# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1525210'
_audit_update_record             
;
2017-01-01 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.031 Ang.
RESPONSE: The tert-butyl groups are very disordered
;
# Added during the CSD deposition process: Sunday 01 January 2017 05:46 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 Cu4 I4 N7'
_chemical_formula_weight         1233.41

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

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

_cell_length_a                   15.6308(10)
_cell_length_b                   11.7536(8)
_cell_length_c                   21.0207(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.486(6)
_cell_angle_gamma                90.00
_cell_volume                     3858.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2444
_cell_measurement_theta_min      3.4560
_cell_measurement_theta_max      20.6730

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2293
_exptl_absorpt_correction_T_max  0.2751
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            20677
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6787
_reflns_number_gt                3372
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1202P)²+30.6487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6787
_refine_ls_number_parameters     385
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.2960
_refine_ls_wR_factor_gt          0.2375
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5010(2) 0.3712(3) 1.01130(15) 0.1002(12) Uani 1 1 d . . .
Cu2 Cu 0.4317(2) 0.4948(3) 0.90537(15) 0.0918(10) Uani 1 1 d . . .
Cu3 Cu 0.0395(2) 0.8625(3) 0.99395(14) 0.0984(12) Uani 1 1 d . . .
Cu4 Cu 0.0864(2) 1.0060(2) 1.07909(15) 0.0972(11) Uani 1 1 d . . .
I1 I 0.39686(10) 0.50061(16) 1.08020(7) 0.0847(6) Uani 1 1 d . . .
I2 I 0.36832(9) 0.68744(13) 0.90699(6) 0.0706(5) Uani 1 1 d . . .
I3 I 0.14078(8) 0.80691(11) 1.09077(6) 0.0602(4) Uani 1 1 d . . .
I4 I -0.10413(9) 0.95974(14) 1.06630(7) 0.0725(5) Uani 1 1 d . . .
C1 C 0.414(2) -0.170(2) 1.1398(13) 0.136(12) Uani 1 1 d . . .
H1A H 0.3799 -0.2335 1.1261 0.204 Uiso 1 1 calc R . .
H1B H 0.3933 -0.1396 1.1786 0.204 Uiso 1 1 calc R . .
H1C H 0.4727 -0.1942 1.1472 0.204 Uiso 1 1 calc R . .
C2 C 0.3613(15) -0.097(2) 1.0375(11) 0.075(6) Uani 1 1 d . . .
H2A H 0.3336 -0.1663 1.0327 0.090 Uiso 1 1 calc R . .
C3 C 0.3502(14) -0.0163(19) 0.9921(11) 0.074(6) Uani 1 1 d . . .
H3A H 0.3137 -0.0296 0.9568 0.088 Uiso 1 1 calc R . .
C4 C 0.3940(13) 0.0872(19) 0.9984(11) 0.071(6) Uani 1 1 d . . .
C5 C 0.4436(12) 0.1064(17) 1.0526(10) 0.060(5) Uani 1 1 d . . .
H5A H 0.4690 0.1772 1.0590 0.072 Uiso 1 1 calc R . .
C6 C 0.4562(16) 0.024(2) 1.0970(11) 0.079(7) Uani 1 1 d . . .
H6A H 0.4938 0.0342 1.1321 0.095 Uiso 1 1 calc R . .
C7 C 0.3896(14) 0.1728(19) 0.9460(10) 0.071(6) Uani 1 1 d . . .
C8 C 0.3476(13) 0.164(2) 0.8846(10) 0.078(7) Uani 1 1 d . . .
H8A H 0.3183 0.1010 0.8678 0.094 Uiso 1 1 calc R . .
C9 C 0.359(2) 0.267(2) 0.8553(12) 0.104(10) Uani 1 1 d . A .
C10 C 0.3244(14) 0.3092(17) 0.7916(9) 0.098(9) Uani 1 1 d D . .
C11 C 0.378(3) 0.404(3) 0.764(2) 0.113(8) Uani 0.50 1 d PDU A 1
H11A H 0.4328 0.3733 0.7544 0.169 Uiso 0.50 1 d PR A 1
H11B H 0.3508 0.4341 0.7255 0.169 Uiso 0.50 1 d PR A 1
H11C H 0.3855 0.4644 0.7945 0.169 Uiso 0.50 1 d PR A 1
C12 C 0.319(3) 0.211(3) 0.744(2) 0.113(8) Uani 0.50 1 d PDU A 1
H12A H 0.3750 0.1831 0.7356 0.169 Uiso 0.50 1 d PR A 1
H12B H 0.2854 0.1515 0.7613 0.169 Uiso 0.50 1 d PR A 1
H12C H 0.2915 0.2371 0.7045 0.169 Uiso 0.50 1 d PR A 1
C13 C 0.236(2) 0.356(4) 0.806(2) 0.113(8) Uani 0.50 1 d PDU A 1
H13A H 0.2429 0.4106 0.8394 0.169 Uiso 0.50 1 d PR A 1
H13B H 0.2120 0.3941 0.7689 0.169 Uiso 0.50 1 d PR A 1
H13C H 0.2017 0.2982 0.8240 0.169 Uiso 0.50 1 d PR A 1
C12' C 0.271(3) 0.211(3) 0.763(2) 0.113(8) Uani 0.50 1 d PDU A 2
H12D H 0.3101 0.1559 0.7471 0.169 Uiso 0.50 1 d PR A 2
H12E H 0.2381 0.1758 0.7956 0.169 Uiso 0.50 1 d PR A 2
H12F H 0.2334 0.2377 0.7295 0.169 Uiso 0.50 1 d PR A 2
C11' C 0.400(3) 0.342(4) 0.751(2) 0.113(8) Uani 0.50 1 d PDU A 2
H11D H 0.4435 0.2852 0.7546 0.169 Uiso 0.50 1 d PR A 2
H11E H 0.3810 0.3519 0.7077 0.169 Uiso 0.50 1 d PR A 2
H11F H 0.4222 0.4132 0.7678 0.169 Uiso 0.50 1 d PR A 2
C13' C 0.266(3) 0.412(3) 0.801(3) 0.113(8) Uani 0.50 1 d PDU A 2
H13D H 0.2978 0.4805 0.7954 0.169 Uiso 0.50 1 calc PR A 2
H13E H 0.2444 0.4097 0.8429 0.169 Uiso 0.50 1 calc PR A 2
H13F H 0.2189 0.4090 0.7699 0.169 Uiso 0.50 1 calc PR A 2
C14 C 0.2115(15) 0.327(2) 0.9915(12) 0.097(8) Uani 1 1 d . . .
H14A H 0.2626 0.3612 1.0097 0.145 Uiso 1 1 d R . .
H14B H 0.1842 0.2832 1.0234 0.145 Uiso 1 1 d R . .
H14C H 0.2261 0.2780 0.9570 0.145 Uiso 1 1 d R . .
C15 C 0.0728(12) 0.3894(18) 0.9389(9) 0.062(5) Uani 1 1 d . . .
H15A H 0.0578 0.3128 0.9381 0.074 Uiso 1 1 calc R . .
C16 C 0.0190(15) 0.4651(18) 0.9130(9) 0.073(7) Uani 1 1 d . . .
H16A H -0.0316 0.4421 0.8919 0.087 Uiso 1 1 calc R . .
C17 C 0.0398(12) 0.5796(18) 0.9182(9) 0.061(6) Uani 1 1 d . . .
C18 C 0.1208(12) 0.6099(18) 0.9470(9) 0.062(5) Uani 1 1 d . . .
H18A H 0.1381 0.6856 0.9496 0.075 Uiso 1 1 calc R . .
C19 C 0.1717(13) 0.5262(18) 0.9705(10) 0.071(6) Uani 1 1 d . . .
H19A H 0.2243 0.5451 0.9901 0.085 Uiso 1 1 calc R . .
C20 C -0.0233(13) 0.6697(17) 0.8991(9) 0.061(5) Uani 1 1 d . . .
C21 C -0.0917(14) 0.663(2) 0.8551(10) 0.078(7) Uani 1 1 d . . .
H21A H -0.1079 0.5994 0.8310 0.093 Uiso 1 1 calc R . .
C22 C -0.1315(13) 0.7686(16) 0.8537(9) 0.061(5) Uani 1 1 d . . .
C23 C -0.2019(12) 0.8125(17) 0.8122(8) 0.059(6) Uani 1 1 d . . .
C24 C -0.2651(15) 0.878(2) 0.8500(12) 0.118(12) Uani 1 1 d . . .
H24A H -0.2364 0.9396 0.8718 0.177 Uiso 1 1 calc R . .
H24B H -0.2895 0.8279 0.8806 0.177 Uiso 1 1 calc R . .
H24C H -0.3097 0.9071 0.8218 0.177 Uiso 1 1 calc R . .
C25 C -0.1678(16) 0.897(2) 0.7664(11) 0.099(8) Uani 1 1 d . . .
H25A H -0.1421 0.9598 0.7896 0.148 Uiso 1 1 calc R . .
H25B H -0.2139 0.9251 0.7390 0.148 Uiso 1 1 calc R . .
H25C H -0.1257 0.8616 0.7412 0.148 Uiso 1 1 calc R . .
C26 C -0.2445(16) 0.711(2) 0.7750(11) 0.087(7) Uani 1 1 d . . .
H26A H -0.2020 0.6719 0.7514 0.131 Uiso 1 1 calc R . .
H26B H -0.2889 0.7387 0.7461 0.131 Uiso 1 1 calc R . .
H26C H -0.2686 0.6588 0.8046 0.131 Uiso 1 1 calc R . .
C27 C 0.4958(16) 0.687(3) 0.7449(12) 0.129(13) Uani 1 1 d D . .
H27A H 0.4613 0.6621 0.7086 0.194 Uiso 1 1 calc R . .
H27B H 0.4700 0.6623 0.7832 0.194 Uiso 1 1 calc R . .
H27C H 0.5521 0.6551 0.7431 0.194 Uiso 1 1 calc R . .
C28 C 0.502(2) 0.814(3) 0.7446(12) 0.114(12) Uani 1 1 d D . .
N1 N 0.4105(14) -0.0774(17) 1.0881(10) 0.087(6) Uani 1 1 d . . .
N2 N 0.4249(11) 0.2756(15) 0.9518(7) 0.068(5) Uani 1 1 d . A .
N3 N 0.4051(11) 0.3340(13) 0.8963(7) 0.064(5) Uani 1 1 d . . .
N4 N 0.1499(11) 0.4210(14) 0.9667(8) 0.065(5) Uani 1 1 d . . .
N5 N -0.0208(10) 0.7772(15) 0.9247(8) 0.066(5) Uani 1 1 d . . .
N6 N -0.0860(10) 0.8397(14) 0.8945(7) 0.064(5) Uani 1 1 d . . .
N7 N 0.511(2) 0.909(3) 0.7513(13) 0.173(15) Uani 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.028(15) . ?
Cu1 Cu2 2.549(4) 3_667 ?
Cu1 I1 2.696(4) . ?
Cu1 I2 2.700(3) 3_667 ?
Cu1 Cu2 2.834(4) . ?
Cu1 I1 2.964(4) 3_667 ?
Cu2 N3 1.942(16) . ?
Cu2 I2 2.473(4) . ?
Cu2 Cu1 2.549(4) 3_667 ?
Cu2 I1 2.684(4) 3_667 ?
Cu2 I1 3.739(4) . ?
Cu3 N5 1.974(15) . ?
Cu3 Cu4 2.544(4) . ?
Cu3 I3 2.607(3) . ?
Cu3 I4 2.665(4) 3_577 ?
Cu3 Cu4 2.891(4) 3_577 ?
Cu3 I4 2.993(4) . ?
Cu4 N6 1.896(16) 3_577 ?
Cu4 I3 2.499(3) . ?
Cu4 Cu3 2.891(4) 3_577 ?
Cu4 I4 3.028(4) . ?
Cu4 I4 3.107(4) 3_577 ?
I1 Cu2 2.684(4) 3_667 ?
I1 Cu1 2.964(4) 3_667 ?
I2 Cu1 2.700(3) 3_667 ?
I4 Cu3 2.665(4) 3_577 ?
I4 Cu4 3.107(4) 3_577 ?
C1 N1 1.54(3) . ?
C2 N1 1.31(3) . ?
C2 C3 1.35(3) . ?
C3 C4 1.40(3) . ?
C4 C5 1.37(3) . ?
C4 C7 1.49(3) . ?
C5 C6 1.36(3) . ?
C6 N1 1.40(3) . ?
C7 N2 1.33(3) . ?
C7 C8 1.43(3) . ?
C8 C9 1.38(3) . ?
C9 N3 1.35(3) . ?
C9 C10 1.51(3) . ?
C10 C11' 1.528(10) . ?
C10 C12' 1.529(10) . ?
C10 C11 1.529(10) . ?
C10 C13' 1.529(10) . ?
C10 C12 1.529(10) . ?
C10 C13 1.529(10) . ?
C14 N4 1.54(3) . ?
C15 C16 1.33(3) . ?
C15 N4 1.37(2) . ?
C16 C17 1.39(3) . ?
C17 C18 1.43(3) . ?
C17 C20 1.49(3) . ?
C18 C19 1.35(3) . ?
C19 N4 1.28(2) . ?
C20 N5 1.37(2) . ?
C20 C21 1.39(2) . ?
C21 C22 1.39(3) . ?
C22 N6 1.37(2) . ?
C22 C23 1.47(2) . ?
C23 C25 1.50(3) . ?
C23 C24 1.50(3) . ?
C23 C26 1.56(3) . ?
C27 C28 1.50(3) . ?
C28 N7 1.14(3) . ?
N2 N3 1.38(2) . ?
N5 N6 1.39(2) . ?
N6 Cu4 1.896(16) 3_577 ?

