# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_HL-293K
_database_code_depnum_ccdc_archive 'CCDC 1556796'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2017-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C7 H10 N6 S'
_chemical_formula_sum            'C7 H10 N6 S'
_chemical_formula_weight         210.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S'
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'
S S 0.1246 0.1234 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9716(4)
_cell_length_b                   6.9908(4)
_cell_length_c                   16.3989(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.259(4)
_cell_angle_gamma                90.00
_cell_volume                     1020.27(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0006
_cell_measurement_theta_min      2.9079
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      293(2)
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4575
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.17
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        8.1402  -99.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        8.1402    0.0000 -180.0000 131

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.3745  -99.0000   30.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0317611000
_diffrn_orient_matrix_UB_12      0.0297215000
_diffrn_orient_matrix_UB_13      0.0354004000
_diffrn_orient_matrix_UB_21      -0.0618511000
_diffrn_orient_matrix_UB_22      -0.0621735000
_diffrn_orient_matrix_UB_23      -0.0107392000
_diffrn_orient_matrix_UB_31      0.0389916000
_diffrn_orient_matrix_UB_32      -0.0744317000
_diffrn_orient_matrix_UB_33      0.0230867000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1463
_reflns_number_total             1797
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1502
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.37130(7) 0.19997(10) 0.27752(3) 0.0507(3) Uani 1 d . . .
N6 N 0.6338(2) 0.3143(3) 0.37282(12) 0.0443(5) Uani 1 d . . .
C6 C 0.5480(2) 0.3022(3) 0.30147(13) 0.0351(5) Uani 1 d . . .
N3 N 0.6179(2) 0.3860(3) 0.24358(12) 0.0419(5) Uani 1 d . . .
N1 N 0.3278(2) -0.0929(3) 0.47203(12) 0.0431(5) Uani 1 d . . .
H1 H 0.3401 -0.1932 0.5025 0.052 Uiso 1 calc . . R
C4 C 0.2539(2) 0.1839(3) 0.42966(13) 0.0395(6) Uani 1 d . . .
C2 C 0.3843(2) -0.0753(3) 0.40090(13) 0.0385(6) Uani 1 d . . .
N2 N 0.2488(2) 0.0636(3) 0.49163(11) 0.0457(5) Uani 1 d . . .
C3 C 0.3385(2) 0.1028(3) 0.37154(12) 0.0360(5) Uani 1 d . . .
N4 N 0.7524(2) 0.4521(3) 0.28045(15) 0.0577(6) Uani 1 d . . .
N5 N 0.7599(2) 0.4087(3) 0.35640(14) 0.0566(6) Uani 1 d . . .
C1 C 0.4764(3) -0.2241(4) 0.36714(19) 0.0567(7) Uani 1 d . . .
H1A H 0.5437 -0.2797 0.4109 0.085 Uiso 1 calc . . GR
H1B H 0.5334 -0.1675 0.3276 0.085 Uiso 1 calc . . GR
H1C H 0.4119 -0.3217 0.3410 0.085 Uiso 1 calc . . GR
C5 C 0.1771(4) 0.3723(4) 0.42790(19) 0.0640(8) Uani 1 d . . .
H5A H 0.0703 0.3532 0.4214 0.096 Uiso 1 calc . . GR
H5B H 0.2039 0.4465 0.3827 0.096 Uiso 1 calc . . GR
H5C H 0.2074 0.4389 0.4785 0.096 Uiso 1 calc . . GR
C7 C 0.5709(3) 0.4020(5) 0.15532(15) 0.0650(8) Uani 1 d . . .
H7A H 0.5688 0.2771 0.1308 0.098 Uiso 1 calc . . GR
H7B H 0.6407 0.4816 0.1311 0.098 Uiso 1 calc . . GR
H7C H 0.4725 0.4578 0.1460 0.098 Uiso 1 calc . . GR


_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
S1 C6 1.738(2) . ?
S1 C3 1.744(2) . ?
N6 C6 1.319(3) . ?
N6 N5 1.366(3) . ?
C6 N3 1.337(3) . ?
N3 N4 1.361(3) . ?
N3 C7 1.460(3) . ?
N1 C2 1.335(3) . ?
N1 N2 1.364(3) . ?
C4 N2 1.324(3) . ?
C4 C3 1.410(3) . ?
C4 C5 1.485(3) . ?
C2 C3 1.379(3) . ?
C2 C1 1.478(3) . ?
N4 N5 1.275(3) . ?

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
C6 S1 C3 102.21(10) . . ?
C6 N6 N5 105.13(19) . . ?
N6 C6 S1 129.78(17) . . ?
N6 C6 N3 109.17(19) . . ?
N3 C6 S1 121.04(17) . . ?
C6 N3 N4 107.60(19) . . ?
C6 N3 C7 129.4(2) . . ?
N4 N3 C7 122.9(2) . . ?
C2 N1 N2 113.45(18) . . ?
N2 C4 C3 109.70(19) . . ?
N2 C4 C5 121.1(2) . . ?
C3 C4 C5 129.2(2) . . ?
N1 C2 C3 105.0(2) . . ?
N1 C2 C1 123.7(2) . . ?
C3 C2 C1 131.3(2) . . ?
