# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Comp_1
_database_code_depnum_ccdc_archive 'CCDC 1421005'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H28 Cu3 I4 N8 S2'
_chemical_formula_sum            'C16 H28 Cu3 I4 N8 S2'
_chemical_formula_weight         1094.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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'
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'

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

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

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

_cell_length_a                   15.7968(8)
_cell_length_b                   18.0753(8)
_cell_length_c                   19.9867(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5706.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1890
_cell_measurement_theta_min      2.4115
_cell_measurement_theta_max      25.7685

_exptl_crystal_description       plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_F_000             4088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.712
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173860
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.992
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5851
_reflns_number_gt                4898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+6.3572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5851
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37198(3) 0.00138(2) 0.32397(2) 0.00963(10) Uani 1 1 d . . . . .
Cu2 Cu 0.17556(3) 0.04339(3) 0.26727(3) 0.01728(11) Uani 1 1 d . . . . .
Cu3 Cu 0.13115(3) -0.06549(2) 0.36581(2) 0.01544(11) Uani 1 1 d . . . . .
I1 I 0.19590(2) 0.05855(2) 0.40366(2) 0.01141(6) Uani 1 1 d . . . . .
I2 I 0.14271(2) 0.16505(2) 0.20872(2) 0.01851(7) Uani 1 1 d . . . . .
I3 I 0.12145(2) -0.17278(2) 0.44614(2) 0.01525(7) Uani 1 1 d . . . . .
I4 I 0.05339(2) -0.05950(2) 0.25322(2) 0.01200(6) Uani 1 1 d . . . . .
S11 S 0.46146(6) 0.03750(5) 0.41095(5) 0.0134(2) Uani 1 1 d . . . . .
S21 S 0.28760(6) -0.03571(5) 0.23119(5) 0.01066(19) Uani 1 1 d . . . . .
N12 N 0.37413(19) 0.04692(16) 0.52479(16) 0.0127(7) Uani 1 1 d . . . . .
N15 N 0.36581(18) -0.06341(15) 0.47886(15) 0.0096(6) Uani 1 1 d . . . . .
N17 N 0.3721(2) -0.18694(16) 0.44054(16) 0.0158(7) Uani 1 1 d . . . . .
N20 N 0.36095(19) -0.09691(15) 0.36396(16) 0.0119(7) Uani 1 1 d . . . . .
N22 N 0.38551(18) -0.03850(16) 0.12167(15) 0.0118(7) Uani 1 1 d . . . . .
N25 N 0.38290(18) 0.07148(16) 0.16909(15) 0.0103(6) Uani 1 1 d . . . . .
N27 N 0.3874(2) 0.19346(16) 0.21096(16) 0.0157(7) Uani 1 1 d . . . . .
N30 N 0.37952(18) 0.10036(15) 0.28496(15) 0.0102(6) Uani 1 1 d . . . . .
C11 C 0.3971(2) 0.00693(19) 0.47275(18) 0.0091(7) Uani 1 1 d . . . . .
C12 C 0.3996(3) 0.1223(2) 0.5394(2) 0.0224(9) Uani 1 1 d . . . . .
H12A H 0.4268 0.1439 0.4998 0.034 Uiso 1 1 d R U . . .
H12B H 0.4396 0.1223 0.5768 0.034 Uiso 1 1 d R U . . .
H12C H 0.3497 0.1516 0.5513 0.034 Uiso 1 1 d R U . . .
C13 C 0.3255(3) 0.0046(2) 0.5732(2) 0.0194(9) Uani 1 1 d . . . . .
H13A H 0.2730 0.0310 0.5859 0.023 Uiso 1 1 d R U . . .
H13B H 0.3592 -0.0053 0.6140 0.023 Uiso 1 1 d R U . . .
C14 C 0.3055(3) -0.0673(2) 0.5358(2) 0.0183(9) Uani 1 1 d . . . . .
H14A H 0.3162 -0.1113 0.5641 0.022 Uiso 1 1 d R U . . .
H14B H 0.2461 -0.0683 0.5200 0.022 Uiso 1 1 d R U . . .
C16 C 0.3656(2) -0.11430(19) 0.42644(19) 0.0103(8) Uani 1 1 d . . . . .
C17 C 0.3823(3) -0.2235(2) 0.5040(2) 0.0237(10) Uani 1 1 d . . . . .
H17A H 0.3264 -0.2341 0.5232 0.036 Uiso 1 1 d R U . . .
H17B H 0.4140 -0.1914 0.5345 0.036 Uiso 1 1 d R U . . .
H17C H 0.4132 -0.2700 0.4976 0.036 Uiso 1 1 d R U . . .
C18 C 0.3574(3) -0.22769(19) 0.3779(2) 0.0176(9) Uani 1 1 d . . . . .
H18A H 0.3001 -0.2498 0.3768 0.021 Uiso 1 1 d R U . . .
H18B H 0.4001 -0.2671 0.3714 0.021 Uiso 1 1 d R U . . .
C19 C 0.3666(3) -0.16727(19) 0.3258(2) 0.0187(9) Uani 1 1 d . . . . .
H19A H 0.4217 -0.1712 0.3026 0.022 Uiso 1 1 d R U . . .
H19B H 0.3207 -0.1705 0.2922 0.022 Uiso 1 1 d R U . . .
C21 C 0.3553(2) -0.00016(18) 0.17255(18) 0.0102(8) Uani 1 1 d . . . . .
C22 C 0.3730(2) -0.1170(2) 0.1088(2) 0.0175(9) Uani 1 1 d . . . . .
H22A H 0.3453 -0.1234 0.0654 0.026 Uiso 1 1 d R U . . .
H22B H 0.3374 -0.1382 0.1441 0.026 Uiso 1 1 d R U . . .
H22C H 0.4280 -0.1421 0.1084 0.026 Uiso 1 1 d R U . . .
C23 C 0.4393(2) 0.0062(2) 0.07817(19) 0.0155(8) Uani 1 1 d . . . . .
H23A H 0.4115 0.0156 0.0346 0.019 Uiso 1 1 d R U . . .
H23B H 0.4944 -0.0184 0.0702 0.019 Uiso 1 1 d R U . . .
C24 C 0.4506(2) 0.0779(2) 0.11772(19) 0.0142(8) Uani 1 1 d . . . . .
H24A H 0.5074 0.0806 0.1386 0.017 Uiso 1 1 d R U . . .
H24B H 0.4420 0.1219 0.0890 0.017 Uiso 1 1 d R U . . .
C26 C 0.3812(2) 0.12007(19) 0.2234(2) 0.0110(8) Uani 1 1 d . . . . .
C27 C 0.3646(3) 0.2309(2) 0.1494(2) 0.0225(9) Uani 1 1 d . . . . .
H27A H 0.4160 0.2479 0.1267 0.034 Uiso 1 1 d R U . . .
H27B H 0.3285 0.2735 0.1597 0.034 Uiso 1 1 d R U . . .
H27C H 0.3338 0.1966 0.1203 0.034 Uiso 1 1 d R U . . .
C28 C 0.3812(3) 0.2322(2) 0.2750(2) 0.0234(10) Uani 1 1 d . . . . .
H28A H 0.3276 0.2603 0.2782 0.028 Uiso 1 1 d R U . . .
H28B H 0.4294 0.2665 0.2814 0.028 Uiso 1 1 d R U . . .
C29 C 0.3836(3) 0.16921(19) 0.3259(2) 0.0190(9) Uani 1 1 d . . . . .
H29A H 0.4366 0.1708 0.3524 0.023 Uiso 1 1 d R U . . .
