# Electronic Supplementary MAterial for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'L Brammer'
_publ_contact_author_email       LEE.BRAMMER@SHEFFIELD.AC.UK

_publ_section_title              
;
Competition between coordination network and halogen
bond network formation: towards halogen-bond functionalised network
materials using copper-iodobenzoate units
;
loop_
_publ_author_name
'L Brammer'
'Guillermo Minguez Espallargas'
'Paul Smart'

# Attachment 'B806765A.cif'

# Competition between coordination network and halogen bond
# network formation: towards halogen-bond functionalised network
# materials using copper-iodobenzoate units by Paul Smart,
# Guillermo Minguez Espallargas, and Lee Brammer

# compound 1

data_1
_database_code_depnum_ccdc_archive 'CCDC 685832'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Cu2 I4 N2 O10'
_chemical_formula_sum            'C34 H30 Cu2 I4 N2 O10'
_chemical_formula_weight         1261.28

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           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   44.405(3)
_cell_length_b                   10.6645(7)
_cell_length_c                   17.5239(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8298.5(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      4.564
_cell_measurement_theta_max      60.977

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4784
_exptl_absorpt_coefficient_mu    4.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_T_max  0.8230
_exptl_absorpt_process_details   sadabs

_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  '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            49462
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         29.13
_reflns_number_total             5582
_reflns_number_gt                5481
_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)+(0.0227P)²+43.1622P] 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   0.050(14)
_refine_ls_number_reflns         5582
_refine_ls_number_parameters     237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.516028(7) 0.39747(3) 0.36880(2) 0.01058(6) Uani 1 1 d . . .
O1 O 0.51556(5) 0.6611(2) 0.29774(13) 0.0165(4) Uani 1 1 d . . .
O2 O 0.53759(5) 0.4722(2) 0.28373(12) 0.0150(4) Uani 1 1 d . . .
C1 C 0.55425(8) 0.6376(3) 0.20534(18) 0.0176(6) Uani 1 1 d . . .
C2 C 0.57720(8) 0.5620(3) 0.17694(19) 0.0239(7) Uani 1 1 d . . .
H2 H 0.5804 0.4802 0.1968 0.029 Uiso 1 1 calc R . .
C3 C 0.59539(8) 0.6093(4) 0.1185(2) 0.0286(7) Uani 1 1 d . . .
I3 I 0.629411(7) 0.49330(3) 0.07331(2) 0.05067(9) Uani 1 1 d . . .
C4 C 0.59113(10) 0.7286(4) 0.0900(2) 0.0356(9) Uani 1 1 d . . .
H4 H 0.6039 0.7602 0.0511 0.043 Uiso 1 1 calc R . .
C5 C 0.56804(10) 0.8017(4) 0.1188(3) 0.0370(9) Uani 1 1 d . . .
H5 H 0.5648 0.8834 0.0988 0.044 Uiso 1 1 calc R . .
C6 C 0.54952(9) 0.7571(3) 0.1765(2) 0.0271(7) Uani 1 1 d . . .
H6 H 0.5337 0.8080 0.1961 0.033 Uiso 1 1 calc R . .
C7 C 0.53426(7) 0.5866(3) 0.26717(17) 0.0140(5) Uani 1 1 d . . .
O11 O 0.54187(5) 0.4920(2) 0.44095(12) 0.0156(4) Uani 1 1 d . . .
C11 C 0.54900(7) 0.6316(3) 0.54331(17) 0.0139(5) Uani 1 1 d . . .
O12 O 0.50877(5) 0.6499(2) 0.45694(13) 0.0156(4) Uani 1 1 d . . .
C12 C 0.57980(7) 0.6095(3) 0.54860(17) 0.0161(6) Uani 1 1 d . . .
H12 H 0.5904 0.5720 0.5074 0.019 Uiso 1 1 calc R . .
C13 C 0.59492(7) 0.6430(3) 0.61498(19) 0.0193(6) Uani 1 1 d . . .
I13 I 0.641428(5) 0.61133(2) 0.623220(11) 0.02776(6) Uani 1 1 d . . .
C14 C 0.57972(8) 0.6967(4) 0.67594(19) 0.0260(7) Uani 1 1 d . . .
H14 H 0.5903 0.7190 0.7211 0.031 Uiso 1 1 calc R . .
C15 C 0.54884(8) 0.7178(4) 0.67032(19) 0.0252(7) Uani 1 1 d . . .
H15 H 0.5382 0.7529 0.7122 0.030 Uiso 1 1 calc R . .
C16 C 0.53359(8) 0.6879(3) 0.60384(18) 0.0200(6) Uani 1 1 d . . .
H16 H 0.5127 0.7056 0.5994 0.024 Uiso 1 1 calc R . .
C17 C 0.53203(7) 0.5881(3) 0.47445(16) 0.0132(5) Uani 1 1 d . . .
O1S O 0.53994(5) 0.22306(19) 0.36779(14) 0.0191(4) Uani 1 1 d . . .
N1S N 0.54172(8) 0.0286(3) 0.4201(2) 0.0288(7) Uani 1 1 d . . .
C1S C 0.54185(12) -0.0480(4) 0.4893(3) 0.0449(12) Uani 1 1 d . . .
H1S1 H 0.5404 0.0066 0.5342 0.067 Uiso 1 1 calc R . .
H1S2 H 0.5606 -0.0965 0.4917 0.067 Uiso 1 1 calc R . .
H1S3 H 0.5246 -0.1054 0.4885 0.067 Uiso 1 1 calc R . .
C2S C 0.54339(14) -0.0335(4) 0.3469(3) 0.0514(13) Uani 1 1 d . . .
H2S1 H 0.5387 0.0266 0.3063 0.077 Uiso 1 1 calc R . .
H2S2 H 0.5288 -0.1025 0.3454 0.077 Uiso 1 1 calc R . .
H2S3 H 0.5637 -0.0668 0.3393 0.077 Uiso 1 1 calc R . .
C3S C 0.53940(8) 0.1525(3) 0.4243(2) 0.0218(6) Uani 1 1 d . . .
H3S H 0.5372 0.1894 0.4733 0.026 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 O2 1.943(2) . ?
Cu1 O12 1.963(2) 2_665 ?
Cu1 O1 1.977(2) 2_665 ?
Cu1 O11 1.983(2) . ?
Cu1 O1S 2.142(2) . ?
Cu1 Cu1 2.6093(6) 2_665 ?
O1 C7 1.268(4) . ?
O1 Cu1 1.977(2) 2_665 ?
O2 C7 1.263(4) . ?
C1 C6 1.387(5) . ?
C1 C2 1.392(5) . ?
C1 C7 1.503(4) . ?
C2 C3 1.399(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(6) . ?
C3 I3 2.107(4) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O11 C17 1.260(4) . ?
C11 C12 1.391(4) . ?
C11 C16 1.398(4) . ?
C11 C17 1.496(4) . ?
O12 C17 1.263(4) . ?
O12 Cu1 1.963(2) 2_665 ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 I13 2.098(3) . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O1S C3S 1.244(4) . ?
N1S C3S 1.327(4) . ?
N1S C2S 1.445(6) . ?
N1S C1S 1.462(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S 0.9500 . ?

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
O2 Cu1 O12 170.35(9) . 2_665 ?
O2 Cu1 O1 89.77(10) . 2_665 ?
O12 Cu1 O1 90.92(10) 2_665 2_665 ?
O2 Cu1 O11 89.75(10) . . ?
O12 Cu1 O11 87.36(9) 2_665 . ?
O1 Cu1 O11 166.62(9) 2_665 . ?
O2 Cu1 O1S 96.04(9) . . ?
O12 Cu1 O1S 93.50(9) 2_665 . ?
O1 Cu1 O1S 94.15(9) 2_665 . ?
O11 Cu1 O1S 99.19(9) . . ?
O2 Cu1 Cu1 85.72(7) . 2_665 ?
O12 Cu1 Cu1 84.82(7) 2_665 2_665 ?
O1 Cu1 Cu1 82.97(7) 2_665 2_665 ?
O11 Cu1 Cu1 83.67(7) . 2_665 ?
O1S Cu1 Cu1 176.63(7) . 2_665 ?
C7 O1 Cu1 122.20(19) . 2_665 ?
C7 O2 Cu1 121.0(2) . . ?
C6 C1 C2 120.9(3) . . ?
C6 C1 C7 120.4(3) . . ?
C2 C1 C7 118.7(3) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 I3 120.3(3) . . ?
C2 C3 I3 118.5(3) . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O2 C7 O1 125.8(3) . . ?
O2 C7 C1 116.5(3) . . ?
O1 C7 C1 117.7(3) . . ?
C17 O11 Cu1 120.7(2) . . ?
C12 C11 C16 120.2(3) . . ?
C12 C11 C17 119.7(3) . . ?
C16 C11 C17 119.9(3) . . ?
C17 O12 Cu1 121.04(19) . 2_665 ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 I13 119.5(2) . . ?
C12 C13 I13 119.5(2) . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O11 C17 O12 126.5(3) . . ?
O11 C17 C11 117.0(3) . . ?
O12 C17 C11 116.5(3) . . ?
C3S O1S Cu1 120.6(2) . . ?
C3S N1S C2S 120.6(4) . . ?
C3S N1S C1S 120.7(4) . . ?
C2S N1S C1S 118.7(3) . . ?
N1S C1S H1S1 109.5 . . ?
N1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
N1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C3S N1S 123.9(3) . . ?
O1S C3S H3S 118.1 . . ?
N1S C3S H3S 118.1 . . ?

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
O1 Cu1 O2 C7 95.3(2) 2_665 . . . ?
O11 Cu1 O2 C7 -71.3(2) . . . . ?
O1S Cu1 O2 C7 -170.5(2) . . . . ?
Cu1 Cu1 O2 C7 12.3(2) 2_665 . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 C1 C2 C3 178.9(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 C2 C3 I3 -178.4(3) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
I3 C3 C4 C5 177.9(3) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C7 C1 C6 C5 -179.2(3) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
Cu1 O2 C7 O1 -6.2(4) . . . . ?
Cu1 O2 C7 C1 174.2(2) . . . . ?
Cu1 O1 C7 O2 -8.6(4) 2_665 . . . ?
Cu1 O1 C7 C1 171.0(2) 2_665 . . . ?
C6 C1 C7 O2 171.5(3) . . . . ?
C2 C1 C7 O2 -7.5(4) . . . . ?
C6 C1 C7 O1 -8.2(5) . . . . ?
C2 C1 C7 O1 172.8(3) . . . . ?
O2 Cu1 O11 C17 103.2(2) . . . . ?
O12 Cu1 O11 C17 -67.5(2) 2_665 . . . ?
O1 Cu1 O11 C17 15.3(6) 2_665 . . . ?
O1S Cu1 O11 C17 -160.7(2) . . . . ?
Cu1 Cu1 O11 C17 17.5(2) 2_665 . . . ?
C16 C11 C12 C13 0.6(5) . . . . ?
C17 C11 C12 C13 -175.8(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C11 C12 C13 I13 -179.5(2) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
I13 C13 C14 C15 179.9(3) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C11 2.6(6) . . . . ?
C12 C11 C16 C15 -2.2(5) . . . . ?
C17 C11 C16 C15 174.2(3) . . . . ?
Cu1 O11 C17 O12 -15.3(4) . . . . ?
Cu1 O11 C17 C11 162.7(2) . . . . ?
Cu1 O12 C17 O11 -1.2(4) 2_665 . . . ?
Cu1 O12 C17 C11 -179.2(2) 2_665 . . . ?
C12 C11 C17 O11 29.6(4) . . . . ?
C16 C11 C17 O11 -146.9(3) . . . . ?
C12 C11 C17 O12 -152.2(3) . . . . ?
C16 C11 C17 O12 31.4(4) . . . . ?
O2 Cu1 O1S C3S 162.2(3) . . . . ?
O12 Cu1 O1S C3S -16.4(3) 2_665 . . . ?
O1 Cu1 O1S C3S -107.6(3) 2_665 . . . ?
O11 Cu1 O1S C3S 71.5(3) . . . . ?
Cu1 O1S C3S N1S 150.1(3) . . . . ?
C2S N1S C3S O1S -3.5(6) . . . . ?
C1S N1S C3S O1S 178.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.094

# END
# compound 2

data_2
_database_code_depnum_ccdc_archive 'CCDC 685833'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 Cu2 I4 O12, 4(C4 H8 O2)'
_chemical_formula_sum            'C52 H64 Cu2 I4 O20'
_chemical_formula_weight         1643.71

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.391(3)
_cell_length_b                   11.641(3)
_cell_length_c                   13.688(3)
_cell_angle_alpha                76.709(9)
_cell_angle_beta                 79.697(9)
_cell_angle_gamma                67.849(8)
_cell_volume                     1484.6(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8395
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      36.24

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             806
_exptl_absorpt_coefficient_mu    2.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5342
_exptl_absorpt_correction_T_max  0.6730
_exptl_absorpt_process_details   sadabs

_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  '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            43729
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         30.88
_reflns_number_total             9111
_reflns_number_gt                7959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
Atom pairs 01sb c2sb, o1sb c3sb, o2sb c1sb, o2sb c4sb restrained
to a common distance.
Atom pairs c4sb c3sb, c1sb c2sb restrained to a common distance.
;

_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)+(0.0222P)²+3.0111P] 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         9111
_refine_ls_number_parameters     347
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Cu1 Cu 0.09742(2) 0.41367(2) 0.455379(17) 0.00973(5) Uani 1 1 d . . .
C1 C -0.2598(2) 0.31006(18) 0.52692(15) 0.0132(3) Uani 1 1 d . . .
C2 C -0.2141(2) 0.19860(19) 0.48791(16) 0.0158(4) Uani 1 1 d . . .
H2 H -0.1191 0.1620 0.4628 0.019 Uiso 1 1 calc R . .
C3 C -0.3099(2) 0.14269(19) 0.48664(16) 0.0182(4) Uani 1 1 d . . .
I3 I -0.242158(19) -0.022268(14) 0.424553(12) 0.02754(4) Uani 1 1 d . . .
C4 C -0.3981(2) 0.3620(2) 0.56650(17) 0.0176(4) Uani 1 1 d . . .
H4 H -0.4277 0.4366 0.5943 0.021 Uiso 1 1 calc R . .
C5 C -0.4492(3) 0.1945(2) 0.52444(18) 0.0221(4) Uani 1 1 d . . .
H5 H -0.5139 0.1555 0.5225 0.026 Uiso 1 1 calc R . .
C6 C -0.4927(2) 0.3040(2) 0.56510(19) 0.0226(4) Uani 1 1 d . . .
H6 H -0.5871 0.3391 0.5919 0.027 Uiso 1 1 calc R . .
C7 C -0.1599(2) 0.37706(18) 0.52080(14) 0.0125(3) Uani 1 1 d . . .
O8 O -0.03797(16) 0.32864(14) 0.47903(12) 0.0169(3) Uani 1 1 d . . .
O9 O -0.20653(16) 0.47872(14) 0.55519(12) 0.0166(3) Uani 1 1 d . . .
C11 C 0.1434(2) 0.30533(18) 0.76712(14) 0.0126(3) Uani 1 1 d . . .
C12 C 0.2572(2) 0.19196(19) 0.77344(15) 0.0152(4) Uani 1 1 d . . .
H12 H 0.3081 0.1625 0.7137 0.018 Uiso 1 1 calc R . .
C13 C 0.2957(2) 0.12243(18) 0.86755(16) 0.0160(4) Uani 1 1 d . . .
I13 I 0.457234(18) -0.055227(14) 0.874984(11) 0.02609(4) Uani 1 1 d . . .
C14 C 0.2255(2) 0.1663(2) 0.95572(16) 0.0187(4) Uani 1 1 d . . .
H14 H 0.2532 0.1190 1.0197 0.022 Uiso 1 1 calc R . .
C15 C 0.1135(3) 0.2813(2) 0.94865(16) 0.0229(5) Uani 1 1 d . . .
H15 H 0.0656 0.3126 1.0083 0.027 Uiso 1 1 calc R . .
C16 C 0.0717(2) 0.3500(2) 0.85500(16) 0.0181(4) Uani 1 1 d . . .
H16 H -0.0055 0.4272 0.8509 0.022 Uiso 1 1 calc R . .
C17 C 0.0950(2) 0.37641(18) 0.66641(14) 0.0122(3) Uani 1 1 d . . .
O18 O -0.00692(16) 0.47931(13) 0.66526(11) 0.0165(3) Uani 1 1 d . . .
O19 O 0.15982(16) 0.32805(14) 0.58951(11) 0.0161(3) Uani 1 1 d . . .
O1S O 0.25811(16) 0.28316(14) 0.36424(11) 0.0162(3) Uani 1 1 d . . .
C2S C 0.3701(2) 0.3184(2) 0.30302(16) 0.0193(4) Uani 1 1 d . . .
H2SA H 0.4542 0.2421 0.2978 0.023 Uiso 1 1 calc R . .
H2SB H 0.3933 0.3750 0.3353 0.023 Uiso 1 1 calc R . .
C3S C 0.3284(3) 0.3844(2) 0.19882(17) 0.0227(4) Uani 1 1 d . . .
H3SA H 0.2479 0.4635 0.2038 0.027 Uiso 1 1 calc R . .
H3SB H 0.4070 0.4066 0.1575 0.027 Uiso 1 1 calc R . .
O4S O 0.29176(19) 0.30590(16) 0.15080(12) 0.0236(3) Uani 1 1 d . . .
C5S C 0.1807(3) 0.2708(2) 0.21103(17) 0.0214(4) Uani 1 1 d . . .
H5SA H 0.1578 0.2144 0.1782 0.026 Uiso 1 1 calc R . .
H5SB H 0.0964 0.3472 0.2160 0.026 Uiso 1 1 calc R . .
C6S C 0.2206(3) 0.2043(2) 0.31589(17) 0.0199(4) Uani 1 1 d . . .
H6SA H 0.1411 0.1832 0.3567 0.024 Uiso 1 1 calc R . .
H6SB H 0.3005 0.1246 0.3114 0.024 Uiso 1 1 calc R . .
O1S1 O 0.8470(3) 0.3700(3) 0.12600(17) 0.0634(8) Uani 1 1 d . . .
C2S1 C 0.7379(4) 0.4440(5) 0.0618(3) 0.0774(16) Uani 1 1 d . . .
H2SC H 0.6937 0.3887 0.0472 0.093 Uiso 1 1 calc R . .
H2SD H 0.7788 0.4810 -0.0030 0.093 Uiso 1 1 calc R . .
C3S1 C 0.6296(4) 0.5470(4) 0.1102(3) 0.0536(10) Uani 1 1 d . . .
H3SC H 0.6722 0.6058 0.1206 0.064 Uiso 1 1 calc R . .
H3SD H 0.5548 0.5948 0.0653 0.064 Uiso 1 1 calc R . .
O4S1 O 0.5717(2) 0.49644(19) 0.20425(15) 0.0321(4) Uani 1 1 d . . .
C5S1 C 0.6798(3) 0.4248(3) 0.2676(2) 0.0334(6) Uani 1 1 d . . .
H5SC H 0.6392 0.3890 0.3331 0.040 Uiso 1 1 calc R . .
H5SD H 0.7241 0.4808 0.2809 0.040 Uiso 1 1 calc R . .
C6S1 C 0.7885(3) 0.3201(3) 0.2204(2) 0.0442(8) Uani 1 1 d . . .
H6SC H 0.8629 0.2726 0.2657 0.053 Uiso 1 1 calc R . .
H6SD H 0.7457 0.2612 0.2104 0.053 Uiso 1 1 calc R . .
O1S2 O 0.1874(5) 0.7716(5) 0.1234(4) 0.0504(12) Uiso 0.513(4) 1 d P A 1
C2S2 C 0.1077(7) 0.8862(6) 0.0644(5) 0.0421(14) Uiso 0.513(4) 1 d P A 1
H2SE H 0.0443 0.8691 0.0283 0.050 Uiso 0.513(4) 1 calc PR A 1
H2SF H 0.1717 0.9190 0.0132 0.050 Uiso 0.513(4) 1 calc PR A 1
C3S2 C 0.0231(7) 0.9847(6) 0.1274(5) 0.0412(14) Uiso 0.513(4) 1 d P A 1
H3SE H -0.0273 1.0638 0.0833 0.049 Uiso 0.513(4) 1 calc PR A 1
H3SF H -0.0469 0.9558 0.1749 0.049 Uiso 0.513(4) 1 calc PR A 1
O4S2 O 0.1115(5) 1.0068(4) 0.1814(4) 0.0348(11) Uiso 0.513(4) 1 d P A 1
C5S2 C 0.1894(7) 0.8927(6) 0.2434(5) 0.0383(13) Uiso 0.513(4) 1 d P A 1
H5SE H 0.1245 0.8588 0.2925 0.046 Uiso 0.513(4) 1 calc PR A 1
H5SF H 0.2503 0.9104 0.2815 0.046 Uiso 0.513(4) 1 calc PR A 1
C6S2 C 0.2789(8) 0.7953(7) 0.1773(5) 0.0432(15) Uiso 0.513(4) 1 d P A 1
H6SE H 0.3458 0.8278 0.1292 0.052 Uiso 0.513(4) 1 calc PR A 1
H6SF H 0.3325 0.7162 0.2199 0.052 Uiso 0.513(4) 1 calc PR A 1
O1S3 O 0.2243(4) 0.9749(4) 0.1628(3) 0.0335(10) Uiso 0.487(4) 1 d PD A 2
C2S3 C 0.0389(7) 0.8932(6) 0.1912(5) 0.0449(16) Uiso 0.487(4) 1 d PD A 2
H2SG H -0.0588 0.9083 0.2214 0.054 Uiso 0.487(4) 1 calc PR A 2
H2SH H 0.0419 0.8949 0.1182 0.054 Uiso 0.487(4) 1 calc PR A 2
C3S3 C 0.0840(7) 0.9978(7) 0.2051(6) 0.0372(17) Uiso 0.487(4) 1 d PD A 2
H3SG H 0.0229 1.0802 0.1713 0.045 Uiso 0.487(4) 1 calc PR A 2
H3SH H 0.0761 1.0002 0.2778 0.045 Uiso 0.487(4) 1 calc PR A 2
O4S3 O 0.1262(5) 0.7722(4) 0.2368(4) 0.0435(12) Uiso 0.487(4) 1 d PD A 2
C5S3 C 0.3146(7) 0.8531(5) 0.2046(5) 0.0388(14) Uiso 0.487(4) 1 d PD A 2
H5SG H 0.3170 0.8485 0.2774 0.047 Uiso 0.487(4) 1 calc PR A 2
H5SH H 0.4106 0.8383 0.1709 0.047 Uiso 0.487(4) 1 calc PR A 2
C6S3 C 0.2636(6) 0.7524(7) 0.1906(5) 0.0382(14) Uiso 0.487(4) 1 d PD A 2
H6SG H 0.2662 0.7541 0.1176 0.046 Uiso 0.487(4) 1 calc PR A 2
H6SH H 0.3264 0.6684 0.2205 0.046 Uiso 0.487(4) 1 calc PR A 2


