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


data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H26 Cl6 Cu2 I2 N4 O8'
_chemical_formula_weight         1260.21

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.236(2)
_cell_length_b                   8.784(2)
_cell_length_c                   29.629(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.361(8)
_cell_angle_gamma                90.00
_cell_volume                     2389.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4340
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.50

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            26088
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4340
_reflns_number_gt                2279
_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)+(0.0500P)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         4340
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.1241
_refine_ls_wR_factor_ref         0.2529
_refine_ls_wR_factor_gt          0.2452
_refine_ls_goodness_of_fit_ref   2.005
_refine_ls_restrained_S_all      2.005
_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 -0.37210(12) 0.27437(12) -0.48746(4) 0.0667(5) Uani 1 1 d . . .
Cu1 Cu -0.6139(2) 0.4431(2) -0.48289(6) 0.0618(6) Uani 1 1 d . . .
C1 C -0.3536(10) 0.4174(13) -0.1303(3) 0.086(6) Uani 1 1 d G . .
C2 C -0.3676(8) 0.4258(12) -0.1775(3) 0.077(5) Uani 1 1 d G . .
H2 H -0.2967 0.3831 -0.1935 0.093 Uiso 1 1 calc R . .
C3 C -0.4876(8) 0.4980(8) -0.2006(2) 0.077(5) Uani 1 1 d G . .
C4 C -0.5936(9) 0.5618(10) -0.1766(2) 0.090(6) Uani 1 1 d G . .
H4 H -0.6738 0.6101 -0.1921 0.108 Uiso 1 1 calc R . .
C5 C -0.5796(11) 0.5534(14) -0.1295(2) 0.099(8) Uani 1 1 d G . .
H5 H -0.6505 0.5961 -0.1134 0.119 Uiso 1 1 calc R . .
C6 C -0.4596(12) 0.4812(13) -0.1064(2) 0.084(6) Uani 1 1 d G . .
H6 H -0.4503 0.4756 -0.0748 0.101 Uiso 1 1 calc R . .
O11 O -0.5116(11) 0.5026(11) -0.2471(2) 0.085(4) Uani 1 1 d G . .
O12 O -0.6870(13) 0.3180(14) -0.2509(3) 0.135(7) Uani 1 1 d G . .
N11 N -0.6239(10) 0.4561(11) -0.4146(2) 0.066(4) Uani 1 1 d G . .
C11 C -0.7146(10) 0.3520(11) -0.3964(3) 0.073(6) Uani 1 1 d G . .
H11 H -0.7785 0.2929 -0.4155 0.088 Uiso 1 1 calc R . .
C12 C -0.7099(11) 0.3362(11) -0.3496(4) 0.076(5) Uani 1 1 d G . .
H12 H -0.7706 0.2665 -0.3374 0.091 Uiso 1 1 calc R . .
C13 C -0.6144(12) 0.4246(12) -0.3210(2) 0.043(4) Uani 1 1 d G . .
C14 C -0.5237(11) 0.5287(11) -0.3392(3) 0.070(5) Uani 1 1 d G . .
H14 H -0.4598 0.5879 -0.3201 0.084 Uiso 1 1 calc R . .
C15 C -0.5284(11) 0.5445(11) -0.3860(3) 0.070(5) Uani 1 1 d G . .
H15 H -0.4677 0.6142 -0.3982 0.084 Uiso 1 1 calc R . .
C16 C -0.611(2) 0.406(2) -0.2678(5) 0.072(6) Uani 1 1 d . . .
O21 O -0.2308(12) 0.3445(12) -0.1092(4) 0.071(3) Uani 1 1 d . . .
O22 O -0.113(2) 0.5710(19) -0.0992(10) 0.209(12) Uani 1 1 d . . .
N21 N 0.2219(9) 0.1762(9) -0.0192(3) 0.079(5) Uani 1 1 d G . .
C21 C 0.2314(9) 0.3336(10) -0.0226(3) 0.086(6) Uani 1 1 d G . .
H21 H 0.3152 0.3839 -0.0103 0.103 Uiso 1 1 calc R . .
C22 C 0.1155(11) 0.4160(8) -0.0443(3) 0.120(9) Uani 1 1 d G . .
H22 H 0.1218 0.5214 -0.0466 0.144 Uiso 1 1 calc R . .
C23 C -0.0099(8) 0.3410(11) -0.0627(3) 0.034(3) Uani 1 1 d G . .
C24 C -0.0194(8) 0.1836(11) -0.0593(4) 0.143(14) Uani 1 1 d G . .
H24 H -0.1033 0.1334 -0.0716 0.172 Uiso 1 1 calc R . .
C25 C 0.0965(11) 0.1012(8) -0.0376(3) 0.079(6) Uani 1 1 d G . .
H25 H 0.0902 -0.0042 -0.0353 0.095 Uiso 1 1 calc R . .
C26 C -0.117(2) 0.437(3) -0.0914(6) 0.099(7) 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 Cu1 2.631(2) 3_464 ?
I1 Cu1 2.696(2) . ?
Cu1 N11 2.038(7) . ?
Cu1 N21 2.048(7) 4_465 ?
Cu1 I1 2.631(2) 3_464 ?
Cu1 Cu1 2.632(4) 3_464 ?
C1 O21 1.390(12) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 O11 1.3698 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
O11 C16 1.345(19) . ?
O12 C16 1.19(2) . ?
N11 C11 1.3900 . ?
N11 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C16 1.580(17) . ?
C14 C15 1.3900 . ?
O21 C26 1.39(2) . ?
O22 C26 1.20(3) . ?
N21 C21 1.3900 . ?
N21 C25 1.3900 . ?
N21 Cu1 2.048(7) 4_666 ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C26 1.49(2) . ?
C24 C25 1.3900 . ?

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 Cu1 59.19(8) 3_464 . ?
N11 Cu1 N21 116.0(4) . 4_465 ?
N11 Cu1 I1 105.8(3) . 3_464 ?
N21 Cu1 I1 107.5(3) 4_465 3_464 ?
N11 Cu1 Cu1 119.1(3) . 3_464 ?
N21 Cu1 Cu1 124.7(3) 4_465 3_464 ?
I1 Cu1 Cu1 61.65(8) 3_464 3_464 ?
N11 Cu1 I1 102.1(3) . . ?
N21 Cu1 I1 105.2(3) 4_465 . ?
I1 Cu1 I1 120.81(8) 3_464 . ?
Cu1 Cu1 I1 59.16(8) 3_464 . ?
O21 C1 C2 117.2(8) . . ?
O21 C1 C6 122.8(8) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
O11 C3 C2 122.7 . . ?
O11 C3 C4 117.2 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C16 O11 C3 117.9(8) . . ?
C11 N11 C15 120.0 . . ?
C11 N11 Cu1 116.4(5) . . ?
C15 N11 Cu1 122.7(5) . . ?
C12 C11 N11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C16 120.5(11) . . ?
C12 C13 C16 119.5(11) . . ?
C13 C14 C15 120.0 . . ?
C14 C15 N11 120.0 . . ?
O12 C16 O11 128.3(13) . . ?
O12 C16 C13 122.4(14) . . ?
O11 C16 C13 109.3(15) . . ?
C1 O21 C26 116.6(14) . . ?
C21 N21 C25 120.0 . . ?
C21 N21 Cu1 119.9(5) . 4_666 ?
C25 N21 Cu1 119.9(5) . 4_666 ?
N21 C21 C22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C26 115.1(11) . . ?
C24 C23 C26 124.1(11) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 N21 120.0 . . ?
O22 C26 O21 123(2) . . ?
O22 C26 C23 129.3(18) . . ?
O21 C26 C23 108.2(19) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.242
_database_code_depnum_ccdc_archive 'CCDC 981869'

data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 Cu2 I2 N6 O12'
_chemical_formula_weight         1267.69

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'
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)/n

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

_cell_length_a                   9.608(2)
_cell_length_b                   8.3895(18)
_cell_length_c                   30.122(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.841(6)
_cell_angle_gamma                90.00
_cell_volume                     2405.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4049
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      24.99