H29B H 0.3348 0.1722 0.3569 0.023 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N30 1.955(3) . y
Cu1 N20 1.956(3) . y
Cu1 S11 2.3337(10) . y
Cu1 S21 2.3801(10) . y
Cu1 Cu2 3.3893(7) . y
Cu1 Cu3 4.0784(7) . y
Cu2 S21 2.3867(10) . y
Cu2 I2 2.5446(5) . y
Cu2 I4 2.6949(5) . y
Cu2 I1 2.7586(6) . y
Cu2 Cu3 2.8713(7) . y
Cu3 I3 2.5223(5) . y
Cu3 I4 2.5660(5) . y
Cu3 I1 2.5777(5) . y
I1 I4 4.3200(4) . y
S11 C11 1.692(4) . ?
S21 C21 1.712(4) . ?
N12 C11 1.318(5) . ?
N12 C12 1.450(5) . ?
N12 C13 1.453(5) . ?
N15 C11 1.370(4) . ?
N15 C16 1.394(5) . ?
N15 C14 1.486(5) . ?
N17 C16 1.347(4) . ?
N17 C17 1.440(5) . ?
N17 C18 1.472(5) . ?
N20 C16 1.290(5) . ?
N20 C19 1.485(4) . ?
N22 C21 1.320(4) . ?
N22 C22 1.454(4) . ?
N22 C23 1.460(5) . ?
N25 C21 1.368(4) . ?
N25 C26 1.397(5) . ?
N25 C24 1.487(4) . ?
N27 C26 1.353(4) . ?
N27 C27 1.449(5) . ?
N27 C28 1.462(5) . ?
N30 C26 1.280(5) . ?
N30 C29 1.491(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.534(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.515(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.529(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.528(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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
N30 Cu1 N20 178.25(12) . . y
N30 Cu1 S11 90.24(9) . . y
N20 Cu1 S11 90.21(9) . . y
N30 Cu1 S21 88.92(9) . . y
N20 Cu1 S21 90.72(9) . . y
S11 Cu1 S21 176.73(4) . . y
N30 Cu1 Cu2 73.59(9) . . ?
N20 Cu1 Cu2 104.98(9) . . ?
S11 Cu1 Cu2 137.81(3) . . ?
S21 Cu1 Cu2 44.76(2) . . ?
N30 Cu1 Cu3 114.19(9) . . ?
N20 Cu1 Cu3 64.14(9) . . ?
S11 Cu1 Cu3 119.68(3) . . ?
S21 Cu1 Cu3 63.50(2) . . ?
Cu2 Cu1 Cu3 44.030(12) . . ?
S21 Cu2 I2 122.01(3) . . y
S21 Cu2 I4 94.94(3) . . y
I2 Cu2 I4 113.73(2) . . y
S21 Cu2 I1 105.77(3) . . y
I2 Cu2 I1 113.104(19) . . y
I4 Cu2 I1 104.767(18) . . y
S21 Cu2 Cu3 88.73(3) . . ?
I2 Cu2 Cu3 149.09(2) . . ?
I4 Cu2 Cu3 54.792(14) . . ?
I1 Cu2 Cu3 54.455(14) . . ?
S21 Cu2 Cu1 44.60(2) . . ?
I2 Cu2 Cu1 122.282(19) . . ?
I4 Cu2 Cu1 122.400(18) . . ?
I1 Cu2 Cu1 65.495(13) . . ?
Cu3 Cu2 Cu1 80.841(16) . . ?
I3 Cu3 I4 124.16(2) . . y
I3 Cu3 I1 120.40(2) . . y
I4 Cu3 I1 114.247(19) . . y
I3 Cu3 Cu2 168.08(2) . . ?
I4 Cu3 Cu2 59.105(15) . . ?
I1 Cu3 Cu2 60.544(15) . . ?
I3 Cu3 Cu1 114.519(16) . . ?
I4 Cu3 Cu1 104.726(16) . . ?
I1 Cu3 Cu1 55.409(11) . . ?
Cu2 Cu3 Cu1 55.129(13) . . ?
Cu3 I1 Cu2 65.001(16) . . y
Cu3 I1 I4 32.792(12) . . ?
Cu2 I1 I4 37.101(11) . . ?
Cu3 I4 Cu2 66.103(16) . . y
Cu3 I4 I1 32.961(11) . . ?
Cu2 I4 I1 38.132(12) . . ?
C11 S11 Cu1 95.08(12) . . ?
C21 S21 Cu1 94.46(12) . . ?
C21 S21 Cu2 116.45(12) . . ?
Cu1 S21 Cu2 90.64(3) . . ?
C11 N12 C12 126.7(3) . . ?
C11 N12 C13 112.5(3) . . ?
C12 N12 C13 120.5(3) . . ?
C11 N15 C16 123.1(3) . . ?
C11 N15 C14 110.1(3) . . ?
C16 N15 C14 122.8(3) . . ?
C16 N17 C17 129.8(3) . . ?
C16 N17 C18 107.3(3) . . ?
C17 N17 C18 122.5(3) . . ?
C16 N20 C19 106.5(3) . . ?
C16 N20 Cu1 127.7(2) . . ?
C19 N20 Cu1 124.2(2) . . ?
C21 N22 C22 126.8(3) . . ?
C21 N22 C23 112.3(3) . . ?
C22 N22 C23 120.9(3) . . ?
C21 N25 C26 123.3(3) . . ?
C21 N25 C24 109.8(3) . . ?
C26 N25 C24 120.1(3) . . ?
C26 N27 C27 126.6(3) . . ?
C26 N27 C28 107.6(3) . . ?
C27 N27 C28 120.2(3) . . ?
C26 N30 C29 107.1(3) . . ?
C26 N30 Cu1 129.7(2) . . ?
C29 N30 Cu1 123.2(2) . . ?
N12 C11 N15 109.8(3) . . ?
N12 C11 S11 124.2(3) . . ?
N15 C11 S11 125.8(3) . . ?
N12 C12 H12A 109.5 . . ?
N12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N12 C13 C14 103.3(3) . . ?
N12 C13 H13A 111.1 . . ?
C14 C13 H13A 111.1 . . ?
N12 C13 H13B 111.1 . . ?
C14 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
N15 C14 C13 101.6(3) . . ?
N15 C14 H14A 111.5 . . ?
C13 C14 H14A 111.5 . . ?
N15 C14 H14B 111.5 . . ?
C13 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
N20 C16 N17 116.4(3) . . ?
N20 C16 N15 124.5(3) . . ?
N17 C16 N15 119.1(3) . . ?
N17 C17 H17A 109.5 . . ?
N17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N17 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N17 C18 C19 102.0(3) . . ?
N17 C18 H18A 111.4 . . ?
C19 C18 H18A 111.4 . . ?
N17 C18 H18B 111.4 . . ?
C19 C18 H18B 111.4 . . ?
H18A C18 H18B 109.2 . . ?
N20 C19 C18 105.0(3) . . ?
N20 C19 H19A 110.7 . . ?
C18 C19 H19A 110.7 . . ?
N20 C19 H19B 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
N22 C21 N25 110.1(3) . . ?
N22 C21 S21 123.8(3) . . ?
N25 C21 S21 126.1(3) . . ?
N22 C22 H22A 109.5 . . ?
N22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N22 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N22 C23 C24 103.2(3) . . ?
N22 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
N22 C23 H23B 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
N25 C24 C23 101.9(3) . . ?
N25 C24 H24A 111.4 . . ?
C23 C24 H24A 111.4 . . ?
N25 C24 H24B 111.4 . . ?
C23 C24 H24B 111.4 . . ?
H24A C24 H24B 109.2 . . ?
N30 C26 N27 116.8(3) . . ?
N30 C26 N25 124.9(3) . . ?
N27 C26 N25 118.1(3) . . ?
N27 C27 H27A 109.5 . . ?
N27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N27 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N27 C28 C29 103.0(3) . . ?
N27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
N27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
N30 C29 C28 104.8(3) . . ?
N30 C29 H29A 110.8 . . ?
C28 C29 H29A 110.8 . . ?
N30 C29 H29B 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?