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
N2 Cu1 Cu2 168.4(6) . 3_667 ?
N2 Cu1 I1 107.0(5) . . ?
Cu2 Cu1 I1 61.48(12) 3_667 . ?
N2 Cu1 I2 131.2(5) . 3_667 ?
Cu2 Cu1 I2 56.12(9) 3_667 3_667 ?
I1 Cu1 I2 105.07(11) . 3_667 ?
N2 Cu1 Cu2 66.8(5) . . ?
Cu2 Cu1 Cu2 110.80(14) 3_667 . ?
I1 Cu1 Cu2 85.04(12) . . ?
I2 Cu1 Cu2 152.04(17) 3_667 . ?
N2 Cu1 I1 101.5(5) . 3_667 ?
Cu2 Cu1 I1 85.06(13) 3_667 3_667 ?
I1 Cu1 I1 114.61(12) . 3_667 ?
I2 Cu1 I1 97.40(12) 3_667 3_667 ?
Cu2 Cu1 I1 55.09(10) . 3_667 ?
N3 Cu2 I2 143.9(5) . . ?
N3 Cu2 Cu1 138.5(5) . 3_667 ?
I2 Cu2 Cu1 65.03(11) . 3_667 ?
N3 Cu2 I1 103.8(5) . 3_667 ?
I2 Cu2 I1 112.25(12) . 3_667 ?
Cu1 Cu2 I1 61.96(12) 3_667 3_667 ?
N3 Cu2 Cu1 69.6(4) . . ?
I2 Cu2 Cu1 126.75(14) . . ?
Cu1 Cu2 Cu1 69.20(14) 3_667 . ?
I1 Cu2 Cu1 64.91(11) 3_667 . ?
N3 Cu2 I1 94.3(5) . . ?
I2 Cu2 I1 83.91(10) . . ?
Cu1 Cu2 I1 52.16(11) 3_667 . ?
I1 Cu2 I1 94.35(9) 3_667 . ?
Cu1 Cu2 I1 45.92(9) . . ?
N5 Cu3 Cu4 165.8(5) . . ?
N5 Cu3 I3 134.7(5) . . ?
Cu4 Cu3 I3 58.02(9) . . ?
N5 Cu3 I4 103.1(6) . 3_577 ?
Cu4 Cu3 I4 73.18(12) . 3_577 ?
I3 Cu3 I4 109.72(11) . 3_577 ?
N5 Cu3 Cu4 65.6(5) . 3_577 ?
Cu4 Cu3 Cu4 100.81(13) . 3_577 ?
I3 Cu3 Cu4 157.66(15) . 3_577 ?
I4 Cu3 Cu4 65.90(11) 3_577 3_577 ?
N5 Cu3 I4 102.9(5) . . ?
Cu4 Cu3 I4 65.72(13) . . ?
I3 Cu3 I4 98.20(11) . . ?
I4 Cu3 I4 104.48(11) 3_577 . ?
Cu4 Cu3 I4 63.72(11) 3_577 . ?
N6 Cu4 I3 150.7(4) 3_577 . ?
N6 Cu4 Cu3 146.7(4) 3_577 . ?
I3 Cu4 Cu3 62.25(10) . . ?
N6 Cu4 Cu3 68.5(4) 3_577 3_577 ?
I3 Cu4 Cu3 140.71(13) . 3_577 ?
Cu3 Cu4 Cu3 79.19(13) . 3_577 ?
N6 Cu4 I4 100.5(5) 3_577 . ?
I3 Cu4 I4 99.76(12) . . ?
Cu3 Cu4 I4 64.29(12) . . ?
Cu3 Cu4 I4 53.47(10) 3_577 . ?
N6 Cu4 I4 99.5(5) 3_577 3_577 ?
I3 Cu4 I4 99.99(11) . 3_577 ?
Cu3 Cu4 I4 55.20(10) . 3_577 ?
Cu3 Cu4 I4 59.74(10) 3_577 3_577 ?
I4 Cu4 I4 93.75(9) . 3_577 ?
Cu2 I1 Cu1 56.56(10) 3_667 . ?
Cu2 I1 Cu1 60.00(10) 3_667 3_667 ?
Cu1 I1 Cu1 65.39(12) . 3_667 ?
Cu2 I1 Cu2 85.65(9) 3_667 . ?
Cu1 I1 Cu2 49.04(9) . . ?
Cu1 I1 Cu2 42.78(7) 3_667 . ?
Cu2 I2 Cu1 58.85(10) . 3_667 ?
Cu4 I3 Cu3 59.74(10) . . ?
Cu3 I4 Cu3 75.52(11) 3_577 . ?
Cu3 I4 Cu4 60.63(9) 3_577 . ?
Cu3 I4 Cu4 50.00(8) . . ?
Cu3 I4 Cu4 51.62(8) 3_577 3_577 ?
Cu3 I4 Cu4 56.54(9) . 3_577 ?
Cu4 I4 Cu4 86.25(9) . 3_577 ?
N1 C2 C3 121(2) . . ?
C2 C3 C4 120(2) . . ?
C5 C4 C3 119(2) . . ?
C5 C4 C7 120.7(19) . . ?
C3 C4 C7 121(2) . . ?
C6 C5 C4 121(2) . . ?
C5 C6 N1 117.3(19) . . ?
N2 C7 C8 109(2) . . ?
N2 C7 C4 122.5(18) . . ?
C8 C7 C4 129(2) . . ?
C9 C8 C7 105.9(19) . . ?
N3 C9 C8 107.9(18) . . ?
N3 C9 C10 122(2) . . ?
C8 C9 C10 130(2) . . ?
C9 C10 C11' 108(3) . . ?
C9 C10 C12' 105(3) . . ?
C11' C10 C12' 114(2) . . ?
C9 C10 C11 113(3) . . ?
C11' C10 C11 32(3) . . ?
C12' C10 C11 135(3) . . ?
C9 C10 C13' 110(3) . . ?
C11' C10 C13' 110(2) . . ?
C12' C10 C13' 109(2) . . ?
C11 C10 C13' 79(3) . . ?
C9 C10 C12 110(3) . . ?
C11' C10 C12 81(3) . . ?
C12' C10 C12 33(3) . . ?
C11 C10 C12 108(2) . . ?
C13' C10 C12 131(3) . . ?
C9 C10 C13 104(3) . . ?
C11' C10 C13 138(3) . . ?
C12' C10 C13 82(3) . . ?
C11 C10 C13 109(2) . . ?
C13' C10 C13 31(3) . . ?
C12 C10 C13 112(2) . . ?
C16 C15 N4 122(2) . . ?
C15 C16 C17 118.5(19) . . ?
C16 C17 C18 118.5(19) . . ?
C16 C17 C20 121.2(18) . . ?
C18 C17 C20 120.1(19) . . ?
C19 C18 C17 118(2) . . ?
N4 C19 C18 122.0(18) . . ?
N5 C20 C21 108.8(18) . . ?
N5 C20 C17 122.9(17) . . ?
C21 C20 C17 128.3(19) . . ?
C20 C21 C22 107.0(18) . . ?
N6 C22 C21 108.2(16) . . ?
N6 C22 C23 120.8(17) . . ?
C21 C22 C23 130.6(17) . . ?
C22 C23 C25 109.8(18) . . ?
C22 C23 C24 110.9(16) . . ?
C25 C23 C24 105(2) . . ?
C22 C23 C26 108.6(17) . . ?
C25 C23 C26 110.1(17) . . ?
C24 C23 C26 112.3(18) . . ?
N7 C28 C27 172(3) . . ?
C2 N1 C6 122(2) . . ?
C2 N1 C1 117(2) . . ?
C6 N1 C1 120(2) . . ?
C7 N2 N3 107.3(15) . . ?
C7 N2 Cu1 142.1(15) . . ?
N3 N2 Cu1 110.5(13) . . ?
C9 N3 N2 110.0(18) . . ?
C9 N3 Cu2 137.5(15) . . ?
N2 N3 Cu2 111.3(11) . . ?
C19 N4 C15 121.0(17) . . ?
C19 N4 C14 120.6(17) . . ?
C15 N4 C14 118.4(18) . . ?
C20 N5 N6 107.6(15) . . ?
C20 N5 Cu3 139.5(14) . . ?
N6 N5 Cu3 112.7(12) . . ?
C22 N6 N5 108.3(15) . . ?
C22 N6 Cu4 139.1(13) . 3_577 ?
N5 N6 Cu4 112.6(11) . 3_577 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 Cu2 N3 -7.2(8) . . . . ?
Cu2 Cu1 Cu2 N3 -175.0(6) 3_667 . . . ?
I1 Cu1 Cu2 N3 -118.1(6) . . . . ?
I2 Cu1 Cu2 N3 128.8(7) 3_667 . . . ?
I1 Cu1 Cu2 N3 117.1(6) 3_667 . . . ?
N2 Cu1 Cu2 I2 135.7(6) . . . . ?
Cu2 Cu1 Cu2 I2 -32.1(2) 3_667 . . . ?
I1 Cu1 Cu2 I2 24.9(2) . . . . ?
I2 Cu1 Cu2 I2 -88.3(4) 3_667 . . . ?
I1 Cu1 Cu2 I2 -99.91(18) 3_667 . . . ?
N2 Cu1 Cu2 Cu1 167.8(6) . . . 3_667 ?
Cu2 Cu1 Cu2 Cu1 0.0 3_667 . . 3_667 ?
I1 Cu1 Cu2 Cu1 56.93(12) . . . 3_667 ?
I2 Cu1 Cu2 Cu1 -56.2(3) 3_667 . . 3_667 ?
I1 Cu1 Cu2 Cu1 -67.83(13) 3_667 . . 3_667 ?
N2 Cu1 Cu2 I1 -124.4(6) . . . 3_667 ?
Cu2 Cu1 Cu2 I1 67.83(13) 3_667 . . 3_667 ?
I1 Cu1 Cu2 I1 124.76(10) . . . 3_667 ?
I2 Cu1 Cu2 I1 11.6(3) 3_667 . . 3_667 ?
N2 Cu1 Cu2 I1 110.9(6) . . . . ?
Cu2 Cu1 Cu2 I1 -56.93(12) 3_667 . . . ?
I2 Cu1 Cu2 I1 -113.1(3) 3_667 . . . ?
I1 Cu1 Cu2 I1 -124.76(10) 3_667 . . . ?
N5 Cu3 Cu4 N6 -30(3) . . . 3_577 ?
I3 Cu3 Cu4 N6 173.6(11) . . . 3_577 ?
I4 Cu3 Cu4 N6 46.4(11) 3_577 . . 3_577 ?
Cu4 Cu3 Cu4 N6 -14.1(11) 3_577 . . 3_577 ?
I4 Cu3 Cu4 N6 -68.6(11) . . . 3_577 ?
N5 Cu3 Cu4 I3 156(2) . . . . ?
I4 Cu3 Cu4 I3 -127.19(14) 3_577 . . . ?
Cu4 Cu3 Cu4 I3 172.3(2) 3_577 . . . ?
I4 Cu3 Cu4 I3 117.78(12) . . . . ?
N5 Cu3 Cu4 Cu3 -16(2) . . . 3_577 ?
I3 Cu3 Cu4 Cu3 -172.3(2) . . . 3_577 ?
I4 Cu3 Cu4 Cu3 60.52(9) 3_577 . . 3_577 ?
Cu4 Cu3 Cu4 Cu3 0.0 3_577 . . 3_577 ?
I4 Cu3 Cu4 Cu3 -54.50(10) . . . 3_577 ?
N5 Cu3 Cu4 I4 38(2) . . . . ?
I3 Cu3 Cu4 I4 -117.78(12) . . . . ?
I4 Cu3 Cu4 I4 115.03(9) 3_577 . . . ?
Cu4 Cu3 Cu4 I4 54.50(10) 3_577 . . . ?
N5 Cu3 Cu4 I4 -77(2) . . . 3_577 ?
I3 Cu3 Cu4 I4 127.19(14) . . . 3_577 ?
Cu4 Cu3 Cu4 I4 -60.52(9) 3_577 . . 3_577 ?
I4 Cu3 Cu4 I4 -115.03(9) . . . 3_577 ?
N2 Cu1 I1 Cu2 179.2(5) . . . 3_667 ?
I2 Cu1 I1 Cu2 36.55(11) 3_667 . . 3_667 ?
Cu2 Cu1 I1 Cu2 -116.93(12) . . . 3_667 ?
I1 Cu1 I1 Cu2 -69.11(12) 3_667 . . 3_667 ?
N2 Cu1 I1 Cu1 -111.7(5) . . . 3_667 ?
Cu2 Cu1 I1 Cu1 69.11(12) 3_667 . . 3_667 ?
I2 Cu1 I1 Cu1 105.66(15) 3_667 . . 3_667 ?
Cu2 Cu1 I1 Cu1 -47.82(9) . . . 3_667 ?
I1 Cu1 I1 Cu1 0.0 3_667 . . 3_667 ?
N2 Cu1 I1 Cu2 -63.9(5) . . . . ?
Cu2 Cu1 I1 Cu2 116.93(12) 3_667 . . . ?
I2 Cu1 I1 Cu2 153.48(17) 3_667 . . . ?
I1 Cu1 I1 Cu2 47.82(9) 3_667 . . . ?
N3 Cu2 I1 Cu2 104.3(5) . . . 3_667 ?
I2 Cu2 I1 Cu2 -111.95(12) . . . 3_667 ?
Cu1 Cu2 I1 Cu2 -49.00(11) 3_667 . . 3_667 ?
I1 Cu2 I1 Cu2 0.0 3_667 . . 3_667 ?
Cu1 Cu2 I1 Cu2 48.26(11) . . . 3_667 ?
N3 Cu2 I1 Cu1 56.0(5) . . . . ?
I2 Cu2 I1 Cu1 -160.21(15) . . . . ?
Cu1 Cu2 I1 Cu1 -97.26(15) 3_667 . . . ?
I1 Cu2 I1 Cu1 -48.26(11) 3_667 . . . ?
N3 Cu2 I1 Cu1 153.3(5) . . . 3_667 ?
I2 Cu2 I1 Cu1 -62.95(12) . . . 3_667 ?
I1 Cu2 I1 Cu1 49.00(11) 3_667 . . 3_667 ?
Cu1 Cu2 I1 Cu1 97.26(15) . . . 3_667 ?
N3 Cu2 I2 Cu1 139.8(9) . . . 3_667 ?
I1 Cu2 I2 Cu1 -41.35(13) 3_667 . . 3_667 ?
Cu1 Cu2 I2 Cu1 33.2(2) . . . 3_667 ?
I1 Cu2 I2 Cu1 50.88(11) . . . 3_667 ?
N6 Cu4 I3 Cu3 -172.8(12) 3_577 . . . ?
Cu3 Cu4 I3 Cu3 12.0(3) 3_577 . . . ?
I4 Cu4 I3 Cu3 53.98(12) . . . . ?
I4 Cu4 I3 Cu3 -41.62(12) 3_577 . . . ?
N5 Cu3 I3 Cu4 -172.0(8) . . . . ?
I4 Cu3 I3 Cu4 54.10(15) 3_577 . . . ?
Cu4 Cu3 I3 Cu4 -20.3(5) 3_577 . . . ?
I4 Cu3 I3 Cu4 -54.57(13) . . . . ?
N5 Cu3 I4 Cu3 -107.4(6) . . . 3_577 ?
Cu4 Cu3 I4 Cu3 63.61(10) . . . 3_577 ?
I3 Cu3 I4 Cu3 112.91(12) . . . 3_577 ?
I4 Cu3 I4 Cu3 0.0 3_577 . . 3_577 ?
Cu4 Cu3 I4 Cu3 -53.28(9) 3_577 . . 3_577 ?
N5 Cu3 I4 Cu4 -171.0(6) . . . . ?
I3 Cu3 I4 Cu4 49.30(10) . . . . ?
I4 Cu3 I4 Cu4 -63.61(10) 3_577 . . . ?
Cu4 Cu3 I4 Cu4 -116.89(11) 3_577 . . . ?
N5 Cu3 I4 Cu4 -54.1(6) . . . 3_577 ?
Cu4 Cu3 I4 Cu4 116.89(11) . . . 3_577 ?
I3 Cu3 I4 Cu4 166.19(14) . . . 3_577 ?
I4 Cu3 I4 Cu4 53.28(9) 3_577 . . 3_577 ?
N6 Cu4 I4 Cu3 53.1(5) 3_577 . . 3_577 ?
I3 Cu4 I4 Cu3 -148.20(15) . . . 3_577 ?
Cu3 Cu4 I4 Cu3 -95.60(13) . . . 3_577 ?
I4 Cu4 I4 Cu3 -47.38(10) 3_577 . . 3_577 ?
N6 Cu4 I4 Cu3 148.7(5) 3_577 . . . ?
I3 Cu4 I4 Cu3 -52.60(10) . . . . ?
Cu3 Cu4 I4 Cu3 95.60(13) 3_577 . . . ?
I4 Cu4 I4 Cu3 48.21(9) 3_577 . . . ?
N6 Cu4 I4 Cu4 100.4(5) 3_577 . . 3_577 ?
I3 Cu4 I4 Cu4 -100.82(12) . . . 3_577 ?
Cu3 Cu4 I4 Cu4 -48.21(9) . . . 3_577 ?
Cu3 Cu4 I4 Cu4 47.38(9) 3_577 . . 3_577 ?
I4 Cu4 I4 Cu4 0.0 3_577 . . 3_577 ?
N1 C2 C3 C4 2(4) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C2 C3 C4 C7 174(2) . . . . ?
C3 C4 C5 C6 5(3) . . . . ?
C7 C4 C5 C6 -172(2) . . . . ?
C4 C5 C6 N1 -6(3) . . . . ?
C5 C4 C7 N2 -8(3) . . . . ?
C3 C4 C7 N2 175(2) . . . . ?
C5 C4 C7 C8 174(2) . . . . ?
C3 C4 C7 C8 -3(4) . . . . ?
N2 C7 C8 C9 -1(3) . . . . ?
C4 C7 C8 C9 177(2) . . . . ?
C7 C8 C9 N3 0(3) . . . . ?
C7 C8 C9 C10 -175(3) . . . . ?
N3 C9 C10 C11' 63(4) . . . . ?
C8 C9 C10 C11' -123(4) . . . . ?
N3 C9 C10 C12' -175(3) . . . . ?
C8 C9 C10 C12' -1(4) . . . . ?
N3 C9 C10 C11 29(4) . . . . ?
C8 C9 C10 C11 -157(3) . . . . ?
N3 C9 C10 C13' -58(4) . . . . ?
C8 C9 C10 C13' 117(4) . . . . ?
N3 C9 C10 C12 150(3) . . . . ?
C8 C9 C10 C12 -35(4) . . . . ?
N3 C9 C10 C13 -89(4) . . . . ?
C8 C9 C10 C13 85(4) . . . . ?
N4 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 4(3) . . . . ?
C15 C16 C17 C20 -170.5(19) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C20 C17 C18 C19 172.0(19) . . . . ?
C17 C18 C19 N4 1(3) . . . . ?
C16 C17 C20 N5 154(2) . . . . ?
C18 C17 C20 N5 -21(3) . . . . ?
C16 C17 C20 C21 -26(3) . . . . ?
C18 C17 C20 C21 159(2) . . . . ?
N5 C20 C21 C22 0(3) . . . . ?
C17 C20 C21 C22 -180(2) . . . . ?
C20 C21 C22 N6 2(3) . . . . ?
C20 C21 C22 C23 174(2) . . . . ?
N6 C22 C23 C25 63(3) . . . . ?
C21 C22 C23 C25 -108(3) . . . . ?
N6 C22 C23 C24 -53(3) . . . . ?
C21 C22 C23 C24 137(3) . . . . ?
N6 C22 C23 C26 -176(2) . . . . ?
C21 C22 C23 C26 13(3) . . . . ?
C3 C2 N1 C6 -2(4) . . . . ?
C3 C2 N1 C1 176(2) . . . . ?
C5 C6 N1 C2 4(4) . . . . ?
C5 C6 N1 C1 -174(2) . . . . ?
C8 C7 N2 N3 1(2) . . . . ?
C4 C7 N2 N3 -177(2) . . . . ?
C8 C7 N2 Cu1 -174.5(19) . . . . ?
C4 C7 N2 Cu1 7(4) . . . . ?
Cu2 Cu1 N2 C7 -94(4) 3_667 . . . ?
I1 Cu1 N2 C7 -97(2) . . . . ?
I2 Cu1 N2 C7 32(3) 3_667 . . . ?
Cu2 Cu1 N2 C7 -174(3) . . . . ?
I1 Cu1 N2 C7 142(2) 3_667 . . . ?
Cu2 Cu1 N2 N3 90(3) 3_667 . . . ?
I1 Cu1 N2 N3 87.0(13) . . . . ?
I2 Cu1 N2 N3 -144.1(11) 3_667 . . . ?
Cu2 Cu1 N2 N3 10.3(12) . . . . ?
I1 Cu1 N2 N3 -33.4(14) 3_667 . . . ?
C8 C9 N3 N2 1(3) . . . . ?
C10 C9 N3 N2 177(2) . . . . ?
C8 C9 N3 Cu2 -164.2(18) . . . . ?
C10 C9 N3 Cu2 11(5) . . . . ?
C7 N2 N3 C9 -2(3) . . . . ?
Cu1 N2 N3 C9 175.7(18) . . . . ?
C7 N2 N3 Cu2 167.9(14) . . . . ?
Cu1 N2 N3 Cu2 -14.8(17) . . . . ?
I2 Cu2 N3 C9 51(3) . . . . ?
Cu1 Cu2 N3 C9 169(2) 3_667 . . . ?
I1 Cu2 N3 C9 -128(3) 3_667 . . . ?
Cu1 Cu2 N3 C9 176(3) . . . . ?
I1 Cu2 N3 C9 136(3) . . . . ?
I2 Cu2 N3 N2 -114.4(12) . . . . ?
Cu1 Cu2 N3 N2 3.5(19) 3_667 . . . ?
I1 Cu2 N3 N2 66.7(14) 3_667 . . . ?
Cu1 Cu2 N3 N2 10.6(12) . . . . ?
I1 Cu2 N3 N2 -28.9(14) . . . . ?
C18 C19 N4 C15 -1(3) . . . . ?
C18 C19 N4 C14 177(2) . . . . ?
C16 C15 N4 C19 2(3) . . . . ?
C16 C15 N4 C14 -176(2) . . . . ?
C21 C20 N5 N6 -2(2) . . . . ?
C17 C20 N5 N6 177.4(17) . . . . ?
C21 C20 N5 Cu3 171.0(18) . . . . ?
C17 C20 N5 Cu3 -9(3) . . . . ?
Cu4 Cu3 N5 C20 -161.4(16) . . . . ?
I3 Cu3 N5 C20 -10(3) . . . . ?
I4 Cu3 N5 C20 126(2) 3_577 . . . ?
Cu4 Cu3 N5 C20 -179(2) 3_577 . . . ?
I4 Cu3 N5 C20 -126(2) . . . . ?
Cu4 Cu3 N5 N6 12(3) . . . . ?
I3 Cu3 N5 N6 163.1(10) . . . . ?
I4 Cu3 N5 N6 -61.1(14) 3_577 . . . ?
Cu4 Cu3 N5 N6 -5.5(12) 3_577 . . . ?
I4 Cu3 N5 N6 47.4(14) . . . . ?
C21 C22 N6 N5 -4(2) . . . . ?
C23 C22 N6 N5 -176.4(19) . . . . ?
C21 C22 N6 Cu4 176.3(18) . . . 3_577 ?
C23 C22 N6 Cu4 4(4) . . . 3_577 ?
C20 N5 N6 C22 4(2) . . . . ?
Cu3 N5 N6 C22 -171.6(14) . . . . ?
C20 N5 N6 Cu4 -176.2(13) . . . 3_577 ?
Cu3 N5 N6 Cu4 8.3(17) . . . 3_577 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.539
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.213
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1525211'
_audit_update_record             
;
2017-01-01 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2-LT
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cu4 F6 I4 N6'
_chemical_formula_weight         1216.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

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

_cell_length_a                   9.2037(7)
_cell_length_b                   9.8345(5)
_cell_length_c                   16.6471(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.656(6)
_cell_angle_gamma                90.00
_cell_volume                     1464.20(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2225
_cell_measurement_theta_min      3.2510
_cell_measurement_theta_max      26.5030

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    7.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1245
_exptl_absorpt_correction_T_max  0.1623
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            7418
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2557
_reflns_number_gt                1925
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0267P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2557
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00862(15) 0.63878(10) -0.09320(7) 0.0355(3) Uani 1 1 d . . .
Cu2 Cu -0.08587(13) 0.60428(9) 0.06114(6) 0.0289(3) Uani 1 1 d . . .
I1 I 0.21719(6) 0.59834(4) 0.04709(3) 0.01992(16) Uani 1 1 d . . .
I2 I -0.06661(7) 0.50289(5) 0.20685(3) 0.02138(16) Uani 1 1 d . . .
N1 N -0.0228(8) 1.0980(6) -0.3037(4) 0.0197(16) Uani 1 1 d . . .
N2 N -0.1022(8) 0.7961(6) -0.0682(4) 0.0204(16) Uani 1 1 d . . .
N3 N -0.1540(8) 0.7746(5) 0.0005(4) 0.0195(16) Uani 1 1 d . . .
C1 C 0.0215(11) 1.1636(8) -0.3752(5) 0.034(2) Uani 1 1 d . . .
H1A H -0.0206 1.2533 -0.3833 0.051 Uiso 1 1 calc R . .
H1B H -0.0149 1.1103 -0.4241 0.051 Uiso 1 1 calc R . .
H1C H 0.1285 1.1695 -0.3640 0.051 Uiso 1 1 calc R . .
C2 C -0.1127(10) 1.1640(7) -0.2643(5) 0.0207(19) Uani 1 1 d . . .
H2A H -0.1447 1.2513 -0.2814 0.025 Uiso 1 1 calc R . .
C3 C -0.1583(9) 1.1080(7) -0.2003(5) 0.0182(18) Uani 1 1 d . . .
H3A H -0.2236 1.1549 -0.1753 0.022 Uiso 1 1 calc R . .
C4 C -0.1057(9) 0.9767(6) -0.1714(5) 0.0147(17) Uani 1 1 d . . .
C5 C -0.0177(9) 0.9102(7) -0.2158(5) 0.0207(19) Uani 1 1 d . . .
H5A H 0.0140 0.8220 -0.2009 0.025 Uiso 1 1 calc R . .
C6 C 0.0237(10) 0.9704(7) -0.2807(5) 0.0225(19) Uani 1 1 d . . .
H6A H 0.0839 0.9238 -0.3091 0.027 Uiso 1 1 calc R . .
C7 C -0.1474(9) 0.9209(6) -0.0988(5) 0.0143(17) Uani 1 1 d . . .
C8 C -0.2302(9) 0.9797(7) -0.0492(5) 0.0192(18) Uani 1 1 d . . .
H8A H -0.2748 1.0651 -0.0554 0.023 Uiso 1 1 calc R . .
C9 C -0.2333(9) 0.8848(7) 0.0117(5) 0.0191(19) Uani 1 1 d . . .
C10 C -0.3121(10) 0.8910(8) 0.0794(5) 0.023(2) Uani 1 1 d . . .
F1 F -0.2290(6) 0.8477(4) 0.1515(3) 0.0312(12) Uani 1 1 d . . .
F2 F -0.3555(7) 1.0179(4) 0.0909(3) 0.0418(15) Uani 1 1 d . . .
F3 F -0.4358(6) 0.8147(5) 0.0646(3) 0.0429(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.951(6) . ?
Cu1 I2 2.5066(11) 3_565 ?
Cu1 Cu2 2.5150(13) 3_565 ?
Cu1 I1 2.6796(13) . ?
Cu1 Cu2 2.9201(15) . ?
Cu2 N3 1.980(6) . ?
Cu2 Cu1 2.5150(13) 3_565 ?
Cu2 I2 2.5898(11) . ?
Cu2 I1 2.7657(11) 3_565 ?
Cu2 I1 2.8541(13) . ?
I1 Cu2 2.7657(11) 3_565 ?
I2 Cu1 2.5066(11) 3_565 ?
N1 C2 1.339(10) . ?
N1 C6 1.351(9) . ?
N1 C1 1.493(10) . ?
N2 C7 1.356(8) . ?
N2 N3 1.356(8) . ?
N3 C9 1.344(9) . ?
C2 C3 1.351(11) . ?
C3 C4 1.423(9) . ?
C4 C5 1.382(11) . ?
C4 C7 1.459(10) . ?
C5 C6 1.363(11) . ?
C7 C8 1.376(11) . ?
C8 C9 1.383(10) . ?
C9 C10 1.479(11) . ?
C10 F1 1.331(9) . ?
C10 F3 1.337(9) . ?
C10 F2 1.338(8) . ?

