# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Monomer-RT

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H69 Cu6 N15 O0'
_chemical_formula_weight         1345.51

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                   9.300(2)
_cell_length_b                   15.907(4)
_cell_length_c                   20.499(5)
_cell_angle_alpha                90.581(5)
_cell_angle_beta                 92.286(5)
_cell_angle_gamma                90.567(6)
_cell_volume                     3029.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1481
_cell_measurement_theta_min      2.354
_cell_measurement_theta_max      17.716

_exptl_crystal_description       plate
_exptl_crystal_colour            clourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6768
_exptl_absorpt_correction_T_max  0.9589
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21697
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.1458
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10534
_reflns_number_gt                4643
_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)+(0.0400P)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         10534
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu5 Cu 0.88295(11) 0.77517(6) 0.28134(4) 0.0563(3) Uani 1 1 d . . .
Cu3 Cu 0.46536(12) 0.96900(6) 0.26756(5) 0.0613(3) Uani 1 1 d . . .
Cu2 Cu 0.49356(11) 0.79573(6) 0.18880(4) 0.0568(3) Uani 1 1 d . . .
Cu4 Cu 1.02749(11) 0.94206(6) 0.22985(5) 0.0595(3) Uani 1 1 d . . .
Cu1 Cu 0.60855(12) 0.96793(6) 0.12807(5) 0.0618(3) Uani 1 1 d . . .
Cu6 Cu 0.86602(11) 0.94515(6) 0.36622(5) 0.0586(3) Uani 1 1 d . . .
N4 N 1.0428(7) 0.8437(4) 0.1829(3) 0.0482(17) Uani 1 1 d . . .
N5 N 0.9784(7) 0.7713(4) 0.2042(3) 0.0497(17) Uani 1 1 d . . .
N3 N 0.5755(7) 0.7946(4) 0.1083(3) 0.0514(17) Uani 1 1 d . . .
N7 N 0.3986(7) 0.7970(4) 0.2654(3) 0.0490(17) Uani 1 1 d . . .
N15 N 1.0142(7) 1.0417(4) 0.2777(3) 0.0569(19) Uani 1 1 d . . .
N9 N 0.7997(7) 0.7741(4) 0.3624(3) 0.0514(17) Uani 1 1 d . . .
N8 N 0.3834(7) 0.8723(4) 0.2991(3) 0.0510(17) Uani 1 1 d . . .
C31 C 0.3233(8) 0.7387(5) 0.2957(4) 0.047(2) Uani 1 1 d . . .
N2 N 0.6146(7) 0.8684(4) 0.0806(3) 0.0535(18) Uani 1 1 d . . .
N13 N 0.5951(7) 1.0685(4) 0.1739(3) 0.0565(19) Uani 1 1 d . . .
C10 C 0.5898(8) 0.7325(5) 0.0647(4) 0.046(2) Uani 1 1 d . . .
C16 C 1.0139(8) 0.7080(5) 0.1650(4) 0.044(2) Uani 1 1 d . . .
C56 C 0.9638(9) 1.1224(5) 0.3595(4) 0.054(2) Uani 1 1 d . . .
C37 C 0.7561(8) 0.7101(5) 0.3983(4) 0.046(2) Uani 1 1 d . . .
N14 N 0.9468(7) 1.0433(4) 0.3362(3) 0.0549(18) Uani 1 1 d . . .
C35 C 0.7451(8) 0.8240(5) 0.4574(4) 0.048(2) Uani 1 1 d . . .
N10 N 0.7963(7) 0.8461(4) 0.3993(3) 0.0537(18) Uani 1 1 d . . .
C30 C 0.2585(8) 0.7741(5) 0.3490(4) 0.047(2) Uani 1 1 d . . .
C23 C 0.4149(9) 0.7060(5) 0.4599(3) 0.050(2) Uani 1 1 d . . .
H23 H 0.4555 0.7431 0.4309 0.060 Uiso 1 1 calc R . .
C29 C 0.2989(8) 0.8582(5) 0.3500(3) 0.048(2) Uani 1 1 d . . .
C45 C 1.0889(8) 1.4521(5) 0.3298(4) 0.068(3) Uani 1 1 d . . .
H45B H 1.0756 1.5117 0.3267 0.102 Uiso 1 1 calc R . .
H45A H 1.1732 1.4365 0.3071 0.102 Uiso 1 1 calc R . .
H45C H 1.1006 1.4368 0.3748 0.102 Uiso 1 1 calc R . .
N12 N 0.5373(7) 1.0682(4) 0.2343(3) 0.0562(18) Uani 1 1 d . . .
C18 C 1.1173(8) 0.8223(5) 0.1304(3) 0.044(2) Uani 1 1 d . . .
C12 C 0.6530(8) 0.8512(5) 0.0186(4) 0.055(2) Uani 1 1 d . . .
C48 C 0.6196(8) 1.1484(5) 0.1581(4) 0.048(2) Uani 1 1 d . . .
C54 C 1.0679(8) 1.1182(5) 0.2674(4) 0.050(2) Uani 1 1 d . . .
C24 C 0.5023(8) 0.6698(4) 0.5074(3) 0.0417(19) Uani 1 1 d . . .
N11 N 0.8559(8) 1.4566(4) 0.2751(3) 0.0508(17) Uani 1 1 d . . .
C22 C 0.2704(8) 0.6893(5) 0.4540(3) 0.045(2) Uani 1 1 d . . .
C49 C 0.5753(8) 1.2018(5) 0.2074(4) 0.049(2) Uani 1 1 d . . .
C4 C 0.9244(9) 0.7003(4) 0.0020(4) 0.049(2) Uani 1 1 d . . .
H4 H 0.8975 0.7388 0.0336 0.059 Uiso 1 1 calc R . .
C46 C 0.5829(9) 1.2962(4) 0.2089(4) 0.060(2) Uani 1 1 d . . .
H46A H 0.4999 1.3170 0.2310 0.072 Uiso 1 1 calc R . .
H46B H 0.5761 1.3161 0.1643 0.072 Uiso 1 1 calc R . .
C3 C 0.8290(9) 0.6805(5) -0.0487(4) 0.052(2) Uani 1 1 d . . .
C50 C 0.5269(8) 1.1486(5) 0.2545(4) 0.052(2) Uani 1 1 d . . .
C42 C 0.8251(9) 1.2851(5) 0.2673(4) 0.049(2) Uani 1 1 d . . .
H42 H 0.8144 1.2270 0.2645 0.059 Uiso 1 1 calc R . .
C40 C 0.7366(9) 1.4213(5) 0.2474(3) 0.048(2) Uani 1 1 d . . .
N6 N 0.2943(8) 0.5997(4) 0.5462(3) 0.0612(19) Uani 1 1 d . . .
C52 C 1.0671(8) 1.2642(4) 0.3247(4) 0.058(2) Uani 1 1 d . . .
H52A H 1.1553 1.2769 0.3029 0.069 Uiso 1 1 calc R . .
H52B H 1.0829 1.2787 0.3706 0.069 Uiso 1 1 calc R . .
C55 C 1.0382(8) 1.1719(5) 0.3190(4) 0.050(2) Uani 1 1 d . . .
C21 C 0.2114(9) 0.6362(5) 0.4993(4) 0.051(2) Uani 1 1 d . . .
C25 C 0.4358(10) 0.6152(5) 0.5494(3) 0.054(2) Uani 1 1 d . . .
C17 C 1.1040(8) 0.7371(5) 0.1171(3) 0.0424(19) Uani 1 1 d . . .
C9 C 0.5636(9) 0.6433(5) 0.0814(4) 0.071(3) Uani 1 1 d . . .
H9A H 0.6511 0.6194 0.0990 0.107 Uiso 1 1 calc R . .
H9B H 0.5320 0.6126 0.0428 0.107 Uiso 1 1 calc R . .
H9C H 0.4909 0.6402 0.1132 0.107 Uiso 1 1 calc R . .
C19 C 1.1973(9) 0.8880(5) 0.0938(4) 0.073(3) Uani 1 1 d . . .
H19A H 1.1324 0.9147 0.0631 0.109 Uiso 1 1 calc R . .
H19B H 1.2735 0.8620 0.0709 0.109 Uiso 1 1 calc R . .
H19C H 1.2372 0.9293 0.1241 0.109 Uiso 1 1 calc R . .
C43 C 0.9489(8) 1.3191(5) 0.2965(4) 0.047(2) Uani 1 1 d . . .
N1 N 1.0021(9) 0.5864(5) -0.0907(4) 0.082(2) Uani 1 1 d . . .
C44 C 0.9605(9) 1.4073(5) 0.2996(3) 0.049(2) Uani 1 1 d . . .
C11 C 0.6398(8) 0.7653(5) 0.0068(3) 0.046(2) Uani 1 1 d . . .
C39 C 0.6232(9) 1.4818(4) 0.2214(4) 0.065(3) Uani 1 1 d . . .
H39B H 0.5349 1.4722 0.2430 0.097 Uiso 1 1 calc R . .
H39A H 0.6076 1.4729 0.1753 0.097 Uiso 1 1 calc R . .
H39C H 0.6556 1.5386 0.2296 0.097 Uiso 1 1 calc R . .
C38 C 0.7430(9) 0.6221(5) 0.3702(4) 0.071(3) Uani 1 1 d . . .
H38A H 0.6647 0.6196 0.3382 0.106 Uiso 1 1 calc R . .
H38B H 0.7250 0.5832 0.4045 0.106 Uiso 1 1 calc R . .
H38C H 0.8308 0.6076 0.3499 0.106 Uiso 1 1 calc R . .
C36 C 0.7200(8) 0.7386(5) 0.4592(3) 0.043(2) Uani 1 1 d . . .
C41 C 0.7190(9) 1.3342(5) 0.2425(4) 0.047(2) Uani 1 1 d . . .
C20 C 0.0536(8) 0.6156(5) 0.4989(4) 0.073(3) Uani 1 1 d . . .
H20C H -0.0004 0.6667 0.4984 0.110 Uiso 1 1 calc R . .
H20B H 0.0328 0.5844 0.5374 0.110 Uiso 1 1 calc R . .
H20A H 0.0274 0.5824 0.4609 0.110 Uiso 1 1 calc R . .
C6 C 1.0933(10) 0.6059(5) -0.0405(4) 0.062(2) Uani 1 1 d . . .
C15 C 0.9589(9) 0.6202(5) 0.1753(4) 0.070(3) Uani 1 1 d . . .
H15A H 0.9391 0.6130 0.2205 0.106 Uiso 1 1 calc R . .
H15B H 1.0302 0.5805 0.1628 0.106 Uiso 1 1 calc R . .
H15C H 0.8722 0.6110 0.1491 0.106 Uiso 1 1 calc R . .
C2 C 0.8717(11) 0.6225(6) -0.0943(4) 0.067(3) Uani 1 1 d . . .
C26 C 0.5189(9) 0.5703(5) 0.6030(4) 0.088(3) Uani 1 1 d . . .
H26C H 0.5855 0.5323 0.5841 0.132 Uiso 1 1 calc R . .
H26B H 0.4533 0.5394 0.6289 0.132 Uiso 1 1 calc R . .
H26A H 0.5709 0.6108 0.6301 0.132 Uiso 1 1 calc R . .
C14 C 1.1642(8) 0.6860(5) 0.0633(4) 0.056(2) Uani 1 1 d . . .
H14A H 1.2006 0.6338 0.0814 0.067 Uiso 1 1 calc R . .
H14B H 1.2451 0.7164 0.0461 0.067 Uiso 1 1 calc R . .
C51 C 0.4721(9) 1.1692(5) 0.3204(4) 0.076(3) Uani 1 1 d . . .
H51A H 0.4163 1.1227 0.3355 0.114 Uiso 1 1 calc R . .
H51B H 0.4129 1.2182 0.3175 0.114 Uiso 1 1 calc R . .
H51C H 0.5520 1.1799 0.3506 0.114 Uiso 1 1 calc R . .
C8 C 0.6786(9) 0.7181(5) -0.0532(3) 0.060(2) Uani 1 1 d . . .
H8A H 0.6725 0.7558 -0.0901 0.072 Uiso 1 1 calc R . .
H8B H 0.6088 0.6732 -0.0613 0.072 Uiso 1 1 calc R . .
C33 C 0.6629(8) 0.6875(5) 0.5134(3) 0.060(2) Uani 1 1 d . . .
H33A H 0.6843 0.7168 0.5544 0.072 Uiso 1 1 calc R . .
H33B H 0.7130 0.6343 0.5150 0.072 Uiso 1 1 calc R . .
C13 C 0.7038(10) 0.9192(5) -0.0248(4) 0.088(3) Uani 1 1 d . . .
H13A H 0.6426 0.9671 -0.0212 0.132 Uiso 1 1 calc R . .
H13B H 0.7006 0.8992 -0.0692 0.132 Uiso 1 1 calc R . .
H13C H 0.8008 0.9349 -0.0119 0.132 Uiso 1 1 calc R . .
C28 C 0.2680(9) 0.9268(5) 0.3976(4) 0.073(3) Uani 1 1 d . . .
H28A H 0.3518 0.9375 0.4254 0.109 Uiso 1 1 calc R . .
H28B H 0.1893 0.9100 0.4236 0.109 Uiso 1 1 calc R . .
H28C H 0.2429 0.9770 0.3743 0.109 Uiso 1 1 calc R . .
C32 C 0.3206(9) 0.6489(5) 0.2731(4) 0.074(3) Uani 1 1 d . . .
H32A H 0.2227 0.6309 0.2646 0.111 Uiso 1 1 calc R . .
H32B H 0.3644 0.6144 0.3063 0.111 Uiso 1 1 calc R . .
H32C H 0.3729 0.6438 0.2338 0.111 Uiso 1 1 calc R . .
C53 C 1.1399(9) 1.1402(5) 0.2056(4) 0.075(3) Uani 1 1 d . . .
H53A H 1.2311 1.1126 0.2044 0.112 Uiso 1 1 calc R . .
H53B H 1.1546 1.2000 0.2040 0.112 Uiso 1 1 calc R . .
H53C H 1.0801 1.1223 0.1687 0.112 Uiso 1 1 calc R . .
C57 C 0.8932(9) 1.1440(5) 0.4234(4) 0.084(3) Uani 1 1 d . . .
H57A H 0.8272 1.1893 0.4163 0.127 Uiso 1 1 calc R . .
H57B H 0.9659 1.1606 0.4556 0.127 Uiso 1 1 calc R . .
H57C H 0.8421 1.0956 0.4384 0.127 Uiso 1 1 calc R . .
C5 C 1.0581(8) 0.6651(4) 0.0074(3) 0.043(2) Uani 1 1 d . . .
C47 C 0.6870(10) 1.1705(5) 0.0951(4) 0.086(3) Uani 1 1 d . . .
H47A H 0.7898 1.1667 0.1003 0.129 Uiso 1 1 calc R . .
H47B H 0.6614 1.2268 0.0833 0.129 Uiso 1 1 calc R . .
H47C H 0.6529 1.1322 0.0613 0.129 Uiso 1 1 calc R . .
C7 C 1.2344(9) 0.5615(6) -0.0399(4) 0.101(4) Uani 1 1 d . . .
H7A H 1.2403 0.5240 -0.0035 0.151 Uiso 1 1 calc R . .
H7B H 1.3115 0.6021 -0.0359 0.151 Uiso 1 1 calc R . .
H7C H 1.2419 0.5301 -0.0798 0.151 Uiso 1 1 calc R . .
C1 C 0.7773(10) 0.5950(6) -0.1527(4) 0.107(4) Uani 1 1 d . . .
H1A H 0.6972 0.5627 -0.1381 0.161 Uiso 1 1 calc R . .
H1B H 0.8322 0.5612 -0.1815 0.161 Uiso 1 1 calc R . .
H1C H 0.7425 0.6437 -0.1754 0.161 Uiso 1 1 calc R . .
C34 C 0.7197(9) 0.8905(5) 0.5086(4) 0.079(3) Uani 1 1 d . . .
H34A H 0.7788 0.9389 0.5008 0.119 Uiso 1 1 calc R . .
H34B H 0.7440 0.8687 0.5511 0.119 Uiso 1 1 calc R . .
H34C H 0.6203 0.9062 0.5065 0.119 Uiso 1 1 calc R . .
C27 C 0.1764(8) 0.7293(5) 0.3999(4) 0.056(2) Uani 1 1 d . . .
H27A H 0.1174 0.6856 0.3786 0.067 Uiso 1 1 calc R . .
H27B H 0.1121 0.7689 0.4197 0.067 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
Cu5 N5 1.845(6) . ?
Cu5 N9 1.861(6) . ?
Cu3 N8 1.845(6) . ?
Cu3 N12 1.855(6) . ?
Cu2 N7 1.832(6) . ?
Cu2 N3 1.845(6) . ?
Cu4 N4 1.838(6) . ?
Cu4 N15 1.864(6) . ?
Cu1 N2 1.852(6) . ?
Cu1 N13 1.855(6) . ?
Cu6 N10 1.843(6) . ?
Cu6 N14 1.847(6) . ?
N4 C18 1.346(8) . ?
N4 N5 1.376(7) . ?
N5 C16 1.334(8) . ?
N3 C10 1.337(8) . ?
N3 N2 1.361(7) . ?
N7 C31 1.331(8) . ?
N7 N8 1.387(7) . ?
N15 C54 1.332(8) . ?
N15 N14 1.374(7) . ?
N9 C37 1.332(8) . ?
N9 N10 1.368(7) . ?
N8 C29 1.350(8) . ?
C31 C30 1.386(9) . ?
C31 C32 1.497(9) . ?
N2 C12 1.360(8) . ?
N13 C48 1.334(8) . ?
N13 N12 1.370(7) . ?
C10 C11 1.396(9) . ?
C10 C9 1.483(9) . ?
C16 C17 1.394(9) . ?
C16 C15 1.503(9) . ?
C56 N14 1.347(8) . ?
C56 C55 1.356(10) . ?
C56 C57 1.525(10) . ?
C37 C36 1.378(9) . ?
C37 C38 1.512(9) . ?
C35 N10 1.349(8) . ?
C35 C36 1.377(9) . ?
C35 C34 1.510(9) . ?
C30 C29 1.385(9) . ?
C30 C27 1.500(9) . ?
C23 C22 1.368(9) . ?
C23 C24 1.378(9) . ?
C23 H23 0.9300 . ?
C29 C28 1.494(9) . ?
C45 C44 1.493(9) . ?
C45 H45B 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45C 0.9600 . ?
N12 C50 1.345(8) . ?
C18 C17 1.382(9) . ?
C18 C19 1.501(9) . ?
C12 C11 1.389(9) . ?
C12 C13 1.493(10) . ?
C48 C49 1.390(9) . ?
C48 C47 1.502(10) . ?
C54 C55 1.393(9) . ?
C54 C53 1.500(10) . ?
C24 C25 1.387(9) . ?
C24 C33 1.516(9) . ?
N11 C40 1.341(9) . ?
N11 C44 1.341(9) . ?
C22 C21 1.389(9) . ?
C22 C27 1.532(9) . ?
C49 C50 1.377(10) . ?
C49 C46 1.503(9) . ?
C4 C5 1.370(9) . ?
C4 C3 1.372(9) . ?
C4 H4 0.9300 . ?
C46 C41 1.533(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C3 C2 1.380(10) . ?
C3 C8 1.526(10) . ?
C50 C51 1.497(10) . ?
C42 C41 1.351(9) . ?
C42 C43 1.379(9) . ?
C42 H42 0.9300 . ?
C40 C41 1.395(9) . ?
C40 C39 1.519(9) . ?
N6 C25 1.335(9) . ?
N6 C21 1.347(9) . ?
C52 C55 1.492(9) . ?
C52 C43 1.511(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C21 C20 1.500(9) . ?
C25 C26 1.509(10) . ?
C17 C14 1.496(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C43 C44 1.407(9) . ?
N1 C6 1.339(10) . ?
N1 C2 1.346(10) . ?
C11 C8 1.492(9) . ?
C39 H39B 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C36 C33 1.496(9) . ?
C20 H20C 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20A 0.9600 . ?
C6 C5 1.404(9) . ?
C6 C7 1.495(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C2 C1 1.514(10) . ?
C26 H26C 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?
C14 C5 1.514(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
N5 Cu5 N9 175.1(3) . . ?
N8 Cu3 N12 176.7(3) . . ?
N7 Cu2 N3 175.6(3) . . ?
N4 Cu4 N15 179.4(3) . . ?
N2 Cu1 N13 177.6(3) . . ?
N10 Cu6 N14 176.3(3) . . ?
C18 N4 N5 106.8(6) . . ?
C18 N4 Cu4 133.2(5) . . ?
N5 N4 Cu4 119.8(5) . . ?
C16 N5 N4 108.4(6) . . ?
C16 N5 Cu5 132.6(5) . . ?
N4 N5 Cu5 118.6(5) . . ?
C10 N3 N2 108.7(6) . . ?
C10 N3 Cu2 131.1(5) . . ?
N2 N3 Cu2 119.7(5) . . ?
C31 N7 N8 107.5(6) . . ?
C31 N7 Cu2 132.5(6) . . ?
N8 N7 Cu2 119.7(5) . . ?
C54 N15 N14 108.3(6) . . ?
C54 N15 Cu4 130.8(6) . . ?
N14 N15 Cu4 120.8(5) . . ?
C37 N9 N10 108.5(6) . . ?
C37 N9 Cu5 130.7(6) . . ?
N10 N9 Cu5 120.1(5) . . ?
C29 N8 N7 108.3(6) . . ?
C29 N8 Cu3 132.2(6) . . ?
N7 N8 Cu3 119.4(5) . . ?
N7 C31 C30 109.9(7) . . ?
N7 C31 C32 121.4(7) . . ?
C30 C31 C32 128.7(7) . . ?
C12 N2 N3 107.8(6) . . ?
C12 N2 Cu1 132.1(5) . . ?
N3 N2 Cu1 120.1(5) . . ?
C48 N13 N12 107.7(6) . . ?
C48 N13 Cu1 132.9(6) . . ?
N12 N13 Cu1 119.1(5) . . ?
N3 C10 C11 109.6(7) . . ?
N3 C10 C9 121.7(7) . . ?
C11 C10 C9 128.6(7) . . ?
N5 C16 C17 110.1(7) . . ?
N5 C16 C15 121.2(7) . . ?
C17 C16 C15 128.7(7) . . ?
N14 C56 C55 112.3(7) . . ?
N14 C56 C57 117.5(7) . . ?
C55 C56 C57 130.1(8) . . ?
N9 C37 C36 110.1(7) . . ?
N9 C37 C38 121.1(7) . . ?
C36 C37 C38 128.6(7) . . ?
C56 N14 N15 105.7(6) . . ?
C56 N14 Cu6 135.2(6) . . ?
N15 N14 Cu6 119.0(5) . . ?
N10 C35 C36 110.6(6) . . ?
N10 C35 C34 119.9(7) . . ?
C36 C35 C34 129.5(7) . . ?
C35 N10 N9 106.4(6) . . ?
C35 N10 Cu6 134.0(6) . . ?
N9 N10 Cu6 119.4(5) . . ?
C29 C30 C31 105.9(7) . . ?
C29 C30 C27 126.6(7) . . ?
C31 C30 C27 127.2(7) . . ?
C22 C23 C24 122.3(7) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
N8 C29 C30 108.4(7) . . ?
N8 C29 C28 121.1(7) . . ?
C30 C29 C28 130.4(7) . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45A 109.5 . . ?
H45B C45 H45A 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
C50 N12 N13 107.8(6) . . ?
C50 N12 Cu3 131.4(6) . . ?
N13 N12 Cu3 120.0(5) . . ?
N4 C18 C17 110.9(6) . . ?
N4 C18 C19 120.4(7) . . ?
C17 C18 C19 128.7(7) . . ?
N2 C12 C11 109.2(7) . . ?
N2 C12 C13 121.2(7) . . ?
C11 C12 C13 129.6(8) . . ?
N13 C48 C49 110.1(7) . . ?
N13 C48 C47 121.2(8) . . ?
C49 C48 C47 128.8(7) . . ?
N15 C54 C55 110.2(7) . . ?
N15 C54 C53 122.3(7) . . ?
C55 C54 C53 127.3(8) . . ?
C23 C24 C25 116.3(7) . . ?
C23 C24 C33 122.2(6) . . ?
C25 C24 C33 121.5(7) . . ?
C40 N11 C44 119.5(6) . . ?
C23 C22 C21 117.8(7) . . ?
C23 C22 C27 121.1(7) . . ?
C21 C22 C27 121.1(7) . . ?
C50 C49 C48 104.5(7) . . ?
C50 C49 C46 128.3(8) . . ?
C48 C49 C46 127.3(8) . . ?
C5 C4 C3 121.9(7) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C49 C46 C41 115.4(6) . . ?
C49 C46 H46A 108.4 . . ?
C41 C46 H46A 108.4 . . ?
C49 C46 H46B 108.4 . . ?
C41 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C4 C3 C2 117.5(8) . . ?
C4 C3 C8 121.5(7) . . ?
C2 C3 C8 121.0(8) . . ?
N12 C50 C49 109.9(7) . . ?
N12 C50 C51 120.8(8) . . ?
C49 C50 C51 129.3(8) . . ?
C41 C42 C43 121.6(7) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
N11 C40 C41 121.7(7) . . ?
N11 C40 C39 116.0(7) . . ?
C41 C40 C39 122.4(8) . . ?
C25 N6 C21 119.5(7) . . ?
C55 C52 C43 114.9(6) . . ?
C55 C52 H52A 108.5 . . ?
C43 C52 H52A 108.5 . . ?
C55 C52 H52B 108.5 . . ?
C43 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C56 C55 C54 103.5(7) . . ?
C56 C55 C52 128.2(8) . . ?
C54 C55 C52 128.0(8) . . ?
N6 C21 C22 121.2(8) . . ?
N6 C21 C20 116.3(7) . . ?
C22 C21 C20 122.5(8) . . ?
N6 C25 C24 122.9(7) . . ?
N6 C25 C26 115.2(7) . . ?
C24 C25 C26 121.9(8) . . ?
C18 C17 C16 103.9(6) . . ?
C18 C17 C14 129.8(7) . . ?
C16 C17 C14 126.3(7) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C42 C43 C44 117.3(7) . . ?
C42 C43 C52 121.7(7) . . ?
C44 C43 C52 121.0(7) . . ?
C6 N1 C2 119.3(7) . . ?
N11 C44 C43 121.5(7) . . ?
N11 C44 C45 115.8(7) . . ?
C43 C44 C45 122.7(8) . . ?
C12 C11 C10 104.7(7) . . ?
C12 C11 C8 127.5(7) . . ?
C10 C11 C8 127.7(7) . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 C37 104.3(6) . . ?
C35 C36 C33 128.6(7) . . ?
C37 C36 C33 127.1(7) . . ?
C42 C41 C40 118.4(7) . . ?
C42 C41 C46 121.4(7) . . ?
C40 C41 C46 120.2(7) . . ?
C21 C20 H20C 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C21 C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
N1 C6 C5 121.6(8) . . ?
N1 C6 C7 115.5(8) . . ?
C5 C6 C7 122.9(8) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C2 C3 122.4(8) . . ?
N1 C2 C1 114.6(8) . . ?
C3 C2 C1 123.0(9) . . ?
C25 C26 H26C 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
C17 C14 C5 114.7(6) . . ?
C17 C14 H14A 108.6 . . ?
C5 C14 H14A 108.6 . . ?
C17 C14 H14B 108.6 . . ?
C5 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C11 C8 C3 113.7(6) . . ?
C11 C8 H8A 108.8 . . ?
C3 C8 H8A 108.8 . . ?
C11 C8 H8B 108.8 . . ?
C3 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C36 C33 C24 114.4(6) . . ?
C36 C33 H33A 108.7 . . ?
C24 C33 H33A 108.7 . . ?
C36 C33 H33B 108.7 . . ?
C24 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C4 C5 C6 117.3(7) . . ?
C4 C5 C14 122.5(7) . . ?
C6 C5 C14 120.2(7) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C27 C22 114.6(6) . . ?
C30 C27 H27A 108.6 . . ?
C22 C27 H27A 108.6 . . ?
C30 C27 H27B 108.6 . . ?
C22 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 949368'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_dimer-RT