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            25487
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4049
_reflns_number_gt                3761
_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)+(0.0786P)²+79.3853P] 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         4049
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2384
_refine_ls_wR_factor_gt          0.2364
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.13096(19) 0.9365(2) 0.02053(5) 0.0416(4) Uani 1 1 d . . .
I1 I 0.89132(9) 0.76880(10) 0.01263(3) 0.0389(3) Uani 1 1 d . . .
O1 O 1.6285(11) 0.6488(13) -0.1066(3) 0.051(3) Uani 1 1 d . . .
O2 O 1.7861(10) 0.5252(16) -0.2466(3) 0.056(3) Uani 1 1 d . . .
C1 C 1.7291(14) 0.569(2) -0.1296(4) 0.045(3) Uani 1 1 d . . .
C2 C 1.7008(16) 0.577(2) -0.1760(5) 0.053(4) Uani 1 1 d . . .
H2 H 1.6187 0.6223 -0.1905 0.063 Uiso 1 1 calc R . .
C3 C 1.8046(16) 0.512(2) -0.1999(4) 0.052(4) Uani 1 1 d . . .
C4 C 1.9232(16) 0.453(2) -0.1788(5) 0.059(4) Uani 1 1 d . . .
H4 H 1.9904 0.4137 -0.1954 0.071 Uiso 1 1 calc R . .
C5 C 1.9503(16) 0.449(3) -0.1311(5) 0.063(5) Uani 1 1 d . . .
H5 H 2.0329 0.4049 -0.1163 0.076 Uiso 1 1 calc R . .
C6 C 1.8494(15) 0.512(2) -0.1075(4) 0.049(4) Uani 1 1 d . . .
H6 H 1.8649 0.5143 -0.0764 0.059 Uiso 1 1 calc R . .
O11 O 1.5628(15) 0.4147(15) -0.0813(5) 0.086(5) Uani 1 1 d . . .
N11 N 1.2670(12) 0.8167(13) -0.0138(4) 0.038(2) Uani 1 1 d . . .
C11 C 1.2605(17) 0.6612(18) -0.0180(6) 0.057(4) Uani 1 1 d . . .
H11 H 1.1908 0.6072 -0.0055 0.069 Uiso 1 1 calc R . .
C12 C 1.3518(18) 0.5728(17) -0.0403(5) 0.052(4) Uani 1 1 d . . .
H12 H 1.3427 0.4626 -0.0425 0.062 Uiso 1 1 calc R . .
C13 C 1.4557(14) 0.6500(18) -0.0590(5) 0.044(3) Uani 1 1 d . . .
C14 C 1.4633(16) 0.8142(19) -0.0536(5) 0.052(4) Uani 1 1 d . . .
H14 H 1.5317 0.8721 -0.0657 0.062 Uiso 1 1 calc R . .
C15 C 1.3695(15) 0.8912(19) -0.0304(5) 0.049(4) Uani 1 1 d . . .
H15 H 1.3786 1.0007 -0.0263 0.058 Uiso 1 1 calc R . .
C16 C 1.5563(16) 0.553(2) -0.0812(5) 0.048(4) Uani 1 1 d . . .
O21 O 1.5912(16) 0.379(2) -0.2555(4) 0.090(5) Uani 1 1 d . . .
N21 N 1.6642(12) 0.5279(13) -0.4114(3) 0.036(2) Uani 1 1 d . . .
C21 C 1.5783(17) 0.427(2) -0.3943(4) 0.055(4) Uani 1 1 d . . .
H21 H 1.5134 0.3697 -0.4139 0.066 Uiso 1 1 calc R . .
C22 C 1.5815(16) 0.402(2) -0.3481(5) 0.056(4) Uani 1 1 d . . .
H22 H 1.5187 0.3323 -0.3374 0.068 Uiso 1 1 calc R . .
C23 C 1.6773(14) 0.4819(16) -0.3196(4) 0.037(3) Uani 1 1 d . . .
C24 C 1.7665(17) 0.587(2) -0.3363(4) 0.049(4) Uani 1 1 d . . .
H24 H 1.8309 0.6464 -0.3171 0.059 Uiso 1 1 calc R . .
C25 C 1.7585(15) 0.6032(19) -0.3824(5) 0.046(3) Uani 1 1 d . . .
H25 H 1.8226 0.6702 -0.3936 0.056 Uiso 1 1 calc R . .
C26 C 1.6776(16) 0.4570(19) -0.2707(4) 0.045(3) Uani 1 1 d . . .
O101 O 1.428(3) -0.204(4) -0.2287(10) 0.194(14) Uani 1 1 d . . .
O102 O 1.305(3) -0.286(3) -0.1775(14) 0.21(2) Uani 1 1 d . . .
N100 N 1.355(3) -0.182(5) -0.1943(14) 0.161(15) Uani 1 1 d . . .
C100 C 1.329(2) -0.015(3) -0.1842(8) 0.090(7) Uani 1 1 d . . .
C101 C 1.373(3) 0.106(5) -0.2117(9) 0.113(10) Uani 1 1 d . . .
H101 H 1.4140 0.0854 -0.2375 0.135 Uiso 1 1 calc R . .
C102 C 1.350(3) 0.258(4) -0.1966(10) 0.108(9) Uani 1 1 d . . .
H102 H 1.3753 0.3433 -0.2135 0.129 Uiso 1 1 calc R . .
C103 C 1.297(3) 0.289(4) -0.1609(10) 0.119(10) Uani 1 1 d . . .
H103 H 1.2804 0.3942 -0.1537 0.143 Uiso 1 1 calc R . .
C104 C 1.264(4) 0.169(4) -0.1330(10) 0.125(11) Uani 1 1 d . . .
H104 H 1.2315 0.1926 -0.1060 0.150 Uiso 1 1 calc R . .
C105 C 1.277(2) 0.021(4) -0.1451(7) 0.097(8) Uani 1 1 d . . .
H105 H 1.2519 -0.0609 -0.1270 0.117 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N21 2.052(10) 4_576 ?
Cu1 N11 2.038(11) . ?
Cu1 I1 2.664(2) 3_775 ?
Cu1 I1 2.681(2) . ?
Cu1 Cu1 2.854(4) 3_775 ?
I1 Cu1 2.664(2) 3_775 ?
O1 C16 1.366(19) . ?
O1 C1 1.429(16) . ?
O2 C26 1.318(18) . ?
O2 C3 1.397(16) . ?
C1 C6 1.34(2) . ?
C1 C2 1.39(2) . ?
C2 C3 1.42(2) . ?
C3 C4 1.32(2) . ?
C4 C5 1.43(2) . ?
C5 C6 1.38(2) . ?
O11 C16 1.159(19) . ?
N11 C15 1.322(19) . ?
N11 C11 1.311(19) . ?
C11 C12 1.39(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.39(2) . ?
C13 C16 1.491(17) . ?
C14 C15 1.375(19) . ?
O21 C26 1.197(19) . ?
N21 C25 1.330(18) . ?
N21 C21 1.336(18) . ?
N21 Cu1 2.052(10) 4_675 ?
C21 C22 1.404(19) . ?
C22 C23 1.35(2) . ?
C23 C24 1.37(2) . ?
C23 C26 1.485(17) . ?
C24 C25 1.388(19) . ?
O101 N100 1.35(4) . ?
O102 N100 1.15(5) . ?
N100 C100 1.46(4) . ?
C100 C105 1.37(3) . ?
C100 C101 1.41(4) . ?
C101 C102 1.38(4) . ?
C102 C103 1.28(4) . ?
C103 C104 1.38(4) . ?
C104 C105 1.30(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Cu1 N11 123.7(5) 4_576 . ?
N21 Cu1 I1 103.5(3) 4_576 3_775 ?
N11 Cu1 I1 107.0(3) . 3_775 ?
N21 Cu1 I1 100.4(3) 4_576 . ?
N11 Cu1 I1 107.4(3) . . ?
I1 Cu1 I1 115.44(7) 3_775 . ?
N21 Cu1 Cu1 112.7(3) 4_576 3_775 ?
N11 Cu1 Cu1 123.6(3) . 3_775 ?
I1 Cu1 Cu1 58.00(6) 3_775 3_775 ?
I1 Cu1 Cu1 57.44(6) . 3_775 ?
Cu1 I1 Cu1 64.56(7) 3_775 . ?
C16 O1 C1 115.1(12) . . ?
C26 O2 C3 120.2(12) . . ?
C6 C1 C2 123.6(13) . . ?
C6 C1 O1 121.5(12) . . ?
C2 C1 O1 114.3(13) . . ?
C1 C2 C3 116.0(14) . . ?
C4 C3 O2 119.8(13) . . ?
C4 C3 C2 121.3(13) . . ?
O2 C3 C2 118.6(13) . . ?
C3 C4 C5 121.5(14) . . ?
C6 C5 C4 117.6(14) . . ?
C1 C6 C5 120.0(13) . . ?
C15 N11 C11 117.5(12) . . ?
C15 N11 Cu1 121.5(9) . . ?
C11 N11 Cu1 121.0(10) . . ?
N11 C11 C12 123.6(14) . . ?
C13 C12 C11 119.2(13) . . ?
C12 C13 C14 116.7(13) . . ?
C12 C13 C16 118.5(14) . . ?
C14 C13 C16 124.7(14) . . ?
C15 C14 C13 119.8(15) . . ?
N11 C15 C14 123.1(15) . . ?
O11 C16 O1 123.9(13) . . ?
O11 C16 C13 125.9(15) . . ?
O1 C16 C13 109.7(13) . . ?
C25 N21 C21 116.7(11) . . ?
C25 N21 Cu1 125.9(9) . 4_675 ?
C21 N21 Cu1 117.2(9) . 4_675 ?
N21 C21 C22 123.0(13) . . ?
C23 C22 C21 118.7(14) . . ?
C22 C23 C24 119.4(12) . . ?
C22 C23 C26 118.1(13) . . ?
C24 C23 C26 122.4(13) . . ?
C25 C24 C23 118.5(13) . . ?
N21 C25 C24 123.5(13) . . ?
O21 C26 O2 124.3(13) . . ?
O21 C26 C23 123.3(14) . . ?
O2 C26 C23 112.3(12) . . ?
O102 N100 O101 122(4) . . ?
O102 N100 C100 123(4) . . ?
O101 N100 C100 115(4) . . ?
C105 C100 C101 121(3) . . ?
C105 C100 N100 119(3) . . ?
C101 C100 N100 120(3) . . ?
C102 C101 C100 113(2) . . ?
C103 C102 C101 124(3) . . ?
C102 C103 C104 121(3) . . ?
C105 C104 C103 119(3) . . ?
C104 C105 C100 121(3) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.711
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.221
_database_code_depnum_ccdc_archive 'CCDC 981870'

data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H34 Cu2 I2 N6 O8'
_chemical_formula_weight         1227.71

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'
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)/n

