# Electronic Supplementary Material (ESI) for ChemComm.
# 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_bs_pp_cuidmap_0m
_database_code_depnum_ccdc_archive 'CCDC 1040412'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Cu(DMAP)4I]I'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H40 Cu I2 N8'
_chemical_formula_weight         806.02

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   18.1909(3)
_cell_length_b                   19.1754(4)
_cell_length_c                   20.7590(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.8500(10)
_cell_angle_gamma                90.00
_cell_volume                     6672.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3192
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4707
_exptl_absorpt_correction_T_max  0.5698
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61812
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         28.12
_reflns_number_total             16166
_reflns_number_gt                8300
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16166
_refine_ls_number_parameters     719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4392(4) 0.2582(3) 0.2503(3) 0.0702(17) Uani 1 1 d . . .
H1 H 0.4463 0.2605 0.2971 0.084 Uiso 1 1 calc R . .
C2 C 0.4911(4) 0.2183(3) 0.2336(3) 0.0676(16) Uani 1 1 d . . .
H2 H 0.5311 0.1938 0.2685 0.081 Uiso 1 1 calc R . .
C3 C 0.3723(3) 0.2901(3) 0.1386(3) 0.0629(15) Uani 1 1 d . . .
H3 H 0.3313 0.3149 0.1051 0.076 Uiso 1 1 calc R . .
C4 C 0.4220(3) 0.2515(3) 0.1166(3) 0.0595(14) Uani 1 1 d . . .
H4 H 0.4133 0.2506 0.0694 0.071 Uiso 1 1 calc R . .
C5 C 0.1436(4) 0.3435(3) 0.1538(3) 0.0662(15) Uani 1 1 d . . .
H5 H 0.1456 0.3914 0.1617 0.079 Uiso 1 1 calc R . .
C6 C 0.0717(3) 0.3151(3) 0.1146(3) 0.0608(14) Uani 1 1 d . . .
H6 H 0.0265 0.3432 0.0972 0.073 Uiso 1 1 calc R . .
C7 C 0.0660(3) 0.2444(3) 0.1008(3) 0.0561(13) Uani 1 1 d . . .
C8 C 0.1370(3) 0.2050(3) 0.1339(3) 0.0625(14) Uani 1 1 d . . .
H8 H 0.1362 0.1567 0.1297 0.075 Uiso 1 1 calc R . .
C9 C 0.2054(4) 0.2384(3) 0.1714(3) 0.0690(16) Uani 1 1 d . . .
H9 H 0.2513 0.2115 0.1914 0.083 Uiso 1 1 calc R . .
C10 C 0.2593(3) 0.4721(3) 0.3068(3) 0.0624(15) Uani 1 1 d . . .
H10 H 0.2831 0.5014 0.2847 0.075 Uiso 1 1 calc R . .
C11 C 0.2289(4) 0.5013(3) 0.3506(3) 0.0644(15) Uani 1 1 d . . .
H11 H 0.2330 0.5491 0.3585 0.077 Uiso 1 1 calc R . .
C12 C 0.1907(3) 0.4587(3) 0.3846(3) 0.0623(14) Uani 1 1 d . . .
C13 C 0.1831(3) 0.3895(3) 0.3657(3) 0.0635(15) Uani 1 1 d . . .
H13 H 0.1543 0.3596 0.3823 0.076 Uiso 1 1 calc R . .
C14 C 0.2176(3) 0.3647(3) 0.3225(3) 0.0623(14) Uani 1 1 d . . .
H14 H 0.2133 0.3172 0.3128 0.075 Uiso 1 1 calc R . .
C15 C 0.4438(3) 0.4225(3) 0.3628(3) 0.0663(15) Uani 1 1 d . . .
H15 H 0.4162 0.4032 0.3880 0.080 Uiso 1 1 calc R . .
C16 C 0.5105(4) 0.4623(4) 0.3982(3) 0.0801(19) Uani 1 1 d . . .