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H69 Cu7 I N15'
_chemical_formula_weight         1536.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.1825(3)
_cell_length_b                   16.4791(7)
_cell_length_c                   23.3979(11)
_cell_angle_alpha                102.410(4)
_cell_angle_beta                 99.703(4)
_cell_angle_gamma                99.900(3)
_cell_volume                     3327.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6529
_cell_measurement_theta_min      2.8098
_cell_measurement_theta_max      69.9700

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    6.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\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            21474
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         70.10
_reflns_number_total             12166
_reflns_number_gt                8055
_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. 
;
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 0.155 0.097 0.805 30 1 ' '
2 0.500 0.000 0.500 244 51 ' '
3 0.163 0.286 0.840 9 0 ' '
4 0.371 -0.003 0.915 29 2 ' '
5 0.636 -0.001 0.090 31 2 ' '
6 0.851 0.899 0.198 29 1 ' '
7 0.837 0.714 0.160 9 0 ' '
_platon_squeeze_details          
;
;

_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)+(0.1000P)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         12166
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.32349(6) 0.39251(3) 0.43826(2) 0.07280(18) Uani 1 1 d . . .
Cu3 Cu 0.78513(12) 0.94894(6) 0.31092(5) 0.0589(3) Uani 1 1 d . . .
Cu1 Cu 0.67591(11) 0.77104(6) 0.21013(4) 0.0568(2) Uani 1 1 d . . .
Cu2 Cu 0.55574(12) 0.93429(6) 0.18897(4) 0.0610(3) Uani 1 1 d . . .
Cu6 Cu 1.13722(12) 0.97317(6) 0.23270(4) 0.0602(3) Uani 1 1 d . . .
Cu4 Cu 1.02087(12) 0.79427(6) 0.13828(4) 0.0610(3) Uani 1 1 d . . .
Cu5 Cu 0.93079(13) 0.96524(6) 0.10764(5) 0.0639(3) Uani 1 1 d . . .
Cu7 Cu 1.43916(11) 0.55315(6) 0.47725(4) 0.0542(2) Uani 1 1 d . . .
N11 N 1.3444(5) 0.6301(3) 0.4341(2) 0.0434(10) Uani 1 1 d . . .
N15 N 1.1624(6) 0.8036(3) 0.2075(2) 0.0540(12) Uani 1 1 d . . .
N13 N 0.8027(6) 0.7781(3) 0.2824(2) 0.0501(12) Uani 1 1 d . . .
N4 N 0.8949(7) 0.7889(4) 0.0658(2) 0.0589(14) Uani 1 1 d . . .
N2 N 0.5334(7) 0.7607(4) 0.1410(2) 0.0585(13) Uani 1 1 d . . .
N3 N 0.4852(7) 0.8311(4) 0.1318(2) 0.0578(13) Uani 1 1 d . . .
N9 N 0.9982(7) 1.0697(3) 0.1639(2) 0.0605(14) Uani 1 1 d . . .
N10 N 1.0804(7) 1.0703(3) 0.2181(3) 0.0600(14) Uani 1 1 d . . .
N12 N 0.8442(6) 0.8526(3) 0.3259(2) 0.0539(12) Uani 1 1 d . . .
N14 N 1.2121(6) 0.8812(3) 0.2474(2) 0.0548(13) Uani 1 1 d . . .
N7 N 0.6189(7) 1.0376(3) 0.2456(3) 0.0574(13) Uani 1 1 d . . .
N8 N 0.7133(7) 1.0428(3) 0.2984(3) 0.0592(14) Uani 1 1 d . . .
N6 N 0.9343(7) 1.4567(3) 0.3284(2) 0.0571(14) Uani 1 1 d . . .
N5 N 0.8721(7) 0.8619(4) 0.0512(3) 0.0622(14) Uani 1 1 d . . .
N1 N 0.2956(9) 0.5790(5) -0.1539(3) 0.082(2) Uani 1 1 d . . .
C20 C 0.7104(9) 1.4480(4) 0.3708(3) 0.0651(19) Uani 1 1 d . . .
H20A H 0.7584 1.5066 0.3892 0.098 Uiso 1 1 calc R . .
H20B H 0.6888 1.4196 0.4011 0.098 Uiso 1 1 calc R . .
H20C H 0.6177 1.4450 0.3435 0.098 Uiso 1 1 calc R . .
C40 C 1.2048(6) 0.6440(3) 0.4396(2) 0.0404(12) Uani 1 1 d . . .
C41 C 1.1356(6) 0.6930(3) 0.4064(3) 0.0411(12) Uani 1 1 d . . .
C50 C 0.9117(7) 0.8362(4) 0.3765(3) 0.0518(14) Uani 1 1 d . . .
C42 C 1.2127(6) 0.7285(4) 0.3690(3) 0.0425(12) Uani 1 1 d . . .
H42 H 1.1687 0.7625 0.3474 0.051 Uiso 1 1 calc R . .
C43 C 1.3551(6) 0.7145(3) 0.3628(3) 0.0432(12) Uani 1 1 d . . .
C49 C 0.9124(6) 0.7509(4) 0.3660(3) 0.0471(13) Uani 1 1 d . . .
C56 C 1.3203(7) 0.8746(4) 0.2915(3) 0.0499(14) Uani 1 1 d . . .
C23 C 0.8804(8) 1.2851(4) 0.2813(3) 0.0594(17) Uani 1 1 d . . .
H23 H 0.8620 1.2267 0.2650 0.071 Uiso 1 1 calc R . .
C48 C 0.8435(7) 0.7167(4) 0.3063(3) 0.0482(13) Uani 1 1 d . . .
C55 C 1.3405(7) 0.7905(4) 0.2802(3) 0.0484(13) Uani 1 1 d . . .
C29 C 0.7305(8) 1.1215(4) 0.3337(3) 0.0593(16) Uani 1 1 d . . .
C21 C 0.8141(8) 1.4056(4) 0.3370(3) 0.0532(15) Uani 1 1 d . . .
C12 C 0.4531(8) 0.6944(5) 0.0975(3) 0.0602(16) Uani 1 1 d . . .
C54 C 1.2390(8) 0.7494(4) 0.2274(3) 0.0508(14) Uani 1 1 d . . .
C44 C 1.4169(6) 0.6646(4) 0.3965(3) 0.0454(13) Uani 1 1 d . . .
C18 C 0.8388(8) 0.7234(4) 0.0166(3) 0.0587(16) Uani 1 1 d . . .
C10 C 0.3760(8) 0.8085(5) 0.0825(3) 0.0605(16) Uani 1 1 d . . .
C37 C 0.9974(9) 1.1506(4) 0.1625(3) 0.0619(17) Uani 1 1 d . . .
C46 C 0.9772(7) 0.7050(5) 0.4103(3) 0.0534(15) Uani 1 1 d . . .
H46A H 0.9110 0.6497 0.4034 0.064 Uiso 1 1 calc R . .
H46B H 0.9791 0.7370 0.4505 0.064 Uiso 1 1 calc R . .
C22 C 0.7817(8) 1.3175(4) 0.3147(3) 0.0564(16) Uani 1 1 d . . .
C3 C 0.3150(8) 0.6503(5) -0.0515(3) 0.0620(17) Uani 1 1 d . . .
C31 C 0.5782(8) 1.1119(4) 0.2481(3) 0.0587(16) Uani 1 1 d . . .
C25 C 1.0272(8) 1.4233(4) 0.2969(3) 0.0527(15) Uani 1 1 d . . .
C30 C 0.6448(8) 1.1675(4) 0.3042(3) 0.0571(15) Uani 1 1 d . . .
C35 C 1.1291(8) 1.1507(4) 0.2494(3) 0.0583(16) Uani 1 1 d . . .
C4 C 0.4644(8) 0.6850(5) -0.0482(3) 0.0638(18) Uani 1 1 d . . .
H4 H 0.5214 0.7216 -0.0124 0.077 Uiso 1 1 calc R . .
C39 C 1.1311(8) 0.6015(5) 0.4809(3) 0.0580(16) Uani 1 1 d . . .
H39A H 1.0564 0.5519 0.4579 0.087 Uiso 1 1 calc R . .
H39B H 1.0834 0.6403 0.5041 0.087 Uiso 1 1 calc R . .
H39C H 1.2062 0.5850 0.5073 0.087 Uiso 1 1 calc R . .
C16 C 0.8023(8) 0.8419(5) -0.0069(3) 0.0636(17) Uani 1 1 d . . .
C6 C 0.4413(10) 0.6124(5) -0.1493(3) 0.0694(19) Uani 1 1 d . . .
C24 C 1.0031(8) 1.3359(4) 0.2714(3) 0.0542(15) Uani 1 1 d . . .
C26 C 1.1613(9) 1.4851(4) 0.2911(4) 0.0688(19) Uani 1 1 d . . .
H26A H 1.1563 1.5419 0.3102 0.103 Uiso 1 1 calc R . .
H26B H 1.1606 1.4807 0.2494 0.103 Uiso 1 1 calc R . .
H26C H 1.2528 1.4721 0.3098 0.103 Uiso 1 1 calc R . .
C11 C 0.3498(8) 0.7218(5) 0.0590(3) 0.0594(16) Uani 1 1 d . . .
C27 C 0.6473(9) 1.2613(4) 0.3254(4) 0.0658(18) Uani 1 1 d . . .
H27A H 0.5556 1.2731 0.3047 0.079 Uiso 1 1 calc R . .
H27B H 0.6481 1.2749 0.3679 0.079 Uiso 1 1 calc R . .
C36 C 1.0795(8) 1.2038(4) 0.2158(3) 0.0581(16) Uani 1 1 d . . .
C52 C 1.4363(7) 0.7522(4) 0.3201(3) 0.0520(14) Uani 1 1 d . . .
H52A H 1.5239 0.7956 0.3433 0.062 Uiso 1 1 calc R . .
H52B H 1.4724 0.7079 0.2955 0.062 Uiso 1 1 calc R . .
C5 C 0.5331(8) 0.6668(5) -0.0969(3) 0.0622(17) Uani 1 1 d . . .
C45 C 1.5666(8) 0.6426(5) 0.3909(4) 0.0664(19) Uani 1 1 d . . .
H45A H 1.5924 0.6090 0.4184 0.100 Uiso 1 1 calc R . .
H45B H 1.6430 0.6940 0.4002 0.100 Uiso 1 1 calc R . .
H45C H 1.5602 0.6108 0.3507 0.100 Uiso 1 1 calc R . .
C14 C 0.6966(9) 0.7039(6) -0.0921(3) 0.073(2) Uani 1 1 d . . .
H14A H 0.7037 0.7402 -0.1196 0.088 Uiso 1 1 calc R . .
H14B H 0.7466 0.6580 -0.1048 0.088 Uiso 1 1 calc R . .
C2 C 0.2329(9) 0.5964(5) -0.1072(4) 0.072(2) Uani 1 1 d . . .
C33 C 1.1105(9) 1.3004(4) 0.2356(4) 0.0667(19) Uani 1 1 d . . .
H33A H 1.2127 1.3210 0.2595 0.080 Uiso 1 1 calc R . .
H33B H 1.1060 1.3225 0.2002 0.080 Uiso 1 1 calc R . .
C19 C 0.8375(10) 0.6333(5) 0.0200(4) 0.079(2) Uani 1 1 d . . .
H19A H 0.9198 0.6326 0.0512 0.119 Uiso 1 1 calc R . .
H19B H 0.8485 0.6004 -0.0176 0.119 Uiso 1 1 calc R . .
H19C H 0.7434 0.6091 0.0287 0.119 Uiso 1 1 calc R . .
C53 C 1.2075(11) 0.6580(5) 0.1945(4) 0.072(2) Uani 1 1 d . . .
H53A H 1.1165 0.6282 0.2023 0.109 Uiso 1 1 calc R . .
H53B H 1.2905 0.6333 0.2077 0.109 Uiso 1 1 calc R . .
H53C H 1.1952 0.6535 0.1523 0.109 Uiso 1 1 calc R . .
C47 C 0.8152(10) 0.6279(5) 0.2702(4) 0.075(2) Uani 1 1 d . . .
H47A H 0.7164 0.5982 0.2712 0.113 Uiso 1 1 calc R . .
H47B H 0.8900 0.6001 0.2865 0.113 Uiso 1 1 calc R . .
H47C H 0.8207 0.6276 0.2296 0.113 Uiso 1 1 calc R . .
C32 C 0.4795(11) 1.1278(6) 0.1958(4) 0.081(2) Uani 1 1 d . . .
H32A H 0.5381 1.1675 0.1794 0.121 Uiso 1 1 calc R . .
H32B H 0.3980 1.1510 0.2087 0.121 Uiso 1 1 calc R . .
H32C H 0.4390 1.0753 0.1658 0.121 Uiso 1 1 calc R . .
C17 C 0.7796(8) 0.7549(5) -0.0307(3) 0.0607(17) Uani 1 1 d . . .
C51 C 0.9746(11) 0.9057(5) 0.4334(4) 0.085(3) Uani 1 1 d . . .
H51A H 0.9813 0.9602 0.4243 0.128 Uiso 1 1 calc R . .
H51B H 1.0736 0.9003 0.4510 0.128 Uiso 1 1 calc R . .
H51C H 0.9091 0.9009 0.4610 0.128 Uiso 1 1 calc R . .
C57 C 1.3918(10) 0.9476(5) 0.3428(4) 0.075(2) Uani 1 1 d . . .
H57A H 1.3859 0.9995 0.3311 0.113 Uiso 1 1 calc R . .
H57B H 1.4960 0.9461 0.3558 0.113 Uiso 1 1 calc R . .
H57C H 1.3403 0.9448 0.3750 0.113 Uiso 1 1 calc R . .
C13 C 0.4786(12) 0.6048(5) 0.0940(4) 0.086(3) Uani 1 1 d . . .
H13A H 0.5751 0.6076 0.1187 0.129 Uiso 1 1 calc R . .
H13B H 0.4768 0.5772 0.0533 0.129 Uiso 1 1 calc R . .
H13C H 0.4001 0.5730 0.1079 0.129 Uiso 1 1 calc R . .
C8 C 0.2424(9) 0.6694(6) 0.0026(4) 0.075(2) Uani 1 1 d . . .
H8A H 0.1624 0.6989 -0.0068 0.090 Uiso 1 1 calc R . .
H8B H 0.1963 0.6159 0.0097 0.090 Uiso 1 1 calc R . .
C34 C 1.2205(11) 1.1721(6) 0.3122(4) 0.083(2) Uani 1 1 d . . .
H34A H 1.1896 1.1275 0.3310 0.124 Uiso 1 1 calc R . .
H34B H 1.2045 1.2248 0.3344 0.124 Uiso 1 1 calc R . .
H34C H 1.3259 1.1776 0.3114 0.124 Uiso 1 1 calc R . .
C15 C 0.7569(13) 0.9070(7) -0.0368(4) 0.095(3) Uani 1 1 d . . .
H15A H 0.6520 0.9067 -0.0376 0.142 Uiso 1 1 calc R . .
H15B H 0.7723 0.8944 -0.0771 0.142 Uiso 1 1 calc R . .
H15C H 0.8171 0.9621 -0.0152 0.142 Uiso 1 1 calc R . .
C9 C 0.3020(11) 0.8718(6) 0.0591(4) 0.086(3) Uani 1 1 d . . .
H9A H 0.2839 0.9123 0.0918 0.129 Uiso 1 1 calc R . .
H9B H 0.2076 0.8430 0.0320 0.129 Uiso 1 1 calc R . .
H9C H 0.3669 0.9008 0.0382 0.129 Uiso 1 1 calc R . .
C38 C 0.9106(12) 1.1728(6) 0.1103(4) 0.091(3) Uani 1 1 d . . .
H38A H 0.9509 1.1547 0.0756 0.136 Uiso 1 1 calc R . .
H38B H 0.9190 1.2333 0.1189 0.136 Uiso 1 1 calc R . .