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
C12 N12 C11 N15 175.2(3) . . . . ?
C13 N12 C11 N15 1.7(4) . . . . ?
C12 N12 C11 S11 -0.9(5) . . . . ?
C13 N12 C11 S11 -174.3(3) . . . . ?
C16 N15 C11 N12 167.4(3) . . . . ?
C14 N15 C11 N12 9.2(4) . . . . ?
C16 N15 C11 S11 -16.6(5) . . . . ?
C14 N15 C11 S11 -174.8(3) . . . . ?
Cu1 S11 C11 N12 -129.6(3) . . . . ?
Cu1 S11 C11 N15 55.0(3) . . . . ?
C11 N12 C13 C14 -11.3(4) . . . . ?
C12 N12 C13 C14 174.8(3) . . . . ?
C11 N15 C14 C13 -15.3(4) . . . . ?
C16 N15 C14 C13 -173.6(3) . . . . ?
N12 C13 C14 N15 15.1(4) . . . . ?
C19 N20 C16 N17 -1.2(4) . . . . ?
Cu1 N20 C16 N17 -167.7(2) . . . . ?
C19 N20 C16 N15 177.5(3) . . . . ?
Cu1 N20 C16 N15 11.0(5) . . . . ?
C17 N17 C16 N20 176.8(4) . . . . ?
C18 N17 C16 N20 -9.5(4) . . . . ?
C17 N17 C16 N15 -2.0(6) . . . . ?
C18 N17 C16 N15 171.7(3) . . . . ?
C11 N15 C16 N20 -29.2(5) . . . . ?
C14 N15 C16 N20 126.3(4) . . . . ?
C11 N15 C16 N17 149.4(3) . . . . ?
C14 N15 C16 N17 -55.1(5) . . . . ?
C16 N17 C18 C19 15.2(4) . . . . ?
C17 N17 C18 C19 -170.6(3) . . . . ?
C16 N20 C19 C18 11.0(4) . . . . ?
Cu1 N20 C19 C18 178.0(2) . . . . ?
N17 C18 C19 N20 -15.5(4) . . . . ?
C22 N22 C21 N25 177.8(3) . . . . ?
C23 N22 C21 N25 0.7(4) . . . . ?
C22 N22 C21 S21 -5.0(5) . . . . ?
C23 N22 C21 S21 177.9(3) . . . . ?
C26 N25 C21 N22 -162.3(3) . . . . ?
C24 N25 C21 N22 -11.4(4) . . . . ?
C26 N25 C21 S21 20.6(5) . . . . ?
C24 N25 C21 S21 171.5(3) . . . . ?
Cu1 S21 C21 N22 127.3(3) . . . . ?
Cu2 S21 C21 N22 -139.7(3) . . . . ?
Cu1 S21 C21 N25 -55.9(3) . . . . ?
Cu2 S21 C21 N25 37.0(4) . . . . ?
C21 N22 C23 C24 9.6(4) . . . . ?
C22 N22 C23 C24 -167.7(3) . . . . ?
C21 N25 C24 C23 16.4(4) . . . . ?
C26 N25 C24 C23 168.4(3) . . . . ?
N22 C23 C24 N25 -14.8(4) . . . . ?
C29 N30 C26 N27 1.1(4) . . . . ?
Cu1 N30 C26 N27 -179.5(2) . . . . ?
C29 N30 C26 N25 176.5(3) . . . . ?
Cu1 N30 C26 N25 -4.1(5) . . . . ?
C27 N27 C26 N30 -159.4(3) . . . . ?
C28 N27 C26 N30 -6.2(5) . . . . ?
C27 N27 C26 N25 24.9(5) . . . . ?
C28 N27 C26 N25 178.1(3) . . . . ?
C21 N25 C26 N30 22.5(5) . . . . ?
C24 N25 C26 N30 -125.5(4) . . . . ?
C21 N25 C26 N27 -162.1(3) . . . . ?
C24 N25 C26 N27 49.8(5) . . . . ?
C26 N27 C28 C29 8.0(4) . . . . ?
C27 N27 C28 C29 163.3(3) . . . . ?
C26 N30 C29 C28 4.2(4) . . . . ?
Cu1 N30 C29 C28 -175.3(2) . . . . ?
N27 C28 C29 N30 -7.3(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13A N22 0.99 2.61 3.525(5) 154.2 2
C13 H13B I4 0.99 3.32 4.194(4) 148.2 2
C13 H13B S11 0.99 2.94 3.464(4) 114.5 5_656
C14 H14A I2 0.99 3.12 3.967(4) 144.7 2
C14 H14B I3 0.99 3.10 3.910(4) 139.8 .
C19 H19A I4 0.99 3.11 3.873(4) 135.4 6_656
C19 H19B S21 0.99 2.77 3.284(4) 112.7 .
C22 H22B S21 0.98 2.66 3.156(4) 111.5 .
C22 H22C I3 0.98 3.29 4.198(4) 154.6 6_656
C24 H24A I1 0.99 3.12 3.914(4) 138.1 6_656
C24 H24B I3 0.99 3.16 4.000(4) 143.2 2_554
C28 H28B I4 0.99 3.21 3.929(4) 131.1 7_665
C29 H29B I1 0.99 3.15 3.900(4) 133.8 .