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

_cell_length_a                   9.470(3)
_cell_length_b                   8.587(3)
_cell_length_c                   30.417(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.186(12)
_cell_angle_gamma                90.00
_cell_volume                     2434.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4422
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            25947
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4422
_reflns_number_gt                2965
_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)+(0.1249P)²+76.0509P] 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     SHELXL
_refine_ls_extinction_coef       0.042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4422
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.1335
_refine_ls_wR_factor_ref         0.3166
_refine_ls_wR_factor_gt          0.2975
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.1299(3) 0.9366(3) 0.02046(7) 0.0485(7) Uani 1 1 d . . .
I1 I 0.88499(14) 0.77566(14) 0.01432(4) 0.0507(6) Uani 1 1 d . . .
O1 O 1.6349(15) 0.6461(17) -0.1058(5) 0.061(4) Uani 1 1 d . . .
O2 O 1.7874(15) 0.534(2) -0.2464(4) 0.072(4) Uani 1 1 d . . .
C1 C 1.732(2) 0.570(2) -0.1290(6) 0.057(5) Uani 1 1 d . . .
C2 C 1.703(3) 0.576(3) -0.1756(7) 0.071(6) Uani 1 1 d . . .
H2 H 1.6166 0.6161 -0.1906 0.085 Uiso 1 1 calc R . .
C3 C 1.805(2) 0.520(3) -0.1995(5) 0.058(5) Uani 1 1 d . . .
C4 C 1.928(2) 0.446(4) -0.1792(7) 0.080(8) Uani 1 1 d . . .
H4 H 1.9888 0.3957 -0.1956 0.096 Uiso 1 1 calc R . .
C5 C 1.958(3) 0.449(3) -0.1313(7) 0.078(7) Uani 1 1 d . . .
H5 H 2.0445 0.4108 -0.1158 0.094 Uiso 1 1 calc R . .
C6 C 1.854(2) 0.512(3) -0.1078(6) 0.057(5) Uani 1 1 d . . .
H6 H 1.8726 0.5126 -0.0768 0.069 Uiso 1 1 calc R . .
O11 O 1.562(2) 0.4173(18) -0.0813(6) 0.087(5) Uani 1 1 d . . .
N11 N 1.2678(17) 0.8115(17) -0.0116(6) 0.055(4) Uani 1 1 d . . .
C11 C 1.261(2) 0.659(2) -0.0179(6) 0.059(5) Uani 1 1 d . . .
H11 H 1.1897 0.6049 -0.0070 0.070 Uiso 1 1 calc R . .
C12 C 1.352(2) 0.574(2) -0.0392(7) 0.060(5) Uani 1 1 d . . .
H12 H 1.3403 0.4662 -0.0415 0.072 Uiso 1 1 calc R . .
C13 C 1.459(2) 0.645(2) -0.0574(7) 0.055(5) Uani 1 1 d . . .
C14 C 1.465(2) 0.805(2) -0.0514(6) 0.057(5) Uani 1 1 d . . .
H14 H 1.5347 0.8625 -0.0622 0.069 Uiso 1 1 calc R . .
C15 C 1.3682(18) 0.882(2) -0.0296(6) 0.048(4) Uani 1 1 d . . .
H15 H 1.3744 0.9900 -0.0275 0.058 Uiso 1 1 calc R . .
C16 C 1.560(2) 0.553(2) -0.0814(6) 0.056(5) Uani 1 1 d . . .
O21 O 1.585(3) 0.397(3) -0.2551(5) 0.131(10) Uani 1 1 d . . .
N21 N 1.6670(15) 0.5263(15) -0.4112(4) 0.040(3) Uani 1 1 d . . .
C21 C 1.583(2) 0.424(3) -0.3945(6) 0.060(6) Uani 1 1 d . . .
H21 H 1.5213 0.3625 -0.4148 0.072 Uiso 1 1 calc R . .
C22 C 1.580(2) 0.402(3) -0.3489(6) 0.069(6) Uani 1 1 d . . .
H22 H 1.5131 0.3372 -0.3391 0.083 Uiso 1 1 calc R . .
C23 C 1.680(2) 0.481(2) -0.3199(5) 0.048(4) Uani 1 1 d . . .
C24 C 1.765(2) 0.592(2) -0.3368(6) 0.058(5) Uani 1 1 d . . .
H24 H 1.8254 0.6572 -0.3174 0.070 Uiso 1 1 calc R . .
C25 C 1.759(2) 0.604(2) -0.3838(6) 0.058(5) Uani 1 1 d . . .
H25 H 1.8231 0.6688 -0.3948 0.070 Uiso 1 1 calc R . .
C26 C 1.678(2) 0.459(3) -0.2712(7) 0.065(6) Uani 1 1 d . . .
N100 N 1.230(4) 0.148(5) -0.3402(14) 0.158(14) Uani 1 1 d . . .
C101 C 1.198(3) 0.447(3) -0.3277(10) 0.084(7) Uani 1 1 d . . .
C102 C 1.215(4) 0.555(5) -0.3596(10) 0.110(10) Uani 1 1 d . . .
H102 H 1.2405 0.5214 -0.3862 0.132 Uiso 1 1 calc R . .
C103 C 1.196(4) 0.705(6) -0.3535(18) 0.141(17) Uani 1 1 d . . .
H103 H 1.2084 0.7759 -0.3756 0.169 Uiso 1 1 calc R . .
C104 C 1.157(4) 0.756(5) -0.3126(19) 0.142(19) Uani 1 1 d . . .
H104 H 1.1443 0.8618 -0.3078 0.170 Uiso 1 1 calc R . .
C105 C 1.139(3) 0.650(6) -0.2806(12) 0.112(12) Uani 1 1 d . . .
H105 H 1.1176 0.6820 -0.2532 0.135 Uiso 1 1 calc R . .
C106 C 1.153(3) 0.490(5) -0.2903(11) 0.105(10) Uani 1 1 d . . .
H106 H 1.1315 0.4144 -0.2706 0.126 Uiso 1 1 calc R . .
C107 C 1.215(4) 0.280(6) -0.3346(13) 0.118(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N11 2.064(16) . ?
Cu1 N21 2.070(12) 4_576 ?
Cu1 I1 2.678(3) . ?
Cu1 I1 2.682(3) 3_775 ?
Cu1 Cu1 2.776(5) 3_775 ?
I1 Cu1 2.682(3) 3_775 ?
O1 C16 1.37(2) . ?
O1 C1 1.41(2) . ?
O2 C26 1.33(3) . ?
O2 C3 1.41(2) . ?
C1 C6 1.32(3) . ?
C1 C2 1.40(3) . ?
C2 C3 1.39(3) . ?
C3 C4 1.38(3) . ?
C4 C5 1.43(3) . ?
C5 C6 1.42(3) . ?
O11 C16 1.16(2) . ?
N11 C15 1.33(2) . ?
N11 C11 1.32(3) . ?
C11 C12 1.37(3) . ?
C12 C13 1.39(3) . ?
C13 C14 1.39(3) . ?
C13 C16 1.52(2) . ?
C14 C15 1.39(2) . ?
O21 C26 1.21(3) . ?
N21 C25 1.28(2) . ?
N21 C21 1.35(2) . ?
N21 Cu1 2.070(12) 4_675 ?
C21 C22 1.41(3) . ?
C22 C23 1.35(3) . ?
C23 C24 1.41(3) . ?
C23 C26 1.50(3) . ?
C24 C25 1.43(3) . ?
N100 C107 1.16(5) . ?
C101 C106 1.33(4) . ?
C101 C102 1.37(4) . ?
C101 C107 1.47(5) . ?
C102 C103 1.31(5) . ?
C103 C104 1.43(6) . ?
C104 C105 1.37(6) . ?
C105 C106 1.42(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cu1 N21 123.1(6) . 4_576 ?
N11 Cu1 I1 108.1(4) . . ?
N21 Cu1 I1 98.1(4) 4_576 . ?
N11 Cu1 I1 106.7(5) . 3_775 ?
N21 Cu1 I1 104.0(4) 4_576 3_775 ?
I1 Cu1 I1 117.61(9) . 3_775 ?
N11 Cu1 Cu1 125.2(5) . 3_775 ?
N21 Cu1 Cu1 111.7(4) 4_576 3_775 ?
I1 Cu1 Cu1 58.87(9) . 3_775 ?
I1 Cu1 Cu1 58.74(9) 3_775 3_775 ?
Cu1 I1 Cu1 62.39(9) . 3_775 ?
C16 O1 C1 116.2(15) . . ?
C26 O2 C3 118.2(17) . . ?
C6 C1 C2 120.3(19) . . ?
C6 C1 O1 121.5(17) . . ?
C2 C1 O1 117.6(19) . . ?
C1 C2 C3 119(2) . . ?
C4 C3 O2 115.7(16) . . ?
C4 C3 C2 122.4(18) . . ?
O2 C3 C2 121.9(18) . . ?
C3 C4 C5 116.5(19) . . ?
C6 C5 C4 119(2) . . ?
C1 C6 C5 121.6(18) . . ?
C15 N11 C11 114.2(17) . . ?
C15 N11 Cu1 121.2(11) . . ?
C11 N11 Cu1 124.6(15) . . ?
N11 C11 C12 125.5(19) . . ?
C13 C12 C11 121.1(18) . . ?
C12 C13 C14 113.4(17) . . ?
C12 C13 C16 121.9(18) . . ?
C14 C13 C16 125(2) . . ?
C15 C14 C13 122(2) . . ?
N11 C15 C14 124.2(17) . . ?
O11 C16 O1 125.0(17) . . ?
O11 C16 C13 122(2) . . ?
O1 C16 C13 112.5(17) . . ?
C25 N21 C21 118.4(15) . . ?
C25 N21 Cu1 123.3(12) . 4_675 ?
C21 N21 Cu1 118.2(11) . 4_675 ?
N21 C21 C22 125.0(18) . . ?
C23 C22 C21 116(2) . . ?
C22 C23 C24 118.9(17) . . ?
C22 C23 C26 117.0(18) . . ?
C24 C23 C26 123.6(17) . . ?
C23 C24 C25 119.3(17) . . ?
N21 C25 C24 121.3(18) . . ?
O21 C26 O2 122(2) . . ?
O21 C26 C23 126(2) . . ?
O2 C26 C23 110.9(17) . . ?
C106 C101 C102 121(3) . . ?
C106 C101 C107 117(3) . . ?
C102 C101 C107 122(3) . . ?
C103 C102 C101 122(4) . . ?
C102 C103 C104 119(4) . . ?
C105 C104 C103 120(4) . . ?
C104 C105 C106 118(4) . . ?
C101 C106 C105 120(3) . . ?
N100 C107 C101 180(5) . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.923
_refine_diff_density_max         2.888
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.230
_database_code_depnum_ccdc_archive 'CCDC 981871'

data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 Br2 Cu2 I2 N4 O8'
_chemical_formula_weight         1335.49

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'
Br Br -0.2901 2.4595 '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'
Cu Cu 0.3201 1.2651 '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)/n

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

_cell_length_a                   9.6255(19)
_cell_length_b                   8.4480(17)
_cell_length_c                   29.784(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.921(7)
_cell_angle_gamma                90.00
_cell_volume                     2413.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4859
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      26.27