H38C H 0.8061 1.1447 0.1029 0.136 Uiso 1 1 calc R . .
C7 C 0.4996(13) 0.5907(7) -0.2054(4) 0.105(4) Uani 1 1 d . . .
H7A H 0.5812 0.5622 -0.1985 0.158 Uiso 1 1 calc R . .
H7B H 0.5353 0.6419 -0.2168 0.158 Uiso 1 1 calc R . .
H7C H 0.4196 0.5539 -0.2369 0.158 Uiso 1 1 calc R . .
C1 C 0.0673(11) 0.5551(7) -0.1153(5) 0.099(3) Uani 1 1 d . . .
H1A H 0.0261 0.5272 -0.1568 0.148 Uiso 1 1 calc R . .
H1B H 0.0126 0.5979 -0.1024 0.148 Uiso 1 1 calc R . .
H1C H 0.0583 0.5140 -0.0919 0.148 Uiso 1 1 calc R . .
C28 C 0.8321(12) 1.1480(6) 0.3952(4) 0.090(3) Uani 1 1 d . . .
H28A H 0.7715 1.1489 0.4249 0.135 Uiso 1 1 calc R . .
H28B H 0.8935 1.2038 0.4012 0.135 Uiso 1 1 calc R . .
H28C H 0.8961 1.1082 0.3988 0.135 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
I1 Cu7 2.5644(10) 2_866 ?
I1 Cu7 2.5763(11) . ?
Cu3 N8 1.841(5) . ?
Cu3 N12 1.845(5) . ?
Cu3 Cu2 3.1844(14) . ?
Cu3 Cu1 3.2222(14) . ?
Cu1 N13 1.853(5) . ?
Cu1 N2 1.857(5) . ?
Cu1 Cu2 3.1794(13) . ?
Cu2 N7 1.849(6) . ?
Cu2 N3 1.857(6) . ?
Cu6 N14 1.841(5) . ?
Cu6 N10 1.848(5) . ?
Cu6 Cu4 3.1679(14) . ?
Cu6 Cu5 3.1707(14) . ?
Cu4 N15 1.858(5) . ?
Cu4 N4 1.860(5) . ?
Cu4 Cu5 3.2567(14) . ?
Cu5 N5 1.847(6) . ?
Cu5 N9 1.860(5) . ?
Cu7 N11 2.005(4) . ?
Cu7 Cu7 2.5543(15) 2_866 ?
Cu7 I1 2.5644(10) 2_866 ?
N11 C44 1.349(8) . ?
N11 C40 1.361(7) . ?
N15 C54 1.340(8) . ?
N15 N14 1.363(7) . ?
N13 C48 1.333(8) . ?
N13 N12 1.364(7) . ?
N4 C18 1.353(8) . ?
N4 N5 1.358(8) . ?
N2 C12 1.329(9) . ?
N2 N3 1.358(8) . ?
N3 C10 1.331(9) . ?
N9 C37 1.343(9) . ?
N9 N10 1.359(8) . ?
N10 C35 1.326(8) . ?
N12 C50 1.346(8) . ?
N14 C56 1.343(8) . ?
N7 C31 1.334(8) . ?
N7 N8 1.362(8) . ?
N8 C29 1.347(9) . ?
N6 C25 1.331(9) . ?
N6 C21 1.341(9) . ?
N5 C16 1.346(9) . ?
N1 C2 1.320(12) . ?
N1 C6 1.333(11) . ?
C20 C21 1.505(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C40 C41 1.392(7) . ?
C40 C39 1.494(9) . ?
C41 C42 1.376(8) . ?
C41 C46 1.516(8) . ?
C50 C49 1.376(9) . ?
C50 C51 1.508(10) . ?
C42 C43 1.392(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(8) . ?
C43 C52 1.516(9) . ?
C49 C48 1.383(9) . ?
C49 C46 1.510(8) . ?
C56 C55 1.405(9) . ?
C56 C57 1.469(10) . ?
C23 C24 1.367(10) . ?
C23 C22 1.394(10) . ?
C23 H23 0.9300 . ?
C48 C47 1.478(10) . ?
C55 C54 1.374(9) . ?
C55 C52 1.487(8) . ?
C29 C30 1.384(10) . ?
C29 C28 1.507(11) . ?
C21 C22 1.393(8) . ?
C12 C11 1.398(10) . ?
C12 C13 1.521(11) . ?
C54 C53 1.491(9) . ?
C44 C45 1.499(9) . ?
C18 C17 1.389(11) . ?
C18 C19 1.503(11) . ?
C10 C11 1.378(11) . ?
C10 C9 1.488(11) . ?
C37 C36 1.369(10) . ?
C37 C38 1.492(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C22 C27 1.501(11) . ?
C3 C4 1.375(11) . ?
C3 C2 1.415(10) . ?
C3 C8 1.526(12) . ?
C31 C30 1.398(10) . ?
C31 C32 1.495(10) . ?
C25 C24 1.399(8) . ?
C25 C26 1.502(10) . ?
C30 C27 1.514(9) . ?
C35 C36 1.381(10) . ?
C35 C34 1.500(11) . ?
C4 C5 1.395(11) . ?
C4 H4 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C16 C17 1.388(11) . ?
C16 C15 1.481(12) . ?
C6 C5 1.392(9) . ?
C6 C7 1.496(12) . ?
C24 C33 1.511(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 C8 1.495(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C36 C33 1.520(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C5 C14 1.496(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C14 C17 1.498(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C2 C1 1.518(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu7 I1 Cu7 59.59(3) 2_866 . ?
N8 Cu3 N12 175.6(3) . . ?
N8 Cu3 Cu2 60.42(18) . . ?
N12 Cu3 Cu2 119.33(17) . . ?
N8 Cu3 Cu1 119.92(18) . . ?
N12 Cu3 Cu1 59.98(17) . . ?
Cu2 Cu3 Cu1 59.50(3) . . ?
N13 Cu1 N2 174.5(3) . . ?
N13 Cu1 Cu2 119.25(16) . . ?
N2 Cu1 Cu2 60.97(17) . . ?
N13 Cu1 Cu3 59.65(16) . . ?
N2 Cu1 Cu3 120.53(17) . . ?
Cu2 Cu1 Cu3 59.66(3) . . ?
N7 Cu2 N3 177.9(3) . . ?
N7 Cu2 Cu1 121.21(16) . . ?
N3 Cu2 Cu1 60.27(16) . . ?
N7 Cu2 Cu3 60.37(16) . . ?
N3 Cu2 Cu3 121.05(17) . . ?
Cu1 Cu2 Cu3 60.84(3) . . ?
N14 Cu6 N10 174.7(3) . . ?
N14 Cu6 Cu4 60.65(16) . . ?
N10 Cu6 Cu4 121.85(17) . . ?
N14 Cu6 Cu5 121.91(17) . . ?
N10 Cu6 Cu5 60.09(17) . . ?
Cu4 Cu6 Cu5 61.83(3) . . ?
N15 Cu4 N4 174.4(3) . . ?
N15 Cu4 Cu6 60.94(16) . . ?
N4 Cu4 Cu6 118.25(18) . . ?
N15 Cu4 Cu5 119.56(16) . . ?
N4 Cu4 Cu5 59.15(17) . . ?
Cu6 Cu4 Cu5 59.13(3) . . ?
N5 Cu5 N9 177.6(3) . . ?
N5 Cu5 Cu6 117.91(18) . . ?
N9 Cu5 Cu6 61.35(17) . . ?
N5 Cu5 Cu4 58.96(18) . . ?
N9 Cu5 Cu4 120.38(17) . . ?
Cu6 Cu5 Cu4 59.04(3) . . ?
N11 Cu7 Cu7 174.70(16) . 2_866 ?
N11 Cu7 I1 122.76(14) . 2_866 ?
Cu7 Cu7 I1 60.44(4) 2_866 2_866 ?
N11 Cu7 I1 116.65(14) . . ?
Cu7 Cu7 I1 59.97(4) 2_866 . ?
I1 Cu7 I1 120.41(3) 2_866 . ?
C44 N11 C40 119.8(4) . . ?
C44 N11 Cu7 119.1(4) . . ?
C40 N11 Cu7 121.0(4) . . ?
C54 N15 N14 108.1(5) . . ?
C54 N15 Cu4 133.5(4) . . ?
N14 N15 Cu4 118.2(4) . . ?
C48 N13 N12 108.3(5) . . ?
C48 N13 Cu1 130.2(5) . . ?
N12 N13 Cu1 120.2(4) . . ?
C18 N4 N5 108.4(5) . . ?
C18 N4 Cu4 130.5(5) . . ?
N5 N4 Cu4 119.8(4) . . ?
C12 N2 N3 108.0(5) . . ?
C12 N2 Cu1 133.1(5) . . ?
N3 N2 Cu1 118.6(4) . . ?
C10 N3 N2 108.7(6) . . ?
C10 N3 Cu2 130.7(5) . . ?
N2 N3 Cu2 120.2(4) . . ?
C37 N9 N10 107.9(5) . . ?
C37 N9 Cu5 134.5(5) . . ?
N10 N9 Cu5 117.3(4) . . ?
C35 N10 N9 108.0(5) . . ?
C35 N10 Cu6 129.7(5) . . ?
N9 N10 Cu6 121.1(4) . . ?
C50 N12 N13 107.7(5) . . ?
C50 N12 Cu3 131.8(4) . . ?
N13 N12 Cu3 120.0(4) . . ?
C56 N14 N15 108.1(5) . . ?
C56 N14 Cu6 131.6(4) . . ?
N15 N14 Cu6 120.2(4) . . ?
C31 N7 N8 108.6(6) . . ?
C31 N7 Cu2 131.7(5) . . ?
N8 N7 Cu2 119.3(4) . . ?
C29 N8 N7 107.7(5) . . ?
C29 N8 Cu3 132.4(5) . . ?
N7 N8 Cu3 119.8(4) . . ?
C25 N6 C21 119.7(5) . . ?
C16 N5 N4 108.0(6) . . ?
C16 N5 Cu5 130.8(5) . . ?
N4 N5 Cu5 121.1(4) . . ?
C2 N1 C6 119.9(6) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C40 C41 120.6(5) . . ?
N11 C40 C39 116.2(4) . . ?
C41 C40 C39 123.2(5) . . ?
C42 C41 C40 118.5(5) . . ?
C42 C41 C46 120.9(5) . . ?
C40 C41 C46 120.6(5) . . ?
N12 C50 C49 109.3(6) . . ?
N12 C50 C51 121.5(6) . . ?
C49 C50 C51 129.2(6) . . ?
C41 C42 C43 121.5(5) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 117.1(5) . . ?
C44 C43 C52 122.2(5) . . ?
C42 C43 C52 120.7(5) . . ?
C50 C49 C48 105.3(5) . . ?
C50 C49 C46 127.1(6) . . ?
C48 C49 C46 127.6(6) . . ?
N14 C56 C55 109.0(5) . . ?
N14 C56 C57 120.9(6) . . ?
C55 C56 C57 130.0(6) . . ?
C24 C23 C22 122.6(6) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N13 C48 C49 109.3(5) . . ?
N13 C48 C47 121.6(6) . . ?
C49 C48 C47 129.1(6) . . ?
C54 C55 C56 104.5(5) . . ?
C54 C55 C52 127.5(6) . . ?
C56 C55 C52 127.6(6) . . ?
N8 C29 C30 109.8(6) . . ?
N8 C29 C28 120.7(6) . . ?
C30 C29 C28 129.6(7) . . ?
N6 C21 C22 122.6(6) . . ?
N6 C21 C20 116.7(6) . . ?
C22 C21 C20 120.6(7) . . ?
N2 C12 C11 109.3(6) . . ?
N2 C12 C13 121.9(7) . . ?
C11 C12 C13 128.8(7) . . ?
N15 C54 C55 110.2(5) . . ?
N15 C54 C53 121.3(6) . . ?
C55 C54 C53 128.5(6) . . ?
N11 C44 C43 122.4(5) . . ?
N11 C44 C45 116.3(5) . . ?
C43 C44 C45 121.2(6) . . ?
N4 C18 C17 109.0(6) . . ?
N4 C18 C19 120.7(7) . . ?
C17 C18 C19 130.2(6) . . ?
N3 C10 C11 109.4(6) . . ?
N3 C10 C9 122.0(7) . . ?
C11 C10 C9 128.5(7) . . ?
N9 C37 C36 109.3(6) . . ?
N9 C37 C38 122.0(7) . . ?
C36 C37 C38 128.6(7) . . ?
C49 C46 C41 113.5(5) . . ?
C49 C46 H46A 108.9 . . ?
C41 C46 H46A 108.9 . . ?
C49 C46 H46B 108.9 . . ?
C41 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C21 C22 C23 116.0(7) . . ?
C21 C22 C27 121.8(6) . . ?
C23 C22 C27 122.2(6) . . ?
C4 C3 C2 116.6(7) . . ?
C4 C3 C8 121.3(6) . . ?
C2 C3 C8 122.0(7) . . ?
N7 C31 C30 109.4(6) . . ?
N7 C31 C32 121.7(7) . . ?
C30 C31 C32 128.9(6) . . ?
N6 C25 C24 122.2(6) . . ?
N6 C25 C26 116.0(5) . . ?
C24 C25 C26 121.8(6) . . ?
C29 C30 C31 104.4(6) . . ?
C29 C30 C27 126.1(7) . . ?
C31 C30 C27 128.7(7) . . ?
N10 C35 C36 109.7(6) . . ?
N10 C35 C34 120.6(7) . . ?
C36 C35 C34 129.6(6) . . ?
C3 C4 C5 122.0(6) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C16 C17 109.6(7) . . ?
N5 C16 C15 121.9(7) . . ?
C17 C16 C15 128.4(7) . . ?
N1 C6 C5 123.0(7) . . ?
N1 C6 C7 115.5(7) . . ?
C5 C6 C7 121.5(8) . . ?
C23 C24 C25 116.9(6) . . ?
C23 C24 C33 122.4(6) . . ?
C25 C24 C33 120.7(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 C12 104.5(6) . . ?
C10 C11 C8 128.0(7) . . ?
C12 C11 C8 127.4(7) . . ?
C22 C27 C30 113.0(6) . . ?
C22 C27 H27A 109.0 . . ?
C30 C27 H27A 109.0 . . ?
C22 C27 H27B 109.0 . . ?
C30 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C37 C36 C35 105.0(6) . . ?
C37 C36 C33 128.8(7) . . ?
C35 C36 C33 126.1(7) . . ?
C55 C52 C43 113.8(5) . . ?
C55 C52 H52A 108.8 . . ?
C43 C52 H52A 108.8 . . ?
C55 C52 H52B 108.8 . . ?
C43 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C6 C5 C4 116.2(7) . . ?
C6 C5 C14 122.6(7) . . ?
C4 C5 C14 121.2(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C5 C14 C17 114.6(6) . . ?
C5 C14 H14A 108.6 . . ?
C17 C14 H14A 108.6 . . ?
C5 C14 H14B 108.6 . . ?
C17 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N1 C2 C3 122.3(7) . . ?
N1 C2 C1 117.1(7) . . ?
C3 C2 C1 120.6(8) . . ?
C24 C33 C36 115.0(6) . . ?
C24 C33 H33A 108.5 . . ?
C36 C33 H33A 108.5 . . ?
C24 C33 H33B 108.5 . . ?
C36 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C17 C18 105.0(6) . . ?
C16 C17 C14 128.0(7) . . ?
C18 C17 C14 126.8(7) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C8 C3 114.3(6) . . ?
C11 C8 H8A 108.7 . . ?
C3 C8 H8A 108.7 . . ?
C11 C8 H8B 108.7 . . ?
C3 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        70.10
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 949369'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_dimer-100K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H69 Cu7 I N15 O0'
_chemical_formula_weight         1535.95