_refine_diff_density_max         1.542
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.152

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_Comp_2
_database_code_depnum_ccdc_archive 'CCDC 1421006'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Cu I N2 S'
_chemical_formula_sum            'C6 H12 Cu I N2 S'
_chemical_formula_weight         334.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   5.6588(14)
_cell_length_b                   13.432(3)
_cell_length_c                   13.249(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.013(3)
_cell_angle_gamma                90
_cell_volume                     991.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1952
_cell_measurement_theta_min      2.175
_cell_measurement_theta_max      26.42

_exptl_crystal_description       needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.468
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2841
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11382
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2041
_reflns_number_gt                1871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+5.2272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2041
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24228(11) 0.50896(4) 0.50424(5) 0.01754(15) Uani 1 1 d . . . . .
I1 I 0.04464(6) 0.34038(2) 0.55638(2) 0.01631(11) Uani 1 1 d . . . . .
S1 S 0.4384(2) 0.46853(9) 0.36050(9) 0.0146(2) Uani 1 1 d . . . . .
N12 N 0.5151(8) 0.2695(3) 0.3759(3) 0.0200(9) Uani 1 1 d . . . . .
H12 H 0.6663 0.2788 0.4166 0.024 Uiso 1 1 d R U . . .
N15 N 0.1649(8) 0.3110(3) 0.2875(3) 0.0176(9) Uani 1 1 d . . . . .
C11 C 0.3699(8) 0.3449(3) 0.3415(3) 0.0118(9) Uani 1 1 d . . . . .
C13 C 0.4100(10) 0.1731(4) 0.3436(4) 0.0218(11) Uani 1 1 d . . . . .
H13A H 0.3992 0.1345 0.4005 0.026 Uiso 1 1 d R U . . .
H13B H 0.5116 0.1414 0.2964 0.026 Uiso 1 1 d R U . . .
C14 C 0.1601(10) 0.2017(4) 0.2856(4) 0.0231(11) Uani 1 1 d . . . . .
H14A H 0.0091 0.1800 0.3171 0.028 Uiso 1 1 d R U . . .
H14B H 0.1514 0.1813 0.2232 0.028 Uiso 1 1 d R U . . .
C16 C -0.0397(9) 0.3705(4) 0.2421(4) 0.0183(10) Uani 1 1 d . . . . .
H16A H -0.0511 0.4276 0.2790 0.022 Uiso 1 1 d R U . . .
H16B H -0.1785 0.3328 0.2455 0.022 Uiso 1 1 d R U . . .
C17 C -0.0323(9) 0.4000(4) 0.1323(4) 0.0205(11) Uani 1 1 d . . . . .
H17A H 0.1120 0.4384 0.1326 0.025 Uiso 1 1 d R U . . .
H17B H -0.0131 0.3388 0.0930 0.025 Uiso 1 1 d R U . . .
C18 C -0.2627(10) 0.4524(4) 0.0858(4) 0.0276(12) Uani 1 1 d . . . . .
H18A H -0.3938 0.4133 0.0808 0.041 Uiso 1 1 d R U . . .
H18B H -0.2429 0.4793 0.0246 0.041 Uiso 1 1 d R U . . .
H18C H -0.2941 0.5047 0.1284 0.041 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3330(14) 3_666 y
Cu1 S1 2.4264(14) . y
Cu1 I1 2.6311(8) 3_566 y
Cu1 I1 2.6691(8) . y
Cu1 Cu1 2.7354(14) 3_566 y
Cu1 Cu1 2.9482(14) 3_666 y
I1 Cu1 2.6311(8) 3_566 y
I1 I1 4.5399(11) 3_566 y
S1 C11 1.713(5) . ?
S1 Cu1 2.3330(14) 3_666 ?
S1 S1 3.737(3) 3_666 y
N12 C11 1.334(6) . ?
N12 C13 1.458(6) . ?
N12 H12 0.9370 . ?
N15 C11 1.333(6) . ?
N15 C16 1.448(6) . ?
N15 C14 1.469(6) . ?
C13 C14 1.536(8) . ?
C13 H13A 0.9265 . ?
C13 H13B 1.0129 . ?
C14 H14A 1.0551 . ?
C14 H14B 0.8636 . ?
C16 C17 1.514(7) . ?
C16 H16A 0.9179 . ?
C16 H16B 0.9428 . ?
C17 C18 1.516(7) . ?
C17 H17A 0.9658 . ?
C17 H17B 0.9890 . ?
C18 H18A 0.9020 . ?
C18 H18B 0.9131 . ?
C18 H18C 0.9370 . ?

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
S1 Cu1 S1 103.48(5) 3_666 . y
S1 Cu1 I1 119.30(4) 3_666 3_566 y
S1 Cu1 I1 105.94(4) . 3_566 y
S1 Cu1 I1 102.39(4) 3_666 . y
S1 Cu1 I1 106.42(4) . . y
I1 Cu1 I1 117.86(3) 3_566 . y
S1 Cu1 Cu1 132.85(5) 3_666 3_566 ?
S1 Cu1 Cu1 122.68(5) . 3_566 ?
I1 Cu1 Cu1 59.61(3) 3_566 3_566 ?
I1 Cu1 Cu1 58.25(2) . 3_566 ?
S1 Cu1 Cu1 53.16(4) 3_666 3_666 ?
S1 Cu1 Cu1 50.31(3) . 3_666 ?
I1 Cu1 Cu1 127.83(4) 3_566 3_666 ?
I1 Cu1 Cu1 113.73(3) . 3_666 ?
Cu1 Cu1 Cu1 169.28(5) 3_566 3_666 ?
Cu1 I1 Cu1 62.14(3) 3_566 . ?
Cu1 I1 I1 31.316(16) 3_566 3_566 ?
Cu1 I1 I1 30.820(16) . 3_566 ?
C11 S1 Cu1 111.31(16) . 3_666 ?
C11 S1 Cu1 102.10(15) . . ?
Cu1 S1 Cu1 76.52(5) 3_666 . y
C11 S1 S1 111.28(16) . 3_666 ?
Cu1 S1 S1 39.15(3) 3_666 3_666 ?
Cu1 S1 S1 37.37(3) . 3_666 ?
C11 N12 C13 112.3(4) . . ?
C11 N12 H12 122.9 . . ?
C13 N12 H12 124.9 . . ?
C11 N15 C16 126.4(4) . . ?
C11 N15 C14 111.2(4) . . ?
C16 N15 C14 122.2(4) . . ?
N15 C11 N12 110.5(4) . . ?
N15 C11 S1 124.3(4) . . ?
N12 C11 S1 125.2(4) . . ?
N12 C13 C14 102.6(4) . . ?
N12 C13 H13A 109.8 . . ?
C14 C13 H13A 111.2 . . ?
N12 C13 H13B 107.9 . . ?
C14 C13 H13B 111.6 . . ?
H13A C13 H13B 113.1 . . ?
N15 C14 C13 103.2(4) . . ?
N15 C14 H14A 106.4 . . ?
C13 C14 H14A 118.1 . . ?
N15 C14 H14B 109.4 . . ?
C13 C14 H14B 107.1 . . ?
H14A C14 H14B 112.1 . . ?
N15 C16 C17 112.9(4) . . ?
N15 C16 H16A 111.4 . . ?
C17 C16 H16A 108.1 . . ?
N15 C16 H16B 107.2 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 106.7 . . ?
C16 C17 C18 110.3(4) . . ?
C16 C17 H17A 107.5 . . ?
C18 C17 H17A 114.9 . . ?
C16 C17 H17B 108.2 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 106.0 . . ?
C17 C18 H18A 113.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 113.1 . . ?
C17 C18 H18C 110.1 . . ?
H18A C18 H18C 104.0 . . ?
H18B C18 H18C 107.7 . . ?