_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 O8 1.9502(15) . ?
Cu1 O9 1.9506(15) 2_566 ?
Cu1 O19 1.9702(15) . ?
Cu1 O18 1.9721(15) 2_566 ?
Cu1 O1S 2.2058(15) . ?
Cu1 Cu1 2.6089(7) 2_566 ?
C1 C4 1.394(3) . ?
C1 C2 1.399(3) . ?
C1 C7 1.497(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.394(3) . ?
C3 I3 2.103(2) . ?
C4 C6 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O9 1.264(2) . ?
C7 O8 1.265(2) . ?
O9 Cu1 1.9505(15) 2_566 ?
C11 C16 1.396(3) . ?
C11 C12 1.398(3) . ?
C11 C17 1.499(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 I13 2.110(2) . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O18 1.264(2) . ?
C17 O19 1.269(2) . ?
O18 Cu1 1.9722(15) 2_566 ?
O1S C6S 1.441(3) . ?
O1S C2S 1.441(3) . ?
C2S C3S 1.509(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S O4S 1.429(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
O4S C5S 1.428(3) . ?
C5S C6S 1.514(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
O1S1 C6S1 1.421(4) . ?
O1S1 C2S1 1.439(5) . ?
C2S1 C3S1 1.491(6) . ?
C2S1 H2SC 0.9900 . ?
C2S1 H2SD 0.9900 . ?
C3S1 O4S1 1.416(4) . ?
C3S1 H3SC 0.9900 . ?
C3S1 H3SD 0.9900 . ?
O4S1 C5S1 1.421(3) . ?
C5S1 C6S1 1.497(4) . ?
C5S1 H5SC 0.9900 . ?
C5S1 H5SD 0.9900 . ?
C6S1 H6SC 0.9900 . ?
C6S1 H6SD 0.9900 . ?
O1S2 C2S2 1.424(8) . ?
O1S2 C6S2 1.439(9) . ?
C2S2 C3S2 1.501(9) . ?
C2S2 H2SE 0.9900 . ?
C2S2 H2SF 0.9900 . ?
C3S2 O4S2 1.403(8) . ?
C3S2 H3SE 0.9900 . ?
C3S2 H3SF 0.9900 . ?
O4S2 C5S2 1.434(8) . ?
C5S2 C6S2 1.530(9) . ?
C5S2 H5SE 0.9900 . ?
C5S2 H5SF 0.9900 . ?
C6S2 H6SE 0.9900 . ?
C6S2 H6SF 0.9900 . ?
O1S3 C3S3 1.416(6) . ?
O1S3 C5S3 1.426(6) . ?
C2S3 O4S3 1.426(6) . ?
C2S3 C3S3 1.519(8) . ?
C2S3 H2SG 0.9900 . ?
C2S3 H2SH 0.9900 . ?
C3S3 H3SG 0.9900 . ?
C3S3 H3SH 0.9900 . ?
O4S3 C6S3 1.410(6) . ?
C5S3 C6S3 1.516(8) . ?
C5S3 H5SG 0.9900 . ?
C5S3 H5SH 0.9900 . ?
C6S3 H6SG 0.9900 . ?
C6S3 H6SH 0.9900 . ?

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
O8 Cu1 O9 169.57(6) . 2_566 ?
O8 Cu1 O19 89.42(7) . . ?
O9 Cu1 O19 89.72(7) 2_566 . ?
O8 Cu1 O18 88.89(7) . 2_566 ?
O9 Cu1 O18 90.08(7) 2_566 2_566 ?
O19 Cu1 O18 169.57(6) . 2_566 ?
O8 Cu1 O1S 96.47(6) . . ?
O9 Cu1 O1S 93.94(6) 2_566 . ?
O19 Cu1 O1S 98.52(6) . . ?
O18 Cu1 O1S 91.89(6) 2_566 . ?
O8 Cu1 Cu1 85.60(5) . 2_566 ?
O9 Cu1 Cu1 83.98(5) 2_566 2_566 ?
O19 Cu1 Cu1 87.50(5) . 2_566 ?
O18 Cu1 Cu1 82.11(5) 2_566 2_566 ?
O1S Cu1 Cu1 173.63(4) . 2_566 ?
C4 C1 C2 120.76(18) . . ?
C4 C1 C7 120.03(17) . . ?
C2 C1 C7 119.14(18) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C5 121.2(2) . . ?
C2 C3 I3 118.64(16) . . ?
C5 C3 I3 120.13(15) . . ?
C6 C4 C1 119.65(19) . . ?
C6 C4 H4 120.2 . . ?
C1 C4 H4 120.2 . . ?
C6 C5 C3 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C3 C5 H5 120.2 . . ?
C4 C6 C5 120.1(2) . . ?
C4 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O9 C7 O8 126.06(18) . . ?
O9 C7 C1 116.96(18) . . ?
O8 C7 C1 116.95(17) . . ?
C7 O8 Cu1 121.20(13) . . ?
C7 O9 Cu1 123.09(13) . 2_566 ?
C16 C11 C12 119.90(18) . . ?
C16 C11 C17 119.95(18) . . ?
C12 C11 C17 120.10(17) . . ?
C13 C12 C11 119.72(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.90(19) . . ?
C12 C13 I13 118.82(14) . . ?
C14 C13 I13 120.23(15) . . ?
C13 C14 C15 118.99(19) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.61(19) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.83(19) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O18 C17 O19 125.54(18) . . ?
O18 C17 C11 117.25(17) . . ?
O19 C17 C11 117.21(17) . . ?
C17 O18 Cu1 125.52(13) . 2_566 ?
C17 O19 Cu1 119.26(13) . . ?
C6S O1S C2S 109.80(16) . . ?
C6S O1S Cu1 120.22(13) . . ?
C2S O1S Cu1 120.68(12) . . ?
O1S C2S C3S 110.54(18) . . ?
O1S C2S H2SA 109.5 . . ?
C3S C2S H2SA 109.5 . . ?
O1S C2S H2SB 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.1 . . ?
O4S C3S C2S 110.92(19) . . ?
O4S C3S H3SA 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
O4S C3S H3SB 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.0 . . ?
C5S O4S C3S 109.94(16) . . ?
O4S C5S C6S 111.07(19) . . ?
O4S C5S H5SA 109.4 . . ?
C6S C5S H5SA 109.4 . . ?
O4S C5S H5SB 109.4 . . ?
C6S C5S H5SB 109.4 . . ?
H5SA C5S H5SB 108.0 . . ?
O1S C6S C5S 110.51(17) . . ?
O1S C6S H6SA 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
O1S C6S H6SB 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 108.1 . . ?
C6S1 O1S1 C2S1 109.6(3) . . ?
O1S1 C2S1 C3S1 111.3(3) . . ?
O1S1 C2S1 H2SC 109.4 . . ?
C3S1 C2S1 H2SC 109.4 . . ?
O1S1 C2S1 H2SD 109.4 . . ?
C3S1 C2S1 H2SD 109.4 . . ?
H2SC C2S1 H2SD 108.0 . . ?
O4S1 C3S1 C2S1 110.4(3) . . ?
O4S1 C3S1 H3SC 109.6 . . ?
C2S1 C3S1 H3SC 109.6 . . ?
O4S1 C3S1 H3SD 109.6 . . ?
C2S1 C3S1 H3SD 109.6 . . ?
H3SC C3S1 H3SD 108.1 . . ?
C3S1 O4S1 C5S1 109.5(2) . . ?
O4S1 C5S1 C6S1 111.5(2) . . ?
O4S1 C5S1 H5SC 109.3 . . ?
C6S1 C5S1 H5SC 109.3 . . ?
O4S1 C5S1 H5SD 109.3 . . ?
C6S1 C5S1 H5SD 109.3 . . ?
H5SC C5S1 H5SD 108.0 . . ?
O1S1 C6S1 C5S1 109.9(3) . . ?
O1S1 C6S1 H6SC 109.7 . . ?
C5S1 C6S1 H6SC 109.7 . . ?
O1S1 C6S1 H6SD 109.7 . . ?
C5S1 C6S1 H6SD 109.7 . . ?
H6SC C6S1 H6SD 108.2 . . ?
C2S2 O1S2 C6S2 109.8(5) . . ?
O1S2 C2S2 C3S2 112.4(5) . . ?
O1S2 C2S2 H2SE 109.1 . . ?
C3S2 C2S2 H2SE 109.1 . . ?
O1S2 C2S2 H2SF 109.1 . . ?
C3S2 C2S2 H2SF 109.1 . . ?
H2SE C2S2 H2SF 107.9 . . ?
O4S2 C3S2 C2S2 109.6(5) . . ?
O4S2 C3S2 H3SE 109.7 . . ?
C2S2 C3S2 H3SE 109.7 . . ?
O4S2 C3S2 H3SF 109.7 . . ?
C2S2 C3S2 H3SF 109.7 . . ?
H3SE C3S2 H3SF 108.2 . . ?
C3S2 O4S2 C5S2 110.9(5) . . ?
O4S2 C5S2 C6S2 109.9(5) . . ?
O4S2 C5S2 H5SE 109.7 . . ?
C6S2 C5S2 H5SE 109.7 . . ?
O4S2 C5S2 H5SF 109.7 . . ?
C6S2 C5S2 H5SF 109.7 . . ?
H5SE C5S2 H5SF 108.2 . . ?
O1S2 C6S2 C5S2 108.2(6) . . ?
O1S2 C6S2 H6SE 110.1 . . ?
C5S2 C6S2 H6SE 110.1 . . ?
O1S2 C6S2 H6SF 110.1 . . ?
C5S2 C6S2 H6SF 110.1 . . ?
H6SE C6S2 H6SF 108.4 . . ?
C3S3 O1S3 C5S3 111.7(5) . . ?
O4S3 C2S3 C3S3 111.9(6) . . ?
O4S3 C2S3 H2SG 109.2 . . ?
C3S3 C2S3 H2SG 109.2 . . ?
O4S3 C2S3 H2SH 109.2 . . ?
C3S3 C2S3 H2SH 109.2 . . ?
H2SG C2S3 H2SH 107.9 . . ?
O1S3 C3S3 C2S3 108.9(5) . . ?
O1S3 C3S3 H3SG 109.9 . . ?
C2S3 C3S3 H3SG 109.9 . . ?
O1S3 C3S3 H3SH 109.9 . . ?
C2S3 C3S3 H3SH 109.9 . . ?
H3SG C3S3 H3SH 108.3 . . ?
C6S3 O4S3 C2S3 107.8(5) . . ?
O1S3 C5S3 C6S3 110.2(5) . . ?
O1S3 C5S3 H5SG 109.6 . . ?
C6S3 C5S3 H5SG 109.6 . . ?
O1S3 C5S3 H5SH 109.6 . . ?
C6S3 C5S3 H5SH 109.6 . . ?
H5SG C5S3 H5SH 108.1 . . ?
O4S3 C6S3 C5S3 110.8(5) . . ?
O4S3 C6S3 H6SG 109.5 . . ?
C5S3 C6S3 H6SG 109.5 . . ?
O4S3 C6S3 H6SH 109.5 . . ?
C5S3 C6S3 H6SH 109.5 . . ?
H6SG C6S3 H6SH 108.1 . . ?

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
C4 C1 C2 C3 1.9(3) . . . . ?
C7 C1 C2 C3 -174.94(19) . . . . ?
C1 C2 C3 C5 -0.8(3) . . . . ?
C1 C2 C3 I3 178.45(15) . . . . ?
C2 C1 C4 C6 -1.5(3) . . . . ?
C7 C1 C4 C6 175.3(2) . . . . ?
C2 C3 C5 C6 -0.6(3) . . . . ?
I3 C3 C5 C6 -179.83(18) . . . . ?
C1 C4 C6 C5 0.1(4) . . . . ?
C3 C5 C6 C4 0.9(4) . . . . ?
C4 C1 C7 O9 1.8(3) . . . . ?
C2 C1 C7 O9 178.63(19) . . . . ?
C4 C1 C7 O8 -176.18(19) . . . . ?
C2 C1 C7 O8 0.6(3) . . . . ?
O9 C7 O8 Cu1 -3.2(3) . . . . ?
C1 C7 O8 Cu1 174.56(13) . . . . ?
O9 Cu1 O8 C7 4.1(5) 2_566 . . . ?
O19 Cu1 O8 C7 89.35(16) . . . . ?
O18 Cu1 O8 C7 -80.36(16) 2_566 . . . ?
O1S Cu1 O8 C7 -172.14(16) . . . . ?
Cu1 Cu1 O8 C7 1.81(15) 2_566 . . . ?
O8 C7 O9 Cu1 2.7(3) . . . 2_566 ?
C1 C7 O9 Cu1 -175.07(13) . . . 2_566 ?
C16 C11 C12 C13 2.0(3) . . . . ?
C17 C11 C12 C13 -175.78(19) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C11 C12 C13 I13 175.07(15) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
I13 C13 C14 C15 -176.39(18) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C12 C11 C16 C15 -0.2(3) . . . . ?
C17 C11 C16 C15 177.5(2) . . . . ?
C16 C11 C17 O18 3.4(3) . . . . ?
C12 C11 C17 O18 -178.86(18) . . . . ?
C16 C11 C17 O19 -176.52(19) . . . . ?
C12 C11 C17 O19 1.2(3) . . . . ?
O19 C17 O18 Cu1 3.4(3) . . . 2_566 ?
C11 C17 O18 Cu1 -176.49(13) . . . 2_566 ?
O18 C17 O19 Cu1 -2.0(3) . . . . ?
C11 C17 O19 Cu1 177.90(12) . . . . ?
O8 Cu1 O19 C17 -85.48(15) . . . . ?
O9 Cu1 O19 C17 84.12(15) 2_566 . . . ?
O18 Cu1 O19 C17 -4.8(4) 2_566 . . . ?
O1S Cu1 O19 C17 178.06(14) . . . . ?
Cu1 Cu1 O19 C17 0.14(14) 2_566 . . . ?
O8 Cu1 O1S C6S 20.37(15) . . . . ?
O9 Cu1 O1S C6S -158.94(15) 2_566 . . . ?
O19 Cu1 O1S C6S 110.75(15) . . . . ?
O18 Cu1 O1S C6S -68.72(15) 2_566 . . . ?
O9 Cu1 O1S C2S -15.68(16) 2_566 . . . ?
O19 Cu1 O1S C2S -105.99(15) . . . . ?
O18 Cu1 O1S C2S 74.53(16) 2_566 . . . ?
C6S O1S C2S C3S 57.2(2) . . . . ?
Cu1 O1S C2S C3S -89.42(19) . . . . ?
O1S C2S C3S O4S -58.1(2) . . . . ?
C2S C3S O4S C5S 57.7(2) . . . . ?
C3S O4S C5S C6S -57.4(2) . . . . ?
C2S O1S C6S C5S -56.9(2) . . . . ?
Cu1 O1S C6S C5S 90.00(19) . . . . ?
O4S C5S C6S O1S 57.5(2) . . . . ?
C6S1 O1S1 C2S1 C3S1 57.1(5) . . . . ?
O1S1 C2S1 C3S1 O4S1 -57.8(5) . . . . ?
C2S1 C3S1 O4S1 C5S1 57.6(4) . . . . ?
C3S1 O4S1 C5S1 C6S1 -58.6(4) . . . . ?
C2S1 O1S1 C6S1 C5S1 -56.6(5) . . . . ?
O4S1 C5S1 C6S1 O1S1 58.6(4) . . . . ?
C6S2 O1S2 C2S2 C3S2 -58.1(7) . . . . ?
O1S2 C2S2 C3S2 O4S2 56.9(7) . . . . ?
C2S2 C3S2 O4S2 C5S2 -57.4(7) . . . . ?
C3S2 O4S2 C5S2 C6S2 60.1(7) . . . . ?
C2S2 O1S2 C6S2 C5S2 58.1(7) . . . . ?
O4S2 C5S2 C6S2 O1S2 -59.5(7) . . . . ?
C5S3 O1S3 C3S3 C2S3 -55.5(7) . . . . ?
O4S3 C2S3 C3S3 O1S3 58.2(8) . . . . ?
C3S3 C2S3 O4S3 C6S3 -60.4(7) . . . . ?
C3S3 O1S3 C5S3 C6S3 56.3(7) . . . . ?
C2S3 O4S3 C6S3 C5S3 59.8(7) . . . . ?
O1S3 C5S3 C6S3 O4S3 -58.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        30.88
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.113