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.0947(6)
_cell_length_b                   16.4229(16)
_cell_length_c                   23.0642(18)
_cell_angle_alpha                102.321(8)
_cell_angle_beta                 99.053(6)
_cell_angle_gamma                100.587(7)
_cell_volume                     3238.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10777
_cell_measurement_theta_min      2.7911
_cell_measurement_theta_max      29.4188

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            23282
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11390
_reflns_number_gt                9296
_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. 
;
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 0.500 0.000 216 35 ' '
2 0.127 0.503 0.587 34 2 ' '
3 0.339 0.403 0.699 27 2 ' '
4 0.312 0.213 0.658 7 0 ' '
5 0.666 0.594 0.304 28 2 ' '
6 0.688 0.787 0.342 7 0 ' '
7 0.875 0.495 0.414 31 2 ' '
_platon_squeeze_details          
;
;


_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)+(0.1300P)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         11390
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.18626(4) 1.10671(2) 0.060914(17) 0.02125(14) Uani 1 1 d . . .
Cu7 Cu 0.06220(8) 0.94576(4) 0.02056(3) 0.01572(18) Uani 1 1 d . . .
Cu1 Cu 0.71520(8) 0.54655(5) 0.18706(3) 0.01825(19) Uani 1 1 d . . .
Cu3 Cu 0.95015(8) 0.56275(5) 0.30963(3) 0.01866(19) Uani 1 1 d . . .
Cu2 Cu 0.82706(8) 0.72659(5) 0.28982(3) 0.01753(19) Uani 1 1 d . . .
Cu6 Cu 0.57331(8) 0.53240(5) 0.39246(3) 0.02022(19) Uani 1 1 d . . .
Cu5 Cu 0.48355(8) 0.70536(5) 0.36045(3) 0.01905(19) Uani 1 1 d . . .
Cu4 Cu 0.36814(8) 0.52434(5) 0.26592(3) 0.01903(19) Uani 1 1 d . . .
N8 N 0.9750(6) 0.7382(3) 0.3584(2) 0.0196(11) Uani 1 1 d . . .
N12 N 0.6973(5) 0.7187(3) 0.2176(2) 0.0172(10) Uani 1 1 d . . .
N7 N 0.5079(6) 0.4269(3) 0.3358(2) 0.0212(11) Uani 1 1 d . . .
N14 N 0.3395(6) 0.6948(3) 0.2914(2) 0.0185(11) Uani 1 1 d . . .
N2 N 0.1573(5) 0.8672(3) 0.0625(2) 0.0120(9) Uani 1 1 d . . .
N11 N 0.6293(6) 0.6368(3) 0.4491(2) 0.0201(11) Uani 1 1 d . . .
N9 N 1.0231(6) 0.6663(3) 0.3670(2) 0.0187(11) Uani 1 1 d . . .
N13 N 0.6543(5) 0.6428(3) 0.1723(2) 0.0162(10) Uani 1 1 d . . .
N10 N 0.6101(6) 0.7107(3) 0.4335(2) 0.0191(11) Uani 1 1 d . . .
N4 N 0.7887(6) 0.4514(3) 0.1979(2) 0.0191(11) Uani 1 1 d . . .
N5 N 0.8864(6) 0.4589(3) 0.2526(2) 0.0191(11) Uani 1 1 d . . .
N3 N 0.5661(6) 0.0368(3) 0.1674(2) 0.0196(11) Uani 1 1 d . . .
N6 N 0.4272(6) 0.4279(3) 0.2804(2) 0.0184(11) Uani 1 1 d . . .
N15 N 0.2895(5) 0.6150(3) 0.2508(2) 0.0164(10) Uani 1 1 d . . .
N1 N 1.2184(6) 0.9196(4) 0.6567(2) 0.0267(12) Uani 1 1 d . . .
C19 C 1.0344(8) 0.8959(4) 0.4066(3) 0.0297(15) Uani 1 1 d . . .
H19A H 1.1234 0.9311 0.3978 0.045 Uiso 1 1 calc R . .
H19B H 1.0215 0.9210 0.4475 0.045 Uiso 1 1 calc R . .
H19C H 0.9427 0.8937 0.3770 0.045 Uiso 1 1 calc R . .
C4 C 1.0081(8) 0.9107(5) 0.7092(3) 0.0357(17) Uani 1 1 d . . .
H4A H 1.0907 0.9469 0.7422 0.054 Uiso 1 1 calc R . .
H4B H 0.9655 0.8585 0.7205 0.054 Uiso 1 1 calc R . .
H4C H 0.9278 0.9418 0.7017 0.054 Uiso 1 1 calc R . .
C23 C 0.7952(8) 0.0455(4) 0.1249(3) 0.0247(14) Uani 1 1 d . . .
H23A H 0.8617 0.0234 0.1525 0.037 Uiso 1 1 calc R . .
H23B H 0.8578 0.0872 0.1089 0.037 Uiso 1 1 calc R . .
H23C H 0.7344 -0.0018 0.0913 0.037 Uiso 1 1 calc R . .
C49 C 0.6579(6) 0.7805(4) 0.1929(3) 0.0152(12) Uani 1 1 d . . .
C45 C 0.3664(6) 0.8039(3) 0.0895(2) 0.0119(11) Uani 1 1 d . . .
C10 C 1.1632(7) 0.7776(4) 0.4403(3) 0.0206(13) Uani 1 1 d . . .
C43 C 0.1428(6) 0.7795(4) 0.1340(2) 0.0137(11) Uani 1 1 d . . .
C6 C 1.0452(7) 0.8151(4) 0.5492(3) 0.0222(13) Uani 1 1 d . . .
H6 H 0.9864 0.7774 0.5124 0.027 Uiso 1 1 calc R . .
C40 C 0.3784(6) 0.8983(4) 0.0163(3) 0.0172(12) Uani 1 1 d . . .
H40A H 0.3028 0.9095 -0.0145 0.026 Uiso 1 1 calc R . .
H40B H 0.4396 0.8620 -0.0035 0.026 Uiso 1 1 calc R . .
H40C H 0.4454 0.9525 0.0407 0.026 Uiso 1 1 calc R . .
C41 C 0.2976(6) 0.8534(3) 0.0567(2) 0.0126(11) Uani 1 1 d . . .
C44 C 0.2865(6) 0.7663(3) 0.1283(2) 0.0126(11) Uani 1 1 d . . .
H44 H 0.3315 0.7317 0.1506 0.015 Uiso 1 1 calc R . .
C17 C 1.1363(7) 0.6902(4) 0.4165(3) 0.0205(13) Uani 1 1 d . . .
C13 C 0.7007(7) 0.6582(4) 0.5083(3) 0.0218(13) Uani 1 1 d . . .
C22 C 0.6892(7) 0.0887(4) 0.1592(3) 0.0192(13) Uani 1 1 d . . .
C26 C 0.4988(7) 0.1585(4) 0.2249(3) 0.0175(12) Uani 1 1 d . . .
C37 C 0.7750(7) 0.3743(4) 0.1625(3) 0.0186(12) Uani 1 1 d . . .
C55 C 0.1554(6) 0.7031(4) 0.2171(2) 0.0155(12) Uani 1 1 d . . .
C25 C 0.6239(7) 0.2098(4) 0.2152(3) 0.0188(13) Uani 1 1 d . . .
H25 H 0.6436 0.2698 0.2319 0.023 Uiso 1 1 calc R . .
C51 C 0.5899(6) 0.6596(4) 0.1216(3) 0.0165(12) Uani 1 1 d . . .
C11 C 0.7251(7) 0.7464(4) 0.5318(3) 0.0206(13) Uani 1 1 d . . .
C24 C 0.7226(7) 0.1771(4) 0.1819(3) 0.0180(12) Uani 1 1 d . . .
C28 C 0.8606(7) 0.2346(4) 0.1708(3) 0.0224(14) Uani 1 1 d . . .
H28A H 0.9548 0.2233 0.1925 0.027 Uiso 1 1 calc R . .
H28B H 0.8613 0.2204 0.1269 0.027 Uiso 1 1 calc R . .
C2 C 1.2816(7) 0.9033(4) 0.6080(3) 0.0221(13) Uani 1 1 d . . .
C32 C 0.3759(7) 0.3457(4) 0.2481(3) 0.0208(13) Uani 1 1 d . . .
C15 C 0.6713(8) 0.8681(4) 0.4795(3) 0.0274(14) Uani 1 1 d . . .
H15A H 0.7752 0.8968 0.4787 0.041 Uiso 1 1 calc R . .
H15B H 0.6386 0.8988 0.5147 0.041 Uiso 1 1 calc R . .
H15C H 0.6017 0.8675 0.4423 0.041 Uiso 1 1 calc R . .
C9 C 0.8077(7) 0.7969(4) 0.5940(3) 0.0242(14) Uani 1 1 d . . .
H9A H 0.7982 0.7597 0.6224 0.029 Uiso 1 1 calc R . .
H9B H 0.7580 0.8445 0.6072 0.029 Uiso 1 1 calc R . .
C48 C 0.6881(8) 0.8714(4) 0.2297(3) 0.0259(14) Uani 1 1 d . . .
H48A H 0.6612 0.8721 0.2693 0.039 Uiso 1 1 calc R . .
H48B H 0.6262 0.9031 0.2083 0.039 Uiso 1 1 calc R . .
H48C H 0.7966 0.8983 0.2355 0.039 Uiso 1 1 calc R . .
C56 C 0.1787(6) 0.6204(4) 0.2060(3) 0.0168(12) Uani 1 1 d . . .
C20 C 0.3340(7) 0.0085(4) 0.2046(3) 0.0229(13) Uani 1 1 d . . .
H20A H 0.2425 0.0170 0.1800 0.034 Uiso 1 1 calc R . .
H20B H 0.3240 0.0181 0.2470 0.034 Uiso 1 1 calc R . .
H20C H 0.3455 -0.0501 0.1899 0.034 Uiso 1 1 calc R . .
C35 C 0.9283(7) 0.3834(4) 0.2485(3) 0.0195(13) Uani 1 1 d . . .
C3 C 1.0702(7) 0.8874(4) 0.6526(3) 0.0242(14) Uani 1 1 d . . .
C7 C 0.9760(7) 0.8334(4) 0.5980(3) 0.0214(13) Uani 1 1 d . . .
C50 C 0.5904(6) 0.7471(4) 0.1319(3) 0.0155(12) Uani 1 1 d . . .
C33 C 0.2874(8) 0.3266(5) 0.1834(3) 0.0312(16) Uani 1 1 d . . .
H33A H 0.1797 0.3267 0.1837 0.047 Uiso 1 1 calc R . .
H33B H 0.2953 0.2703 0.1609 0.047 Uiso 1 1 calc R . .
H33C H 0.3298 0.3705 0.1640 0.047 Uiso 1 1 calc R . .
C8 C 1.2716(7) 0.8314(5) 0.4974(3) 0.0264(15) Uani 1 1 d . . .
H8A H 1.3189 0.8864 0.4898 0.032 Uiso 1 1 calc R . .
H8B H 1.3543 0.8018 0.5070 0.032 Uiso 1 1 calc R . .
C36 C 0.8621(7) 0.3286(4) 0.1916(3) 0.0191(13) Uani 1 1 d . . .
C31 C 0.5060(7) 0.3455(4) 0.3366(3) 0.0195(13) Uani 1 1 d . . .
C39 C -0.0720(7) 0.8509(4) 0.1064(3) 0.0226(14) Uani 1 1 d . . .
H39A H -0.0597 0.8984 0.1420 0.034 Uiso 1 1 calc R . .
H39B H -0.1410 0.8003 0.1109 0.034 Uiso 1 1 calc R . .
H39C H -0.1151 0.8668 0.0698 0.034 Uiso 1 1 calc R . .
C27 C 0.3902(7) 0.1952(4) 0.2630(3) 0.0217(13) Uani 1 1 d . . .
H27A H 0.2840 0.1728 0.2396 0.026 Uiso 1 1 calc R . .
H27B H 0.3976 0.1739 0.3002 0.026 Uiso 1 1 calc R . .
C54 C 0.2597(7) 0.7475(4) 0.2711(3) 0.0161(12) Uani 1 1 d . . .
C14 C 0.6690(6) 0.7782(4) 0.4835(3) 0.0172(12) Uani 1 1 d . . .
C29 C 0.4200(7) 0.2902(4) 0.2811(3) 0.0196(13) Uani 1 1 d . . .
C47 C 0.0572(7) 0.7408(4) 0.1767(3) 0.0188(13) Uani 1 1 d . . .
H47A H 0.0188 0.7857 0.2020 0.023 Uiso 1 1 calc R . .
H47B H -0.0322 0.6957 0.1526 0.023 Uiso 1 1 calc R . .
C46 C 0.5279(6) 0.7930(4) 0.0868(3) 0.0161(12) Uani 1 1 d . . .
H46A H 0.5287 0.7606 0.0454 0.019 Uiso 1 1 calc R . .
H46B H 0.5962 0.8502 0.0944 0.019 Uiso 1 1 calc R . .
C18 C 1.0585(7) 0.8052(4) 0.4027(3) 0.0190(13) Uani 1 1 d . . .
C5 C 1.1987(6) 0.8501(4) 0.5523(3) 0.0204(13) Uani 1 1 d . . .
C53 C 0.2932(8) 0.8402(4) 0.3028(3) 0.0249(14) Uani 1 1 d . . .
H53A H 0.3314 0.8476 0.3462 0.037 Uiso 1 1 calc R . .
H53B H 0.1995 0.8615 0.2971 0.037 Uiso 1 1 calc R . .
H53C H 0.3707 0.8723 0.2860 0.037 Uiso 1 1 calc R . .
C34 C 1.0255(8) 0.3684(4) 0.3020(3) 0.0278(15) Uani 1 1 d . . .
H34A H 1.0781 0.4234 0.3302 0.042 Uiso 1 1 calc R . .
H34B H 1.1012 0.3374 0.2884 0.042 Uiso 1 1 calc R . .
H34C H 0.9610 0.3344 0.3226 0.042 Uiso 1 1 calc R . .
C52 C 0.5250(8) 0.5898(4) 0.0641(3) 0.0298(15) Uani 1 1 d . . .
H52A H 0.5980 0.5905 0.0371 0.045 Uiso 1 1 calc R . .
H52B H 0.4288 0.5993 0.0439 0.045 Uiso 1 1 calc R . .
H52C H 0.5059 0.5342 0.0741 0.045 Uiso 1 1 calc R . .
C30 C 0.5901(8) 0.3223(5) 0.3895(3) 0.0304(15) Uani 1 1 d . . .
H30A H 0.6496 0.3745 0.4192 0.046 Uiso 1 1 calc R . .
H30B H 0.6591 0.2865 0.3757 0.046 Uiso 1 1 calc R . .
H30C H 0.5168 0.2907 0.4082 0.046 Uiso 1 1 calc R . .
C12 C 0.7406(8) 0.5914(5) 0.5395(3) 0.0329(16) Uani 1 1 d . . .
H12A H 0.6892 0.5344 0.5139 0.049 Uiso 1 1 calc R . .
H12B H 0.7073 0.5994 0.5784 0.049 Uiso 1 1 calc R . .
H12C H 0.8515 0.5966 0.5468 0.049 Uiso 1 1 calc R . .
C38 C 0.6714(8) 0.3456(5) 0.1010(3) 0.0322(16) Uani 1 1 d . . .
H38A H 0.5893 0.2973 0.1002 0.048 Uiso 1 1 calc R . .
H38B H 0.7302 0.3280 0.0703 0.048 Uiso 1 1 calc R . .
H38C H 0.6272 0.3930 0.0924 0.048 Uiso 1 1 calc R . .
C16 C 1.2100(8) 0.6265(4) 0.4395(3) 0.0281(15) Uani 1 1 d . . .
H16A H 1.1520 0.6035 0.4670 0.042 Uiso 1 1 calc R . .
H16B H 1.3148 0.6542 0.4613 0.042 Uiso 1 1 calc R . .
H16C H 1.2119 0.5799 0.4053 0.042 Uiso 1 1 calc R . .
C1 C 1.4493(7) 0.9429(5) 0.6167(3) 0.0338(16) Uani 1 1 d . . .
H1A H 1.4631 0.9830 0.5910 0.051 Uiso 1 1 calc R . .
H1B H 1.5043 0.8978 0.6055 0.051 Uiso 1 1 calc R . .
H1C H 1.4895 0.9736 0.6593 0.051 Uiso 1 1 calc R . .
C21 C 0.4723(7) 0.0707(4) 0.1996(3) 0.0190(13) Uani 1 1 d . . .
C57 C 0.1073(7) 0.5450(4) 0.1545(3) 0.0216(13) Uani 1 1 d . . .
H57A H 0.1728 0.5410 0.1245 0.032 Uiso 1 1 calc R . .
H57B H 0.0070 0.5512 0.1356 0.032 Uiso 1 1 calc R . .
H57C H 0.0950 0.4930 0.1693 0.032 Uiso 1 1 calc R . .
C42 C 0.0809(6) 0.8312(3) 0.1011(2) 0.0115(11) 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
I1 Cu7 2.5762(8) 2_575 ?
I1 Cu7 2.5787(9) . ?
Cu7 N2 2.006(4) . ?
Cu7 Cu7 2.5451(13) 2_575 ?
Cu7 I1 2.5762(8) 2_575 ?
Cu1 N13 1.847(5) . ?
Cu1 N4 1.857(5) . ?
Cu3 N5 1.847(5) . ?
Cu3 N9 1.853(5) . ?
Cu2 N12 1.849(5) . ?
Cu2 N8 1.859(5) . ?
Cu6 N11 1.850(5) . ?
Cu6 N7 1.863(5) . ?
Cu5 N14 1.851(5) . ?
Cu5 N10 1.860(5) . ?
Cu4 N15 1.839(5) . ?
Cu4 N6 1.841(5) . ?
N8 C18 1.342(8) . ?
N8 N9 1.374(7) . ?
N12 C49 1.341(7) . ?
N12 N13 1.391(7) . ?
N7 C31 1.338(8) . ?
N7 N6 1.376(7) . ?
N14 C54 1.339(7) . ?
N14 N15 1.388(7) . ?
N2 C41 1.357(7) . ?
N2 C42 1.377(7) . ?
N11 C13 1.357(8) . ?
N11 N10 1.371(7) . ?
N9 C17 1.343(8) . ?
N13 C51 1.330(7) . ?
N10 C14 1.374(8) . ?
N4 C37 1.325(8) . ?
N4 N5 1.391(7) . ?
N5 C35 1.352(7) . ?
N3 C21 1.337(8) . ?
N3 C22 1.341(8) . ?
N6 C32 1.352(8) . ?
N15 C56 1.354(7) . ?
N1 C3 1.335(8) . ?
N1 C2 1.339(8) . ?
C19 C18 1.531(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 C3 1.505(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C23 C22 1.519(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C49 C50 1.390(8) . ?
C49 C48 1.504(8) . ?
C45 C41 1.387(8) . ?
C45 C44 1.408(7) . ?
C45 C46 1.521(7) . ?
C10 C17 1.384(9) . ?
C10 C18 1.390(8) . ?
C10 C8 1.504(9) . ?
C43 C44 1.386(7) . ?
C43 C42 1.389(8) . ?
C43 C47 1.518(7) . ?
C6 C7 1.379(8) . ?
C6 C5 1.393(8) . ?
C6 H6 0.9500 . ?
C40 C41 1.503(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 H44 0.9500 . ?
C17 C16 1.486(9) . ?
C13 C11 1.395(9) . ?
C13 C12 1.503(9) . ?
C22 C24 1.392(8) . ?
C26 C25 1.364(8) . ?
C26 C21 1.395(8) . ?
C26 C27 1.541(8) . ?
C37 C36 1.382(8) . ?
C37 C38 1.501(9) . ?
C55 C56 1.389(8) . ?
C55 C54 1.403(8) . ?
C55 C47 1.494(8) . ?
C25 C24 1.379(8) . ?
C25 H25 0.9500 . ?
C51 C50 1.405(8) . ?
C51 C52 1.508(9) . ?
C11 C14 1.394(8) . ?
C11 C9 1.496(8) . ?
C24 C28 1.518(8) . ?
C28 C36 1.512(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C2 C5 1.398(8) . ?
C2 C1 1.508(9) . ?
C32 C29 1.379(8) . ?
C32 C33 1.517(9) . ?
C15 C14 1.495(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 C7 1.519(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C56 C57 1.484(8) . ?
C20 C21 1.504(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C35 C36 1.394(9) . ?
C35 C34 1.494(9) . ?
C3 C7 1.418(9) . ?
C50 C46 1.510(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C8 C5 1.520(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C31 C29 1.415(9) . ?
C31 C30 1.493(9) . ?
C39 C42 1.502(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C27 C29 1.488(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C54 C53 1.493(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