C4 N2 N1 105.02(18) . . ?
C4 C3 S1 127.33(18) . . ?
C2 C3 S1 125.75(18) . . ?
C2 C3 C4 106.82(19) . . ?
N5 N4 N3 106.72(19) . . ?
N4 N5 N6 111.38(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex-293K
_database_code_depnum_ccdc_archive 'CCDC 1556797'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 Cu8 I2 N38 S6'
_chemical_formula_sum            'C42 H60 Cu8 I2 N38 S6'
_chemical_formula_weight         2051.76

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'
S S 0.1246 0.1234 '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                   10.4769(4)
_cell_length_b                   11.0875(4)
_cell_length_c                   15.7405(6)
_cell_angle_alpha                93.946(3)
_cell_angle_beta                 95.294(3)
_cell_angle_gamma                91.410(3)
_cell_volume                     1815.46(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4386
_cell_measurement_theta_min      3.4050
_cell_measurement_theta_max      26.6070

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_T_max  0.6872
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11217
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6349
_reflns_number_gt                4806
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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)+(0.0642P)²+3.5020P] 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         6349
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001

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 0.09694(8) 0.28041(7) 0.06702(5) 0.0484(2) Uani 1 1 d . . .
Cu2 Cu 0.02359(8) 0.35546(8) 0.25053(5) 0.0520(3) Uani 1 1 d . . .
Cu3 Cu -0.18068(8) 0.20064(7) 0.12391(4) 0.0448(2) Uani 1 1 d . . .
Cu4 Cu 0.07641(13) 0.55487(12) 0.04971(8) 0.0939(4) Uani 1 1 d . . .
I1 I -0.13369(5) 0.49278(4) 0.10451(3) 0.05760(18) Uani 1 1 d . . .
N1 N 0.2260(5) 0.3529(4) 0.1458(3) 0.0405(12) Uani 1 1 d . . .
N2 N 0.1923(5) 0.3842(5) 0.2265(3) 0.0466(13) Uani 1 1 d . . .
N3 N 0.6609(5) 0.6936(6) 0.2593(4) 0.0611(17) Uani 1 1 d . . .
N4 N 0.6430(8) 0.7966(6) 0.2194(5) 0.077(2) Uani 1 1 d . . .
N5 N 0.5452(8) 0.7779(7) 0.1653(5) 0.081(2) Uani 1 1 d . . .
N6 N 0.4962(6) 0.6633(6) 0.1666(4) 0.0655(17) Uani 1 1 d . . .
N7 N -0.1312(5) 0.3053(5) 0.2909(3) 0.0432(13) Uani 1 1 d . . .
N8 N -0.2165(5) 0.2324(4) 0.2374(3) 0.0406(12) Uani 1 1 d . . .
N9 N -0.3810(5) 0.0844(6) 0.5673(3) 0.0572(16) Uani 1 1 d . . .
N10 N -0.3464(6) -0.0290(7) 0.5806(5) 0.0703(19) Uani 1 1 d . . .
N11 N -0.2990(7) -0.0699(7) 0.5119(5) 0.0749(19) Uani 1 1 d . . .
N12 N -0.3026(6) 0.0162(6) 0.4524(4) 0.0599(16) Uani 1 1 d . . .
N13 N -0.1382(5) 0.1482(4) 0.0146(3) 0.0395(12) Uani 1 1 d . . .
N14 N -0.0168(5) 0.1786(4) -0.0056(3) 0.0386(12) Uani 1 1 d . . .
N15 N -0.0554(5) 0.0444(6) -0.3517(3) 0.0520(14) Uani 1 1 d . . .
N16 N -0.0532(6) 0.1455(7) -0.3947(4) 0.0670(18) Uani 1 1 d . . .
N17 N -0.1028(7) 0.2283(6) -0.3489(4) 0.0702(18) Uani 1 1 d . . .
N18 N -0.1390(6) 0.1837(6) -0.2753(4) 0.0619(17) Uani 1 1 d . . .
N19 N 0.2056(6) 0.6465(5) 0.1249(4) 0.0545(15) Uani 1 1 d . . .
H19D H 0.2509 0.6935 0.0943 0.065 Uiso 1 1 calc R . .
H19E H 0.2575 0.5959 0.1516 0.065 Uiso 1 1 calc R . .
H19F H 0.1679 0.6923 0.1633 0.065 Uiso 1 1 calc R . .
S1 S 0.56016(17) 0.46682(18) 0.25845(14) 0.0611(5) Uani 1 1 d . . .
S2 S -0.38864(19) 0.24760(18) 0.44708(12) 0.0596(5) Uani 1 1 d . . .
S3 S -0.1330(2) -0.03752(16) -0.20540(10) 0.0582(5) Uani 1 1 d . . .
C1 C 0.4183(7) 0.3550(7) 0.0645(5) 0.065(2) Uani 1 1 d . . .
H1A H 0.4686 0.2841 0.0689 0.097 Uiso 1 1 calc R . .
H1B H 0.4734 0.4236 0.0580 0.097 Uiso 1 1 calc R . .
H1C H 0.3560 0.3435 0.0158 0.097 Uiso 1 1 calc R . .