# END
# compound 3

data_3
_database_code_depnum_ccdc_archive 'CCDC 685834'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Cu2 I4 N4 O8'
_chemical_formula_sum            'C40 H40 Cu2 I4 N4 O8'
_chemical_formula_weight         1339.44

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6600(19)
_cell_length_b                   10.260(2)
_cell_length_c                   12.929(9)
_cell_angle_alpha                92.82(4)
_cell_angle_beta                 103.47(4)
_cell_angle_gamma                117.75(3)
_cell_volume                     1084.2(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7815
_cell_measurement_theta_min      4.990
_cell_measurement_theta_max      60.201

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             642
_exptl_absorpt_coefficient_mu    3.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_process_details   sadabs

_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  '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            20692
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         30.67
_reflns_number_total             6245
_reflns_number_gt                5070
_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)+(0.0498P)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         6245
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Cu1 Cu 0.13913(4) 0.55118(4) 1.08019(3) 0.01313(9) Uani 1 1 d . . .
C1 C 0.2645(4) 0.6859(3) 0.7970(2) 0.0169(6) Uani 1 1 d . . .
C2 C 0.1849(4) 0.6759(4) 0.6903(2) 0.0174(6) Uani 1 1 d . . .
H2 H 0.0689 0.6265 0.6652 0.021 Uiso 1 1 calc R . .
C3 C 0.2774(4) 0.7391(4) 0.6216(2) 0.0206(7) Uani 1 1 d . . .
I1 I 0.15840(3) 0.72871(3) 0.461042(16) 0.02803(7) Uani 1 1 d . . .
C4 C 0.4475(5) 0.8097(4) 0.6567(3) 0.0305(8) Uani 1 1 d . . .
H4 H 0.5095 0.8529 0.6083 0.037 Uiso 1 1 calc R . .
C5 C 0.5250(5) 0.8162(5) 0.7623(3) 0.0349(9) Uani 1 1 d . . .
H5 H 0.6408 0.8621 0.7867 0.042 Uiso 1 1 calc R . .
C6 C 0.4328(4) 0.7552(4) 0.8332(3) 0.0256(7) Uani 1 1 d . . .
H6 H 0.4859 0.7613 0.9065 0.031 Uiso 1 1 calc R . .
C7 C 0.1656(4) 0.6226(3) 0.8741(2) 0.0157(6) Uani 1 1 d . . .
O1 O 0.2448(3) 0.6428(3) 0.97026(17) 0.0222(5) Uani 1 1 d . . .
O2 O 0.0125(3) 0.5534(3) 0.83531(17) 0.0234(5) Uani 1 1 d . . .
C11 C 0.0457(4) 0.1524(3) 0.9005(2) 0.0160(6) Uani 1 1 d . . .
C12 C -0.0450(4) 0.0723(3) 0.7962(2) 0.0164(6) Uani 1 1 d . . .
H12 H -0.1240 0.0932 0.7533 0.020 Uiso 1 1 calc R . .
C13 C -0.0176(4) -0.0391(4) 0.7560(2) 0.0178(6) Uani 1 1 d . . .
I2 I -0.14037(3) -0.15094(2) 0.596306(15) 0.01909(7) Uani 1 1 d . . .
C14 C 0.0974(4) -0.0700(4) 0.8204(3) 0.0216(7) Uani 1 1 d . . .
H14 H 0.1143 -0.1473 0.7929 0.026 Uiso 1 1 calc R . .
C15 C 0.1867(4) 0.0108(4) 0.9239(3) 0.0218(7) Uani 1 1 d . . .
H15 H 0.2646 -0.0108 0.9674 0.026 Uiso 1 1 calc R . .
C16 C 0.1621(4) 0.1230(4) 0.9635(2) 0.0194(6) Uani 1 1 d . . .
H16 H 0.2248 0.1804 1.0340 0.023 Uiso 1 1 calc R . .
C17 C 0.0190(4) 0.2739(3) 0.9426(2) 0.0151(6) Uani 1 1 d . . .
O11 O -0.1051(3) 0.2788(3) 0.89047(18) 0.0232(5) Uani 1 1 d . . .
O12 O 0.1253(3) 0.3633(3) 1.02623(17) 0.0205(5) Uani 1 1 d . . .
N1L N 0.3717(3) 0.6268(3) 1.20503(18) 0.0141(5) Uani 1 1 d . . .
C2L C 0.4977(4) 0.6126(4) 1.1670(2) 0.0201(6) Uani 1 1 d . . .
H2L1 H 0.5254 0.6748 1.1111 0.024 Uiso 1 1 calc R . .
H2L2 H 0.4545 0.5070 1.1340 0.024 Uiso 1 1 calc R . .
C3L C 0.6537(4) 0.6635(4) 1.2626(2) 0.0228(7) Uani 1 1 d . . .
H3L1 H 0.6756 0.5789 1.2711 0.027 Uiso 1 1 calc R . .
H3L2 H 0.7483 0.7458 1.2464 0.027 Uiso 1 1 calc R . .
N4L N 0.6359(3) 0.7144(3) 1.3629(2) 0.0196(5) Uani 1 1 d . . .
C5L C 0.3366(4) 0.5343(4) 1.2897(2) 0.0198(6) Uani 1 1 d . . .
H5L1 H 0.2941 0.4282 1.2587 0.024 Uiso 1 1 calc R . .
H5L2 H 0.2519 0.5412 1.3168 0.024 Uiso 1 1 calc R . .
C6L C 0.4939(4) 0.5895(4) 1.3842(2) 0.0246(7) Uani 1 1 d . . .
H6L1 H 0.4775 0.6226 1.4513 0.030 Uiso 1 1 calc R . .
H6L2 H 0.5162 0.5055 1.3954 0.030 Uiso 1 1 calc R . .
C7L C 0.4424(4) 0.7861(4) 1.2524(2) 0.0190(6) Uani 1 1 d . . .
H7L1 H 0.3620 0.7999 1.2802 0.023 Uiso 1 1 calc R . .
H7L2 H 0.4669 0.8477 1.1957 0.023 Uiso 1 1 calc R . .
C8L C 0.6005(4) 0.8390(4) 1.3454(2) 0.0220(7) Uani 1 1 d . . .
H8L1 H 0.6931 0.9219 1.3279 0.026 Uiso 1 1 calc R . .
H8L2 H 0.5886 0.8773 1.4127 0.026 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 O12 1.951(2) . ?
Cu1 O11 1.955(2) 2_567 ?
Cu1 O1 1.965(2) . ?
Cu1 O2 1.972(2) 2_567 ?
Cu1 N1L 2.195(3) . ?
Cu1 Cu1 2.6810(18) 2_567 ?
C1 C6 1.380(5) . ?
C1 C2 1.387(4) . ?
C1 C7 1.502(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 I1 2.096(3) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.248(4) . ?
C7 O2 1.259(4) . ?
O2 Cu1 1.972(2) 2_567 ?
C11 C16 1.390(4) . ?
C11 C12 1.390(4) . ?
C11 C17 1.488(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C13 I2 2.085(3) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O11 1.256(4) . ?
C17 O12 1.254(4) . ?
O11 Cu1 1.955(2) 2_567 ?
N1L C7L 1.476(4) . ?
N1L C2L 1.477(4) . ?
N1L C5L 1.480(4) . ?
C2L C3L 1.551(4) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
C3L N4L 1.451(4) . ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?
N4L C6L 1.474(4) . ?
N4L C8L 1.483(4) . ?
C5L C6L 1.546(4) . ?
C5L H5L1 0.9900 . ?
C5L H5L2 0.9900 . ?
C6L H6L1 0.9900 . ?
C6L H6L2 0.9900 . ?
C7L C8L 1.544(4) . ?
C7L H7L1 0.9900 . ?
C7L H7L2 0.9900 . ?
C8L H8L1 0.9900 . ?
C8L H8L2 0.9900 . ?

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
O12 Cu1 O11 167.01(10) . 2_567 ?
O12 Cu1 O1 89.44(11) . . ?
O11 Cu1 O1 90.23(11) 2_567 . ?
O12 Cu1 O2 90.26(11) . 2_567 ?
O11 Cu1 O2 87.18(11) 2_567 2_567 ?
O1 Cu1 O2 167.10(10) . 2_567 ?
O12 Cu1 N1L 93.51(11) . . ?
O11 Cu1 N1L 99.47(10) 2_567 . ?
O1 Cu1 N1L 93.77(10) . . ?
O2 Cu1 N1L 99.12(10) 2_567 . ?
O12 Cu1 Cu1 83.22(8) . 2_567 ?
O11 Cu1 Cu1 83.83(8) 2_567 2_567 ?
O1 Cu1 Cu1 84.37(8) . 2_567 ?
O2 Cu1 Cu1 82.79(8) 2_567 2_567 ?
N1L Cu1 Cu1 176.24(7) . 2_567 ?
C6 C1 C2 120.8(3) . . ?
C6 C1 C7 119.9(3) . . ?
C2 C1 C7 119.3(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 I1 118.9(2) . . ?
C4 C3 I1 119.7(2) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 O2 126.8(3) . . ?
O1 C7 C1 116.2(3) . . ?
O2 C7 C1 117.1(3) . . ?
C7 O1 Cu1 122.3(2) . . ?
C7 O2 Cu1 123.62(19) . 2_567 ?
C16 C11 C12 121.0(3) . . ?
C16 C11 C17 120.4(3) . . ?
C12 C11 C17 118.5(3) . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 I2 119.3(2) . . ?
C14 C13 I2 120.4(2) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O11 C17 O12 126.5(3) . . ?
O11 C17 C11 117.3(3) . . ?
O12 C17 C11 116.2(3) . . ?
C17 O11 Cu1 122.5(2) . 2_567 ?
C17 O12 Cu1 123.4(2) . . ?
C7L N1L C2L 107.1(2) . . ?
C7L N1L C5L 109.7(2) . . ?
C2L N1L C5L 107.6(2) . . ?
C7L N1L Cu1 109.92(19) . . ?
C2L N1L Cu1 115.02(18) . . ?
C5L N1L Cu1 107.41(19) . . ?
N1L C2L C3L 110.5(2) . . ?
N1L C2L H2L1 109.6 . . ?
C3L C2L H2L1 109.6 . . ?
N1L C2L H2L2 109.6 . . ?
C3L C2L H2L2 109.6 . . ?
H2L1 C2L H2L2 108.1 . . ?
N4L C3L C2L 111.4(3) . . ?
N4L C3L H3L1 109.4 . . ?
C2L C3L H3L1 109.4 . . ?
N4L C3L H3L2 109.4 . . ?
C2L C3L H3L2 109.4 . . ?
H3L1 C3L H3L2 108.0 . . ?
C3L N4L C6L 107.8(3) . . ?
C3L N4L C8L 107.2(3) . . ?
C6L N4L C8L 108.7(3) . . ?
N1L C5L C6L 110.0(3) . . ?
N1L C5L H5L1 109.7 . . ?
C6L C5L H5L1 109.7 . . ?
N1L C5L H5L2 109.7 . . ?
C6L C5L H5L2 109.7 . . ?
H5L1 C5L H5L2 108.2 . . ?
N4L C6L C5L 111.7(2) . . ?
N4L C6L H6L1 109.3 . . ?
C5L C6L H6L1 109.3 . . ?
N4L C6L H6L2 109.3 . . ?
C5L C6L H6L2 109.3 . . ?
H6L1 C6L H6L2 107.9 . . ?
N1L C7L C8L 110.8(3) . . ?
N1L C7L H7L1 109.5 . . ?
C8L C7L H7L1 109.5 . . ?
N1L C7L H7L2 109.5 . . ?
C8L C7L H7L2 109.5 . . ?
H7L1 C7L H7L2 108.1 . . ?
N4L C8L C7L 110.9(3) . . ?
N4L C8L H8L1 109.5 . . ?
C7L C8L H8L1 109.5 . . ?
N4L C8L H8L2 109.5 . . ?
C7L C8L H8L2 109.5 . . ?
H8L1 C8L H8L2 108.0 . . ?

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
C6 C1 C2 C3 -1.2(5) . . . . ?
C7 C1 C2 C3 177.8(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 I1 -178.7(2) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
I1 C3 C4 C5 180.0(3) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C7 C1 C6 C5 -178.9(3) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
C6 C1 C7 O1 3.0(5) . . . . ?
C2 C1 C7 O1 -176.0(3) . . . . ?
C6 C1 C7 O2 -176.1(3) . . . . ?
C2 C1 C7 O2 4.9(4) . . . . ?
O2 C7 O1 Cu1 5.5(5) . . . . ?
C1 C7 O1 Cu1 -173.5(2) . . . . ?
O12 Cu1 O1 C7 79.7(3) . . . . ?
O11 Cu1 O1 C7 -87.3(3) 2_567 . . . ?
O2 Cu1 O1 C7 -9.0(6) 2_567 . . . ?
N1L Cu1 O1 C7 173.2(3) . . . . ?
Cu1 Cu1 O1 C7 -3.5(2) 2_567 . . . ?
O1 C7 O2 Cu1 -3.8(5) . . . 2_567 ?
C1 C7 O2 Cu1 175.2(2) . . . 2_567 ?
C16 C11 C12 C13 0.4(5) . . . . ?
C17 C11 C12 C13 178.7(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 I2 -175.9(2) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
I2 C13 C14 C15 175.7(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C11 1.3(5) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C17 C11 C16 C15 -179.7(3) . . . . ?
C16 C11 C17 O11 -168.3(3) . . . . ?
C12 C11 C17 O11 13.4(4) . . . . ?
C16 C11 C17 O12 13.1(4) . . . . ?
C12 C11 C17 O12 -165.3(3) . . . . ?
O12 C17 O11 Cu1 9.1(4) . . . 2_567 ?
C11 C17 O11 Cu1 -169.39(19) . . . 2_567 ?
O11 C17 O12 Cu1 -10.6(4) . . . . ?
C11 C17 O12 Cu1 168.0(2) . . . . ?
O11 Cu1 O12 C17 9.8(6) 2_567 . . . ?
O1 Cu1 O12 C17 -78.8(2) . . . . ?
O2 Cu1 O12 C17 88.3(2) 2_567 . . . ?
N1L Cu1 O12 C17 -172.5(2) . . . . ?
Cu1 Cu1 O12 C17 5.6(2) 2_567 . . . ?
O12 Cu1 N1L C7L 168.69(19) . . . . ?
O11 Cu1 N1L C7L -11.8(2) 2_567 . . . ?
O1 Cu1 N1L C7L 79.0(2) . . . . ?
O2 Cu1 N1L C7L -100.5(2) 2_567 . . . ?
O12 Cu1 N1L C2L 47.8(2) . . . . ?
O11 Cu1 N1L C2L -132.8(2) 2_567 . . . ?
O1 Cu1 N1L C2L -41.9(2) . . . . ?
O2 Cu1 N1L C2L 138.6(2) 2_567 . . . ?
O12 Cu1 N1L C5L -72.0(2) . . . . ?
O11 Cu1 N1L C5L 107.5(2) 2_567 . . . ?
O1 Cu1 N1L C5L -161.7(2) . . . . ?
O2 Cu1 N1L C5L 18.8(2) 2_567 . . . ?
C7L N1L C2L C3L 59.7(3) . . . . ?
C5L N1L C2L C3L -58.2(3) . . . . ?
Cu1 N1L C2L C3L -177.9(2) . . . . ?
N1L C2L C3L N4L -1.2(4) . . . . ?
C2L C3L N4L C6L 58.8(4) . . . . ?
C2L C3L N4L C8L -58.1(4) . . . . ?
C7L N1L C5L C6L -56.6(3) . . . . ?
C2L N1L C5L C6L 59.5(3) . . . . ?
Cu1 N1L C5L C6L -176.1(2) . . . . ?
C3L N4L C6L C5L -57.4(4) . . . . ?
C8L N4L C6L C5L 58.6(4) . . . . ?
N1L C5L C6L N4L -1.9(4) . . . . ?
C2L N1L C7L C8L -58.0(3) . . . . ?
C5L N1L C7L C8L 58.5(3) . . . . ?
Cu1 N1L C7L C8L 176.4(2) . . . . ?
C3L N4L C8L C7L 59.7(3) . . . . ?
C6L N4L C8L C7L -56.7(3) . . . . ?
N1L C7L C8L N4L -1.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.153
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.164

# END
#compound 4a

data_4a
_database_code_depnum_ccdc_archive 'CCDC 685835'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63.33 H42.67 Cl2.67 Cu3 I6 N4 O12'
_chemical_formula_weight         2098.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 '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 0.0079 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0137 0.0075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2785 1.5100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.2969 2.1627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1736 0.1936 '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                   7.8103(17)
_cell_length_b                   15.217(4)
_cell_length_c                   16.610(4)
_cell_angle_alpha                111.145(3)
_cell_angle_beta                 91.219(2)
_cell_angle_gamma                96.167(2)
_cell_volume                     1826.6(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1424
_cell_measurement_theta_min      7.595
_cell_measurement_theta_max      43.870

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             997
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3067
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.78480
_diffrn_radiation_type           synchrotron
_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            9250
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         24.00
_reflns_number_total             4236
_reflns_number_gt                2774
_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.
Atom pairs CL1 C1S, CL2 C1S restrained to a common distance
Atoms c1' c2' n2' c2' c2' c2' constrained to a regular hexagon
Atoms c11 c12 c13 c14 c15 c16 constrained to a regular hexagon
Atoms c21a c22a c23a c24a c25a c26a constrained to a regular hexagon.
Atoms c21b c22b c23b c24b c25b c26b constrained to a regular hexagon.
Atoms c31a c32a c33a c34a c35a c36a constrained to a regular hexagon.
Atoms c31b c32b c33b c34b c35b c36b constrained to a regular hexagon.
Atoms c31c c32c c33c c34c c35c c36c constrained to a regular hexagon.
;