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            29986
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         26.27
_reflns_number_total             4859
_reflns_number_gt                3353
_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)+(0.1000P)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         4859
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_restrained_S_all      1.397
_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 -0.61194(6) 1.27261(7) 0.013975(19) 0.0582(3) Uani 1 1 d . . .
Cu1 Cu -0.37446(11) 1.43758(12) 0.02070(3) 0.0566(3) Uani 1 1 d . . .
O1 O 0.1514(6) 1.1427(8) -0.1020(2) 0.0664(16) Uani 1 1 d . . .
O2 O 0.2960(7) 1.0147(11) -0.2472(2) 0.089(2) Uani 1 1 d . . .
O11 O 0.0624(10) 0.9127(9) -0.0828(4) 0.121(4) Uani 1 1 d . . .
N11 N -0.2320(8) 1.3153(9) -0.0124(2) 0.0582(18) Uani 1 1 d . . .
C11 C -0.1251(10) 1.3873(12) -0.0283(4) 0.075(3) Uani 1 1 d . . .
H11 H -0.1172 1.4964 -0.0247 0.090 Uiso 1 1 calc R . .
C12 C -0.0232(10) 1.3080(12) -0.0501(4) 0.073(3) Uani 1 1 d . . .
H12 H 0.0515 1.3631 -0.0604 0.087 Uiso 1 1 calc R . .
C13 C -0.0349(9) 1.1453(11) -0.0564(3) 0.058(2) Uani 1 1 d . . .
C14 C -0.1455(11) 1.0713(11) -0.0391(4) 0.075(3) Uani 1 1 d . . .
H14 H -0.1546 0.9620 -0.0414 0.090 Uiso 1 1 calc R . .
C15 C -0.2435(10) 1.1577(12) -0.0181(3) 0.069(2) Uani 1 1 d . . .
H15 H -0.3194 1.1054 -0.0077 0.083 Uiso 1 1 calc R . .
C16 C 0.0642(10) 1.0487(12) -0.0803(3) 0.068(2) Uani 1 1 d . . .
C1 C 0.2458(10) 1.0648(12) -0.1272(3) 0.067(2) Uani 1 1 d . . .
C2 C 0.2180(10) 1.0674(13) -0.1741(3) 0.068(3) Uani 1 1 d . . .
H2 H 0.1364 1.1130 -0.1872 0.081 Uiso 1 1 calc R . .
C3 C 0.3113(10) 1.0029(14) -0.2001(3) 0.070(3) Uani 1 1 d . . .
C4 C 0.4360(11) 0.9348(15) -0.1803(3) 0.082(3) Uani 1 1 d . . .
H4 H 0.5008 0.8916 -0.1982 0.098 Uiso 1 1 calc R . .
C5 C 0.4603(12) 0.9335(16) -0.1341(3) 0.090(4) Uani 1 1 d . . .
H5 H 0.5421 0.8897 -0.1205 0.108 Uiso 1 1 calc R . .
C6 C 0.3629(10) 0.9972(15) -0.1081(3) 0.075(3) Uani 1 1 d . . .
H6 H 0.3782 0.9935 -0.0768 0.090 Uiso 1 1 calc R . .
O21 O 0.1006(13) 0.8791(14) -0.2513(3) 0.142(4) Uani 1 1 d . . .
N21 N 0.1631(7) 1.0244(8) -0.4115(2) 0.0531(16) Uani 1 1 d . . .
C21 C 0.2609(10) 1.0920(11) -0.3848(3) 0.061(2) Uani 1 1 d . . .
H21 H 0.3255 1.1557 -0.3977 0.074 Uiso 1 1 calc R . .
C22 C 0.2732(10) 1.0729(12) -0.3374(3) 0.069(3) Uani 1 1 d . . .
H22 H 0.3438 1.1237 -0.3196 0.082 Uiso 1 1 calc R . .
C23 C 0.1810(10) 0.9802(11) -0.3186(3) 0.062(2) Uani 1 1 d . . .
C24 C 0.0835(13) 0.9057(14) -0.3453(3) 0.089(3) Uani 1 1 d . . .
H24 H 0.0205 0.8386 -0.3329 0.106 Uiso 1 1 calc R . .
C25 C 0.0761(11) 0.9283(12) -0.3914(3) 0.074(3) Uani 1 1 d . . .
H25 H 0.0078 0.8745 -0.4094 0.088 Uiso 1 1 calc R . .
C26 C 0.1849(13) 0.9509(13) -0.2697(3) 0.077(3) Uani 1 1 d . . .
Br2 Br 0.1589(15) 0.7583(15) 0.2075(5) 0.286(6) Uiso 0.35 1 d P . .
Br1 Br 0.2262(5) 0.8002(6) 0.16407(19) 0.2123(18) Uiso 0.65 1 d P . .
C101 C 0.1938(16) 0.5775(13) 0.1661(7) 0.186(9) Uiso 1 1 d G . .
C102 C 0.1448(16) 0.5281(18) 0.2064(5) 0.204(10) Uiso 1 1 d G . .
H102 H 0.1267 0.6022 0.2283 0.244 Uiso 1 1 calc R . .
C103 C 0.1227(16) 0.368(2) 0.2140(5) 0.203(9) Uiso 1 1 d G . .
H103 H 0.0899 0.3351 0.2409 0.243 Uiso 1 1 calc R . .
C104 C 0.1496(16) 0.2574(13) 0.1813(6) 0.166(8) Uiso 1 1 d G . .
H104 H 0.1349 0.1504 0.1864 0.199 Uiso 1 1 calc R . .
C105 C 0.1987(15) 0.3068(18) 0.1410(5) 0.184(8) Uiso 1 1 d G . .
H105 H 0.2167 0.2328 0.1192 0.221 Uiso 1 1 calc R . .
C106 C 0.2207(15) 0.467(2) 0.1334(5) 0.201(10) Uiso 1 1 d G . .
H106 H 0.2535 0.4999 0.1065 0.241 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 2.6562(13) 3_485 ?
I1 Cu1 2.6701(13) . ?
Cu1 N11 2.037(7) . ?
Cu1 N21 2.047(7) 4_586 ?
Cu1 I1 2.6562(13) 3_485 ?
Cu1 Cu1 2.822(2) 3_485 ?
O1 C16 1.361(11) . ?
O1 C1 1.392(11) . ?
O2 C26 1.326(13) . ?
O2 C3 1.402(10) . ?
O11 C16 1.151(11) . ?
N11 C11 1.318(11) . ?
N11 C15 1.345(12) . ?
C11 C12 1.394(13) . ?
C12 C13 1.390(13) . ?
C13 C14 1.373(12) . ?
C13 C16 1.482(12) . ?
C14 C15 1.383(13) . ?
C1 C6 1.345(13) . ?
C1 C2 1.402(12) . ?
C2 C3 1.348(13) . ?
C3 C4 1.414(14) . ?
C4 C5 1.375(13) . ?
C5 C6 1.377(14) . ?
O21 C26 1.185(12) . ?
N21 C21 1.309(11) . ?
N21 C25 1.342(11) . ?
N21 Cu1 2.047(7) 4_685 ?
C21 C22 1.417(12) . ?
C22 C23 1.341(13) . ?
C23 C24 1.334(14) . ?
C23 C26 1.477(13) . ?
C24 C25 1.382(13) . ?
Br2 Br1 1.537(15) . ?
Br2 C101 2.01(2) . ?
Br2 C102 1.949(18) . ?
Br1 C101 1.909(11) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?

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 Cu1 63.98(4) 3_485 . ?
N11 Cu1 N21 119.2(3) . 4_586 ?
N11 Cu1 I1 107.0(2) . 3_485 ?
N21 Cu1 I1 103.75(19) 4_586 3_485 ?
N11 Cu1 I1 107.8(2) . . ?
N21 Cu1 I1 103.5(2) 4_586 . ?
I1 Cu1 I1 116.02(4) 3_485 . ?
N11 Cu1 Cu1 124.4(2) . 3_485 ?
N21 Cu1 Cu1 116.4(2) 4_586 3_485 ?
I1 Cu1 Cu1 58.25(4) 3_485 3_485 ?
I1 Cu1 Cu1 57.77(4) . 3_485 ?
C16 O1 C1 116.0(8) . . ?
C26 O2 C3 119.1(8) . . ?
C11 N11 C15 118.0(7) . . ?
C11 N11 Cu1 121.2(6) . . ?
C15 N11 Cu1 120.8(6) . . ?
N11 C11 C12 123.2(9) . . ?
C13 C12 C11 119.1(9) . . ?
C14 C13 C12 117.1(8) . . ?
C14 C13 C16 118.7(8) . . ?
C12 C13 C16 124.2(8) . . ?
C15 C14 C13 120.7(9) . . ?
N11 C15 C14 121.8(8) . . ?
O11 C16 O1 123.9(9) . . ?
O11 C16 C13 125.1(9) . . ?
O1 C16 C13 110.8(8) . . ?
C6 C1 C2 120.7(9) . . ?
C6 C1 O1 122.3(9) . . ?
C2 C1 O1 116.9(9) . . ?
C3 C2 C1 119.0(9) . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 O2 121.8(9) . . ?
C4 C3 O2 117.3(8) . . ?
C3 C4 C5 119.1(9) . . ?
C4 C5 C6 119.6(10) . . ?
C1 C6 C5 120.9(9) . . ?
C21 N21 C25 116.0(7) . . ?
C21 N21 Cu1 125.9(6) . 4_685 ?
C25 N21 Cu1 118.0(6) . 4_685 ?
N21 C21 C22 123.3(9) . . ?
C23 C22 C21 118.7(9) . . ?
C24 C23 C22 118.9(9) . . ?
C24 C23 C26 117.8(9) . . ?
C22 C23 C26 123.2(9) . . ?
C23 C24 C25 120.1(10) . . ?
N21 C25 C24 123.0(9) . . ?
O21 C26 O2 122.0(10) . . ?
O21 C26 C23 125.6(11) . . ?
O2 C26 C23 112.4(9) . . ?
Br1 Br2 C101 63.5(8) . . ?
Br1 Br2 C102 104.4(10) . . ?
C101 Br2 C102 41.1(3) . . ?
Br2 Br1 C101 70.4(8) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 Br1 113.1(12) . . ?
C106 C101 Br1 126.8(12) . . ?
C102 C101 Br2 67.2(11) . . ?
C106 C101 Br2 172.8(11) . . ?
Br1 C101 Br2 46.1(5) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 Br2 71.8(12) . . ?
C103 C102 Br2 168.2(11) . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.27
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.079
_refine_diff_density_min         -2.183
_refine_diff_density_rms         0.162
_database_code_depnum_ccdc_archive 'CCDC 981872'

data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29 Cl3 Cu F12 N4 O10 P2'
_chemical_formula_weight         1149.47

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   17.615(3)
_cell_length_b                   15.560(2)
_cell_length_c                   19.211(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.087(4)
_cell_angle_gamma                90.00
_cell_volume                     4768.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4523
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      26.00

