# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

Supplementary Material (ESI) for Chemical Communications
This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                'Jong Seung Kim'
_publ_contact_author_name        'Jong Seung Kim'
_publ_contact_author_email       jongskim@korea.ac.kr

data_tri_p_1
_database_code_depnum_ccdc_archive 'CCDC 810768'
#TrackingRef '- ensemble_1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H49 Cl11 Cu2 N4 O16'
_chemical_formula_weight         1466.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.2013(16)
_cell_length_b                   9.0211(17)
_cell_length_c                   19.626(4)
_cell_angle_alpha                101.298(4)
_cell_angle_beta                 92.107(4)
_cell_angle_gamma                93.397(4)
_cell_volume                     1419.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blocl
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120
_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 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10273
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         28.42
_reflns_number_total             6949
_reflns_number_gt                4912
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0858P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         6949
_refine_ls_number_parameters     469
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
C1 C 1.1120(4) 0.5254(4) 0.7703(2) 0.0201(7) Uani 1 1 d . . .
C2 C 1.0307(4) 0.6491(4) 0.75259(19) 0.0190(7) Uani 1 1 d . . .
C3 C 0.9575(4) 0.6281(4) 0.68759(19) 0.0168(7) Uani 1 1 d . . .
C4 C 0.9623(4) 0.4947(4) 0.63624(19) 0.0176(7) Uani 1 1 d . . .
C5 C 1.0450(4) 0.3749(4) 0.6562(2) 0.0209(7) Uani 1 1 d . . .
H5 H 1.0501 0.2832 0.6232 0.025 Uiso 1 1 calc R . .
C6 C 1.1160(4) 0.3860(4) 0.7196(2) 0.0212(8) Uani 1 1 d . . .
C8 C 0.7834(4) 0.7352(4) 0.61206(18) 0.0166(7) Uani 1 1 d . . .
C9 C 0.7902(4) 0.6030(4) 0.55867(18) 0.0169(7) Uani 1 1 d . . .
C10 C 0.8803(4) 0.4857(4) 0.57357(19) 0.0198(7) Uani 1 1 d . . .
H10 H 0.8847 0.3965 0.5389 0.024 Uiso 1 1 calc R . .
C11 C 1.0265(5) 0.7948(4) 0.8052(2) 0.0272(8) Uani 1 1 d . . .
H11A H 0.9269 0.7921 0.8321 0.033 Uiso 1 1 calc R . .
H11B H 1.0234 0.8813 0.7811 0.033 Uiso 1 1 calc R . .
C12 C 1.1772(5) 0.8147(4) 0.8540(2) 0.0351(10) Uani 1 1 d . . .
H12A H 1.2762 0.8281 0.8278 0.042 Uiso 1 1 calc R . .
H12B H 1.1711 0.9063 0.8908 0.042 Uiso 1 1 calc R . .
C13 C 1.1880(6) 0.6770(4) 0.8866(2) 0.0374(11) Uani 1 1 d . . .
H13A H 1.2911 0.6868 0.9155 0.045 Uiso 1 1 calc R . .
H13B H 1.0958 0.6716 0.9174 0.045 Uiso 1 1 calc R . .
C14 C 1.2485(7) 0.4086(5) 0.8586(3) 0.0542(15) Uani 1 1 d . . .
H14A H 1.2244 0.4158 0.9082 0.065 Uiso 1 1 calc R . .
H14B H 1.3687 0.4134 0.8553 0.065 Uiso 1 1 calc R . .
C15 C 1.1755(6) 0.2581(4) 0.8168(2) 0.0346(10) Uani 1 1 d . . .
H15A H 1.2315 0.1739 0.8310 0.042 Uiso 1 1 calc R . .
H15B H 1.0580 0.2453 0.8257 0.042 Uiso 1 1 calc R . .
C16 C 1.1958(5) 0.2547(4) 0.7405(2) 0.0283(9) Uani 1 1 d . . .
H16A H 1.3136 0.2607 0.7312 0.034 Uiso 1 1 calc R . .
H16B H 1.1452 0.1584 0.7127 0.034 Uiso 1 1 calc R . .