C2 C 0.3513(6) 0.3766(5) 0.1438(4) 0.0430(15) Uani 1 1 d . . .
C3 C 0.3999(6) 0.4251(6) 0.2249(4) 0.0452(16) Uani 1 1 d . . .
C4 C 0.2980(6) 0.4270(6) 0.2748(4) 0.0474(16) Uani 1 1 d . . .
C5 C 0.2936(8) 0.4666(8) 0.3671(5) 0.072(2) Uani 1 1 d . . .
H5A H 0.2267 0.5234 0.3729 0.108 Uiso 1 1 calc R . .
H5B H 0.3745 0.5043 0.3892 0.108 Uiso 1 1 calc R . .
H5C H 0.2769 0.3977 0.3985 0.108 Uiso 1 1 calc R . .
C6 C 0.5698(6) 0.6127(6) 0.2259(5) 0.0504(17) Uani 1 1 d . . .
C7 C 0.7634(9) 0.6817(10) 0.3261(7) 0.100(3) Uani 1 1 d . . .
H7A H 0.8099 0.6103 0.3131 0.150 Uiso 1 1 calc R . .
H7B H 0.7278 0.6756 0.3798 0.150 Uiso 1 1 calc R . .
H7C H 0.8204 0.7514 0.3298 0.150 Uiso 1 1 calc R . .
C8 C -0.1006(8) 0.3874(7) 0.4411(4) 0.068(2) Uani 1 1 d . . .
H8A H -0.0636 0.3336 0.4811 0.102 Uiso 1 1 calc R . .
H8B H -0.1575 0.4403 0.4689 0.102 Uiso 1 1 calc R . .
H8C H -0.0336 0.4345 0.4201 0.102 Uiso 1 1 calc R . .
C9 C -0.1741(6) 0.3152(6) 0.3676(4) 0.0445(15) Uani 1 1 d . . .
C10 C -0.2883(6) 0.2497(6) 0.3649(4) 0.0425(15) Uani 1 1 d . . .
C11 C -0.3126(6) 0.1998(5) 0.2814(4) 0.0408(14) Uani 1 1 d . . .
C12 C -0.4220(7) 0.1211(6) 0.2413(5) 0.0572(19) Uani 1 1 d . . .
H12A H -0.4220 0.1179 0.1802 0.086 Uiso 1 1 calc R . .
H12B H -0.5011 0.1535 0.2575 0.086 Uiso 1 1 calc R . .
H12C H -0.4135 0.0410 0.2604 0.086 Uiso 1 1 calc R . .
C13 C -0.3542(6) 0.1107(7) 0.4890(4) 0.0484(17) Uani 1 1 d . . .
C14 C -0.4384(8) 0.1585(9) 0.6324(5) 0.083(3) Uani 1 1 d . . .
H14A H -0.4145 0.2420 0.6284 0.125 Uiso 1 1 calc R . .
H14B H -0.4085 0.1342 0.6880 0.125 Uiso 1 1 calc R . .
H14C H -0.5300 0.1484 0.6239 0.125 Uiso 1 1 calc R . .
C15 C -0.3283(7) 0.0257(6) -0.0467(4) 0.0559(19) Uani 1 1 d . . .
H15A H -0.3561 0.0442 0.0090 0.084 Uiso 1 1 calc R . .
H15B H -0.3304 -0.0604 -0.0589 0.084 Uiso 1 1 calc R . .
H15C H -0.3842 0.0621 -0.0888 0.084 Uiso 1 1 calc R . .
C16 C -0.1957(6) 0.0740(5) -0.0489(4) 0.0399(14) Uani 1 1 d . . .
C17 C -0.1103(6) 0.0558(5) -0.1103(4) 0.0392(14) Uani 1 1 d . . .
C18 C 0.0014(6) 0.1211(5) -0.0802(4) 0.0393(14) Uani 1 1 d . . .
C19 C 0.1229(7) 0.1359(6) -0.1216(4) 0.0521(17) Uani 1 1 d . . .
H19A H 0.1107 0.1921 -0.1652 0.078 Uiso 1 1 calc R . .
H19B H 0.1458 0.0592 -0.1469 0.078 Uiso 1 1 calc R . .
H19C H 0.1902 0.1661 -0.0794 0.078 Uiso 1 1 calc R . .
C20 C -0.1110(6) 0.0699(6) -0.2798(4) 0.0477(16) Uani 1 1 d . . .
C21 C -0.0044(9) -0.0685(8) -0.3841(5) 0.079(3) Uani 1 1 d . . .
H21A H -0.0095 -0.0715 -0.4454 0.119 Uiso 1 1 calc R . .
H21B H -0.0535 -0.1352 -0.3667 0.119 Uiso 1 1 calc R . .
H21C H 0.0835 -0.0735 -0.3617 0.119 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
Cu1 N14 1.872(5) . ?
Cu1 N1 1.874(5) . ?
Cu2 N2 1.866(5) . ?
Cu2 N7 1.880(5) . ?
Cu3 N8 1.871(5) . ?
Cu3 N13 1.874(5) . ?
Cu4 N19 1.933(5) . ?
Cu4 Cu4 2.382(2) 2_565 ?
Cu4 I1 2.5339(14) . ?