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2308
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            28598
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4523
_reflns_number_gt                3141
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4523
_refine_ls_number_parameters     364
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2448
_refine_ls_wR_factor_gt          0.2175
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.87673(3) 0.7500 0.0542(3) Uani 1 2 d S . .
P101 P 0.12356(11) 0.72237(12) 0.63376(10) 0.0975(5) Uani 1 1 d . . .
O1W O 0.8731(3) 0.3837(2) 0.7779(3) 0.0979(13) Uani 1 1 d . . .
O1 O 0.39878(19) 0.52255(17) 0.50850(18) 0.0696(8) Uani 1 1 d . . .
O2 O 0.3464(2) 0.22429(17) 0.50012(18) 0.0739(9) Uani 1 1 d . . .
C1 C 0.3668(3) 0.4491(3) 0.4631(2) 0.0632(10) Uani 1 1 d . . .
C2 C 0.3724(3) 0.3726(2) 0.5022(2) 0.0643(11) Uani 1 1 d . . .
H2 H 0.3957 0.3709 0.5556 0.077 Uiso 1 1 calc R . .
C3 C 0.3421(3) 0.2996(2) 0.4590(2) 0.0615(10) Uani 1 1 d . . .
C4 C 0.3049(3) 0.3018(3) 0.3792(2) 0.0680(11) Uani 1 1 d . . .
H4 H 0.2829 0.2523 0.3507 0.082 Uiso 1 1 calc R . .
C5 C 0.3015(3) 0.3798(3) 0.3432(2) 0.0694(12) Uani 1 1 d . . .
H5 H 0.2779 0.3817 0.2898 0.083 Uiso 1 1 calc R . .
C6 C 0.3318(3) 0.4539(3) 0.3836(3) 0.0690(11) Uani 1 1 d . . .
H6 H 0.3290 0.5058 0.3586 0.083 Uiso 1 1 calc R . .
O11 O 0.2688(2) 0.5702(2) 0.4769(3) 0.1048(14) Uani 1 1 d . . .
N11 N 0.4505(2) 0.78222(18) 0.6713(2) 0.0560(8) Uani 1 1 d . . .
C11 C 0.3676(3) 0.7701(3) 0.6352(3) 0.0716(12) Uani 1 1 d . . .
H11 H 0.3324 0.8081 0.6449 0.086 Uiso 1 1 calc R . .
C12 C 0.3325(3) 0.7041(3) 0.5848(3) 0.0746(13) Uani 1 1 d . . .
H12 H 0.2747 0.6964 0.5625 0.090 Uiso 1 1 calc R . .
C13 C 0.3821(2) 0.6499(2) 0.5672(2) 0.0575(9) Uani 1 1 d . . .
C14 C 0.4676(3) 0.6617(3) 0.6018(3) 0.0691(11) Uani 1 1 d . . .
H14 H 0.5029 0.6259 0.5902 0.083 Uiso 1 1 calc R . .
C15 C 0.5000(3) 0.7282(3) 0.6546(3) 0.0662(11) Uani 1 1 d . . .
H15 H 0.5578 0.7356 0.6791 0.079 Uiso 1 1 calc R . .
C16 C 0.3420(3) 0.5780(2) 0.5117(3) 0.0649(10) Uani 1 1 d . . .
O21 O 0.3952(3) 0.1437(3) 0.4339(2) 0.1031(14) Uani 1 1 d . . .
N21 N 0.4468(3) -0.0344(2) 0.6647(2) 0.0670(9) Uani 1 1 d . . .
C21 C 0.4500(4) -0.0510(3) 0.5961(3) 0.0806(14) Uani 1 1 d . . .
H21 H 0.4717 -0.1034 0.5896 0.097 Uiso 1 1 calc R . .
C22 C 0.4220(4) 0.0073(3) 0.5361(3) 0.0770(13) Uani 1 1 d . . .
H22 H 0.4212 -0.0061 0.4886 0.092 Uiso 1 1 calc R . .
C23 C 0.3959(3) 0.0848(3) 0.5497(3) 0.0662(11) Uani 1 1 d . . .
C24 C 0.3883(3) 0.1027(3) 0.6149(3) 0.0719(12) Uani 1 1 d U . .
H24 H 0.3671 0.1552 0.6217 0.086 Uiso 1 1 calc R . .
C25 C 0.4136(3) 0.0390(3) 0.6727(3) 0.0707(12) Uani 1 1 d U . .
H25 H 0.4068 0.0489 0.7174 0.085 Uiso 1 1 calc R . .
C26 C 0.3776(4) 0.1526(3) 0.4878(3) 0.0724(12) Uani 1 1 d . . .
F101 F 0.1417(11) 0.7441(16) 0.7192(7) 0.152(6) Uani 0.50 1 d P . .
F102 F 0.2002(17) 0.6632(16) 0.6525(17) 0.180(11) Uani 0.50 1 d P . .
F103 F 0.1070(13) 0.6277(8) 0.6489(13) 0.158(6) Uani 0.50 1 d P . .
F104 F 0.1196(10) 0.6905(12) 0.5512(7) 0.148(6) Uani 0.50 1 d P . .
F105 F 0.1352(15) 0.8168(8) 0.6193(10) 0.204(8) Uani 0.50 1 d P . .
F106 F 0.0217(13) 0.7432(13) 0.6065(18) 0.242(16) Uani 0.50 1 d P . .
F107 F 0.2200(11) 0.7025(15) 0.6754(13) 0.140(8) Uani 0.50 1 d P . .
F108 F 0.0441(13) 0.767(2) 0.6065(10) 0.260(17) Uani 0.50 1 d P . .
F109 F 0.103(2) 0.667(3) 0.685(3) 0.31(2) Uani 0.50 1 d P . .
F110 F 0.174(3) 0.7749(15) 0.7006(13) 0.291(19) Uani 0.50 1 d P . .
F111 F 0.067(2) 0.6806(18) 0.5523(12) 0.259(13) Uani 0.50 1 d P . .
F112 F 0.1621(10) 0.7895(12) 0.5895(10) 0.173(7) Uani 0.50 1 d P . .
Cl3 Cl 0.4817(5) 0.3525(5) 0.7141(4) 0.191(2) Uiso 0.50 1 d P . .
Cl2 Cl 0.6692(5) 0.4474(5) 0.8330(4) 0.193(2) Uiso 0.50 1 d P . .
Cl1 Cl 0.5224(7) 0.5140(5) 0.7170(6) 0.224(3) Uiso 0.50 1 d P . .
C100 C 0.5708(12) 0.4226(11) 0.7583(10) 0.126(5) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N21 2.043(4) 2_666 ?
Cu1 N21 2.043(4) 1_565 ?
Cu1 N11 2.022(3) . ?
Cu1 N11 2.022(3) 2_656 ?
P101 F111 1.60(2) . ?
P101 F108 1.445(14) . ?
P101 F102 1.55(3) . ?
P101 F109 1.464(16) . ?
P101 F105 1.525(11) . ?
P101 F112 1.663(12) . ?
P101 F106 1.67(2) . ?
P101 F110 1.46(3) . ?
P101 F101 1.570(14) . ?
P101 F103 1.553(13) . ?
P101 F107 1.572(18) . ?
P101 F104 1.635(14) . ?
O1 C16 1.342(5) . ?
O1 C1 1.403(5) . ?
O2 C26 1.310(5) . ?
O2 C3 1.397(5) . ?
C1 C2 1.389(5) . ?
C1 C6 1.385(6) . ?
C2 C3 1.373(6) . ?
C3 C4 1.390(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.366(7) . ?
O11 C16 1.180(6) . ?
N11 C15 1.344(5) . ?
N11 C11 1.339(6) . ?
C11 C12 1.366(6) . ?
C12 C13 1.357(6) . ?
C13 C14 1.376(6) . ?
C13 C16 1.500(6) . ?
C14 C15 1.391(6) . ?
O21 C26 1.208(6) . ?
N21 C25 1.320(5) . ?
N21 C21 1.367(6) . ?
N21 Cu1 2.043(4) 1_545 ?
C21 C22 1.384(7) . ?
C22 C23 1.356(6) . ?
C23 C24 1.344(6) . ?
C23 C26 1.518(7) . ?
C24 C25 1.413(7) . ?
F101 F110 0.93(4) . ?
F101 F109 1.39(5) . ?
F102 F107 0.75(3) . ?
F103 F109 0.96(5) . ?
F104 F111 0.95(3) . ?
F104 F112 1.73(3) . ?
F105 F112 0.981(19) . ?
F105 F108 1.71(3) . ?
F105 F110 1.56(3) . ?
F106 F108 0.54(4) . ?