C18 C 0.7032(4) 0.5831(4) 0.49343(18) 0.0187(7) Uani 1 1 d . . .
H18 H 0.7118 0.4902 0.4616 0.022 Uiso 1 1 calc R . .
C20 C 0.5291(4) 0.6583(4) 0.40781(17) 0.0171(7) Uani 1 1 d . . .
C21 C 0.5194(4) 0.5254(4) 0.35726(19) 0.0204(7) Uani 1 1 d . . .
H21 H 0.5738 0.4399 0.3654 0.025 Uiso 1 1 calc R . .
C22 C 0.4307(5) 0.5184(4) 0.29540(19) 0.0228(8) Uani 1 1 d . . .
H22 H 0.4240 0.4282 0.2608 0.027 Uiso 1 1 calc R . .
C23 C 0.3511(4) 0.6438(4) 0.28405(19) 0.0216(8) Uani 1 1 d . . .
H23 H 0.2901 0.6383 0.2414 0.026 Uiso 1 1 calc R . .
C24 C 0.3590(4) 0.7766(4) 0.33358(18) 0.0197(7) Uani 1 1 d . . .
H24 H 0.3036 0.8613 0.3251 0.024 Uiso 1 1 calc R . .
C25 C 0.4482(4) 0.7849(3) 0.39533(17) 0.0163(7) Uani 1 1 d . . .
C26A C 0.2971(10) 0.8588(8) 0.1096(4) 0.0277(17) Uani 0.50 1 d P A 1
C26B C 0.3741(10) 0.9834(8) 0.0975(4) 0.0251(16) Uani 0.50 1 d P B 2
C1S C 0.3205(5) 0.8735(4) 0.6510(2) 0.0322(10) Uani 1 1 d . . .
H1S1 H 0.3945 0.8266 0.6795 0.048 Uiso 1 1 calc R . .
H1S2 H 0.2085 0.8617 0.6658 0.048 Uiso 1 1 calc R . .
H1S3 H 0.3537 0.9815 0.6566 0.048 Uiso 1 1 calc R . .
Cl1 Cl 1.0000 1.0000 0.5000 0.0319(3) Uani 1 2 d S . .
Cl2A Cl 0.4703(5) 0.8941(5) 0.0628(3) 0.0444(10) Uani 0.50 1 d P A 1
Cl3A Cl 0.3744(5) 0.9760(8) 0.1873(3) 0.0453(11) Uani 0.50 1 d P A 1
Cl4A Cl 0.1788(3) 0.9309(3) 0.05679(17) 0.0346(6) Uani 0.50 1 d P A 1
Cl2B Cl 0.5186(5) 0.8643(5) 0.0560(2) 0.0297(7) Uani 0.50 1 d P B 2
Cl3B Cl 0.3150(5) 0.9697(6) 0.1925(3) 0.0397(9) Uani 0.50 1 d P B 2
Cl4B Cl 0.1200(4) 0.8938(4) 0.06600(16) 0.0391(7) Uani 0.50 1 d P B 2
C1X C 0.307(2) 0.3891(19) 0.0482(6) 0.036(3) Uani 0.50 1 d PD C 3
Cl1X Cl 0.2046(4) 0.5524(3) 0.0792(2) 0.0610(8) Uani 0.50 1 d PD C 3
Cl2X Cl 0.3853(12) 0.3156(9) 0.1196(6) 0.0389(12) Uani 0.50 1 d PD C 3
Cl3X Cl 0.1669(3) 0.2507(4) 0.00016(16) 0.0463(7) Uani 0.50 1 d PD C 3
Cl1Y Cl 0.2963(4) 0.4149(3) 0.07429(13) 0.0175(5) Uani 0.50 1 d P D 4
O1Y O 0.4032(7) 0.5055(7) 0.0396(3) 0.0322(13) Uani 0.50 1 d P D 4
O2Y O 0.1850(7) 0.5131(7) 0.1145(3) 0.0287(13) Uani 0.50 1 d P D 4
O3Y O 0.2085(8) 0.3030(8) 0.0256(4) 0.0336(16) Uani 0.50 1 d P D 4
O4Y O 0.392(3) 0.3549(19) 0.1210(15) 0.032(4) Uani 0.50 1 d P D 4
Cu1 Cu 0.58336(5) 0.87974(4) 0.52894(2) 0.01674(13) Uani 1 1 d . . .