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
N2 Cu1 I2 144.77(19) . 3_565 ?
N2 Cu1 Cu2 147.58(19) . 3_565 ?
I2 Cu1 Cu2 62.09(3) 3_565 3_565 ?
N2 Cu1 I1 103.58(19) . . ?
I2 Cu1 I1 109.81(4) 3_565 . ?
Cu2 Cu1 I1 64.25(4) 3_565 . ?
N2 Cu1 Cu2 67.99(18) . . ?
I2 Cu1 Cu2 139.49(4) 3_565 . ?
Cu2 Cu1 Cu2 80.26(4) 3_565 . ?
I1 Cu1 Cu2 61.11(3) . . ?
N3 Cu2 Cu1 162.19(18) . 3_565 ?
N3 Cu2 I2 138.31(18) . . ?
Cu1 Cu2 I2 58.79(3) 3_565 . ?
N3 Cu2 I1 103.90(19) . 3_565 ?
Cu1 Cu2 I1 60.77(4) 3_565 3_565 ?
I2 Cu2 I1 104.80(4) . 3_565 ?
N3 Cu2 I1 100.0(2) . . ?
Cu1 Cu2 I1 76.42(4) 3_565 . ?
I2 Cu2 I1 102.52(4) . . ?
I1 Cu2 I1 102.54(4) 3_565 . ?
N3 Cu2 Cu1 65.00(18) . . ?
Cu1 Cu2 Cu1 99.74(4) 3_565 . ?
I2 Cu2 Cu1 154.17(5) . . ?
I1 Cu2 Cu1 71.68(4) 3_565 . ?
I1 Cu2 Cu1 55.28(3) . . ?
Cu1 I1 Cu2 54.99(3) . 3_565 ?
Cu1 I1 Cu2 63.61(4) . . ?
Cu2 I1 Cu2 77.46(4) 3_565 . ?
Cu1 I2 Cu2 59.11(3) 3_565 . ?
C2 N1 C6 120.2(7) . . ?
C2 N1 C1 119.8(6) . . ?
C6 N1 C1 120.0(7) . . ?
C7 N2 N3 108.7(6) . . ?
C7 N2 Cu1 140.1(5) . . ?
N3 N2 Cu1 111.2(4) . . ?
C9 N3 N2 107.6(6) . . ?
C9 N3 Cu2 136.8(5) . . ?
N2 N3 Cu2 115.4(4) . . ?
N1 C2 C3 122.1(7) . . ?
C2 C3 C4 119.5(8) . . ?
C5 C4 C3 116.4(7) . . ?
C5 C4 C7 124.5(6) . . ?
C3 C4 C7 119.1(7) . . ?
C6 C5 C4 121.8(7) . . ?
N1 C6 C5 119.9(7) . . ?
N2 C7 C8 108.6(6) . . ?
N2 C7 C4 122.3(7) . . ?
C8 C7 C4 129.0(6) . . ?
C7 C8 C9 105.4(6) . . ?
N3 C9 C8 109.7(7) . . ?
N3 C9 C10 121.2(7) . . ?
C8 C9 C10 129.0(7) . . ?
F1 C10 F3 105.6(6) . . ?
F1 C10 F2 107.3(6) . . ?
F3 C10 F2 106.2(7) . . ?
F1 C10 C9 113.2(7) . . ?
F3 C10 C9 112.7(6) . . ?
F2 C10 C9 111.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 Cu2 N3 3.0(3) . . . . ?
I2 Cu1 Cu2 N3 -149.1(2) 3_565 . . . ?
Cu2 Cu1 Cu2 N3 -170.3(2) 3_565 . . . ?
I1 Cu1 Cu2 N3 123.8(2) . . . . ?
N2 Cu1 Cu2 Cu1 173.3(2) . . . 3_565 ?
I2 Cu1 Cu2 Cu1 21.27(8) 3_565 . . 3_565 ?
Cu2 Cu1 Cu2 Cu1 0.0 3_565 . . 3_565 ?
I1 Cu1 Cu2 Cu1 -65.87(4) . . . 3_565 ?
N2 Cu1 Cu2 I2 -155.1(2) . . . . ?
I2 Cu1 Cu2 I2 52.84(17) 3_565 . . . ?
Cu2 Cu1 Cu2 I2 31.57(10) 3_565 . . . ?
I1 Cu1 Cu2 I2 -34.30(11) . . . . ?
N2 Cu1 Cu2 I1 118.7(2) . . . 3_565 ?
I2 Cu1 Cu2 I1 -33.36(8) 3_565 . . 3_565 ?
Cu2 Cu1 Cu2 I1 -54.63(3) 3_565 . . 3_565 ?
I1 Cu1 Cu2 I1 -120.50(3) . . . 3_565 ?
N2 Cu1 Cu2 I1 -120.8(2) . . . . ?
I2 Cu1 Cu2 I1 87.14(8) 3_565 . . . ?
Cu2 Cu1 Cu2 I1 65.87(4) 3_565 . . . ?
N2 Cu1 I1 Cu2 148.0(2) . . . 3_565 ?
I2 Cu1 I1 Cu2 -43.44(4) 3_565 . . 3_565 ?
Cu2 Cu1 I1 Cu2 92.96(4) . . . 3_565 ?
N2 Cu1 I1 Cu2 55.0(2) . . . . ?
I2 Cu1 I1 Cu2 -136.40(5) 3_565 . . . ?
Cu2 Cu1 I1 Cu2 -92.96(4) 3_565 . . . ?
N3 Cu2 I1 Cu1 -49.89(18) . . . . ?
Cu1 Cu2 I1 Cu1 112.28(4) 3_565 . . . ?
I2 Cu2 I1 Cu1 165.43(4) . . . . ?
I1 Cu2 I1 Cu1 56.92(3) 3_565 . . . ?
N3 Cu2 I1 Cu2 -106.81(19) . . . 3_565 ?
Cu1 Cu2 I1 Cu2 55.36(3) 3_565 . . 3_565 ?
I2 Cu2 I1 Cu2 108.51(4) . . . 3_565 ?
I1 Cu2 I1 Cu2 0.0 3_565 . . 3_565 ?
Cu1 Cu2 I1 Cu2 -56.92(3) . . . 3_565 ?
N3 Cu2 I2 Cu1 173.4(3) . . . 3_565 ?
I1 Cu2 I2 Cu1 41.35(4) 3_565 . . 3_565 ?
I1 Cu2 I2 Cu1 -65.43(4) . . . 3_565 ?
Cu1 Cu2 I2 Cu1 -37.10(12) . . . 3_565 ?
I2 Cu1 N2 C7 -34.3(11) 3_565 . . . ?
Cu2 Cu1 N2 C7 -170.0(6) 3_565 . . . ?
I1 Cu1 N2 C7 126.9(8) . . . . ?
Cu2 Cu1 N2 C7 177.6(9) . . . . ?
I2 Cu1 N2 N3 143.9(4) 3_565 . . . ?
Cu2 Cu1 N2 N3 8.1(8) 3_565 . . . ?
I1 Cu1 N2 N3 -54.9(5) . . . . ?
Cu2 Cu1 N2 N3 -4.2(4) . . . . ?
C7 N2 N3 C9 1.0(8) . . . . ?
Cu1 N2 N3 C9 -177.7(5) . . . . ?
C7 N2 N3 Cu2 -174.8(5) . . . . ?
Cu1 N2 N3 Cu2 6.4(7) . . . . ?
Cu1 Cu2 N3 C9 148.6(6) 3_565 . . . ?
I2 Cu2 N3 C9 -12.8(10) . . . . ?
I1 Cu2 N3 C9 119.6(8) 3_565 . . . ?
I1 Cu2 N3 C9 -134.7(8) . . . . ?
Cu1 Cu2 N3 C9 -178.6(9) . . . . ?
Cu1 Cu2 N3 N2 -37.2(11) 3_565 . . . ?
I2 Cu2 N3 N2 161.4(4) . . . . ?
I1 Cu2 N3 N2 -66.2(5) 3_565 . . . ?
I1 Cu2 N3 N2 39.5(5) . . . . ?
Cu1 Cu2 N3 N2 -4.4(4) . . . . ?
C6 N1 C2 C3 0.9(12) . . . . ?
C1 N1 C2 C3 178.7(8) . . . . ?
N1 C2 C3 C4 2.3(12) . . . . ?
C2 C3 C4 C5 -4.5(11) . . . . ?
C2 C3 C4 C7 175.8(7) . . . . ?
C3 C4 C5 C6 3.7(12) . . . . ?
C7 C4 C5 C6 -176.6(8) . . . . ?
C2 N1 C6 C5 -1.7(12) . . . . ?
C1 N1 C6 C5 -179.5(8) . . . . ?
C4 C5 C6 N1 -0.7(13) . . . . ?
N3 N2 C7 C8 -0.4(9) . . . . ?
Cu1 N2 C7 C8 177.8(7) . . . . ?
N3 N2 C7 C4 178.0(7) . . . . ?
Cu1 N2 C7 C4 -3.8(13) . . . . ?
C5 C4 C7 N2 -0.1(12) . . . . ?
C3 C4 C7 N2 179.6(7) . . . . ?
C5 C4 C7 C8 178.0(8) . . . . ?
C3 C4 C7 C8 -2.3(12) . . . . ?
N2 C7 C8 C9 -0.3(9) . . . . ?
C4 C7 C8 C9 -178.6(7) . . . . ?
N2 N3 C9 C8 -1.2(9) . . . . ?
Cu2 N3 C9 C8 173.3(6) . . . . ?
N2 N3 C9 C10 176.8(7) . . . . ?
Cu2 N3 C9 C10 -8.6(12) . . . . ?
C7 C8 C9 N3 1.0(9) . . . . ?
C7 C8 C9 C10 -176.9(8) . . . . ?
N3 C9 C10 F1 45.3(10) . . . . ?
C8 C9 C10 F1 -137.0(8) . . . . ?
N3 C9 C10 F3 -74.4(10) . . . . ?
C8 C9 C10 F3 103.3(9) . . . . ?
N3 C9 C10 F2 166.3(7) . . . . ?
C8 C9 C10 F2 -16.0(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.198
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1525215'
_audit_update_record             
;
2017-01-01 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 Cu4 I4 N6 O2'
_chemical_formula_weight         1596.75

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5250(4)
_cell_length_b                   9.6093(4)
_cell_length_c                   17.1221(7)
_cell_angle_alpha                98.411(3)
_cell_angle_beta                 92.127(4)
_cell_angle_gamma                99.493(3)
_cell_volume                     1365.84(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3728
_cell_measurement_theta_min      3.8970
_cell_measurement_theta_max      26.8350

_exptl_crystal_description       sheet
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    3.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2063
_exptl_absorpt_correction_T_max  0.5136
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            9674
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4803
_reflns_number_gt                3643
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0729P)²+0.9823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4803
_refine_ls_number_parameters     334
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42744(15) 0.62985(11) 0.08654(8) 0.0734(4) Uani 1 1 d . . .
Cu2 Cu 0.35691(13) 0.36199(10) 0.04010(7) 0.0580(3) Uani 1 1 d . . .
I1 I 0.66919(5) 0.46396(4) 0.08817(3) 0.03805(17) Uani 1 1 d . . .
I2 I 0.18845(6) 0.48115(5) 0.14335(3) 0.04555(18) Uani 1 1 d . . .
C1 C 1.0987(11) 1.1791(9) -0.2117(5) 0.058(2) Uani 1 1 d . . .
H1A H 1.1326 1.2803 -0.1974 0.087 Uiso 1 1 calc R . .
H1B H 1.0356 1.1598 -0.2609 0.087 Uiso 1 1 calc R . .
H1C H 1.1905 1.1332 -0.2173 0.087 Uiso 1 1 calc R . .
C2 C 0.9767(9) 1.2124(7) -0.0852(5) 0.0427(18) Uani 1 1 d . . .
H2A H 1.0225 1.3085 -0.0795 0.051 Uiso 1 1 calc R . .
C3 C 0.8817(8) 1.1620(7) -0.0271(5) 0.0410(17) Uani 1 1 d . . .
H3A H 0.8646 1.2246 0.0173 0.049 Uiso 1 1 calc R . .
C4 C 0.8126(8) 1.0185(7) -0.0355(4) 0.0342(16) Uani 1 1 d . . .
C5 C 0.8478(9) 0.9309(7) -0.1016(4) 0.0410(18) Uani 1 1 d . . .
H5A H 0.8060 0.8339 -0.1082 0.049 Uiso 1 1 calc R . .
C6 C 0.9406(9) 0.9813(7) -0.1569(5) 0.0461(19) Uani 1 1 d . . .
H6A H 0.9629 0.9192 -0.2004 0.055 Uiso 1 1 calc R . .
C7 C 0.7116(7) 0.9678(6) 0.0246(4) 0.0284(14) Uani 1 1 d . . .
C8 C 0.6630(8) 1.0504(7) 0.0898(4) 0.0355(16) Uani 1 1 d . . .
H8A H 0.6921 1.1485 0.1053 0.043 Uiso 1 1 calc R . .
C9 C 0.5605(8) 0.9544(7) 0.1273(4) 0.0344(16) Uani 1 1 d . . .
C10 C 0.4745(8) 0.9862(7) 0.1986(4) 0.0350(16) Uani 1 1 d . . .
C11 C 0.4590(9) 1.1255(8) 0.2271(5) 0.048(2) Uani 1 1 d . . .
H11A H 0.5053 1.1995 0.2015 0.058 Uiso 1 1 calc R . .
C12 C 0.3748(11) 1.1556(9) 0.2937(5) 0.063(2) Uani 1 1 d . . .
H12A H 0.3685 1.2499 0.3134 0.075 Uiso 1 1 calc R . .
C13 C 0.3010(12) 1.0476(10) 0.3308(5) 0.068(3) Uani 1 1 d . . .
H13A H 0.2410 1.0677 0.3740 0.081 Uiso 1 1 calc R . .
C14 C 0.3170(11) 0.9094(9) 0.3033(5) 0.062(2) Uani 1 1 d . . .
H14A H 0.2676 0.8358 0.3283 0.075 Uiso 1 1 calc R . .
C15 C 0.4052(10) 0.8781(8) 0.2390(5) 0.054(2) Uani 1 1 d . . .
H15A H 0.4184 0.7844 0.2226 0.065 Uiso 1 1 calc R . .
C16 C 0.0685(11) 1.2912(11) 0.5620(6) 0.072(3) Uani 1 1 d . . .
C17 C 0.2392(11) 1.3362(9) 0.5831(5) 0.055(2) Uani 1 1 d . A .
C18 C 0.2904(12) 1.4044(10) 0.6578(5) 0.064(2) Uani 1 1 d . . .
H18A H 0.2154 1.4266 0.6936 0.077 Uiso 1 1 calc R A .
C19 C 0.4508(13) 1.4411(10) 0.6815(6) 0.072(3) Uani 1 1 d . A .
H19A H 0.4821 1.4873 0.7326 0.086 Uiso 1 1 calc R . .
C20 C 0.5603(12) 1.4104(11) 0.6313(7) 0.074(3) Uani 1 1 d . . .
H20A H 0.6680 1.4364 0.6472 0.089 Uiso 1 1 calc R A .
C21 C 0.5142(13) 1.3405(12) 0.5561(7) 0.085(3) Uani 1 1 d . A .
H21A H 0.5914 1.3176 0.5219 0.102 Uiso 1 1 calc R . .
C22 C 0.3553(12) 1.3035(11) 0.5305(6) 0.072(3) Uani 1 1 d . . .
H22A H 0.3255 1.2577 0.4792 0.086 Uiso 1 1 calc R A .
C23 C 0.0026(10) 1.2652(10) 0.4785(5) 0.062(2) Uani 1 1 d . A .
C24 C -0.1291(12) 1.1600(12) 0.4565(7) 0.083(3) Uani 1 1 d . . .
H24A H -0.1724 1.1038 0.4929 0.099 Uiso 1 1 calc R A .
C25 C -0.1955(15) 1.1389(16) 0.3809(9) 0.104(4) Uani 1 1 d . A .
H25A H -0.2796 1.0639 0.3652 0.125 Uiso 1 1 calc R . .
C26 C -0.1398(15) 1.2269(18) 0.3276(8) 0.108(5) Uani 1 1 d . . .
H26A H -0.1916 1.2173 0.2779 0.129 Uiso 1 1 calc R A .
C27 C -0.0118(14) 1.3251(13) 0.3483(7) 0.084(3) Uani 1 1 d . A .
H27A H 0.0311 1.3801 0.3114 0.101 Uiso 1 1 calc R . .
C28 C 0.0606(12) 1.3481(11) 0.4251(6) 0.073(3) Uani 1 1 d . . .
H28A H 0.1483 1.4202 0.4393 0.087 Uiso 1 1 calc R A .
N1 N 0.6442(7) 0.8296(5) 0.0231(4) 0.0360(13) Uani 1 1 d . . .
N2 N 0.5514(7) 0.8232(5) 0.0846(3) 0.0361(13) Uani 1 1 d . . .
N3 N 1.0018(7) 1.1232(7) -0.1488(4) 0.0443(15) Uani 1 1 d . . .
O1 O -0.015(2) 1.230(2) 0.6115(12) 0.089(6) Uani 0.50 1 d PU A 1
O2 O -0.0298(19) 1.3021(16) 0.6179(9) 0.058(4) Uani 0.50 1 d PU A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.986(5) . ?
Cu1 Cu2 2.5445(14) . ?
Cu1 I2 2.5947(11) . ?
Cu1 I1 2.8074(14) . ?
Cu1 Cu2 2.8958(16) 2_665 ?
Cu1 I1 3.0369(14) 2_665 ?
Cu2 N1 1.993(5) 2_665 ?
Cu2 I2 2.5763(11) . ?
Cu2 I1 2.7323(12) . ?
Cu2 Cu1 2.8958(16) 2_665 ?
Cu2 I1 2.9717(13) 2_665 ?
I1 Cu2 2.9717(13) 2_665 ?
I1 Cu1 3.0369(14) 2_665 ?
C1 N3 1.490(9) . ?
C2 N3 1.331(10) . ?
C2 C3 1.398(10) . ?
C3 C4 1.392(9) . ?
C4 C5 1.382(10) . ?
C4 C7 1.453(9) . ?
C5 C6 1.349(10) . ?
C6 N3 1.362(9) . ?
C7 N1 1.353(7) . ?
C7 C8 1.389(9) . ?
C8 C9 1.406(9) . ?
C9 N2 1.350(8) . ?
C9 C10 1.467(10) . ?
C10 C11 1.386(10) . ?
C10 C15 1.395(10) . ?
C11 C12 1.390(11) . ?
C12 C13 1.372(12) . ?
C13 C14 1.373(12) . ?
C14 C15 1.381(11) . ?
C16 O1 1.28(2) . ?
C16 O2 1.300(18) . ?
C16 C23 1.487(13) . ?
C16 C17 1.464(13) . ?
C17 C18 1.369(12) . ?
C17 C22 1.406(13) . ?
C18 C19 1.384(14) . ?
C19 C20 1.331(15) . ?
C20 C21 1.374(15) . ?
C21 C22 1.380(14) . ?
C23 C28 1.353(13) . ?
C23 C24 1.381(13) . ?
C24 C25 1.366(17) . ?
C25 C26 1.378(18) . ?
C26 C27 1.319(16) . ?
C27 C28 1.402(14) . ?
N1 N2 1.343(8) . ?
N1 Cu2 1.993(5) 2_665 ?

