# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1034648'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
# Highly disordered solvents are not included.
'C76 H44 Cu8 N36'
_chemical_formula_weight         1969.79

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'

_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                   15.563(3)
_cell_length_b                   17.642(3)
_cell_length_c                   17.736(5)
_cell_angle_alpha                116.804(9)
_cell_angle_beta                 92.853(16)
_cell_angle_gamma                107.383(12)
_cell_volume                     4049.4(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7959
_cell_measurement_theta_min      2.6359
_cell_measurement_theta_max      27.5438

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_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  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18483
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.52
_reflns_number_total             18483
_reflns_number_gt                13159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0664P)²+2.4124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18483
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 370 69 ' '
2 0.187 0.345 0.649 9 1 ' '
3 0.500 1.000 0.500 186 37 ' '
4 0.307 0.271 0.610 10 1 ' '
5 0.444 0.516 0.011 11 1 ' '
6 0.563 0.482 0.988 10 1 ' '
7 0.694 0.728 0.390 10 1 ' '
8 0.813 0.654 0.351 9 1 ' '
_platon_squeeze_details          
;
;

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
Cu6 Cu 0.66343(3) 0.27538(3) 0.13500(3) 0.04194(12) Uani 1 1 d . . .
Cu3 Cu 0.66526(4) 0.17929(3) 0.23283(3) 0.04580(13) Uani 1 1 d . . .
Cu2 Cu 0.81773(3) 0.05885(3) 0.20773(3) 0.04439(13) Uani 1 1 d . . .
Cu4 Cu 0.83811(3) 0.25103(4) 0.24877(3) 0.04694(13) Uani 1 1 d . . .
Cu7 Cu 0.66775(3) 0.48743(3) 0.19102(4) 0.04592(13) Uani 1 1 d . . .
Cu5 Cu 0.77945(4) 0.41192(3) 0.30649(3) 0.04904(14) Uani 1 1 d . . .
Cu8 Cu 0.84483(3) -0.02396(4) 0.34127(4) 0.05160(14) Uani 1 1 d . . .
Cu1 Cu 0.74170(4) 0.13269(3) 0.35974(3) 0.05323(15) Uani 1 1 d . . .
N22 N 0.8730(2) 0.28685(19) 0.3669(2) 0.0374(7) Uani 1 1 d . . .
N25 N 0.8350(2) 0.4640(2) 0.2403(2) 0.0398(7) Uani 1 1 d . . .
N21 N 0.8426(2) 0.2437(2) 0.4132(2) 0.0383(7) Uani 1 1 d . . .
N24 N 0.9407(2) 0.4999(2) 0.1704(2) 0.0440(8) Uani 1 1 d . . .
N16 N 0.5657(2) 0.3114(2) 0.1746(2) 0.0412(7) Uani 1 1 d . . .
N17 N 0.5690(2) 0.4001(2) 0.2077(2) 0.0434(8) Uani 1 1 d . . .
N26 N 0.7934(2) 0.4801(2) 0.1823(2) 0.0388(7) Uani 1 1 d . . .
N23 N 0.9472(2) 0.4221(2) 0.3271(2) 0.0406(7) Uani 1 1 d . . .
C51 C 0.9222(3) 0.4767(2) 0.2311(3) 0.0393(8) Uani 1 1 d . . .
N20 N 0.9765(2) 0.3591(2) 0.4915(2) 0.0469(8) Uani 1 1 d . . .
C50 C 0.9871(3) 0.4674(2) 0.2867(3) 0.0420(9) Uani 1 1 d . . .
C52 C 0.8593(3) 0.5006(3) 0.1410(3) 0.0425(9) Uani 1 1 d . . .
N15 N 0.4296(2) 0.3145(2) 0.2095(2) 0.0472(8) Uani 1 1 d . . .
C45 C 0.9517(3) 0.3555(2) 0.4161(2) 0.0388(8) Uani 1 1 d . . .
C46 C 1.0010(3) 0.4152(2) 0.3832(3) 0.0420(9) Uani 1 1 d . . .
C44 C 0.9064(3) 0.2893(3) 0.4871(2) 0.0425(9) Uani 1 1 d . . .
C43 C 0.9013(3) 0.2649(3) 0.5560(3) 0.0498(10) Uani 1 1 d . . .
C57 C 0.7595(3) 0.4965(3) 0.0224(3) 0.0524(10) Uani 1 1 d . . .
H57 H 0.7063 0.4720 0.0379 0.063 Uiso 1 1 calc R . .
C47 C 1.0968(3) 0.4555(3) 0.4031(3) 0.0598(12) Uani 1 1 d . . .
H47 H 1.1329 0.4521 0.4440 0.072 Uiso 1 1 calc R . .
C53 C 0.8460(3) 0.5186(3) 0.0692(3) 0.0472(10) Uani 1 1 d . . .
C49 C 1.0820(3) 0.5064(3) 0.2998(3) 0.0589(12) Uani 1 1 d . . .
H49 H 1.1084 0.5354 0.2695 0.071 Uiso 1 1 calc R . .
C42 C 0.9783(4) 0.3033(3) 0.6228(3) 0.0635(13) Uani 1 1 d . . .
H42 H 1.0325 0.3455 0.6247 0.076 Uiso 1 1 calc R . .
N27 N 0.8251(4) 0.5458(4) -0.0744(3) 0.0804(14) Uani 1 1 d . . .
C48 C 1.1359(3) 0.5004(4) 0.3603(4) 0.0729(15) Uani 1 1 d . . .
H48 H 1.1998 0.5272 0.3718 0.087 Uiso 1 1 calc R . .
C54 C 0.9211(4) 0.5567(4) 0.0434(4) 0.0701(14) Uani 1 1 d . . .
H54 H 0.9806 0.5753 0.0738 0.084 Uiso 1 1 calc R . .
C39 C 0.8243(4) 0.2021(4) 0.5577(3) 0.0700(14) Uani 1 1 d . . .
H39 H 0.7709 0.1748 0.5150 0.084 Uiso 1 1 calc R . .
C56 C 0.7537(4) 0.5114(3) -0.0476(3) 0.0655(13) Uani 1 1 d . . .
H56 H 0.6952 0.4961 -0.0779 0.079 Uiso 1 1 calc R . .
C55 C 0.9070(4) 0.5672(5) -0.0291(4) 0.0860(19) Uani 1 1 d . . .
H55 H 0.9587 0.5909 -0.0469 0.103 Uiso 1 1 calc R . .
C41 C 0.9731(5) 0.2780(4) 0.6860(3) 0.0820(18) Uani 1 1 d . . .
H41 H 1.0244 0.3060 0.7311 0.098 Uiso 1 1 calc R . .
N32 N 0.9654(2) 0.1963(2) 0.1884(2) 0.0392(7) Uani 1 1 d . . .
N31 N 0.9332(2) 0.1004(2) 0.2796(2) 0.0417(7) Uani 1 1 d . . .
N34 N 0.8270(2) 0.2384(2) 0.1369(2) 0.0362(7) Uani 1 1 d . . .
C65 C 1.0380(3) 0.1918(3) 0.2279(3) 0.0415(9) Uani 1 1 d . . .
N35 N 0.7640(2) 0.2492(2) 0.08986(19) 0.0357(7) Uani 1 1 d . . .
N33 N 0.8858(2) 0.2479(2) 0.0278(2) 0.0415(7) Uani 1 1 d . . .
N30 N 0.9421(2) 0.0762(2) 0.3428(2) 0.0441(8) Uani 1 1 d . . .
N29 N 1.0826(2) 0.1597(2) 0.3436(2) 0.0503(9) Uani 1 1 d . . .
C69 C 0.9810(3) 0.2316(3) 0.1354(3) 0.0409(8) Uani 1 1 d . . .
C71 C 0.8018(3) 0.2542(2) 0.0248(2) 0.0371(8) Uani 1 1 d . . .
C66 C 1.1272(3) 0.2247(3) 0.2176(3) 0.0581(12) Uani 1 1 d . . .
H66 H 1.1764 0.2227 0.2477 0.070 Uiso 1 1 calc R . .
C72 C 0.7578(3) 0.2655(3) -0.0425(3) 0.0446(9) Uani 1 1 d . . .