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
Cu7 I1 Cu7 59.17(3) 2_575 . ?
N2 Cu7 Cu7 173.36(13) . 2_575 ?
N2 Cu7 I1 122.78(14) . 2_575 ?
Cu7 Cu7 I1 60.46(3) 2_575 2_575 ?
N2 Cu7 I1 116.07(14) . . ?
Cu7 Cu7 I1 60.36(3) 2_575 . ?
I1 Cu7 I1 120.83(3) 2_575 . ?
N13 Cu1 N4 175.1(2) . . ?
N5 Cu3 N9 177.4(2) . . ?
N12 Cu2 N8 173.7(2) . . ?
N11 Cu6 N7 177.4(2) . . ?
N14 Cu5 N10 173.5(2) . . ?
N15 Cu4 N6 174.3(2) . . ?
C18 N8 N9 108.1(5) . . ?
C18 N8 Cu2 133.9(4) . . ?
N9 N8 Cu2 117.9(4) . . ?
C49 N12 N13 107.4(4) . . ?
C49 N12 Cu2 130.1(4) . . ?
N13 N12 Cu2 120.8(4) . . ?
C31 N7 N6 108.3(5) . . ?
C31 N7 Cu6 135.7(4) . . ?
N6 N7 Cu6 115.6(4) . . ?
C54 N14 N15 107.7(5) . . ?
C54 N14 Cu5 134.4(4) . . ?
N15 N14 Cu5 117.8(4) . . ?
C41 N2 C42 119.8(4) . . ?
C41 N2 Cu7 121.9(4) . . ?
C42 N2 Cu7 118.2(3) . . ?
C13 N11 N10 107.7(5) . . ?
C13 N11 Cu6 130.8(4) . . ?
N10 N11 Cu6 121.4(4) . . ?
C17 N9 N8 107.8(5) . . ?
C17 N9 Cu3 131.0(4) . . ?
N8 N9 Cu3 120.7(4) . . ?
C51 N13 N12 108.1(4) . . ?
C51 N13 Cu1 131.8(4) . . ?
N12 N13 Cu1 119.4(4) . . ?
N11 N10 C14 108.6(4) . . ?
N11 N10 Cu5 120.0(4) . . ?
C14 N10 Cu5 130.1(4) . . ?
C37 N4 N5 108.5(5) . . ?
C37 N4 Cu1 133.6(4) . . ?
N5 N4 Cu1 117.8(4) . . ?
C35 N5 N4 106.5(5) . . ?
C35 N5 Cu3 132.7(4) . . ?
N4 N5 Cu3 120.4(4) . . ?
C21 N3 C22 119.0(5) . . ?
C32 N6 N7 107.0(5) . . ?
C32 N6 Cu4 129.1(4) . . ?
N7 N6 Cu4 122.2(4) . . ?
C56 N15 N14 107.9(4) . . ?
C56 N15 Cu4 132.0(4) . . ?
N14 N15 Cu4 120.0(4) . . ?
C3 N1 C2 120.2(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N12 C49 C50 110.3(5) . . ?
N12 C49 C48 121.4(5) . . ?
C50 C49 C48 128.3(5) . . ?
C41 C45 C44 118.7(5) . . ?
C41 C45 C46 121.6(5) . . ?
C44 C45 C46 119.6(5) . . ?
C17 C10 C18 105.1(5) . . ?
C17 C10 C8 128.3(6) . . ?
C18 C10 C8 126.4(6) . . ?
C44 C43 C42 118.2(5) . . ?
C44 C43 C47 120.9(5) . . ?
C42 C43 C47 120.8(5) . . ?
C7 C6 C5 122.0(6) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 C45 121.1(5) . . ?
N2 C41 C40 117.1(5) . . ?
C45 C41 C40 121.7(5) . . ?
C43 C44 C45 120.5(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
N9 C17 C10 109.6(5) . . ?
N9 C17 C16 121.3(6) . . ?
C10 C17 C16 129.0(6) . . ?
N11 C13 C11 109.8(5) . . ?
N11 C13 C12 121.1(6) . . ?
C11 C13 C12 129.1(6) . . ?
N3 C22 C24 122.8(5) . . ?
N3 C22 C23 116.3(5) . . ?
C24 C22 C23 120.9(6) . . ?
C25 C26 C21 117.7(5) . . ?
C25 C26 C27 121.8(5) . . ?
C21 C26 C27 120.5(5) . . ?
N4 C37 C36 110.4(5) . . ?
N4 C37 C38 121.1(5) . . ?
C36 C37 C38 128.5(6) . . ?
C56 C55 C54 104.9(5) . . ?
C56 C55 C47 128.1(5) . . ?
C54 C55 C47 126.5(5) . . ?
C26 C25 C24 122.0(6) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
N13 C51 C50 110.0(5) . . ?
N13 C51 C52 121.5(5) . . ?
C50 C51 C52 128.6(5) . . ?
C14 C11 C13 105.6(5) . . ?
C14 C11 C9 127.1(6) . . ?
C13 C11 C9 127.1(6) . . ?
C25 C24 C22 116.5(5) . . ?
C25 C24 C28 121.6(5) . . ?
C22 C24 C28 121.8(5) . . ?
C36 C28 C24 112.7(5) . . ?
C36 C28 H28A 109.0 . . ?
C24 C28 H28A 109.0 . . ?
C36 C28 H28B 109.0 . . ?
C24 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N1 C2 C5 122.2(6) . . ?
N1 C2 C1 116.5(5) . . ?
C5 C2 C1 121.3(5) . . ?
N6 C32 C29 111.3(5) . . ?
N6 C32 C33 119.1(5) . . ?
C29 C32 C33 129.6(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C9 C7 113.5(5) . . ?
C11 C9 H9A 108.9 . . ?
C7 C9 H9A 108.9 . . ?
C11 C9 H9B 108.9 . . ?
C7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N15 C56 C55 109.5(5) . . ?
N15 C56 C57 120.1(5) . . ?
C55 C56 C57 130.4(5) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C35 C36 109.9(5) . . ?
N5 C35 C34 119.9(6) . . ?
C36 C35 C34 130.2(5) . . ?
N1 C3 C7 121.9(5) . . ?
N1 C3 C4 116.6(6) . . ?
C7 C3 C4 121.5(6) . . ?
C6 C7 C3 116.7(6) . . ?
C6 C7 C9 121.9(5) . . ?
C3 C7 C9 121.4(5) . . ?
C49 C50 C51 104.3(5) . . ?
C49 C50 C46 128.4(5) . . ?
C51 C50 C46 127.3(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C8 C5 114.7(5) . . ?
C10 C8 H8A 108.6 . . ?
C5 C8 H8A 108.6 . . ?
C10 C8 H8B 108.6 . . ?
C5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C37 C36 C35 104.7(5) . . ?
C37 C36 C28 126.9(6) . . ?
C35 C36 C28 127.4(5) . . ?
N7 C31 C29 110.0(5) . . ?
N7 C31 C30 121.9(6) . . ?
C29 C31 C30 128.1(5) . . ?
C42 C39 H39A 109.5 . . ?
C42 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C42 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C27 C26 115.1(5) . . ?
C29 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C29 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
N14 C54 C55 109.9(5) . . ?
N14 C54 C53 121.0(5) . . ?
C55 C54 C53 129.0(5) . . ?
N10 C14 C11 108.4(5) . . ?
N10 C14 C15 120.8(5) . . ?
C11 C14 C15 130.7(6) . . ?
C32 C29 C31 103.4(5) . . ?
C32 C29 C27 129.2(6) . . ?
C31 C29 C27 127.4(6) . . ?
C55 C47 C43 112.3(4) . . ?
C55 C47 H47A 109.1 . . ?
C43 C47 H47A 109.1 . . ?
C55 C47 H47B 109.1 . . ?
C43 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C50 C46 C45 113.7(4) . . ?
C50 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C50 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N8 C18 C10 109.4(5) . . ?
N8 C18 C19 121.7(5) . . ?
C10 C18 C19 128.9(6) . . ?
C6 C5 C2 116.9(5) . . ?
C6 C5 C8 121.2(5) . . ?
C2 C5 C8 121.9(5) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C21 C26 121.9(6) . . ?
N3 C21 C20 115.6(5) . . ?
C26 C21 C20 122.5(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N2 C42 C43 121.6(4) . . ?
N2 C42 C39 116.9(5) . . ?
C43 C42 C39 121.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu7 I1 Cu7 N2 -173.66(14) 2_575 . . . ?
Cu7 I1 Cu7 I1 0.0 2_575 . . 2_575 ?
N12 Cu2 N8 C18 80(2) . . . . ?
N12 Cu2 N8 N9 -95(2) . . . . ?
N8 Cu2 N12 C49 -74(2) . . . . ?
N8 Cu2 N12 N13 89(2) . . . . ?
N11 Cu6 N7 C31 -98(5) . . . . ?
N11 Cu6 N7 N6 74(5) . . . . ?
N10 Cu5 N14 C54 95(2) . . . . ?
N10 Cu5 N14 N15 -81(2) . . . . ?
Cu7 Cu7 N2 C41 -126.0(11) 2_575 . . . ?
I1 Cu7 N2 C41 116.5(4) 2_575 . . . ?
I1 Cu7 N2 C41 -69.9(4) . . . . ?
Cu7 Cu7 N2 C42 49.7(14) 2_575 . . . ?
I1 Cu7 N2 C42 -67.8(4) 2_575 . . . ?
I1 Cu7 N2 C42 105.8(4) . . . . ?
N7 Cu6 N11 C13 103(5) . . . . ?
N7 Cu6 N11 N10 -82(5) . . . . ?
C18 N8 N9 C17 -0.2(6) . . . . ?
Cu2 N8 N9 C17 175.9(4) . . . . ?
C18 N8 N9 Cu3 -172.7(4) . . . . ?
Cu2 N8 N9 Cu3 3.4(6) . . . . ?
N5 Cu3 N9 C17 -39(5) . . . . ?
N5 Cu3 N9 N8 132(5) . . . . ?
C49 N12 N13 C51 -0.3(6) . . . . ?
Cu2 N12 N13 C51 -166.7(4) . . . . ?
C49 N12 N13 Cu1 171.5(4) . . . . ?
Cu2 N12 N13 Cu1 5.0(6) . . . . ?
N4 Cu1 N13 C51 66(3) . . . . ?
N4 Cu1 N13 N12 -104(3) . . . . ?
C13 N11 N10 C14 -0.5(6) . . . . ?
Cu6 N11 N10 C14 -176.7(4) . . . . ?
C13 N11 N10 Cu5 -168.2(4) . . . . ?
Cu6 N11 N10 Cu5 15.6(6) . . . . ?
N14 Cu5 N10 N11 67(2) . . . . ?
N14 Cu5 N10 C14 -98(2) . . . . ?
N13 Cu1 N4 C37 -75(3) . . . . ?
N13 Cu1 N4 N5 101(3) . . . . ?
C37 N4 N5 C35 -0.7(6) . . . . ?
Cu1 N4 N5 C35 -177.7(4) . . . . ?
C37 N4 N5 Cu3 172.8(4) . . . . ?
Cu1 N4 N5 Cu3 -4.2(5) . . . . ?
N9 Cu3 N5 C35 42(5) . . . . ?
N9 Cu3 N5 N4 -129(5) . . . . ?
C31 N7 N6 C32 0.4(6) . . . . ?
Cu6 N7 N6 C32 -173.6(4) . . . . ?
C31 N7 N6 Cu4 167.1(4) . . . . ?
Cu6 N7 N6 Cu4 -6.9(6) . . . . ?
N15 Cu4 N6 C32 51(2) . . . . ?
N15 Cu4 N6 N7 -112(2) . . . . ?
C54 N14 N15 C56 -0.2(6) . . . . ?
Cu5 N14 N15 C56 176.3(3) . . . . ?
C54 N14 N15 Cu4 -177.2(4) . . . . ?
Cu5 N14 N15 Cu4 -0.8(5) . . . . ?
N6 Cu4 N15 C56 -52(2) . . . . ?
N6 Cu4 N15 N14 124(2) . . . . ?
N13 N12 C49 C50 -0.3(6) . . . . ?
Cu2 N12 C49 C50 164.4(4) . . . . ?
N13 N12 C49 C48 179.9(5) . . . . ?
Cu2 N12 C49 C48 -15.3(8) . . . . ?
C42 N2 C41 C45 -0.4(8) . . . . ?
Cu7 N2 C41 C45 175.2(4) . . . . ?
C42 N2 C41 C40 -176.9(5) . . . . ?
Cu7 N2 C41 C40 -1.3(7) . . . . ?
C44 C45 C41 N2 1.3(8) . . . . ?
C46 C45 C41 N2 -175.7(5) . . . . ?
C44 C45 C41 C40 177.6(5) . . . . ?
C46 C45 C41 C40 0.6(8) . . . . ?
C42 C43 C44 C45 -0.6(8) . . . . ?
C47 C43 C44 C45 -178.7(5) . . . . ?
C41 C45 C44 C43 -0.8(8) . . . . ?
C46 C45 C44 C43 176.3(5) . . . . ?
N8 N9 C17 C10 -0.2(6) . . . . ?
Cu3 N9 C17 C10 171.2(4) . . . . ?
N8 N9 C17 C16 177.9(5) . . . . ?
Cu3 N9 C17 C16 -10.7(8) . . . . ?
C18 C10 C17 N9 0.6(6) . . . . ?
C8 C10 C17 N9 175.7(5) . . . . ?
C18 C10 C17 C16 -177.3(6) . . . . ?
C8 C10 C17 C16 -2.3(10) . . . . ?
N10 N11 C13 C11 1.3(7) . . . . ?
Cu6 N11 C13 C11 177.1(4) . . . . ?
N10 N11 C13 C12 -179.2(5) . . . . ?
Cu6 N11 C13 C12 -3.5(9) . . . . ?
C21 N3 C22 C24 -1.3(9) . . . . ?
C21 N3 C22 C23 177.0(5) . . . . ?
N5 N4 C37 C36 -0.4(7) . . . . ?
Cu1 N4 C37 C36 175.9(4) . . . . ?
N5 N4 C37 C38 177.6(5) . . . . ?
Cu1 N4 C37 C38 -6.1(9) . . . . ?
C21 C26 C25 C24 -0.4(9) . . . . ?
C27 C26 C25 C24 179.0(6) . . . . ?
N12 N13 C51 C50 0.7(6) . . . . ?
Cu1 N13 C51 C50 -169.5(4) . . . . ?
N12 N13 C51 C52 -177.6(5) . . . . ?
Cu1 N13 C51 C52 12.1(8) . . . . ?
N11 C13 C11 C14 -1.7(7) . . . . ?
C12 C13 C11 C14 179.0(6) . . . . ?
N11 C13 C11 C9 -176.3(5) . . . . ?
C12 C13 C11 C9 4.3(10) . . . . ?
C26 C25 C24 C22 -0.7(9) . . . . ?
C26 C25 C24 C28 179.4(6) . . . . ?
N3 C22 C24 C25 1.6(9) . . . . ?
C23 C22 C24 C25 -176.6(5) . . . . ?
N3 C22 C24 C28 -178.5(5) . . . . ?
C23 C22 C24 C28 3.3(9) . . . . ?
C25 C24 C28 C36 -8.5(8) . . . . ?
C22 C24 C28 C36 171.6(5) . . . . ?
C3 N1 C2 C5 -2.7(9) . . . . ?
C3 N1 C2 C1 179.5(6) . . . . ?
N7 N6 C32 C29 0.4(6) . . . . ?
Cu4 N6 C32 C29 -165.0(4) . . . . ?
N7 N6 C32 C33 -177.6(5) . . . . ?
Cu4 N6 C32 C33 16.9(8) . . . . ?
C14 C11 C9 C7 -80.4(7) . . . . ?
C13 C11 C9 C7 93.1(7) . . . . ?
N14 N15 C56 C55 -0.1(6) . . . . ?
Cu4 N15 C56 C55 176.4(4) . . . . ?
N14 N15 C56 C57 177.7(5) . . . . ?
Cu4 N15 C56 C57 -5.7(8) . . . . ?
C54 C55 C56 N15 0.4(6) . . . . ?
C47 C55 C56 N15 172.8(5) . . . . ?
C54 C55 C56 C57 -177.2(6) . . . . ?
C47 C55 C56 C57 -4.8(10) . . . . ?
N4 N5 C35 C36 1.5(6) . . . . ?
Cu3 N5 C35 C36 -170.8(4) . . . . ?
N4 N5 C35 C34 -175.8(5) . . . . ?
Cu3 N5 C35 C34 11.9(8) . . . . ?
C2 N1 C3 C7 2.1(10) . . . . ?
C2 N1 C3 C4 -178.6(6) . . . . ?
C5 C6 C7 C3 -2.3(9) . . . . ?
C5 C6 C7 C9 178.4(6) . . . . ?
N1 C3 C7 C6 0.4(9) . . . . ?
C4 C3 C7 C6 -178.9(6) . . . . ?
N1 C3 C7 C9 179.6(6) . . . . ?
C4 C3 C7 C9 0.3(10) . . . . ?
C11 C9 C7 C6 -4.7(9) . . . . ?
C11 C9 C7 C3 176.1(6) . . . . ?
N12 C49 C50 C51 0.8(6) . . . . ?
C48 C49 C50 C51 -179.5(6) . . . . ?
N12 C49 C50 C46 179.5(5) . . . . ?
C48 C49 C50 C46 -0.8(9) . . . . ?
N13 C51 C50 C49 -0.9(6) . . . . ?
C52 C51 C50 C49 177.3(6) . . . . ?
N13 C51 C50 C46 -179.7(5) . . . . ?
C52 C51 C50 C46 -1.4(9) . . . . ?
C17 C10 C8 C5 -96.7(7) . . . . ?
C18 C10 C8 C5 77.3(8) . . . . ?
N4 C37 C36 C35 1.3(7) . . . . ?
C38 C37 C36 C35 -176.5(6) . . . . ?
N4 C37 C36 C28 170.6(5) . . . . ?
C38 C37 C36 C28 -7.1(10) . . . . ?
N5 C35 C36 C37 -1.7(6) . . . . ?
C34 C35 C36 C37 175.2(6) . . . . ?
N5 C35 C36 C28 -171.0(5) . . . . ?
C34 C35 C36 C28 5.9(10) . . . . ?
C24 C28 C36 C37 -76.6(7) . . . . ?
C24 C28 C36 C35 90.4(7) . . . . ?
N6 N7 C31 C29 -1.1(6) . . . . ?
Cu6 N7 C31 C29 171.2(4) . . . . ?
N6 N7 C31 C30 177.0(5) . . . . ?
Cu6 N7 C31 C30 -10.7(9) . . . . ?
C25 C26 C27 C29 7.8(9) . . . . ?
C21 C26 C27 C29 -172.9(5) . . . . ?
N15 N14 C54 C55 0.4(6) . . . . ?
Cu5 N14 C54 C55 -175.2(4) . . . . ?
N15 N14 C54 C53 -176.2(5) . . . . ?
Cu5 N14 C54 C53 8.2(8) . . . . ?
C56 C55 C54 N14 -0.5(6) . . . . ?
C47 C55 C54 N14 -173.1(5) . . . . ?
C56 C55 C54 C53 175.8(6) . . . . ?
C47 C55 C54 C53 3.2(9) . . . . ?
N11 N10 C14 C11 -0.6(6) . . . . ?
Cu5 N10 C14 C11 165.5(4) . . . . ?
N11 N10 C14 C15 176.9(5) . . . . ?
Cu5 N10 C14 C15 -17.0(8) . . . . ?
C13 C11 C14 N10 1.3(6) . . . . ?
C9 C11 C14 N10 176.0(5) . . . . ?
C13 C11 C14 C15 -175.8(6) . . . . ?
C9 C11 C14 C15 -1.2(10) . . . . ?
N6 C32 C29 C31 -1.0(6) . . . . ?
C33 C32 C29 C31 176.7(6) . . . . ?
N6 C32 C29 C27 -179.3(5) . . . . ?
C33 C32 C29 C27 -1.5(10) . . . . ?
N7 C31 C29 C32 1.3(6) . . . . ?
C30 C31 C29 C32 -176.6(6) . . . . ?
N7 C31 C29 C27 179.6(5) . . . . ?
C30 C31 C29 C27 1.6(10) . . . . ?
C26 C27 C29 C32 81.5(8) . . . . ?
C26 C27 C29 C31 -96.3(7) . . . . ?
C56 C55 C47 C43 -88.9(7) . . . . ?
C54 C55 C47 C43 82.0(7) . . . . ?
C44 C43 C47 C55 10.1(8) . . . . ?
C42 C43 C47 C55 -168.0(5) . . . . ?
C49 C50 C46 C45 -82.5(7) . . . . ?
C51 C50 C46 C45 95.9(6) . . . . ?
C41 C45 C46 C50 172.1(5) . . . . ?
C44 C45 C46 C50 -4.9(8) . . . . ?
N9 N8 C18 C10 0.6(6) . . . . ?
Cu2 N8 C18 C10 -174.6(4) . . . . ?
N9 N8 C18 C19 179.9(5) . . . . ?
Cu2 N8 C18 C19 4.7(9) . . . . ?
C17 C10 C18 N8 -0.8(6) . . . . ?
C8 C10 C18 N8 -175.9(5) . . . . ?
C17 C10 C18 C19 -180.0(6) . . . . ?
C8 C10 C18 C19 4.8(10) . . . . ?
C7 C6 C5 C2 1.8(9) . . . . ?
C7 C6 C5 C8 -178.0(6) . . . . ?
N1 C2 C5 C6 0.8(9) . . . . ?
C1 C2 C5 C6 178.5(6) . . . . ?
N1 C2 C5 C8 -179.4(6) . . . . ?
C1 C2 C5 C8 -1.7(10) . . . . ?
C10 C8 C5 C6 3.6(9) . . . . ?
C10 C8 C5 C2 -176.2(6) . . . . ?
C22 N3 C21 C26 0.0(8) . . . . ?
C22 N3 C21 C20 177.8(5) . . . . ?
C25 C26 C21 N3 0.8(9) . . . . ?
C27 C26 C21 N3 -178.6(5) . . . . ?
C25 C26 C21 C20 -176.9(5) . . . . ?
C27 C26 C21 C20 3.7(9) . . . . ?
C41 N2 C42 C43 -1.0(8) . . . . ?
Cu7 N2 C42 C43 -176.8(4) . . . . ?
C41 N2 C42 C39 178.5(5) . . . . ?
Cu7 N2 C42 C39 2.7(7) . . . . ?
C44 C43 C42 N2 1.5(8) . . . . ?
C47 C43 C42 N2 179.6(5) . . . . ?
C44 C43 C42 C39 -178.0(5) . . . . ?
C47 C43 C42 C39 0.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.940
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.156
_database_code_depnum_ccdc_archive 'CCDC 949370'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cu2I2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Cu2 I2 N2'
_chemical_formula_weight         595.18