Cu4 I1 2.5768(13) 2_565 ?
I1 Cu4 2.5768(13) 2_565 ?
N1 C2 1.336(8) . ?
N1 N2 1.374(7) . ?
N2 C4 1.341(8) . ?
N3 C6 1.339(8) . ?
N3 N4 1.350(10) . ?
N3 C7 1.447(12) . ?
N4 N5 1.274(10) . ?
N5 N6 1.361(9) . ?
N6 C6 1.318(9) . ?
N7 C9 1.326(8) . ?
N7 N8 1.375(7) . ?
N8 C11 1.331(7) . ?
N9 C13 1.338(8) . ?
N9 N10 1.342(9) . ?
N9 C14 1.453(10) . ?
N10 N11 1.290(10) . ?
N11 N12 1.382(9) . ?
N12 C13 1.313(9) . ?
N13 C16 1.338(7) . ?
N13 N14 1.380(7) . ?
N14 C18 1.328(7) . ?
N15 C20 1.336(8) . ?
N15 N16 1.349(8) . ?
N15 C21 1.452(10) . ?
N16 N17 1.278(9) . ?
N17 N18 1.370(8) . ?
N18 C20 1.302(9) . ?
S1 C6 1.734(7) . ?
S1 C3 1.754(6) . ?
S2 C13 1.730(8) . ?
S2 C10 1.742(6) . ?
S3 C17 1.754(6) . ?
S3 C20 1.752(7) . ?
C1 C2 1.495(9) . ?
C2 C3 1.398(9) . ?
C3 C4 1.382(9) . ?
C4 C5 1.494(9) . ?
C8 C9 1.499(9) . ?
C9 C10 1.379(9) . ?
C10 C11 1.389(8) . ?
C11 C12 1.488(9) . ?
C15 C16 1.480(9) . ?
C16 C17 1.386(9) . ?
C17 C18 1.389(8) . ?
C18 C19 1.493(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Cu1 N1 168.3(2) . . ?
N2 Cu2 N7 168.3(2) . . ?
N8 Cu3 N13 172.3(2) . . ?
N19 Cu4 Cu4 176.7(2) . 2_565 ?
N19 Cu4 I1 120.06(18) . . ?
Cu4 Cu4 I1 63.14(6) 2_565 . ?
N19 Cu4 I1 115.49(18) . 2_565 ?
Cu4 Cu4 I1 61.31(5) 2_565 2_565 ?
I1 Cu4 I1 124.45(5) . 2_565 ?
Cu4 I1 Cu4 55.55(5) . 2_565 ?
C2 N1 N2 109.0(5) . . ?
C2 N1 Cu1 134.2(4) . . ?
N2 N1 Cu1 116.6(4) . . ?
C4 N2 N1 108.0(5) . . ?
C4 N2 Cu2 132.8(4) . . ?
N1 N2 Cu2 119.0(4) . . ?
C6 N3 N4 107.8(7) . . ?
C6 N3 C7 129.6(8) . . ?
N4 N3 C7 122.6(7) . . ?
N5 N4 N3 106.9(6) . . ?
N4 N5 N6 111.1(7) . . ?
C6 N6 N5 105.5(6) . . ?
C9 N7 N8 108.3(5) . . ?
C9 N7 Cu2 132.4(4) . . ?
N8 N7 Cu2 118.9(3) . . ?
C11 N8 N7 108.4(4) . . ?
C11 N8 Cu3 133.4(4) . . ?
N7 N8 Cu3 118.2(4) . . ?
C13 N9 N10 109.3(6) . . ?
C13 N9 C14 129.6(8) . . ?
N10 N9 C14 121.1(7) . . ?
N11 N10 N9 106.1(6) . . ?
N10 N11 N12 110.7(7) . . ?
C13 N12 N11 105.3(6) . . ?
C16 N13 N14 108.6(5) . . ?
C16 N13 Cu3 133.9(4) . . ?
N14 N13 Cu3 117.0(3) . . ?
C18 N14 N13 108.3(5) . . ?
C18 N14 Cu1 129.2(4) . . ?
N13 N14 Cu1 122.4(3) . . ?
C20 N15 N16 108.1(6) . . ?
C20 N15 C21 129.7(7) . . ?
N16 N15 C21 122.2(6) . . ?
N17 N16 N15 106.7(6) . . ?
N16 N17 N18 110.4(6) . . ?
C20 N18 N17 105.9(6) . . ?
C6 S1 C3 101.6(3) . . ?
C13 S2 C10 102.1(3) . . ?
C17 S3 C20 99.8(3) . . ?
N1 C2 C3 107.9(6) . . ?
N1 C2 C1 122.6(6) . . ?
C3 C2 C1 129.4(6) . . ?
C4 C3 C2 106.3(5) . . ?
C4 C3 S1 126.8(5) . . ?
C2 C3 S1 126.8(5) . . ?
N2 C4 C3 108.7(5) . . ?
N2 C4 C5 121.1(6) . . ?
C3 C4 C5 130.1(6) . . ?
N6 C6 N3 108.6(6) . . ?
N6 C6 S1 128.8(5) . . ?
N3 C6 S1 122.6(6) . . ?
N7 C9 C10 109.0(5) . . ?