_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)+(0.1393P)²+54.2987P] 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       0.0022(9)
_refine_ls_number_reflns         4236
_refine_ls_number_parameters     347
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1111
_refine_ls_wR_factor_ref         0.3037
_refine_ls_wR_factor_gt          0.2689
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.031
_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 0.3861(3) 1.54954(15) 0.54922(13) 0.0273(7) Uani 1 1 d U . .
Cu2 Cu -0.5000 2.0000 1.0000 0.0221(8) Uani 1 2 d SU . .
O11 O 0.5493(15) 1.5500(9) 0.6414(7) 0.034(3) Uani 1 1 d . . .
O22 O 0.4649(17) 1.3448(9) 0.4648(8) 0.038(3) Uani 1 1 d . . .
O12 O 0.7464(14) 1.4675(9) 0.5592(7) 0.033(3) Uani 1 1 d . . .
O21 O 0.2711(14) 1.4258(9) 0.5470(8) 0.034(3) Uani 1 1 d . B .
O32 O -0.2825(16) 2.1406(9) 1.0136(8) 0.035(3) Uani 1 1 d . A .
O31 O -0.5144(15) 2.0726(8) 0.9228(7) 0.026(3) Uani 1 1 d . A .
N4' N 0.2265(11) 1.6419(7) 0.6376(6) 0.029(3) Uani 1 1 d GU . .
C5' C 0.2787(10) 1.6902(9) 0.7245(6) 0.043(5) Uani 1 1 d GU . .
H5' H 0.3900 1.6857 0.7457 0.052 Uiso 1 1 calc R . .
C6' C 0.1681(13) 1.7451(9) 0.7802(5) 0.035(4) Uani 1 1 d GU . .
H6' H 0.2038 1.7781 0.8395 0.042 Uiso 1 1 calc R . .
C1' C 0.0053(12) 1.7517(8) 0.7490(6) 0.028(4) Uani 1 1 d GU . .
C2' C -0.0469(10) 1.7034(8) 0.6622(6) 0.030(4) Uani 1 1 d GU . .
H2' H -0.1582 1.7080 0.6409 0.036 Uiso 1 1 calc R . .
C3' C 0.0637(12) 1.6485(8) 0.6065(5) 0.033(4) Uani 1 1 d GU . .
H3' H 0.0280 1.6155 0.5472 0.039 Uiso 1 1 calc R . .
N4 N -0.3456(12) 1.9175(8) 0.9199(5) 0.028(3) Uani 1 1 d GU . .
C5 C -0.3764(13) 1.8882(10) 0.8308(6) 0.054(6) Uani 1 1 d GU . .
H5 H -0.4750 1.9047 0.8075 0.065 Uiso 1 1 calc R . .
C6 C -0.2631(16) 1.8349(10) 0.7757(5) 0.057(6) Uani 1 1 d GU . .
H6 H -0.2841 1.8149 0.7148 0.069 Uiso 1 1 calc R . .
C1 C -0.1189(13) 1.8109(9) 0.8098(6) 0.031(4) Uani 1 1 d GU . .
C2 C -0.0881(13) 1.8402(10) 0.8989(6) 0.048(5) Uani 1 1 d GU . .
H2 H 0.0104 1.8237 0.9221 0.058 Uiso 1 1 calc R . .
C3 C -0.2015(14) 1.8935(9) 0.9539(5) 0.050(5) Uani 1 1 d GU . .
H3 H -0.1804 1.9135 1.0148 0.060 Uiso 1 1 calc R . .
C17 C 0.688(2) 1.5114(14) 0.6311(12) 0.033(4) Uani 1 1 d U . .
C11 C 0.7912(14) 1.5211(10) 0.7118(6) 0.037(3) Uani 1 1 d GU . .
C16 C 0.9588(14) 1.4978(10) 0.7090(6) 0.043(3) Uani 1 1 d GU . .
H16 H 1.0088 1.4729 0.6550 0.052 Uiso 1 1 calc R . .
C15 C 1.0532(12) 1.5108(10) 0.7852(8) 0.052(4) Uani 1 1 d GU . .
H15 H 1.1677 1.4949 0.7832 0.063 Uiso 1 1 calc R . .
C14 C 0.9800(15) 1.5472(11) 0.8642(6) 0.054(4) Uani 1 1 d GU A .
H14 H 1.0445 1.5562 0.9163 0.064 Uiso 1 1 calc R . .
C13 C 0.8124(16) 1.5706(11) 0.8670(6) 0.051(3) Uani 1 1 d GU . .
C12 C 0.7180(12) 1.5575(10) 0.7908(7) 0.041(3) Uani 1 1 d GU A .
H12 H 0.6034 1.5734 0.7928 0.050 Uiso 1 1 calc R . .
I13A I 0.6835(12) 1.6366(8) 0.9870(5) 0.0554(19) Uani 0.53(2) 1 d PU A 1
I13B I 0.7093(15) 1.5976(11) 0.9826(7) 0.070(3) Uani 0.47(2) 1 d PU A 2
C27 C 0.333(2) 1.3491(13) 0.5084(11) 0.029(4) Uani 1 1 d . . .
C21A C 0.229(5) 1.256(2) 0.498(3) 0.030(15) Uiso 0.384(3) 1 d PG B 1
C26A C 0.067(5) 1.254(2) 0.531(3) 0.039(16) Uiso 0.384(3) 1 d PG B 1
H26A H 0.0299 1.3116 0.5682 0.047 Uiso 0.384(3) 1 calc PR B 1
C25A C -0.039(4) 1.169(3) 0.510(3) 0.050(15) Uiso 0.384(3) 1 d PG B 1
H25A H -0.1492 1.1678 0.5334 0.060 Uiso 0.384(3) 1 calc PR B 1
C24A C 0.016(5) 1.085(2) 0.456(3) 0.08(2) Uiso 0.384(3) 1 d PG B 1
H24A H -0.0568 1.0264 0.4420 0.092 Uiso 0.384(3) 1 calc PR B 1
C23A C 0.177(5) 1.086(2) 0.423(3) 0.09(2) Uiso 0.384(3) 1 d PG B 1
C22A C 0.284(4) 1.172(3) 0.443(3) 0.048(14) Uiso 0.384(3) 1 d PG B 1
H22A H 0.3940 1.1727 0.4204 0.058 Uiso 0.384(3) 1 calc PR B 1
I23A I 0.2520(12) 0.9589(7) 0.3362(6) 0.162(3) Uiso 0.384(3) 1 d P B 1
C21B C 0.278(9) 1.259(4) 0.515(6) 0.03(3) Uiso 0.206(5) 1 d PG B 2
C26B C 0.130(10) 1.252(4) 0.558(6) 0.04(3) Uiso 0.206(5) 1 d PG B 2
H26B H 0.0675 1.3049 0.5798 0.045 Uiso 0.206(5) 1 calc PR B 2
C25B C 0.072(8) 1.167(5) 0.568(5) 0.05(3) Uiso 0.206(5) 1 d PG B 2
H25B H -0.0296 1.1623 0.5972 0.055 Uiso 0.206(5) 1 calc PR B 2
C24B C 0.163(9) 1.089(4) 0.535(5) 0.04(2) Uiso 0.206(5) 1 d PG B 2
H24B H 0.1236 1.0314 0.5422 0.045 Uiso 0.206(5) 1 calc PR B 2
C23B C 0.312(9) 1.096(4) 0.492(5) 0.06(3) Uiso 0.206(5) 1 d PG B 2
C22B C 0.369(7) 1.181(4) 0.482(5) 0.02(2) Uiso 0.206(5) 1 d PG B 2
H22B H 0.4710 1.1858 0.4526 0.021 Uiso 0.206(5) 1 calc PR B 2
I23B I 0.4338(12) 0.9728(7) 0.4451(6) 0.079(4) Uiso 0.206(5) 1 d P . 2
C21C C 0.245(6) 1.269(3) 0.527(4) 0.06(3) Uiso 0.410(5) 1 d PG B 3
C22C C 0.083(6) 1.269(3) 0.559(4) 0.06(2) Uiso 0.410(5) 1 d PG B 3
H22C H 0.0220 1.3223 0.5706 0.069 Uiso 0.410(5) 1 calc PR B 3
C23C C 0.009(5) 1.190(3) 0.576(3) 0.070(19) Uiso 0.410(5) 1 d PG B 3
C24C C 0.098(5) 1.112(3) 0.559(3) 0.073(18) Uiso 0.410(5) 1 d PG B 3
H24C H 0.0478 1.0578 0.5707 0.087 Uiso 0.410(5) 1 calc PR B 3
C25C C 0.260(5) 1.112(2) 0.527(3) 0.054(15) Uiso 0.410(5) 1 d PG B 3
H25C H 0.3209 1.0582 0.5155 0.065 Uiso 0.410(5) 1 calc PR B 3
C26C C 0.334(5) 1.190(3) 0.510(3) 0.034(13) Uiso 0.410(5) 1 d PG B 3
H26C H 0.4446 1.1906 0.4879 0.041 Uiso 0.410(5) 1 calc PR B 3
I23C I -0.2393(7) 1.1877(4) 0.6155(3) 0.090(2) Uiso 0.410(5) 1 d P B 3
C37 C -0.381(2) 2.1350(12) 0.9509(11) 0.024(4) Uani 1 1 d . . .
C31A C -0.348(3) 2.2100(17) 0.9166(15) 0.017(9) Uiso 0.53(2) 1 d PG A 1
C32A C -0.477(2) 2.2205(13) 0.8631(14) 0.038(12) Uiso 0.53(2) 1 d PG A 1
H32A H -0.5869 2.1841 0.8551 0.045 Uiso 0.53(2) 1 calc PR A 1
C33A C -0.4451(12) 2.2844(9) 0.8212(8) 0.052(12) Uiso 0.53(2) 1 d PG A 1
C34A C -0.2842(13) 2.3377(18) 0.8328(17) 0.085(17) Uiso 0.53(2) 1 d PG A 1
H34A H -0.2625 2.3813 0.8042 0.102 Uiso 0.53(2) 1 calc PR A 1
C35A C -0.1551(18) 2.327(2) 0.886(2) 0.072(14) Uiso 0.53(2) 1 d PG A 1
H35A H -0.0452 2.3636 0.8943 0.086 Uiso 0.53(2) 1 calc PR A 1
C36A C -0.187(2) 2.2633(18) 0.9282(15) 0.052(12) Uiso 0.53(2) 1 d PG A 1
H36A H -0.0987 2.2561 0.9648 0.062 Uiso 0.53(2) 1 calc PR A 1
I33A I -0.6359(9) 2.3208(7) 0.7536(7) 0.070(2) Uani 0.53(2) 1 d PGU A 1
C31B C -0.334(3) 2.190(2) 0.8896(17) 0.030(12) Uiso 0.47(2) 1 d PG A 2
C32B C -0.463(2) 2.2103(18) 0.8427(14) 0.041(15) Uiso 0.47(2) 1 d PG A 2
H32B H -0.5800 2.1850 0.8428 0.050 Uiso 0.47(2) 1 calc PR A 2
C33B C -0.4220(12) 2.2681(11) 0.7957(10) 0.068(16) Uiso 0.47(2) 1 d PG A 2
C34B C -0.2514(13) 2.3052(18) 0.7956(17) 0.041(11) Uiso 0.47(2) 1 d PG A 2
H34B H -0.2231 2.3446 0.7634 0.049 Uiso 0.47(2) 1 calc PR A 2
C35B C -0.1224(16) 2.285(2) 0.8424(18) 0.041(11) Uiso 0.47(2) 1 d PG A 2
H35B H -0.0058 2.3099 0.8423 0.049 Uiso 0.47(2) 1 calc PR A 2
C36B C -0.164(2) 2.2268(18) 0.8895(15) 0.046(12) Uiso 0.47(2) 1 d PG A 2
H36B H -0.0756 2.2127 0.9215 0.055 Uiso 0.47(2) 1 calc PR A 2
I33B I -0.6265(9) 2.2727(12) 0.7103(10) 0.092(3) Uani 0.47(2) 1 d PGU A 2
C1S C 0.729(6) 0.989(3) 0.272(3) 0.139(12) Uani 0.68(3) 1 d PDU . .
H1S1 H 0.6439 0.9811 0.2240 0.167 Uiso 0.68(3) 1 calc PR . .
H1S2 H 0.6861 0.9427 0.2982 0.167 Uiso 0.68(3) 1 calc PR . .
Cl1 Cl 0.914(2) 0.9518(12) 0.2244(11) 0.142(8) Uiso 0.68(3) 1 d PDU . .
Cl2 Cl 0.719(3) 1.0993(14) 0.3480(13) 0.167(9) Uiso 0.68(3) 1 d PDU . .


_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 O22 1.968(14) 2_686 ?
Cu1 O11 1.969(11) . ?
Cu1 O12 1.977(11) 2_686 ?
Cu1 O21 1.984(13) . ?
Cu1 N4' 2.156(7) . ?
Cu1 Cu1 2.652(4) 2_686 ?
Cu2 O31 1.980(11) . ?
Cu2 O31 1.980(11) 2_497 ?
Cu2 N4 1.997(7) . ?
Cu2 N4 1.997(7) 2_497 ?
O11 C17 1.27(2) . ?
O22 C27 1.26(2) . ?
O22 Cu1 1.968(14) 2_686 ?
O12 C17 1.26(2) . ?
O12 Cu1 1.977(11) 2_686 ?
O21 C27 1.27(2) . ?
O32 C37 1.25(2) . ?
O31 C37 1.29(2) . ?
N4' C5' 1.3900 . ?
N4' C3' 1.3900 . ?
C5' C6' 1.3900 . ?
C5' H5' 0.9500 . ?
C6' C1' 1.3900 . ?
C6' H6' 0.9500 . ?
C1' C2' 1.3900 . ?
C1' C1 1.530(9) . ?
C2' C3' 1.3900 . ?
C2' H2' 0.9500 . ?
C3' H3' 0.9500 . ?
N4 C5 1.3900 . ?
N4 C3 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C1 1.3900 . ?
C6 H6 0.9500 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C17 C11 1.501(19) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 C15 1.3900 . ?
C16 H16 0.9500 . ?
C15 C14 1.3900 . ?
C15 H15 0.9500 . ?
C14 C13 1.3900 . ?
C14 H14 0.9500 . ?
C13 C12 1.3900 . ?
C13 I13B 2.017(14) . ?
C13 I13A 2.202(13) . ?
C12 H12 0.9500 . ?
C27 C21B 1.44(5) . ?
C27 C21C 1.47(3) . ?
C27 C21A 1.51(3) . ?
C21A C26A 1.3900 . ?
C21A C22A 1.3900 . ?
C26A C25A 1.3900 . ?
C26A H26A 0.9500 . ?
C25A C24A 1.3900 . ?
C25A H25A 0.9500 . ?
C24A C23A 1.3900 . ?
C24A H24A 0.9500 . ?
C23A C22A 1.3900 . ?
C23A I23A 2.10(3) . ?
C22A H22A 0.9500 . ?
C21B C26B 1.3900 . ?
C21B C22B 1.3900 . ?
C26B C25B 1.3900 . ?
C26B H26B 0.9500 . ?
C25B C24B 1.3900 . ?
C25B H25B 0.9500 . ?
C24B C23B 1.3900 . ?
C24B H24B 0.9500 . ?
C23B C22B 1.3900 . ?
C23B I23B 2.10(5) . ?
C22B H22B 0.9500 . ?
I23B I23B 1.930(19) 2_676 ?
C21C C22C 1.3900 . ?
C21C C26C 1.3900 . ?
C22C C23C 1.3900 . ?
C22C H22C 0.9500 . ?
C23C C24C 1.3900 . ?
C23C I23C 2.06(3) . ?
C24C C25C 1.3900 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.3900 . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C37 C31A 1.45(2) . ?
C37 C31B 1.56(2) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A I33A 2.0842 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B I33B 2.1373 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C1S Cl2 1.71(3) . ?
C1S Cl1 1.71(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

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
O22 Cu1 O11 90.1(5) 2_686 . ?
O22 Cu1 O12 88.9(5) 2_686 2_686 ?
O11 Cu1 O12 168.3(5) . 2_686 ?
O22 Cu1 O21 167.5(5) 2_686 . ?
O11 Cu1 O21 88.3(5) . . ?
O12 Cu1 O21 90.2(5) 2_686 . ?
O22 Cu1 N4' 93.6(5) 2_686 . ?
O11 Cu1 N4' 94.1(4) . . ?
O12 Cu1 N4' 97.6(4) 2_686 . ?
O21 Cu1 N4' 98.8(5) . . ?
O22 Cu1 Cu1 81.4(4) 2_686 2_686 ?
O11 Cu1 Cu1 81.4(3) . 2_686 ?
O12 Cu1 Cu1 87.0(3) 2_686 2_686 ?
O21 Cu1 Cu1 86.1(4) . 2_686 ?
N4' Cu1 Cu1 173.2(3) . 2_686 ?
O31 Cu2 O31 180.0(4) . 2_497 ?
O31 Cu2 N4 89.9(4) . . ?
O31 Cu2 N4 90.1(4) 2_497 . ?
O31 Cu2 N4 90.1(4) . 2_497 ?
O31 Cu2 N4 89.9(4) 2_497 2_497 ?
N4 Cu2 N4 180.0 . 2_497 ?
C17 O11 Cu1 126.4(11) . . ?
C27 O22 Cu1 127.9(12) . 2_686 ?
C17 O12 Cu1 119.7(10) . 2_686 ?
C27 O21 Cu1 121.4(11) . . ?
C37 O31 Cu2 101.4(10) . . ?
C5' N4' C3' 120.0 . . ?
C5' N4' Cu1 121.9(5) . . ?
C3' N4' Cu1 118.0(5) . . ?
C6' C5' N4' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
N4' C5' H5' 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C1' C6' H6' 120.0 . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' C1 119.4(7) . . ?
C6' C1' C1 120.6(7) . . ?
C1' C2' C3' 120.0 . . ?
C1' C2' H2' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' C3' N4' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
N4' C3' H3' 120.0 . . ?
C5 N4 C3 120.0 . . ?
C5 N4 Cu2 120.6(5) . . ?
C3 N4 Cu2 119.4(5) . . ?
C6 C5 N4 120.0 . . ?
C6 C5 H5 120.0 . . ?
N4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 C1' 119.9(7) . . ?
C2 C1 C1' 120.1(7) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 N4 120.0 . . ?
C2 C3 H3 120.0 . . ?
N4 C3 H3 120.0 . . ?
O12 C17 O11 125.5(16) . . ?
O12 C17 C11 118.0(15) . . ?
O11 C17 C11 116.5(15) . . ?
C16 C11 C12 120.0 . . ?
C16 C11 C17 121.3(10) . . ?
C12 C11 C17 118.6(10) . . ?
C11 C16 C15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 I13B 124.0(7) . . ?
C14 C13 I13B 114.9(7) . . ?
C12 C13 I13A 115.4(7) . . ?
C14 C13 I13A 124.5(6) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O22 C27 O21 123.1(17) . . ?
O22 C27 C21B 111(3) . . ?
O21 C27 C21B 126(3) . . ?
O22 C27 C21C 124(2) . . ?
O21 C27 C21C 112(2) . . ?
O22 C27 C21A 116(2) . . ?
O21 C27 C21A 119(2) . . ?
C26A C21A C22A 120.0 . . ?
C26A C21A C27 120(2) . . ?
C22A C21A C27 119(2) . . ?
C21A C26A C25A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A C23A 120.00(6) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A I23A 121(2) . . ?
C24A C23A I23A 119(2) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C26B C21B C22B 120.0 . . ?
C26B C21B C27 117(4) . . ?
C22B C21B C27 123(4) . . ?
C21B C26B C25B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C25B C24B 120.00(7) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B I23B 124(3) . . ?
C24B C23B I23B 116(3) . . ?
C23B C22B C21B 120.00(7) . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
I23B I23B C23B 84(2) 2_676 . ?
C22C C21C C26C 120.0 . . ?
C22C C21C C27 124(3) . . ?
C26C C21C C27 116(3) . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C24C C23C C22C 120.00(5) . . ?
C24C C23C I23C 121(2) . . ?
C22C C23C I23C 119(2) . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C21C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C21C C26C H26C 120.0 . . ?
O32 C37 O31 123.0(15) . . ?
O32 C37 C31A 116.1(17) . . ?
O31 C37 C31A 120.5(16) . . ?
O32 C37 C31B 122.7(17) . . ?
O31 C37 C31B 113.3(15) . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C37 117.7(12) . . ?
C36A C31A C37 121.9(12) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A I33A 115.7 . . ?
C32A C33A I33A 123.7 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.00(5) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B C37 120.5(12) . . ?
C36B C31B C37 119.1(12) . . ?
C33B C32B C31B 120.00(5) . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B I33B 115.0 . . ?
C34B C33B I33B 124.2 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
Cl2 C1S Cl1 124(3) . . ?
Cl2 C1S H1S1 106.4 . . ?
Cl1 C1S H1S1 106.4 . . ?
Cl2 C1S H1S2 106.4 . . ?
Cl1 C1S H1S2 106.4 . . ?
H1S1 C1S H1S2 106.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         4.273
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.215

# END
# compound 4b

data_4b
_database_code_depnum_ccdc_archive 'CCDC 685836'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H40 Cu3 I6 N4 O12, 2(C7 H8 O)'
_chemical_formula_sum            'C76 H56 Cu3 I6 N4 O14'
_chemical_formula_weight         2201.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2675 1.5533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.2738 2.2254 '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                   9.8652(4)
_cell_length_b                   14.8494(6)
_cell_length_c                   15.1177(6)
_cell_angle_alpha                60.8040(4)
_cell_angle_beta                 87.3393(4)
_cell_angle_gamma                86.8946(4)
_cell_volume                     1929.93(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6984
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      32.84