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
N2 Cu1 Cu2 153.56(18) . . ?
N2 Cu1 I2 146.16(17) . . ?
Cu2 Cu1 I2 60.17(3) . . ?
N2 Cu1 I1 101.92(18) . . ?
Cu2 Cu1 I1 61.17(4) . . ?
I2 Cu1 I1 104.18(4) . . ?
N2 Cu1 Cu2 66.85(17) . 2_665 ?
Cu2 Cu1 Cu2 86.86(5) . 2_665 ?
I2 Cu1 Cu2 145.63(5) . 2_665 ?
I1 Cu1 Cu2 62.78(4) . 2_665 ?
N2 Cu1 I1 100.62(18) . 2_665 ?
Cu2 Cu1 I1 63.62(4) . 2_665 ?
I2 Cu1 I1 98.27(4) . 2_665 ?
I1 Cu1 I1 94.83(4) . 2_665 ?
Cu2 Cu1 I1 54.78(3) 2_665 2_665 ?
N1 Cu2 Cu1 160.26(16) 2_665 . ?
N1 Cu2 I2 138.44(16) 2_665 . ?
Cu1 Cu2 I2 60.88(3) . . ?
N1 Cu2 I1 105.17(17) 2_665 . ?
Cu1 Cu2 I1 64.17(4) . . ?
I2 Cu2 I1 106.84(4) . . ?
N1 Cu2 Cu1 67.11(16) 2_665 2_665 ?
Cu1 Cu2 Cu1 93.14(5) . 2_665 ?
I2 Cu2 Cu1 152.30(5) . 2_665 ?
I1 Cu2 Cu1 65.24(4) . 2_665 ?
N1 Cu2 I1 100.74(18) 2_665 2_665 ?
Cu1 Cu2 I1 66.28(4) . 2_665 ?
I2 Cu2 I1 100.36(4) . 2_665 ?
I1 Cu2 I1 97.94(3) . 2_665 ?
Cu1 Cu2 I1 57.15(3) 2_665 2_665 ?
Cu2 I1 Cu1 54.67(3) . . ?
Cu2 I1 Cu2 82.06(3) . 2_665 ?
Cu1 I1 Cu2 60.06(3) . 2_665 ?
Cu2 I1 Cu1 59.98(3) . 2_665 ?
Cu1 I1 Cu1 85.17(4) . 2_665 ?
Cu2 I1 Cu1 50.09(3) 2_665 2_665 ?
Cu2 I2 Cu1 58.95(3) . . ?
N3 C2 C3 120.1(6) . . ?
C4 C3 C2 120.2(7) . . ?
C5 C4 C3 116.7(6) . . ?
C5 C4 C7 123.5(6) . . ?
C3 C4 C7 119.7(6) . . ?
C6 C5 C4 122.2(6) . . ?
C5 C6 N3 119.9(7) . . ?
N1 C7 C8 109.2(6) . . ?
N1 C7 C4 124.0(6) . . ?
C8 C7 C4 126.8(6) . . ?
C7 C8 C9 105.4(5) . . ?
N2 C9 C8 107.4(6) . . ?
N2 C9 C10 124.7(6) . . ?
C8 C9 C10 127.9(6) . . ?
C11 C10 C15 118.2(7) . . ?
C11 C10 C9 120.4(6) . . ?
C15 C10 C9 121.4(6) . . ?
C12 C11 C10 120.5(7) . . ?
C11 C12 C13 120.7(8) . . ?
C12 C13 C14 119.1(8) . . ?
C15 C14 C13 121.0(7) . . ?
C14 C15 C10 120.4(7) . . ?
O1 C16 O2 32.2(9) . . ?
O1 C16 C23 116.9(12) . . ?
O2 C16 C23 118.3(11) . . ?
O1 C16 C17 117.2(13) . . ?
O2 C16 C17 118.2(11) . . ?
C23 C16 C17 122.0(8) . . ?
C18 C17 C22 117.8(9) . . ?
C18 C17 C16 120.0(8) . . ?
C22 C17 C16 122.1(8) . . ?
C17 C18 C19 121.7(9) . . ?
C20 C19 C18 120.2(9) . . ?
C19 C20 C21 120.0(10) . . ?
C20 C21 C22 121.2(10) . . ?
C17 C22 C21 119.1(9) . . ?
C28 C23 C24 119.1(10) . . ?
C28 C23 C16 121.9(9) . . ?
C24 C23 C16 118.8(9) . . ?
C23 C24 C25 119.5(11) . . ?
C26 C25 C24 121.1(12) . . ?
C27 C26 C25 118.9(12) . . ?
C26 C27 C28 121.2(12) . . ?
C23 C28 C27 119.9(10) . . ?
N2 N1 C7 107.8(5) . . ?
N2 N1 Cu2 112.3(4) . 2_665 ?
C7 N1 Cu2 139.9(5) . 2_665 ?
N1 N2 C9 110.2(5) . . ?
N1 N2 Cu1 113.5(4) . . ?
C9 N2 Cu1 136.2(5) . . ?
C2 N3 C6 120.8(6) . . ?
C2 N3 C1 119.6(6) . . ?
C6 N3 C1 119.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.138
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1525212'
_audit_update_record             
;
2017-01-01 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2-RT
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cu4 F6 I4 N6'
_chemical_formula_weight         1216.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

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

_cell_length_a                   9.3659(3)
_cell_length_b                   9.8423(2)
_cell_length_c                   16.7265(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.865(3)
_cell_angle_gamma                90.00
_cell_volume                     1503.18(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4894
_cell_measurement_theta_min      0.67309
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    6.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2293
_exptl_absorpt_correction_T_max  0.2751
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            10017
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2634
_reflns_number_gt                2253
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0206P)²+1.7893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2634
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40741(9) 0.10560(6) 0.06150(4) 0.0643(2) Uani 1 1 d . . .
Cu2 Cu 0.50132(10) 0.13371(7) -0.09275(4) 0.0726(2) Uani 1 1 d . . .
I1 I 0.71379(4) 0.10006(3) 0.046594(18) 0.04362(10) Uani 1 1 d . . .
I2 I 0.43276(4) 0.00433(3) 0.205779(18) 0.04666(11) Uani 1 1 d . . .
C1 C 0.1891(6) 0.3935(5) 0.0789(3) 0.0478(12) Uani 1 1 d . . .
C2 C 0.2658(5) 0.3850(4) 0.0116(3) 0.0360(10) Uani 1 1 d . . .
C3 C 0.2682(5) 0.4780(4) -0.0494(3) 0.0399(11) Uani 1 1 d . . .
H3 H 0.2240 0.5631 -0.0561 0.048 Uiso 1 1 calc R . .
C4 C 0.3509(5) 0.4169(4) -0.0989(2) 0.0337(10) Uani 1 1 d . . .
C5 C 0.3925(5) 0.4730(4) -0.1710(3) 0.0346(10) Uani 1 1 d . . .
C6 C 0.3438(5) 0.6020(4) -0.1997(3) 0.0439(11) Uani 1 1 d . . .
H6 H 0.2806 0.6501 -0.1745 0.053 Uiso 1 1 calc R . .
C7 C 0.3885(5) 0.6575(4) -0.2643(3) 0.0457(12) Uani 1 1 d . . .
H7 H 0.3566 0.7442 -0.2817 0.055 Uiso 1 1 calc R . .
C8 C 0.5244(6) 0.6571(6) -0.3731(3) 0.0663(16) Uani 1 1 d . . .
H8A H 0.4420 0.7010 -0.4080 0.099 Uiso 1 1 calc R . .
H8B H 0.5631 0.5897 -0.4040 0.099 Uiso 1 1 calc R . .
H8C H 0.5987 0.7233 -0.3524 0.099 Uiso 1 1 calc R . .
C9 C 0.5211(6) 0.4652(5) -0.2798(3) 0.0499(12) Uani 1 1 d . . .
H9 H 0.5803 0.4178 -0.3080 0.060 Uiso 1 1 calc R . .
C10 C 0.4804(6) 0.4050(4) -0.2146(3) 0.0469(12) Uani 1 1 d . . .
H10 H 0.5121 0.3173 -0.1993 0.056 Uiso 1 1 calc R . .
N1 N 0.3417(4) 0.2738(3) 0.0002(2) 0.0405(9) Uani 1 1 d . . .
N2 N 0.3929(4) 0.2920(3) -0.0691(2) 0.0390(9) Uani 1 1 d . . .
N3 N 0.4772(4) 0.5911(4) -0.3036(2) 0.0453(10) Uani 1 1 d . . .
F1 F 0.1487(5) 0.5184(3) 0.0911(2) 0.0995(14) Uani 1 1 d . . .
F2 F 0.2692(4) 0.3509(3) 0.15043(17) 0.0725(9) Uani 1 1 d . . .
F3 F 0.0697(4) 0.3176(5) 0.0666(2) 0.1004(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.972(3) . ?
Cu1 Cu2 2.5204(8) 3_655 ?
Cu1 I2 2.5727(7) . ?
Cu1 I1 2.7823(8) 3_655 ?
Cu1 Cu2 2.9184(9) . ?
Cu1 I1 2.9356(9) . ?
Cu2 N2 1.947(3) . ?
Cu2 I2 2.5142(7) 3_655 ?
Cu2 Cu1 2.5204(8) 3_655 ?
Cu2 I1 2.7271(9) . ?
I1 Cu1 2.7823(8) 3_655 ?
I2 Cu2 2.5142(7) 3_655 ?
C1 F1 1.315(5) . ?
C1 F3 1.322(6) . ?
C1 F2 1.331(6) . ?
C1 C2 1.466(6) . ?
C2 N1 1.342(5) . ?
C2 C3 1.374(6) . ?
C3 C4 1.390(6) . ?
C4 N2 1.352(5) . ?
C4 C5 1.457(6) . ?
C5 C10 1.387(6) . ?
C5 C6 1.398(5) . ?
C6 C7 1.356(6) . ?
C7 N3 1.339(6) . ?
C8 N3 1.484(6) . ?
C9 N3 1.338(6) . ?
C9 C10 1.368(6) . ?
N1 N2 1.361(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cu2 160.78(10) . 3_655 ?
N1 Cu1 I2 140.00(10) . . ?
Cu2 Cu1 I2 59.15(2) 3_655 . ?
N1 Cu1 I1 103.75(11) . 3_655 ?
Cu2 Cu1 I1 61.66(2) 3_655 3_655 ?
I2 Cu1 I1 105.47(2) . 3_655 ?
N1 Cu1 Cu2 65.23(10) . . ?
Cu2 Cu1 Cu2 96.71(3) 3_655 . ?
I2 Cu1 Cu2 152.00(3) . . ?
I1 Cu1 Cu2 69.77(2) 3_655 . ?
N1 Cu1 I1 99.73(11) . . ?
Cu2 Cu1 I1 72.99(3) 3_655 . ?
I2 Cu1 I1 100.64(3) . . ?
I1 Cu1 I1 101.33(2) 3_655 . ?
Cu2 Cu1 I1 55.53(2) . . ?
N2 Cu2 I2 144.23(11) . 3_655 ?
N2 Cu2 Cu1 150.86(10) . 3_655 ?
I2 Cu2 Cu1 61.46(2) 3_655 3_655 ?
N2 Cu2 I1 103.75(11) . . ?
I2 Cu2 I1 108.81(3) 3_655 . ?
Cu1 Cu2 I1 63.90(2) 3_655 . ?
N2 Cu2 Cu1 67.85(10) . . ?
I2 Cu2 Cu1 141.85(3) 3_655 . ?
Cu1 Cu2 Cu1 83.29(3) 3_655 . ?
I1 Cu2 Cu1 62.56(2) . . ?
Cu2 I1 Cu1 54.44(2) . 3_655 ?
Cu2 I1 Cu1 61.92(2) . . ?
Cu1 I1 Cu1 78.67(2) 3_655 . ?
Cu2 I2 Cu1 59.39(2) 3_655 . ?
F1 C1 F3 106.8(5) . . ?
F1 C1 F2 106.2(4) . . ?
F3 C1 F2 104.5(4) . . ?
F1 C1 C2 112.3(4) . . ?
F3 C1 C2 112.9(4) . . ?
F2 C1 C2 113.5(4) . . ?
N1 C2 C3 109.9(4) . . ?
N1 C2 C1 121.4(4) . . ?
C3 C2 C1 128.6(4) . . ?
C2 C3 C4 104.9(3) . . ?
N2 C4 C3 109.2(3) . . ?
N2 C4 C5 122.7(4) . . ?
C3 C4 C5 128.1(4) . . ?
C10 C5 C6 116.3(4) . . ?
C10 C5 C4 123.5(4) . . ?
C6 C5 C4 120.2(4) . . ?
C7 C6 C5 120.3(4) . . ?
N3 C7 C6 122.0(4) . . ?
N3 C9 C10 121.1(4) . . ?
C9 C10 C5 120.9(4) . . ?
C2 N1 N2 108.2(3) . . ?
C2 N1 Cu1 136.4(3) . . ?
N2 N1 Cu1 115.2(2) . . ?
C4 N2 N1 107.7(3) . . ?
C4 N2 Cu2 140.8(3) . . ?
N1 N2 Cu2 111.5(2) . . ?
C7 N3 C9 119.3(4) . . ?
C7 N3 C8 119.8(4) . . ?
C9 N3 C8 120.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.092
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1525213'
_audit_update_record             
;
2017-01-01 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_1                   
;
PROBLEM: Deprecated RES file style based SQUEEZE job ....          ! Note
RESPONSE: The guest acetonitrile  molecule is very disordered.
;
# Added during the CSD deposition process: Sunday 01 January 2017 05:47 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cu4 I4 N6'
_chemical_formula_weight         1232.33

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   pnma

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

_cell_length_a                   23.146(3)
_cell_length_b                   18.2397(18)
_cell_length_c                   9.1304(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3854.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1236
_cell_measurement_theta_min      3.4580
_cell_measurement_theta_max      19.0160

_exptl_crystal_description       sheet
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1396
_exptl_absorpt_correction_T_max  0.4107
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            14303
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_sigmaI/netI    0.1567
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3499
_reflns_number_gt                1438
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.317 0.250 0.199 159 96 ' '
2 0.817 0.250 0.301 159 96 ' '
3 0.683 0.750 -0.199 159 96 ' '
4 0.183 0.750 -0.301 160 96 ' '
5 0.125 0.750 0.185 7 2 ' '
6 0.625 0.750 0.315 7 2 ' '
7 0.375 0.250 0.685 7 2 ' '
8 0.875 0.250 0.815 7 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; ?
;
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3499
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2097
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.11541(13) 0.17771(13) 1.0295(3) 0.0984(10) Uani 1 1 d . . .
Cu2 Cu 0.02729(12) 0.18240(11) 0.8114(3) 0.0841(8) Uani 1 1 d . . .
I1 I 0.14516(8) 0.2500 0.77735(18) 0.0667(6) Uani 1 2 d S . .
I2 I -0.02339(8) 0.2500 0.59393(19) 0.0767(6) Uani 1 2 d S . .
I3 I -0.01214(8) 0.2500 1.05509(18) 0.0683(6) Uani 1 2 d S . .
I4 I 0.15597(8) 0.2500 1.24394(18) 0.0756(6) Uani 1 2 d S . .
C1 C -0.1466(8) -0.0632(10) 0.440(2) 0.084(6) Uani 1 1 d . . .
H1A H -0.1471 -0.1154 0.4274 0.125 Uiso 1 1 calc R . .
H1B H -0.1410 -0.0398 0.3471 0.125 Uiso 1 1 calc R . .
H1C H -0.1826 -0.0475 0.4818 0.125 Uiso 1 1 calc R . .
C2 C -0.0661(9) -0.0948(10) 0.588(2) 0.078(6) Uani 1 1 d . . .
H2 H -0.0731 -0.1434 0.5626 0.094 Uiso 1 1 calc R . .
C3 C -0.0188(9) -0.0775(9) 0.682(2) 0.079(6) Uani 1 1 d . . .
H3 H 0.0067 -0.1139 0.7126 0.094 Uiso 1 1 calc R . .
C4 C -0.0114(7) -0.0065(8) 0.7270(16) 0.051(4) Uani 1 1 d . . .
C5 C -0.0480(8) 0.0444(9) 0.6672(18) 0.062(5) Uani 1 1 d . . .
H5 H -0.0435 0.0933 0.6936 0.074 Uiso 1 1 calc R . .
C6 C -0.0906(8) 0.0267(9) 0.5714(18) 0.064(5) Uani 1 1 d . . .
H6 H -0.1132 0.0633 0.5297 0.076 Uiso 1 1 calc R . .
C7 C 0.0354(7) 0.0119(8) 0.8242(15) 0.045(4) Uani 1 1 d . . .
C8 C 0.0739(8) -0.0380(9) 0.8992(18) 0.066(5) Uani 1 1 d . . .
H8 H 0.0757 -0.0888 0.8920 0.079 Uiso 1 1 calc R . .
C9 C 0.1074(7) 0.0085(9) 0.9844(14) 0.048(4) Uani 1 1 d . . .
C10 C 0.1560(4) -0.0162(7) 1.0840(11) 0.056(4) Uani 1 1 d G . .
C11 C 0.1906(6) 0.0325(5) 1.1615(13) 0.066(5) Uani 1 1 d G . .
H11A H 0.1864 0.0827 1.1476 0.079 Uiso 1 1 calc R . .
C12 C 0.2314(5) 0.0061(9) 1.2599(12) 0.099(8) Uani 1 1 d G . .
H12A H 0.2546 0.0387 1.3118 0.118 Uiso 1 1 calc R . .
C13 C 0.2376(5) -0.0689(10) 1.2808(12) 0.096(7) Uani 1 1 d G . .
H13A H 0.2650 -0.0866 1.3466 0.115 Uiso 1 1 calc R . .
C14 C 0.2030(7) -0.1176(6) 1.2032(15) 0.107(8) Uani 1 1 d G . .
H14A H 0.2072 -0.1679 1.2172 0.128 Uiso 1 1 calc R . .
C15 C 0.1622(6) -0.0913(6) 1.1048(13) 0.077(5) Uani 1 1 d G . .
H15A H 0.1390 -0.1239 1.0529 0.092 Uiso 1 1 calc R . .
N1 N 0.0927(7) 0.0785(6) 0.9584(12) 0.057(4) Uani 1 1 d . . .
N2 N 0.0488(5) 0.0823(7) 0.8614(14) 0.052(3) Uani 1 1 d . . .
N3 N -0.0998(7) -0.0433(8) 0.5374(14) 0.062(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.993(12) . ?
Cu1 I4 2.540(3) . ?
Cu1 Cu1 2.637(5) 8_565 ?
Cu1 I1 2.741(3) . ?
Cu1 Cu2 2.852(4) . ?
Cu2 N2 1.947(13) . ?
Cu2 Cu2 2.466(4) 8_565 ?
Cu2 I2 2.615(3) . ?
Cu2 I3 2.703(3) . ?
Cu2 I1 3.010(3) . ?
I1 Cu1 2.741(3) 8_565 ?
I1 Cu2 3.010(3) 8_565 ?
I2 Cu2 2.615(3) 8_565 ?
I3 Cu2 2.703(3) 8_565 ?
I4 Cu1 2.540(3) 8_565 ?
C1 N3 1.44(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N3 1.31(2) . ?
C2 C3 1.43(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 C7 1.44(2) . ?
C5 C6 1.36(2) . ?
C5 H5 0.9300 . ?
C6 N3 1.331(18) . ?
C6 H6 0.9300 . ?
C7 N2 1.364(17) . ?
C7 C8 1.45(2) . ?
C8 C9 1.39(2) . ?
C8 H8 0.9300 . ?
C9 N1 1.343(18) . ?
C9 C10 1.514(17) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
N1 N2 1.349(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 I4 145.1(4) . . ?
N1 Cu1 Cu1 155.2(4) . 8_565 ?
I4 Cu1 Cu1 58.73(6) . 8_565 ?
N1 Cu1 I1 103.3(3) . . ?
I4 Cu1 I1 107.75(10) . . ?
Cu1 Cu1 I1 61.25(5) 8_565 . ?
N1 Cu1 Cu2 67.1(4) . . ?
I4 Cu1 Cu2 141.90(12) . . ?
Cu1 Cu1 Cu2 88.28(6) 8_565 . ?
I1 Cu1 Cu2 65.09(9) . . ?
N2 Cu2 Cu2 159.7(4) . 8_565 ?
N2 Cu2 I2 137.3(4) . . ?
Cu2 Cu2 I2 61.87(5) 8_565 . ?
N2 Cu2 I3 108.7(4) . . ?
Cu2 Cu2 I3 62.86(5) 8_565 . ?
I2 Cu2 I3 104.98(9) . . ?
N2 Cu2 Cu1 68.0(4) . . ?
Cu2 Cu2 Cu1 91.72(6) 8_565 . ?
I2 Cu2 Cu1 149.90(11) . . ?
I3 Cu2 Cu1 71.35(9) . . ?
N2 Cu2 I1 100.2(4) . . ?
Cu2 Cu2 I1 65.82(4) 8_565 . ?
I2 Cu2 I1 97.76(9) . . ?
I3 Cu2 I1 101.78(9) . . ?
Cu1 Cu2 I1 55.68(8) . . ?
Cu1 I1 Cu1 57.51(10) 8_565 . ?
Cu1 I1 Cu2 83.26(9) 8_565 . ?
Cu1 I1 Cu2 59.24(8) . . ?
Cu1 I1 Cu2 59.24(8) 8_565 8_565 ?
Cu1 I1 Cu2 83.26(9) . 8_565 ?
Cu2 I1 Cu2 48.36(9) . 8_565 ?
Cu2 I2 Cu2 56.26(10) 8_565 . ?
Cu2 I3 Cu2 54.29(10) . 8_565 ?
Cu1 I4 Cu1 62.54(12) . 8_565 ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 C3 120.8(16) . . ?
N3 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.0(17) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 116.4(17) . . ?
C5 C4 C7 123.5(15) . . ?
C3 C4 C7 120.0(16) . . ?
C6 C5 C4 123.1(16) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N3 C6 C5 119.7(16) . . ?
N3 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C7 C4 123.1(14) . . ?
N2 C7 C8 109.5(13) . . ?
C4 C7 C8 127.4(14) . . ?
C9 C8 C7 103.0(14) . . ?
C9 C8 H8 128.5 . . ?
C7 C8 H8 128.5 . . ?
N1 C9 C8 109.8(15) . . ?
N1 C9 C10 125.3(14) . . ?
C8 C9 C10 124.8(15) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 122.9(11) . . ?
C15 C10 C9 116.9(11) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
C9 N1 N2 110.9(12) . . ?
C9 N1 Cu1 137.6(12) . . ?
N2 N1 Cu1 111.5(10) . . ?
N1 N2 C7 106.7(12) . . ?
N1 N2 Cu2 113.2(10) . . ?
C7 N2 Cu2 140.0(11) . . ?
C2 N3 C6 120.8(16) . . ?
C2 N3 C1 119.0(16) . . ?
C6 N3 C1 120.2(16) . . ?