N7 C9 C8 121.2(6) . . ?
C10 C9 C8 129.8(6) . . ?
C9 C10 C11 106.0(5) . . ?
C9 C10 S2 125.7(5) . . ?
C11 C10 S2 127.8(5) . . ?
N8 C11 C10 108.3(5) . . ?
N8 C11 C12 121.7(5) . . ?
C10 C11 C12 130.0(6) . . ?
N12 C13 N9 108.6(7) . . ?
N12 C13 S2 128.3(5) . . ?
N9 C13 S2 123.1(6) . . ?
N13 C16 C17 107.9(5) . . ?
N13 C16 C15 121.9(5) . . ?
C17 C16 C15 130.2(5) . . ?
C16 C17 C18 106.7(5) . . ?
C16 C17 S3 127.5(5) . . ?
C18 C17 S3 125.8(5) . . ?
N14 C18 C17 108.4(5) . . ?
N14 C18 C19 122.2(5) . . ?
C17 C18 C19 129.3(5) . . ?
N18 C20 N15 108.8(6) . . ?
N18 C20 S3 128.4(5) . . ?
N15 C20 S3 122.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.108
_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_complex-100K
_database_code_depnum_ccdc_archive 'CCDC 1556798'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H60 Cu8 I2 N38 S6'
_chemical_formula_sum            'C42 H60 Cu8 I2 N38 S6'
_chemical_formula_weight         2051.76
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.33551(13)
_cell_length_b                   10.98757(11)
_cell_length_c                   15.67208(18)
_cell_angle_alpha                93.6941(9)
_cell_angle_beta                 95.8876(10)
_cell_angle_gamma                90.6089(9)
_cell_volume                     1766.42(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17118
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4430
_cell_measurement_theta_min      4.0230
_exptl_absorpt_coefficient_mu    11.626
_exptl_absorpt_correction_T_min  0.45023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18706
_diffrn_reflns_theta_full        73.85
_diffrn_reflns_theta_max         73.85
_diffrn_reflns_theta_min         2.84
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  58.00   0.50    0.50    --    0.00  57.00-150.00   54
  2  ω     47.00  87.00   0.50    0.50    --    0.00  57.00-180.00   80
  3  ω     53.00  88.00   0.50    0.50    --    0.00  57.00 -30.00   70
  4  ω     -2.00  25.00   0.50    0.50    --    0.00  57.00 -30.00   54
  5  ω    -23.00   2.00   0.50    0.50    --    0.00  57.00-150.00   50
  6  ω    -29.00  15.00   0.50    0.50    --    0.00  57.00-180.00   88
  7  ω    -40.00  30.00   0.50    0.50    --    0.00 -38.00-150.00  140
  8  ω      6.00  69.00   0.50    0.50    --   94.60 -30.00-180.00  126
  9  ω     75.00 101.00   0.50    0.50    --   94.60 -30.00-180.00   52
 10  ω    101.00 127.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 11  ω     87.00 120.00   0.50    0.50    --   94.60 -82.00-180.00   66
 12  ω     74.00 128.00   0.50    0.50    --   94.60 -30.00 -60.00  108
 13  ω     89.00 182.00   0.50    0.50    --   94.60   0.00  60.00  186
 14  ω    116.00 183.00   0.50    0.50    --   94.60  30.00 150.00  134
 15  ω     92.00 118.00   0.50    0.50    --   94.60 -82.00  30.00   52
 16  ω     84.00 110.00   0.50    0.50    --   94.60 -82.00   0.00   52
 17  ω     19.00  99.00   0.50    0.50    --   94.60 -82.00  60.00  160
 18  ω     18.00  44.00   0.50    0.50    --   94.60 -82.00-180.00   52
 19  ω      8.00 131.00   0.50    0.50    --   94.60 -82.00 -90.00  246
 20  ω     61.00 104.00   0.50    0.50    --   94.60  30.00 150.00   86
 21  ω      5.00 131.00   0.50    0.50    --   94.60 -82.00 120.00  252
 22  ω      8.00 124.00   0.50    0.50    --   94.60 -61.00 -90.00  232
 23  ω      5.00 110.00   0.50    0.50    --   94.60 -61.00 120.00  210
 24  ω      8.00  67.00   0.50    0.50    --   94.60   0.00  60.00  118
 25  ω     13.00  47.00   0.50    0.50    --   94.60 -30.00 -60.00   68
 26  ω    -85.00 -47.00   0.50    0.50    --    0.00 -38.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1111527000
_diffrn_orient_matrix_UB_12      0.0452932000
_diffrn_orient_matrix_UB_13      -0.0489329000
_diffrn_orient_matrix_UB_21      -0.0963084000
_diffrn_orient_matrix_UB_22      0.0087654000
_diffrn_orient_matrix_UB_23      -0.0810872000
_diffrn_orient_matrix_UB_31      -0.0288140000
_diffrn_orient_matrix_UB_32      0.1327340000
_diffrn_orient_matrix_UB_33      0.0289587000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6878
_reflns_number_total             6928
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -3.530
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.420
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1520
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N19(H19a,H19b,H19c), C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C7(H7a,H7b,H7c),
 C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c),
  C19(H19d,H19e,H19f), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
I1 I -0.13624(2) 0.99339(2) 0.604631(14) 0.02449(12) Uani 1 d . . .