C70 C 0.8983(3) 0.2383(2) 0.0983(2) 0.0369(8) Uani 1 1 d . . .
N19 N 0.9001(5) 0.2167(4) 0.6866(3) 0.0905(16) Uani 1 1 d . . .
C76 C 0.6647(3) 0.2478(3) -0.0599(3) 0.0550(11) Uani 1 1 d . . .
H76 H 0.6272 0.2287 -0.0279 0.066 Uiso 1 1 calc R . .
C73 C 0.8090(4) 0.2918(3) -0.0931(3) 0.0612(12) Uani 1 1 d . . .
H73 H 0.8721 0.3034 -0.0848 0.073 Uiso 1 1 calc R . .
N36 N 0.6752(4) 0.2842(3) -0.1734(3) 0.0842(15) Uani 1 1 d . . .
C67 C 1.1416(3) 0.2600(4) 0.1624(4) 0.0662(14) Uani 1 1 d . . .
H67 H 1.2005 0.2812 0.1538 0.079 Uiso 1 1 calc R . .
C75 C 0.6268(4) 0.2584(4) -0.1244(4) 0.0759(16) Uani 1 1 d . . .
H75 H 0.5638 0.2468 -0.1341 0.091 Uiso 1 1 calc R . .
C74 C 0.7649(5) 0.3010(4) -0.1571(3) 0.0789(17) Uani 1 1 d . . .
H74 H 0.8004 0.3201 -0.1903 0.095 Uiso 1 1 calc R . .
C40 C 0.8269(5) 0.1799(5) 0.6227(4) 0.099(2) Uani 1 1 d . . .
H40 H 0.7744 0.1367 0.6219 0.119 Uiso 1 1 calc R . .
N7 N 0.6589(2) 0.27743(19) 0.3344(2) 0.0387(7) Uani 1 1 d . . .
N8 N 0.6964(2) 0.36878(19) 0.3640(2) 0.0371(7) Uani 1 1 d . . .
N14 N 0.5147(2) 0.1289(2) 0.1404(2) 0.0381(7) Uani 1 1 d . . .
C64 C 1.0180(3) 0.1503(3) 0.2833(3) 0.0420(9) Uani 1 1 d . . .
N6 N 0.5885(2) 0.3436(2) 0.4374(2) 0.0450(8) Uani 1 1 d . . .
C62 C 1.0699(3) 0.1064(3) 0.4518(3) 0.0452(9) Uani 1 1 d . . .
C58 C 1.0236(3) 0.1132(3) 0.5178(3) 0.0481(10) Uani 1 1 d . . .
H58 H 0.9698 0.1261 0.5182 0.058 Uiso 1 1 calc R . .
C63 C 1.0319(3) 0.1139(3) 0.3784(3) 0.0448(9) Uani 1 1 d . . .
C32 C 0.4819(3) 0.2641(3) 0.1769(3) 0.0412(9) Uani 1 1 d . . .
C31 C 0.4498(3) 0.1657(3) 0.1447(3) 0.0415(9) Uani 1 1 d . . .
C61 C 1.1518(3) 0.0906(4) 0.4568(3) 0.0615(12) Uani 1 1 d . . .
H61 H 1.1875 0.0896 0.4160 0.074 Uiso 1 1 calc R . .
C27 C 0.4867(3) 0.0379(2) 0.1051(2) 0.0382(8) Uani 1 1 d . . .
C68 C 1.0676(3) 0.2636(3) 0.1201(3) 0.0542(11) Uani 1 1 d . . .
H68 H 1.0754 0.2869 0.0821 0.065 Uiso 1 1 calc R . .
C33 C 0.4866(3) 0.3980(3) 0.2280(3) 0.0468(10) Uani 1 1 d . . .
C30 C 0.3559(3) 0.1128(3) 0.1159(3) 0.0508(11) Uani 1 1 d . . .
H30 H 0.3120 0.1399 0.1216 0.061 Uiso 1 1 calc R . .
N12 N 0.6978(2) 0.0040(2) 0.13785(19) 0.0372(7) Uani 1 1 d . . .
N13 N 0.6475(2) 0.0589(2) 0.1486(2) 0.0367(7) Uani 1 1 d . . .
N11 N 0.5512(2) -0.0854(2) 0.0669(2) 0.0420(7) Uani 1 1 d . . .
C13 C 0.5963(3) 0.2660(2) 0.3801(2) 0.0388(8) Uani 1 1 d . . .
C14 C 0.6523(3) 0.4063(2) 0.4256(2) 0.0377(8) Uani 1 1 d . . .
C25 C 0.6370(3) -0.0819(2) 0.0882(2) 0.0376(8) Uani 1 1 d . . .
C60 C 1.1797(3) 0.0763(3) 0.5230(3) 0.0580(12) Uani 1 1 d . . .
H60 H 1.2336 0.0640 0.5248 0.070 Uiso 1 1 calc R . .
C59 C 1.0576(3) 0.1009(3) 0.5827(3) 0.0477(10) Uani 1 1 d . . .
H59 H 1.0267 0.1079 0.6276 0.057 Uiso 1 1 calc R . .
C26 C 0.5613(3) 0.0032(2) 0.1055(2) 0.0376(8) Uani 1 1 d . . .
C28 C 0.3956(3) -0.0182(3) 0.0722(3) 0.0518(11) Uani 1 1 d . . .
H28 H 0.3791 -0.0811 0.0458 0.062 Uiso 1 1 calc R . .
C29 C 0.3297(3) 0.0200(3) 0.0791(4) 0.0614(13) Uani 1 1 d . . .
H29 H 0.2675 -0.0167 0.0589 0.074 Uiso 1 1 calc R . .
N3 N 0.7124(2) -0.06346(19) 0.2968(2) 0.0379(7) Uani 1 1 d . . .
N4 N 0.6798(2) 0.0056(2) 0.3166(2) 0.0394(7) Uani 1 1 d . . .
N5 N 0.5832(2) 0.1139(2) 0.3415(2) 0.0401(7) Uani 1 1 d . . .
N28 N 1.1318(2) 0.0796(2) 0.5847(2) 0.0512(9) Uani 1 1 d . . .
C6 C 0.6378(3) -0.1390(2) 0.2665(2) 0.0378(8) Uani 1 1 d . . .
C12 C 0.5395(3) 0.1733(3) 0.3612(3) 0.0424(9) Uani 1 1 d . . .
C8 C 0.5336(3) 0.0262(3) 0.3158(3) 0.0422(9) Uani 1 1 d . . .
C7 C 0.5881(3) -0.0326(3) 0.2977(3) 0.0399(8) Uani 1 1 d . . .
C10 C 0.3952(3) 0.0569(3) 0.3305(4) 0.0709(15) Uani 1 1 d . . .
H10 H 0.3319 0.0378 0.3272 0.085 Uiso 1 1 calc R . .
C11 C 0.4460(3) 0.1484(3) 0.3589(4) 0.0598(12) Uani 1 1 d . . .
H11 H 0.4177 0.1913 0.3757 0.072 Uiso 1 1 calc R . .
N2 N 0.5582(2) -0.1229(2) 0.2663(2) 0.0425(7) Uani 1 1 d . . .
C5 C 0.6427(3) -0.2295(2) 0.2373(2) 0.0382(8) Uani 1 1 d . . .
C24 C 0.6565(3) -0.1658(3) 0.0592(3) 0.0480(10) Uani 1 1 d . . .
C1 C 0.5623(3) -0.3053(3) 0.2128(3) 0.0438(9) Uani 1 1 d . . .
H1 H 0.5046 -0.3001 0.2121 0.053 Uiso 1 1 calc R . .
C34 C 0.4606(3) 0.4789(3) 0.2693(3) 0.0470(10) Uani 1 1 d . . .
C4 C 0.7250(3) -0.2447(3) 0.2335(3) 0.0496(10) Uani 1 1 d . . .
H4 H 0.7797 -0.1973 0.2454 0.060 Uiso 1 1 calc R . .
C9 C 0.4393(3) -0.0050(3) 0.3075(4) 0.0609(13) Uani 1 1 d . . .
H9 H 0.4061 -0.0665 0.2869 0.073 Uiso 1 1 calc R . .