H16 H 0.5255 0.4703 0.4458 0.096 Uiso 1 1 calc R . .
C17 C 0.5553(3) 0.4905(4) 0.3644(3) 0.0738(17) Uani 1 1 d . . .
C18 C 0.5289(3) 0.4750(3) 0.2937(3) 0.0717(17) Uani 1 1 d . . .
H18 H 0.5574 0.4907 0.2679 0.086 Uiso 1 1 calc R . .
C19 C 0.4609(3) 0.4367(3) 0.2621(3) 0.0691(16) Uani 1 1 d . . .
H19 H 0.4441 0.4286 0.2144 0.083 Uiso 1 1 calc R . .
C20 C 0.7036(3) 0.2538(3) 0.3817(3) 0.0532(13) Uani 1 1 d . . .
C21 C 0.6939(3) 0.3222(3) 0.3593(3) 0.0682(16) Uani 1 1 d . . .
H21 H 0.6608 0.3517 0.3715 0.082 Uiso 1 1 calc R . .
C22 C 0.7325(4) 0.3467(3) 0.3196(3) 0.0703(16) Uani 1 1 d . . .
H22 H 0.7260 0.3934 0.3065 0.084 Uiso 1 1 calc R . .
C23 C 0.7871(3) 0.2398(3) 0.3182(3) 0.0547(13) Uani 1 1 d . . .
H23 H 0.8180 0.2107 0.3030 0.066 Uiso 1 1 calc R . .
C24 C 0.7529(3) 0.2114(3) 0.3592(3) 0.0546(13) Uani 1 1 d . . .
H24 H 0.7615 0.1648 0.3725 0.066 Uiso 1 1 calc R . .
C25 C 0.7201(4) 0.4669(3) 0.1787(3) 0.0645(15) Uani 1 1 d . . .
H25 H 0.7654 0.4944 0.1988 0.077 Uiso 1 1 calc R . .
C26 C 0.6487(4) 0.4997(3) 0.1492(3) 0.0702(16) Uani 1 1 d . . .
H26 H 0.6459 0.5481 0.1497 0.084 Uiso 1 1 calc R . .
C27 C 0.5782(4) 0.4595(4) 0.1176(3) 0.0714(17) Uani 1 1 d . . .
C28 C 0.5887(3) 0.3879(3) 0.1187(3) 0.0679(16) Uani 1 1 d . . .
H28 H 0.5450 0.3588 0.0974 0.082 Uiso 1 1 calc R . .
C29 C 0.6624(3) 0.3605(3) 0.1507(3) 0.0722(17) Uani 1 1 d . . .
H29 H 0.6667 0.3121 0.1519 0.087 Uiso 1 1 calc R . .
C30 C 0.8609(3) 0.4210(3) 0.1213(3) 0.0590(14) Uani 1 1 d . . .
H30 H 0.8121 0.4010 0.0941 0.071 Uiso 1 1 calc R . .
C31 C 0.8948(3) 0.4665(3) 0.0889(3) 0.0551(13) Uani 1 1 d . . .
H31 H 0.8695 0.4758 0.0414 0.066 Uiso 1 1 calc R . .
C32 C 0.9686(3) 0.4987(3) 0.1291(3) 0.0551(13) Uani 1 1 d . . .
C33 C 1.0030(3) 0.4772(3) 0.1996(3) 0.0590(14) Uani 1 1 d . . .
H33 H 1.0532 0.4937 0.2281 0.071 Uiso 1 1 calc R . .
C34 C 0.9645(3) 0.4333(3) 0.2264(3) 0.0593(14) Uani 1 1 d . . .
H34 H 0.9887 0.4226 0.2737 0.071 Uiso 1 1 calc R . .
C35 C 0.9726(3) 0.2946(3) 0.3610(3) 0.0607(14) Uani 1 1 d . . .
H35 H 0.9491 0.3196 0.3863 0.073 Uiso 1 1 calc R . .