Cu1 Cu 0.09668(5) 0.78180(5) 0.56737(3) 0.01960(15) Uani 1 d . . .
Cu2 Cu 0.02296(5) 0.85839(5) 0.75157(3) 0.02093(16) Uani 1 d . . .
Cu3 Cu -0.18329(5) 0.69903(5) 0.62539(3) 0.01823(15) Uani 1 d . . .
Cu4 Cu 0.07606(8) 1.05357(8) 0.55034(5) 0.0445(2) Uani 1 d . . .
S1 S 0.56646(8) 0.97004(9) 0.75991(6) 0.0234(2) Uani 1 d . . .
S2 S -0.39160(9) 0.75060(9) 0.94999(6) 0.0238(2) Uani 1 d . . .
S3 S -0.13417(10) 0.46033(9) 0.29423(6) 0.0244(2) Uani 1 d . . .
N1 N 0.2280(3) 0.8545(3) 0.6465(2) 0.0184(6) Uani 1 d . . .
N2 N 0.1947(3) 0.8870(3) 0.7275(2) 0.0184(6) Uani 1 d . . .
N3 N 0.6637(3) 1.1996(3) 0.7576(2) 0.0262(7) Uani 1 d . . .
N4 N 0.6448(4) 1.3030(3) 0.7160(3) 0.0349(9) Uani 1 d . . .
N5 N 0.5464(4) 1.2818(4) 0.6603(3) 0.0354(8) Uani 1 d . . .
N6 N 0.4999(4) 1.1656(3) 0.6626(2) 0.0312(8) Uani 1 d . . .
N7 N -0.1324(3) 0.8074(3) 0.79212(19) 0.0184(6) Uani 1 d . . .
N8 N -0.2200(3) 0.7333(3) 0.7390(2) 0.0173(6) Uani 1 d . . .
N9 N -0.3819(3) 0.5833(3) 1.0702(2) 0.0259(7) Uani 1 d . . .
N10 N -0.3467(3) 0.4676(4) 1.0827(2) 0.0302(8) Uani 1 d . . .
N11 N -0.3001(3) 0.4270(3) 1.0137(2) 0.0282(7) Uani 1 d . . .
N12 N -0.3038(3) 0.5137(3) 0.9541(2) 0.0235(7) Uani 1 d . . .
N13 N -0.1395(3) 0.6461(3) 0.51623(19) 0.0159(6) Uani 1 d . . .
N14 N -0.0195(3) 0.6786(3) 0.49529(19) 0.0174(6) Uani 1 d . . .
N15 N -0.0571(3) 0.5448(3) 0.1472(2) 0.0235(7) Uani 1 d . . .
N16 N -0.0557(3) 0.6474(3) 0.1045(2) 0.0272(7) Uani 1 d . . .
N17 N -0.1056(4) 0.7319(3) 0.1511(2) 0.0280(7) Uani 1 d . . .
N18 N -0.1427(3) 0.6868(3) 0.2243(2) 0.0270(7) Uani 1 d . . .
N19 N 0.2086(3) 1.1490(3) 0.6240(2) 0.0245(7) Uani 1 d . . .
H19A H 0.2770 1.1006 0.6391 0.029 Uiso 1 calc . . GR
H19B H 0.1744 1.1791 0.6721 0.029 Uiso 1 calc . . GR
H19C H 0.2364 1.2119 0.5951 0.029 Uiso 1 calc . . GR
C1 C 0.4228(4) 0.8570(4) 0.5652(3) 0.0251(8) Uani 1 d . . .
H1A H 0.4266 0.9334 0.5365 0.038 Uiso 1 calc . . GR
H1B H 0.3745 0.7950 0.5264 0.038 Uiso 1 calc . . GR
H1C H 0.5113 0.8289 0.5806 0.038 Uiso 1 calc . . GR
C2 C 0.3557(3) 0.8778(3) 0.6446(2) 0.0184(7) Uani 1 d . . .
C3 C 0.4056(3) 0.9280(3) 0.7260(2) 0.0182(7) Uani 1 d . . .
C4 C 0.3008(4) 0.9305(3) 0.7766(2) 0.0198(7) Uani 1 d . . .
C5 C 0.2966(4) 0.9722(4) 0.8686(3) 0.0287(9) Uani 1 d . . .
H5A H 0.2672 0.9046 0.9000 0.043 Uiso 1 calc . . GR
H5B H 0.2362 1.0399 0.8727 0.043 Uiso 1 calc . . GR
H5C H 0.3838 0.9995 0.8935 0.043 Uiso 1 calc . . GR
C6 C 0.5740(3) 1.1163(4) 0.7245(3) 0.0210(7) Uani 1 d . . .
C7 C 0.7679(5) 1.1924(5) 0.8261(4) 0.0464(13) Uani 1 d . . .
H7A H 0.7316 1.1723 0.8789 0.070 Uiso 1 calc . . GR
H7B H 0.8143 1.2711 0.8357 0.070 Uiso 1 calc . . GR
H7C H 0.8284 1.1289 0.8099 0.070 Uiso 1 calc . . GR
C8 C -0.1022(4) 0.8922(4) 0.9429(3) 0.0279(9) Uani 1 d . . .