F106 F111 1.84(4) . ?
F107 F110 1.58(4) . ?
F108 F111 1.84(4) . ?
Cl3 Cl3 1.250(13) 2_656 ?
Cl3 C100 1.66(2) 2_656 ?
Cl3 C100 1.801(19) . ?
Cl2 C100 1.76(2) . ?
Cl1 C100 1.675(18) . ?
Cl1 Cl1 1.76(2) 2_656 ?
C100 Cl3 1.66(2) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Cu1 N21 94.8(2) 2_666 1_565 ?
N21 Cu1 N11 175.96(14) 2_666 . ?
N21 Cu1 N11 89.27(15) 1_565 . ?
N21 Cu1 N11 89.27(15) 2_666 2_656 ?
N21 Cu1 N11 175.96(14) 1_565 2_656 ?
N11 Cu1 N11 86.69(19) . 2_656 ?
F111 P101 F108 74.4(18) . . ?
F111 P101 F102 96.3(17) . . ?
F108 P101 F102 170.2(16) . . ?
F111 P101 F109 101(3) . . ?
F108 P101 F109 92.8(13) . . ?
F102 P101 F109 86.1(15) . . ?
F111 P101 F105 106.9(13) . . ?
F108 P101 F105 70.0(16) . . ?
F102 P101 F105 116.4(14) . . ?
F109 P101 F105 141(2) . . ?
F111 P101 F112 88.6(12) . . ?
F108 P101 F112 93.3(12) . . ?
F102 P101 F112 89.3(12) . . ?
F109 P101 F112 169(2) . . ?
F105 P101 F112 35.5(7) . . ?
F111 P101 F106 68.2(16) . . ?
F108 P101 F106 18.0(17) . . ?
F102 P101 F106 154.6(12) . . ?
F109 P101 F106 77.8(14) . . ?
F105 P101 F106 88.0(12) . . ?
F112 P101 F106 109.5(11) . . ?
F111 P101 F110 169.6(14) . . ?
F108 P101 F110 101(2) . . ?
F102 P101 F110 88.9(17) . . ?
F109 P101 F110 88(2) . . ?
F105 P101 F110 62.7(11) . . ?
F112 P101 F110 82.5(16) . . ?
F106 P101 F110 109.8(19) . . ?
F111 P101 F101 151.4(15) . . ?
F108 P101 F101 90.7(10) . . ?
F102 P101 F101 96.6(13) . . ?
F109 P101 F101 54(2) . . ?
F105 P101 F101 89.9(11) . . ?
F112 P101 F101 116.9(13) . . ?
F106 P101 F101 90.0(13) . . ?
F110 P101 F101 35.3(14) . . ?
F111 P101 F103 73.1(14) . . ?
F108 P101 F103 106.9(16) . . ?
F102 P101 F103 66.8(12) . . ?
F109 P101 F103 37(2) . . ?
F105 P101 F103 176.7(11) . . ?
F112 P101 F103 147.3(10) . . ?
F106 P101 F103 88.9(10) . . ?
F110 P101 F103 117.3(13) . . ?
F101 P101 F103 88.8(12) . . ?
F111 P101 F107 120.8(15) . . ?
F108 P101 F107 161.9(17) . . ?
F102 P101 F107 27.7(12) . . ?
F109 P101 F107 93.5(13) . . ?
F105 P101 F107 94.7(12) . . ?
F112 P101 F107 78.3(9) . . ?
F106 P101 F107 168.9(14) . . ?
F110 P101 F107 62.5(18) . . ?
F101 P101 F107 79.3(10) . . ?
F103 P101 F107 88.0(11) . . ?
F111 P101 F104 34.3(11) . . ?
F108 P101 F104 99.0(9) . . ?
F102 P101 F104 73.7(12) . . ?
F109 P101 F104 124(3) . . ?
F105 P101 F104 94.0(8) . . ?
F112 P101 F104 63.4(9) . . ?
F106 P101 F104 99.0(13) . . ?
F110 P101 F104 141.3(19) . . ?
F101 P101 F104 170.3(8) . . ?
F103 P101 F104 87.7(10) . . ?
F107 P101 F104 91.5(10) . . ?
C16 O1 C1 116.2(3) . . ?
C26 O2 C3 122.6(4) . . ?
C2 C1 C6 122.6(4) . . ?
C2 C1 O1 116.4(4) . . ?
C6 C1 O1 121.0(4) . . ?
C1 C2 C3 117.5(4) . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 O2 116.0(3) . . ?
C4 C3 O2 122.1(4) . . ?
C5 C4 C3 118.2(4) . . ?
C4 C5 C6 122.2(4) . . ?
C5 C6 C1 117.7(4) . . ?
C15 N11 C11 117.7(3) . . ?
C15 N11 Cu1 121.0(3) . . ?
C11 N11 Cu1 121.3(3) . . ?
N11 C11 C12 122.6(4) . . ?
C13 C12 C11 119.9(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 C16 122.2(4) . . ?
C12 C13 C16 118.8(4) . . ?
C13 C14 C15 118.6(4) . . ?
N11 C15 C14 122.1(4) . . ?
O11 C16 O1 124.4(4) . . ?
O11 C16 C13 123.5(4) . . ?
O1 C16 C13 112.1(4) . . ?
C25 N21 C21 118.5(4) . . ?
C25 N21 Cu1 124.6(3) . 1_545 ?
C21 N21 Cu1 116.9(3) . 1_545 ?
C22 C21 N21 122.2(4) . . ?
C23 C22 C21 116.9(4) . . ?
C22 C23 C24 122.7(4) . . ?
C22 C23 C26 116.3(4) . . ?
C24 C23 C26 121.0(4) . . ?
C23 C24 C25 117.7(4) . . ?
N21 C25 C24 121.6(4) . . ?
O21 C26 O2 122.2(4) . . ?
O21 C26 C23 123.1(4) . . ?
O2 C26 C23 114.5(4) . . ?
F110 F101 F109 121(3) . . ?
F110 F101 P101 66.0(19) . . ?
F109 F101 P101 58.9(11) . . ?
F107 F102 P101 78(3) . . ?
F109 F103 P101 66.5(18) . . ?
F111 F104 P101 70.6(16) . . ?
F111 F104 F112 113(2) . . ?
P101 F104 F112 59.1(7) . . ?
F112 F105 F108 112.0(19) . . ?
F112 F105 P101 79.9(14) . . ?
F108 F105 P101 52.8(9) . . ?
F112 F105 F110 107(2) . . ?
F108 F105 F110 86.6(19) . . ?
P101 F105 F110 56.7(11) . . ?
F108 F106 F111 82(6) . . ?
F108 F106 P101 56(4) . . ?
F111 F106 P101 53.9(13) . . ?
F102 F107 F110 126(4) . . ?
F102 F107 P101 74(3) . . ?
F110 F107 P101 55.4(15) . . ?
F106 F108 F105 163(4) . . ?
F106 F108 P101 106(5) . . ?
F105 F108 P101 57.2(10) . . ?
F106 F108 F111 81(6) . . ?
F105 F108 F111 89.9(14) . . ?
P101 F108 F111 56.6(13) . . ?
F103 F109 F101 137(2) . . ?
F103 F109 P101 76.7(16) . . ?
F101 F109 P101 66.7(15) . . ?
F101 F110 F107 103(2) . . ?
F101 F110 P101 79(3) . . ?
F107 F110 P101 62.1(11) . . ?
F101 F110 F105 121(4) . . ?
F107 F110 F105 93.3(19) . . ?
P101 F110 F105 60.6(10) . . ?
F104 F111 P101 75(2) . . ?
F104 F111 F106 126(2) . . ?
P101 F111 F106 57.9(9) . . ?
F104 F111 F108 110(2) . . ?
P101 F111 F108 49.1(8) . . ?
F106 F111 F108 16.8(13) . . ?
F105 F112 P101 64.6(9) . . ?
F105 F112 F104 113.9(16) . . ?
P101 F112 F104 57.5(7) . . ?
Cl3 Cl3 C100 75.2(8) 2_656 2_656 ?
Cl3 Cl3 C100 62.7(8) 2_656 . ?
C100 Cl3 C100 86.8(12) 2_656 . ?
C100 Cl1 Cl1 87.3(8) . 2_656 ?
Cl1 C100 Cl3 118.0(12) . 2_656 ?
Cl1 C100 Cl3 97.1(10) . . ?
Cl3 C100 Cl3 42.1(6) 2_656 . ?
Cl1 C100 Cl2 109.1(10) . . ?
Cl3 C100 Cl2 111.9(11) 2_656 . ?
Cl3 C100 Cl2 151.2(12) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 981873'