C36 C 1.0422(3) 0.2584(3) 0.3979(3) 0.0590(14) Uani 1 1 d . . .
H36 H 1.0649 0.2607 0.4465 0.071 Uiso 1 1 calc R . .
C37 C 1.0784(3) 0.2183(3) 0.3619(3) 0.0615(15) Uani 1 1 d . . .
C38 C 1.0418(3) 0.2206(3) 0.2893(3) 0.0655(15) Uani 1 1 d . . .
H38 H 1.0637 0.1960 0.2624 0.079 Uiso 1 1 calc R . .
C39 C 0.9731(3) 0.2593(3) 0.2570(3) 0.0672(16) Uani 1 1 d . . .
H39 H 0.9505 0.2599 0.2084 0.081 Uiso 1 1 calc R . .
C40 C 0.1221(4) 0.4409(5) 0.4631(4) 0.106(3) Uani 1 1 d . . .
H40A H 0.0728 0.4260 0.4272 0.159 Uiso 1 1 calc R . .
H40B H 0.1110 0.4663 0.4981 0.159 Uiso 1 1 calc R . .
H40C H 0.1542 0.4009 0.4839 0.159 Uiso 1 1 calc R . .
C41 C 0.1859(7) 0.5552(5) 0.4621(6) 0.163(5) Uani 1 1 d . . .
H41A H 0.2403 0.5648 0.4691 0.245 Uiso 1 1 calc R . .
H41B H 0.1801 0.5580 0.5061 0.245 Uiso 1 1 calc R . .
H41C H 0.1515 0.5889 0.4304 0.245 Uiso 1 1 calc R . .
C42 C -0.0081(5) 0.1389(4) 0.0442(5) 0.122(3) Uani 1 1 d . . .
H42A H 0.0407 0.1239 0.0410 0.183 Uiso 1 1 calc R . .
H42B H -0.0518 0.1301 0.0006 0.183 Uiso 1 1 calc R . .
H42C H -0.0162 0.1138 0.0809 0.183 Uiso 1 1 calc R . .
C43 C -0.0760(4) 0.2546(4) 0.0269(4) 0.090(2) Uani 1 1 d . . .
H43A H -0.0866 0.2800 0.0622 0.135 Uiso 1 1 calc R . .
H43B H -0.1198 0.2239 0.0030 0.135 Uiso 1 1 calc R . .
H43C H -0.0694 0.2867 -0.0059 0.135 Uiso 1 1 calc R . .
C44 C 0.5356(5) 0.1772(4) 0.0757(4) 0.105(3) Uani 1 1 d . . .
H44A H 0.5051 0.1384 0.0496 0.157 Uiso 1 1 calc R . .
H44B H 0.5891 0.1742 0.0778 0.157 Uiso 1 1 calc R . .
H44C H 0.5116 0.2199 0.0531 0.157 Uiso 1 1 calc R . .
C45 C 0.6007(4) 0.1359(4) 0.1956(4) 0.096(2) Uani 1 1 d . . .
H45A H 0.6368 0.1667 0.2298 0.144 Uiso 1 1 calc R . .
H45B H 0.6288 0.1114 0.1719 0.144 Uiso 1 1 calc R . .
H45C H 0.5791 0.1030 0.2184 0.144 Uiso 1 1 calc R . .
C46 C 1.1752(4) 0.1338(4) 0.3559(5) 0.102(3) Uani 1 1 d . . .
H46A H 1.1310 0.1134 0.3182 0.153 Uiso 1 1 calc R . .
H46B H 1.2063 0.0975 0.3861 0.153 Uiso 1 1 calc R . .
H46C H 1.2078 0.1595 0.3374 0.153 Uiso 1 1 calc R . .
C47 C 1.1946(4) 0.1912(4) 0.4691(4) 0.104(3) Uani 1 1 d . . .
H47A H 1.1783 0.2332 0.4849 0.157 Uiso 1 1 calc R . .