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
C16 N15 C11 N12 177.1(4) . . . . ?
C14 N15 C11 N12 1.8(6) . . . . ?
C16 N15 C11 S1 -4.6(7) . . . . ?
C14 N15 C11 S1 -179.9(4) . . . . ?
C13 N12 C11 N15 0.8(6) . . . . ?
C13 N12 C11 S1 -177.5(4) . . . . ?
Cu1 S1 C11 N15 163.4(3) 3_666 . . . ?
Cu1 S1 C11 N15 83.3(4) . . . . ?
S1 S1 C11 N15 121.2(4) 3_666 . . . ?
Cu1 S1 C11 N12 -18.5(5) 3_666 . . . ?
Cu1 S1 C11 N12 -98.6(4) . . . . ?
S1 S1 C11 N12 -60.7(4) 3_666 . . . ?
C11 N12 C13 C14 -2.9(6) . . . . ?
C11 N15 C14 C13 -3.4(6) . . . . ?
C16 N15 C14 C13 -179.0(4) . . . . ?
N12 C13 C14 N15 3.6(5) . . . . ?
C11 N15 C16 C17 92.2(6) . . . . ?
C14 N15 C16 C17 -93.0(6) . . . . ?
N15 C16 C17 C18 174.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12 I1 0.94 2.71 3.621(4) 165.8 1_655

_refine_diff_density_max         1.671
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.138

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_comp_3_new
_database_code_depnum_ccdc_archive 'CCDC 1421007'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H44 Cu3 I8 N8 S2'
_chemical_formula_sum            'C24 H44 Cu3 I8 N8 S2'
_chemical_formula_weight         1714.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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'
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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8636(4)
_cell_length_b                   9.7353(5)
_cell_length_c                   15.5128(8)
_cell_angle_alpha                76.049(2)
_cell_angle_beta                 84.558(2)
_cell_angle_gamma                69.582(2)
_cell_volume                     1080.06(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1921
_cell_measurement_theta_min      2.705
_cell_measurement_theta_max      26.175