data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H106 Cl6 Cu3 N12 O65'
_chemical_formula_weight         3015.37

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   16.835(8)
_cell_length_b                   9.707(5)
_cell_length_c                   39.767(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.522(10)
_cell_angle_gamma                90.00
_cell_volume                     6498(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11120
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3094
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            33034
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11120
_reflns_number_gt                7241
_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)+(0.1000P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         11120
_refine_ls_number_parameters     677
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.2340
_refine_ls_wR_factor_gt          0.2194
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_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
Cu1 Cu 0.0000 0.06478(14) 0.0000 0.0365(4) Uani 1 2 d S . .
Cu2 Cu 0.55023(6) -0.28513(10) -0.33335(2) 0.0372(3) Uani 1 1 d . . .
C1A C 0.6635(6) -1.1206(9) -0.48420(19) 0.047(2) Uani 1 1 d . . .
C2A C 0.6362(6) -1.0116(11) -0.4654(2) 0.052(3) Uani 1 1 d . . .
H2A H 0.5928 -0.9587 -0.4721 0.062 Uiso 1 1 calc R . .
C3A C 0.6782(6) -0.9857(9) -0.4354(2) 0.044(2) Uani 1 1 d . . .
C4A C 0.7359(7) -1.0672(11) -0.4251(3) 0.065(3) Uani 1 1 d . . .
H4A H 0.7594 -1.0506 -0.4043 0.078 Uiso 1 1 calc R . .
C5A C 0.7630(7) -1.1767(11) -0.4442(3) 0.056(3) Uani 1 1 d . . .
H5A H 0.8064 -1.2291 -0.4372 0.068 Uiso 1 1 calc R . .
C6A C 0.7235(6) -1.2045(9) -0.4734(2) 0.048(2) Uani 1 1 d . . .
H6A H 0.7375 -1.2810 -0.4861 0.057 Uiso 1 1 calc R . .
O11A O 0.6227(4) -1.1556(6) -0.51332(13) 0.0419(14) Uani 1 1 d . . .
O12A O 0.6382(7) -0.9510(10) -0.5358(2) 0.105(4) Uani 1 1 d . . .
N11A N 0.4973(4) -1.2137(7) -0.62333(15) 0.0370(16) Uani 1 1 d . . .
C11A C 0.5381(7) -1.2974(15) -0.6039(3) 0.066(3) Uani 1 1 d . . .
H11A H 0.5418 -1.3892 -0.6104 0.079 Uiso 1 1 calc R . .
C12A C 0.5747(6) -1.2594(10) -0.5754(2) 0.056(3) Uani 1 1 d . . .
H12A H 0.6018 -1.3233 -0.5622 0.067 Uiso 1 1 calc R . .
C13A C 0.5711(7) -1.1239(10) -0.5662(2) 0.052(3) Uani 1 1 d . . .
C14A C 0.5329(7) -1.0322(10) -0.5869(2) 0.056(3) Uani 1 1 d . . .
H14A H 0.5306 -0.9387 -0.5819 0.068 Uiso 1 1 calc R . .
C15A C 0.4982(6) -1.0851(10) -0.61539(19) 0.048(2) Uani 1 1 d . . .
H15A H 0.4736 -1.0237 -0.6301 0.058 Uiso 1 1 calc R . .
C16A C 0.6132(6) -1.0643(10) -0.5363(2) 0.048(2) Uani 1 1 d . . .
N21A N 0.5977(4) -0.4379(7) -0.35913(14) 0.0358(15) Uani 1 1 d . . .
O21A O 0.6519(5) -0.8718(7) -0.41757(16) 0.0512(17) Uani 1 1 d . . .
O22A O 0.7390(6) -0.7356(8) -0.4417(2) 0.080(3) Uani 1 1 d . . .
C21A C 0.6523(7) -0.4135(10) -0.3830(2) 0.059(3) Uani 1 1 d . . .
H21A H 0.6693 -0.3234 -0.3863 0.071 Uiso 1 1 calc R . .
C22A C 0.6838(6) -0.5155(10) -0.4026(2) 0.052(3) Uani 1 1 d . . .
H22A H 0.7251 -0.4974 -0.4173 0.063 Uiso 1 1 calc R . .
C23A C 0.6528(6) -0.6444(9) -0.39965(19) 0.040(2) Uani 1 1 d . . .
C24A C 0.5988(5) -0.6717(9) -0.3764(2) 0.041(2) Uani 1 1 d . . .
H24A H 0.5778 -0.7598 -0.3742 0.049 Uiso 1 1 calc R . .
C25A C 0.5744(6) -0.5649(10) -0.3555(2) 0.050(2) Uani 1 1 d . . .
H25A H 0.5398 -0.5853 -0.3381 0.060 Uiso 1 1 calc R . .
C26A C 0.6855(7) -0.7543(10) -0.4219(2) 0.051(3) Uani 1 1 d . . .
C1B C 0.5865(6) -0.7805(11) -0.10272(19) 0.049(2) Uani 1 1 d . . .
C2B C 0.5966(7) -0.7008(12) -0.1322(2) 0.052(3) Uani 1 1 d . . .
H2B H 0.6447 -0.6637 -0.1390 0.062 Uiso 1 1 calc R . .
C3B C 0.5218(8) -0.6843(11) -0.1504(2) 0.062(3) Uani 1 1 d . . .
C4B C 0.4538(5) -0.7329(10) -0.1405(2) 0.042(2) Uani 1 1 d . . .
H4B H 0.4088 -0.7213 -0.1539 0.050 Uiso 1 1 calc R . .
C5B C 0.4483(6) -0.8000(14) -0.1108(2) 0.064(3) Uani 1 1 d . . .
H5B H 0.3991 -0.8287 -0.1030 0.077 Uiso 1 1 calc R . .
C6B C 0.5164(7) -0.8256(11) -0.0920(2) 0.059(3) Uani 1 1 d . . .
H6B H 0.5131 -0.8744 -0.0720 0.071 Uiso 1 1 calc R . .
O11B O 0.6548(4) -0.7948(9) -0.08344(13) 0.0532(16) Uani 1 1 d . . .
O12B O 0.6804(5) -0.9893(9) -0.1083(2) 0.087(3) Uani 1 1 d . . .
N11B N 0.8989(4) -0.9301(8) -0.02602(15) 0.0380(15) Uani 1 1 d . . .
C11B C 0.8466(6) -0.8294(9) -0.0227(2) 0.047(2) Uani 1 1 d . . .
H11B H 0.8548 -0.7648 -0.0058 0.056 Uiso 1 1 calc R . .
C12B C 0.7831(6) -0.8163(9) -0.0425(2) 0.045(2) Uani 1 1 d . . .
H12B H 0.7488 -0.7419 -0.0401 0.054 Uiso 1 1 calc R . .
C13B C 0.7694(5) -0.9142(9) -0.06622(19) 0.0384(19) Uani 1 1 d . . .
C14B C 0.8204(6) -1.0195(10) -0.0690(2) 0.051(2) Uani 1 1 d . . .
H14B H 0.8114 -1.0879 -0.0850 0.061 Uiso 1 1 calc R . .
C15B C 0.8818(6) -1.0256(10) -0.0496(2) 0.044(2) Uani 1 1 d . . .
H15B H 0.9162 -1.0998 -0.0520 0.053 Uiso 1 1 calc R . .
C16B C 0.6962(6) -0.9061(10) -0.08805(19) 0.043(2) Uani 1 1 d . . .
O22B O 0.6261(7) -0.7330(12) -0.2024(2) 0.124(5) Uani 1 1 d . . .
N21B N 0.5618(5) -0.3949(7) -0.29023(16) 0.0391(17) Uani 1 1 d . . .
O21B O 0.5269(4) -0.6097(7) -0.17975(14) 0.0487(16) Uani 1 1 d . . .
C21B C 0.5009(9) -0.4116(13) -0.2706(3) 0.072(4) Uani 1 1 d . . .
H21B H 0.4531 -0.3717 -0.2773 0.087 Uiso 1 1 calc R . .
C22B C 0.5016(7) -0.4820(13) -0.2413(3) 0.066(3) Uani 1 1 d . . .
H22B H 0.4579 -0.4849 -0.2272 0.079 Uiso 1 1 calc R . .
C23B C 0.5712(6) -0.5489(11) -0.2338(2) 0.051(2) Uani 1 1 d . . .
C24B C 0.6345(7) -0.5333(11) -0.2542(2) 0.053(3) Uani 1 1 d . . .
H24B H 0.6826 -0.5758 -0.2491 0.063 Uiso 1 1 calc R . .
C25B C 0.6270(7) -0.4566(10) -0.2815(2) 0.053(3) Uani 1 1 d . . .
H25B H 0.6711 -0.4465 -0.2953 0.064 Uiso 1 1 calc R . .
C26B C 0.5799(7) -0.6396(11) -0.2036(2) 0.051(2) Uani 1 1 d . . .
C1C C 0.2644(6) 0.2556(10) -0.2307(2) 0.047(2) Uani 1 1 d . . .
C2C C 0.2298(5) 0.2072(11) -0.2018(2) 0.050(2) Uani 1 1 d . . .
H2C H 0.2341 0.1153 -0.1955 0.060 Uiso 1 1 calc R . .
C3C C 0.1886(6) 0.3009(10) -0.18276(18) 0.044(2) Uani 1 1 d . . .
C4C C 0.1755(5) 0.4298(11) -0.1921(2) 0.050(2) Uani 1 1 d . . .
H4C H 0.1450 0.4884 -0.1789 0.060 Uiso 1 1 calc R . .
C5C C 0.2100(6) 0.4780(11) -0.2235(2) 0.054(3) Uani 1 1 d . . .
H5C H 0.2010 0.5665 -0.2317 0.065 Uiso 1 1 calc R . .
C6C C 0.2564(7) 0.3846(10) -0.2401(3) 0.056(3) Uani 1 1 d . . .
H6C H 0.2836 0.4141 -0.2591 0.068 Uiso 1 1 calc R . .
N11C N 0.0593(4) 0.1023(8) -0.04333(17) 0.0452(18) Uani 1 1 d . . .
O11C O 0.1501(4) 0.2583(7) -0.15332(13) 0.0509(17) Uani 1 1 d . . .
O12C O 0.2627(6) 0.1776(13) -0.1313(2) 0.101(4) Uani 1 1 d . . .
C11C C 0.1208(6) 0.0347(10) -0.05120(19) 0.045(2) Uani 1 1 d . . .
H11C H 0.1370 -0.0369 -0.0372 0.054 Uiso 1 1 calc R . .
C12C C 0.1660(5) 0.0627(12) -0.0801(2) 0.047(2) Uani 1 1 d . . .
H12C H 0.2108 0.0107 -0.0850 0.056 Uiso 1 1 calc R . .
C13C C 0.1435(5) 0.1630(11) -0.09971(19) 0.050(3) Uani 1 1 d . . .
C14C C 0.0755(5) 0.2424(14) -0.0911(3) 0.064(3) Uani 1 1 d . . .
H14C H 0.0580 0.3161 -0.1041 0.077 Uiso 1 1 calc R . .
C15C C 0.0376(7) 0.2030(16) -0.0624(3) 0.068(3) Uani 1 1 d . . .
H15C H -0.0072 0.2527 -0.0561 0.082 Uiso 1 1 calc R . .
C16C C 0.1912(6) 0.2012(13) -0.1301(2) 0.054(2) Uani 1 1 d . . .
N21C N 0.4966(5) -0.1358(8) -0.30703(15) 0.0433(19) Uani 1 1 d . . .
O21C O 0.3071(5) 0.1628(8) -0.25057(17) 0.0572(19) Uani 1 1 d . . .
O22C O 0.4182(4) 0.2213(11) -0.2247(2) 0.080(3) Uani 1 1 d . . .
C21C C 0.5376(5) -0.0680(10) -0.2838(2) 0.041(2) Uani 1 1 d . . .
H21C H 0.5917 -0.0853 -0.2814 0.049 Uiso 1 1 calc R . .
C22C C 0.5022(6) 0.0282(10) -0.2629(2) 0.053(3) Uani 1 1 d . . .
H22C H 0.5317 0.0748 -0.2466 0.063 Uiso 1 1 calc R . .
C23C C 0.4216(6) 0.0528(9) -0.2670(2) 0.041(2) Uani 1 1 d . . .
C24C C 0.3854(5) -0.0162(9) -0.29082(19) 0.0361(18) Uani 1 1 d . . .
H24C H 0.3314 0.0006 -0.2938 0.043 Uiso 1 1 calc R . .
C25C C 0.4185(6) -0.1087(9) -0.3114(2) 0.041(2) Uani 1 1 d . . .
H25C H 0.3888 -0.1527 -0.3280 0.050 Uiso 1 1 calc R . .
C26C C 0.3851(7) 0.1538(10) -0.2451(2) 0.051(3) Uani 1 1 d . . .
O1W O 0.6667(4) -0.1672(8) -0.3342(2) 0.065(2) Uani 1 1 d . . .
O2W O 0.0000 -0.1688(10) 0.0000 0.057(2) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N11B 1.985(7) 2_665 ?
Cu1 N11B 1.985(7) 1_465 ?
Cu1 N11C 2.032(8) 2 ?
Cu1 N11C 2.032(8) . ?
Cu1 O2W 2.267(10) . ?
Cu2 N21A 1.976(7) . ?
Cu2 N21C 2.007(7) . ?
Cu2 N11A 2.016(7) 2_664 ?
Cu2 N21B 2.027(7) . ?
Cu2 O1W 2.271(6) . ?
C1A O11A 1.384(9) . ?
C1A C2A 1.377(13) . ?
C1A C6A 1.363(13) . ?
C2A C3A 1.403(12) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.314(14) . ?
C3A O21A 1.388(11) . ?
C4A C5A 1.384(14) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.362(13) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