H47B H 1.2496 0.1950 0.4752 0.157 Uiso 1 1 calc R . .
H47C H 1.1884 0.1523 0.4957 0.157 Uiso 1 1 calc R . .
C48 C 0.6634(4) 0.5621(5) 0.3601(6) 0.137(4) Uani 1 1 d . . .
H48A H 0.7053 0.5304 0.3627 0.206 Uiso 1 1 calc R . .
H48B H 0.6861 0.6056 0.3814 0.206 Uiso 1 1 calc R . .
H48C H 0.6294 0.5698 0.3120 0.206 Uiso 1 1 calc R . .
C49 C 0.6388(5) 0.5542(7) 0.4686(6) 0.185(6) Uani 1 1 d . . .
H49A H 0.5931 0.5756 0.4728 0.277 Uiso 1 1 calc R . .
H49B H 0.6823 0.5868 0.4827 0.277 Uiso 1 1 calc R . .
H49C H 0.6539 0.5137 0.4979 0.277 Uiso 1 1 calc R . .
C50 C 0.4848(3) 0.2139(3) 0.1642(3) 0.0593(14) Uani 1 1 d . . .
C51 C 0.9644(4) 0.5723(3) 0.0316(3) 0.084(2) Uani 1 1 d . . .
H51A H 0.9859 0.5495 0.0015 0.127 Uiso 1 1 calc R . .
H51B H 0.9735 0.6216 0.0314 0.127 Uiso 1 1 calc R . .
H51C H 0.9081 0.5635 0.0150 0.127 Uiso 1 1 calc R . .
C52 C 0.6127(4) 0.2720(4) 0.4404(4) 0.094(2) Uani 1 1 d . . .
H52A H 0.6434 0.3051 0.4752 0.142 Uiso 1 1 calc R . .
H52B H 0.5815 0.2439 0.4587 0.142 Uiso 1 1 calc R . .
H52C H 0.5779 0.2964 0.3996 0.142 Uiso 1 1 calc R . .
C53 C 1.0783(4) 0.5791(4) 0.1463(4) 0.090(2) Uani 1 1 d . . .
H53A H 1.0718 0.6017 0.1851 0.135 Uiso 1 1 calc R . .
H53B H 1.0928 0.6131 0.1194 0.135 Uiso 1 1 calc R . .
H53C H 1.1196 0.5446 0.1635 0.135 Uiso 1 1 calc R . .
C54 C 0.4935(5) 0.5638(5) 0.1001(6) 0.149(4) Uani 1 1 d . . .
H54A H 0.5226 0.5744 0.1486 0.224 Uiso 1 1 calc R . .
H54B H 0.4379 0.5734 0.0878 0.224 Uiso 1 1 calc R . .
H54C H 0.5131 0.5920 0.0720 0.224 Uiso 1 1 calc R . .
C55 C 0.6925(5) 0.1604(4) 0.4576(4) 0.100(2) Uani 1 1 d . . .
H55A H 0.6717 0.1230 0.4248 0.149 Uiso 1 1 calc R . .
H55B H 0.6731 0.1560 0.4944 0.149 Uiso 1 1 calc R . .
H55C H 0.7497 0.1584 0.4772 0.149 Uiso 1 1 calc R . .
C56 C 0.4339(4) 0.4477(5) 0.0517(4) 0.121(3) Uani 1 1 d . . .
H56A H 0.4395 0.4246 0.0128 0.182 Uiso 1 1 calc R . .
H56B H 0.3875 0.4769 0.0351 0.182 Uiso 1 1 calc R . .
H56C H 0.4284 0.4136 0.0834 0.182 Uiso 1 1 calc R . .
Cu1 Cu 0.31390(4) 0.35863(4) 0.23849(4) 0.0762(2) Uani 1 1 d . . .
Cu2 Cu 0.83422(4) 0.34860(4) 0.23784(4) 0.0725(2) Uani 1 1 d . . .