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
N1 Cu1 Cu2 N2 2.4(6) . . . . ?
I4 Cu1 Cu2 N2 -152.3(4) . . . . ?
Cu1 Cu1 Cu2 N2 179.3(4) 8_565 . . . ?
I1 Cu1 Cu2 N2 120.4(4) . . . . ?
N1 Cu1 Cu2 Cu2 -177.0(4) . . . 8_565 ?
I4 Cu1 Cu2 Cu2 28.4(2) . . . 8_565 ?
Cu1 Cu1 Cu2 Cu2 0.0 8_565 . . 8_565 ?
I1 Cu1 Cu2 Cu2 -58.89(4) . . . 8_565 ?
N1 Cu1 Cu2 I2 -149.7(4) . . . . ?
I4 Cu1 Cu2 I2 55.7(4) . . . . ?
Cu1 Cu1 Cu2 I2 27.3(2) 8_565 . . . ?
I1 Cu1 Cu2 I2 -31.6(2) . . . . ?
N1 Cu1 Cu2 I3 122.5(4) . . . . ?
I4 Cu1 Cu2 I3 -32.2(2) . . . . ?
Cu1 Cu1 Cu2 I3 -60.54(4) 8_565 . . . ?
I1 Cu1 Cu2 I3 -119.43(7) . . . . ?
N1 Cu1 Cu2 I1 -118.1(4) . . . . ?
I4 Cu1 Cu2 I1 87.3(2) . . . . ?
Cu1 Cu1 Cu2 I1 58.89(4) 8_565 . . . ?
N1 Cu1 I1 Cu1 159.2(5) . . . 8_565 ?
I4 Cu1 I1 Cu1 -37.13(13) . . . 8_565 ?
Cu2 Cu1 I1 Cu1 102.54(7) . . . 8_565 ?
N1 Cu1 I1 Cu2 56.6(5) . . . . ?
I4 Cu1 I1 Cu2 -139.67(13) . . . . ?
Cu1 Cu1 I1 Cu2 -102.54(7) 8_565 . . . ?
N1 Cu1 I1 Cu2 101.5(5) . . . 8_565 ?
I4 Cu1 I1 Cu2 -94.76(11) . . . 8_565 ?
Cu1 Cu1 I1 Cu2 -57.63(6) 8_565 . . 8_565 ?
Cu2 Cu1 I1 Cu2 44.91(9) . . . 8_565 ?
N2 Cu2 I1 Cu1 -110.3(4) . . . 8_565 ?
Cu2 Cu2 I1 Cu1 54.26(6) 8_565 . . 8_565 ?
I2 Cu2 I1 Cu1 108.62(9) . . . 8_565 ?
I3 Cu2 I1 Cu1 1.46(8) . . . 8_565 ?
Cu1 Cu2 I1 Cu1 -56.00(10) . . . 8_565 ?
N2 Cu2 I1 Cu1 -54.3(4) . . . . ?
Cu2 Cu2 I1 Cu1 110.27(7) 8_565 . . . ?
I2 Cu2 I1 Cu1 164.62(10) . . . . ?
I3 Cu2 I1 Cu1 57.46(8) . . . . ?
N2 Cu2 I1 Cu2 -164.6(4) . . . 8_565 ?
I2 Cu2 I1 Cu2 54.35(8) . . . 8_565 ?
I3 Cu2 I1 Cu2 -52.81(8) . . . 8_565 ?
Cu1 Cu2 I1 Cu2 -110.27(7) . . . 8_565 ?
N2 Cu2 I2 Cu2 -171.4(5) . . . 8_565 ?
I3 Cu2 I2 Cu2 47.26(11) . . . 8_565 ?
Cu1 Cu2 I2 Cu2 -31.3(3) . . . 8_565 ?
I1 Cu2 I2 Cu2 -57.20(8) . . . 8_565 ?
N2 Cu2 I3 Cu2 159.9(4) . . . 8_565 ?
I2 Cu2 I3 Cu2 -46.71(11) . . . 8_565 ?
Cu1 Cu2 I3 Cu2 102.04(7) . . . 8_565 ?
I1 Cu2 I3 Cu2 54.75(8) . . . 8_565 ?
N1 Cu1 I4 Cu1 -170.2(8) . . . 8_565 ?
I1 Cu1 I4 Cu1 38.25(13) . . . 8_565 ?
Cu2 Cu1 I4 Cu1 -33.8(2) . . . 8_565 ?
N3 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 -5(2) . . . . ?
C2 C3 C4 C7 178.8(15) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C7 C4 C5 C6 177.5(15) . . . . ?
C4 C5 C6 N3 3(3) . . . . ?
C5 C4 C7 N2 -3(2) . . . . ?
C3 C4 C7 N2 173.2(15) . . . . ?
C5 C4 C7 C8 176.0(14) . . . . ?
C3 C4 C7 C8 -8(2) . . . . ?
N2 C7 C8 C9 2.6(16) . . . . ?
C4 C7 C8 C9 -176.1(15) . . . . ?
C7 C8 C9 N1 -2.7(16) . . . . ?
C7 C8 C9 C10 -178.9(12) . . . . ?
N1 C9 C10 C11 0.8(18) . . . . ?
C8 C9 C10 C11 176.4(11) . . . . ?
N1 C9 C10 C15 175.8(11) . . . . ?
C8 C9 C10 C15 -8.5(17) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 174.9(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -175.2(10) . . . . ?
C8 C9 N1 N2 1.9(17) . . . . ?
C10 C9 N1 N2 178.2(12) . . . . ?
C8 C9 N1 Cu1 178.6(11) . . . . ?
C10 C9 N1 Cu1 -5(2) . . . . ?
I4 Cu1 N1 C9 -28(2) . . . . ?
Cu1 Cu1 N1 C9 172.7(10) 8_565 . . . ?
I1 Cu1 N1 C9 124.6(14) . . . . ?
Cu2 Cu1 N1 C9 179.9(16) . . . . ?
I4 Cu1 N1 N2 149.1(7) . . . . ?
Cu1 Cu1 N1 N2 -10.6(16) 8_565 . . . ?
I1 Cu1 N1 N2 -58.7(10) . . . . ?
Cu2 Cu1 N1 N2 -3.4(8) . . . . ?
C9 N1 N2 C7 -0.2(16) . . . . ?
Cu1 N1 N2 C7 -177.8(9) . . . . ?
C9 N1 N2 Cu2 -177.4(9) . . . . ?
Cu1 N1 N2 Cu2 5.0(11) . . . . ?
C4 C7 N2 N1 177.2(13) . . . . ?
C8 C7 N2 N1 -1.5(16) . . . . ?
C4 C7 N2 Cu2 -7(2) . . . . ?
C8 C7 N2 Cu2 174.5(11) . . . . ?
Cu2 Cu2 N2 N1 -1.6(18) 8_565 . . . ?
I2 Cu2 N2 N1 156.2(7) . . . . ?
I3 Cu2 N2 N1 -63.4(10) . . . . ?
Cu1 Cu2 N2 N1 -3.5(8) . . . . ?
I1 Cu2 N2 N1 42.8(10) . . . . ?
Cu2 Cu2 N2 C7 -177.4(10) 8_565 . . . ?
I2 Cu2 N2 C7 -19.6(18) . . . . ?
I3 Cu2 N2 C7 120.8(15) . . . . ?
Cu1 Cu2 N2 C7 -179.3(16) . . . . ?
I1 Cu2 N2 C7 -133.0(15) . . . . ?
C3 C2 N3 C6 0(3) . . . . ?
C3 C2 N3 C1 178.8(16) . . . . ?
C5 C6 N3 C2 -4(3) . . . . ?
C5 C6 N3 C1 177.4(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.189
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1525214'
_audit_update_record             
;
2017-01-01 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cu4 I4 N6'
_chemical_formula_weight         1232.33

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3998(6)
_cell_length_b                   9.9053(5)
_cell_length_c                   10.7689(6)
_cell_angle_alpha                96.490(5)
_cell_angle_beta                 91.848(5)
_cell_angle_gamma                105.378(6)
_cell_volume                     856.57(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2472
_cell_measurement_theta_min      3.7660
_cell_measurement_theta_max      26.0420

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    6.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1001
_exptl_absorpt_correction_T_max  0.3754
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            7094
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2999
_reflns_number_gt                2338
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0187P)²+0.1030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2999
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33994(10) 0.33736(6) 0.43844(7) 0.0640(2) Uani 1 1 d . . .
Cu2 Cu 0.44426(9) 0.56334(6) 0.33467(7) 0.0614(2) Uani 1 1 d . . .
I1 I 0.68698(5) 0.43809(3) 0.38897(3) 0.04836(12) Uani 1 1 d . . .
I2 I 0.20068(5) 0.37103(3) 0.22958(4) 0.06292(15) Uani 1 1 d . . .
C1 C -0.1308(8) -0.3061(5) 0.1346(5) 0.0667(18) Uani 1 1 d . . .
H1A H -0.1257 -0.4017 0.1357 0.100 Uiso 1 1 calc R . .
H1B H -0.0916 -0.2738 0.0575 0.100 Uiso 1 1 calc R . .
H1C H -0.2432 -0.3021 0.1415 0.100 Uiso 1 1 calc R . .
C2 C 0.0591(7) -0.2699(5) 0.3174(5) 0.0499(14) Uani 1 1 d . . .
H2 H 0.0482 -0.3665 0.3051 0.060 Uiso 1 1 calc R . .
C3 C 0.1631(6) -0.1880(5) 0.4142(5) 0.0441(13) Uani 1 1 d . . .
H3 H 0.2214 -0.2293 0.4665 0.053 Uiso 1 1 calc R . .
C4 C 0.1815(6) -0.0435(4) 0.4343(4) 0.0310(11) Uani 1 1 d . . .
C5 C 0.0861(6) 0.0093(5) 0.3541(5) 0.0411(13) Uani 1 1 d . . .
H5 H 0.0911 0.1049 0.3661 0.049 Uiso 1 1 calc R . .
C6 C -0.0134(6) -0.0754(5) 0.2592(5) 0.0440(13) Uani 1 1 d . . .
H6 H -0.0738 -0.0371 0.2058 0.053 Uiso 1 1 calc R . .
C7 C 0.2938(6) 0.0440(4) 0.5345(5) 0.0324(11) Uani 1 1 d . . .
C8 C 0.3646(6) 0.0009(4) 0.6344(5) 0.0355(11) Uani 1 1 d . . .
H8 H 0.3516 -0.0915 0.6506 0.043 Uiso 1 1 calc R . .
C9 C 0.4594(6) 0.1228(4) 0.7066(4) 0.0345(11) Uani 1 1 d . . .
C10 C 0.5598(6) 0.1366(5) 0.8222(5) 0.0391(12) Uani 1 1 d . . .
C11 C 0.6201(6) 0.0264(5) 0.8514(5) 0.0455(13) Uani 1 1 d . . .
H11 H 0.5947 -0.0571 0.7967 0.055 Uiso 1 1 calc R . .
C12 C 0.7168(7) 0.0374(6) 0.9594(6) 0.0577(16) Uani 1 1 d . . .
H12 H 0.7572 -0.0378 0.9764 0.069 Uiso 1 1 calc R . .
C13 C 0.7534(8) 0.1572(7) 1.0411(6) 0.0697(19) Uani 1 1 d . . .
H13 H 0.8196 0.1644 1.1137 0.084 Uiso 1 1 calc R . .
C14 C 0.6933(8) 0.2679(6) 1.0170(6) 0.0702(19) Uani 1 1 d . . .
H14 H 0.7174 0.3495 1.0741 0.084 Uiso 1 1 calc R . .
C15 C 0.5963(7) 0.2590(5) 0.9078(5) 0.0565(16) Uani 1 1 d . . .
H15 H 0.5558 0.3345 0.8918 0.068 Uiso 1 1 calc R . .
N3 N -0.0263(5) -0.2152(4) 0.2409(4) 0.0439(11) Uani 1 1 d . . .
N1 N 0.3421(5) 0.1872(3) 0.5444(4) 0.0369(10) Uani 1 1 d . . .
N2 N 0.4446(5) 0.2354(4) 0.6489(4) 0.0406(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.978(4) . ?
Cu1 Cu2 2.5720(9) . ?
Cu1 I2 2.5971(8) . ?
Cu1 I1 2.7950(8) 2_666 ?
Cu1 Cu2 2.9066(11) 2_666 ?
Cu1 I1 2.9077(9) . ?
Cu2 N2 1.949(3) 2_666 ?
Cu2 I2 2.5282(8) . ?
Cu2 I1 2.7326(9) . ?
Cu2 Cu1 2.9066(11) 2_666 ?
I1 Cu1 2.7950(8) 2_666 ?
C1 N3 1.475(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N3 1.324(7) . ?
C2 C3 1.373(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(7) . ?
C4 C7 1.448(6) . ?
C5 C6 1.352(7) . ?
C5 H5 0.9300 . ?
C6 N3 1.351(6) . ?
C6 H6 0.9300 . ?
C7 N1 1.359(5) . ?
C7 C8 1.375(7) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.367(6) . ?
C9 C10 1.454(7) . ?
C10 C11 1.381(7) . ?
C10 C15 1.395(7) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N1 N2 1.354(5) . ?
N2 Cu2 1.949(3) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cu2 159.41(12) . . ?
N1 Cu1 I2 139.82(11) . . ?
Cu2 Cu1 I2 58.56(2) . . ?
N1 Cu1 I1 103.15(11) . 2_666 ?
Cu2 Cu1 I1 73.25(2) . 2_666 ?
I2 Cu1 I1 105.29(3) . 2_666 ?
N1 Cu1 Cu2 66.58(11) . 2_666 ?
Cu2 Cu1 Cu2 95.70(3) . 2_666 ?
I2 Cu1 Cu2 153.59(3) . 2_666 ?
I1 Cu1 Cu2 57.23(2) 2_666 2_666 ?
N1 Cu1 I1 102.24(12) . . ?
Cu2 Cu1 I1 59.45(2) . . ?
I2 Cu1 I1 100.39(3) . . ?
I1 Cu1 I1 99.52(2) 2_666 . ?
Cu2 Cu1 I1 66.95(2) 2_666 . ?
N2 Cu2 I2 144.56(13) 2_666 . ?
N2 Cu2 Cu1 149.09(13) 2_666 . ?
I2 Cu2 Cu1 61.22(2) . . ?
N2 Cu2 I1 104.95(13) 2_666 . ?
I2 Cu2 I1 107.11(3) . . ?
Cu1 Cu2 I1 66.40(3) . . ?
N2 Cu2 Cu1 66.84(13) 2_666 2_666 ?
I2 Cu2 Cu1 144.99(3) . 2_666 ?
Cu1 Cu2 Cu1 84.30(3) . 2_666 ?
I1 Cu2 Cu1 59.33(2) . 2_666 ?
Cu2 I1 Cu1 63.44(2) . 2_666 ?
Cu2 I1 Cu1 54.15(2) . . ?
Cu1 I1 Cu1 80.48(2) 2_666 . ?
Cu2 I2 Cu1 60.22(2) . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 C3 121.8(4) . . ?
N3 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 C7 120.5(4) . . ?
C5 C4 C7 123.2(4) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N3 C6 C5 120.8(5) . . ?
N3 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N1 C7 C8 109.1(4) . . ?
N1 C7 C4 123.3(4) . . ?
C8 C7 C4 127.6(4) . . ?
C7 C8 C9 106.5(4) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C8 107.6(4) . . ?
N2 C9 C10 123.5(4) . . ?
C8 C9 C10 128.9(4) . . ?
C11 C10 C15 117.9(5) . . ?
C11 C10 C9 120.4(4) . . ?
C15 C10 C9 121.8(5) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C2 N3 C6 119.6(4) . . ?
C2 N3 C1 119.9(4) . . ?
C6 N3 C1 120.4(5) . . ?
N2 N1 C7 108.0(4) . . ?
N2 N1 Cu1 112.5(3) . . ?
C7 N1 Cu1 138.3(3) . . ?
N1 N2 C9 108.9(3) . . ?
N1 N2 Cu2 114.1(3) . 2_666 ?
C9 N2 Cu2 136.2(3) . 2_666 ?

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
N1 Cu1 Cu2 N2 -50.1(4) . . . 2_666 ?
I2 Cu1 Cu2 N2 153.1(3) . . . 2_666 ?
I1 Cu1 Cu2 N2 32.7(3) 2_666 . . 2_666 ?
Cu2 Cu1 Cu2 N2 -20.6(3) 2_666 . . 2_666 ?
I1 Cu1 Cu2 N2 -79.5(3) . . . 2_666 ?
N1 Cu1 Cu2 I2 156.8(3) . . . . ?
I1 Cu1 Cu2 I2 -120.45(3) 2_666 . . . ?
Cu2 Cu1 Cu2 I2 -173.72(4) 2_666 . . . ?
I1 Cu1 Cu2 I2 127.33(3) . . . . ?
N1 Cu1 Cu2 I1 29.4(3) . . . . ?
I2 Cu1 Cu2 I1 -127.33(3) . . . . ?
I1 Cu1 Cu2 I1 112.22(2) 2_666 . . . ?
Cu2 Cu1 Cu2 I1 58.95(2) 2_666 . . . ?
N1 Cu1 Cu2 Cu1 -29.5(3) . . . 2_666 ?
I2 Cu1 Cu2 Cu1 173.72(4) . . . 2_666 ?
I1 Cu1 Cu2 Cu1 53.27(2) 2_666 . . 2_666 ?
Cu2 Cu1 Cu2 Cu1 0.0 2_666 . . 2_666 ?
I1 Cu1 Cu2 Cu1 -58.95(2) . . . 2_666 ?
N2 Cu2 I1 Cu1 50.83(12) 2_666 . . 2_666 ?
I2 Cu2 I1 Cu1 -144.47(3) . . . 2_666 ?
Cu1 Cu2 I1 Cu1 -97.65(3) . . . 2_666 ?
N2 Cu2 I1 Cu1 148.48(13) 2_666 . . . ?
I2 Cu2 I1 Cu1 -46.82(3) . . . . ?
Cu1 Cu2 I1 Cu1 97.65(3) 2_666 . . . ?
N1 Cu1 I1 Cu2 -169.82(12) . . . . ?
I2 Cu1 I1 Cu2 43.61(2) . . . . ?
I1 Cu1 I1 Cu2 -64.01(2) 2_666 . . . ?
Cu2 Cu1 I1 Cu2 -112.12(3) 2_666 . . . ?
N1 Cu1 I1 Cu1 -105.81(12) . . . 2_666 ?
Cu2 Cu1 I1 Cu1 64.01(2) . . . 2_666 ?
I2 Cu1 I1 Cu1 107.62(3) . . . 2_666 ?
I1 Cu1 I1 Cu1 0.0 2_666 . . 2_666 ?
Cu2 Cu1 I1 Cu1 -48.11(2) 2_666 . . 2_666 ?
N2 Cu2 I2 Cu1 -156.4(2) 2_666 . . . ?
I1 Cu2 I2 Cu1 49.68(3) . . . . ?
Cu1 Cu2 I2 Cu1 -10.94(7) 2_666 . . . ?
N1 Cu1 I2 Cu2 -167.58(19) . . . . ?
I1 Cu1 I2 Cu2 58.85(3) 2_666 . . . ?
Cu2 Cu1 I2 Cu2 14.17(9) 2_666 . . . ?
I1 Cu1 I2 Cu2 -44.12(3) . . . . ?
N3 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C2 C3 C4 C7 -178.6(5) . . . . ?
C3 C4 C5 C6 -2.5(7) . . . . ?
C7 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 N3 1.5(7) . . . . ?
C3 C4 C7 N1 166.7(4) . . . . ?
C5 C4 C7 N1 -13.7(7) . . . . ?
C3 C4 C7 C8 -15.2(7) . . . . ?
C5 C4 C7 C8 164.4(5) . . . . ?
N1 C7 C8 C9 -0.3(5) . . . . ?
C4 C7 C8 C9 -178.6(4) . . . . ?
C7 C8 C9 N2 -0.3(5) . . . . ?
C7 C8 C9 C10 -179.9(5) . . . . ?
N2 C9 C10 C11 -155.8(4) . . . . ?
C8 C9 C10 C11 23.8(8) . . . . ?
N2 C9 C10 C15 25.2(7) . . . . ?
C8 C9 C10 C15 -155.2(5) . . . . ?
C15 C10 C11 C12 -1.7(7) . . . . ?
C9 C10 C11 C12 179.2(4) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 C10 0.1(9) . . . . ?
C11 C10 C15 C14 1.2(8) . . . . ?
C9 C10 C15 C14 -179.7(5) . . . . ?
C3 C2 N3 C6 -1.1(8) . . . . ?
C3 C2 N3 C1 177.2(5) . . . . ?
C5 C6 N3 C2 0.4(7) . . . . ?
C5 C6 N3 C1 -177.9(5) . . . . ?
C8 C7 N1 N2 0.8(5) . . . . ?
C4 C7 N1 N2 179.2(4) . . . . ?
C8 C7 N1 Cu1 166.2(4) . . . . ?
C4 C7 N1 Cu1 -15.4(7) . . . . ?
Cu2 Cu1 N1 N2 31.7(6) . . . . ?
I2 Cu1 N1 N2 -179.8(2) . . . . ?
I1 Cu1 N1 N2 -45.6(3) 2_666 . . . ?
Cu2 Cu1 N1 N2 -0.6(3) 2_666 . . . ?
I1 Cu1 N1 N2 57.3(3) . . . . ?
Cu2 Cu1 N1 C7 -133.4(4) . . . . ?
I2 Cu1 N1 C7 15.2(6) . . . . ?
I1 Cu1 N1 C7 149.3(4) 2_666 . . . ?
Cu2 Cu1 N1 C7 -165.7(5) 2_666 . . . ?
I1 Cu1 N1 C7 -107.7(5) . . . . ?
C7 N1 N2 C9 -1.0(5) . . . . ?
Cu1 N1 N2 C9 -170.6(3) . . . . ?
C7 N1 N2 Cu2 170.6(3) . . . 2_666 ?
Cu1 N1 N2 Cu2 0.9(4) . . . 2_666 ?
C8 C9 N2 N1 0.8(5) . . . . ?
C10 C9 N2 N1 -179.6(4) . . . . ?
C8 C9 N2 Cu2 -168.0(4) . . . 2_666 ?
C10 C9 N2 Cu2 11.6(8) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.102
_exptl_crystal_recrystallization_method 'solvothermal condition'
_chemical_compound_source        'solvothermal condition'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1525982'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        4-LT
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cu4 I4 N6'
_chemical_formula_weight         1232.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2740(4)
_cell_length_b                   9.8472(4)
_cell_length_c                   10.7436(5)
_cell_angle_alpha                96.543(2)
_cell_angle_beta                 91.051(2)
_cell_angle_gamma                105.758(2)
_cell_volume                     835.84(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      68.30