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   16.350(3)
_cell_length_b                   7.8394(15)
_cell_length_c                   15.389(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.453(3)
_cell_angle_gamma                90.00
_cell_volume                     1848.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2893
_cell_measurement_theta_min      2.659
_cell_measurement_theta_max      21.977

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    5.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3014
_exptl_absorpt_correction_T_max  0.3987
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12491
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3233
_reflns_number_gt                2682
_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)+(0.0576P)²+1.5458P] 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         3233
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.24494(4) 0.57538(8) 0.21144(4) 0.0760(2) Uani 1 1 d . . .
I2 I 0.28355(3) 0.12666(6) 0.05671(4) 0.0642(2) Uani 1 1 d . . .
Cu1 Cu 0.33002(6) 0.42483(12) 0.12095(6) 0.0566(3) Uani 1 1 d . . .
Cu2 Cu 0.19113(5) 0.28717(13) 0.13191(6) 0.0614(3) Uani 1 1 d . . .
N1 N 0.4284(3) 0.5460(6) 0.1012(4) 0.0425(12) Uani 1 1 d . . .
N2 N 0.0758(3) 0.2016(7) 0.1297(4) 0.0475(13) Uani 1 1 d . . .
C6 C 0.5107(4) 0.5219(9) 0.1592(5) 0.0506(17) Uani 1 1 d . . .
C9 C 0.0042(4) 0.2246(8) 0.0532(5) 0.0481(16) Uani 1 1 d . . .
C13 C 0.0656(5) 0.1385(9) 0.2065(5) 0.0534(18) Uani 1 1 d . . .
C2 C 0.4123(5) 0.6612(8) 0.0321(5) 0.0511(17) Uani 1 1 d . . .
C8 C 0.0195(5) 0.2878(11) -0.0313(5) 0.065(2) Uani 1 1 d . . .
H8A H 0.0546 0.3892 -0.0163 0.098 Uiso 1 1 calc R . .
H8B H -0.0355 0.3132 -0.0787 0.098 Uiso 1 1 calc R . .
H8C H 0.0492 0.2017 -0.0533 0.098 Uiso 1 1 calc R . .
C12 C -0.0148(5) 0.0959(9) 0.2086(6) 0.0602(19) Uani 1 1 d . . .
H12 H -0.0203 0.0503 0.2620 0.072 Uiso 1 1 calc R . .
C7 C 0.5249(6) 0.3897(11) 0.2330(6) 0.075(2) Uani 1 1 d . . .
H7A H 0.4853 0.4093 0.2657 0.112 Uiso 1 1 calc R . .
H7B H 0.5839 0.3964 0.2757 0.112 Uiso 1 1 calc R . .
H7C H 0.5145 0.2786 0.2052 0.112 Uiso 1 1 calc R . .
C14 C 0.1463(6) 0.1128(14) 0.2886(6) 0.092(3) Uani 1 1 d . . .
H14A H 0.1801 0.0221 0.2761 0.139 Uiso 1 1 calc R . .
H14B H 0.1309 0.0836 0.3414 0.139 Uiso 1 1 calc R . .
H14C H 0.1800 0.2160 0.3011 0.139 Uiso 1 1 calc R . .
C3 C 0.4807(7) 0.7537(10) 0.0225(6) 0.074(3) Uani 1 1 d . . .
H3 H 0.4699 0.8327 -0.0252 0.088 Uiso 1 1 calc R . .
C1 C 0.3194(6) 0.6784(11) -0.0303(6) 0.082(3) Uani 1 1 d . . .
H1A H 0.2990 0.5712 -0.0601 0.122 Uiso 1 1 calc R . .
H1B H 0.3151 0.7638 -0.0764 0.122 Uiso 1 1 calc R . .
H1C H 0.2843 0.7114 0.0056 0.122 Uiso 1 1 calc R . .
C10 C -0.0773(4) 0.1832(10) 0.0523(5) 0.061(2) Uani 1 1 d . . .
H10 H -0.1258 0.1971 -0.0013 0.073 Uiso 1 1 calc R . .
C11 C -0.0867(5) 0.1212(11) 0.1314(6) 0.070(2) Uani 1 1 d . . .
H11 H -0.1420 0.0963 0.1325 0.084 Uiso 1 1 calc R . .
C5 C 0.5796(5) 0.6134(11) 0.1510(6) 0.069(2) Uani 1 1 d . . .
H5 H 0.6360 0.5948 0.1920 0.083 Uiso 1 1 calc R . .
C4 C 0.5643(7) 0.7298(12) 0.0831(7) 0.079(3) Uani 1 1 d . . .
H4 H 0.6101 0.7936 0.0773 0.095 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
I1 Cu1 2.5731(11) . ?
I1 Cu2 2.5737(12) . ?
I2 Cu2 2.5354(11) . ?
I2 Cu1 2.5482(11) . ?
Cu1 N1 1.980(5) . ?
Cu1 Cu2 2.5725(12) . ?
Cu2 N2 1.990(5) . ?
N1 C6 1.344(8) . ?
N1 C2 1.350(8) . ?
N2 C13 1.346(9) . ?
N2 C9 1.351(8) . ?
C6 C5 1.378(10) . ?
C6 C7 1.495(11) . ?
C9 C10 1.368(9) . ?
C9 C8 1.491(10) . ?
C13 C12 1.367(10) . ?
C13 C14 1.487(11) . ?
C2 C3 1.382(11) . ?
C2 C1 1.493(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 C11 1.362(11) . ?
C12 H12 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C3 C4 1.373(13) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 C11 1.368(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C5 C4 1.342(12) . ?
C5 H5 0.9300 . ?
C4 H4 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
Cu1 I1 Cu2 59.98(3) . . ?
Cu2 I2 Cu1 60.80(3) . . ?
N1 Cu1 I2 121.91(15) . . ?
N1 Cu1 Cu2 173.72(17) . . ?
I2 Cu1 Cu2 59.36(3) . . ?
N1 Cu1 I1 118.97(15) . . ?
I2 Cu1 I1 119.11(4) . . ?
Cu2 Cu1 I1 60.02(3) . . ?
N2 Cu2 I2 122.48(16) . . ?
N2 Cu2 Cu1 173.19(17) . . ?
I2 Cu2 Cu1 59.85(3) . . ?
N2 Cu2 I1 117.93(16) . . ?
I2 Cu2 I1 119.57(4) . . ?
Cu1 Cu2 I1 60.00(3) . . ?
C6 N1 C2 119.4(6) . . ?
C6 N1 Cu1 120.7(4) . . ?
C2 N1 Cu1 119.8(5) . . ?
C13 N2 C9 118.6(6) . . ?
C13 N2 Cu2 121.1(5) . . ?
C9 N2 Cu2 119.8(5) . . ?
N1 C6 C5 121.8(7) . . ?
N1 C6 C7 117.1(6) . . ?
C5 C6 C7 121.1(7) . . ?
N2 C9 C10 121.4(7) . . ?
N2 C9 C8 116.5(6) . . ?
C10 C9 C8 122.0(7) . . ?
N2 C13 C12 121.7(7) . . ?
N2 C13 C14 116.7(6) . . ?
C12 C13 C14 121.5(7) . . ?
N1 C2 C3 119.6(8) . . ?
N1 C2 C1 116.1(7) . . ?
C3 C2 C1 124.3(8) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 C13 119.3(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 C11 119.3(7) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C4 C5 C6 119.3(9) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.116

#End of Crystallographic Information File  


_database_code_depnum_ccdc_archive 'CCDC 949371'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2'-RT

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H69 Cu7 I N15'
_chemical_formula_weight         1535.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.0869(3)
_cell_length_b                   16.4643(6)
_cell_length_c                   23.4304(8)
_cell_angle_alpha                102.936(3)
_cell_angle_beta                 100.450(3)
_cell_angle_gamma                99.938(3)
_cell_volume                     3275.59(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      3.8280
_cell_measurement_theta_max      74.0710