I1 I 0.26510(3) 0.48069(2) 0.12168(2) 0.07227(15) Uani 1 1 d . . .
I2 I 0.78163(3) 0.21463(2) 0.13261(2) 0.07717(15) Uani 1 1 d . . .
I3 I 0.88192(3) 0.48275(2) 0.35692(2) 0.08225(16) Uani 1 1 d . . .
I4 I 0.37700(3) 0.23347(3) 0.40388(3) 0.09249(18) Uani 1 1 d . . .
N1 N 0.2570(3) 0.4036(2) 0.2933(2) 0.0582(11) Uani 1 1 d . . .
N2 N 0.2123(3) 0.3076(2) 0.1822(2) 0.0615(12) Uani 1 1 d . . .
N3 N 0.3788(3) 0.2944(3) 0.2041(2) 0.0631(12) Uani 1 1 d . . .
N4 N 0.4171(3) 0.4102(2) 0.2945(2) 0.0629(12) Uani 1 1 d . . .
N5 N 0.7804(3) 0.3066(2) 0.2976(2) 0.0582(11) Uani 1 1 d . . .
N6 N 0.7297(3) 0.3971(2) 0.1808(2) 0.0620(12) Uani 1 1 d . . .
N7 N 0.8934(2) 0.4037(2) 0.1893(2) 0.0574(11) Uani 1 1 d . . .
N8 N 0.9370(2) 0.2959(3) 0.2912(2) 0.0610(12) Uani 1 1 d . . .
N9 N 0.6664(3) 0.2273(3) 0.4219(3) 0.0699(13) Uani 1 1 d . . .
N10 N 1.0033(3) 0.5456(3) 0.1022(3) 0.0703(13) Uani 1 1 d . . .
N12 N 0.6187(3) 0.5336(4) 0.3953(4) 0.109(2) Uani 1 1 d . . .
N13 N 0.1643(3) 0.4852(3) 0.4329(3) 0.0851(16) Uani 1 1 d . . .
N14 N -0.0035(3) 0.2140(3) 0.0595(3) 0.0719(14) Uani 1 1 d . . .
N15 N 0.5368(3) 0.1759(3) 0.1458(3) 0.0743(14) Uani 1 1 d . . .
N16 N 1.1454(3) 0.1804(3) 0.3953(3) 0.0811(15) Uani 1 1 d . . .
N17 N 0.5040(3) 0.4900(4) 0.0877(4) 0.102(2) 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
C1 N3 1.338(8) . ?
C1 C2 1.360(8) . ?
C2 C50 1.403(8) . ?
C3 N3 1.321(7) . ?
C3 C4 1.377(7) . ?
C4 C50 1.388(8) . ?
C5 N2 1.346(7) . ?
C5 C6 1.357(8) . ?
C6 C7 1.381(8) . ?
C7 N14 1.354(7) . ?
C7 C8 1.423(8) . ?
C8 C9 1.345(8) . ?
C9 N2 1.344(7) . ?
C10 N1 1.341(7) . ?
C10 C11 1.355(8) . ?
C11 C12 1.424(8) . ?
C12 N13 1.368(7) . ?
C12 C13 1.376(8) . ?
C13 C14 1.363(8) . ?
C14 N1 1.332(7) . ?
C15 N4 1.329(7) . ?
C15 C16 1.380(8) . ?
C16 C17 1.376(9) . ?
C17 N12 1.360(8) . ?
C17 C18 1.386(9) . ?
C18 C19 1.367(7) . ?
C19 N4 1.327(7) . ?
C20 N9 1.359(7) . ?
C20 C21 1.380(8) . ?
C20 C24 1.417(8) . ?
C21 C22 1.358(8) . ?
C22 N5 1.364(7) . ?
C23 N5 1.341(7) . ?
C23 C24 1.350(7) . ?
C25 N6 1.348(7) . ?
C25 C26 1.357(8) . ?