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    32.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0167
_exptl_absorpt_correction_T_max  0.0601
_exptl_absorpt_process_details   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            12416
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         68.29
_reflns_number_total             3030
_reflns_number_gt                2820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0749P)²+0.6513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3030
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 1.04824(10) 0.43891(7) 0.17309(7) 0.01770(19) Uani 1 1 d . . .
Cu1 Cu 1.15811(10) 0.66021(8) 0.05965(7) 0.0193(2) Uani 1 1 d . . .
I2 I 1.29684(4) 0.63456(3) 0.27293(3) 0.01785(13) Uani 1 1 d . . .
I1 I 1.19287(4) 0.44043(3) -0.10998(3) 0.01378(13) Uani 1 1 d . . .
C1 C 0.3703(7) -0.3100(6) -0.3688(5) 0.0192(11) Uani 1 1 d . . .
H1A H 0.3811 -0.4048 -0.3701 0.029 Uiso 1 1 calc R . .
H1B H 0.4064 -0.2745 -0.4462 0.029 Uiso 1 1 calc R . .
H1C H 0.2550 -0.3110 -0.3588 0.029 Uiso 1 1 calc R . .
C2 C 0.5666(7) -0.2738(5) -0.1886(5) 0.0159(10) Uani 1 1 d . . .
H2 H 0.5591 -0.3703 -0.2034 0.019 Uiso 1 1 calc R . .
C3 C 0.6697(6) -0.1913(5) -0.0914(4) 0.0150(10) Uani 1 1 d . . .
H3 H 0.7319 -0.2317 -0.0411 0.018 Uiso 1 1 calc R . .
C4 C 0.6813(6) -0.0454(5) -0.0680(4) 0.0102(9) Uani 1 1 d . . .
C5 C 0.5826(6) 0.0082(5) -0.1446(4) 0.0125(10) Uani 1 1 d . . .
H5 H 0.5843 0.1036 -0.1303 0.015 Uiso 1 1 calc R . .
C6 C 0.4824(6) -0.0793(5) -0.2413(4) 0.0149(10) Uani 1 1 d . . .
H6 H 0.4180 -0.0419 -0.2925 0.018 Uiso 1 1 calc R . .
C7 C 0.7939(6) 0.0421(5) 0.0346(4) 0.0111(9) Uani 1 1 d . . .
C8 C 0.8652(6) -0.0036(5) 0.1349(4) 0.0115(9) Uani 1 1 d . . .
H8 H 0.8549 -0.0968 0.1495 0.014 Uiso 1 1 calc R . .
C9 C 0.9551(6) 0.1208(5) 0.2085(4) 0.0136(10) Uani 1 1 d . . .
C10 C 1.0573(6) 0.1359(5) 0.3255(4) 0.0137(10) Uani 1 1 d . . .
C11 C 1.1218(6) 0.0231(5) 0.3508(4) 0.0130(9) Uani 1 1 d . . .
H11 H 1.0988 -0.0597 0.2945 0.016 Uiso 1 1 calc R . .
C12 C 1.2207(6) 0.0358(6) 0.4607(5) 0.0193(11) Uani 1 1 d . . .
H12 H 1.2642 -0.0384 0.4771 0.023 Uiso 1 1 calc R . .
C13 C 1.2542(7) 0.1583(6) 0.5453(5) 0.0222(11) Uani 1 1 d . . .
H13 H 1.3207 0.1665 0.6180 0.027 Uiso 1 1 calc R . .
C14 C 1.1885(7) 0.2686(6) 0.5214(5) 0.0209(12) Uani 1 1 d . . .
H14 H 1.2099 0.3502 0.5790 0.025 Uiso 1 1 calc R . .
C15 C 1.0913(7) 0.2587(5) 0.4127(5) 0.0183(11) Uani 1 1 d . . .
H15 H 1.0485 0.3337 0.3975 0.022 Uiso 1 1 calc R . .
N1 N 0.8386(5) 0.1856(4) 0.0464(4) 0.0122(8) Uani 1 1 d . . .
N2 N 0.9389(5) 0.2348(4) 0.1529(4) 0.0127(8) Uani 1 1 d . . .
N3 N 0.4754(5) -0.2174(4) -0.2635(4) 0.0129(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N2 1.952(4) . ?
Cu2 I2 2.5277(8) . ?
Cu2 Cu1 2.5751(10) . ?
Cu2 I1 2.6968(8) 2_765 ?
Cu2 Cu1 2.9158(11) 2_765 ?
Cu2 I1 3.2887(8) . ?
Cu1 N1 1.994(4) 2_765 ?
Cu1 I2 2.6124(8) . ?
Cu1 I1 2.7470(8) . ?
Cu1 I1 2.8852(9) 2_765 ?
Cu1 Cu2 2.9158(11) 2_765 ?
I1 Cu2 2.6968(8) 2_765 ?
I1 Cu1 2.8852(9) 2_765 ?
C1 N3 1.472(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N3 1.354(7) . ?
C2 C3 1.369(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(7) . ?
C4 C7 1.461(7) . ?
C5 C6 1.374(7) . ?
C5 H5 0.9300 . ?
C6 N3 1.338(6) . ?
C6 H6 0.9300 . ?
C7 N1 1.350(6) . ?
C7 C8 1.394(7) . ?
C8 C9 1.394(7) . ?
C8 H8 0.9300 . ?
C9 N2 1.366(6) . ?
C9 C10 1.472(7) . ?
C10 C15 1.403(7) . ?
C10 C11 1.406(7) . ?
C11 C12 1.398(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N1 N2 1.362(6) . ?
N1 Cu1 1.994(4) 2_765 ?

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
N2 Cu2 I2 145.16(13) . . ?
N2 Cu2 Cu1 145.62(12) . . ?
I2 Cu2 Cu1 61.58(2) . . ?
N2 Cu2 I1 105.19(13) . 2_765 ?
I2 Cu2 I1 107.88(3) . 2_765 ?
Cu1 Cu2 I1 66.32(3) . 2_765 ?
N2 Cu2 Cu1 66.93(12) . 2_765 ?
I2 Cu2 Cu1 142.40(3) . 2_765 ?
Cu1 Cu2 Cu1 81.51(3) . 2_765 ?
I1 Cu2 Cu1 58.45(2) 2_765 2_765 ?
N2 Cu2 I1 94.81(11) . . ?
I2 Cu2 I1 94.48(2) . . ?
Cu1 Cu2 I1 54.23(2) . . ?
I1 Cu2 I1 92.38(2) 2_765 . ?
Cu1 Cu2 I1 55.03(2) 2_765 . ?
N1 Cu1 Cu2 160.62(12) 2_765 . ?
N1 Cu1 I2 137.50(12) 2_765 . ?
Cu2 Cu1 I2 58.32(2) . . ?
N1 Cu1 I1 103.33(11) 2_765 . ?
Cu2 Cu1 I1 76.25(3) . . ?
I2 Cu1 I1 106.73(3) . . ?
N1 Cu1 I1 102.83(12) 2_765 2_765 ?
Cu2 Cu1 I1 58.87(2) . 2_765 ?
I2 Cu1 I1 100.31(2) . 2_765 ?
I1 Cu1 I1 100.74(2) . 2_765 ?
N1 Cu1 Cu2 66.66(12) 2_765 2_765 ?
Cu2 Cu1 Cu2 98.49(3) . 2_765 ?
I2 Cu1 Cu2 155.81(3) . 2_765 ?
I1 Cu1 Cu2 56.78(2) . 2_765 ?
I1 Cu1 Cu2 69.07(2) 2_765 2_765 ?
Cu2 I2 Cu1 60.10(2) . . ?
Cu2 I1 Cu1 64.77(2) 2_765 . ?
Cu2 I1 Cu1 54.82(2) 2_765 2_765 ?
Cu1 I1 Cu1 79.26(2) . 2_765 ?
Cu2 I1 Cu2 87.62(2) 2_765 . ?
Cu1 I1 Cu2 49.516(19) . . ?
Cu1 I1 Cu2 55.91(2) 2_765 . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 C3 121.2(5) . . ?
N3 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C7 123.1(4) . . ?
C3 C4 C7 119.4(4) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N3 C6 C5 121.4(5) . . ?
N3 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C7 C8 109.8(4) . . ?
N1 C7 C4 122.5(4) . . ?
C8 C7 C4 127.7(4) . . ?
C7 C8 C9 104.9(4) . . ?
C7 C8 H8 127.5 . . ?
C9 C8 H8 127.5 . . ?
N2 C9 C8 108.8(4) . . ?
N2 C9 C10 122.7(4) . . ?
C8 C9 C10 128.4(5) . . ?
C15 C10 C11 119.1(5) . . ?
C15 C10 C9 122.1(5) . . ?
C11 C10 C9 118.9(4) . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C7 N1 N2 108.0(4) . . ?
C7 N1 Cu1 138.5(3) . 2_765 ?
N2 N1 Cu1 111.9(3) . 2_765 ?
N1 N2 C9 108.4(4) . . ?
N1 N2 Cu2 114.5(3) . . ?
C9 N2 Cu2 136.1(3) . . ?
C6 N3 C2 119.9(4) . . ?
C6 N3 C1 121.2(4) . . ?
C2 N3 C1 118.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu2 Cu1 N1 61.6(4) . . . 2_765 ?
I2 Cu2 Cu1 N1 -148.9(4) . . . 2_765 ?
I1 Cu2 Cu1 N1 -20.7(4) 2_765 . . 2_765 ?
Cu1 Cu2 Cu1 N1 38.5(4) 2_765 . . 2_765 ?
I1 Cu2 Cu1 N1 91.1(4) . . . 2_765 ?
N2 Cu2 Cu1 I2 -149.5(2) . . . . ?
I1 Cu2 Cu1 I2 128.21(3) 2_765 . . . ?
Cu1 Cu2 Cu1 I2 -172.60(4) 2_765 . . . ?
I1 Cu2 Cu1 I2 -119.95(3) . . . . ?
N2 Cu2 Cu1 I1 -29.6(2) . . . . ?
I2 Cu2 Cu1 I1 119.95(3) . . . . ?
I1 Cu2 Cu1 I1 -111.84(2) 2_765 . . . ?
Cu1 Cu2 Cu1 I1 -52.647(19) 2_765 . . . ?
N2 Cu2 Cu1 I1 82.3(2) . . . 2_765 ?
I2 Cu2 Cu1 I1 -128.21(3) . . . 2_765 ?
Cu1 Cu2 Cu1 I1 59.19(2) 2_765 . . 2_765 ?
I1 Cu2 Cu1 I1 111.84(2) . . . 2_765 ?
N2 Cu2 Cu1 Cu2 23.1(2) . . . 2_765 ?
I2 Cu2 Cu1 Cu2 172.60(4) . . . 2_765 ?
I1 Cu2 Cu1 Cu2 -59.19(2) 2_765 . . 2_765 ?
Cu1 Cu2 Cu1 Cu2 0.0 2_765 . . 2_765 ?
I1 Cu2 Cu1 Cu2 52.647(19) . . . 2_765 ?
N2 Cu2 I2 Cu1 149.9(2) . . . . ?
I1 Cu2 I2 Cu1 -49.12(3) 2_765 . . . ?
Cu1 Cu2 I2 Cu1 12.06(6) 2_765 . . . ?
I1 Cu2 I2 Cu1 44.84(2) . . . . ?
N1 Cu1 I2 Cu2 165.31(18) 2_765 . . . ?
I1 Cu1 I2 Cu2 -61.50(3) . . . . ?
I1 Cu1 I2 Cu2 43.12(3) 2_765 . . . ?
Cu2 Cu1 I2 Cu2 -18.12(9) 2_765 . . . ?
N1 Cu1 I1 Cu2 -50.07(12) 2_765 . . 2_765 ?
Cu2 Cu1 I1 Cu2 109.99(3) . . . 2_765 ?
I2 Cu1 I1 Cu2 160.34(3) . . . 2_765 ?
I1 Cu1 I1 Cu2 56.02(2) 2_765 . . 2_765 ?
N1 Cu1 I1 Cu1 -106.09(12) 2_765 . . 2_765 ?
Cu2 Cu1 I1 Cu1 53.97(2) . . . 2_765 ?
I2 Cu1 I1 Cu1 104.32(3) . . . 2_765 ?
I1 Cu1 I1 Cu1 0.0 2_765 . . 2_765 ?
Cu2 Cu1 I1 Cu1 -56.02(2) 2_765 . . 2_765 ?
N1 Cu1 I1 Cu2 -160.07(13) 2_765 . . . ?
I2 Cu1 I1 Cu2 50.35(3) . . . . ?
I1 Cu1 I1 Cu2 -53.97(2) 2_765 . . . ?
Cu2 Cu1 I1 Cu2 -109.99(3) 2_765 . . . ?
N2 Cu2 I1 Cu2 105.47(13) . . . 2_765 ?
I2 Cu2 I1 Cu2 -108.15(3) . . . 2_765 ?
Cu1 Cu2 I1 Cu2 -58.30(3) . . . 2_765 ?
I1 Cu2 I1 Cu2 0.0 2_765 . . 2_765 ?
Cu1 Cu2 I1 Cu2 48.07(2) 2_765 . . 2_765 ?
N2 Cu2 I1 Cu1 163.77(13) . . . . ?
I2 Cu2 I1 Cu1 -49.85(3) . . . . ?
I1 Cu2 I1 Cu1 58.30(3) 2_765 . . . ?
Cu1 Cu2 I1 Cu1 106.37(3) 2_765 . . . ?
N2 Cu2 I1 Cu1 57.40(13) . . . 2_765 ?
I2 Cu2 I1 Cu1 -156.22(3) . . . 2_765 ?
Cu1 Cu2 I1 Cu1 -106.37(3) . . . 2_765 ?
I1 Cu2 I1 Cu1 -48.07(2) 2_765 . . 2_765 ?
N3 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C2 C3 C4 C7 -179.0(4) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C7 C4 C5 C6 178.4(4) . . . . ?
C4 C5 C6 N3 0.8(7) . . . . ?
C5 C4 C7 N1 -14.7(7) . . . . ?
C3 C4 C7 N1 165.7(4) . . . . ?
C5 C4 C7 C8 162.6(5) . . . . ?
C3 C4 C7 C8 -17.0(7) . . . . ?
N1 C7 C8 C9 0.3(5) . . . . ?
C4 C7 C8 C9 -177.3(4) . . . . ?
C7 C8 C9 N2 -0.7(5) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
N2 C9 C10 C15 25.1(7) . . . . ?
C8 C9 C10 C15 -156.8(5) . . . . ?
N2 C9 C10 C11 -155.3(4) . . . . ?
C8 C9 C10 C11 22.8(7) . . . . ?
C15 C10 C11 C12 -1.1(7) . . . . ?
C9 C10 C11 C12 179.3(4) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C15 -0.9(8) . . . . ?
C13 C14 C15 C10 0.4(8) . . . . ?
C11 C10 C15 C14 0.6(7) . . . . ?
C9 C10 C15 C14 -179.8(5) . . . . ?
C8 C7 N1 N2 0.2(5) . . . . ?
C4 C7 N1 N2 178.0(4) . . . . ?
C8 C7 N1 Cu1 163.6(4) . . . 2_765 ?
C4 C7 N1 Cu1 -18.6(7) . . . 2_765 ?
C7 N1 N2 C9 -0.7(5) . . . . ?
Cu1 N1 N2 C9 -168.9(3) 2_765 . . . ?
C7 N1 N2 Cu2 170.2(3) . . . . ?
Cu1 N1 N2 Cu2 2.0(4) 2_765 . . . ?
C8 C9 N2 N1 0.9(5) . . . . ?
C10 C9 N2 N1 179.3(4) . . . . ?
C8 C9 N2 Cu2 -167.2(4) . . . . ?
C10 C9 N2 Cu2 11.3(7) . . . . ?
I2 Cu2 N2 N1 -154.9(2) . . . . ?
Cu1 Cu2 N2 N1 -26.3(5) . . . . ?
I1 Cu2 N2 N1 43.8(3) 2_765 . . . ?
Cu1 Cu2 N2 N1 -1.4(3) 2_765 . . . ?
I1 Cu2 N2 N1 -50.0(3) . . . . ?
I2 Cu2 N2 C9 12.5(6) . . . . ?
Cu1 Cu2 N2 C9 141.2(4) . . . . ?
I1 Cu2 N2 C9 -148.7(4) 2_765 . . . ?
Cu1 Cu2 N2 C9 166.1(5) 2_765 . . . ?
I1 Cu2 N2 C9 117.5(4) . . . . ?
C5 C6 N3 C2 1.0(7) . . . . ?
C5 C6 N3 C1 -178.8(4) . . . . ?
C3 C2 N3 C6 -1.5(7) . . . . ?
C3 C2 N3 C1 178.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        68.29
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.214
_exptl_crystal_recrystallization_method 'solvothermal condition'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1525983'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        5-LT
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 Cu4 I4 N6 O2'
_chemical_formula_weight         1596.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3723(2)
_cell_length_b                   9.5464(2)
_cell_length_c                   16.9481(4)
_cell_angle_alpha                98.4350(10)
_cell_angle_beta                 92.2940(10)
_cell_angle_gamma                98.6550(10)
_cell_volume                     1322.00(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      5.06
_cell_measurement_theta_max      68.31