H8A H -0.1579 0.9571 0.9634 0.042 Uiso 1 calc . . GR
H8B H -0.0244 0.9285 0.9233 0.042 Uiso 1 calc . . GR
H8C H -0.0765 0.8398 0.9898 0.042 Uiso 1 calc . . GR
C9 C -0.1753(4) 0.8179(3) 0.8700(2) 0.0200(7) Uani 1 d . . .
C10 C -0.2909(4) 0.7524(4) 0.8674(2) 0.0198(7) Uani 1 d . . .
C11 C -0.3157(3) 0.7000(3) 0.7831(2) 0.0166(7) Uani 1 d . . .
C12 C -0.4277(4) 0.6214(4) 0.7439(3) 0.0240(8) Uani 1 d . . .
H12A H -0.4081 0.5356 0.7522 0.036 Uiso 1 calc . . GR
H12B H -0.4427 0.6333 0.6822 0.036 Uiso 1 calc . . GR
H12C H -0.5058 0.6436 0.7715 0.036 Uiso 1 calc . . GR
C13 C -0.3549(3) 0.6101(4) 0.9912(2) 0.0216(7) Uani 1 d . . .
C14 C -0.4408(4) 0.6597(5) 1.1355(3) 0.0328(10) Uani 1 d . . .
H14A H -0.4366 0.6181 1.1892 0.049 Uiso 1 calc . . GR
H14B H -0.5319 0.6743 1.1154 0.049 Uiso 1 calc . . GR
H14C H -0.3933 0.7378 1.1457 0.049 Uiso 1 calc . . GR
C15 C -0.3310(4) 0.5190(4) 0.4555(3) 0.0239(8) Uani 1 d . . .
H15A H -0.3944 0.5714 0.4255 0.036 Uiso 1 calc . . GR
H15B H -0.3495 0.5152 0.5154 0.036 Uiso 1 calc . . GR
H15C H -0.3371 0.4367 0.4271 0.036 Uiso 1 calc . . GR
C16 C -0.1974(3) 0.5700(3) 0.4532(2) 0.0177(7) Uani 1 d . . .
C17 C -0.1122(4) 0.5532(3) 0.3896(2) 0.0174(7) Uani 1 d . . .
C18 C 0.0000(4) 0.6219(3) 0.4194(2) 0.0177(7) Uani 1 d . . .
C19 C 0.1200(4) 0.6392(4) 0.3773(2) 0.0218(7) Uani 1 d . . .
H19D H 0.1901 0.6706 0.4202 0.033 Uiso 1 calc . . GR
H19E H 0.1041 0.6975 0.3328 0.033 Uiso 1 calc . . GR
H19F H 0.1454 0.5609 0.3509 0.033 Uiso 1 calc . . GR
C20 C -0.1122(4) 0.5696(4) 0.2199(2) 0.0220(7) Uani 1 d . . .
C21 C -0.0019(4) 0.4301(4) 0.1149(3) 0.0308(9) Uani 1 d . . .
H21A H 0.0815 0.4473 0.0931 0.046 Uiso 1 calc . . GR
H21B H -0.0620 0.3914 0.0684 0.046 Uiso 1 calc . . GR
H21C H 0.0118 0.3751 0.1617 0.046 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu4 2.5298(8) . ?
I1 Cu4 2.5899(9) 2_576 ?
Cu1 Cu4 3.0229(10) . ?
Cu1 N1 1.877(3) . ?
Cu1 N14 1.879(3) . ?
Cu2 N2 1.880(3) . ?
Cu2 N7 1.879(3) . ?
Cu3 N8 1.874(3) . ?
Cu3 N13 1.872(3) . ?
Cu4 I1 2.5899(9) 2_576 ?
Cu4 Cu4 2.3579(16) 2_576 ?
Cu4 N19 1.949(3) . ?
S1 C3 1.741(4) . ?
S1 C6 1.738(4) . ?
S2 C10 1.743(4) . ?
S2 C13 1.742(4) . ?
S3 C17 1.748(4) . ?
S3 C20 1.754(4) . ?
N1 N2 1.374(4) . ?
N1 C2 1.346(5) . ?
N2 C4 1.339(5) . ?
N3 N4 1.353(5) . ?
N3 C6 1.337(5) . ?
N3 C7 1.446(6) . ?
N4 N5 1.279(6) . ?
N5 N6 1.364(5) . ?
N6 C6 1.321(5) . ?
N7 N8 1.385(4) . ?
N7 C9 1.340(5) . ?
N8 C11 1.324(5) . ?
N9 N10 1.347(5) . ?
N9 C13 1.347(5) . ?
N9 C14 1.468(6) . ?
N10 N11 1.285(5) . ?
N11 N12 1.374(5) . ?
N12 C13 1.317(5) . ?
N13 N14 1.365(4) . ?
N13 C16 1.340(4) . ?
N14 C18 1.341(5) . ?
N15 N16 1.348(5) . ?
N15 C20 1.340(5) . ?
N15 C21 1.470(5) . ?
N16 N17 1.289(5) . ?
N17 N18 1.367(5) . ?