C26 C27 1.419(9) . ?
C27 N17 1.379(7) . ?
C27 C28 1.384(8) . ?
C28 C29 1.351(7) . ?
C29 N6 1.337(7) . ?
C30 N7 1.343(7) . ?
C30 C31 1.384(7) . ?
C31 C32 1.418(7) . ?
C32 N10 1.339(7) . ?
C32 C33 1.411(8) . ?
C33 C34 1.346(7) . ?
C34 N7 1.347(6) . ?
C35 N8 1.338(7) . ?
C35 C36 1.385(7) . ?
C36 C37 1.402(8) . ?
C37 N16 1.356(7) . ?
C37 C38 1.391(8) . ?
C38 C39 1.383(8) . ?
C39 N8 1.337(7) . ?
C40 N13 1.441(8) . ?
C41 N13 1.462(10) . ?
C42 N14 1.469(9) . ?
C43 N14 1.452(8) . ?
C44 N15 1.446(8) . ?
C45 N15 1.440(8) . ?
C46 N16 1.450(9) . ?
C47 N16 1.457(9) . ?
C48 N12 1.397(11) . ?
C49 N12 1.474(12) . ?
C50 N15 1.362(7) . ?
C51 N10 1.452(8) . ?
C52 N9 1.459(8) . ?
C53 N10 1.464(8) . ?
C54 N17 1.464(11) . ?
C55 N9 1.465(9) . ?
C56 N17 1.450(10) . ?
Cu1 N1 2.007(4) . ?
Cu1 N2 2.016(4) . ?
Cu1 N3 2.018(4) . ?
Cu1 N4 2.040(4) . ?
Cu2 N5 2.023(4) . ?
Cu2 N6 2.033(4) . ?
Cu2 N7 2.033(4) . ?
Cu2 N8 2.034(4) . ?

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
N3 C1 C2 124.7(5) . . ?
C1 C2 C50 120.4(6) . . ?
N3 C3 C4 124.6(6) . . ?
C3 C4 C50 120.6(5) . . ?
N2 C5 C6 124.9(6) . . ?
C5 C6 C7 119.7(5) . . ?
N14 C7 C6 122.1(5) . . ?
N14 C7 C8 121.8(5) . . ?
C6 C7 C8 116.1(5) . . ?
C9 C8 C7 119.3(5) . . ?
N2 C9 C8 124.8(6) . . ?
N1 C10 C11 123.8(5) . . ?
C10 C11 C12 120.1(6) . . ?
N13 C12 C13 122.9(6) . . ?
N13 C12 C11 121.9(6) . . ?
C13 C12 C11 115.2(5) . . ?
C14 C13 C12 120.2(5) . . ?
N1 C14 C13 124.8(5) . . ?
N4 C15 C16 123.2(6) . . ?
C17 C16 C15 121.2(6) . . ?
N12 C17 C16 124.0(7) . . ?
N12 C17 C18 120.8(7) . . ?
C16 C17 C18 115.2(6) . . ?
C19 C18 C17 120.1(6) . . ?
N4 C19 C18 124.8(6) . . ?
N9 C20 C21 122.3(5) . . ?
N9 C20 C24 121.2(5) . . ?
C21 C20 C24 116.6(5) . . ?
C22 C21 C20 120.3(5) . . ?
C21 C22 N5 123.8(5) . . ?
N5 C23 C24 125.4(5) . . ?
C23 C24 C20 118.9(5) . . ?
N6 C25 C26 124.3(6) . . ?
C25 C26 C27 119.4(6) . . ?
N17 C27 C28 122.2(7) . . ?
N17 C27 C26 121.9(6) . . ?
C28 C27 C26 115.9(5) . . ?
C29 C28 C27 119.8(6) . . ?
N6 C29 C28 125.4(6) . . ?
N7 C30 C31 124.7(5) . . ?
C30 C31 C32 119.2(5) . . ?