N1 N 1.1829(4) 0.5372(4) 0.83366(19) 0.0299(8) Uani 1 1 d . . .
N2 N 0.6132(4) 0.6815(3) 0.47384(15) 0.0181(6) Uani 1 1 d . . .
O5 O 0.8710(3) 0.7455(2) 0.67248(12) 0.0170(5) Uani 1 1 d . . .
O6 O 0.7038(3) 0.8473(3) 0.61048(12) 0.0199(5) Uani 1 1 d . . .
O7 O 0.4656(3) 0.9096(3) 0.44616(13) 0.0226(6) Uani 1 1 d . . .
O1A O 0.8571(6) 0.9086(6) 0.4763(3) 0.0261(12) Uani 0.50 1 d P . .
O2A O 0.8563(6) 1.0605(6) 0.5169(3) 0.0269(12) Uani 0.50 1 d P . .
O3A O 1.0029(7) 0.9867(6) 0.4163(3) 0.0308(13) Uani 0.50 1 d P . .
O4A O 1.0136(7) 0.8480(5) 0.5071(3) 0.0268(12) Uani 0.50 1 d P . .
O9S O 0.3275(3) 0.8019(3) 0.57973(14) 0.0237(6) Uani 1 1 d . . .
H9S H 0.2517 0.8301 0.5563 0.036 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0165(16) 0.0169(16) 0.029(2) 0.0119(14) 0.0002(14) -0.0014(13)
C2 0.0184(16) 0.0136(15) 0.0265(19) 0.0082(14) 0.0010(14) -0.0005(12)
C3 0.0157(15) 0.0123(15) 0.0261(19) 0.0108(13) 0.0058(14) 0.0041(12)
C4 0.0193(16) 0.0142(15) 0.0236(19) 0.0112(13) 0.0089(14) 0.0058(12)
C5 0.0232(18) 0.0133(15) 0.030(2) 0.0093(14) 0.0086(15) 0.0058(13)
C6 0.0188(17) 0.0152(16) 0.033(2) 0.0115(14) 0.0060(15) 0.0049(13)
C8 0.0205(16) 0.0143(15) 0.0173(17) 0.0073(13) 0.0055(13) 0.0031(13)
C9 0.0235(17) 0.0116(15) 0.0179(17) 0.0068(13) 0.0068(14) 0.0051(12)
C10 0.0251(18) 0.0111(15) 0.026(2) 0.0084(13) 0.0118(15) 0.0054(13)
C11 0.030(2) 0.0165(17) 0.034(2) 0.0035(15) -0.0069(16) 0.0019(15)
C12 0.036(2) 0.0165(18) 0.049(3) 0.0042(17) -0.0188(19) -0.0043(16)
C13 0.047(3) 0.021(2) 0.040(3) 0.0027(17) -0.027(2) -0.0007(18)
C14 0.072(4) 0.019(2) 0.070(4) 0.014(2) -0.045(3) 0.001(2)
C15 0.047(3) 0.0183(19) 0.040(3) 0.0136(17) -0.015(2) 0.0004(17)
C16 0.0248(19) 0.0204(18) 0.044(3) 0.0159(17) -0.0003(17) 0.0071(15)
C18 0.0285(18) 0.0110(15) 0.0186(18) 0.0049(13) 0.0091(14) 0.0054(13)
C20 0.0269(18) 0.0102(14) 0.0148(17) 0.0036(12) 0.0051(14) -0.0005(13)
C21 0.0276(18) 0.0108(15) 0.0225(19) 0.0013(13) 0.0082(15) 0.0005(13)
C22 0.032(2) 0.0148(16) 0.0189(18) -0.0032(13) 0.0055(15) -0.0031(14)
C23 0.0269(19) 0.0204(17) 0.0162(18) 0.0023(14) 0.0003(14) -0.0050(14)
C24 0.0250(18) 0.0142(15) 0.0207(18) 0.0057(13) 0.0037(14) -0.0003(13)
C25 0.0273(18) 0.0076(14) 0.0135(16) 0.0010(12) 0.0023(13) -0.0012(12)