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2452
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\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            23126
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         74.22
_reflns_number_total             12933
_reflns_number_gt                10542
_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)+(0.0600P)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         12933
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.19202(3) 0.100364(14) 0.562319(11) 0.06559(8) Uani 1 1 d . . .
Cu4 Cu 0.83187(6) -0.27376(3) 0.78870(2) 0.05432(12) Uani 1 1 d . . .
Cu7 Cu 0.06152(5) -0.05874(3) 0.51686(2) 0.05117(11) Uani 1 1 d . . .
Cu5 Cu 0.73203(6) -0.45120(3) 0.68555(2) 0.05794(12) Uani 1 1 d . . .
Cu3 Cu 0.56542(7) -0.46927(3) 0.88756(2) 0.06369(14) Uani 1 1 d . . .
Cu6 Cu 0.95552(6) -0.43533(3) 0.81119(2) 0.05912(13) Uani 1 1 d . . .
Cu2 Cu 0.36458(7) -0.48004(3) 0.75940(2) 0.06206(13) Uani 1 1 d . . .
Cu1 Cu 0.46870(7) -0.30029(3) 0.85456(2) 0.06285(13) Uani 1 1 d . . .
N3 N 0.6693(3) -0.35565(15) 0.67014(12) 0.0507(6) Uani 1 1 d . . .
N5 N 0.1560(3) -0.14062(15) 0.55553(11) 0.0435(5) Uani 1 1 d . . .
N8 N 0.8037(4) -0.54584(16) 0.69873(13) 0.0588(7) Uani 1 1 d . . .
N10 N 0.5802(3) -0.96256(15) 0.66907(12) 0.0532(6) Uani 1 1 d . . .
N12 N 0.5942(4) -0.29191(18) 0.92854(13) 0.0609(7) Uani 1 1 d . . .
C31 C 1.1309(4) -0.3076(2) 0.92067(15) 0.0603(8) Uani 1 1 d . . .
C48 C 0.6035(4) -0.3388(2) 0.61948(14) 0.0516(7) Uani 1 1 d . . .
N14 N 0.9736(3) -0.26119(18) 0.85929(12) 0.0563(6) Uani 1 1 d . . .
N13 N 1.0228(3) -0.33244(18) 0.86959(12) 0.0579(6) Uani 1 1 d . . .
N15 N 1.1943(4) -0.0728(2) 1.15599(14) 0.0774(9) Uani 1 1 d . . .
C3 C 0.5040(4) -0.84181(18) 0.72389(15) 0.0525(7) Uani 1 1 d . . .
C6 C 0.7018(4) -0.91064(19) 0.66230(14) 0.0526(7) Uani 1 1 d . . .
C30 C 1.1549(4) -0.2201(2) 0.94449(15) 0.0587(8) Uani 1 1 d . . .
N2 N 0.3294(3) -0.31199(17) 0.78315(12) 0.0575(6) Uani 1 1 d . . .
N1 N 0.2867(4) -0.38995(17) 0.74213(13) 0.0594(7) Uani 1 1 d . . .
N4 N 0.7065(3) -0.28160(16) 0.71520(11) 0.0484(5) Uani 1 1 d . . .
C22 C 0.9578(4) -0.1639(2) 1.09531(15) 0.0628(8) Uani 1 1 d . . .
N9 N 0.8960(3) -0.53903(17) 0.75327(13) 0.0571(6) Uani 1 1 d . . .
C50 C 0.6629(3) -0.22003(19) 0.69170(14) 0.0471(6) Uani 1 1 d . . .
N7 N 0.5031(4) -0.57449(18) 0.83124(13) 0.0618(7) Uani 1 1 d . . .
C40 C 0.0784(3) -0.17832(19) 0.59023(14) 0.0471(6) Uani 1 1 d . . .
C35 C 0.6497(4) -0.2255(2) 0.97795(16) 0.0601(8) Uani 1 1 d . . .
C44 C 0.2993(3) -0.15067(17) 0.55369(12) 0.0399(5) Uani 1 1 d . . .
C49 C 0.5978(3) -0.25354(18) 0.63070(13) 0.0428(6) Uani 1 1 d . . .
C43 C 0.3698(3) -0.19882(16) 0.58705(12) 0.0384(5) Uani 1 1 d . . .
C11 C 0.8696(4) -0.6701(2) 0.69535(16) 0.0553(7) Uani 1 1 d . . .
C33 C 0.7880(5) -0.2026(3) 1.08874(17) 0.0735(10) Uani 1 1 d . . .
H33A H 0.7795 -0.2383 1.1163 0.088 Uiso 1 1 calc R . .
H33B H 0.7362 -0.1568 1.1002 0.088 Uiso 1 1 calc R . .
N6 N 0.4221(4) -0.57635(17) 0.77558(13) 0.0591(7) Uani 1 1 d . . .
C5 C 0.7318(4) -0.82203(19) 0.68444(15) 0.0537(7) Uani 1 1 d . . .
C41 C 0.1421(3) -0.22736(18) 0.62453(13) 0.0445(6) Uani 1 1 d . . .
C42 C 0.2883(3) -0.23724(18) 0.62199(13) 0.0426(6) Uani 1 1 d . . .
H42 H 0.3332 -0.2705 0.6442 0.051 Uiso 1 1 calc R . .
C29 C 1.0526(4) -0.1934(2) 0.90462(15) 0.0584(8) Uani 1 1 d . . .
C7 C 0.8069(5) -0.9536(2) 0.62934(17) 0.0646(9) Uani 1 1 d . . .
H7A H 0.8925 -0.9590 0.6579 0.097 Uiso 1 1 calc R . .
H7B H 0.8434 -0.9199 0.6041 0.097 Uiso 1 1 calc R . .
H7C H 0.7518 -1.0094 0.6050 0.097 Uiso 1 1 calc R . .
C12 C 0.7874(4) -0.62443(19) 0.66389(16) 0.0582(8) Uani 1 1 d . . .
C45 C 0.3800(4) -0.1044(2) 0.51569(15) 0.0530(7) Uani 1 1 d . . .
H45A H 0.3082 -0.0820 0.4917 0.079 Uiso 1 1 calc R . .
H45B H 0.4223 -0.1434 0.4898 0.079 Uiso 1 1 calc R . .
H45C H 0.4612 -0.0583 0.5412 0.079 Uiso 1 1 calc R . .
C56 C 0.2492(4) -0.2599(2) 0.76206(15) 0.0541(7) Uani 1 1 d . . .
C16 C 0.5044(4) -0.6560(2) 0.83217(16) 0.0597(8) Uani 1 1 d . . .
C37 C 0.6890(4) -0.3423(3) 1.00295(16) 0.0636(8) Uani 1 1 d . . .
C36 C 0.7078(4) -0.2554(3) 1.02580(16) 0.0634(9) Uani 1 1 d . . .
C25 C 1.2605(4) -0.0911(2) 1.11034(16) 0.0664(9) Uani 1 1 d . . .
C10 C 0.9344(4) -0.6145(2) 0.75163(16) 0.0561(7) Uani 1 1 d . . .
C52 C 0.0545(4) -0.2673(2) 0.66500(17) 0.0574(8) Uani 1 1 d . . .
H52A H 0.0137 -0.2241 0.6887 0.069 Uiso 1 1 calc R . .
H52B H -0.0316 -0.3122 0.6400 0.069 Uiso 1 1 calc R . .
N11 N 0.6185(4) -0.36428(19) 0.94437(13) 0.0621(7) Uani 1 1 d . . .
C23 C 1.0287(4) -0.1821(2) 1.04863(15) 0.0644(9) Uani 1 1 d . . .
H23 H 0.9726 -0.2194 1.0122 0.077 Uiso 1 1 calc R . .
C21 C 1.0464(5) -0.1081(3) 1.14946(16) 0.0704(10) Uani 1 1 d . . .
C46 C 0.5341(3) -0.2064(2) 0.58738(14) 0.0482(6) Uani 1 1 d . . .
H46A H 0.5389 -0.2357 0.5472 0.058 Uiso 1 1 calc R . .
H46B H 0.5988 -0.1495 0.5975 0.058 Uiso 1 1 calc R . .
C51 C 0.6854(6) -0.1314(2) 0.7300(2) 0.0824(12) Uani 1 1 d . . .
H51A H 0.6338 -0.1326 0.7622 0.124 Uiso 1 1 calc R . .
H51B H 0.6439 -0.0968 0.7061 0.124 Uiso 1 1 calc R . .
H51C H 0.7931 -0.1077 0.7465 0.124 Uiso 1 1 calc R . .
C55 C 0.1529(4) -0.3041(2) 0.70656(15) 0.0523(7) Uani 1 1 d . . .
C4 C 0.6298(4) -0.78928(19) 0.71565(16) 0.0573(8) Uani 1 1 d . . .
H4 H 0.6467 -0.7305 0.7314 0.069 Uiso 1 1 calc R . .
C27 C 1.2594(4) -0.1650(3) 1.00250(17) 0.0695(10) Uani 1 1 d . . .
H27A H 1.3056 -0.1113 0.9959 0.083 Uiso 1 1 calc R . .
H27B H 1.3414 -0.1931 1.0138 0.083 Uiso 1 1 calc R . .
C2 C 0.4832(4) -0.93017(18) 0.69887(13) 0.0496(7) Uani 1 1 d . . .
C26 C 1.4290(5) -0.0496(3) 1.1216(2) 0.0920(14) Uani 1 1 d . . .
H26A H 1.4648 -0.0158 1.1626 0.138 Uiso 1 1 calc R . .
H26B H 1.4425 -0.0136 1.0950 0.138 Uiso 1 1 calc R . .
H26C H 1.4865 -0.0931 1.1144 0.138 Uiso 1 1 calc R . .
C19 C 0.2885(6) -0.6790(3) 0.67851(19) 0.0811(12) Uani 1 1 d . . .
H19A H 0.1960 -0.6579 0.6763 0.122 Uiso 1 1 calc R . .
H19B H 0.2629 -0.7399 0.6622 0.122 Uiso 1 1 calc R . .
H19C H 0.3514 -0.6530 0.6558 0.122 Uiso 1 1 calc R . .
C1 C 0.3480(5) -0.9925(2) 0.70414(17) 0.0635(8) Uani 1 1 d . . .
H1A H 0.2554 -0.9843 0.6812 0.095 Uiso 1 1 calc R . .
H1B H 0.3430 -0.9832 0.7456 0.095 Uiso 1 1 calc R . .
H1C H 0.3592 -1.0498 0.6890 0.095 Uiso 1 1 calc R . .
C34 C 0.6457(6) -0.1367(3) 0.9745(2) 0.0818(12) Uani 1 1 d . . .
H34A H 0.7473 -0.1061 0.9765 0.123 Uiso 1 1 calc R . .
H34B H 0.6081 -0.1083 1.0075 0.123 Uiso 1 1 calc R . .
H34C H 0.5790 -0.1383 0.9372 0.123 Uiso 1 1 calc R . .
C14 C 0.3926(5) -0.8065(2) 0.75741(19) 0.0636(9) Uani 1 1 d . . .
H14A H 0.2900 -0.8281 0.7319 0.076 Uiso 1 1 calc R . .
H14B H 0.3949 -0.8281 0.7928 0.076 Uiso 1 1 calc R . .
C54 C 0.1815(4) -0.3853(2) 0.69596(15) 0.0548(7) Uani 1 1 d . . .
C15 C 0.5887(6) -0.6760(3) 0.8857(2) 0.0834(12) Uani 1 1 d . . .
H15A H 0.6878 -0.6839 0.8800 0.125 Uiso 1 1 calc R . .
H15B H 0.5319 -0.7273 0.8913 0.125 Uiso 1 1 calc R . .
H15C H 0.6013 -0.6296 0.9206 0.125 Uiso 1 1 calc R . .
C39 C -0.0788(4) -0.1625(3) 0.5911(2) 0.0816(13) Uani 1 1 d . . .
H39A H -0.0789 -0.1293 0.6304 0.122 Uiso 1 1 calc R . .
H39B H -0.1513 -0.2162 0.5816 0.122 Uiso 1 1 calc R . .
H39C H -0.1071 -0.1320 0.5619 0.122 Uiso 1 1 calc R . .
C8 C 0.8700(5) -0.7635(2) 0.67531(19) 0.0645(9) Uani 1 1 d . . .
H8A H 0.9630 -0.7737 0.6975 0.077 Uiso 1 1 calc R . .
H8B H 0.8717 -0.7780 0.6330 0.077 Uiso 1 1 calc R . .
C28 C 1.0273(6) -0.1057(3) 0.9069(2) 0.0825(12) Uani 1 1 d . . .
H28A H 1.1096 -0.0736 0.8951 0.124 Uiso 1 1 calc R . .
H28B H 1.0245 -0.0777 0.9472 0.124 Uiso 1 1 calc R . .
H28C H 0.9317 -0.1095 0.8800 0.124 Uiso 1 1 calc R . .
C24 C 1.1816(4) -0.1463(2) 1.05426(15) 0.0590(8) Uani 1 1 d . . .
C20 C 0.9814(7) -0.0846(4) 1.2035(2) 0.109(2) Uani 1 1 d . . .
H20A H 1.0598 -0.0458 1.2359 0.163 Uiso 1 1 calc R . .
H20B H 0.9448 -0.1352 1.2153 0.163 Uiso 1 1 calc R . .
H20C H 0.8980 -0.0576 1.1940 0.163 Uiso 1 1 calc R . .
C17 C 0.4224(4) -0.7107(2) 0.77699(16) 0.0571(7) Uani 1 1 d . . .
C18 C 0.3742(4) -0.6573(2) 0.74275(16) 0.0567(7) Uani 1 1 d . . .
C13 C 0.6913(6) -0.6527(3) 0.6007(2) 0.0928(15) Uani 1 1 d . . .
H13A H 0.6526 -0.6057 0.5908 0.139 Uiso 1 1 calc R . .
H13B H 0.6070 -0.6988 0.5975 0.139 Uiso 1 1 calc R . .
H13C H 0.7530 -0.6717 0.5734 0.139 Uiso 1 1 calc R . .
C53 C 0.1162(5) -0.4601(3) 0.6418(2) 0.0808(11) Uani 1 1 d . . .
H53A H 0.1834 -0.4606 0.6146 0.121 Uiso 1 1 calc R . .
H53B H 0.0171 -0.4553 0.6220 0.121 Uiso 1 1 calc R . .
H53C H 0.1062 -0.5122 0.6542 0.121 Uiso 1 1 calc R . .
C57 C 0.2731(6) -0.1683(2) 0.7958(2) 0.0774(11) Uani 1 1 d . . .
H57A H 0.3235 -0.1605 0.8370 0.116 Uiso 1 1 calc R . .
H57B H 0.1756 -0.1528 0.7941 0.116 Uiso 1 1 calc R . .
H57C H 0.3356 -0.1328 0.7779 0.116 Uiso 1 1 calc R . .
C9 C 1.0309(6) -0.6296(3) 0.8053(2) 0.0832(12) Uani 1 1 d . . .
H9A H 1.0811 -0.5757 0.8336 0.125 Uiso 1 1 calc R . .
H9B H 1.1066 -0.6593 0.7930 0.125 Uiso 1 1 calc R . .
H9C H 0.9670 -0.6633 0.8238 0.125 Uiso 1 1 calc R . .
C47 C 0.5483(6) -0.4066(3) 0.5616(2) 0.0942(16) Uani 1 1 d . . .
H47A H 0.6077 -0.3936 0.5336 0.141 Uiso 1 1 calc R . .
H47B H 0.4421 -0.4092 0.5455 0.141 Uiso 1 1 calc R . .
H47C H 0.5593 -0.4608 0.5686 0.141 Uiso 1 1 calc R . .
C32 C 1.2042(5) -0.3716(3) 0.9449(2) 0.0839(12) Uani 1 1 d . . .
H32A H 1.1415 -0.3966 0.9681 0.126 Uiso 1 1 calc R . .
H32B H 1.3040 -0.3436 0.9700 0.126 Uiso 1 1 calc R . .
H32C H 1.2140 -0.4156 0.9120 0.126 Uiso 1 1 calc R . .
C38 C 0.7334(6) -0.4077(3) 1.0335(2) 0.0935(14) Uani 1 1 d . . .
H38A H 0.8424 -0.4027 1.0398 0.140 Uiso 1 1 calc R . .
H38B H 0.6815 -0.4638 1.0088 0.140 Uiso 1 1 calc R . .
H38C H 0.7050 -0.3988 1.0716 0.140 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
I1 Cu7 2.5602(5) 2_556 ?
I1 Cu7 2.5735(5) . ?
Cu4 N4 1.849(2) . ?
Cu4 N14 1.849(3) . ?
Cu7 N5 2.010(2) . ?
Cu7 I1 2.5602(5) 2_556 ?
Cu7 Cu7 2.5933(8) 2_556 ?
Cu5 N3 1.849(2) . ?
Cu5 N8 1.855(3) . ?
Cu3 N7 1.852(3) . ?
Cu3 N11 1.855(3) . ?
Cu6 N13 1.848(3) . ?
Cu6 N9 1.851(3) . ?
Cu2 N1 1.842(3) . ?
Cu2 N6 1.848(3) . ?
Cu1 N2 1.855(3) . ?
Cu1 N12 1.856(3) . ?
N3 C48 1.338(4) . ?
N3 N4 1.366(4) . ?
N5 C44 1.348(3) . ?
N5 C40 1.352(4) . ?
N8 C12 1.334(4) . ?
N8 N9 1.365(4) . ?
N10 C2 1.330(4) . ?
N10 C6 1.333(4) . ?
N12 C35 1.350(4) . ?
N12 N11 1.366(4) . ?
C31 N13 1.335(4) . ?
C31 C30 1.386(5) . ?
C31 C32 1.500(5) . ?
C48 C49 1.380(4) . ?
C48 C47 1.489(5) . ?
N14 C29 1.343(4) . ?
N14 N13 1.379(4) . ?
N15 C25 1.322(5) . ?
N15 C21 1.335(5) . ?
C3 C4 1.381(5) . ?
C3 C2 1.407(4) . ?
C3 C14 1.505(5) . ?
C6 C5 1.394(4) . ?
C6 C7 1.505(5) . ?
C30 C29 1.392(5) . ?
C30 C27 1.501(5) . ?
N2 C56 1.336(4) . ?
N2 N1 1.365(4) . ?
N1 C54 1.333(4) . ?
N4 C50 1.341(4) . ?
C22 C23 1.370(5) . ?
C22 C21 1.398(5) . ?
C22 C33 1.530(5) . ?
N9 C10 1.342(4) . ?
C50 C49 1.387(4) . ?
C50 C51 1.491(5) . ?
N7 C16 1.349(4) . ?
N7 N6 1.368(4) . ?
C40 C41 1.384(4) . ?
C40 C39 1.499(4) . ?
C35 C36 1.379(6) . ?
C35 C34 1.489(6) . ?
C44 C43 1.386(4) . ?
C44 C45 1.503(4) . ?
C49 C46 1.504(4) . ?
C43 C42 1.381(4) . ?
C43 C46 1.519(4) . ?
C11 C12 1.382(5) . ?
C11 C10 1.384(5) . ?
C11 C8 1.505(4) . ?
C33 C36 1.510(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
N6 C18 1.333(4) . ?
C5 C4 1.388(5) . ?
C5 C8 1.524(5) . ?
C41 C42 1.376(4) . ?
C41 C52 1.529(4) . ?
C42 H42 0.9300 . ?
C29 C28 1.491(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 C13 1.502(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C56 C55 1.389(5) . ?
C56 C57 1.496(5) . ?
C16 C17 1.391(5) . ?
C16 C15 1.481(5) . ?
C37 N11 1.343(5) . ?
C37 C36 1.379(5) . ?
C37 C38 1.492(6) . ?
C25 C24 1.402(5) . ?
C25 C26 1.514(6) . ?
C10 C9 1.492(5) . ?
C52 C55 1.500(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9300 . ?
C21 C20 1.494(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C55 C54 1.383(5) . ?
C4 H4 0.9300 . ?
C27 C24 1.511(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C2 C1 1.501(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19 C18 1.496(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C14 C17 1.501(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C54 C53 1.501(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 C18 1.389(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu7 I1 Cu7 60.682(16) 2_556 . ?
N4 Cu4 N14 174.18(13) . . ?
N5 Cu7 I1 124.62(7) . 2_556 ?
N5 Cu7 I1 115.55(7) . . ?
I1 Cu7 I1 119.318(16) 2_556 . ?
N5 Cu7 Cu7 171.42(8) . 2_556 ?
I1 Cu7 Cu7 59.912(18) 2_556 2_556 ?
I1 Cu7 Cu7 59.406(19) . 2_556 ?
N3 Cu5 N8 176.77(14) . . ?
N7 Cu3 N11 177.34(15) . . ?
N13 Cu6 N9 177.74(14) . . ?
N1 Cu2 N6 174.11(14) . . ?
N2 Cu1 N12 175.19(14) . . ?
C48 N3 N4 107.9(2) . . ?
C48 N3 Cu5 132.6(2) . . ?
N4 N3 Cu5 119.12(19) . . ?