N10 C32 C33 122.5(5) . . ?
N10 C32 C31 122.6(5) . . ?
C33 C32 C31 114.8(5) . . ?
C34 C33 C32 121.3(5) . . ?
C33 C34 N7 124.4(5) . . ?
N8 C35 C36 124.3(5) . . ?
C35 C36 C37 119.8(5) . . ?
N16 C37 C38 121.9(6) . . ?
N16 C37 C36 122.4(6) . . ?
C38 C37 C36 115.7(5) . . ?
C39 C38 C37 120.3(6) . . ?
N8 C39 C38 124.2(5) . . ?
N15 C50 C4 123.2(5) . . ?
N15 C50 C2 122.1(6) . . ?
C4 C50 C2 114.6(5) . . ?
N1 Cu1 N2 88.78(18) . . ?
N1 Cu1 N3 164.6(2) . . ?
N2 Cu1 N3 91.65(18) . . ?
N1 Cu1 N4 91.82(17) . . ?
N2 Cu1 N4 179.33(18) . . ?
N3 Cu1 N4 87.85(18) . . ?
N5 Cu2 N6 88.44(18) . . ?
N5 Cu2 N7 170.6(2) . . ?
N6 Cu2 N7 91.67(17) . . ?
N5 Cu2 N8 91.73(17) . . ?
N6 Cu2 N8 177.0(2) . . ?
N7 Cu2 N8 88.65(17) . . ?
C14 N1 C10 115.6(5) . . ?
C14 N1 Cu1 120.4(4) . . ?
C10 N1 Cu1 123.9(4) . . ?
C9 N2 C5 115.0(5) . . ?
C9 N2 Cu1 125.5(4) . . ?
C5 N2 Cu1 119.4(4) . . ?
C3 N3 C1 115.2(5) . . ?
C3 N3 Cu1 124.8(4) . . ?
C1 N3 Cu1 119.6(4) . . ?
C19 N4 C15 115.5(5) . . ?
C19 N4 Cu1 119.8(4) . . ?
C15 N4 Cu1 124.6(4) . . ?
C23 N5 C22 115.0(5) . . ?
C23 N5 Cu2 124.7(4) . . ?
C22 N5 Cu2 120.3(4) . . ?
C29 N6 C25 115.0(5) . . ?
C29 N6 Cu2 120.8(4) . . ?
C25 N6 Cu2 123.6(4) . . ?
C30 N7 C34 115.5(4) . . ?
C30 N7 Cu2 123.2(4) . . ?
C34 N7 Cu2 120.7(3) . . ?
C39 N8 C35 115.7(5) . . ?
C39 N8 Cu2 120.6(4) . . ?
C35 N8 Cu2 123.8(4) . . ?
C20 N9 C52 119.0(6) . . ?
C20 N9 C55 119.8(5) . . ?
C52 N9 C55 119.9(5) . . ?
C32 N10 C51 122.3(5) . . ?
C32 N10 C53 120.7(5) . . ?
C51 N10 C53 116.6(5) . . ?
C17 N12 C48 123.3(7) . . ?
C17 N12 C49 118.3(8) . . ?
C48 N12 C49 118.2(7) . . ?
C12 N13 C40 119.8(6) . . ?
C12 N13 C41 122.0(6) . . ?
C40 N13 C41 117.7(6) . . ?
C7 N14 C43 121.3(5) . . ?
C7 N14 C42 121.3(5) . . ?
C43 N14 C42 117.3(5) . . ?
C50 N15 C45 122.5(5) . . ?
C50 N15 C44 122.1(6) . . ?
C45 N15 C44 115.2(5) . . ?
C37 N16 C46 120.0(6) . . ?
C37 N16 C47 121.7(6) . . ?
C46 N16 C47 117.9(6) . . ?
C27 N17 C56 120.4(7) . . ?
C27 N17 C54 120.2(7) . . ?
C56 N17 C54 118.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.12
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.156
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