C38 C 0.5197(4) 0.5591(3) 0.3396(3) 0.0593(12) Uani 1 1 d . . .
H38 H 0.5775 0.5634 0.3615 0.071 Uiso 1 1 calc R . .
C20 C 0.5841(4) -0.2479(3) 0.0172(3) 0.0650(13) Uani 1 1 d . . .
H20 H 0.5243 -0.2492 0.0076 0.078 Uiso 1 1 calc R . .
C35 C 0.3759(3) 0.4775(3) 0.2376(4) 0.0620(12) Uani 1 1 d . . .
H35 H 0.3341 0.4250 0.1907 0.074 Uiso 1 1 calc R . .
C23 C 0.7429(4) -0.1698(4) 0.0707(3) 0.0659(13) Uani 1 1 d . . .
H23 H 0.7944 -0.1164 0.0995 0.079 Uiso 1 1 calc R . .
C36 C 0.3557(4) 0.5554(4) 0.2770(4) 0.0750(15) Uani 1 1 d . . .
H36 H 0.3000 0.5545 0.2544 0.090 Uiso 1 1 calc R . .
C15 C 0.6694(3) 0.5042(3) 0.4757(3) 0.0428(9) Uani 1 1 d . . .
C2 C 0.5714(3) -0.3880(3) 0.1897(3) 0.0472(10) Uani 1 1 d . . .
H2 H 0.5176 -0.4384 0.1714 0.057 Uiso 1 1 calc R . .
C19 C 0.7311(3) 0.5697(3) 0.4631(3) 0.0534(11) Uani 1 1 d . . .
H19 H 0.7671 0.5536 0.4225 0.064 Uiso 1 1 calc R . .
C3 C 0.7261(3) -0.3302(3) 0.2120(3) 0.0535(11) Uani 1 1 d . . .
H3 H 0.7827 -0.3379 0.2120 0.064 Uiso 1 1 calc R . .
N18 N 0.4116(4) 0.6320(3) 0.3459(3) 0.0795(14) Uani 1 1 d . . .
N10 N 0.6843(5) -0.3311(4) -0.0021(3) 0.0945(17) Uani 1 1 d . . .
C16 C 0.6201(4) 0.5349(3) 0.5379(3) 0.0697(14) Uani 1 1 d . . .
H16 H 0.5779 0.4940 0.5498 0.084 Uiso 1 1 calc R . .
C37 C 0.4913(5) 0.6328(4) 0.3767(4) 0.0765(16) Uani 1 1 d . . .
H37 H 0.5301 0.6854 0.4256 0.092 Uiso 1 1 calc R . .
C21 C 0.5996(5) -0.3282(4) -0.0109(4) 0.0858(19) Uani 1 1 d . . .
H21 H 0.5492 -0.3826 -0.0370 0.103 Uiso 1 1 calc R . .
C22 C 0.7529(5) -0.2531(4) 0.0395(4) 0.0840(18) Uani 1 1 d . . .
H22 H 0.8119 -0.2538 0.0486 0.101 Uiso 1 1 calc R . .
N1 N 0.6510(2) -0.4014(2) 0.1915(2) 0.0452(8) Uani 1 1 d . . .
N9 N 0.6902(3) 0.6891(3) 0.5700(3) 0.0744(13) Uani 1 1 d . . .
C18 C 0.7389(3) 0.6597(3) 0.5113(4) 0.0661(14) Uani 1 1 d . . .
H18 H 0.7813 0.7026 0.5018 0.079 Uiso 1 1 calc R . .
C17 C 0.6331(5) 0.6264(4) 0.5827(4) 0.0872(19) Uani 1 1 d . . .
H17 H 0.5990 0.6448 0.6247 0.105 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
Cu6 N16 1.868(3) . ?
Cu6 N35 1.878(3) . ?
Cu6 Cu5 2.9259(11) . ?
Cu6 Cu3 2.9261(9) . ?
Cu3 N7 1.886(3) . ?
Cu3 N13 1.888(3) . ?
Cu3 N14 2.455(3) . ?
Cu3 Cu4 2.5466(9) . ?
Cu3 Cu1 3.0240(10) . ?
Cu2 N31 1.880(3) . ?
Cu2 N12 1.888(3) . ?
Cu2 Cu1 2.9047(10) . ?
Cu2 Cu4 3.0386(9) . ?
Cu4 N34 1.887(3) . ?
Cu4 N22 1.890(3) . ?
Cu4 Cu5 2.9932(9) . ?
Cu7 N17 1.966(3) . ?
Cu7 N26 2.007(3) . ?
Cu7 N1 2.051(3) 1_565 ?
Cu5 N8 1.880(3) . ?
Cu5 N25 1.890(3) . ?
Cu8 N30 1.941(3) . ?
Cu8 N3 1.959(3) . ?
Cu8 N28 2.036(3) 2_756 ?
Cu1 N21 1.881(3) . ?
Cu1 N4 1.905(3) . ?
Cu1 N5 2.374(3) . ?
N22 C45 1.335(5) . ?
N22 N21 1.366(4) . ?
N25 C51 1.339(5) . ?
N25 N26 1.365(4) . ?
N21 C44 1.339(5) . ?
N24 C51 1.330(5) . ?
N24 C52 1.351(5) . ?
N16 C32 1.335(5) . ?
N16 N17 1.385(4) . ?
N17 C33 1.343(5) . ?
N26 C52 1.344(5) . ?
N23 C46 1.338(5) . ?
N23 C50 1.343(5) . ?
C51 C50 1.471(6) . ?
N20 C45 1.341(5) . ?
N20 C44 1.347(5) . ?
C50 C49 1.387(6) . ?
C52 C53 1.463(6) . ?
N15 C32 1.343(5) . ?
N15 C33 1.348(5) . ?
C45 C46 1.468(5) . ?
C46 C47 1.393(6) . ?
C44 C43 1.465(5) . ?
C43 C39 1.379(7) . ?
C43 C42 1.397(6) . ?
C57 C56 1.383(6) . ?
C57 C53 1.391(6) . ?
C57 H57 0.9300 . ?
C47 C48 1.368(7) . ?
C47 H47 0.9300 . ?
C53 C54 1.376(6) . ?
C49 C48 1.392(7) . ?
C49 H49 0.9300 . ?
C42 C41 1.378(7) . ?
C42 H42 0.9300 . ?
N27 C56 1.319(7) . ?
N27 C55 1.322(8) . ?
C48 H48 0.9300 . ?
C54 C55 1.396(7) . ?
C54 H54 0.9300 . ?
C39 C40 1.378(7) . ?
C39 H39 0.9300 . ?
C56 H56 0.9300 . ?
C55 H55 0.9300 . ?
C41 N19 1.319(8) . ?
C41 H41 0.9300 . ?
N32 C69 1.338(5) . ?
N32 C65 1.341(5) . ?
N31 C64 1.328(5) . ?
N31 N30 1.383(4) . ?
N34 C70 1.332(5) . ?
N34 N35 1.367(4) . ?
C65 C66 1.392(6) . ?
C65 C64 1.464(5) . ?
N35 C71 1.347(5) . ?
N33 C71 1.345(5) . ?
N33 C70 1.348(5) . ?
N30 C63 1.332(5) . ?
N29 C63 1.332(5) . ?
N29 C64 1.348(5) . ?
C69 C68 1.389(5) . ?
C69 C70 1.475(5) . ?
C71 C72 1.464(5) . ?
C66 C67 1.373(6) . ?
C66 H66 0.9300 . ?
C72 C73 1.373(6) . ?
C72 C76 1.376(6) . ?
N19 C40 1.330(8) . ?
C76 C75 1.371(6) . ?
C76 H76 0.9300 . ?
C73 C74 1.393(7) . ?
C73 H73 0.9300 . ?
N36 C75 1.322(7) . ?
N36 C74 1.325(8) . ?
C67 C68 1.376(6) . ?
C67 H67 0.9300 . ?
C75 H75 0.9300 . ?
C74 H74 0.9300 . ?
C40 H40 0.9300 . ?
N7 C13 1.325(5) . ?
N7 N8 1.363(4) . ?
N8 C14 1.341(5) . ?