_exptl_crystal_description       needle
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_F_000             787
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    7.306
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19316
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.353
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8249
_reflns_number_gt                6657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 Software (Bruker, 2010)'
_computing_cell_refinement       'APEX2 Software (Bruker, 2010)'
_computing_data_reduction        'APEX2 Software (Bruker, 2010)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.7974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8249
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.0129(2) Uani 1 2 d S . P . .
Cu2 Cu -0.12897(11) 0.05321(10) 0.06740(5) 0.0183(2) Uani 1 1 d . . . . .
I1 I 0.19934(6) -0.14803(5) 0.10376(3) 0.01455(11) Uani 1 1 d . . . . .
I2 I -0.19039(6) 0.26621(5) 0.15158(3) 0.01829(12) Uani 1 1 d . . . . .
I3 I -0.18621(6) 0.04770(5) 0.32881(3) 0.01687(11) Uani 1 1 d . . . . .
I4 I -0.17509(8) -0.15826(6) 0.49237(3) 0.03354(15) Uani 1 1 d . . . . .
S1 S 0.7000(2) -0.11060(19) 0.12311(10) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.4181(7) 0.0765(6) 0.2027(3) 0.0121(11) Uani 1 1 d . . . . .
N5 N 0.5169(7) -0.1602(6) 0.2749(3) 0.0142(12) Uani 1 1 d . . . . .
N7 N 0.2962(7) 0.3369(6) 0.1419(3) 0.0145(12) Uani 1 1 d . . . . .
N10 N 0.3932(7) 0.1821(6) 0.0469(3) 0.0133(12) Uani 1 1 d . . . . .
C1 C 0.5379(8) -0.0633(7) 0.2027(4) 0.0115(13) Uani 1 1 d . . . . .
C3 C 0.3584(10) -0.0907(8) 0.3278(5) 0.0256(18) Uani 1 1 d . . . . .
H3A H 0.3928 -0.1043 0.3898 0.031 Uiso 1 1 calc R U . . .
H3B H 0.2621 -0.1345 0.3280 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2967(10) 0.0716(8) 0.2818(5) 0.0250(17) Uani 1 1 d . . . . .
H4A H 0.1681 0.1069 0.2641 0.030 Uiso 1 1 calc R U . . .
H4B H 0.3107 0.1344 0.3204 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3744(8) 0.1965(7) 0.1295(4) 0.0123(13) Uani 1 1 d . . . . .
C8 C 0.2633(11) 0.4401(8) 0.0548(4) 0.0235(17) Uani 1 1 d . . . . .
H8A H 0.3367 0.5070 0.0458 0.028 Uiso 1 1 calc R U . . .
H8B H 0.1334 0.5024 0.0476 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3211(11) 0.3364(8) -0.0092(4) 0.0233(17) Uani 1 1 d . . . . .
H9A H 0.2165 0.3467 -0.0440 0.028 Uiso 1 1 calc R U . . .
H9B H 0.4160 0.3597 -0.0507 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6114(12) -0.3232(9) 0.2927(5) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.5646 -0.3639 0.2527 0.049 Uiso 1 1 d R U . . .
H21B H 0.7390 -0.3414 0.2783 0.049 Uiso 1 1 d R U . . .
C22 C 0.5967(13) -0.4066(10) 0.3819(6) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.4692 -0.3850 0.3980 0.052 Uiso 1 1 d R U . . .
H22B H 0.6508 -0.3714 0.4220 0.052 Uiso 1 1 d R U . . .
C23 C 0.6864(12) -0.5728(9) 0.3950(5) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.6212 -0.6111 0.3629 0.054 Uiso 1 1 d R U . . .
H23B H 0.6861 -0.6193 0.4571 0.054 Uiso 1 1 d R U . . .
H23C H 0.8092 -0.5948 0.3733 0.054 Uiso 1 1 d R U . . .
C71 C 0.3111(9) 0.3957(8) 0.2182(4) 0.0162(14) Uani 1 1 d . . . . .
H71A H 0.3729 0.4687 0.1994 0.019 Uiso 1 1 d R U . . .
H71B H 0.3847 0.3139 0.2630 0.019 Uiso 1 1 d R U . . .
C72 C 0.1285(10) 0.4695(9) 0.2586(5) 0.0231(16) Uani 1 1 d . . . . .
H72A H 0.0510 0.5463 0.2130 0.028 Uiso 1 1 d R U . . .
H72B H 0.0707 0.3947 0.2822 0.028 Uiso 1 1 d R U . . .
C73 C 0.1487(11) 0.5405(9) 0.3327(5) 0.0313(19) Uani 1 1 d . . . . .
H73A H 0.2251 0.4646 0.3780 0.047 Uiso 1 1 d R U . . .
H73B H 0.0315 0.5848 0.3577 0.047 Uiso 1 1 d R U . . .
H73C H 0.2024 0.6167 0.3091 0.047 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N10 1.961(5) 2_655 y
Cu1 N10 1.961(5) . y
Cu1 S1 2.3824(16) . y
Cu1 S1 2.3824(16) 2_655 y
Cu1 I1 3.2855(4) 2_655 y
Cu1 I1 3.2855(4) . y
Cu1 Cu2 3.4305(8) 2 y
Cu1 Cu2 4.8287(9) . y
Cu1 Cu1 7.8636(4) 1_455 y
Cu2 S1 2.3899(19) 1_455 y
Cu2 I2 2.5934(10) . y
Cu2 I1 2.6360(9) 2 y
Cu2 I1 2.6525(9) . y
Cu2 Cu2 2.8869(17) 2 y
I1 Cu2 2.6360(9) 2 ?
I1 S1 3.9928(17) 2_655 y
I1 I1 4.4311(8) 2 y
I2 I3 3.0387(6) . y
I3 I4 2.8164(7) . y
S1 C1 1.711(6) . ?
S1 Cu2 2.3898(19) 1_655 ?
N2 C1 1.358(8) . ?
N2 C6 1.388(8) . ?
N2 C4 1.484(8) . ?
N5 C1 1.318(8) . ?
N5 C21 1.467(9) . ?
N5 C3 1.473(8) . ?
N7 C6 1.342(8) . ?
N7 C8 1.461(8) . ?
N7 C71 1.463(8) . ?
N10 C6 1.310(8) . ?
N10 C9 1.484(8) . ?
C3 C4 1.493(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C8 C9 1.513(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C21 C22 1.443(11) . ?
C21 H21A 0.9701 . ?
C21 H21B 0.9700 . ?
C22 C23 1.493(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C71 C72 1.517(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9699 . ?
C72 C73 1.523(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9599 . ?
C73 H73C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Cu1 N10 180.0 2_655 . y
N10 Cu1 S1 90.41(16) 2_655 . y
N10 Cu1 S1 89.59(16) . . y
N10 Cu1 S1 89.59(16) 2_655 2_655 y
N10 Cu1 S1 90.41(16) . 2_655 y
S1 Cu1 S1 180.00(5) . 2_655 y
N10 Cu1 I1 92.63(15) 2_655 2_655 y
N10 Cu1 I1 87.37(15) . 2_655 y
S1 Cu1 I1 88.07(4) . 2_655 y
S1 Cu1 I1 91.93(4) 2_655 2_655 y
N10 Cu1 I1 87.37(15) 2_655 . y
N10 Cu1 I1 92.63(15) . . y
S1 Cu1 I1 91.93(4) . . y
S1 Cu1 I1 88.07(4) 2_655 . y
I1 Cu1 I1 180.00(2) 2_655 . y
N10 Cu1 Cu2 76.77(16) 2_655 2 ?
N10 Cu1 Cu2 103.23(16) . 2 ?
S1 Cu1 Cu2 135.87(4) . 2 ?
S1 Cu1 Cu2 44.13(4) 2_655 2 ?
I1 Cu1 Cu2 133.843(16) 2_655 2 ?
I1 Cu1 Cu2 46.157(16) . 2 ?
N10 Cu1 Cu2 106.78(16) 2_655 . ?
N10 Cu1 Cu2 73.22(16) . . ?
S1 Cu1 Cu2 115.59(4) . . ?
S1 Cu1 Cu2 64.41(4) 2_655 . ?
I1 Cu1 Cu2 148.574(13) 2_655 . ?
I1 Cu1 Cu2 31.426(13) . . ?
Cu2 Cu1 Cu2 36.15(2) 2 . ?
N10 Cu1 Cu1 94.44(16) 2_655 1_455 ?
N10 Cu1 Cu1 85.56(16) . 1_455 ?
S1 Cu1 Cu1 125.34(4) . 1_455 ?
S1 Cu1 Cu1 54.66(4) 2_655 1_455 ?
I1 Cu1 Cu1 145.708(7) 2_655 1_455 ?
I1 Cu1 Cu1 34.292(7) . 1_455 ?
Cu2 Cu1 Cu1 21.239(14) 2 1_455 ?
Cu2 Cu1 Cu1 14.914(10) . 1_455 ?
S1 Cu2 I2 113.88(5) 1_455 . y
S1 Cu2 I1 105.10(5) 1_455 2 y
I2 Cu2 I1 114.41(3) . 2 y
S1 Cu2 I1 97.83(5) 1_455 . y
I2 Cu2 I1 110.56(3) . . y
I1 Cu2 I1 113.83(3) 2 . y
S1 Cu2 Cu2 111.29(6) 1_455 2 ?
I2 Cu2 Cu2 134.43(5) . 2 ?
I1 Cu2 Cu2 57.19(3) 2 2 ?
I1 Cu2 Cu2 56.64(3) . 2 ?
S1 Cu2 Cu1 136.76(5) 1_455 . ?
I2 Cu2 Cu1 95.45(2) . . ?
I1 Cu2 Cu1 89.27(2) 2 . ?
I1 Cu2 Cu1 40.226(15) . . ?
Cu2 Cu2 Cu1 44.51(3) 2 . ?
Cu2 I1 Cu2 66.17(3) 2 . y
Cu2 I1 Cu1 69.82(2) 2 . y
Cu2 I1 Cu1 108.35(2) . . y
Cu2 I1 S1 35.30(3) 2 2_655 ?
Cu2 I1 S1 79.33(3) . 2_655 ?
Cu1 I1 S1 36.61(2) . 2_655 ?
Cu2 I1 I1 33.201(19) 2 2 ?
Cu2 I1 I1 32.968(19) . 2 ?
Cu1 I1 I1 89.041(13) . 2 ?
S1 I1 I1 53.39(2) 2_655 2 ?
Cu2 I2 I3 90.93(2) . . ?
I4 I3 I2 178.85(2) . . y
C1 S1 Cu1 96.1(2) . . ?
C1 S1 Cu2 117.7(2) . 1_655 ?
Cu1 S1 Cu2 91.92(6) . 1_655 y
C1 N2 C6 125.6(5) . . ?
C1 N2 C4 110.0(5) . . ?
C6 N2 C4 121.7(5) . . ?
C1 N5 C21 125.2(6) . . ?
C1 N5 C3 111.4(5) . . ?
C21 N5 C3 122.2(6) . . ?
C6 N7 C8 108.0(5) . . ?
C6 N7 C71 128.5(6) . . ?
C8 N7 C71 118.2(5) . . ?
C6 N10 C9 106.4(5) . . ?
C6 N10 Cu1 129.4(5) . . ?
C9 N10 Cu1 124.2(4) . . ?
N5 C1 N2 110.6(5) . . ?
N5 C1 S1 123.4(5) . . ?
N2 C1 S1 126.0(5) . . ?
N5 C3 C4 104.0(5) . . ?
N5 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
N5 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N2 C4 C3 103.6(5) . . ?
N2 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
N2 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N10 C6 N7 116.3(6) . . ?
N10 C6 N2 124.1(6) . . ?
N7 C6 N2 119.4(5) . . ?
N7 C8 C9 103.5(5) . . ?
N7 C8 H8A 111.1 . . ?
C9 C8 H8A 111.1 . . ?
N7 C8 H8B 111.1 . . ?
C9 C8 H8B 111.1 . . ?
H8A C8 H8B 109.0 . . ?
N10 C9 C8 105.6(5) . . ?
N10 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
N10 C9 H9B 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
C22 C21 N5 116.6(7) . . ?
C22 C21 H21A 107.7 . . ?
N5 C21 H21A 108.1 . . ?
C22 C21 H21B 108.3 . . ?
N5 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 114.4(7) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.3 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C71 C72 113.0(6) . . ?
N7 C71 H71A 108.9 . . ?
C72 C71 H71A 109.0 . . ?
N7 C71 H71B 108.9 . . ?
C72 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 C73 111.3(6) . . ?
C71 C72 H72A 109.5 . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
C73 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C72 C73 H73A 109.4 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N5 C1 N2 173.9(7) . . . . ?
C3 N5 C1 N2 6.1(8) . . . . ?
C21 N5 C1 S1 -7.8(10) . . . . ?
C3 N5 C1 S1 -175.6(5) . . . . ?
C6 N2 C1 N5 -164.5(6) . . . . ?
C4 N2 C1 N5 -3.1(7) . . . . ?
C6 N2 C1 S1 17.2(9) . . . . ?
C4 N2 C1 S1 178.7(5) . . . . ?
Cu1 S1 C1 N5 129.8(5) . . . . ?
Cu2 S1 C1 N5 -134.8(5) 1_655 . . . ?
Cu1 S1 C1 N2 -52.2(5) . . . . ?
Cu2 S1 C1 N2 43.2(6) 1_655 . . . ?
C1 N5 C3 C4 -6.6(8) . . . . ?
C21 N5 C3 C4 -174.7(7) . . . . ?
C1 N2 C4 C3 -1.1(8) . . . . ?
C6 N2 C4 C3 161.2(6) . . . . ?
N5 C3 C4 N2 4.3(8) . . . . ?
C9 N10 C6 N7 1.4(8) . . . . ?
Cu1 N10 C6 N7 179.6(4) . . . . ?
C9 N10 C6 N2 176.7(6) . . . . ?
Cu1 N10 C6 N2 -5.1(9) . . . . ?
C8 N7 C6 N10 -3.8(8) . . . . ?
C71 N7 C6 N10 -157.1(6) . . . . ?
C8 N7 C6 N2 -179.3(6) . . . . ?
C71 N7 C6 N2 27.4(10) . . . . ?
C1 N2 C6 N10 23.6(10) . . . . ?
C4 N2 C6 N10 -135.8(7) . . . . ?
C1 N2 C6 N7 -161.2(6) . . . . ?
C4 N2 C6 N7 39.3(9) . . . . ?
C6 N7 C8 C9 4.2(8) . . . . ?
C71 N7 C8 C9 160.7(6) . . . . ?
C6 N10 C9 C8 1.4(8) . . . . ?
Cu1 N10 C9 C8 -176.9(5) . . . . ?
N7 C8 C9 N10 -3.4(8) . . . . ?
C1 N5 C21 C22 168.5(7) . . . . ?
C3 N5 C21 C22 -25.0(12) . . . . ?
N5 C21 C22 C23 176.7(8) . . . . ?
C6 N7 C71 C72 -124.5(7) . . . . ?
C8 N7 C71 C72 84.5(7) . . . . ?
N7 C71 C72 C73 -175.3(6) . . . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.174