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1057
_exptl_absorpt_coefficient_mu    4.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2803
_exptl_absorpt_correction_T_max  0.8827
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79770
_diffrn_radiation_type           synchrotron
_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            16880
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         32.99
_reflns_number_total             9297
_reflns_number_gt                7905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0723P)²+10.8385P] 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         9297
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_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 0.59903(5) 0.05972(4) 0.94438(4) 0.01508(13) Uani 1 1 d . . .
Cu2 Cu 1.5000 0.5000 0.5000 0.01460(16) Uani 1 2 d S . .
C1 C 0.6884(5) -0.0580(4) 1.2546(4) 0.0187(9) Uani 1 1 d . . .
C2 C 0.8159(5) -0.0164(4) 1.2451(4) 0.0211(9) Uani 1 1 d . . .
H2 H 0.8535 0.0283 1.1800 0.025 Uiso 1 1 calc R . .
C3 C 0.8863(5) -0.0413(4) 1.3314(4) 0.0256(11) Uani 1 1 d . . .
I3 I 1.07710(4) 0.02253(3) 1.31359(4) 0.04199(13) Uani 1 1 d . . .
C4 C 0.8328(7) -0.1068(5) 1.4278(4) 0.0313(12) Uani 1 1 d . . .
H4 H 0.8826 -0.1238 1.4865 0.038 Uiso 1 1 calc R . .
C5 C 0.7072(7) -0.1462(5) 1.4366(4) 0.0323(12) Uani 1 1 d . . .
H5 H 0.6696 -0.1899 1.5020 0.039 Uiso 1 1 calc R . .
C6 C 0.6336(6) -0.1230(4) 1.3505(4) 0.0265(11) Uani 1 1 d . . .
H6 H 0.5472 -0.1513 1.3574 0.032 Uiso 1 1 calc R . .
C7 C 0.6153(5) -0.0347(4) 1.1606(3) 0.0168(9) Uani 1 1 d . . .
O8 O 0.6720(4) 0.0240(3) 1.0771(3) 0.0283(8) Uani 1 1 d . . .
O9 O 0.5046(4) -0.0777(3) 1.1718(3) 0.0279(8) Uani 1 1 d . . .
C11 C 0.2918(5) 0.2510(4) 0.9795(4) 0.0198(9) Uani 1 1 d . . .
C12 C 0.1606(5) 0.2365(4) 1.0197(4) 0.0222(10) Uani 1 1 d . . .
H12 H 0.1272 0.1688 1.0576 0.027 Uiso 1 1 calc R . .
C13 C 0.0785(6) 0.3214(4) 1.0041(4) 0.0272(11) Uani 1 1 d . . .
I13 I -0.12229(4) 0.29710(3) 1.06257(3) 0.03532(12) Uani 1 1 d . . .
C14 C 0.1253(7) 0.4211(5) 0.9485(5) 0.0346(13) Uani 1 1 d . . .
H14 H 0.0677 0.4790 0.9369 0.042 Uiso 1 1 calc R . .
C15 C 0.2574(7) 0.4344(5) 0.9102(5) 0.0345(13) Uani 1 1 d . . .
H15 H 0.2912 0.5020 0.8738 0.041 Uiso 1 1 calc R . .
C16 C 0.3416(6) 0.3499(4) 0.9243(4) 0.0271(11) Uani 1 1 d . . .
H16 H 0.4315 0.3598 0.8968 0.033 Uiso 1 1 calc R . .
C17 C 0.3761(5) 0.1592(4) 0.9882(4) 0.0188(9) Uani 1 1 d . . .
O18 O 0.4905(4) 0.1747(3) 0.9452(3) 0.0289(8) Uani 1 1 d . . .
O19 O 0.3230(4) 0.0729(3) 1.0380(3) 0.0326(9) Uani 1 1 d . . .
C21 C 1.6081(5) 0.2802(4) 0.4226(4) 0.0212(9) Uani 1 1 d . . .
C22 C 1.5564(6) 0.3011(5) 0.3302(4) 0.0271(11) Uani 1 1 d . . .
H22 H 1.5097 0.3650 0.2891 0.033 Uiso 1 1 calc R . .
C23 C 1.5738(6) 0.2276(5) 0.2985(5) 0.0361(14) Uani 1 1 d . . .
I23 I 1.49925(5) 0.25691(5) 0.15914(4) 0.05542(17) Uani 1 1 d . . .
C24 C 1.6402(9) 0.1336(6) 0.3575(6) 0.0506(19) Uani 1 1 d . . .
H24 H 1.6500 0.0833 0.3358 0.061 Uiso 1 1 calc R . .
C25 C 1.6928(9) 0.1142(6) 0.4500(6) 0.052(2) Uani 1 1 d . . .
H25 H 1.7392 0.0502 0.4913 0.062 Uiso 1 1 calc R . .
C26 C 1.6776(7) 0.1877(5) 0.4817(5) 0.0379(14) Uani 1 1 d . . .
H26 H 1.7150 0.1745 0.5439 0.045 Uiso 1 1 calc R . .
C27 C 1.5873(5) 0.3558(4) 0.4616(4) 0.0180(9) Uani 1 1 d . . .
O28 O 1.5094(3) 0.4352(3) 0.4110(3) 0.0184(6) Uani 1 1 d . . .
O29 O 1.6432(4) 0.3399(3) 0.5394(3) 0.0261(8) Uani 1 1 d . . .
C1L C 1.1244(5) 0.3525(5) 0.5784(4) 0.0274(11) Uani 1 1 d . . .
H1L H 1.0486 0.3526 0.5418 0.033 Uiso 1 1 calc R . .
C2L C 1.2369(5) 0.4093(5) 0.5278(4) 0.0279(12) Uani 1 1 d . . .
H2L H 1.2368 0.4478 0.4559 0.033 Uiso 1 1 calc R . .
N3L N 1.3464(4) 0.4121(3) 0.5764(3) 0.0179(8) Uani 1 1 d . . .
C4L C 1.3462(5) 0.3554(5) 0.6776(4) 0.0259(11) Uani 1 1 d . . .
H4L H 1.4233 0.3561 0.7126 0.031 Uiso 1 1 calc R . .
C5L C 1.2392(5) 0.2960(4) 0.7329(4) 0.0265(11) Uani 1 1 d . . .
H5L H 1.2442 0.2557 0.8045 0.032 Uiso 1 1 calc R . .
C6L C 1.1239(5) 0.2950(4) 0.6840(3) 0.0166(9) Uani 1 1 d . . .
C7L C 1.0029(5) 0.2372(3) 0.7422(4) 0.0167(9) Uani 1 1 d . . .
C8L C 0.8784(5) 0.2534(4) 0.6980(4) 0.0263(11) Uani 1 1 d . . .
H8L H 0.8694 0.2990 0.6274 0.032 Uiso 1 1 calc R . .
C9L C 0.7658(5) 0.2028(4) 0.7571(4) 0.0242(11) Uani 1 1 d . . .
H9L H 0.6811 0.2143 0.7250 0.029 Uiso 1 1 calc R . .
N10L N 0.7717(4) 0.1389(3) 0.8567(3) 0.0175(8) Uani 1 1 d . . .
C11L C 0.8934(5) 0.1212(5) 0.8995(4) 0.0276(11) Uani 1 1 d . . .
H11L H 0.8996 0.0748 0.9701 0.033 Uiso 1 1 calc R . .
C12L C 1.0095(5) 0.1667(4) 0.8461(4) 0.0257(11) Uani 1 1 d . . .
H12L H 1.0939 0.1505 0.8794 0.031 Uiso 1 1 calc R . .
C1S C 0.8334(7) 0.5110(5) 0.7596(5) 0.0371(14) Uani 1 1 d . . .
C2S C 0.9465(8) 0.5125(6) 0.7032(7) 0.0503(19) Uani 1 1 d . . .
H2S H 0.9635 0.4582 0.6875 0.060 Uiso 1 1 calc R . .
C3S C 1.0377(8) 0.5923(8) 0.6680(6) 0.056(2) Uani 1 1 d . . .
H3S H 1.1157 0.5926 0.6286 0.068 Uiso 1 1 calc R . .
C4S C 1.0127(9) 0.6709(7) 0.6916(6) 0.058(2) Uani 1 1 d . . .
H4S H 1.0736 0.7257 0.6688 0.070 Uiso 1 1 calc R . .
C5S C 0.8977(9) 0.6687(6) 0.7489(7) 0.055(2) Uani 1 1 d . . .
H5S H 0.8799 0.7221 0.7657 0.066 Uiso 1 1 calc R . .
C6S C 0.8101(7) 0.5902(6) 0.7812(6) 0.0453(16) Uani 1 1 d . . .
H6S H 0.7311 0.5904 0.8195 0.054 Uiso 1 1 calc R . .
C7S C 0.7362(8) 0.4228(6) 0.7989(8) 0.058(2) Uani 1 1 d . . .
H7S1 H 0.7902 0.3570 0.8296 0.070 Uiso 1 1 calc R . .
H7S2 H 0.6784 0.4244 0.8535 0.070 Uiso 1 1 calc R . .
O8S O 0.6563(8) 0.4231(6) 0.7311(6) 0.0732(18) Uiso 1 1 d . . .
H1S H 0.5802 0.4501 0.7337 0.088 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 O8 1.969(4) . ?
Cu1 O9 1.969(4) 2_657 ?
Cu1 O18 1.970(4) . ?
Cu1 O19 1.970(4) 2_657 ?
Cu1 N10L 2.128(4) . ?
Cu1 Cu1 2.6366(10) 2_657 ?
Cu2 N3L 1.979(4) . ?
Cu2 N3L 1.979(4) 2_866 ?
Cu2 O28 1.996(3) . ?
Cu2 O28 1.996(3) 2_866 ?
C1 C6 1.394(7) . ?
C1 C2 1.402(7) . ?
C1 C7 1.499(6) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(8) . ?
C3 I3 2.101(5) . ?
C4 C5 1.372(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O8 1.257(6) . ?
C7 O9 1.259(6) . ?
O9 Cu1 1.969(4) 2_657 ?
C11 C12 1.386(7) . ?
C11 C16 1.393(7) . ?
C11 C17 1.508(7) . ?
C12 C13 1.385(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(8) . ?
C13 I13 2.107(6) . ?
C14 C15 1.384(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O18 1.250(6) . ?
C17 O19 1.257(6) . ?
O19 Cu1 1.970(4) 2_657 ?
C21 C26 1.382(8) . ?
C21 C22 1.391(7) . ?
C21 C27 1.503(7) . ?
C22 C23 1.391(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(10) . ?
C23 I23 2.093(6) . ?
C24 C25 1.401(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O29 1.232(6) . ?
C27 O28 1.281(6) . ?
C1L C2L 1.386(7) . ?
C1L C6L 1.395(7) . ?
C1L H1L 0.9500 . ?
C2L N3L 1.348(7) . ?
C2L H2L 0.9500 . ?
N3L C4L 1.338(6) . ?
C4L C5L 1.375(7) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.389(7) . ?
C5L H5L 0.9500 . ?
C6L C7L 1.488(6) . ?
C7L C8L 1.379(7) . ?
C7L C12L 1.402(7) . ?
C8L C9L 1.392(6) . ?
C8L H8L 0.9500 . ?
C9L N10L 1.335(6) . ?
C9L H9L 0.9500 . ?
N10L C11L 1.341(6) . ?
C11L C12L 1.374(7) . ?
C11L H11L 0.9500 . ?
C12L H12L 0.9500 . ?
C1S C2S 1.368(10) . ?
C1S C6S 1.371(9) . ?
C1S C7S 1.520(10) . ?
C2S C3S 1.397(12) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.384(13) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.387(13) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.363(11) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S O8S 1.320(11) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
O8S H1S 0.8400 . ?

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
O8 Cu1 O9 168.32(15) . 2_657 ?
O8 Cu1 O18 89.80(19) . . ?
O9 Cu1 O18 89.32(18) 2_657 . ?
O8 Cu1 O19 88.3(2) . 2_657 ?
O9 Cu1 O19 90.2(2) 2_657 2_657 ?
O18 Cu1 O19 168.10(15) . 2_657 ?
O8 Cu1 N10L 96.17(15) . . ?
O9 Cu1 N10L 95.43(15) 2_657 . ?
O18 Cu1 N10L 100.62(16) . . ?
O19 Cu1 N10L 91.27(16) 2_657 . ?
O8 Cu1 Cu1 83.38(11) . 2_657 ?
O9 Cu1 Cu1 84.94(11) 2_657 2_657 ?
O18 Cu1 Cu1 86.54(11) . 2_657 ?
O19 Cu1 Cu1 81.57(11) 2_657 2_657 ?
N10L Cu1 Cu1 172.82(12) . 2_657 ?
N3L Cu2 N3L 179.997(1) . 2_866 ?
N3L Cu2 O28 89.31(15) . . ?
N3L Cu2 O28 90.69(15) 2_866 . ?
N3L Cu2 O28 90.69(15) . 2_866 ?
N3L Cu2 O28 89.31(15) 2_866 2_866 ?
O28 Cu2 O28 180.000(1) . 2_866 ?
C6 C1 C2 120.0(5) . . ?
C6 C1 C7 121.0(4) . . ?
C2 C1 C7 119.0(4) . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 I3 118.0(4) . . ?
C4 C3 I3 120.7(4) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.4(5) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O8 C7 O9 125.4(4) . . ?
O8 C7 C1 117.1(4) . . ?
O9 C7 C1 117.4(4) . . ?
C7 O8 Cu1 124.1(3) . . ?
C7 O9 Cu1 122.2(3) . 2_657 ?
C12 C11 C16 120.5(5) . . ?
C12 C11 C17 119.2(4) . . ?
C16 C11 C17 120.1(5) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 I13 118.6(4) . . ?
C14 C13 I13 120.3(4) . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 119.0(5) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
O18 C17 O19 125.5(5) . . ?
O18 C17 C11 118.4(4) . . ?
O19 C17 C11 116.1(4) . . ?
C17 O18 Cu1 120.3(3) . . ?
C17 O19 Cu1 126.0(3) . 2_657 ?
C26 C21 C22 120.3(5) . . ?
C26 C21 C27 118.6(5) . . ?
C22 C21 C27 121.1(5) . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 I23 118.3(4) . . ?
C22 C23 I23 120.4(5) . . ?
C23 C24 C25 118.6(6) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C21 C26 C25 119.9(6) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O29 C27 O28 122.7(4) . . ?
O29 C27 C21 120.2(4) . . ?
O28 C27 C21 117.1(4) . . ?
C27 O28 Cu2 101.3(3) . . ?
C2L C1L C6L 119.1(5) . . ?
C2L C1L H1L 120.5 . . ?
C6L C1L H1L 120.5 . . ?
N3L C2L C1L 122.7(5) . . ?
N3L C2L H2L 118.7 . . ?
C1L C2L H2L 118.7 . . ?
C4L N3L C2L 117.9(4) . . ?
C4L N3L Cu2 121.4(3) . . ?
C2L N3L Cu2 120.7(3) . . ?
N3L C4L C5L 122.7(5) . . ?
N3L C4L H4L 118.6 . . ?
C5L C4L H4L 118.6 . . ?
C4L C5L C6L 120.0(5) . . ?
C4L C5L H5L 120.0 . . ?
C6L C5L H5L 120.0 . . ?
C5L C6L C1L 117.5(4) . . ?
C5L C6L C7L 121.3(4) . . ?
C1L C6L C7L 121.2(4) . . ?
C8L C7L C12L 117.0(4) . . ?
C8L C7L C6L 121.9(4) . . ?
C12L C7L C6L 121.0(4) . . ?
C7L C8L C9L 119.8(5) . . ?
C7L C8L H8L 120.1 . . ?
C9L C8L H8L 120.1 . . ?
N10L C9L C8L 122.8(5) . . ?
N10L C9L H9L 118.6 . . ?
C8L C9L H9L 118.6 . . ?
C9L N10L C11L 117.4(4) . . ?
C9L N10L Cu1 122.0(3) . . ?
C11L N10L Cu1 120.5(3) . . ?
N10L C11L C12L 123.2(5) . . ?
N10L C11L H11L 118.4 . . ?
C12L C11L H11L 118.4 . . ?
C11L C12L C7L 119.6(5) . . ?
C11L C12L H12L 120.2 . . ?
C7L C12L H12L 120.2 . . ?
C2S C1S C6S 118.5(7) . . ?
C2S C1S C7S 120.9(7) . . ?
C6S C1S C7S 120.6(7) . . ?
C1S C2S C3S 121.4(7) . . ?
C1S C2S H2S 119.3 . . ?
C3S C2S H2S 119.3 . . ?
C4S C3S C2S 119.0(8) . . ?
C4S C3S H3S 120.5 . . ?
C2S C3S H3S 120.5 . . ?
C3S C4S C5S 119.2(7) . . ?
C3S C4S H4S 120.4 . . ?
C5S C4S H4S 120.4 . . ?
C6S C5S C4S 120.3(7) . . ?
C6S C5S H5S 119.8 . . ?
C4S C5S H5S 119.8 . . ?
C5S C6S C1S 121.6(7) . . ?
C5S C6S H6S 119.2 . . ?
C1S C6S H6S 119.2 . . ?
O8S C7S C1S 115.9(8) . . ?
O8S C7S H7S1 108.3 . . ?
C1S C7S H7S1 108.3 . . ?
O8S C7S H7S2 108.3 . . ?
C1S C7S H7S2 108.3 . . ?
H7S1 C7S H7S2 107.4 . . ?
C7S O8S H1S 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
C6 C1 C2 C3 0.5(7) . . . . ?
C7 C1 C2 C3 -177.2(4) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C1 C2 C3 I3 179.9(4) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
I3 C3 C4 C5 179.3(4) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C7 C1 C6 C5 177.6(5) . . . . ?
C4 C5 C6 C1 -0.7(9) . . . . ?
C6 C1 C7 O8 -179.5(5) . . . . ?
C2 C1 C7 O8 -1.7(7) . . . . ?
C6 C1 C7 O9 -1.5(7) . . . . ?
C2 C1 C7 O9 176.2(5) . . . . ?
O9 C7 O8 Cu1 -0.9(8) . . . . ?
C1 C7 O8 Cu1 176.9(3) . . . . ?
O9 Cu1 O8 C7 1.4(12) 2_657 . . . ?
O18 Cu1 O8 C7 87.1(4) . . . . ?
O19 Cu1 O8 C7 -81.2(4) 2_657 . . . ?
N10L Cu1 O8 C7 -172.2(4) . . . . ?
Cu1 Cu1 O8 C7 0.5(4) 2_657 . . . ?
O8 C7 O9 Cu1 0.6(7) . . . 2_657 ?
C1 C7 O9 Cu1 -177.2(3) . . . 2_657 ?
C16 C11 C12 C13 0.4(8) . . . . ?
C17 C11 C12 C13 -174.3(5) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C11 C12 C13 I13 178.2(4) . . . . ?
C12 C13 C14 C15 -1.4(9) . . . . ?
I13 C13 C14 C15 -179.3(5) . . . . ?
C13 C14 C15 C16 1.8(10) . . . . ?
C12 C11 C16 C15 0.0(8) . . . . ?
C17 C11 C16 C15 174.7(5) . . . . ?
C14 C15 C16 C11 -1.2(9) . . . . ?
C12 C11 C17 O18 174.8(5) . . . . ?
C16 C11 C17 O18 0.0(7) . . . . ?
C12 C11 C17 O19 -4.2(7) . . . . ?
C16 C11 C17 O19 -179.0(5) . . . . ?
O19 C17 O18 Cu1 4.0(7) . . . . ?
C11 C17 O18 Cu1 -175.0(3) . . . . ?
O8 Cu1 O18 C17 -85.7(4) . . . . ?
O9 Cu1 O18 C17 82.7(4) 2_657 . . . ?
O19 Cu1 O18 C17 -5.0(12) 2_657 . . . ?
N10L Cu1 O18 C17 178.1(4) . . . . ?
Cu1 Cu1 O18 C17 -2.3(4) 2_657 . . . ?
O18 C17 O19 Cu1 -3.4(8) . . . 2_657 ?
C11 C17 O19 Cu1 175.6(3) . . . 2_657 ?
C26 C21 C22 C23 0.8(9) . . . . ?
C27 C21 C22 C23 -177.8(5) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C21 C22 C23 I23 -179.3(4) . . . . ?
C22 C23 C24 C25 -1.3(12) . . . . ?
I23 C23 C24 C25 178.7(7) . . . . ?
C23 C24 C25 C26 0.4(14) . . . . ?
C22 C21 C26 C25 -1.7(10) . . . . ?
C27 C21 C26 C25 176.9(7) . . . . ?
C24 C25 C26 C21 1.1(13) . . . . ?
C26 C21 C27 O29 7.4(8) . . . . ?
C22 C21 C27 O29 -174.0(5) . . . . ?
C26 C21 C27 O28 -172.1(5) . . . . ?
C22 C21 C27 O28 6.5(7) . . . . ?
O29 C27 O28 Cu2 -5.3(5) . . . . ?
C21 C27 O28 Cu2 174.1(3) . . . . ?
N3L Cu2 O28 C27 -87.0(3) . . . . ?
N3L Cu2 O28 C27 93.0(3) 2_866 . . . ?
C6L C1L C2L N3L -0.4(9) . . . . ?
C1L C2L N3L C4L 1.6(9) . . . . ?
C1L C2L N3L Cu2 -177.1(5) . . . . ?
O28 Cu2 N3L C4L 128.7(4) . . . . ?
O28 Cu2 N3L C4L -51.3(4) 2_866 . . . ?
O28 Cu2 N3L C2L -52.6(4) . . . . ?
O28 Cu2 N3L C2L 127.4(4) 2_866 . . . ?
C2L N3L C4L C5L -0.7(9) . . . . ?
Cu2 N3L C4L C5L 178.0(5) . . . . ?
N3L C4L C5L C6L -1.4(9) . . . . ?
C4L C5L C6L C1L 2.5(8) . . . . ?
C4L C5L C6L C7L -175.9(5) . . . . ?
C2L C1L C6L C5L -1.6(8) . . . . ?
C2L C1L C6L C7L 176.8(5) . . . . ?
C5L C6L C7L C8L 165.2(5) . . . . ?
C1L C6L C7L C8L -13.2(8) . . . . ?
C5L C6L C7L C12L -12.0(8) . . . . ?
C1L C6L C7L C12L 169.6(5) . . . . ?
C12L C7L C8L C9L 1.8(8) . . . . ?
C6L C7L C8L C9L -175.5(5) . . . . ?
C7L C8L C9L N10L 0.8(9) . . . . ?
C8L C9L N10L C11L -2.4(8) . . . . ?
C8L C9L N10L Cu1 -178.4(4) . . . . ?
O8 Cu1 N10L C9L -162.7(4) . . . . ?
O9 Cu1 N10L C9L 18.6(4) 2_657 . . . ?
O18 Cu1 N10L C9L -71.8(4) . . . . ?
O19 Cu1 N10L C9L 108.9(4) 2_657 . . . ?
O8 Cu1 N10L C11L 21.4(4) . . . . ?
O9 Cu1 N10L C11L -157.4(4) 2_657 . . . ?
O18 Cu1 N10L C11L 112.3(4) . . . . ?
O19 Cu1 N10L C11L -67.0(4) 2_657 . . . ?
C9L N10L C11L C12L 1.2(9) . . . . ?
Cu1 N10L C11L C12L 177.3(5) . . . . ?
N10L C11L C12L C7L 1.5(10) . . . . ?
C8L C7L C12L C11L -2.9(8) . . . . ?
C6L C7L C12L C11L 174.4(5) . . . . ?
C6S C1S C2S C3S 0.3(11) . . . . ?
C7S C1S C2S C3S -179.0(7) . . . . ?
C1S C2S C3S C4S 0.3(12) . . . . ?
C2S C3S C4S C5S -0.3(12) . . . . ?
C3S C4S C5S C6S -0.3(13) . . . . ?
C4S C5S C6S C1S 0.9(13) . . . . ?
C2S C1S C6S C5S -0.9(12) . . . . ?
C7S C1S C6S C5S 178.3(7) . . . . ?
C2S C1S C7S O8S -74.9(10) . . . . ?
C6S C1S C7S O8S 105.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.902
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         5.549
_refine_diff_density_min         -3.342
_refine_diff_density_rms         0.178