N18 C20 1.329(5) . ?
C1 C2 1.492(5) . ?
C2 C3 1.402(5) . ?
C3 C4 1.407(5) . ?
C4 C5 1.488(5) . ?
C8 C9 1.494(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.405(5) . ?
C11 C12 1.493(5) . ?
C15 C16 1.489(5) . ?
C16 C17 1.402(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.480(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
Cu4 I1 Cu4 54.83(3) . 2_576 ?
N1 Cu1 Cu4 74.00(10) . . ?
N1 Cu1 N14 168.10(14) . . ?
N14 Cu1 Cu4 117.86(10) . . ?
N7 Cu2 N2 167.92(14) . . ?
N13 Cu3 N8 172.96(14) . . ?
I1 Cu4 I1 125.17(3) . 2_576 ?
I1 Cu4 Cu1 75.75(3) . . ?
I1 Cu4 Cu1 85.43(3) 2_576 . ?
Cu4 Cu4 I1 63.88(4) 2_576 . ?
Cu4 Cu4 I1 61.29(4) 2_576 2_576 ?
Cu4 Cu4 Cu1 69.41(4) 2_576 . ?
N19 Cu4 I1 121.18(11) . . ?
N19 Cu4 I1 113.59(11) . 2_576 ?
N19 Cu4 Cu1 113.50(10) . . ?
N19 Cu4 Cu4 174.35(12) . 2_576 ?
C6 S1 C3 101.43(18) . . ?
C13 S2 C10 101.43(18) . . ?
C17 S3 C20 99.68(18) . . ?
N2 N1 Cu1 116.8(2) . . ?
C2 N1 Cu1 134.2(3) . . ?
C2 N1 N2 108.9(3) . . ?
N1 N2 Cu2 118.8(2) . . ?
C4 N2 Cu2 132.2(3) . . ?
C4 N2 N1 108.9(3) . . ?
N4 N3 C7 120.8(4) . . ?
C6 N3 N4 108.8(4) . . ?
C6 N3 C7 130.4(4) . . ?
N5 N4 N3 106.2(3) . . ?
N4 N5 N6 111.2(4) . . ?
C6 N6 N5 105.8(4) . . ?
N8 N7 Cu2 119.6(2) . . ?
C9 N7 Cu2 132.2(3) . . ?
C9 N7 N8 107.7(3) . . ?
N7 N8 Cu3 117.5(2) . . ?
C11 N8 Cu3 133.3(3) . . ?
C11 N8 N7 109.2(3) . . ?
N10 N9 C13 108.6(3) . . ?
N10 N9 C14 122.2(3) . . ?
C13 N9 C14 129.3(4) . . ?
N11 N10 N9 106.3(3) . . ?
N10 N11 N12 111.4(4) . . ?
C13 N12 N11 105.1(3) . . ?
N14 N13 Cu3 117.5(2) . . ?
C16 N13 Cu3 133.2(3) . . ?
C16 N13 N14 108.9(3) . . ?
N13 N14 Cu1 123.0(2) . . ?
C18 N14 Cu1 127.9(3) . . ?
C18 N14 N13 109.1(3) . . ?
N16 N15 C21 122.3(3) . . ?
C20 N15 N16 108.4(3) . . ?
C20 N15 C21 129.3(4) . . ?
N17 N16 N15 107.0(3) . . ?
N16 N17 N18 110.6(3) . . ?
C20 N18 N17 105.6(3) . . ?
N1 C2 C1 122.7(3) . . ?
N1 C2 C3 108.0(3) . . ?
C3 C2 C1 129.2(3) . . ?
C2 C3 S1 127.2(3) . . ?
C2 C3 C4 106.0(3) . . ?
C4 C3 S1 126.7(3) . . ?
N2 C4 C3 108.2(3) . . ?
N2 C4 C5 121.9(3) . . ?
C3 C4 C5 130.0(3) . . ?
N3 C6 S1 123.0(3) . . ?
N6 C6 S1 129.0(3) . . ?
N6 C6 N3 108.0(4) . . ?
N7 C9 C8 121.3(3) . . ?
N7 C9 C10 108.9(3) . . ?
C10 C9 C8 129.8(4) . . ?
C9 C10 S2 125.8(3) . . ?
C9 C10 C11 106.1(3) . . ?
C11 C10 S2 127.8(3) . . ?
N8 C11 C10 108.1(3) . . ?
N8 C11 C12 122.7(3) . . ?
C10 C11 C12 129.3(3) . . ?
N9 C13 S2 122.2(3) . . ?
N12 C13 S2 129.1(3) . . ?
N12 C13 N9 108.6(4) . . ?
N13 C16 C15 122.5(3) . . ?
N13 C16 C17 108.0(3) . . ?
C17 C16 C15 129.5(3) . . ?
C16 C17 S3 128.2(3) . . ?
C18 C17 S3 125.7(3) . . ?
C18 C17 C16 106.1(3) . . ?
N14 C18 C17 107.9(3) . . ?
N14 C18 C19 122.9(3) . . ?
C17 C18 C19 129.1(3) . . ?
N15 C20 S3 123.2(3) . . ?
N18 C20 S3 128.4(3) . . ?
N18 C20 N15 108.4(3) . . ?