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_Comp_4
_database_code_depnum_ccdc_archive 'CCDC 1421008'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H52 Cu N8 S2, 2(I3)'
_chemical_formula_sum            'C28 H52 Cu I6 N8 S2'
_chemical_formula_weight         1389.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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'
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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3323(4)
_cell_length_b                   11.8411(5)
_cell_length_c                   12.3960(6)
_cell_angle_alpha                65.562(2)
_cell_angle_beta                 81.020(2)
_cell_angle_gamma                74.418(2)
_cell_volume                     1071.13(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      2.541
_cell_measurement_theta_max      28.311

_exptl_crystal_description       prism
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_F_000             655
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.961
_shelx_estimated_absorpt_T_min   0.199
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3129
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60825
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         28.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5360
_reflns_number_gt                4526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 Software (Bruker, 2010)'
_computing_cell_refinement       'APEX2 Software (Bruker, 2010)'
_computing_data_reduction        'APEX2 Software (Bruker, 2010)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+2.2516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct?
_atom_sites_solution_secondary   difmap?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5360
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.5000 0.5000 0.01455(11) Uani 1 2 d S . P . .
S1 S 0.72279(10) 0.56207(7) 0.43740(7) 0.01821(16) Uani 1 1 d . . . . .
N12 N 0.7512(3) 0.3048(2) 0.5483(2) 0.0148(5) Uani 1 1 d . . . . .
N15 N 0.6347(3) 0.3960(2) 0.3764(2) 0.0152(5) Uani 1 1 d . . . . .
N21 N 0.9359(3) 0.3596(2) 0.6367(2) 0.0158(5) Uani 1 1 d . . . . .
N24 N 0.8077(3) 0.2004(2) 0.7512(2) 0.0176(5) Uani 1 1 d . . . . .
C11 C 0.7034(4) 0.4175(3) 0.4529(3) 0.0145(6) Uani 1 1 d . . . . .
C13 C 0.7418(4) 0.1965(3) 0.5201(3) 0.0166(6) Uani 1 1 d . . . . .
H13A H 0.6973 0.1309 0.5891 0.020 Uiso 1 1 d R U . . .
H13B H 0.8523 0.1569 0.4932 0.020 Uiso 1 1 d R U . . .
C14 C 0.6214(4) 0.2628(3) 0.4202(3) 0.0188(6) Uani 1 1 d . . . . .
H14A H 0.6559 0.2285 0.3575 0.023 Uiso 1 1 d R U . . .
H14B H 0.5062 0.2539 0.4503 0.023 Uiso 1 1 d R U . . .
C16 C 0.5394(4) 0.4951(3) 0.2764(3) 0.0196(7) Uani 1 1 d . . . . .
H16A H 0.5609 0.5784 0.2625 0.023 Uiso 1 1 d R U . . .
H16B H 0.4189 0.4996 0.2974 0.023 Uiso 1 1 d R U . . .
C17 C 0.5817(4) 0.4722(3) 0.1630(3) 0.0183(6) Uani 1 1 d . . . . .
H17A H 0.5128 0.5425 0.0998 0.022 Uiso 1 1 d R U . . .
H17B H 0.5517 0.3922 0.1752 0.022 Uiso 1 1 d R U . . .
C18 C 0.7647(4) 0.4629(3) 0.1211(3) 0.0212(7) Uani 1 1 d . . . . .
H18A H 0.8334 0.3854 0.1785 0.025 Uiso 1 1 d R U . . .
H18B H 0.7996 0.5376 0.1187 0.025 Uiso 1 1 d R U . . .
C19 C 0.7957(4) 0.4582(3) -0.0012(3) 0.0224(7) Uani 1 1 d . . . . .
H19A H 0.7679 0.3815 0.0020 0.034 Uiso 1 1 d R U . . .
H19B H 0.9136 0.4561 -0.0267 0.034 Uiso 1 1 d R U . . .
H19C H 0.7260 0.5338 -0.0579 0.034 Uiso 1 1 d R U . . .
C20 C 0.8323(4) 0.2916(3) 0.6438(3) 0.0150(6) Uani 1 1 d . . . . .
C22 C 0.9923(5) 0.3161(3) 0.7580(3) 0.0238(7) Uani 1 1 d . . . . .
H22A H 0.9565 0.3857 0.7872 0.029 Uiso 1 1 d R U . . .
H22B H 1.1153 0.2873 0.7591 0.029 Uiso 1 1 d R U . . .
C23 C 0.9099(4) 0.2057(3) 0.8346(3) 0.0225(7) Uani 1 1 d . . . . .
H23A H 0.9945 0.1251 0.8673 0.027 Uiso 1 1 d R U . . .
H23B H 0.8398 0.2226 0.9009 0.027 Uiso 1 1 d R U . . .
C25 C 0.6506(4) 0.1588(3) 0.7985(3) 0.0185(6) Uani 1 1 d . . . . .
H25A H 0.5861 0.1722 0.7319 0.022 Uiso 1 1 d R U . . .
H25B H 0.5830 0.2112 0.8416 0.022 Uiso 1 1 d R U . . .
C26 C 0.6828(4) 0.0194(3) 0.8818(3) 0.0200(7) Uani 1 1 d . . . . .
H26A H 0.5740 -0.0030 0.9140 0.024 Uiso 1 1 d R U . . .
H26B H 0.7435 0.0082 0.9495 0.024 Uiso 1 1 d R U . . .
C27 C 0.7813(4) -0.0734(3) 0.8273(3) 0.0222(7) Uani 1 1 d . . . . .
H27A H 0.7182 -0.0682 0.7634 0.027 Uiso 1 1 d R U . . .
H27B H 0.8888 -0.0503 0.7918 0.027 Uiso 1 1 d R U . . .
C28 C 0.8144(5) -0.2088(3) 0.9204(3) 0.0309(8) Uani 1 1 d . . . . .
H28A H 0.8766 -0.2138 0.9837 0.046 Uiso 1 1 d R U . . .
H28B H 0.8798 -0.2673 0.8839 0.046 Uiso 1 1 d R U . . .
H28C H 0.7079 -0.2325 0.9538 0.046 Uiso 1 1 d R U . . .
I1 I 0.30849(3) -0.10308(2) 0.82332(2) 0.02445(6) Uani 1 1 d . . . . .
I2 I 0.23605(2) 0.09448(2) 0.58896(2) 0.01752(5) Uani 1 1 d . . . . .
I3 I 0.14614(3) 0.30182(2) 0.35841(2) 0.01954(6) 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 N21 1.945(2) 2_766 y
Cu1 N21 1.945(2) . y
Cu1 S1 2.3776(8) . y
Cu1 S1 2.3776(8) 2_766 y
S1 C11 1.691(3) . ?
N12 C11 1.376(4) . ?
N12 C20 1.386(4) . ?
N12 C13 1.486(4) . ?
N15 C11 1.319(4) . ?
N15 C16 1.466(4) . ?
N15 C14 1.471(4) . ?
N21 C20 1.302(4) . ?
N21 C22 1.482(4) . ?
N24 C20 1.351(4) . ?
N24 C23 1.467(4) . ?
N24 C25 1.472(4) . ?
C13 C14 1.522(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.510(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 C23 1.527(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.517(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.516(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
I1 I2 2.9056(3) . y
I2 I3 2.9379(3) . y