# END
# compound 5

data_5
_database_code_depnum_ccdc_archive 'CCDC 685837'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cu I2 N2 O4, C7 H8 O'
_chemical_formula_sum            'C33 H28 Cu I2 N2 O5'
_chemical_formula_weight         849.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 '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 0.0053 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0095 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3357 1.1466 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.5356 1.6412 '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)

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

_cell_length_a                   7.9727(17)
_cell_length_b                   22.654(5)
_cell_length_c                   8.7259(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.636(2)
_cell_angle_gamma                90.00
_cell_volume                     1517.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.60

_exptl_crystal_description       Needle
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.67100
_diffrn_radiation_type           synchrotron
_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            20677
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         28.65
_reflns_number_total             8986
_reflns_number_gt                8345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0262P)²+14.3135P] 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   0.05(3)
_refine_ls_number_reflns         8986
_refine_ls_number_parameters     389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 -0.16970(11) 0.24937(4) 0.72522(9) 0.01532(15) Uani 1 1 d . . .
C1 C -0.3203(9) 0.0881(3) 0.5303(8) 0.0208(13) Uani 1 1 d . . .
C2 C -0.2410(9) 0.0332(3) 0.5685(8) 0.0192(13) Uani 1 1 d . . .
H2 H -0.1495 0.0276 0.6629 0.023 Uiso 1 1 calc R . .
C3 C -0.3017(10) -0.0136(3) 0.4617(8) 0.0220(13) Uani 1 1 d . . .
I3 I -0.01957(6) 0.59722(2) 0.70929(5) 0.02372(10) Uani 1 1 d . . .
C4 C -0.4389(11) -0.0070(4) 0.3253(9) 0.0269(15) Uani 1 1 d . . .
H4 H -0.4802 -0.0395 0.2567 0.032 Uiso 1 1 calc R . .
C5 C -0.5139(10) 0.0486(4) 0.2921(9) 0.0256(15) Uani 1 1 d . . .
H5 H -0.6054 0.0545 0.1979 0.031 Uiso 1 1 calc R . .
C6 C -0.4567(9) 0.0954(4) 0.3945(8) 0.0237(12) Uani 1 1 d . . .
H6 H -0.5114 0.1328 0.3716 0.028 Uiso 1 1 calc R . .
C7 C -0.2486(9) 0.1407(3) 0.6332(8) 0.0184(12) Uani 1 1 d . . .
O8 O -0.3217(6) 0.1902(2) 0.5890(6) 0.0180(9) Uani 1 1 d . . .
O9 O -0.1241(7) 0.1350(2) 0.7545(6) 0.0229(10) Uani 1 1 d . . .
C11 C 0.0122(9) 0.4129(3) 0.8596(8) 0.0179(13) Uani 1 1 d . . .
C12 C -0.0372(9) 0.4656(3) 0.7720(8) 0.0175(12) Uani 1 1 d . . .
H12 H -0.1264 0.4657 0.6746 0.021 Uiso 1 1 calc R . .
C13 C 0.0493(9) 0.5175(3) 0.8331(8) 0.0200(13) Uani 1 1 d . . .
I13 I -0.18776(7) -0.09698(2) 0.51867(6) 0.02811(12) Uani 1 1 d . . .
C14 C 0.1829(10) 0.5178(3) 0.9737(9) 0.0242(14) Uani 1 1 d . . .
H14 H 0.2416 0.5534 1.0132 0.029 Uiso 1 1 calc R . .
C15 C 0.2289(10) 0.4653(4) 1.0549(9) 0.0258(15) Uani 1 1 d . . .
H15 H 0.3207 0.4651 1.1505 0.031 Uiso 1 1 calc R . .
C16 C 0.1437(9) 0.4131(3) 0.9996(7) 0.0198(13) Uani 1 1 d . . .
H16 H 0.1758 0.3775 1.0577 0.024 Uiso 1 1 calc R . .
C17 C -0.0808(9) 0.3565(3) 0.7922(8) 0.0173(12) Uani 1 1 d . . .
O18 O -0.2145(7) 0.3574(2) 0.6787(6) 0.0214(10) Uani 1 1 d . . .
O19 O -0.0133(7) 0.3085(2) 0.8584(6) 0.0196(9) Uani 1 1 d . . .
C1L C 0.0361(11) 0.2723(4) 0.3290(9) 0.0253(15) Uani 1 1 d . . .
H1L H -0.0064 0.2883 0.2250 0.030 Uiso 1 1 calc R . .
C2L C -0.0705(10) 0.2701(4) 0.4316(8) 0.0230(14) Uani 1 1 d . . .
H2L H -0.1847 0.2860 0.3971 0.028 Uiso 1 1 calc R . .
N3L N -0.0188(8) 0.2467(3) 0.5747(6) 0.0177(10) Uani 1 1 d . . .
C4L C 0.1419(9) 0.2229(4) 0.6228(8) 0.0215(14) Uani 1 1 d . . .
H4L H 0.1780 0.2050 0.7248 0.026 Uiso 1 1 calc R . .
C5L C 0.2560(11) 0.2238(4) 0.5279(10) 0.0267(15) Uani 1 1 d . . .
H5L H 0.3672 0.2057 0.5642 0.032 Uiso 1 1 calc R . .
C6L C 0.2088(11) 0.2506(4) 0.3814(9) 0.0268(15) Uani 1 1 d . . .
C7L C 0.3418(11) 0.2590(4) 0.2857(10) 0.0298(16) Uani 1 1 d . . .
H7A H 0.3548 0.3017 0.2673 0.036 Uiso 1 1 calc R . .
H7B H 0.4562 0.2438 0.3482 0.036 Uiso 1 1 calc R . .
C8L C 0.2880(10) 0.2271(4) 0.1259(10) 0.0273(15) Uani 1 1 d . . .
H8A H 0.2727 0.1845 0.1436 0.033 Uiso 1 1 calc R . .
H8B H 0.1752 0.2430 0.0616 0.033 Uiso 1 1 calc R . .
C9L C 0.4231(11) 0.2352(4) 0.0378(8) 0.0260(15) Uani 1 1 d . . .
C10L C 0.4173(11) 0.2820(4) -0.0669(9) 0.0276(16) Uani 1 1 d . . .
H10L H 0.3271 0.3105 -0.0823 0.033 Uiso 1 1 calc R . .
C11L C 0.5442(10) 0.2868(3) -0.1487(9) 0.0228(14) Uani 1 1 d . . .
H11L H 0.5364 0.3186 -0.2211 0.027 Uiso 1 1 calc R . .
N12L N 0.6771(7) 0.2487(3) -0.1306(7) 0.0195(10) Uani 1 1 d . . .
C13L C 0.6879(11) 0.2061(4) -0.0235(9) 0.0264(16) Uani 1 1 d . . .
H13L H 0.7838 0.1797 -0.0060 0.032 Uiso 1 1 calc R . .
C14L C 0.5689(12) 0.1976(4) 0.0640(11) 0.034(2) Uani 1 1 d . . .
H14L H 0.5853 0.1669 0.1408 0.041 Uiso 1 1 calc R . .
C1S C 0.2916(10) 1.0142(4) 0.7805(9) 0.0254(15) Uani 1 1 d . . .
C2S C 0.3417(10) 0.9863(4) 0.6577(9) 0.0280(16) Uani 1 1 d . . .
H2S H 0.3633 1.0095 0.5743 0.034 Uiso 1 1 calc R . .
C3S C 0.3609(9) 0.9258(4) 0.6542(9) 0.0291(17) Uani 1 1 d . . .
H3S H 0.3908 0.9073 0.5674 0.035 Uiso 1 1 calc R . .
C4S C 0.3356(10) 0.8921(4) 0.7808(10) 0.0309(18) Uani 1 1 d . . .
H4S H 0.3544 0.8507 0.7837 0.037 Uiso 1 1 calc R . .
C5S C 0.2834(12) 0.9195(4) 0.9007(10) 0.0323(17) Uani 1 1 d . . .
H5S H 0.2610 0.8966 0.9842 0.039 Uiso 1 1 calc R . .
C6S C 0.2631(11) 0.9801(4) 0.9009(8) 0.0289(16) Uani 1 1 d . . .
H6S H 0.2290 0.9984 0.9858 0.035 Uiso 1 1 calc R . .
C7S C 0.2820(11) 1.0806(4) 0.7822(10) 0.0307(17) Uani 1 1 d . . .
H7S1 H 0.3999 1.0967 0.7922 0.037 Uiso 1 1 calc R . .
H7S2 H 0.2057 1.0941 0.6789 0.037 Uiso 1 1 calc R . .
O1S O 0.2178(7) 1.1045(3) 0.9073(7) 0.0330(14) Uani 1 1 d . . .
H1S H 0.1085 1.1054 0.8780 0.040 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 O8 1.975(5) . ?
Cu1 N12L 1.976(6) 1_456 ?
Cu1 O19 1.980(5) . ?
Cu1 N3L 2.007(5) . ?
C1 C6 1.385(10) . ?
C1 C2 1.395(10) . ?
C1 C7 1.507(10) . ?
C2 C3 1.409(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(11) . ?
C3 I13 2.096(8) . ?
I3 C13 2.101(7) . ?
C4 C5 1.390(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O9 1.247(9) . ?
C7 O8 1.276(9) . ?
C11 C16 1.379(8) . ?
C11 C12 1.415(10) . ?
C11 C17 1.515(10) . ?
C12 C13 1.393(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(10) . ?
C14 C15 1.381(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O18 1.244(8) . ?
C17 O19 1.281(9) . ?
C1L C2L 1.392(10) . ?
C1L C6L 1.416(12) . ?
C1L H1L 0.9500 . ?
C2L N3L 1.316(8) . ?
C2L H2L 0.9500 . ?
N3L C4L 1.349(9) . ?
C4L C5L 1.385(10) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.374(11) . ?
C5L H5L 0.9500 . ?
C6L C7L 1.527(11) . ?
C7L C8L 1.526(12) . ?
C7L H7A 0.9900 . ?
C7L H7B 0.9900 . ?
C8L C9L 1.494(11) . ?
C8L H8A 0.9900 . ?
C8L H8B 0.9900 . ?
C9L C10L 1.392(10) . ?
C9L C14L 1.409(12) . ?
C10L C11L 1.391(10) . ?
C10L H10L 0.9500 . ?
C11L N12L 1.342(9) . ?
C11L H11L 0.9500 . ?
N12L C13L 1.331(10) . ?
N12L Cu1 1.976(6) 1_654 ?
C13L C14L 1.382(10) . ?
C13L H13L 0.9500 . ?
C14L H14L 0.9500 . ?
C1S C6S 1.371(11) . ?
C1S C2S 1.392(11) . ?
C1S C7S 1.508(12) . ?
C2S C3S 1.382(13) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.400(12) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.374(11) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.382(13) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S O1S 1.430(10) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
O1S H1S 0.8400 . ?