C26A 0.037(4) 0.018(3) 0.030(4) 0.008(3) 0.008(3) 0.002(3)
C26B 0.032(4) 0.018(3) 0.025(4) 0.002(3) 0.001(3) 0.007(3)
C1S 0.039(2) 0.0197(18) 0.037(2) 0.0003(16) 0.0165(19) 0.0016(16)
Cl1 0.0187(6) 0.0104(5) 0.0660(10) 0.0081(6) -0.0036(6) -0.0027(4)
Cl2A 0.038(2) 0.033(2) 0.0592(19) 0.0022(16) 0.0191(18) -0.0020(15)
Cl3A 0.046(3) 0.061(2) 0.0295(16) 0.0108(12) 0.000(2) 0.002(2)
Cl4A 0.0319(15) 0.0259(13) 0.0432(16) -0.0002(10) -0.0012(12) 0.0055(10)
Cl2B 0.0309(19) 0.0239(15) 0.0350(16) 0.0058(11) 0.0020(14) 0.0084(12)
Cl3B 0.055(3) 0.0326(14) 0.0328(18) 0.0104(11) -0.007(2) 0.0089(19)
Cl4B 0.0411(18) 0.0453(17) 0.0311(13) 0.0075(11) 0.0067(13) 0.0024(12)
C1X 0.040(7) 0.052(8) 0.016(6) 0.006(6) -0.002(6) 0.003(6)
Cl1X 0.0653(19) 0.0253(13) 0.094(3) 0.0136(14) 0.0052(18) 0.0077(12)
Cl2X 0.0431(19) 0.044(4) 0.0340(19) 0.017(3) 0.0030(13) 0.009(2)
Cl3X 0.0364(14) 0.0530(18) 0.0428(17) -0.0026(13) 0.0062(12) -0.0143(12)
Cl1Y 0.0223(10) 0.0129(9) 0.0178(13) 0.0051(10) 0.0037(11) -0.0032(7)
O1Y 0.030(3) 0.037(3) 0.032(3) 0.016(3) 0.007(2) -0.007(2)
O2Y 0.032(3) 0.015(3) 0.038(4) 0.002(2) 0.010(3) 0.002(2)
O3Y 0.032(4) 0.033(4) 0.026(4) -0.012(3) -0.004(3) -0.014(3)
O4Y 0.052(6) 0.019(7) 0.031(5) 0.018(6) -0.002(4) 0.007(6)
Cu1 0.0270(2) 0.00779(19) 0.0163(2) 0.00299(15) 0.00090(16) 0.00655(15)
N1 0.0300(18) 0.0195(16) 0.041(2) 0.0121(14) -0.0157(15) -0.0011(13)
N2 0.0321(16) 0.0087(12) 0.0148(14) 0.0040(10) 0.0022(12) 0.0058(11)
O5 0.0219(12) 0.0104(11) 0.0203(13) 0.0050(9) 0.0019(10) 0.0055(9)
O6 0.0306(14) 0.0133(11) 0.0170(13) 0.0028(9) 0.0016(10) 0.0120(10)
O7 0.0398(15) 0.0089(11) 0.0188(13) 0.0012(9) -0.0056(11) 0.0083(10)
O1A 0.018(3) 0.020(3) 0.034(3) -0.005(2) 0.006(2) -0.009(2)
O2A 0.014(2) 0.023(3) 0.045(3) 0.009(2) 0.006(2) 0.007(2)
O3A 0.040(3) 0.028(3) 0.024(3) 0.005(2) 0.005(2) -0.004(2)
O4A 0.036(3) 0.004(2) 0.041(3) 0.004(2) 0.009(3) 0.002(2)
O9S 0.0264(14) 0.0160(12) 0.0300(15) 0.0062(11) 0.0039(11) 0.0052(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.335(5) . ?
C1 C2 1.427(5) . ?
C1 C6 1.446(5) . ?
C2 C3 1.364(5) . ?
C2 C11 1.507(5) . ?
C3 O5 1.382(4) . ?
C3 C4 1.414(5) . ?
C4 C10 1.366(5) . ?
C4 C5 1.420(5) . ?
C5 C6 1.337(5) . ?