_exptl_crystal_description       sheet
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    20.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0285
_exptl_absorpt_correction_T_max  0.1049
_exptl_absorpt_process_details   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            20972
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.06
_diffrn_reflns_theta_max         68.30
_reflns_number_total             4816
_reflns_number_gt                4565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+5.5077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4816
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.18240(3) 0.48412(3) 0.643739(15) 0.01392(9) Uani 1 1 d . . .
I1 I 0.67019(3) 0.46347(3) 0.587617(14) 0.01186(9) Uani 1 1 d . . .
Cu2 Cu 0.35593(8) 0.36200(7) 0.54070(4) 0.01927(16) Uani 1 1 d . . .
Cu1 Cu 0.42453(9) 0.63128(8) 0.58668(5) 0.02711(18) Uani 1 1 d . . .
N2 N 0.4506(4) 0.1757(4) 0.4141(2) 0.0127(7) Uani 1 1 d . . .
N3 N -0.0073(4) -0.1208(4) 0.6515(2) 0.0141(7) Uani 1 1 d . . .
N1 N 0.3565(4) 0.1693(4) 0.4774(2) 0.0122(7) Uani 1 1 d . . .
C1 C -0.1026(6) -0.1773(5) 0.7148(3) 0.0214(10) Uani 1 1 d . . .
H1A H -0.1402 -0.2779 0.6989 0.032 Uiso 1 1 calc R . .
H1B H -0.1936 -0.1278 0.7231 0.032 Uiso 1 1 calc R . .
H1C H -0.0357 -0.1627 0.7636 0.032 Uiso 1 1 calc R . .
C5 C 0.1545(5) 0.0719(5) 0.6046(2) 0.0150(9) Uani 1 1 d . . .
H5 H 0.1998 0.1684 0.6122 0.018 Uiso 1 1 calc R . .
C11 C 0.5412(5) -0.1317(5) 0.2692(3) 0.0162(9) Uani 1 1 d . . .
H11 H 0.4926 -0.2057 0.2945 0.019 Uiso 1 1 calc R . .
C15 C 0.5950(6) 0.1191(5) 0.2580(3) 0.0178(9) Uani 1 1 d . . .
H15 H 0.5809 0.2134 0.2749 0.021 Uiso 1 1 calc R . .
C6 C 0.0586(6) 0.0193(5) 0.6608(3) 0.0165(9) Uani 1 1 d . . .
H6 H 0.0387 0.0809 0.7058 0.020 Uiso 1 1 calc R . .
C10 C 0.5255(5) 0.0107(4) 0.2987(3) 0.0124(8) Uani 1 1 d . . .
C2 C 0.0168(5) -0.2110(5) 0.5858(3) 0.0152(9) Uani 1 1 d . . .
H2 H -0.0310 -0.3068 0.5794 0.018 Uiso 1 1 calc R . .
C3 C 0.1117(5) -0.1624(5) 0.5280(3) 0.0151(9) Uani 1 1 d . . .
H3 H 0.1276 -0.2259 0.4830 0.018 Uiso 1 1 calc R . .
C13 C 0.7037(6) -0.0529(5) 0.1648(3) 0.0209(10) Uani 1 1 d . . .
H13 H 0.7657 -0.0733 0.1215 0.025 Uiso 1 1 calc R . .
C12 C 0.6283(6) -0.1631(5) 0.2028(3) 0.0198(9) Uani 1 1 d . . .
H12 H 0.6367 -0.2579 0.1835 0.024 Uiso 1 1 calc R . .
C14 C 0.6847(6) 0.0878(5) 0.1925(3) 0.0221(10) Uani 1 1 d . . .
H14 H 0.7327 0.1615 0.1668 0.027 Uiso 1 1 calc R . .
C7 C 0.2882(5) 0.0310(4) 0.4753(2) 0.0114(8) Uani 1 1 d . . .
C8 C 0.3368(5) -0.0522(5) 0.4083(3) 0.0140(8) Uani 1 1 d . . .
H8 H 0.3070 -0.1504 0.3921 0.017 Uiso 1 1 calc R . .
C4 C 0.1847(5) -0.0186(4) 0.5360(2) 0.0122(8) Uani 1 1 d . . .
C9 C 0.4388(5) 0.0426(4) 0.3714(2) 0.0122(8) Uani 1 1 d . . .
O1 O -0.0293(4) 0.2966(4) 0.1190(2) 0.0294(8) Uani 1 1 d . . .
C24 C 0.2938(6) 0.4172(5) 0.1644(3) 0.0174(9) Uani 1 1 d . . .
H24 H 0.2177 0.4434 0.1998 0.021 Uiso 1 1 calc R . .
C19 C -0.2033(7) 0.1394(6) -0.1179(3) 0.0317(12) Uani 1 1 d . . .
H19 H -0.2916 0.0671 -0.1323 0.038 Uiso 1 1 calc R . .
C26 C 0.5718(6) 0.4092(5) 0.1355(3) 0.0217(10) Uani 1 1 d . . .
H26 H 0.6812 0.4280 0.1520 0.026 Uiso 1 1 calc R . .
C23 C 0.2436(6) 0.3462(5) 0.0873(3) 0.0176(9) Uani 1 1 d . . .
C22 C 0.0615(6) 0.3551(5) -0.0760(3) 0.0208(10) Uani 1 1 d . . .
H22 H 0.1500 0.4274 -0.0622 0.025 Uiso 1 1 calc R . .
C17 C 0.0016(6) 0.2727(5) -0.0193(3) 0.0182(9) Uani 1 1 d . . .
C27 C 0.5222(6) 0.3418(6) 0.0587(3) 0.0249(11) Uani 1 1 d . . .
H27 H 0.5991 0.3177 0.0232 0.030 Uiso 1 1 calc R . .
C16 C 0.0655(6) 0.3047(5) 0.0666(3) 0.0196(10) Uani 1 1 d . . .
C20 C -0.1418(6) 0.2225(6) -0.1733(3) 0.0304(12) Uani 1 1 d . . .
H20 H -0.1894 0.2059 -0.2251 0.036 Uiso 1 1 calc R . .
C18 C -0.1323(6) 0.1646(6) -0.0405(3) 0.0254(11) Uani 1 1 d . . .
H18 H -0.1737 0.1096 -0.0028 0.031 Uiso 1 1 calc R . .
C21 C -0.0104(6) 0.3299(6) -0.1528(3) 0.0249(11) Uani 1 1 d . . .
H21 H 0.0297 0.3852 -0.1906 0.030 Uiso 1 1 calc R . .
C25 C 0.4574(6) 0.4487(5) 0.1879(3) 0.0208(10) Uani 1 1 d . . .
H25 H 0.4907 0.4965 0.2390 0.025 Uiso 1 1 calc R . .
C28 C 0.3603(6) 0.3099(5) 0.0341(3) 0.0235(10) Uani 1 1 d . . .
H28 H 0.3284 0.2644 -0.0177 0.028 Uiso 1 1 calc R . .


_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
I2 Cu2 2.5759(7) . ?
I2 Cu1 2.5916(8) . ?
I1 Cu2 2.7079(7) . ?
I1 Cu1 2.7917(8) . ?
I1 Cu2 2.9475(7) 2_666 ?
I1 Cu1 2.9977(8) 2_666 ?
Cu2 N1 1.990(4) . ?
Cu2 Cu1 2.5451(10) . ?
Cu2 Cu1 2.8924(10) 2_666 ?
Cu2 I1 2.9475(7) 2_666 ?
Cu1 N2 1.979(4) 2_666 ?
Cu1 Cu2 2.8924(10) 2_666 ?
Cu1 I1 2.9977(8) 2_666 ?
N2 C9 1.355(5) . ?
N2 N1 1.360(5) . ?
N2 Cu1 1.979(4) 2_666 ?
N3 C2 1.346(6) . ?
N3 C6 1.352(6) . ?
N3 C1 1.479(6) . ?
N1 C7 1.352(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 C6 1.372(6) . ?
C5 C4 1.398(6) . ?
C5 H5 0.9300 . ?
C11 C12 1.386(6) . ?
C11 C10 1.405(6) . ?
C11 H11 0.9300 . ?
C15 C10 1.395(6) . ?
C15 C14 1.387(7) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C10 C9 1.472(6) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(6) . ?
C3 H3 0.9300 . ?
C13 C14 1.390(7) . ?
C13 C12 1.398(7) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C7 C8 1.398(6) . ?
C7 C4 1.458(6) . ?
C8 C9 1.385(6) . ?
C8 H8 0.9300 . ?
O1 C16 1.219(6) . ?
C24 C25 1.387(7) . ?
C24 C23 1.398(6) . ?
C24 H24 0.9300 . ?
C19 C20 1.383(8) . ?
C19 C18 1.391(7) . ?
C19 H19 0.9300 . ?
C26 C25 1.387(7) . ?
C26 C27 1.383(7) . ?
C26 H26 0.9300 . ?
C23 C28 1.403(7) . ?
C23 C16 1.497(7) . ?
C22 C21 1.385(7) . ?
C22 C17 1.391(7) . ?
C22 H22 0.9300 . ?
C17 C18 1.401(7) . ?
C17 C16 1.501(6) . ?
C27 C28 1.378(7) . ?
C27 H27 0.9300 . ?
C20 C21 1.380(8) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C28 H28 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
Cu2 I2 Cu1 59.01(2) . . ?
Cu2 I1 Cu1 55.11(2) . . ?
Cu2 I1 Cu2 83.03(2) . 2_666 ?
Cu1 I1 Cu2 60.46(2) . 2_666 ?
Cu2 I1 Cu1 60.67(2) . 2_666 ?
Cu1 I1 Cu1 85.97(2) . 2_666 ?
Cu2 I1 Cu1 50.684(19) 2_666 2_666 ?
N1 Cu2 Cu1 160.25(11) . . ?
N1 Cu2 I2 138.45(11) . . ?
Cu1 Cu2 I2 60.80(2) . . ?
N1 Cu2 I1 105.23(11) . . ?
Cu1 Cu2 I1 64.12(2) . . ?
I2 Cu2 I1 107.32(2) . . ?
N1 Cu2 Cu1 67.30(11) . 2_666 ?
Cu1 Cu2 Cu1 92.96(3) . 2_666 ?
I2 Cu2 Cu1 151.95(3) . 2_666 ?
I1 Cu2 Cu1 64.63(2) . 2_666 ?
N1 Cu2 I1 101.10(10) . 2_666 ?
Cu1 Cu2 I1 65.68(2) . 2_666 ?
I2 Cu2 I1 99.87(2) . 2_666 ?
I1 Cu2 I1 96.97(2) . 2_666 ?
Cu1 Cu2 I1 57.10(2) 2_666 2_666 ?
N2 Cu1 Cu2 153.95(11) 2_666 . ?
N2 Cu1 I2 145.82(11) 2_666 . ?
Cu2 Cu1 I2 60.19(2) . . ?
N2 Cu1 I1 101.75(11) 2_666 . ?
Cu2 Cu1 I1 60.77(2) . . ?
I2 Cu1 I1 104.45(3) . . ?
N2 Cu1 Cu2 67.15(11) 2_666 2_666 ?
Cu2 Cu1 Cu2 87.04(3) . 2_666 ?
I2 Cu1 Cu2 145.75(3) . 2_666 ?
I1 Cu1 Cu2 62.44(2) . 2_666 ?
N2 Cu1 I1 101.44(11) 2_666 2_666 ?
Cu2 Cu1 I1 63.64(2) . 2_666 ?
I2 Cu1 I1 98.22(2) . 2_666 ?
I1 Cu1 I1 94.03(2) . 2_666 ?
Cu2 Cu1 I1 54.70(2) 2_666 2_666 ?
C9 N2 N1 108.9(3) . . ?
C9 N2 Cu1 137.8(3) . 2_666 ?
N1 N2 Cu1 113.2(3) . 2_666 ?
C2 N3 C6 120.5(4) . . ?
C2 N3 C1 119.4(4) . . ?
C6 N3 C1 120.1(4) . . ?
C7 N1 N2 107.8(3) . . ?
C7 N1 Cu2 140.1(3) . . ?
N2 N1 Cu2 112.0(3) . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C15 C14 120.6(4) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N3 C6 C5 120.9(4) . . ?
N3 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C15 C10 C11 118.4(4) . . ?
C15 C10 C9 121.6(4) . . ?
C11 C10 C9 120.0(4) . . ?
N3 C2 C3 120.4(4) . . ?
N3 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
N1 C7 C8 109.2(4) . . ?
N1 C7 C4 123.6(4) . . ?
C8 C7 C4 127.2(4) . . ?
C9 C8 C7 105.3(4) . . ?
C9 C8 H8 127.3 . . ?
C7 C8 H8 127.3 . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C7 122.7(4) . . ?
C3 C4 C7 120.5(4) . . ?
N2 C9 C8 108.8(4) . . ?
N2 C9 C10 123.3(4) . . ?
C8 C9 C10 127.9(4) . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C25 C26 C27 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C24 C23 C28 119.3(4) . . ?
C24 C23 C16 118.0(4) . . ?
C28 C23 C16 122.6(4) . . ?
C21 C22 C17 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C22 C17 C18 119.4(4) . . ?
C22 C17 C16 122.1(4) . . ?
C18 C17 C16 118.2(4) . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
O1 C16 C17 119.2(4) . . ?
O1 C16 C23 120.5(4) . . ?
C17 C16 C23 120.3(4) . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C28 C23 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 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
Cu1 I2 Cu2 N1 -174.23(16) . . . . ?
Cu1 I2 Cu2 I1 45.73(3) . . . . ?
Cu1 I2 Cu2 Cu1 -22.59(7) . . . 2_666 ?
Cu1 I2 Cu2 I1 -54.82(2) . . . 2_666 ?
Cu1 I1 Cu2 N1 162.19(11) . . . . ?
Cu2 I1 Cu2 N1 103.55(11) 2_666 . . . ?
Cu1 I1 Cu2 N1 55.12(11) 2_666 . . . ?
Cu2 I1 Cu2 Cu1 -58.64(2) 2_666 . . . ?
Cu1 I1 Cu2 Cu1 -107.07(3) 2_666 . . . ?
Cu1 I1 Cu2 I2 -44.01(2) . . . . ?
Cu2 I1 Cu2 I2 -102.65(3) 2_666 . . . ?
Cu1 I1 Cu2 I2 -151.08(3) 2_666 . . . ?
Cu1 I1 Cu2 Cu1 107.07(3) . . . 2_666 ?
Cu2 I1 Cu2 Cu1 48.43(2) 2_666 . . 2_666 ?
Cu1 I1 Cu2 I1 58.64(2) . . . 2_666 ?
Cu2 I1 Cu2 I1 0.0 2_666 . . 2_666 ?
Cu1 I1 Cu2 I1 -48.43(2) 2_666 . . 2_666 ?
N1 Cu2 Cu1 N2 -8.6(4) . . . 2_666 ?
I2 Cu2 Cu1 N2 -177.3(3) . . . 2_666 ?
I1 Cu2 Cu1 N2 52.2(2) . . . 2_666 ?
Cu1 Cu2 Cu1 N2 -7.7(2) 2_666 . . 2_666 ?
I1 Cu2 Cu1 N2 -59.3(2) 2_666 . . 2_666 ?
N1 Cu2 Cu1 I2 168.6(3) . . . . ?
I1 Cu2 Cu1 I2 -130.55(2) . . . . ?
Cu1 Cu2 Cu1 I2 169.58(3) 2_666 . . . ?
I1 Cu2 Cu1 I2 117.90(2) 2_666 . . . ?
N1 Cu2 Cu1 I1 -60.8(3) . . . . ?
I2 Cu2 Cu1 I1 130.55(2) . . . . ?
Cu1 Cu2 Cu1 I1 -59.869(19) 2_666 . . . ?
I1 Cu2 Cu1 I1 -111.54(2) 2_666 . . . ?
N1 Cu2 Cu1 Cu2 -1.0(3) . . . 2_666 ?
I2 Cu2 Cu1 Cu2 -169.58(3) . . . 2_666 ?
I1 Cu2 Cu1 Cu2 59.869(19) . . . 2_666 ?
Cu1 Cu2 Cu1 Cu2 0.0 2_666 . . 2_666 ?
I1 Cu2 Cu1 Cu2 -51.674(17) 2_666 . . 2_666 ?
N1 Cu2 Cu1 I1 50.7(3) . . . 2_666 ?
I2 Cu2 Cu1 I1 -117.90(2) . . . 2_666 ?
I1 Cu2 Cu1 I1 111.54(2) . . . 2_666 ?
Cu1 Cu2 Cu1 I1 51.674(17) 2_666 . . 2_666 ?
Cu2 I2 Cu1 N2 177.9(2) . . . 2_666 ?
Cu2 I2 Cu1 I1 -43.22(2) . . . . ?
Cu2 I2 Cu1 Cu2 18.72(6) . . . 2_666 ?
Cu2 I2 Cu1 I1 53.14(2) . . . 2_666 ?
Cu2 I1 Cu1 N2 -159.24(11) . . . 2_666 ?
Cu2 I1 Cu1 N2 -56.22(11) 2_666 . . 2_666 ?
Cu1 I1 Cu1 N2 -102.58(11) 2_666 . . 2_666 ?
Cu2 I1 Cu1 Cu2 103.02(3) 2_666 . . . ?
Cu1 I1 Cu1 Cu2 56.67(2) 2_666 . . . ?
Cu2 I1 Cu1 I2 42.90(2) . . . . ?
Cu2 I1 Cu1 I2 145.93(3) 2_666 . . . ?
Cu1 I1 Cu1 I2 99.57(3) 2_666 . . . ?
Cu2 I1 Cu1 Cu2 -103.02(3) . . . 2_666 ?
Cu1 I1 Cu1 Cu2 -46.358(19) 2_666 . . 2_666 ?
Cu2 I1 Cu1 I1 -56.67(2) . . . 2_666 ?
Cu2 I1 Cu1 I1 46.358(19) 2_666 . . 2_666 ?
Cu1 I1 Cu1 I1 0.0 2_666 . . 2_666 ?
C9 N2 N1 C7 1.2(4) . . . . ?
Cu1 N2 N1 C7 -174.9(3) 2_666 . . . ?
C9 N2 N1 Cu2 -176.8(3) . . . . ?
Cu1 N2 N1 Cu2 7.0(3) 2_666 . . . ?
Cu1 Cu2 N1 C7 179.2(3) . . . . ?
I2 Cu2 N1 C7 -15.9(5) . . . . ?
I1 Cu2 N1 C7 124.7(4) . . . . ?
Cu1 Cu2 N1 C7 178.1(5) 2_666 . . . ?
I1 Cu2 N1 C7 -134.9(4) 2_666 . . . ?
Cu1 Cu2 N1 N2 -3.7(5) . . . . ?
I2 Cu2 N1 N2 161.22(19) . . . . ?
I1 Cu2 N1 N2 -58.2(3) . . . . ?
Cu1 Cu2 N1 N2 -4.8(2) 2_666 . . . ?
I1 Cu2 N1 N2 42.2(3) 2_666 . . . ?
C2 N3 C6 C5 -1.6(6) . . . . ?
C1 N3 C6 C5 176.5(4) . . . . ?
C4 C5 C6 N3 0.7(7) . . . . ?
C14 C15 C10 C11 -3.4(7) . . . . ?
C14 C15 C10 C9 176.0(4) . . . . ?
C12 C11 C10 C15 2.2(6) . . . . ?
C12 C11 C10 C9 -177.2(4) . . . . ?
C6 N3 C2 C3 1.4(6) . . . . ?
C1 N3 C2 C3 -176.7(4) . . . . ?
N3 C2 C3 C4 -0.2(6) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C14 C13 C12 C11 -2.5(7) . . . . ?
C12 C13 C14 C15 1.3(7) . . . . ?
C10 C15 C14 C13 1.7(7) . . . . ?
N2 N1 C7 C8 -1.2(5) . . . . ?
Cu2 N1 C7 C8 176.0(3) . . . . ?
N2 N1 C7 C4 177.2(4) . . . . ?
Cu2 N1 C7 C4 -5.7(7) . . . . ?
N1 C7 C8 C9 0.7(5) . . . . ?
C4 C7 C8 C9 -177.6(4) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C6 C5 C4 C7 -178.7(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C2 C3 C4 C7 178.5(4) . . . . ?
N1 C7 C4 C5 -3.8(6) . . . . ?
C8 C7 C4 C5 174.3(4) . . . . ?
N1 C7 C4 C3 177.0(4) . . . . ?
C8 C7 C4 C3 -5.0(6) . . . . ?
N1 N2 C9 C8 -0.8(5) . . . . ?
Cu1 N2 C9 C8 174.0(3) 2_666 . . . ?
N1 N2 C9 C10 -179.9(4) . . . . ?
Cu1 N2 C9 C10 -5.2(7) 2_666 . . . ?
C7 C8 C9 N2 0.0(5) . . . . ?
C7 C8 C9 C10 179.1(4) . . . . ?
C15 C10 C9 N2 -15.6(6) . . . . ?
C11 C10 C9 N2 163.8(4) . . . . ?
C15 C10 C9 C8 165.5(4) . . . . ?
C11 C10 C9 C8 -15.2(6) . . . . ?
C25 C24 C23 C28 -1.2(7) . . . . ?
C25 C24 C23 C16 175.5(4) . . . . ?
C21 C22 C17 C18 -0.3(7) . . . . ?
C21 C22 C17 C16 -174.3(4) . . . . ?
C25 C26 C27 C28 -1.7(8) . . . . ?
C22 C17 C16 O1 138.3(5) . . . . ?
C18 C17 C16 O1 -35.7(7) . . . . ?
C22 C17 C16 C23 -41.6(7) . . . . ?
C18 C17 C16 C23 144.3(5) . . . . ?
C24 C23 C16 O1 -19.7(7) . . . . ?
C28 C23 C16 O1 156.9(5) . . . . ?
C24 C23 C16 C17 160.3(4) . . . . ?
C28 C23 C16 C17 -23.2(7) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C20 C19 C18 C17 -0.5(8) . . . . ?
C22 C17 C18 C19 0.6(7) . . . . ?
C16 C17 C18 C19 174.8(5) . . . . ?
C17 C22 C21 C20 -0.1(7) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C27 C26 C25 C24 1.9(7) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C26 C27 C28 C23 0.1(8) . . . . ?
C24 C23 C28 C27 1.3(7) . . . . ?
C16 C23 C28 C27 -175.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        68.30
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.145
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sqd
_database_code_depnum_ccdc_archive 'CCDC 1525981'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_1_sqd               
;
PROBLEM: Deprecated RES file style based SQUEEZE job ....          ! Note
RESPONSE: The guest acetonitrile  molecule is very disordered.
;
# Added during the CSD deposition process: Friday 06 January 2017 02:04 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        3-LT
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cu4 I4 N6'
_chemical_formula_weight         1232.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   pnma