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
O8 Cu1 N12L 89.6(2) . 1_456 ?
O8 Cu1 O19 178.6(2) . . ?
N12L Cu1 O19 91.8(2) 1_456 . ?
O8 Cu1 N3L 87.9(2) . . ?
N12L Cu1 N3L 177.5(3) 1_456 . ?
O19 Cu1 N3L 90.6(2) . . ?
C6 C1 C2 120.7(7) . . ?
C6 C1 C7 120.0(7) . . ?
C2 C1 C7 119.2(7) . . ?
C1 C2 C3 117.5(7) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 122.3(7) . . ?
C4 C3 I13 119.4(6) . . ?
C2 C3 I13 118.2(5) . . ?
C5 C4 C3 118.1(7) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.6(8) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O9 C7 O8 122.7(7) . . ?
O9 C7 C1 120.8(7) . . ?
O8 C7 C1 116.5(6) . . ?
C7 O8 Cu1 105.0(4) . . ?
C16 C11 C12 120.7(7) . . ?
C16 C11 C17 121.4(6) . . ?
C12 C11 C17 117.8(6) . . ?
C13 C12 C11 117.9(6) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C14 C13 C12 121.6(7) . . ?
C14 C13 I3 118.8(5) . . ?
C12 C13 I3 119.6(5) . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.3(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 119.7(7) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O18 C17 O19 122.6(7) . . ?
O18 C17 C11 121.3(6) . . ?
O19 C17 C11 116.1(6) . . ?
C17 O19 Cu1 100.8(4) . . ?
C2L C1L C6L 119.2(7) . . ?
C2L C1L H1L 120.4 . . ?
C6L C1L H1L 120.4 . . ?
N3L C2L C1L 122.4(7) . . ?
N3L C2L H2L 118.8 . . ?
C1L C2L H2L 118.8 . . ?
C2L N3L C4L 119.0(6) . . ?
C2L N3L Cu1 121.3(5) . . ?
C4L N3L Cu1 119.7(4) . . ?
N3L C4L C5L 122.0(7) . . ?
N3L C4L H4L 119.0 . . ?
C5L C4L H4L 119.0 . . ?
C6L C5L C4L 120.2(7) . . ?
C6L C5L H5L 119.9 . . ?
C4L C5L H5L 119.9 . . ?
C5L C6L C1L 116.9(7) . . ?
C5L C6L C7L 120.5(7) . . ?
C1L C6L C7L 122.5(7) . . ?
C8L C7L C6L 112.0(7) . . ?
C8L C7L H7A 109.2 . . ?
C6L C7L H7A 109.2 . . ?
C8L C7L H7B 109.2 . . ?
C6L C7L H7B 109.2 . . ?
H7A C7L H7B 107.9 . . ?
C9L C8L C7L 110.4(7) . . ?
C9L C8L H8A 109.6 . . ?
C7L C8L H8A 109.6 . . ?
C9L C8L H8B 109.6 . . ?
C7L C8L H8B 109.6 . . ?
H8A C8L H8B 108.1 . . ?
C10L C9L C14L 116.5(7) . . ?
C10L C9L C8L 122.0(8) . . ?
C14L C9L C8L 121.4(7) . . ?
C11L C10L C9L 119.8(7) . . ?
C11L C10L H10L 120.1 . . ?
C9L C10L H10L 120.1 . . ?
N12L C11L C10L 123.3(7) . . ?
N12L C11L H11L 118.3 . . ?
C10L C11L H11L 118.3 . . ?
C13L N12L C11L 116.7(6) . . ?
C13L N12L Cu1 121.2(5) . 1_654 ?
C11L N12L Cu1 121.6(5) . 1_654 ?
N12L C13L C14L 124.4(7) . . ?
N12L C13L H13L 117.8 . . ?
C14L C13L H13L 117.8 . . ?
C13L C14L C9L 119.1(7) . . ?
C13L C14L H14L 120.5 . . ?
C9L C14L H14L 120.5 . . ?
C6S C1S C2S 118.5(8) . . ?
C6S C1S C7S 122.4(7) . . ?
C2S C1S C7S 119.0(7) . . ?
C3S C2S C1S 121.6(8) . . ?
C3S C2S H2S 119.2 . . ?
C1S C2S H2S 119.2 . . ?
C2S C3S C4S 118.8(7) . . ?
C2S C3S H3S 120.6 . . ?
C4S C3S H3S 120.6 . . ?
C5S C4S C3S 119.5(9) . . ?
C5S C4S H4S 120.2 . . ?
C3S C4S H4S 120.2 . . ?
C4S C5S C6S 120.6(8) . . ?
C4S C5S H5S 119.7 . . ?
C6S C5S H5S 119.7 . . ?
C1S C6S C5S 121.0(7) . . ?
C1S C6S H6S 119.5 . . ?
C5S C6S H6S 119.5 . . ?
O1S C7S C1S 114.4(7) . . ?
O1S C7S H7S1 108.7 . . ?
C1S C7S H7S1 108.7 . . ?
O1S C7S H7S2 108.7 . . ?
C1S C7S H7S2 108.7 . . ?
H7S1 C7S H7S2 107.6 . . ?
C7S O1S H1S 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
C6 C1 C2 C3 1.7(10) . . . . ?
C7 C1 C2 C3 -174.4(6) . . . . ?
C1 C2 C3 C4 -2.0(11) . . . . ?
C1 C2 C3 I13 -178.9(5) . . . . ?
C2 C3 C4 C5 2.1(11) . . . . ?
I13 C3 C4 C5 178.9(6) . . . . ?
C3 C4 C5 C6 -1.9(12) . . . . ?
C4 C5 C6 C1 1.7(11) . . . . ?
C2 C1 C6 C5 -1.7(11) . . . . ?
C7 C1 C6 C5 174.5(7) . . . . ?
C6 C1 C7 O9 -178.9(6) . . . . ?
C2 C1 C7 O9 -2.7(10) . . . . ?
C6 C1 C7 O8 1.0(9) . . . . ?
C2 C1 C7 O8 177.2(6) . . . . ?
O9 C7 O8 Cu1 9.9(8) . . . . ?
C1 C7 O8 Cu1 -169.9(5) . . . . ?
N12L Cu1 O8 C7 -96.7(4) 1_456 . . . ?
N3L Cu1 O8 C7 82.6(4) . . . . ?
C16 C11 C12 C13 -1.0(10) . . . . ?
C17 C11 C12 C13 -179.4(6) . . . . ?
C11 C12 C13 C14 1.5(10) . . . . ?
C11 C12 C13 I3 -179.5(5) . . . . ?
C12 C13 C14 C15 -0.7(11) . . . . ?
I3 C13 C14 C15 -179.7(6) . . . . ?
C13 C14 C15 C16 -0.5(12) . . . . ?
C12 C11 C16 C15 -0.2(10) . . . . ?
C17 C11 C16 C15 178.2(7) . . . . ?
C14 C15 C16 C11 1.0(11) . . . . ?
C16 C11 C17 O18 169.9(6) . . . . ?
C12 C11 C17 O18 -11.7(10) . . . . ?
C16 C11 C17 O19 -10.2(9) . . . . ?
C12 C11 C17 O19 168.1(6) . . . . ?
O18 C17 O19 Cu1 2.5(7) . . . . ?
C11 C17 O19 Cu1 -177.3(5) . . . . ?
N12L Cu1 O19 C17 -91.8(4) 1_456 . . . ?
N3L Cu1 O19 C17 88.9(4) . . . . ?
C6L C1L C2L N3L -2.2(12) . . . . ?
C1L C2L N3L C4L -1.4(12) . . . . ?
C1L C2L N3L Cu1 175.6(6) . . . . ?
O8 Cu1 N3L C2L 72.0(6) . . . . ?
O19 Cu1 N3L C2L -108.1(6) . . . . ?
O8 Cu1 N3L C4L -111.0(6) . . . . ?
O19 Cu1 N3L C4L 68.9(6) . . . . ?
C2L N3L C4L C5L 1.8(12) . . . . ?
Cu1 N3L C4L C5L -175.2(6) . . . . ?
N3L C4L C5L C6L 1.6(13) . . . . ?
C4L C5L C6L C1L -5.1(12) . . . . ?
C4L C5L C6L C7L 171.9(8) . . . . ?
C2L C1L C6L C5L 5.4(12) . . . . ?
C2L C1L C6L C7L -171.5(8) . . . . ?
C5L C6L C7L C8L 119.2(9) . . . . ?
C1L C6L C7L C8L -64.0(10) . . . . ?
C6L C7L C8L C9L -178.7(7) . . . . ?
C7L C8L C9L C10L -90.4(9) . . . . ?
C7L C8L C9L C14L 85.6(10) . . . . ?
C14L C9L C10L C11L 5.2(12) . . . . ?
C8L C9L C10L C11L -178.6(7) . . . . ?
C9L C10L C11L N12L -1.3(13) . . . . ?
C10L C11L N12L C13L -2.7(12) . . . . ?
C10L C11L N12L Cu1 169.5(6) . . . 1_654 ?
C11L N12L C13L C14L 2.5(13) . . . . ?
Cu1 N12L C13L C14L -169.7(7) 1_654 . . . ?
N12L C13L C14L C9L 1.6(15) . . . . ?
C10L C9L C14L C13L -5.3(13) . . . . ?
C8L C9L C14L C13L 178.4(8) . . . . ?
C6S C1S C2S C3S 0.8(11) . . . . ?
C7S C1S C2S C3S 176.8(7) . . . . ?
C1S C2S C3S C4S -2.5(11) . . . . ?
C2S C3S C4S C5S 3.5(11) . . . . ?
C3S C4S C5S C6S -2.8(13) . . . . ?
C2S C1S C6S C5S -0.1(12) . . . . ?
C7S C1S C6S C5S -176.0(8) . . . . ?
C4S C5S C6S C1S 1.1(13) . . . . ?
C6S C1S C7S O1S -8.2(11) . . . . ?
C2S C1S C7S O1S 176.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.65
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.189

# END
# compound 6

data_6
_database_code_depnum_ccdc_archive 'CCDC 685838'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H60 Cu3 I6 N6 O12'
_chemical_formula_sum            'C78 H60 Cu3 I6 N6 O12'
_chemical_formula_weight         2225.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 '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 0.0053 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0095 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3357 1.1466 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.5356 1.6412 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/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                   13.3056(7)
_cell_length_b                   12.9652(7)
_cell_length_c                   23.8435(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5180(10)
_cell_angle_gamma                90.00
_cell_volume                     3963.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9085
_cell_measurement_theta_min      4.825
_cell_measurement_theta_max      57.032

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2142
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7829
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.67100
_diffrn_radiation_type           sYNCHROTRON
_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            57068
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         28.64
_reflns_number_total             11952
_reflns_number_gt                8387
_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.
Displacement parameters of atoms c11a and c11b restrained to have
similar values.
Displacement parameters of atoms c12a and c12b restrained to have
similar values.
Displacement parameters of atoms n13a and n13b restrained to have
similar values.
Displacement parameters of atoms c14a and c14b restrained to have
similar values.
Displacement parameters of atoms c15a and c15b restrained to have
similar values.
Displacement parameters of atoms c16a and c16b restrained to have
similar values.
Atoms c11a c12a c13a c14a c15a c16a constrained to a regular hexagon.
Atoms c19a c20a c21a c22a c23a c24a constrained to a regular hexagon.
;

_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)+(0.0545P)²+9.2458P] 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         11952
_refine_ls_number_parameters     508
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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 0.48979(4) 0.35806(4) 0.54734(2) 0.01615(12) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.5000 1.0000 0.01874(17) Uani 1 2 d S . .
C1 C 0.4060(4) 0.3609(4) 0.3626(2) 0.0212(9) Uani 1 1 d . . .
C2 C 0.3410(4) 0.2750(4) 0.3515(2) 0.0217(9) Uani 1 1 d . . .
H2 H 0.3326 0.2330 0.3825 0.026 Uiso 1 1 calc R . .
C3 C 0.2883(4) 0.2514(4) 0.2942(2) 0.0249(10) Uani 1 1 d . . .
I3 I 0.18645(3) 0.12435(3) 0.278666(15) 0.02783(9) Uani 1 1 d . . .
C4 C 0.3011(4) 0.3103(4) 0.2485(2) 0.0281(11) Uani 1 1 d . . .
H4 H 0.2656 0.2930 0.2095 0.034 Uiso 1 1 calc R . .
C5 C 0.3668(5) 0.3954(4) 0.2605(2) 0.0301(11) Uani 1 1 d . . .
H5 H 0.3760 0.4370 0.2294 0.036 Uiso 1 1 calc R . .
C6 C 0.4190(4) 0.4203(4) 0.3174(2) 0.0261(10) Uani 1 1 d . . .
H6 H 0.4639 0.4786 0.3252 0.031 Uiso 1 1 calc R . .
C7 C 0.4613(4) 0.3907(4) 0.4249(2) 0.0202(9) Uani 1 1 d . . .
O8 O 0.4435(3) 0.3310(3) 0.46406(14) 0.0206(7) Uani 1 1 d . . .
O9 O 0.5168(3) 0.4687(3) 0.43382(15) 0.0245(7) Uani 1 1 d . . .
C11 C 0.5873(4) 0.2101(4) 0.7056(2) 0.0196(9) Uani 1 1 d . . .
C12 C 0.5875(4) 0.2833(4) 0.7479(2) 0.0206(9) Uani 1 1 d . . .
H12 H 0.5631 0.3512 0.7370 0.025 Uiso 1 1 calc R . .
C13 C 0.6232(4) 0.2575(4) 0.8061(2) 0.0223(9) Uani 1 1 d . . .
I13 I 0.62314(3) 0.37006(3) 0.869158(14) 0.02780(9) Uani 1 1 d . . .
C14 C 0.6601(5) 0.1599(4) 0.8232(2) 0.0320(12) Uani 1 1 d . . .
H14 H 0.6857 0.1432 0.8633 0.038 Uiso 1 1 calc R . .
C15 C 0.6590(5) 0.0864(5) 0.7805(3) 0.0356(13) Uani 1 1 d . . .
H15 H 0.6826 0.0184 0.7916 0.043 Uiso 1 1 calc R . .
C16 C 0.6236(4) 0.1115(4) 0.7217(2) 0.0275(11) Uani 1 1 d . . .
H16 H 0.6244 0.0612 0.6928 0.033 Uiso 1 1 calc R . .
C17 C 0.5521(3) 0.2388(4) 0.64242(19) 0.0181(8) Uani 1 1 d . . .
O18 O 0.5348(3) 0.3352(3) 0.63172(14) 0.0189(6) Uani 1 1 d . . .
O19 O 0.5414(3) 0.1724(3) 0.60410(15) 0.0251(7) Uani 1 1 d . . .
C21 C 0.9101(4) 0.3607(4) 0.8427(2) 0.0268(10) Uani 1 1 d . . .
C22 C 0.9446(4) 0.2660(5) 0.8272(3) 0.0337(12) Uani 1 1 d . . .
H22 H 0.9840 0.2207 0.8562 0.040 Uiso 1 1 calc R . .
C23 C 0.9204(5) 0.2390(5) 0.7689(3) 0.0394(14) Uani 1 1 d . . .
I23 I 0.98807(4) 0.10577(4) 0.74448(3) 0.06032(17) Uani 1 1 d . . .
C24 C 0.8571(5) 0.3018(6) 0.7264(3) 0.0467(17) Uani 1 1 d . . .
H24 H 0.8381 0.2810 0.6868 0.056 Uiso 1 1 calc R . .
C25 C 0.8228(5) 0.3930(5) 0.7423(3) 0.0377(13) Uani 1 1 d . . .
H25 H 0.7792 0.4358 0.7136 0.045 Uiso 1 1 calc R . .
C26 C 0.8506(4) 0.4247(5) 0.8003(2) 0.0315(12) Uani 1 1 d . . .
H26 H 0.8288 0.4901 0.8107 0.038 Uiso 1 1 calc R . .
C27 C 0.9404(4) 0.3920(4) 0.9054(2) 0.0261(10) Uani 1 1 d . . .
O28 O 0.9456(2) 0.4903(3) 0.91562(14) 0.0213(7) Uani 1 1 d . . .
O29 O 0.9615(3) 0.3264(3) 0.94425(17) 0.0317(8) Uani 1 1 d . . .
C11A C 0.1561(13) 0.3252(16) 0.4986(7) 0.021(2) Uiso 0.189(7) 1 d PGU . 1
H11A H 0.1043 0.2939 0.4680 0.025 Uiso 0.189(7) 1 calc PR . 1
C12A C 0.2599(15) 0.3245(18) 0.4973(8) 0.018(2) Uiso 0.189(7) 1 d PGU . 1
H12A H 0.2791 0.2928 0.4657 0.022 Uiso 0.189(7) 1 calc PR . 1
N13A N 0.3356(11) 0.3702(17) 0.5421(9) 0.0151(19) Uiso 0.189(7) 1 d PGU . 1
C14A C 0.3076(12) 0.4166(16) 0.5883(8) 0.021(2) Uiso 0.189(7) 1 d PGU . 1
H14A H 0.3593 0.4478 0.6189 0.026 Uiso 0.189(7) 1 calc PR . 1
C15A C 0.2038(14) 0.4173(16) 0.5896(8) 0.036(2) Uiso 0.189(7) 1 d PGU . 1
H15A H 0.1846 0.4490 0.6211 0.043 Uiso 0.189(7) 1 calc PR . 1
C16A C 0.1280(11) 0.3716(16) 0.5448(8) 0.019(2) Uiso 0.189(7) 1 d PGU . 1
C17A C 0.002(3) 0.393(3) 0.5338(16) 0.040(8) Uiso 0.189(7) 1 d P . 1
H17C H -0.0120 0.4625 0.5474 0.048 Uiso 0.189(7) 1 calc PR . 1
H17D H -0.0368 0.3842 0.4925 0.048 Uiso 0.189(7) 1 calc PR . 1
C18A C -0.022(3) 0.308(3) 0.5723(15) 0.036(7) Uiso 0.189(7) 1 d P . 1
H18C H 0.0150 0.3177 0.6139 0.043 Uiso 0.189(7) 1 calc PR . 1
H18D H -0.0062 0.2384 0.5595 0.043 Uiso 0.189(7) 1 calc PR . 1
C19A C -0.1453(15) 0.327(2) 0.5599(11) 0.039(8) Uiso 0.189(7) 1 d PG . 1
C20A C -0.1775(18) 0.390(2) 0.5987(10) 0.036(7) Uiso 0.189(7) 1 d PG . 1
H20A H -0.1273 0.4262 0.6281 0.043 Uiso 0.189(7) 1 calc PR . 1
C21A C -0.283(2) 0.402(2) 0.5944(12) 0.027(11) Uiso 0.189(7) 1 d PG . 1
H21A H -0.3052 0.4453 0.6209 0.032 Uiso 0.189(7) 1 calc PR . 1
N22A N -0.3567(15) 0.350(3) 0.5514(16) 0.018(13) Uiso 0.189(7) 1 d PG . 1
C23A C -0.3245(18) 0.286(3) 0.5125(13) 0.012(9) Uiso 0.189(7) 1 d PG . 1
H23A H -0.3747 0.2502 0.4831 0.015 Uiso 0.189(7) 1 calc PR . 1
C24A C -0.219(2) 0.2746(19) 0.5168(10) 0.030(9) Uiso 0.189(7) 1 d PG . 1
H24A H -0.1968 0.2311 0.4903 0.035 Uiso 0.189(7) 1 calc PR . 1
C11B C 0.1623(5) 0.3010(5) 0.5137(3) 0.0230(13) Uani 0.811(7) 1 d PU . 2
H11B H 0.1097 0.2744 0.4818 0.028 Uiso 0.811(7) 1 calc PR . 2
C12B C 0.2618(5) 0.3143(5) 0.5087(3) 0.0196(11) Uani 0.811(7) 1 d PU . 2
H12B H 0.2762 0.2961 0.4730 0.024 Uiso 0.811(7) 1 calc PR . 2
N13B N 0.3391(4) 0.3515(4) 0.5516(2) 0.0169(10) Uani 0.811(7) 1 d PU . 2
C14B C 0.3162(5) 0.3783(5) 0.6008(3) 0.0242(13) Uani 0.811(7) 1 d PU . 2
H14B H 0.3701 0.4062 0.6316 0.029 Uiso 0.811(7) 1 calc PR . 2
C15B C 0.2174(6) 0.3673(6) 0.6092(3) 0.0333(15) Uani 0.811(7) 1 d PU . 2
H15B H 0.2046 0.3878 0.6449 0.040 Uiso 0.811(7) 1 calc PR . 2
C16B C 0.1378(4) 0.3260(5) 0.5651(2) 0.0182(11) Uani 0.811(7) 1 d PU . 2
C17B C 0.0307(5) 0.3106(5) 0.5714(3) 0.0236(13) Uani 0.811(7) 1 d P . 2
H17A H 0.0321 0.3154 0.6130 0.028 Uiso 0.811(7) 1 calc PR . 2
H17B H 0.0061 0.2407 0.5575 0.028 Uiso 0.811(7) 1 calc PR . 2
C18B C -0.0455(5) 0.3913(5) 0.5365(3) 0.0277(15) Uani 0.811(7) 1 d P . 2
H18A H -0.0197 0.4609 0.5504 0.033 Uiso 0.811(7) 1 calc PR . 2
H18B H -0.0458 0.3863 0.4951 0.033 Uiso 0.811(7) 1 calc PR . 2
C19B C -0.1544(4) 0.3800(5) 0.5410(3) 0.0212(12) Uani 0.811(7) 1 d P . 2
C20B C -0.1925(4) 0.4361(5) 0.5803(3) 0.0223(12) Uani 0.811(7) 1 d P . 2
H20B H -0.1488 0.4838 0.6058 0.027 Uiso 0.811(7) 1 calc PR . 2
C21B C -0.2934(5) 0.4224(6) 0.5820(3) 0.0194(14) Uani 0.811(7) 1 d P . 2
H21B H -0.3170 0.4590 0.6105 0.023 Uiso 0.811(7) 1 calc PR . 2
N22B N -0.3604(5) 0.3606(9) 0.5458(5) 0.019(2) Uani 0.811(7) 1 d P . 2
C23B C -0.3229(6) 0.3053(9) 0.5085(4) 0.023(2) Uani 0.811(7) 1 d P . 2
H23B H -0.3692 0.2596 0.4828 0.027 Uiso 0.811(7) 1 calc PR . 2
C24B C -0.2230(5) 0.3105(6) 0.5053(3) 0.0223(13) Uani 0.811(7) 1 d P . 2
H24B H -0.1998 0.2674 0.4791 0.027 Uiso 0.811(7) 1 calc PR . 2
C1L C 0.6771(4) 0.5661(4) 0.9706(2) 0.0209(9) Uani 1 1 d . . .
H1L H 0.6275 0.6018 0.9408 0.025 Uiso 1 1 calc R . .
C2L C 0.7784(4) 0.5552(4) 0.9673(2) 0.0208(9) Uani 1 1 d . . .
H2L H 0.7962 0.5832 0.9344 0.025 Uiso 1 1 calc R . .
N3L N 0.8531(3) 0.5074(3) 1.00779(17) 0.0204(8) Uani 1 1 d . . .
C4L C 0.8251(4) 0.4669(4) 1.0534(2) 0.0265(11) Uani 1 1 d . . .
H4L H 0.8770 0.4331 1.0829 0.032 Uiso 1 1 calc R . .
C5L C 0.7251(4) 0.4718(4) 1.0597(2) 0.0253(10) Uani 1 1 d . . .
H5L H 0.7089 0.4398 1.0920 0.030 Uiso 1 1 calc R . .
C6L C 0.6476(3) 0.5242(3) 1.0180(2) 0.0177(8) Uani 1 1 d . . .
C7L C 0.5376(3) 0.5335(4) 1.0225(2) 0.0190(9) Uani 1 1 d . . .
H7L1 H 0.5152 0.6065 1.0168 0.023 Uiso 1 1 calc R . .
H7L2 H 0.5350 0.5126 1.0620 0.023 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 O8 1.947(3) . ?
Cu1 O18 1.962(3) . ?
Cu1 N22B 2.004(6) 1_655 ?
Cu1 N22A 2.02(3) 1_655 ?
Cu1 N13A 2.027(14) . ?
Cu1 N13B 2.037(5) . ?
Cu1 O9 2.297(3) 3_666 ?
Cu2 O28 1.952(3) . ?
Cu2 O28 1.952(3) 3_767 ?
Cu2 N3L 2.014(4) 3_767 ?
Cu2 N3L 2.014(4) . ?
C1 C6 1.373(7) . ?
C1 C2 1.391(7) . ?
C1 C7 1.520(7) . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(7) . ?
C3 I3 2.102(5) . ?
C4 C5 1.389(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O9 1.237(6) . ?
C7 O8 1.283(6) . ?
O9 Cu1 2.297(3) 3_666 ?
C11 C16 1.385(7) . ?
C11 C12 1.386(7) . ?
C11 C17 1.499(6) . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(7) . ?
C13 I13 2.096(5) . ?
C14 C15 1.391(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O19 1.235(6) . ?
C17 O18 1.285(6) . ?
C21 C26 1.381(8) . ?
C21 C22 1.395(8) . ?
C21 C27 1.496(8) . ?
C22 C23 1.385(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(10) . ?
C23 I23 2.102(6) . ?
C24 C25 1.357(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O29 1.234(7) . ?
C27 O28 1.296(6) . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A N13A 1.3900 . ?
C12A H12A 0.9500 . ?
N13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.65(4) . ?
C17A C18A 1.53(5) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.60(4) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A N22A 1.3900 . ?
C21A H21A 0.9500 . ?
N22A C23A 1.3900 . ?
N22A Cu1 2.023(18) 1_455 ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C11B C12B 1.372(8) . ?
C11B C16B 1.388(8) . ?
C11B H11B 0.9500 . ?
C12B N13B 1.332(8) . ?
C12B H12B 0.9500 . ?
N13B C14B 1.336(7) . ?
C14B C15B 1.388(9) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.385(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.484(8) . ?
C17B C18B 1.537(9) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18B C19B 1.489(8) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C19B C20B 1.384(9) . ?
C19B C24B 1.399(9) . ?
C20B C21B 1.365(8) . ?
C20B H20B 0.9500 . ?
C21B N22B 1.330(8) . ?
C21B H21B 0.9500 . ?
N22B C23B 1.338(8) . ?
N22B Cu1 2.004(6) 1_455 ?
C23B C24B 1.354(9) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C1L C2L 1.379(6) . ?
C1L C6L 1.402(7) . ?
C1L H1L 0.9500 . ?
C2L N3L 1.339(6) . ?
C2L H2L 0.9500 . ?
N3L C4L 1.347(6) . ?
C4L C5L 1.379(7) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.402(7) . ?
C5L H5L 0.9500 . ?
C6L C7L 1.500(6) . ?
C7L C7L 1.528(9) 3_667 ?
C7L H7L1 0.9900 . ?
C7L H7L2 0.9900 . ?