C6 C16 1.503(5) . ?
C8 O6 1.241(4) . ?
C8 O5 1.348(4) . ?
C8 C9 1.430(5) . ?
C9 C10 1.395(5) . ?
C9 C18 1.417(5) . ?
C11 C12 1.515(5) . ?
C12 C13 1.510(6) . ?
C13 N1 1.466(5) . ?
C14 N1 1.467(5) . ?
C14 C15 1.519(6) . ?
C15 C16 1.509(6) . ?
C18 N2 1.293(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.411(5) . ?
C20 N2 1.418(5) . ?
C21 C22 1.381(5) . ?
C22 C23 1.390(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.379(5) . ?
C25 O7 1.346(4) . ?
C26A Cl4A 1.645(9) . ?
C26A Cl3A 1.749(11) . ?
C26A Cl2A 1.767(9) . ?
C26B Cl2B 1.761(8) . ?
C26B Cl3B 1.970(9) . ?
C26B Cl4B 2.211(8) . ?
C1S O9S 1.425(5) . ?
Cl1 O2A 1.353(5) . ?
Cl1 O2A 1.353(5) 2_776 ?
Cl1 O1A 1.402(5) 2_776 ?
Cl1 O1A 1.402(5) . ?
Cl1 O4A 1.415(5) 2_776 ?
Cl1 O4A 1.415(5) . ?
Cl1 O3A 1.625(6) . ?
Cl1 O3A 1.625(6) 2_776 ?
C1X Cl3X 1.748(16) . ?
C1X Cl1X 1.754(16) . ?
C1X Cl2X 1.780(18) . ?
Cl1Y O3Y 1.391(7) . ?
Cl1Y O4Y 1.39(3) . ?
Cl1Y O1Y 1.442(5) . ?
Cl1Y O2Y 1.454(6) . ?
Cu1 O6 1.930(3) . ?
Cu1 O7 1.932(3) . ?
Cu1 N2 1.935(3) . ?
Cu1 O7 1.937(2) 2_676 ?
Cu1 Cu1 3.0118(9) 2_676 ?
O7 Cu1 1.937(2) 2_676 ?
O2A O4A 1.458(7) 2_776 ?
O4A O2A 1.458(7) 2_776 ?

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
N1 C1 C2 120.4(3) . . ?
N1 C1 C6 119.9(3) . . ?
C2 C1 C6 119.7(3) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C11 122.7(3) . . ?
C1 C2 C11 119.9(3) . . ?
C2 C3 O5 116.7(3) . . ?
C2 C3 C4 124.4(3) . . ?
O5 C3 C4 118.9(3) . . ?
C10 C4 C3 118.9(3) . . ?
C10 C4 C5 124.7(3) . . ?
C3 C4 C5 116.2(3) . . ?
C6 C5 C4 122.7(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C16 121.6(3) . . ?
C1 C6 C16 118.8(4) . . ?
O6 C8 O5 113.1(3) . . ?
O6 C8 C9 127.7(3) . . ?
O5 C8 C9 119.2(3) . . ?
C10 C9 C18 119.1(3) . . ?
C10 C9 C8 117.8(3) . . ?
C18 C9 C8 123.0(3) . . ?
C4 C10 C9 122.3(3) . . ?
C2 C11 C12 109.4(3) . . ?
C13 C12 C11 109.6(3) . . ?
N1 C13 C12 111.5(4) . . ?
N1 C14 C15 111.7(4) . . ?
C16 C15 C14 109.2(4) . . ?
C6 C16 C15 109.8(3) . . ?
N2 C18 C9 125.1(3) . . ?
C21 C20 C25 119.7(3) . . ?
C21 C20 N2 126.2(3) . . ?
C25 C20 N2 114.1(3) . . ?
C22 C21 C20 119.9(3) . . ?
C21 C22 C23 119.7(3) . . ?
C24 C23 C22 121.3(4) . . ?
C25 C24 C23 119.3(3) . . ?
O7 C25 C24 123.8(3) . . ?
O7 C25 C20 116.1(3) . . ?
C24 C25 C20 120.0(3) . . ?
Cl4A C26A Cl3A 118.5(5) . . ?