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

_cell_length_a                   22.6213(6)
_cell_length_b                   18.2046(5)
_cell_length_c                   9.0203(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3714.67(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      68.29

_exptl_crystal_description       sheet
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    28.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0206
_exptl_absorpt_correction_T_max  0.0685
_exptl_absorpt_process_details   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            37092
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         68.40
_reflns_number_total             3519
_reflns_number_gt                3219
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.316 0.250 -0.215 139 41 ' '
2 0.816 0.250 -0.285 139 41 ' '
3 0.684 0.750 0.215 139 41 ' '
4 0.184 0.750 0.285 138 41 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; ?
;
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0493P)²+25.1307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3519
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61532(4) 0.17718(5) 0.53085(11) 0.0381(2) Uani 1 1 d . . .
Cu2 Cu 0.52653(4) 0.18204(5) 0.30822(11) 0.0308(2) Uani 1 1 d . . .
I1 I 0.64469(2) 0.2500 0.27738(6) 0.02449(14) Uani 1 2 d S . .
I2 I 0.47430(2) 0.2500 0.08852(6) 0.02625(14) Uani 1 2 d S . .
I3 I 0.48642(2) 0.2500 0.55536(6) 0.02381(14) Uani 1 2 d S . .
I4 I 0.65843(2) 0.2500 0.74642(6) 0.02685(15) Uani 1 2 d S . .
C1 C 0.3489(2) -0.0634(4) -0.0790(7) 0.0319(14) Uani 1 1 d . . .
H1A H 0.3289 -0.0184 -0.1114 0.048 Uiso 1 1 calc R . .
H1B H 0.3206 -0.0953 -0.0280 0.048 Uiso 1 1 calc R . .
H1C H 0.3650 -0.0891 -0.1655 0.048 Uiso 1 1 calc R . .
C2 C 0.4314(2) -0.0970(3) 0.0828(6) 0.0248(12) Uani 1 1 d . . .
H2 H 0.4239 -0.1469 0.0580 0.030 Uiso 1 1 calc R . .
C3 C 0.4763(2) -0.0805(3) 0.1783(6) 0.0234(12) Uani 1 1 d . . .
H3 H 0.5002 -0.1188 0.2171 0.028 Uiso 1 1 calc R . .
C4 C 0.4874(2) -0.0074(3) 0.2199(6) 0.0182(11) Uani 1 1 d . . .
C5 C 0.4510(2) 0.0461(3) 0.1546(7) 0.0237(12) Uani 1 1 d . . .
H5 H 0.4571 0.0964 0.1775 0.028 Uiso 1 1 calc R . .
C6 C 0.4071(2) 0.0268(3) 0.0591(7) 0.0256(12) Uani 1 1 d . . .
H6 H 0.3827 0.0639 0.0170 0.031 Uiso 1 1 calc R . .
C7 C 0.5345(2) 0.0106(3) 0.3230(6) 0.0179(11) Uani 1 1 d . . .
C8 C 0.5709(2) -0.0380(3) 0.4005(6) 0.0201(11) Uani 1 1 d . . .
H8 H 0.5708 -0.0902 0.3951 0.024 Uiso 1 1 calc R . .
C9 C 0.6072(2) 0.0061(3) 0.4875(6) 0.0200(11) Uani 1 1 d . . .
C10 C 0.6527(2) -0.0182(3) 0.5936(6) 0.0220(11) Uani 1 1 d . . .
C11 C 0.6596(3) -0.0933(3) 0.6201(8) 0.0314(13) Uani 1 1 d . . .
H11 H 0.6357 -0.1274 0.5674 0.038 Uiso 1 1 calc R . .
C12 C 0.7005(3) -0.1188(4) 0.7218(8) 0.0390(16) Uani 1 1 d . . .
H12 H 0.7044 -0.1701 0.7387 0.047 Uiso 1 1 calc R . .
C13 C 0.7359(3) -0.0698(4) 0.7994(7) 0.0337(14) Uani 1 1 d . . .
H13 H 0.7638 -0.0872 0.8697 0.040 Uiso 1 1 calc R . .
C14 C 0.7300(2) 0.0045(3) 0.7732(7) 0.0280(13) Uani 1 1 d . . .
H14 H 0.7541 0.0382 0.8262 0.034 Uiso 1 1 calc R . .
C15 C 0.6893(2) 0.0306(3) 0.6705(6) 0.0251(12) Uani 1 1 d . . .
H15 H 0.6864 0.0819 0.6524 0.030 Uiso 1 1 calc R . .
N1 N 0.59269(19) 0.0776(2) 0.4626(5) 0.0218(10) Uani 1 1 d . . .
N2 N 0.54848(19) 0.0805(2) 0.3611(5) 0.0210(9) Uani 1 1 d . . .
N3 N 0.39759(19) -0.0443(3) 0.0232(5) 0.0240(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.981(5) . ?
Cu1 I4 2.5474(11) . ?
Cu1 Cu1 2.6514(19) 7_565 ?
Cu1 I1 2.7252(11) . ?
Cu1 Cu2 2.8417(14) . ?
Cu1 I3 3.2108(11) . ?
Cu2 N2 1.972(5) . ?
Cu2 Cu2 2.4745(17) 7_565 ?
Cu2 I2 2.6181(10) . ?
Cu2 I3 2.7063(10) . ?
Cu2 I1 2.9586(10) . ?
I1 Cu1 2.7252(11) 7_565 ?
I1 Cu2 2.9586(10) 7_565 ?
I2 Cu2 2.6181(10) 7_565 ?
I3 Cu2 2.7063(10) 7_565 ?
I4 Cu1 2.5474(11) 7_565 ?
C1 N3 1.478(7) . ?
C2 N3 1.340(8) . ?
C2 C3 1.366(8) . ?
C3 C4 1.406(8) . ?
C4 C5 1.404(8) . ?
C4 C7 1.452(8) . ?
C5 C6 1.361(8) . ?
C6 N3 1.350(7) . ?
C7 N2 1.355(7) . ?
C7 C8 1.396(8) . ?
C8 C9 1.391(8) . ?
C9 N1 1.361(7) . ?
C9 C10 1.475(8) . ?
C10 C11 1.396(8) . ?
C10 C15 1.400(8) . ?
C11 C12 1.385(9) . ?
C12 C13 1.388(10) . ?
C13 C14 1.378(9) . ?
C14 C15 1.390(8) . ?
N1 N2 1.357(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 I4 144.31(15) . . ?
N1 Cu1 Cu1 156.16(14) . 7_565 ?
I4 Cu1 Cu1 58.64(2) . 7_565 ?
N1 Cu1 I1 104.31(14) . . ?
I4 Cu1 I1 107.09(3) . . ?
Cu1 Cu1 I1 60.89(2) 7_565 . ?
N1 Cu1 Cu2 68.05(14) . . ?
I4 Cu1 Cu2 142.54(4) . . ?
Cu1 Cu1 Cu2 88.22(2) 7_565 . ?
I1 Cu1 Cu2 64.17(3) . . ?
N1 Cu1 I3 99.46(13) . . ?
I4 Cu1 I3 94.60(3) . . ?
Cu1 Cu1 I3 65.613(17) 7_565 . ?
I1 Cu1 I3 94.49(3) . . ?
Cu2 Cu1 I3 52.69(3) . . ?
N2 Cu2 Cu2 159.57(13) . 7_565 ?
N2 Cu2 I2 137.69(14) . . ?
Cu2 Cu2 I2 61.80(2) 7_565 . ?
N2 Cu2 I3 108.28(14) . . ?
Cu2 Cu2 I3 62.794(19) 7_565 . ?
I2 Cu2 I3 104.84(3) . . ?
N2 Cu2 Cu1 67.79(14) . . ?
Cu2 Cu2 Cu1 91.78(2) 7_565 . ?
I2 Cu2 Cu1 150.30(4) . . ?
I3 Cu2 Cu1 70.68(3) . . ?
N2 Cu2 I1 100.79(13) . . ?
Cu2 Cu2 I1 65.280(17) 7_565 . ?
I2 Cu2 I1 97.98(3) . . ?
I3 Cu2 I1 100.91(3) . . ?
Cu1 Cu2 I1 56.00(3) . . ?
Cu1 I1 Cu1 58.22(4) 7_565 . ?
Cu1 I1 Cu2 84.51(3) 7_565 . ?
Cu1 I1 Cu2 59.83(3) . . ?
Cu1 I1 Cu2 59.83(3) 7_565 7_565 ?
Cu1 I1 Cu2 84.51(3) . 7_565 ?
Cu2 I1 Cu2 49.44(3) . 7_565 ?
Cu2 I2 Cu2 56.40(4) 7_565 . ?
Cu2 I3 Cu2 54.41(4) . 7_565 ?
Cu2 I3 Cu1 56.63(3) . . ?
Cu2 I3 Cu1 80.07(3) 7_565 . ?
Cu1 I4 Cu1 62.72(5) . 7_565 ?
N3 C2 C3 121.3(5) . . ?
C2 C3 C4 120.7(5) . . ?
C3 C4 C5 116.0(5) . . ?
C3 C4 C7 121.1(5) . . ?
C5 C4 C7 122.9(5) . . ?
C6 C5 C4 121.0(5) . . ?
N3 C6 C5 121.0(5) . . ?
N2 C7 C8 109.4(5) . . ?
N2 C7 C4 123.0(5) . . ?
C8 C7 C4 127.6(5) . . ?
C9 C8 C7 105.2(5) . . ?
N1 C9 C8 108.6(5) . . ?
N1 C9 C10 124.3(5) . . ?
C8 C9 C10 127.1(5) . . ?
C11 C10 C15 118.2(5) . . ?
C11 C10 C9 118.9(5) . . ?
C15 C10 C9 122.9(5) . . ?
C12 C11 C10 121.1(6) . . ?
C13 C12 C11 120.2(6) . . ?
C12 C13 C14 119.3(6) . . ?
C15 C14 C13 120.9(6) . . ?
C14 C15 C10 120.2(6) . . ?
C9 N1 N2 109.0(4) . . ?
C9 N1 Cu1 139.6(4) . . ?
N2 N1 Cu1 111.4(3) . . ?
C7 N2 N1 107.8(4) . . ?
C7 N2 Cu2 139.5(4) . . ?
N1 N2 Cu2 112.6(3) . . ?
C2 N3 C6 120.0(5) . . ?
C2 N3 C1 120.4(5) . . ?
C6 N3 C1 119.6(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
N1 Cu1 Cu2 N2 1.9(2) . . . . ?
I4 Cu1 Cu2 N2 -154.17(16) . . . . ?
Cu1 Cu1 Cu2 N2 179.56(14) 7_565 . . . ?
I1 Cu1 Cu2 N2 121.28(14) . . . . ?
I3 Cu1 Cu2 N2 -120.15(14) . . . . ?
N1 Cu1 Cu2 Cu2 -177.71(14) . . . 7_565 ?
I4 Cu1 Cu2 Cu2 26.27(7) . . . 7_565 ?
Cu1 Cu1 Cu2 Cu2 0.0 7_565 . . 7_565 ?
I1 Cu1 Cu2 Cu2 -58.288(17) . . . 7_565 ?
I3 Cu1 Cu2 Cu2 60.288(16) . . . 7_565 ?
N1 Cu1 Cu2 I2 -151.83(16) . . . . ?
I4 Cu1 Cu2 I2 52.15(14) . . . . ?
Cu1 Cu1 Cu2 I2 25.88(8) 7_565 . . . ?
I1 Cu1 Cu2 I2 -32.41(9) . . . . ?
I3 Cu1 Cu2 I2 86.17(9) . . . . ?
N1 Cu1 Cu2 I3 122.00(15) . . . . ?
I4 Cu1 Cu2 I3 -34.02(7) . . . . ?
Cu1 Cu1 Cu2 I3 -60.288(16) 7_565 . . . ?
I1 Cu1 Cu2 I3 -118.58(3) . . . . ?
N1 Cu1 Cu2 I1 -119.42(15) . . . . ?
I4 Cu1 Cu2 I1 84.56(7) . . . . ?
Cu1 Cu1 Cu2 I1 58.288(17) 7_565 . . . ?
I3 Cu1 Cu2 I1 118.58(3) . . . . ?
N1 Cu1 I1 Cu1 159.78(13) . . . 7_565 ?
I4 Cu1 I1 Cu1 -37.40(4) . . . 7_565 ?
Cu2 Cu1 I1 Cu1 103.29(2) . . . 7_565 ?
I3 Cu1 I1 Cu1 58.82(3) . . . 7_565 ?
N1 Cu1 I1 Cu2 56.49(14) . . . . ?
I4 Cu1 I1 Cu2 -140.70(5) . . . . ?
Cu1 Cu1 I1 Cu2 -103.29(2) 7_565 . . . ?
I3 Cu1 I1 Cu2 -44.48(2) . . . . ?
N1 Cu1 I1 Cu2 102.08(14) . . . 7_565 ?
I4 Cu1 I1 Cu2 -95.10(4) . . . 7_565 ?
Cu1 Cu1 I1 Cu2 -57.70(2) 7_565 . . 7_565 ?
Cu2 Cu1 I1 Cu2 45.60(3) . . . 7_565 ?
I3 Cu1 I1 Cu2 1.12(2) . . . 7_565 ?
N2 Cu2 I1 Cu1 -109.87(14) . . . 7_565 ?
Cu2 Cu2 I1 Cu1 54.39(2) 7_565 . . 7_565 ?
I2 Cu2 I1 Cu1 108.24(3) . . . 7_565 ?
I3 Cu2 I1 Cu1 1.35(3) . . . 7_565 ?
Cu1 Cu2 I1 Cu1 -56.21(4) . . . 7_565 ?
N2 Cu2 I1 Cu1 -53.66(14) . . . . ?
Cu2 Cu2 I1 Cu1 110.60(3) 7_565 . . . ?
I2 Cu2 I1 Cu1 164.45(4) . . . . ?
I3 Cu2 I1 Cu1 57.56(3) . . . . ?
N2 Cu2 I1 Cu2 -164.26(14) . . . 7_565 ?
I2 Cu2 I1 Cu2 53.85(3) . . . 7_565 ?
I3 Cu2 I1 Cu2 -53.04(3) . . . 7_565 ?
Cu1 Cu2 I1 Cu2 -110.60(3) . . . 7_565 ?
N2 Cu2 I2 Cu2 -172.11(19) . . . 7_565 ?
I3 Cu2 I2 Cu2 47.25(4) . . . 7_565 ?
Cu1 Cu2 I2 Cu2 -29.67(10) . . . 7_565 ?
I1 Cu2 I2 Cu2 -56.33(3) . . . 7_565 ?
N2 Cu2 I3 Cu2 160.03(14) . . . 7_565 ?
I2 Cu2 I3 Cu2 -46.69(4) . . . 7_565 ?
Cu1 Cu2 I3 Cu2 102.55(2) . . . 7_565 ?
I1 Cu2 I3 Cu2 54.70(3) . . . 7_565 ?
N2 Cu2 I3 Cu1 57.47(14) . . . . ?
Cu2 Cu2 I3 Cu1 -102.55(2) 7_565 . . . ?
I2 Cu2 I3 Cu1 -149.24(4) . . . . ?
I1 Cu2 I3 Cu1 -47.86(3) . . . . ?
N1 Cu1 I3 Cu2 -52.88(14) . . . . ?
I4 Cu1 I3 Cu2 160.04(4) . . . . ?
Cu1 Cu1 I3 Cu2 107.61(3) 7_565 . . . ?
I1 Cu1 I3 Cu2 52.46(3) . . . . ?
N1 Cu1 I3 Cu2 -106.58(15) . . . 7_565 ?
I4 Cu1 I3 Cu2 106.35(3) . . . 7_565 ?
Cu1 Cu1 I3 Cu2 53.92(2) 7_565 . . 7_565 ?
I1 Cu1 I3 Cu2 -1.24(3) . . . 7_565 ?
Cu2 Cu1 I3 Cu2 -53.69(4) . . . 7_565 ?
N1 Cu1 I4 Cu1 -171.0(2) . . . 7_565 ?
I1 Cu1 I4 Cu1 38.42(4) . . . 7_565 ?
Cu2 Cu1 I4 Cu1 -31.20(8) . . . 7_565 ?
I3 Cu1 I4 Cu1 -57.72(3) . . . 7_565 ?
N3 C2 C3 C4 1.6(8) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C2 C3 C4 C7 179.1(5) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C7 C4 C5 C6 -179.6(5) . . . . ?
C4 C5 C6 N3 -0.6(9) . . . . ?
C3 C4 C7 N2 177.0(5) . . . . ?
C5 C4 C7 N2 -2.2(8) . . . . ?
C3 C4 C7 C8 -4.9(8) . . . . ?
C5 C4 C7 C8 175.9(5) . . . . ?
N2 C7 C8 C9 0.2(6) . . . . ?
C4 C7 C8 C9 -178.1(5) . . . . ?
C7 C8 C9 N1 0.2(6) . . . . ?
C7 C8 C9 C10 178.3(5) . . . . ?
N1 C9 C10 C11 173.7(5) . . . . ?
C8 C9 C10 C11 -4.1(8) . . . . ?
N1 C9 C10 C15 -5.7(8) . . . . ?
C8 C9 C10 C15 176.5(5) . . . . ?
C15 C10 C11 C12 1.4(9) . . . . ?
C9 C10 C11 C12 -178.1(6) . . . . ?
C10 C11 C12 C13 -0.3(10) . . . . ?
C11 C12 C13 C14 -0.4(10) . . . . ?
C12 C13 C14 C15 -0.1(9) . . . . ?
C13 C14 C15 C10 1.2(9) . . . . ?
C11 C10 C15 C14 -1.8(8) . . . . ?
C9 C10 C15 C14 177.6(5) . . . . ?
C8 C9 N1 N2 -0.6(6) . . . . ?
C10 C9 N1 N2 -178.7(5) . . . . ?
C8 C9 N1 Cu1 178.2(4) . . . . ?
C10 C9 N1 Cu1 0.0(9) . . . . ?
I4 Cu1 N1 C9 -26.5(7) . . . . ?
Cu1 Cu1 N1 C9 172.9(4) 7_565 . . . ?
I1 Cu1 N1 C9 124.6(6) . . . . ?
Cu2 Cu1 N1 C9 178.6(6) . . . . ?
I3 Cu1 N1 C9 -138.3(6) . . . . ?
I4 Cu1 N1 N2 152.3(3) . . . . ?
Cu1 Cu1 N1 N2 -8.3(6) 7_565 . . . ?
I1 Cu1 N1 N2 -56.7(4) . . . . ?
Cu2 Cu1 N1 N2 -2.7(3) . . . . ?
I3 Cu1 N1 N2 40.5(4) . . . . ?
C8 C7 N2 N1 -0.6(6) . . . . ?
C4 C7 N2 N1 177.8(5) . . . . ?
C8 C7 N2 Cu2 176.2(4) . . . . ?
C4 C7 N2 Cu2 -5.4(9) . . . . ?
C9 N1 N2 C7 0.7(6) . . . . ?
Cu1 N1 N2 C7 -178.4(3) . . . . ?
C9 N1 N2 Cu2 -177.0(3) . . . . ?
Cu1 N1 N2 Cu2 3.9(4) . . . . ?
Cu2 Cu2 N2 C7 -178.1(3) 7_565 . . . ?
I2 Cu2 N2 C7 -18.4(7) . . . . ?
I3 Cu2 N2 C7 121.4(5) . . . . ?
Cu1 Cu2 N2 C7 -179.3(6) . . . . ?
I1 Cu2 N2 C7 -133.2(5) . . . . ?
Cu2 Cu2 N2 N1 -1.5(7) 7_565 . . . ?
I2 Cu2 N2 N1 158.2(3) . . . . ?
I3 Cu2 N2 N1 -62.0(4) . . . . ?
Cu1 Cu2 N2 N1 -2.7(3) . . . . ?
I1 Cu2 N2 N1 43.4(4) . . . . ?
C3 C2 N3 C6 -1.0(8) . . . . ?
C3 C2 N3 C1 -179.5(5) . . . . ?
C5 C6 N3 C2 0.5(8) . . . . ?
C5 C6 N3 C1 179.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        68.40
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.697
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.182
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       ', Luminescent'