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
O8 Cu1 O18 160.92(14) . . ?
O8 Cu1 N22B 91.7(3) . 1_655 ?
O18 Cu1 N22B 89.4(3) . 1_655 ?
O8 Cu1 N22A 94(5) . 1_655 ?
O18 Cu1 N22A 85(6) . 1_655 ?
N22B Cu1 N22A 5(7) 1_655 1_655 ?
O8 Cu1 N13A 85.0(6) . . ?
O18 Cu1 N13A 95.8(6) . . ?
N22B Cu1 N13A 173.0(8) 1_655 . ?
N22A Cu1 N13A 178(7) 1_655 . ?
O8 Cu1 N13B 89.79(19) . . ?
O18 Cu1 N13B 88.70(18) . . ?
N22B Cu1 N13B 177.7(4) 1_655 . ?
N22A Cu1 N13B 172(7) 1_655 . ?
N13A Cu1 N13B 9.2(7) . . ?
O8 Cu1 O9 110.95(14) . 3_666 ?
O18 Cu1 O9 87.94(13) . 3_666 ?
N22B Cu1 O9 94.5(3) 1_655 3_666 ?
N22A Cu1 O9 98(6) 1_655 3_666 ?
N13A Cu1 O9 81.1(6) . 3_666 ?
N13B Cu1 O9 86.62(18) . 3_666 ?
O28 Cu2 O28 179.996(1) . 3_767 ?
O28 Cu2 N3L 90.20(15) . 3_767 ?
O28 Cu2 N3L 89.80(15) 3_767 3_767 ?
O28 Cu2 N3L 89.80(15) . . ?
O28 Cu2 N3L 90.20(15) 3_767 . ?
N3L Cu2 N3L 180.00(2) 3_767 . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 119.6(4) . . ?
C2 C1 C7 120.3(4) . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 I3 120.3(4) . . ?
C2 C3 I3 118.5(4) . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O9 C7 O8 125.9(4) . . ?
O9 C7 C1 119.2(4) . . ?
O8 C7 C1 115.0(4) . . ?
C7 O8 Cu1 124.3(3) . . ?
C7 O9 Cu1 141.3(3) . 3_666 ?
C16 C11 C12 119.8(5) . . ?
C16 C11 C17 120.0(4) . . ?
C12 C11 C17 120.1(4) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 I13 119.7(4) . . ?
C12 C13 I13 119.0(4) . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O19 C17 O18 123.5(4) . . ?
O19 C17 C11 120.9(4) . . ?
O18 C17 C11 115.6(4) . . ?
C17 O18 Cu1 109.9(3) . . ?
C26 C21 C22 119.9(5) . . ?
C26 C21 C27 121.1(5) . . ?
C22 C21 C27 118.9(5) . . ?
C23 C22 C21 118.9(6) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 I23 118.9(5) . . ?
C24 C23 I23 119.9(5) . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.8(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O29 C27 O28 123.2(5) . . ?
O29 C27 C21 120.6(5) . . ?
O28 C27 C21 116.2(5) . . ?
C27 O28 Cu2 104.1(3) . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C16A C11A H11A 120.0 . . ?
C11A C12A N13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
N13A C12A H12A 120.0 . . ?
C14A N13A C12A 120.0 . . ?
C14A N13A Cu1 117.8(10) . . ?
C12A N13A Cu1 121.9(10) . . ?
N13A C14A C15A 120.0 . . ?
N13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A C17A 123.1(17) . . ?
C11A C16A C17A 115.2(17) . . ?
C18A C17A C16A 99(3) . . ?
C18A C17A H17C 112.0 . . ?
C16A C17A H17C 112.0 . . ?
C18A C17A H17D 112.0 . . ?
C16A C17A H17D 112.0 . . ?
H17C C17A H17D 109.7 . . ?
C17A C18A C19A 98(3) . . ?
C17A C18A H18C 112.1 . . ?
C19A C18A H18C 112.1 . . ?
C17A C18A H18D 112.1 . . ?
C19A C18A H18D 112.1 . . ?
H18C C18A H18D 109.7 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A C18A 116.8(19) . . ?
C24A C19A C18A 122.9(19) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A N22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
N22A C21A H21A 120.0 . . ?
C23A N22A C21A 120.0 . . ?
C23A N22A Cu1 119.2(17) . 1_455 ?
C21A N22A Cu1 120.7(16) . 1_455 ?
N22A C23A C24A 120.0 . . ?
N22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C12B C11B C16B 120.6(6) . . ?
C12B C11B H11B 119.7 . . ?
C16B C11B H11B 119.7 . . ?
N13B C12B C11B 122.9(6) . . ?
N13B C12B H12B 118.6 . . ?
C11B C12B H12B 118.6 . . ?
C12B N13B C14B 117.3(5) . . ?
C12B N13B Cu1 123.0(4) . . ?
C14B N13B Cu1 119.5(4) . . ?
N13B C14B C15B 123.1(6) . . ?
N13B C14B H14B 118.4 . . ?
C15B C14B H14B 118.4 . . ?
C16B C15B C14B 119.5(6) . . ?
C16B C15B H15B 120.2 . . ?
C14B C15B H15B 120.2 . . ?
C15B C16B C11B 116.5(5) . . ?
C15B C16B C17B 122.4(5) . . ?
C11B C16B C17B 121.0(6) . . ?
C16B C17B C18B 111.5(5) . . ?
C16B C17B H17A 109.3 . . ?
C18B C17B H17A 109.3 . . ?
C16B C17B H17B 109.3 . . ?
C18B C17B H17B 109.3 . . ?
H17A C17B H17B 108.0 . . ?
C19B C18B C17B 114.1(5) . . ?
C19B C18B H18A 108.7 . . ?
C17B C18B H18A 108.7 . . ?
C19B C18B H18B 108.7 . . ?
C17B C18B H18B 108.7 . . ?
H18A C18B H18B 107.6 . . ?
C20B C19B C24B 116.9(5) . . ?
C20B C19B C18B 122.5(6) . . ?
C24B C19B C18B 120.6(6) . . ?
C21B C20B C19B 119.5(6) . . ?
C21B C20B H20B 120.2 . . ?
C19B C20B H20B 120.2 . . ?
N22B C21B C20B 123.6(6) . . ?
N22B C21B H21B 118.2 . . ?
C20B C21B H21B 118.2 . . ?
C21B N22B C23B 116.7(5) . . ?
C21B N22B Cu1 119.7(5) . 1_455 ?
C23B N22B Cu1 123.6(6) . 1_455 ?
N22B C23B C24B 123.9(7) . . ?
N22B C23B H23B 118.1 . . ?
C24B C23B H23B 118.1 . . ?
C23B C24B C19B 119.2(6) . . ?
C23B C24B H24B 120.4 . . ?
C19B C24B H24B 120.4 . . ?
C2L C1L C6L 119.7(4) . . ?
C2L C1L H1L 120.1 . . ?
C6L C1L H1L 120.1 . . ?
N3L C2L C1L 123.7(4) . . ?
N3L C2L H2L 118.2 . . ?
C1L C2L H2L 118.2 . . ?
C2L N3L C4L 116.8(4) . . ?
C2L N3L Cu2 120.4(3) . . ?
C4L N3L Cu2 122.8(3) . . ?
N3L C4L C5L 123.6(5) . . ?
N3L C4L H4L 118.2 . . ?
C5L C4L H4L 118.2 . . ?
C4L C5L C6L 119.6(5) . . ?
C4L C5L H5L 120.2 . . ?
C6L C5L H5L 120.2 . . ?
C5L C6L C1L 116.6(4) . . ?
C5L C6L C7L 122.4(4) . . ?
C1L C6L C7L 121.0(4) . . ?
C6L C7L C7L 111.9(5) . 3_667 ?
C6L C7L H7L1 109.2 . . ?
C7L C7L H7L1 109.2 3_667 . ?
C6L C7L H7L2 109.2 . . ?
C7L C7L H7L2 109.2 3_667 . ?
H7L1 C7L H7L2 107.9 . . ?

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
C6 C1 C2 C3 -1.1(7) . . . . ?
C7 C1 C2 C3 177.8(4) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 I3 -177.9(4) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
I3 C3 C4 C5 178.2(4) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C2 C1 C6 C5 0.5(8) . . . . ?
C7 C1 C6 C5 -178.3(5) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C6 C1 C7 O9 0.5(7) . . . . ?
C2 C1 C7 O9 -178.4(4) . . . . ?
C6 C1 C7 O8 179.4(4) . . . . ?
C2 C1 C7 O8 0.6(6) . . . . ?
O9 C7 O8 Cu1 6.4(7) . . . . ?
C1 C7 O8 Cu1 -172.5(3) . . . . ?
O18 Cu1 O8 C7 -152.5(4) . . . . ?
N22B Cu1 O8 C7 -59.6(5) 1_655 . . . ?
N22A Cu1 O8 C7 -64(7) 1_655 . . . ?
N13A Cu1 O8 C7 114.3(7) . . . . ?
N13B Cu1 O8 C7 122.1(4) . . . . ?
O9 Cu1 O8 C7 35.8(4) 3_666 . . . ?
O8 C7 O9 Cu1 -86.1(6) . . . 3_666 ?
C1 C7 O9 Cu1 92.7(6) . . . 3_666 ?
C16 C11 C12 C13 -0.4(7) . . . . ?
C17 C11 C12 C13 -177.9(4) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C11 C12 C13 I13 179.7(3) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
I13 C13 C14 C15 179.8(5) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C12 C11 C16 C15 0.7(8) . . . . ?
C17 C11 C16 C15 178.2(5) . . . . ?
C14 C15 C16 C11 -1.2(9) . . . . ?
C16 C11 C17 O19 9.9(7) . . . . ?
C12 C11 C17 O19 -172.7(4) . . . . ?
C16 C11 C17 O18 -169.8(5) . . . . ?
C12 C11 C17 O18 7.6(6) . . . . ?
O19 C17 O18 Cu1 0.3(6) . . . . ?
C11 C17 O18 Cu1 179.9(3) . . . . ?
O8 Cu1 O18 C17 9.5(6) . . . . ?
N22B Cu1 O18 C17 -83.7(4) 1_655 . . . ?
N22A Cu1 O18 C17 -80(6) 1_655 . . . ?
N13A Cu1 O18 C17 100.9(7) . . . . ?
N13B Cu1 O18 C17 95.1(3) . . . . ?
O9 Cu1 O18 C17 -178.2(3) 3_666 . . . ?
C26 C21 C22 C23 1.6(8) . . . . ?
C27 C21 C22 C23 -177.2(5) . . . . ?
C21 C22 C23 C24 -4.1(9) . . . . ?
C21 C22 C23 I23 172.2(4) . . . . ?
C22 C23 C24 C25 3.1(10) . . . . ?
I23 C23 C24 C25 -173.2(5) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C22 C21 C26 C25 1.8(8) . . . . ?
C27 C21 C26 C25 -179.4(5) . . . . ?
C24 C25 C26 C21 -2.9(9) . . . . ?
C26 C21 C27 O29 155.7(5) . . . . ?
C22 C21 C27 O29 -25.6(7) . . . . ?
C26 C21 C27 O28 -26.1(7) . . . . ?
C22 C21 C27 O28 152.6(5) . . . . ?
O29 C27 O28 Cu2 3.7(6) . . . . ?
C21 C27 O28 Cu2 -174.5(3) . . . . ?
N3L Cu2 O28 C27 86.4(3) 3_767 . . . ?
N3L Cu2 O28 C27 -93.6(3) . . . . ?
C16A C11A C12A N13A 0.0 . . . . ?
C11A C12A N13A C14A 0.0 . . . . ?
C11A C12A N13A Cu1 173.1(15) . . . . ?
O8 Cu1 N13A C14A -164.1(12) . . . . ?
O18 Cu1 N13A C14A 35.0(12) . . . . ?
N13B Cu1 N13A C14A 75(4) . . . . ?
O9 Cu1 N13A C14A -52.0(11) 3_666 . . . ?
O8 Cu1 N13A C12A 22.6(10) . . . . ?
O18 Cu1 N13A C12A -138.2(10) . . . . ?
N13B Cu1 N13A C12A -99(4) . . . . ?
O9 Cu1 N13A C12A 134.8(11) 3_666 . . . ?
C12A N13A C14A C15A 0.0 . . . . ?
Cu1 N13A C14A C15A -173.4(15) . . . . ?
N13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C14A C15A C16A C17A -164(2) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C12A C11A C16A C17A 165(2) . . . . ?
C15A C16A C17A C18A -89(3) . . . . ?
C11A C16A C17A C18A 106(2) . . . . ?
C16A C17A C18A C19A -178(2) . . . . ?
C17A C18A C19A C20A -94(3) . . . . ?
C17A C18A C19A C24A 94(3) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C18A C19A C20A C21A -173(3) . . . . ?
C19A C20A C21A N22A 0.0 . . . . ?
C20A C21A N22A C23A 0.0 . . . . ?
C20A C21A N22A Cu1 176(3) . . . 1_455 ?
C21A N22A C23A C24A 0.0 . . . . ?
Cu1 N22A C23A C24A -176(3) 1_455 . . . ?
N22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C18A C19A C24A C23A 173(3) . . . . ?
C16B C11B C12B N13B -0.3(10) . . . . ?
C11B C12B N13B C14B -1.2(9) . . . . ?
C11B C12B N13B Cu1 173.7(5) . . . . ?
O8 Cu1 N13B C12B 13.6(5) . . . . ?
O18 Cu1 N13B C12B -147.4(5) . . . . ?
N13A Cu1 N13B C12B 72(4) . . . . ?
O9 Cu1 N13B C12B 124.6(5) 3_666 . . . ?
O8 Cu1 N13B C14B -171.6(5) . . . . ?
O18 Cu1 N13B C14B 27.4(5) . . . . ?
N13A Cu1 N13B C14B -113(4) . . . . ?
O9 Cu1 N13B C14B -60.6(5) 3_666 . . . ?
C12B N13B C14B C15B 1.1(9) . . . . ?
Cu1 N13B C14B C15B -174.0(5) . . . . ?
N13B C14B C15B C16B 0.5(10) . . . . ?
C14B C15B C16B C11B -2.0(9) . . . . ?
C14B C15B C16B C17B 179.1(6) . . . . ?
C12B C11B C16B C15B 1.9(9) . . . . ?
C12B C11B C16B C17B -179.1(6) . . . . ?
C15B C16B C17B C18B 105.6(7) . . . . ?
C11B C16B C17B C18B -73.3(8) . . . . ?
C16B C17B C18B C19B -179.9(6) . . . . ?
C17B C18B C19B C20B 96.1(7) . . . . ?
C17B C18B C19B C24B -83.5(8) . . . . ?
C24B C19B C20B C21B -0.7(9) . . . . ?
C18B C19B C20B C21B 179.7(7) . . . . ?
C19B C20B C21B N22B -3.2(14) . . . . ?
C20B C21B N22B C23B 4.1(16) . . . . ?
C20B C21B N22B Cu1 -173.7(7) . . . 1_455 ?
C21B N22B C23B C24B -1.2(17) . . . . ?
Cu1 N22B C23B C24B 176.6(10) 1_455 . . . ?
N22B C23B C24B C19B -2.5(16) . . . . ?
C20B C19B C24B C23B 3.4(11) . . . . ?
C18B C19B C24B C23B -177.0(8) . . . . ?
C6L C1L C2L N3L -1.1(8) . . . . ?
C1L C2L N3L C4L 1.1(7) . . . . ?
C1L C2L N3L Cu2 -177.9(4) . . . . ?
O28 Cu2 N3L C2L -34.4(4) . . . . ?
O28 Cu2 N3L C2L 145.6(4) 3_767 . . . ?
O28 Cu2 N3L C4L 146.7(4) . . . . ?
O28 Cu2 N3L C4L -33.3(4) 3_767 . . . ?
C2L N3L C4L C5L 0.6(8) . . . . ?
Cu2 N3L C4L C5L 179.6(4) . . . . ?
N3L C4L C5L C6L -2.3(9) . . . . ?
C4L C5L C6L C1L 2.2(7) . . . . ?
C4L C5L C6L C7L -179.3(5) . . . . ?
C2L C1L C6L C5L -0.7(7) . . . . ?
C2L C1L C6L C7L -179.2(4) . . . . ?
C5L C6L C7L C7L -108.0(6) . . . 3_667 ?
C1L C6L C7L C7L 70.4(7) . . . 3_667 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.64
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.045
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.186

# END