N14 C31 1.343(5) . ?
N14 C27 1.344(5) . ?
N6 C13 1.334(5) . ?
N6 C14 1.350(5) . ?
C62 C58 1.383(6) . ?
C62 C61 1.391(6) . ?
C62 C63 1.478(5) . ?
C58 C59 1.374(6) . ?
C58 H58 0.9300 . ?
C32 C31 1.465(5) . ?
C31 C30 1.395(5) . ?
C61 C60 1.383(6) . ?
C61 H61 0.9300 . ?
C27 C28 1.374(5) . ?
C27 C26 1.467(5) . ?
C68 H68 0.9300 . ?
C33 C34 1.473(5) . ?
C30 C29 1.372(6) . ?
C30 H30 0.9300 . ?
N12 C25 1.351(5) . ?
N12 N13 1.374(4) . ?
N13 C26 1.335(5) . ?
N11 C25 1.344(5) . ?
N11 C26 1.346(5) . ?
C13 C12 1.477(5) . ?
C14 C15 1.471(5) . ?
C25 C24 1.465(5) . ?
C60 N28 1.345(6) . ?
C60 H60 0.9300 . ?
C59 N28 1.321(5) . ?
C59 H59 0.9300 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
N3 C6 1.335(4) . ?
N3 N4 1.367(4) . ?
N4 C7 1.333(5) . ?
N5 C12 1.342(5) . ?
N5 C8 1.347(5) . ?
N28 Cu8 2.036(3) 2_756 ?
C6 N2 1.351(5) . ?
C6 C5 1.468(5) . ?
C12 C11 1.380(6) . ?
C8 C9 1.379(6) . ?
C8 C7 1.467(5) . ?
C7 N2 1.341(5) . ?
C10 C9 1.379(6) . ?
C10 C11 1.397(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C5 C4 1.384(5) . ?
C5 C1 1.402(5) . ?
C24 C20 1.375(6) . ?
C24 C23 1.378(6) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C34 C38 1.385(6) . ?
C34 C35 1.396(6) . ?
C4 C3 1.386(5) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C38 C37 1.386(6) . ?
C38 H38 0.9300 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9300 . ?
C35 C36 1.374(7) . ?
C35 H35 0.9300 . ?
C23 C22 1.379(7) . ?
C23 H23 0.9300 . ?
C36 N18 1.334(7) . ?
C36 H36 0.9300 . ?
C15 C16 1.376(6) . ?
C15 C19 1.378(6) . ?
C2 N1 1.330(5) . ?
C2 H2 0.9300 . ?
C19 C18 1.384(6) . ?
C19 H19 0.9300 . ?
C3 N1 1.320(5) . ?
C3 H3 0.9300 . ?
N18 C37 1.324(7) . ?
N10 C22 1.306(8) . ?
N10 C21 1.338(8) . ?
C16 C17 1.382(7) . ?
C16 H16 0.9300 . ?
C37 H37 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N1 Cu7 2.051(3) 1_545 ?
N9 C17 1.311(7) . ?
N9 C18 1.324(7) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Cu6 N35 172.95(13) . . ?
N16 Cu6 Cu5 87.86(11) . . ?
N35 Cu6 Cu5 92.71(10) . . ?
N16 Cu6 Cu3 95.32(10) . . ?
N35 Cu6 Cu3 91.57(9) . . ?
Cu5 Cu6 Cu3 73.58(3) . . ?
N7 Cu3 N13 160.21(13) . . ?
N7 Cu3 N14 100.84(13) . . ?
N13 Cu3 N14 76.81(12) . . ?
N7 Cu3 Cu4 94.86(10) . . ?
N13 Cu3 Cu4 98.54(10) . . ?
N14 Cu3 Cu4 142.96(8) . . ?
N7 Cu3 Cu6 91.56(10) . . ?
N13 Cu3 Cu6 104.94(10) . . ?
N14 Cu3 Cu6 65.88(7) . . ?
Cu4 Cu3 Cu6 80.47(2) . . ?
N7 Cu3 Cu1 83.07(10) . . ?
N13 Cu3 Cu1 85.35(9) . . ?
N14 Cu3 Cu1 136.13(7) . . ?
Cu4 Cu3 Cu1 78.70(3) . . ?
Cu6 Cu3 Cu1 157.94(2) . . ?
N31 Cu2 N12 172.64(13) . . ?
N31 Cu2 Cu1 89.82(11) . . ?
N12 Cu2 Cu1 89.24(10) . . ?
N31 Cu2 Cu4 91.82(10) . . ?
N12 Cu2 Cu4 94.91(9) . . ?
Cu1 Cu2 Cu4 73.34(2) . . ?
N34 Cu4 N22 167.05(13) . . ?
N34 Cu4 Cu3 94.37(10) . . ?
N22 Cu4 Cu3 96.87(10) . . ?
N34 Cu4 Cu5 88.59(9) . . ?
N22 Cu4 Cu5 87.48(9) . . ?
Cu3 Cu4 Cu5 78.03(3) . . ?
N34 Cu4 Cu2 100.90(9) . . ?
N22 Cu4 Cu2 87.67(9) . . ?
Cu3 Cu4 Cu2 78.41(2) . . ?
Cu5 Cu4 Cu2 155.18(2) . . ?
N17 Cu7 N26 122.91(12) . . ?
N17 Cu7 N1 121.23(13) . 1_565 ?
N26 Cu7 N1 115.67(12) . 1_565 ?
N8 Cu5 N25 163.63(14) . . ?
N8 Cu5 Cu6 93.30(10) . . ?
N25 Cu5 Cu6 80.35(10) . . ?
N8 Cu5 Cu4 91.12(9) . . ?
N25 Cu5 Cu4 101.39(9) . . ?
Cu6 Cu5 Cu4 73.62(2) . . ?
N30 Cu8 N3 126.65(13) . . ?
N30 Cu8 N28 120.89(14) . 2_756 ?
N3 Cu8 N28 110.80(14) . 2_756 ?
N21 Cu1 N4 155.98(14) . . ?
N21 Cu1 N5 126.58(12) . . ?
N4 Cu1 N5 76.34(12) . . ?
N21 Cu1 Cu2 92.50(10) . . ?
N4 Cu1 Cu2 79.58(10) . . ?
N5 Cu1 Cu2 119.18(8) . . ?
N21 Cu1 Cu3 92.16(9) . . ?
N4 Cu1 Cu3 106.97(10) . . ?
N5 Cu1 Cu3 62.02(8) . . ?
Cu2 Cu1 Cu3 73.55(3) . . ?
C45 N22 N21 106.3(3) . . ?
C45 N22 Cu4 120.7(3) . . ?
N21 N22 Cu4 131.4(2) . . ?
C51 N25 N26 106.9(3) . . ?
C51 N25 Cu5 123.9(3) . . ?
N26 N25 Cu5 128.3(2) . . ?
C44 N21 N22 105.1(3) . . ?
C44 N21 Cu1 134.6(3) . . ?
N22 N21 Cu1 119.4(2) . . ?
C51 N24 C52 102.8(3) . . ?
C32 N16 N17 105.6(3) . . ?
C32 N16 Cu6 131.4(3) . . ?
N17 N16 Cu6 123.0(2) . . ?
C33 N17 N16 104.9(3) . . ?
C33 N17 Cu7 133.8(3) . . ?
N16 N17 Cu7 119.3(2) . . ?
C52 N26 N25 104.7(3) . . ?
C52 N26 Cu7 136.6(3) . . ?
N25 N26 Cu7 117.8(2) . . ?
C46 N23 C50 118.8(3) . . ?
N24 C51 N25 112.6(3) . . ?
N24 C51 C50 126.7(3) . . ?
N25 C51 C50 120.6(3) . . ?
C45 N20 C44 102.1(3) . . ?
N23 C50 C49 122.6(4) . . ?
N23 C50 C51 114.7(3) . . ?
C49 C50 C51 122.6(4) . . ?
N26 C52 N24 113.0(3) . . ?
N26 C52 C53 125.0(4) . . ?
N24 C52 C53 121.9(4) . . ?
C32 N15 C33 101.9(3) . . ?
N22 C45 N20 113.0(3) . . ?