Cl4A C26A Cl2A 91.0(4) . . ?
Cl3A C26A Cl2A 94.2(4) . . ?
Cl2B C26B Cl3B 119.5(5) . . ?
Cl2B C26B Cl4B 112.2(4) . . ?
Cl3B C26B Cl4B 85.6(3) . . ?
O2A Cl1 O2A 180.0(5) . 2_776 ?
O2A Cl1 O1A 116.8(3) . 2_776 ?
O2A Cl1 O1A 63.2(3) 2_776 2_776 ?
O2A Cl1 O1A 63.2(3) . . ?
O2A Cl1 O1A 116.8(3) 2_776 . ?
O1A Cl1 O1A 180.0(4) 2_776 . ?
O2A Cl1 O4A 63.5(3) . 2_776 ?
O2A Cl1 O4A 116.5(3) 2_776 2_776 ?
O1A Cl1 O4A 67.8(3) 2_776 2_776 ?
O1A Cl1 O4A 112.2(3) . 2_776 ?
O2A Cl1 O4A 116.5(3) . . ?
O2A Cl1 O4A 63.5(3) 2_776 . ?
O1A Cl1 O4A 112.2(3) 2_776 . ?
O1A Cl1 O4A 67.8(3) . . ?
O4A Cl1 O4A 180.0(4) 2_776 . ?
O2A Cl1 O3A 104.1(3) . . ?
O2A Cl1 O3A 75.9(3) 2_776 . ?
O1A Cl1 O3A 102.3(3) 2_776 . ?
O1A Cl1 O3A 77.7(3) . . ?
O4A Cl1 O3A 77.7(3) 2_776 . ?
O4A Cl1 O3A 102.3(3) . . ?
O2A Cl1 O3A 75.9(3) . 2_776 ?
O2A Cl1 O3A 104.1(3) 2_776 2_776 ?
O1A Cl1 O3A 77.7(3) 2_776 2_776 ?
O1A Cl1 O3A 102.3(3) . 2_776 ?
O4A Cl1 O3A 102.3(3) 2_776 2_776 ?
O4A Cl1 O3A 77.7(3) . 2_776 ?
O3A Cl1 O3A 180.000(2) . 2_776 ?
Cl3X C1X Cl1X 108.9(9) . . ?
Cl3X C1X Cl2X 107.4(9) . . ?
Cl1X C1X Cl2X 109.6(7) . . ?
O3Y Cl1Y O4Y 112.5(9) . . ?
O3Y Cl1Y O1Y 110.0(4) . . ?
O4Y Cl1Y O1Y 107.8(10) . . ?
O3Y Cl1Y O2Y 110.2(4) . . ?
O4Y Cl1Y O2Y 107.6(11) . . ?
O1Y Cl1Y O2Y 108.7(4) . . ?
O6 Cu1 O7 178.86(10) . . ?
O6 Cu1 N2 95.11(11) . . ?
O7 Cu1 N2 83.92(11) . . ?
O6 Cu1 O7 103.16(10) . 2_676 ?
O7 Cu1 O7 77.76(11) . 2_676 ?
N2 Cu1 O7 160.97(11) . 2_676 ?
O6 Cu1 Cu1 141.97(7) . 2_676 ?
O7 Cu1 Cu1 38.94(7) . 2_676 ?
N2 Cu1 Cu1 122.68(9) . 2_676 ?
O7 Cu1 Cu1 38.82(7) 2_676 2_676 ?
C1 N1 C13 122.6(3) . . ?
C1 N1 C14 123.2(4) . . ?
C13 N1 C14 114.0(4) . . ?
C18 N2 C20 123.6(3) . . ?
C18 N2 Cu1 124.5(3) . . ?
C20 N2 Cu1 111.9(2) . . ?
C8 O5 C3 122.7(3) . . ?
C8 O6 Cu1 124.1(2) . . ?
C25 O7 Cu1 113.7(2) . . ?
C25 O7 Cu1 144.1(2) . 2_676 ?
Cu1 O7 Cu1 102.24(11) . 2_676 ?
Cl1 O2A O4A 60.3(3) . 2_776 ?
Cl1 O4A O2A 56.2(3) . 2_776 ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.137