C4 C5 N1 -176.1(10) . . . . ?
C13 C8 C9 C10 0.8(15) . . . . ?
C7 C8 C9 C10 -178.8(10) . . . . ?
C8 C9 C10 C11 -0.7(15) . . . . ?
C8 C9 C10 C21 -178.0(10) . . . . ?
C9 C10 C11 C12 0.9(15) . . . . ?
C21 C10 C11 C12 178.2(10) . . . . ?
C10 C11 C12 C13 -1.1(14) . . . . ?
C10 C11 C12 C14 178.7(9) . . . . ?
C7 C8 C13 C12 178.5(9) . . . . ?
C9 C8 C13 C12 -1.1(14) . . . . ?
C11 C12 C13 C8 1.3(14) . . . . ?
C14 C12 C13 C8 -178.6(9) . . . . ?
C20 C16 C17 C18 2.1(17) . . . . ?
C15 C16 C17 C18 179.5(10) . . . . ?
C16 C17 C18 C19 -3.6(18) . . . . ?
C20 N3 C19 C18 -2.6(16) . . . . ?
Cu3 N3 C19 C18 179.8(9) 8_475 . . . ?
C17 C18 C19 N3 4.0(18) . . . . ?
C19 N3 C20 C16 0.9(15) . . . . ?
Cu3 N3 C20 C16 178.6(7) 8_475 . . . ?
C17 C16 C20 N3 -0.8(16) . . . . ?
C15 C16 C20 N3 -178.3(9) . . . . ?
C27 N2 C24 C23 -0.3(15) . . . . ?
Cu4 N2 C24 C23 172.1(8) 5_675 . . . ?
C25 C23 C24 N2 1.0(16) . . . . ?
C22 C23 C24 N2 179.0(10) . . . . ?
C24 C23 C25 C26 -1.7(18) . . . . ?
C22 C23 C25 C26 -179.6(12) . . . . ?
C23 C25 C26 C27 2(2) . . . . ?
C24 N2 C27 C26 0.3(19) . . . . ?
Cu4 N2 C27 C26 -172.1(11) 5_675 . . . ?
C25 C26 C27 N2 -1(2) . . . . ?
C32 N8 C28 C29 -1(2) . . . . ?
Cu1 N8 C28 C29 178.7(12) . . . . ?
N8 C28 C29 C30 2(2) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C29 C30 C31 C33 179.9(14) . . . . ?
C28 N8 C32 C31 -1.4(17) . . . . ?
Cu1 N8 C32 C31 178.6(8) . . . . ?
C30 C31 C32 N8 2.7(19) . . . . ?
C33 C31 C32 N8 -178.6(11) . . . . ?
C40 C35 C36 C37 0.0(16) . . . . ?
C34 C35 C36 C37 -176.8(10) . . . . ?
C35 C36 C37 C38 0.2(16) . . . . ?
C35 C36 C37 C48 177.6(10) . . . . ?
C36 C37 C38 C39 1.2(16) . . . . ?
C48 C37 C38 C39 -176.3(9) . . . . ?
C37 C38 C39 C40 -2.6(15) . . . . ?
C37 C38 C39 C41 172.4(10) . . . . ?
C36 C35 C40 C39 -1.4(15) . . . . ?
C34 C35 C40 C39 175.5(9) . . . . ?
C38 C39 C40 C35 2.7(15) . . . . ?
C41 C39 C40 C35 -172.3(10) . . . . ?
C45 N7 C44 C43 1.6(16) . . . . ?
Cu4 N7 C44 C43 -176.2(8) 4_745 . . . ?
C47 C43 C44 N7 -1.5(15) . . . . ?
C42 C43 C44 N7 -179.0(10) . . . . ?
C44 N7 C45 C46 -1.5(16) . . . . ?
Cu4 N7 C45 C46 176.4(8) 4_745 . . . ?
N7 C45 C46 C47 1.5(17) . . . . ?
C44 C43 C47 C46 1.3(14) . . . . ?
C42 C43 C47 C46 178.7(9) . . . . ?
C45 C46 C47 C43 -1.4(15) . . . . ?
C52 N9 C51 C50 2.3(16) . . . . ?
Cu3 N9 C51 C50 174.4(8) . . . . ?
C54 C50 C51 N9 -1.8(17) . . . . ?
C49 C50 C51 N9 176.8(10) . . . . ?
C51 N9 C52 C53 -3.0(16) . . . . ?
Cu3 N9 C52 C53 -175.7(9) . . . . ?
N9 C52 C53 C54 3.0(18) . . . . ?
C51 C50 C54 C53 1.7(17) . . . . ?
C49 C50 C54 C53 -176.9(11) . . . . ?
C52 C53 C54 C50 -2.3(18) . . . . ?

_refine_diff_density_max         3.803
_refine_diff_density_min         -2.704
_refine_diff_density_rms         0.410