N22 C45 C46 119.0(3) . . ?
N20 C45 C46 128.0(3) . . ?
N23 C46 C47 122.5(4) . . ?
N23 C46 C45 114.7(3) . . ?
C47 C46 C45 122.7(4) . . ?
N21 C44 N20 113.4(3) . . ?
N21 C44 C43 123.4(4) . . ?
N20 C44 C43 123.2(4) . . ?
C39 C43 C42 116.5(4) . . ?
C39 C43 C44 123.6(4) . . ?
C42 C43 C44 119.9(4) . . ?
C56 C57 C53 119.2(4) . . ?
C56 C57 H57 120.4 . . ?
C53 C57 H57 120.4 . . ?
C48 C47 C46 117.6(4) . . ?
C48 C47 H47 121.2 . . ?
C46 C47 H47 121.2 . . ?
C54 C53 C57 116.6(4) . . ?
C54 C53 C52 120.0(4) . . ?
C57 C53 C52 123.3(4) . . ?
C50 C49 C48 117.2(4) . . ?
C50 C49 H49 121.4 . . ?
C48 C49 H49 121.4 . . ?
C41 C42 C43 119.2(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C56 N27 C55 115.6(4) . . ?
C47 C48 C49 121.2(4) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C53 C54 C55 119.1(5) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C40 C39 C43 119.8(6) . . ?
C40 C39 H39 120.1 . . ?
C43 C39 H39 120.1 . . ?
N27 C56 C57 124.8(5) . . ?
N27 C56 H56 117.6 . . ?
C57 C56 H56 117.6 . . ?
N27 C55 C54 124.5(5) . . ?
N27 C55 H55 117.7 . . ?
C54 C55 H55 117.7 . . ?
N19 C41 C42 124.2(6) . . ?
N19 C41 H41 117.9 . . ?
C42 C41 H41 117.9 . . ?
C69 N32 C65 117.4(3) . . ?
C64 N31 N30 105.6(3) . . ?
C64 N31 Cu2 133.6(3) . . ?
N30 N31 Cu2 120.7(2) . . ?
C70 N34 N35 106.3(3) . . ?
C70 N34 Cu4 120.5(2) . . ?
N35 N34 Cu4 131.5(2) . . ?
N32 C65 C66 122.5(4) . . ?
N32 C65 C64 115.9(3) . . ?
C66 C65 C64 121.6(4) . . ?
C71 N35 N34 105.6(3) . . ?
C71 N35 Cu6 133.7(2) . . ?
N34 N35 Cu6 119.4(2) . . ?
C71 N33 C70 102.7(3) . . ?
C63 N30 N31 104.8(3) . . ?
C63 N30 Cu8 131.4(3) . . ?
N31 N30 Cu8 120.7(2) . . ?
C63 N29 C64 101.9(3) . . ?
N32 C69 C68 123.3(4) . . ?
N32 C69 C70 113.7(3) . . ?
C68 C69 C70 122.9(3) . . ?
N33 C71 N35 112.5(3) . . ?
N33 C71 C72 122.8(3) . . ?
N35 C71 C72 124.6(3) . . ?
C67 C66 C65 119.2(4) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C73 C72 C76 117.1(4) . . ?
C73 C72 C71 120.2(4) . . ?
C76 C72 C71 122.6(4) . . ?
N34 C70 N33 112.8(3) . . ?
N34 C70 C69 120.2(3) . . ?
N33 C70 C69 126.9(3) . . ?
C41 N19 C40 116.5(5) . . ?
C75 C76 C72 120.2(5) . . ?
C75 C76 H76 119.9 . . ?
C72 C76 H76 119.9 . . ?
C72 C73 C74 118.8(5) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 H73 120.6 . . ?
C75 N36 C74 116.6(5) . . ?
C66 C67 C68 119.0(4) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
N36 C75 C76 123.5(5) . . ?
N36 C75 H75 118.3 . . ?
C76 C75 H75 118.3 . . ?
N36 C74 C73 123.8(5) . . ?
N36 C74 H74 118.1 . . ?
C73 C74 H74 118.1 . . ?
N19 C40 C39 123.8(7) . . ?
N19 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
C13 N7 N8 106.1(3) . . ?
C13 N7 Cu3 122.1(2) . . ?
N8 N7 Cu3 130.1(2) . . ?
C14 N8 N7 105.6(3) . . ?
C14 N8 Cu5 134.8(2) . . ?
N7 N8 Cu5 119.1(2) . . ?
C31 N14 C27 117.8(3) . . ?
C31 N14 Cu3 133.9(3) . . ?
C27 N14 Cu3 102.0(2) . . ?
N31 C64 N29 113.4(3) . . ?
N31 C64 C65 122.8(3) . . ?
N29 C64 C65 123.8(4) . . ?
C13 N6 C14 102.3(3) . . ?
C58 C62 C61 117.3(4) . . ?
C58 C62 C63 120.7(4) . . ?
C61 C62 C63 122.0(4) . . ?
C59 C58 C62 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C62 C58 H58 120.2 . . ?
N30 C63 N29 114.3(3) . . ?
N30 C63 C62 121.8(4) . . ?
N29 C63 C62 123.9(4) . . ?
N16 C32 N15 113.9(3) . . ?
N16 C32 C31 122.7(3) . . ?
N15 C32 C31 123.3(3) . . ?
N14 C31 C30 122.0(3) . . ?
N14 C31 C32 116.9(3) . . ?
C30 C31 C32 121.0(3) . . ?
C60 C61 C62 119.3(4) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
N14 C27 C28 122.9(3) . . ?
N14 C27 C26 114.5(3) . . ?
C28 C27 C26 122.5(3) . . ?
C67 C68 C69 118.5(4) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
N17 C33 N15 113.7(3) . . ?
N17 C33 C34 124.0(4) . . ?
N15 C33 C34 122.3(4) . . ?
C29 C30 C31 118.8(4) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C25 N12 N13 105.2(3) . . ?
C25 N12 Cu2 136.0(2) . . ?
N13 N12 Cu2 117.4(2) . . ?
C26 N13 N12 106.2(3) . . ?
C26 N13 Cu3 117.5(2) . . ?
N12 N13 Cu3 132.8(2) . . ?
C25 N11 C26 102.6(3) . . ?
N7 C13 N6 113.5(3) . . ?
N7 C13 C12 120.0(3) . . ?
N6 C13 C12 126.4(3) . . ?
N8 C14 N6 112.5(3) . . ?
N8 C14 C15 125.0(3) . . ?
N6 C14 C15 122.5(3) . . ?
N11 C25 N12 113.0(3) . . ?
N11 C25 C24 120.5(3) . . ?
N12 C25 C24 126.5(3) . . ?
N28 C60 C61 122.5(4) . . ?
N28 C60 H60 118.8 . . ?
C61 C60 H60 118.8 . . ?
N28 C59 C58 123.4(4) . . ?
N28 C59 H59 118.3 . . ?
C58 C59 H59 118.3 . . ?
N13 C26 N11 113.1(3) . . ?
N13 C26 C27 121.7(3) . . ?
N11 C26 C27 125.2(3) . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C6 N3 N4 105.5(3) . . ?
C6 N3 Cu8 137.9(2) . . ?
N4 N3 Cu8 114.8(2) . . ?
C7 N4 N3 106.3(3) . . ?
C7 N4 Cu1 122.1(2) . . ?
N3 N4 Cu1 131.6(2) . . ?
C12 N5 C8 118.8(3) . . ?
C12 N5 Cu1 132.7(3) . . ?
C8 N5 Cu1 107.9(2) . . ?
C59 N28 C60 117.7(4) . . ?
C59 N28 Cu8 120.8(3) . 2_756 ?
C60 N28 Cu8 119.9(3) . 2_756 ?
N3 C6 N2 112.9(3) . . ?
N3 C6 C5 123.0(3) . . ?
N2 C6 C5 124.1(3) . . ?
N5 C12 C11 122.4(4) . . ?
N5 C12 C13 115.8(3) . . ?
C11 C12 C13 121.7(4) . . ?
N5 C8 C9 122.2(4) . . ?
N5 C8 C7 114.5(3) . . ?
C9 C8 C7 123.2(3) . . ?