C44 N5 C40 119.8(2) . . ?
C44 N5 Cu7 122.19(18) . . ?
C40 N5 Cu7 117.53(18) . . ?
C12 N8 N9 108.3(3) . . ?
C12 N8 Cu5 132.8(2) . . ?
N9 N8 Cu5 118.8(2) . . ?
C2 N10 C6 119.8(3) . . ?
C35 N12 N11 107.8(3) . . ?
C35 N12 Cu1 131.1(3) . . ?
N11 N12 Cu1 119.9(2) . . ?
N13 C31 C30 109.9(3) . . ?
N13 C31 C32 120.6(4) . . ?
C30 C31 C32 129.6(3) . . ?
N3 C48 C49 109.9(3) . . ?
N3 C48 C47 121.4(3) . . ?
C49 C48 C47 128.6(3) . . ?
C29 N14 N13 108.0(3) . . ?
C29 N14 Cu4 133.6(2) . . ?
N13 N14 Cu4 118.3(2) . . ?
C31 N13 N14 107.9(3) . . ?
C31 N13 Cu6 131.8(3) . . ?
N14 N13 Cu6 119.6(2) . . ?
C25 N15 C21 119.6(3) . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 C14 121.8(3) . . ?
C2 C3 C14 121.3(3) . . ?
N10 C6 C5 122.7(3) . . ?
N10 C6 C7 115.8(3) . . ?
C5 C6 C7 121.5(3) . . ?
C31 C30 C29 105.0(3) . . ?
C31 C30 C27 128.6(4) . . ?
C29 C30 C27 126.2(4) . . ?
C56 N2 N1 108.1(3) . . ?
C56 N2 Cu1 133.7(2) . . ?
N1 N2 Cu1 118.1(2) . . ?
C54 N1 N2 108.2(3) . . ?
C54 N1 Cu2 131.9(2) . . ?
N2 N1 Cu2 119.7(2) . . ?
C50 N4 N3 108.0(2) . . ?
C50 N4 Cu4 130.1(2) . . ?
N3 N4 Cu4 120.70(18) . . ?
C23 C22 C21 117.5(4) . . ?
C23 C22 C33 121.6(3) . . ?
C21 C22 C33 120.9(3) . . ?
C10 N9 N8 107.8(3) . . ?
C10 N9 Cu6 132.0(3) . . ?
N8 N9 Cu6 120.1(2) . . ?
N4 C50 C49 109.5(3) . . ?
N4 C50 C51 121.0(3) . . ?
C49 C50 C51 129.5(3) . . ?
C16 N7 N6 107.4(3) . . ?
C16 N7 Cu3 135.4(3) . . ?
N6 N7 Cu3 116.8(2) . . ?
N5 C40 C41 121.8(2) . . ?
N5 C40 C39 116.7(3) . . ?
C41 C40 C39 121.4(3) . . ?
N12 C35 C36 109.1(3) . . ?
N12 C35 C34 120.6(4) . . ?
C36 C35 C34 130.4(4) . . ?
N5 C44 C43 121.3(2) . . ?
N5 C44 C45 116.6(2) . . ?
C43 C44 C45 122.1(2) . . ?
C48 C49 C50 104.7(3) . . ?
C48 C49 C46 128.4(3) . . ?
C50 C49 C46 126.9(3) . . ?
C42 C43 C44 118.1(2) . . ?
C42 C43 C46 120.6(2) . . ?
C44 C43 C46 121.2(2) . . ?
C12 C11 C10 105.0(3) . . ?
C12 C11 C8 126.9(3) . . ?
C10 C11 C8 127.6(3) . . ?
C36 C33 C22 113.5(3) . . ?
C36 C33 H33A 108.9 . . ?
C22 C33 H33A 108.9 . . ?
C36 C33 H33B 108.9 . . ?
C22 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C18 N6 N7 109.0(3) . . ?
C18 N6 Cu2 128.7(2) . . ?
N7 N6 Cu2 121.4(2) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C8 121.3(3) . . ?
C6 C5 C8 122.0(3) . . ?
C42 C41 C40 117.7(3) . . ?
C42 C41 C52 121.2(2) . . ?
C40 C41 C52 121.1(3) . . ?
C41 C42 C43 121.3(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
N14 C29 C30 109.2(3) . . ?
N14 C29 C28 121.6(3) . . ?
C30 C29 C28 129.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 C12 C11 109.5(3) . . ?
N8 C12 C13 121.6(3) . . ?
C11 C12 C13 128.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C56 C55 109.3(3) . . ?
N2 C56 C57 121.4(3) . . ?
C55 C56 C57 129.2(3) . . ?
N7 C16 C17 109.4(3) . . ?
N7 C16 C15 121.0(3) . . ?
C17 C16 C15 129.6(3) . . ?
N11 C37 C36 109.0(3) . . ?
N11 C37 C38 121.1(4) . . ?
C36 C37 C38 129.8(4) . . ?
C37 C36 C35 105.8(3) . . ?
C37 C36 C33 127.2(4) . . ?
C35 C36 C33 126.8(4) . . ?
N15 C25 C24 122.8(4) . . ?
N15 C25 C26 116.4(3) . . ?
C24 C25 C26 120.8(4) . . ?
N9 C10 C11 109.4(3) . . ?
N9 C10 C9 121.4(3) . . ?
C11 C10 C9 129.2(3) . . ?
C55 C52 C41 112.7(2) . . ?
C55 C52 H52A 109.0 . . ?
C41 C52 H52A 109.0 . . ?
C55 C52 H52B 109.0 . . ?
C41 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C37 N11 N12 108.3(3) . . ?
C37 N11 Cu3 130.7(3) . . ?
N12 N11 Cu3 120.9(2) . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
N15 C21 C22 122.0(4) . . ?
N15 C21 C20 116.0(3) . . ?
C22 C21 C20 122.0(4) . . ?
C49 C46 C43 114.2(2) . . ?
C49 C46 H46A 108.7 . . ?
C43 C46 H46A 108.7 . . ?
C49 C46 H46B 108.7 . . ?
C43 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C55 C56 104.8(3) . . ?
C54 C55 C52 128.3(3) . . ?
C56 C55 C52 126.5(3) . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C30 C27 C24 114.6(3) . . ?
C30 C27 H27A 108.6 . . ?
C24 C27 H27A 108.6 . . ?
C30 C27 H27B 108.6 . . ?
C24 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N10 C2 C3 122.1(3) . . ?
N10 C2 C1 116.8(3) . . ?
C3 C2 C1 121.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C14 C3 115.2(3) . . ?
C17 C14 H14A 108.5 . . ?
C3 C14 H14A 108.5 . . ?
C17 C14 H14B 108.5 . . ?
C3 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N1 C54 C55 109.6(3) . . ?
N1 C54 C53 121.3(3) . . ?
C55 C54 C53 129.1(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C8 C5 113.4(3) . . ?
C11 C8 H8A 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C11 C8 H8B 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 C25 116.5(3) . . ?
C23 C24 C27 121.8(3) . . ?
C25 C24 C27 121.7(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 C16 104.9(3) . . ?
C18 C17 C14 126.7(3) . . ?
C16 C17 C14 128.4(3) . . ?
N6 C18 C17 109.3(3) . . ?
N6 C18 C19 121.0(3) . . ?
C17 C18 C19 129.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu7 I1 Cu7 N5 -172.13(8) 2_556 . . . ?
Cu7 I1 Cu7 I1 0.0 2_556 . . 2_556 ?
N8 Cu5 N3 C48 69(2) . . . . ?
N8 Cu5 N3 N4 -103(2) . . . . ?
I1 Cu7 N5 C44 123.6(2) 2_556 . . . ?
I1 Cu7 N5 C44 -64.8(2) . . . . ?
Cu7 Cu7 N5 C44 -116.9(5) 2_556 . . . ?
I1 Cu7 N5 C40 -64.4(2) 2_556 . . . ?
I1 Cu7 N5 C40 107.2(2) . . . . ?
Cu7 Cu7 N5 C40 55.0(6) 2_556 . . . ?
N3 Cu5 N8 C12 -79(2) . . . . ?
N3 Cu5 N8 N9 99(2) . . . . ?
N2 Cu1 N12 C35 -94.1(15) . . . . ?
N2 Cu1 N12 N11 71.8(16) . . . . ?
N4 N3 C48 C49 0.3(4) . . . . ?
Cu5 N3 C48 C49 -172.0(2) . . . . ?
N4 N3 C48 C47 -179.6(4) . . . . ?
Cu5 N3 C48 C47 8.0(6) . . . . ?
N4 Cu4 N14 C29 73.2(13) . . . . ?
N4 Cu4 N14 N13 -101.8(12) . . . . ?
C30 C31 N13 N14 -0.2(4) . . . . ?
C32 C31 N13 N14 178.4(4) . . . . ?
C30 C31 N13 Cu6 170.7(3) . . . . ?
C32 C31 N13 Cu6 -10.7(6) . . . . ?
C29 N14 N13 C31 -0.2(4) . . . . ?
Cu4 N14 N13 C31 176.0(2) . . . . ?
C29 N14 N13 Cu6 -172.5(2) . . . . ?
Cu4 N14 N13 Cu6 3.8(4) . . . . ?
N9 Cu6 N13 C31 -33(3) . . . . ?
N9 Cu6 N13 N14 137(3) . . . . ?
C2 N10 C6 C5 -1.2(5) . . . . ?
C2 N10 C6 C7 178.4(3) . . . . ?
N13 C31 C30 C29 0.5(4) . . . . ?
C32 C31 C30 C29 -177.9(4) . . . . ?
N13 C31 C30 C27 176.8(3) . . . . ?
C32 C31 C30 C27 -1.6(7) . . . . ?
N12 Cu1 N2 C56 89.8(16) . . . . ?
N12 Cu1 N2 N1 -85.8(16) . . . . ?
C56 N2 N1 C54 0.4(4) . . . . ?
Cu1 N2 N1 C54 177.0(2) . . . . ?
C56 N2 N1 Cu2 -175.4(2) . . . . ?
Cu1 N2 N1 Cu2 1.2(4) . . . . ?
N6 Cu2 N1 C54 -52.6(15) . . . . ?
N6 Cu2 N1 N2 122.0(12) . . . . ?
C48 N3 N4 C50 0.2(3) . . . . ?
Cu5 N3 N4 C50 173.7(2) . . . . ?
C48 N3 N4 Cu4 -168.4(2) . . . . ?
Cu5 N3 N4 Cu4 5.2(3) . . . . ?
N14 Cu4 N4 C50 -70.6(12) . . . . ?
N14 Cu4 N4 N3 95.1(12) . . . . ?
C12 N8 N9 C10 -0.8(4) . . . . ?
Cu5 N8 N9 C10 -179.1(2) . . . . ?
C12 N8 N9 Cu6 175.3(2) . . . . ?
Cu5 N8 N9 Cu6 -3.0(4) . . . . ?
N13 Cu6 N9 C10 40(3) . . . . ?
N13 Cu6 N9 N8 -135(3) . . . . ?
N3 N4 C50 C49 -0.6(3) . . . . ?
Cu4 N4 C50 C49 166.5(2) . . . . ?
N3 N4 C50 C51 178.9(3) . . . . ?
Cu4 N4 C50 C51 -14.0(5) . . . . ?
N11 Cu3 N7 C16 -97(3) . . . . ?
N11 Cu3 N7 N6 75(3) . . . . ?
C44 N5 C40 C41 0.2(5) . . . . ?
Cu7 N5 C40 C41 -172.0(2) . . . . ?
C44 N5 C40 C39 178.6(3) . . . . ?
Cu7 N5 C40 C39 6.4(4) . . . . ?
N11 N12 C35 C36 -0.9(4) . . . . ?
Cu1 N12 C35 C36 166.3(3) . . . . ?
N11 N12 C35 C34 177.5(4) . . . . ?
Cu1 N12 C35 C34 -15.3(6) . . . . ?
C40 N5 C44 C43 -0.3(4) . . . . ?
Cu7 N5 C44 C43 171.5(2) . . . . ?
C40 N5 C44 C45 -178.1(3) . . . . ?
Cu7 N5 C44 C45 -6.2(4) . . . . ?
N3 C48 C49 C50 -0.7(4) . . . . ?
C47 C48 C49 C50 179.3(4) . . . . ?
N3 C48 C49 C46 -180.0(3) . . . . ?
C47 C48 C49 C46 0.0(6) . . . . ?
N4 C50 C49 C48 0.8(3) . . . . ?
C51 C50 C49 C48 -178.6(4) . . . . ?
N4 C50 C49 C46 -179.9(3) . . . . ?
C51 C50 C49 C46 0.7(5) . . . . ?
N5 C44 C43 C42 0.7(4) . . . . ?
C45 C44 C43 C42 178.3(3) . . . . ?
N5 C44 C43 C46 -176.9(3) . . . . ?
C45 C44 C43 C46 0.7(4) . . . . ?
C23 C22 C33 C36 -4.5(6) . . . . ?
C21 C22 C33 C36 175.3(4) . . . . ?
C16 N7 N6 C18 0.0(4) . . . . ?
Cu3 N7 N6 C18 -174.2(2) . . . . ?
C16 N7 N6 Cu2 169.5(3) . . . . ?
Cu3 N7 N6 Cu2 -4.7(4) . . . . ?
N1 Cu2 N6 C18 52.3(14) . . . . ?
N1 Cu2 N6 N7 -114.9(13) . . . . ?
N10 C6 C5 C4 1.4(5) . . . . ?
C7 C6 C5 C4 -178.2(3) . . . . ?
N10 C6 C5 C8 -178.9(3) . . . . ?
C7 C6 C5 C8 1.5(5) . . . . ?
N5 C40 C41 C42 -0.4(5) . . . . ?
C39 C40 C41 C42 -178.7(4) . . . . ?
N5 C40 C41 C52 178.1(3) . . . . ?
C39 C40 C41 C52 -0.2(5) . . . . ?
C40 C41 C42 C43 0.8(5) . . . . ?
C52 C41 C42 C43 -177.8(3) . . . . ?
C44 C43 C42 C41 -0.9(4) . . . . ?
C46 C43 C42 C41 176.7(3) . . . . ?
N13 N14 C29 C30 0.6(4) . . . . ?
Cu4 N14 C29 C30 -174.9(3) . . . . ?
N13 N14 C29 C28 179.7(4) . . . . ?
Cu4 N14 C29 C28 4.2(6) . . . . ?
C31 C30 C29 N14 -0.7(4) . . . . ?
C27 C30 C29 N14 -177.0(3) . . . . ?
C31 C30 C29 C28 -179.7(4) . . . . ?
C27 C30 C29 C28 3.9(6) . . . . ?
N9 N8 C12 C11 -0.1(4) . . . . ?
Cu5 N8 C12 C11 177.9(3) . . . . ?
N9 N8 C12 C13 179.7(4) . . . . ?
Cu5 N8 C12 C13 -2.2(6) . . . . ?
C10 C11 C12 N8 0.9(4) . . . . ?
C8 C11 C12 N8 173.3(3) . . . . ?
C10 C11 C12 C13 -178.9(4) . . . . ?
C8 C11 C12 C13 -6.5(7) . . . . ?
N1 N2 C56 C55 0.0(4) . . . . ?
Cu1 N2 C56 C55 -176.0(2) . . . . ?
N1 N2 C56 C57 -178.0(3) . . . . ?
Cu1 N2 C56 C57 6.1(5) . . . . ?
N6 N7 C16 C17 -0.6(4) . . . . ?
Cu3 N7 C16 C17 172.0(3) . . . . ?
N6 N7 C16 C15 177.6(4) . . . . ?
Cu3 N7 C16 C15 -9.9(6) . . . . ?
N11 C37 C36 C35 -1.8(4) . . . . ?
C38 C37 C36 C35 178.6(5) . . . . ?
N11 C37 C36 C33 -176.9(4) . . . . ?
C38 C37 C36 C33 3.6(7) . . . . ?
N12 C35 C36 C37 1.6(4) . . . . ?
C34 C35 C36 C37 -176.6(4) . . . . ?
N12 C35 C36 C33 176.7(4) . . . . ?
C34 C35 C36 C33 -1.5(7) . . . . ?
C22 C33 C36 C37 92.5(5) . . . . ?
C22 C33 C36 C35 -81.5(5) . . . . ?
C21 N15 C25 C24 0.4(7) . . . . ?
C21 N15 C25 C26 -179.1(4) . . . . ?
N8 N9 C10 C11 1.4(4) . . . . ?
Cu6 N9 C10 C11 -174.1(3) . . . . ?
N8 N9 C10 C9 -177.8(4) . . . . ?
Cu6 N9 C10 C9 6.7(6) . . . . ?
C12 C11 C10 N9 -1.4(4) . . . . ?
C8 C11 C10 N9 -173.8(3) . . . . ?
C12 C11 C10 C9 177.7(4) . . . . ?
C8 C11 C10 C9 5.3(6) . . . . ?
C42 C41 C52 C55 9.0(5) . . . . ?
C40 C41 C52 C55 -169.5(3) . . . . ?
C36 C37 N11 N12 1.3(4) . . . . ?
C38 C37 N11 N12 -179.1(4) . . . . ?
C36 C37 N11 Cu3 177.9(3) . . . . ?
C38 C37 N11 Cu3 -2.5(6) . . . . ?
C35 N12 N11 C37 -0.3(4) . . . . ?
Cu1 N12 N11 C37 -169.2(3) . . . . ?
C35 N12 N11 Cu3 -177.3(2) . . . . ?
Cu1 N12 N11 Cu3 13.9(4) . . . . ?
N7 Cu3 N11 C37 102(3) . . . . ?
N7 Cu3 N11 N12 -82(3) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C33 C22 C23 C24 179.2(4) . . . . ?
C25 N15 C21 C22 -0.5(7) . . . . ?
C25 N15 C21 C20 179.4(5) . . . . ?
C23 C22 C21 N15 0.6(7) . . . . ?
C33 C22 C21 N15 -179.2(4) . . . . ?
C23 C22 C21 C20 -179.3(5) . . . . ?
C33 C22 C21 C20 0.9(7) . . . . ?
C48 C49 C46 C43 95.6(4) . . . . ?
C50 C49 C46 C43 -83.6(4) . . . . ?
C42 C43 C46 C49 -3.4(4) . . . . ?
C44 C43 C46 C49 174.1(3) . . . . ?
N2 C56 C55 C54 -0.3(4) . . . . ?
C57 C56 C55 C54 177.5(4) . . . . ?
N2 C56 C55 C52 -173.9(3) . . . . ?
C57 C56 C55 C52 3.9(6) . . . . ?
C41 C52 C55 C54 -87.8(4) . . . . ?
C41 C52 C55 C56 84.3(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C14 C3 C4 C5 -179.7(3) . . . . ?
C6 C5 C4 C3 -0.6(5) . . . . ?
C8 C5 C4 C3 179.7(3) . . . . ?
C31 C30 C27 C24 -97.0(5) . . . . ?
C29 C30 C27 C24 78.5(5) . . . . ?
C6 N10 C2 C3 0.1(5) . . . . ?
C6 N10 C2 C1 179.4(3) . . . . ?
C4 C3 C2 N10 0.6(5) . . . . ?
C14 C3 C2 N10 179.9(3) . . . . ?
C4 C3 C2 C1 -178.6(3) . . . . ?
C14 C3 C2 C1 0.7(5) . . . . ?
C4 C3 C14 C17 4.2(5) . . . . ?
C2 C3 C14 C17 -175.1(3) . . . . ?
N2 N1 C54 C55 -0.6(4) . . . . ?
Cu2 N1 C54 C55 174.5(3) . . . . ?
N2 N1 C54 C53 177.3(3) . . . . ?
Cu2 N1 C54 C53 -7.6(5) . . . . ?
C56 C55 C54 N1 0.5(4) . . . . ?
C52 C55 C54 N1 174.0(3) . . . . ?
C56 C55 C54 C53 -177.1(4) . . . . ?
C52 C55 C54 C53 -3.7(6) . . . . ?
C12 C11 C8 C5 -80.2(5) . . . . ?
C10 C11 C8 C5 90.5(5) . . . . ?
C4 C5 C8 C11 -8.0(5) . . . . ?
C6 C5 C8 C11 172.3(3) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C22 C23 C24 C27 -178.9(4) . . . . ?
N15 C25 C24 C23 -0.4(6) . . . . ?
C26 C25 C24 C23 179.0(4) . . . . ?
N15 C25 C24 C27 179.0(4) . . . . ?
C26 C25 C24 C27 -1.6(6) . . . . ?
C30 C27 C24 C23 3.9(6) . . . . ?
C30 C27 C24 C25 -175.5(4) . . . . ?
N7 C16 C17 C18 0.9(4) . . . . ?
C15 C16 C17 C18 -177.0(4) . . . . ?
N7 C16 C17 C14 -179.8(3) . . . . ?
C15 C16 C17 C14 2.3(7) . . . . ?
C3 C14 C17 C18 84.5(5) . . . . ?
C3 C14 C17 C16 -94.6(5) . . . . ?
N7 N6 C18 C17 0.6(4) . . . . ?
Cu2 N6 C18 C17 -167.9(3) . . . . ?
N7 N6 C18 C19 -177.1(4) . . . . ?
Cu2 N6 C18 C19 14.4(5) . . . . ?
C16 C17 C18 N6 -0.9(4) . . . . ?
C14 C17 C18 N6 179.8(3) . . . . ?
C16 C17 C18 C19 176.5(4) . . . . ?
C14 C17 C18 C19 -2.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        74.22
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.056

#===============================END 

_database_code_depnum_ccdc_archive 'CCDC 983600'