O11A C16A 1.282(11) . ?
O12A C16A 1.178(12) . ?
N11A C15A 1.288(11) . ?
N11A C11A 1.310(13) . ?
N11A Cu2 2.016(7) 2_644 ?
C11A C12A 1.338(13) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.366(14) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.369(14) . ?
C13A C16A 1.496(11) . ?
C14A C15A 1.369(12) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
N21A C25A 1.301(12) . ?
N21A C21A 1.348(12) . ?
O21A C26A 1.285(12) . ?
O22A C26A 1.215(12) . ?
C21A C22A 1.370(13) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.361(13) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.329(13) . ?
C23A C26A 1.495(12) . ?
C24A C25A 1.394(12) . ?
C24A H24A 0.9300 . ?
C25A H25A 0.9300 . ?
C1B C6B 1.333(14) . ?
C1B O11B 1.383(10) . ?
C1B C2B 1.416(13) . ?
C2B C3B 1.455(15) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.302(15) . ?
C3B O21B 1.377(10) . ?
C4B C5B 1.351(12) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.384(14) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
O11B C16B 1.299(12) . ?
O12B C16B 1.168(11) . ?
N11B C11B 1.322(11) . ?
N11B C15B 1.348(11) . ?
N11B Cu1 1.985(7) 1_645 ?
C11B C12B 1.327(12) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.359(12) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.340(13) . ?
C13B C16B 1.502(11) . ?
C14B C15B 1.287(12) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
O22B C26B 1.196(13) . ?
N21B C25B 1.295(12) . ?
N21B C21B 1.306(14) . ?
O21B C26B 1.340(12) . ?
C21B C22B 1.350(14) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.370(15) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.354(14) . ?
C23B C26B 1.495(13) . ?
C24B C25B 1.322(13) . ?
C24B H24B 0.9300 . ?
C25B H25B 0.9300 . ?
C1C C6C 1.314(14) . ?
C1C C2C 1.375(12) . ?
C1C O21C 1.401(11) . ?
C2C C3C 1.376(13) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.323(14) . ?
C3C O11C 1.406(9) . ?
C4C C5C 1.458(13) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.372(14) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
N11C C15C 1.287(14) . ?
N11C C11C 1.268(11) . ?
O11C C16C 1.275(11) . ?
O12C C16C 1.225(12) . ?
C11C C12C 1.410(12) . ?
C11C H11C 0.9300 . ?
C12C C13C 1.301(14) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.425(14) . ?
C13C C16C 1.505(13) . ?
C14C C15C 1.368(14) . ?
C14C H14C 0.9300 . ?
C15C H15C 0.9300 . ?
N21C C21C 1.324(11) . ?
N21C C25C 1.351(12) . ?
O21C C26C 1.332(12) . ?
O22C C26C 1.179(11) . ?
C21C C22C 1.387(13) . ?
C21C H21C 0.9300 . ?
C22C C23C 1.387(13) . ?
C22C H22C 0.9300 . ?
C23C C24C 1.306(12) . ?
C23C C26C 1.452(12) . ?
C24C C25C 1.339(12) . ?
C24C H24C 0.9300 . ?
C25C H25C 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
N11B Cu1 N11B 177.1(5) 2_665 1_465 ?
N11B Cu1 N11C 88.8(3) 2_665 2 ?
N11B Cu1 N11C 90.7(3) 1_465 2 ?
N11B Cu1 N11C 90.7(3) 2_665 . ?
N11B Cu1 N11C 88.8(3) 1_465 . ?
N11C Cu1 N11C 159.3(5) 2 . ?
N11B Cu1 O2W 91.4(2) 2_665 . ?
N11B Cu1 O2W 91.4(2) 1_465 . ?
N11C Cu1 O2W 100.3(2) 2 . ?
N11C Cu1 O2W 100.3(2) . . ?
N21A Cu2 N21C 176.9(3) . . ?
N21A Cu2 N11A 88.5(2) . 2_664 ?
N21C Cu2 N11A 91.2(3) . 2_664 ?
N21A Cu2 N21B 90.5(2) . . ?
N21C Cu2 N21B 88.8(3) . . ?
N11A Cu2 N21B 159.8(3) 2_664 . ?
N21A Cu2 O1W 91.0(3) . . ?
N21C Cu2 O1W 92.0(3) . . ?
N11A Cu2 O1W 98.7(3) 2_664 . ?
N21B Cu2 O1W 101.6(3) . . ?
O11A C1A C2A 118.5(9) . . ?
O11A C1A C6A 118.5(8) . . ?
C2A C1A C6A 122.5(7) . . ?
C1A C2A C3A 115.6(9) . . ?
C1A C2A H2A 122.2 . . ?
C3A C2A H2A 122.2 . . ?
C4A C3A O21A 124.0(9) . . ?
C4A C3A C2A 121.4(9) . . ?
O21A C3A C2A 114.6(9) . . ?
C3A C4A C5A 122.7(9) . . ?
C3A C4A H4A 118.7 . . ?
C5A C4A H4A 118.7 . . ?
C6A C5A C4A 117.2(9) . . ?
C6A C5A H5A 121.4 . . ?
C4A C5A H5A 121.4 . . ?
C5A C6A C1A 120.3(8) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A H6A 119.8 . . ?
C16A O11A C1A 119.0(7) . . ?
C15A N11A C11A 116.8(9) . . ?
C15A N11A Cu2 123.1(6) . 2_644 ?
C11A N11A Cu2 119.5(7) . 2_644 ?
C12A C11A N11A 124.3(13) . . ?
C12A C11A H11A 117.8 . . ?
N11A C11A H11A 117.8 . . ?
C11A C12A C13A 118.0(10) . . ?
C11A C12A H12A 121.0 . . ?
C13A C12A H12A 121.0 . . ?
C14A C13A C12A 119.2(8) . . ?
C14A C13A C16A 116.3(9) . . ?
C12A C13A C16A 124.2(9) . . ?
C13A C14A C15A 116.6(9) . . ?
C13A C14A H14A 121.7 . . ?
C15A C14A H14A 121.7 . . ?
N11A C15A C14A 124.8(9) . . ?
N11A C15A H15A 117.6 . . ?
C14A C15A H15A 117.6 . . ?
O12A C16A O11A 126.2(8) . . ?
O12A C16A C13A 122.8(9) . . ?
O11A C16A C13A 110.8(8) . . ?
C25A N21A C21A 116.9(7) . . ?
C25A N21A Cu2 122.0(6) . . ?
C21A N21A Cu2 121.0(6) . . ?
C26A O21A C3A 119.7(8) . . ?
N21A C21A C22A 122.9(9) . . ?
N21A C21A H21A 118.5 . . ?
C22A C21A H21A 118.5 . . ?
C23A C22A C21A 117.7(9) . . ?
C23A C22A H22A 121.2 . . ?
C21A C22A H22A 121.2 . . ?
C22A C23A C24A 120.6(8) . . ?
C22A C23A C26A 117.5(8) . . ?
C24A C23A C26A 121.8(8) . . ?
C23A C24A C25A 118.3(9) . . ?
C23A C24A H24A 120.9 . . ?
C25A C24A H24A 120.9 . . ?
N21A C25A C24A 123.2(9) . . ?
N21A C25A H25A 118.4 . . ?
C24A C25A H25A 118.4 . . ?
O22A C26A O21A 123.3(9) . . ?
O22A C26A C23A 123.8(9) . . ?
O21A C26A C23A 112.9(8) . . ?
C6B C1B O11B 121.7(8) . . ?
C6B C1B C2B 123.8(8) . . ?
O11B C1B C2B 114.2(9) . . ?
C1B C2B C3B 111.3(9) . . ?
C1B C2B H2B 124.4 . . ?
C3B C2B H2B 124.4 . . ?
C4B C3B O21B 120.6(9) . . ?
C4B C3B C2B 124.6(8) . . ?
O21B C3B C2B 114.8(10) . . ?
C3B C4B C5B 120.4(8) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B C6B 119.6(9) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
C1B C6B C5B 120.1(8) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C16B O11B C1B 116.7(8) . . ?
C11B N11B C15B 116.1(7) . . ?
C11B N11B Cu1 122.3(6) . 1_645 ?
C15B N11B Cu1 121.5(6) . 1_645 ?
C12B C11B N11B 123.1(8) . . ?
C12B C11B H11B 118.5 . . ?
N11B C11B H11B 118.5 . . ?
C11B C12B C13B 118.3(8) . . ?
C11B C12B H12B 120.8 . . ?
C13B C12B H12B 120.8 . . ?
C12B C13B C14B 119.2(7) . . ?
C12B C13B C16B 119.9(8) . . ?
C14B C13B C16B 120.9(8) . . ?
C15B C14B C13B 119.8(9) . . ?
C15B C14B H14B 120.1 . . ?
C13B C14B H14B 120.1 . . ?
C14B C15B N11B 123.5(9) . . ?
C14B C15B H15B 118.3 . . ?
N11B C15B H15B 118.3 . . ?
O12B C16B O11B 123.6(8) . . ?
O12B C16B C13B 122.8(9) . . ?
O11B C16B C13B 113.5(7) . . ?
C25B N21B C21B 116.8(9) . . ?
C25B N21B Cu2 123.0(7) . . ?
C21B N21B Cu2 120.1(7) . . ?
C26B O21B C3B 122.3(8) . . ?
N21B C21B C22B 125.4(12) . . ?
N21B C21B H21B 117.3 . . ?
C22B C21B H21B 117.3 . . ?
C21B C22B C23B 115.3(12) . . ?
C21B C22B H22B 122.3 . . ?
C23B C22B H22B 122.3 . . ?
C24B C23B C22B 119.6(9) . . ?
C24B C23B C26B 118.4(9) . . ?
C22B C23B C26B 122.0(10) . . ?
C25B C24B C23B 119.1(10) . . ?
C25B C24B H24B 120.5 . . ?
C23B C24B H24B 120.5 . . ?
C24B C25B N21B 123.7(10) . . ?
C24B C25B H25B 118.2 . . ?
N21B C25B H25B 118.2 . . ?
O22B C26B O21B 125.0(9) . . ?
O22B C26B C23B 122.5(10) . . ?
O21B C26B C23B 112.4(8) . . ?
C6C C1C C2C 121.4(10) . . ?
C6C C1C O21C 120.2(9) . . ?
C2C C1C O21C 118.4(9) . . ?
C3C C2C C1C 117.0(9) . . ?
C3C C2C H2C 121.5 . . ?
C1C C2C H2C 121.5 . . ?
C4C C3C C2C 123.7(8) . . ?
C4C C3C O11C 115.8(8) . . ?
C2C C3C O11C 120.2(9) . . ?
C3C C4C C5C 118.5(8) . . ?
C3C C4C H4C 120.8 . . ?
C5C C4C H4C 120.8 . . ?
C6C C5C C4C 115.7(9) . . ?
C6C C5C H5C 122.1 . . ?
C4C C5C H5C 122.1 . . ?
C1C C6C C5C 123.3(10) . . ?
C1C C6C H6C 118.3 . . ?
C5C C6C H6C 118.3 . . ?
C15C N11C C11C 118.4(9) . . ?
C15C N11C Cu1 119.7(7) . . ?
C11C N11C Cu1 121.7(6) . . ?
C16C O11C C3C 118.6(7) . . ?
N11C C11C C12C 123.3(8) . . ?
N11C C11C H11C 118.3 . . ?
C12C C11C H11C 118.3 . . ?
C13C C12C C11C 118.5(8) . . ?
C13C C12C H12C 120.8 . . ?
C11C C12C H12C 120.8 . . ?
C12C C13C C14C 119.3(8) . . ?
C12C C13C C16C 120.8(9) . . ?
C14C C13C C16C 119.8(9) . . ?
C15C C14C C13C 115.6(10) . . ?
C15C C14C H14C 122.2 . . ?
C13C C14C H14C 122.2 . . ?
N11C C15C C14C 124.8(12) . . ?
N11C C15C H15C 117.6 . . ?
C14C C15C H15C 117.6 . . ?
O12C C16C O11C 125.5(9) . . ?
O12C C16C C13C 121.0(9) . . ?
O11C C16C C13C 113.5(8) . . ?
C21C N21C C25C 119.5(7) . . ?
C21C N21C Cu2 119.3(6) . . ?
C25C N21C Cu2 121.1(6) . . ?
C26C O21C C1C 117.4(8) . . ?
N21C C21C C22C 122.0(8) . . ?
N21C C21C H21C 119.0 . . ?
C22C C21C H21C 119.0 . . ?
C23C C22C C21C 118.1(7) . . ?
C23C C22C H22C 121.0 . . ?
C21C C22C H22C 121.0 . . ?
C24C C23C C22C 116.5(8) . . ?
C24C C23C C26C 125.8(9) . . ?
C22C C23C C26C 117.7(8) . . ?
C25C C24C C23C 126.4(9) . . ?
C25C C24C H24C 116.8 . . ?
C23C C24C H24C 116.8 . . ?
C24C C25C N21C 117.6(8) . . ?
C24C C25C H25C 121.2 . . ?
N21C C25C H25C 121.2 . . ?
O22C C26C O21C 122.3(8) . . ?
O22C C26C C23C 126.2(10) . . ?
O21C C26C C23C 111.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.115

_database_code_depnum_ccdc_archive 'CCDC 981874'