N4 C7 N2 112.9(3) . . ?
N4 C7 C8 118.7(3) . . ?
N2 C7 C8 128.4(3) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C7 N2 C6 102.4(3) . . ?
C4 C5 C1 116.8(3) . . ?
C4 C5 C6 122.8(3) . . ?
C1 C5 C6 120.4(3) . . ?
C20 C24 C23 116.2(4) . . ?
C20 C24 C25 118.7(4) . . ?
C23 C24 C25 125.1(4) . . ?
C2 C1 C5 117.9(4) . . ?
C2 C1 H1 121.0 . . ?
C5 C1 H1 121.0 . . ?
C38 C34 C35 117.9(4) . . ?
C38 C34 C33 121.4(4) . . ?
C35 C34 C33 120.7(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C37 C38 C34 119.0(5) . . ?
C37 C38 H38 120.5 . . ?
C34 C38 H38 120.5 . . ?
C21 C20 C24 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C24 C20 H20 119.8 . . ?
C36 C35 C34 118.6(5) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N18 C36 C35 123.6(5) . . ?
N18 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C16 C15 C19 115.9(4) . . ?
C16 C15 C14 119.9(4) . . ?
C19 C15 C14 124.2(4) . . ?
N1 C2 C1 125.2(4) . . ?
N1 C2 H2 117.4 . . ?
C1 C2 H2 117.4 . . ?
C15 C19 C18 119.4(4) . . ?
C15 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N1 C3 C4 123.4(4) . . ?
N1 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C37 N18 C36 117.7(4) . . ?
C22 N10 C21 116.8(5) . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N18 C37 C38 123.2(5) . . ?
N18 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
N10 C21 C20 122.7(6) . . ?
N10 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N10 C22 C23 123.9(6) . . ?
N10 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C3 N1 C2 116.3(3) . . ?
C3 N1 Cu7 117.5(3) . 1_545 ?
C2 N1 Cu7 124.8(3) . 1_545 ?
C17 N9 C18 115.3(4) . . ?
N9 C18 C19 124.7(5) . . ?
N9 C18 H18 117.7 . . ?
C19 C18 H18 117.7 . . ?
N9 C17 C16 124.5(5) . . ?
N9 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1034649'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H22 Cu5 N19 O2'
_chemical_formula_weight         1106.46

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

_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                   11.446(10)
_cell_length_b                   13.434(14)
_cell_length_c                   15.352(15)
_cell_angle_alpha                79.59(3)
_cell_angle_beta                 76.45(3)
_cell_angle_gamma                79.82(4)
_cell_volume                     2235(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6756
_cell_measurement_theta_min      2.0624
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5331
_exptl_absorpt_correction_T_max  0.6455
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_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  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23199
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10079
_reflns_number_gt                6147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10079
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.3222
_refine_ls_wR_factor_gt          0.2362
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.008

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
Cu3 Cu 0.20021(9) 0.63781(7) 0.47923(7) 0.0367(3) Uani 1 1 d . . .
Cu4 Cu -0.57254(9) 0.33448(8) 0.89380(6) 0.0368(3) Uani 1 1 d . . .
Cu2 Cu 0.32764(10) 0.62898(8) 0.26946(7) 0.0409(3) Uani 1 1 d . . .
Cu1 Cu 0.19201(10) 0.51428(9) 0.21743(7) 0.0492(3) Uani 1 1 d . . .
Cu5 Cu -0.30141(14) 1.02949(9) 0.68497(10) 0.0707(5) Uani 1 1 d . . .
N15 N -0.0690(6) 0.5034(5) 0.6730(4) 0.0329(14) Uani 1 1 d . . .
N12 N -0.4261(6) 0.2326(5) 0.8927(4) 0.0353(14) Uani 1 1 d . . .
N14 N -0.1031(6) 0.2997(5) 0.7377(4) 0.0338(14) Uani 1 1 d . . .
N13 N -0.3283(6) 0.2585(5) 0.8257(5) 0.0366(15) Uani 1 1 d . . .
N11 N -0.2583(6) 0.1231(5) 0.9172(5) 0.0393(15) Uani 1 1 d . . .
C25 C -0.3797(7) 0.1512(6) 0.9465(5) 0.0311(15) Uani 1 1 d . . .
C33 C -0.0220(7) 0.5878(6) 0.6205(5) 0.0337(16) Uani 1 1 d . . .
C31 C 0.0006(7) 0.3170(6) 0.6791(6) 0.0358(17) Uani 1 1 d . . .
C24 C -0.4532(7) 0.1049(6) 1.0288(5) 0.0361(17) Uani 1 1 d . . .
C26 C -0.2339(7) 0.1943(6) 0.8410(6) 0.0389(18) Uani 1 1 d . . .
C27 C -0.1141(7) 0.2032(6) 0.7817(6) 0.0428(19) Uani 1 1 d . . .
C32 C 0.0116(7) 0.4250(6) 0.6388(6) 0.0364(17) Uani 1 1 d . . .
N7 N 0.3414(5) 0.5201(5) 0.4466(4) 0.0288(13) Uani 1 1 d . . .
N17 N 0.0797(6) 0.5580(5) 0.5627(5) 0.0354(14) Uani 1 1 d . . .
N16 N 0.1008(6) 0.4557(5) 0.5731(4) 0.0379(15) Uani 1 1 d . . .
N6 N 0.3645(6) 0.5154(5) 0.3562(4) 0.0365(15) Uani 1 1 d . . .
N8 N 0.4511(6) 0.3666(5) 0.4208(4) 0.0343(14) Uani 1 1 d . . .
N5 N 0.3898(6) 0.4316(5) 0.1961(4) 0.0336(14) Uani 1 1 d . . .
C14 C 0.3942(6) 0.4298(5) 0.4832(4) 0.0272(14) Uani 1 1 d . . .
C8 C 0.4204(7) 0.4099(6) 0.1100(5) 0.0308(15) Uani 1 1 d . . .
C11 C 0.5753(8) 0.3328(7) 0.2257(5) 0.044(2) Uani 1 1 d . . .
H11 H 0.6273 0.3084 0.2656 0.052 Uiso 1 1 calc R . .
C13 C 0.4282(6) 0.4255(5) 0.3434(4) 0.0251(14) Uani 1 1 d . . .
C12 C 0.4655(6) 0.3930(6) 0.2530(4) 0.0291(15) Uani 1 1 d . . .
N9 N 0.3871(6) 0.3483(6) 0.7693(4) 0.0396(16) Uani 1 1 d . . .
N3 N 0.2373(6) 0.4936(6) -0.0577(4) 0.0399(16) Uani 1 1 d . . .
N4 N 0.3376(6) 0.4361(6) -0.0308(4) 0.0400(16) Uani 1 1 d . . .
N2 N 0.2324(5) 0.5159(5) 0.0866(4) 0.0332(14) Uani 1 1 d . . .
C15 C 0.3902(7) 0.3999(6) 0.5824(5) 0.0304(15) Uani 1 1 d . . .
C18 C 0.3294(7) 0.4387(7) 0.7349(5) 0.042(2) Uani 1 1 d . . .
H18 H 0.2854 0.4828 0.7750 0.050 Uiso 1 1 calc R . .
C19 C 0.3322(7) 0.4693(6) 0.6431(5) 0.0373(18) Uani 1 1 d . . .
H19 H 0.2966 0.5343 0.6221 0.045 Uiso 1 1 calc R . .
C16 C 0.4455(7) 0.3083(6) 0.6156(5) 0.0350(17) Uani 1 1 d . . .
H16 H 0.4840 0.2606 0.5773 0.042 Uiso 1 1 calc R . .
C17 C 0.4442(8) 0.2865(6) 0.7077(5) 0.0352(17) Uani 1 1 d . . .
H17 H 0.4861 0.2242 0.7285 0.042 Uiso 1 1 calc R . .
C7 C 0.3330(7) 0.4525(7) 0.0544(5) 0.0360(17) Uani 1 1 d . . .
C9 C 0.5312(7) 0.3482(6) 0.0808(5) 0.0372(18) Uani 1 1 d . . .
H9 H 0.5524 0.3340 0.0216 0.045 Uiso 1 1 calc R . .