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
N21 Cu1 N21 180.00(14) 2_766 . y
N21 Cu1 S1 91.55(7) 2_766 . y
N21 Cu1 S1 88.45(7) . . y
N21 Cu1 S1 88.45(7) 2_766 2_766 y
N21 Cu1 S1 91.55(7) . 2_766 y
S1 Cu1 S1 180.0 . 2_766 y
C11 S1 Cu1 97.93(11) . . ?
C11 N12 C20 124.8(2) . . ?
C11 N12 C13 109.6(2) . . ?
C20 N12 C13 124.0(2) . . ?
C11 N15 C16 124.8(3) . . ?
C11 N15 C14 112.1(2) . . ?
C16 N15 C14 121.0(2) . . ?
C20 N21 C22 106.7(2) . . ?
C20 N21 Cu1 128.9(2) . . ?
C22 N21 Cu1 124.3(2) . . ?
C20 N24 C23 107.6(2) . . ?
C20 N24 C25 125.8(3) . . ?
C23 N24 C25 117.7(3) . . ?
N15 C11 N12 109.2(3) . . ?
N15 C11 S1 125.0(2) . . ?
N12 C11 S1 125.7(2) . . ?
N12 C13 C14 101.5(2) . . ?
N12 C13 H13A 111.5 . . ?
C14 C13 H13A 111.5 . . ?
N12 C13 H13B 111.5 . . ?
C14 C13 H13B 111.5 . . ?
H13A C13 H13B 109.3 . . ?
N15 C14 C13 102.3(2) . . ?
N15 C14 H14A 111.3 . . ?
C13 C14 H14A 111.3 . . ?
N15 C14 H14B 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
N15 C16 C17 113.3(3) . . ?
N15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 114.0(3) . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 111.7(3) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N21 C20 N24 116.8(3) . . ?
N21 C20 N12 124.2(3) . . ?
N24 C20 N12 119.0(3) . . ?
N21 C22 C23 105.4(3) . . ?
N21 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
N21 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
N24 C23 C22 103.3(2) . . ?
N24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
N24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
N24 C25 C26 111.4(3) . . ?
N24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 115.5(3) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 110.8(3) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
I1 I2 I3 176.652(10) . . y

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
C16 N15 C11 N12 167.2(3) . . . . ?
C14 N15 C11 N12 3.7(3) . . . . ?
C16 N15 C11 S1 -10.9(4) . . . . ?
C14 N15 C11 S1 -174.4(2) . . . . ?
C20 N12 C11 N15 177.9(3) . . . . ?
C13 N12 C11 N15 11.9(3) . . . . ?
C20 N12 C11 S1 -4.0(4) . . . . ?
C13 N12 C11 S1 -170.1(2) . . . . ?
Cu1 S1 C11 N15 -137.4(3) . . . . ?
Cu1 S1 C11 N12 44.9(3) . . . . ?
C11 N12 C13 C14 -21.3(3) . . . . ?
C20 N12 C13 C14 172.5(3) . . . . ?
C11 N15 C14 C13 -16.9(3) . . . . ?
C16 N15 C14 C13 178.9(3) . . . . ?
N12 C13 C14 N15 21.7(3) . . . . ?
C11 N15 C16 C17 136.8(3) . . . . ?
C14 N15 C16 C17 -61.1(4) . . . . ?
N15 C16 C17 C18 -58.5(4) . . . . ?
C16 C17 C18 C19 -172.2(3) . . . . ?
C22 N21 C20 N24 -2.5(4) . . . . ?
Cu1 N21 C20 N24 -178.8(2) . . . . ?
C22 N21 C20 N12 179.5(3) . . . . ?
Cu1 N21 C20 N12 3.2(5) . . . . ?
C23 N24 C20 N21 0.7(4) . . . . ?
C25 N24 C20 N21 146.8(3) . . . . ?
C23 N24 C20 N12 178.8(3) . . . . ?
C25 N24 C20 N12 -35.1(4) . . . . ?
C11 N12 C20 N21 -31.8(5) . . . . ?
C13 N12 C20 N21 132.3(3) . . . . ?
C11 N12 C20 N24 150.3(3) . . . . ?
C13 N12 C20 N24 -45.6(4) . . . . ?
C20 N21 C22 C23 3.1(4) . . . . ?
Cu1 N21 C22 C23 179.6(2) . . . . ?
C20 N24 C23 C22 1.3(4) . . . . ?
C25 N24 C23 C22 -147.9(3) . . . . ?
N21 C22 C23 N24 -2.7(4) . . . . ?
C20 N24 C25 C26 149.3(3) . . . . ?
C23 N24 C25 C26 -67.6(4) . . . . ?
N24 C25 C26 C27 -60.7(4) . . . . ?
C25 C26 C27 C28 176.7(3) . . . . ?

_refine_diff_density_max         1.466
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.131

_shelxl_version_number           2013-3