C10 C 0.6065(8) 0.3098(7) 0.1378(6) 0.044(2) Uani 1 1 d . . .
H10 H 0.6787 0.2682 0.1186 0.053 Uiso 1 1 calc R . .
C34 C -0.0794(8) 0.6918(7) 0.6297(6) 0.0406(18) Uani 1 1 d . . .
C6 C 0.1770(7) 0.5417(7) 0.0118(6) 0.044(2) Uani 1 1 d . . .
C21 C -0.6428(9) 0.0824(7) 1.1301(7) 0.052(2) Uani 1 1 d . . .
H21 H -0.7270 0.0969 1.1410 0.063 Uiso 1 1 calc R . .
C23 C -0.3996(9) 0.0367(7) 1.0949(6) 0.048(2) Uani 1 1 d . . .
H23 H -0.3158 0.0183 1.0840 0.058 Uiso 1 1 calc R . .
C22 C -0.4699(9) -0.0028(7) 1.1750(7) 0.053(2) Uani 1 1 d . . .
H22 H -0.4312 -0.0465 1.2171 0.064 Uiso 1 1 calc R . .
C1 C -0.0059(9) 0.6537(10) 0.0835(8) 0.069(3) Uani 1 1 d . . .
H1 H 0.0170 0.6379 0.1392 0.083 Uiso 1 1 calc R . .
C5 C 0.0655(8) 0.6112(8) 0.0090(7) 0.049(2) Uani 1 1 d . . .
C20 C -0.5786(8) 0.1273(8) 1.0488(6) 0.048(2) Uani 1 1 d . . .
H20 H -0.6191 0.1719 1.0082 0.058 Uiso 1 1 calc R . .
C29 C 0.0859(10) 0.1428(9) 0.7028(12) 0.108(6) Uani 1 1 d . . .
H29 H 0.1487 0.0896 0.6908 0.130 Uiso 1 1 calc R . .
C35 C -0.2028(10) 0.7146(8) 0.6422(10) 0.081(4) Uani 1 1 d . . .
H35 H -0.2490 0.6632 0.6454 0.097 Uiso 1 1 calc R . .
C30 C 0.0991(9) 0.2400(7) 0.6587(8) 0.066(3) Uani 1 1 d . . .
H30 H 0.1699 0.2543 0.6174 0.080 Uiso 1 1 calc R . .
C28 C -0.0230(10) 0.1221(8) 0.7666(10) 0.078(4) Uani 1 1 d . . .
C38 C -0.0210(11) 0.7706(9) 0.6305(10) 0.082(4) Uani 1 1 d . . .
H38 H 0.0627 0.7595 0.6256 0.098 Uiso 1 1 calc R . .
N10 N -0.5921(7) 0.0184(6) 1.1957(5) 0.0501(19) Uani 1 1 d . . .
C4 C 0.0216(11) 0.6391(10) -0.0726(8) 0.075(4) Uani 1 1 d . . .
H4 H 0.0656 0.6136 -0.1249 0.090 Uiso 1 1 calc R . .
N1 N -0.1531(9) 0.7447(9) -0.0011(9) 0.093(4) Uani 1 1 d . . .
C2 C -0.1100(11) 0.7190(11) 0.0743(10) 0.086(4) Uani 1 1 d . . .
H2 H -0.1541 0.7478 0.1249 0.103 Uiso 1 1 calc R . .
C3 C -0.0853(13) 0.7035(11) -0.0746(10) 0.090(5) Uani 1 1 d . . .
H3 H -0.1126 0.7196 -0.1287 0.108 Uiso 1 1 calc R . .
C37 C -0.0841(12) 0.8683(8) 0.6388(10) 0.083(4) Uani 1 1 d . . .
H37 H -0.0395 0.9210 0.6349 0.099 Uiso 1 1 calc R . .
C36 C -0.2594(11) 0.8123(9) 0.6503(12) 0.108(6) Uani 1 1 d . . .
H36 H -0.3431 0.8248 0.6551 0.130 Uiso 1 1 calc R . .
N18 N -0.2032(8) 0.8906(6) 0.6516(7) 0.068(3) Uani 1 1 d . . .
N19 N 0.2314(7) 0.7684(6) 0.4218(6) 0.053(2) Uani 1 1 d . . .
C39 C 0.2567(8) 0.8474(6) 0.3819(6) 0.042(2) Uani 1 1 d . . .
O1 O -0.468(3) -0.003(2) 1.395(2) 0.185(14) Uiso 0.55(2) 1 d P . .
O2 O -0.371(4) 0.123(3) 1.420(3) 0.192(18) Uiso 0.45(2) 1 d P . .
O3 O 0.062(4) -0.071(3) 0.939(3) 0.26(2) Uiso 0.55(2) 1 d P . .
O4 O 0.150(3) -0.123(3) 0.810(2) 0.156(14) Uiso 0.45(2) 1 d P . .


_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
Cu3 N19 1.870(8) . ?
Cu3 N17 1.973(7) . ?
Cu3 N7 2.089(6) . ?
Cu4 N4 1.944(6) 1_456 ?
Cu4 N12 1.967(7) . ?
Cu4 N9 2.038(7) 1_455 ?
Cu2 N6 1.892(8) . ?
Cu2 N13 1.903(7) 2_566 ?
Cu2 Cu1 2.701(2) . ?
Cu1 N15 1.932(6) 2_566 ?
Cu1 N2 1.950(6) . ?
Cu1 N5 2.315(7) . ?
Cu5 C39 1.868(8) 2_576 ?
Cu5 N10 2.015(8) 2_467 ?
Cu5 N18 2.084(8) . ?
N15 C32 1.365(9) . ?
N15 C33 1.381(10) . ?
N15 Cu1 1.932(6) 2_566 ?
N12 C25 1.353(10) . ?
N12 N13 1.378(9) . ?
N14 C31 1.340(10) . ?
N14 C27 1.362(10) . ?
N13 C26 1.298(10) . ?
N13 Cu2 1.903(7) 2_566 ?
N11 C25 1.364(10) . ?
N11 C26 1.377(10) . ?
C25 C24 1.447(11) . ?
C33 N17 1.335(9) . ?
C33 C34 1.452(11) . ?
C31 C30 1.406(11) . ?
C31 C32 1.486(11) . ?
C24 C20 1.385(12) . ?
C24 C23 1.415(11) . ?
C26 C27 1.469(11) . ?
C27 C28 1.380(12) . ?
C32 N16 1.321(10) . ?
N7 C14 1.344(9) . ?
N7 N6 1.361(8) . ?
N17 N16 1.339(9) . ?
N6 C13 1.318(9) . ?
N8 C13 1.356(9) . ?
N8 C14 1.367(8) . ?
N5 C12 1.347(9) . ?
N5 C8 1.357(9) . ?
C14 C15 1.496(9) . ?
C8 C9 1.412(10) . ?
C8 C7 1.442(10) . ?
C11 C12 1.388(10) . ?
C11 C10 1.390(10) . ?
C11 H11 0.9300 . ?
C13 C12 1.474(9) . ?
N9 C17 1.347(9) . ?
N9 C18 1.356(11) . ?
N9 Cu4 2.038(7) 1_655 ?
N3 C6 1.334(10) . ?
N3 N4 1.371(9) . ?
N4 C7 1.352(9) . ?
N4 Cu4 1.944(6) 1_654 ?
N2 C7 1.355(9) . ?
N2 C6 1.401(10) . ?
C15 C16 1.350(11) . ?
C15 C19 1.409(9) . ?
C18 C19 1.389(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C16 C17 1.388(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C9 C10 1.344(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C34 C38 1.352(14) . ?
C34 C35 1.366(13) . ?
C6 C5 1.447(12) . ?
C21 N10 1.369(13) . ?
C21 C20 1.384(13) . ?
C21 H21 0.9300 . ?
C23 C22 1.376(13) . ?
C23 H23 0.9300 . ?
C22 N10 1.350(12) . ?
C22 H22 0.9300 . ?
C1 C2 1.369(15) . ?
C1 C5 1.391(13) . ?
C1 H1 0.9300 . ?
C5 C4 1.421(13) . ?
C20 H20 0.9300 . ?
C29 C30 1.375(15) . ?
C29 C28 1.429(16) . ?
C29 H29 0.9300 . ?
C35 C36 1.370(15) . ?
C35 H35 0.9300 . ?
C30 H30 0.9300 . ?
C38 C37 1.393(14) . ?
C38 H38 0.9300 . ?
N10 Cu5 2.015(8) 2_467 ?
C4 C3 1.371(15) . ?
C4 H4 0.9300 . ?
N1 C2 1.329(16) . ?
N1 C3 1.359(18) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C37 N18 1.318(15) . ?
C37 H37 0.9300 . ?
C36 N18 1.332(16) . ?
C36 H36 0.9300 . ?
N19 C39 1.173(11) . ?
C39 Cu5 1.868(8) 2_576 ?

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
N19 Cu3 N17 145.2(3) . . ?
N19 Cu3 N7 114.7(3) . . ?
N17 Cu3 N7 100.0(3) . . ?
N4 Cu4 N12 136.9(3) 1_456 . ?
N4 Cu4 N9 115.8(3) 1_456 1_455 ?
N12 Cu4 N9 106.0(3) . 1_455 ?
N6 Cu2 N13 167.4(3) . 2_566 ?
N6 Cu2 Cu1 87.5(2) . . ?
N13 Cu2 Cu1 99.8(2) 2_566 . ?
N15 Cu1 N2 146.0(3) 2_566 . ?
N15 Cu1 N5 125.8(3) 2_566 . ?
N2 Cu1 N5 78.5(2) . . ?
N15 Cu1 Cu2 99.6(2) 2_566 . ?
N2 Cu1 Cu2 111.4(2) . . ?
N5 Cu1 Cu2 72.24(17) . . ?
C39 Cu5 N10 138.1(3) 2_576 2_467 ?
C39 Cu5 N18 120.3(3) 2_576 . ?
N10 Cu5 N18 100.5(3) 2_467 . ?
C32 N15 C33 101.8(6) . . ?
C32 N15 Cu1 123.9(5) . 2_566 ?
C33 N15 Cu1 133.3(5) . 2_566 ?
C25 N12 N13 104.7(6) . . ?
C25 N12 Cu4 140.0(5) . . ?
N13 N12 Cu4 113.8(5) . . ?
C31 N14 C27 118.9(7) . . ?
C26 N13 N12 107.6(7) . . ?
C26 N13 Cu2 125.3(6) . 2_566 ?
N12 N13 Cu2 127.0(5) . 2_566 ?
C25 N11 C26 101.1(6) . . ?
N12 C25 N11 113.0(6) . . ?
N12 C25 C24 121.8(7) . . ?
N11 C25 C24 125.1(7) . . ?
N17 C33 N15 109.9(7) . . ?
N17 C33 C34 127.3(7) . . ?
N15 C33 C34 122.8(7) . . ?
N14 C31 C30 123.5(8) . . ?
N14 C31 C32 116.6(7) . . ?
C30 C31 C32 119.8(7) . . ?
C20 C24 C23 116.4(8) . . ?
C20 C24 C25 122.3(8) . . ?
C23 C24 C25 121.3(8) . . ?
N13 C26 N11 113.6(7) . . ?
N13 C26 C27 120.6(8) . . ?
N11 C26 C27 125.8(7) . . ?
N14 C27 C28 122.3(8) . . ?
N14 C27 C26 113.2(7) . . ?
C28 C27 C26 124.4(8) . . ?
N16 C32 N15 113.7(7) . . ?
N16 C32 C31 125.3(7) . . ?
N15 C32 C31 120.9(7) . . ?
C14 N7 N6 104.9(6) . . ?
C14 N7 Cu3 141.2(5) . . ?
N6 N7 Cu3 110.1(4) . . ?
C33 N17 N16 109.3(6) . . ?
C33 N17 Cu3 130.8(5) . . ?
N16 N17 Cu3 119.6(5) . . ?
C32 N16 N17 105.3(6) . . ?
C13 N6 N7 107.3(6) . . ?
C13 N6 Cu2 129.1(5) . . ?
N7 N6 Cu2 123.0(5) . . ?
C13 N8 C14 100.9(6) . . ?
C12 N5 C8 119.3(6) . . ?
C12 N5 Cu1 133.0(5) . . ?
C8 N5 Cu1 107.0(5) . . ?
N7 C14 N8 113.4(6) . . ?
N7 C14 C15 123.8(6) . . ?
N8 C14 C15 122.8(6) . . ?
N5 C8 C9 119.9(7) . . ?
N5 C8 C7 115.6(6) . . ?
C9 C8 C7 124.5(6) . . ?
C12 C11 C10 118.9(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N6 C13 N8 113.6(6) . . ?
N6 C13 C12 121.9(6) . . ?
N8 C13 C12 124.5(6) . . ?
N5 C12 C11 121.9(6) . . ?
N5 C12 C13 115.5(6) . . ?
C11 C12 C13 122.4(6) . . ?
C17 N9 C18 114.8(6) . . ?
C17 N9 Cu4 123.3(5) . 1_655 ?
C18 N9 Cu4 118.9(5) . 1_655 ?
C6 N3 N4 106.1(6) . . ?
C7 N4 N3 107.0(6) . . ?
C7 N4 Cu4 134.9(6) . 1_654 ?
N3 N4 Cu4 116.5(5) . 1_654 ?
C7 N2 C6 101.6(6) . . ?
C7 N2 Cu1 115.9(5) . . ?
C6 N2 Cu1 140.0(5) . . ?
C16 C15 C19 118.5(7) . . ?
C16 C15 C14 121.4(6) . . ?
C19 C15 C14 120.1(7) . . ?
N9 C18 C19 123.8(7) . . ?
N9 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C15 118.5(7) . . ?
C18 C19 H19 120.7 . . ?
C15 C19 H19 120.7 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N9 C17 C16 125.2(7) . . ?
N9 C17 H17 117.4 . . ?
C16 C17 H17 117.4 . . ?
N4 C7 N2 112.6(7) . . ?
N4 C7 C8 127.1(7) . . ?
N2 C7 C8 120.2(6) . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.4(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C38 C34 C35 115.0(9) . . ?
C38 C34 C33 125.3(9) . . ?
C35 C34 C33 119.6(8) . . ?
N3 C6 N2 112.6(7) . . ?
N3 C6 C5 122.7(8) . . ?
N2 C6 C5 124.7(7) . . ?
N10 C21 C20 125.2(9) . . ?
N10 C21 H21 117.4 . . ?
C20 C21 H21 117.4 . . ?
C22 C23 C24 120.8(9) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N10 C22 C23 123.5(10) . . ?
N10 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C2 C1 C5 119.6(11) . . ?
C2 C1 H1 120.2 . . ?
C5 C1 H1 120.2 . . ?
C1 C5 C4 115.8(9) . . ?
C1 C5 C6 123.8(9) . . ?
C4 C5 C6 120.5(8) . . ?
C24 C20 C21 119.1(9) . . ?
C24 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C30 C29 C28 121.0(9) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C34 C35 C36 120.9(10) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C29 C30 C31 116.8(9) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C27 C28 C29 117.5(9) . . ?
C34 C38 C37 121.0(11) . . ?
C34 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C22 N10 C21 114.9(8) . . ?
C22 N10 Cu5 125.2(7) . 2_467 ?
C21 N10 Cu5 119.8(6) . 2_467 ?
C3 C4 C5 120.4(11) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C2 N1 C3 116.1(10) . . ?
N1 C2 C1 125.3(12) . . ?
N1 C2 H2 117.3 . . ?
C1 C2 H2 117.3 . . ?
N1 C3 C4 122.8(11) . . ?
N1 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N18 C37 C38 124.1(10) . . ?
N18 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
N18 C36 C35 124.7(11) . . ?
N18 C36 H36 117.7 . . ?
C35 C36 H36 117.7 . . ?
C37 N18 C36 114.1(9) . . ?
C37 N18 Cu5 124.7(8) . . ?
C36 N18 Cu5 121.0(8) . . ?
C39 N19 Cu3 175.8(7) . . ?
N19 C39 Cu5 177.7(7) . 2_576 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.633
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.290
