#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323569
loop_
_publ_author_name
'Daniel D. LeCloux'
_publ_section_title
;
 Synthesis and Characterization of a Novel Class of Dicopper(I)
 Bis(carboxylate)-Bridged Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4035
_journal_page_last               4046
_journal_paper_doi               10.1021/ic970302a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C62 H67.5 Cl0.5 Cu2 N5 O8'
_chemical_formula_weight         1155.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.5001(9)
_cell_angle_beta                 90.9158(10)
_cell_angle_gamma                106.1093(8)
_cell_formula_units_Z            2
_cell_length_a                   11.8747(2)
_cell_length_b                   13.8800(2)
_cell_length_c                   18.50390(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2900.64(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17531
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.814
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_obs          0.0497
_refine_ls_shift/esd_max         -0.036
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+0.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1312
_refine_ls_wR_factor_obs         0.1126
_reflns_number_observed          8120
_reflns_number_total             12211
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970302a_4.cif
_cod_data_source_block           '[Cu2(XDK)(ArNC)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.1565P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.1565P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C62 H67.50 Cl0.50 Cu2 N5 O8'
_cod_database_code               4323569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.05262(3) 0.13569(3) 0.82600(2) 0.03289(11) Uani 1 d . .
Cu2 Cu -0.04406(3) 0.20715(3) 0.68224(2) 0.02863(11) Uani 1 d . .
O101 O 0.0721(2) 0.1258(2) 0.64802(11) 0.0404(6) Uani 1 d . .
O102 O 0.1236(2) 0.0669(2) 0.74682(11) 0.0385(5) Uani 1 d . .
O201 O 0.0528(2) 0.3412(2) 0.74510(11) 0.0381(5) Uani 1 d . .
O202 O 0.1066(2) 0.2856(2) 0.84487(11) 0.0376(5) Uani 1 d . .
O103 O 0.3320(2) 0.2134(2) 0.55741(13) 0.0485(6) Uani 1 d . .
O104 O 0.4130(2) 0.0852(2) 0.75774(11) 0.0385(5) Uani 1 d . .
O203 O 0.3861(2) 0.3961(2) 0.91136(12) 0.0394(5) Uani 1 d . .
O204 O 0.3104(2) 0.5202(2) 0.70715(12) 0.0449(6) Uani 1 d . .
N101 N 0.3693(2) 0.1482(2) 0.65720(13) 0.0283(6) Uani 1 d . .
N201 N 0.3471(2) 0.4587(2) 0.80956(13) 0.0293(6) Uani 1 d . .
N1 N -0.1012(2) 0.0130(2) 0.92763(14) 0.0339(6) Uani 1 d . .
N2 N -0.2369(2) 0.0866(2) 0.76750(15) 0.0398(7) Uani 1 d . .
N3 N -0.0540(2) 0.3030(2) 0.54225(14) 0.0335(6) Uani 1 d . .
C101 C 0.1061(3) 0.0633(2) 0.6791(2) 0.0305(7) Uani 1 d . .
C102 C 0.3278(3) 0.1382(3) 0.5842(2) 0.0338(7) Uani 1 d . .
C103 C 0.3739(3) 0.0671(2) 0.6949(2) 0.0295(7) Uani 1 d . .
C104 C -0.0080(3) -0.1051(3) 0.6263(2) 0.0485(9) Uani 1 d . .
H10A H -0.0617(3) -0.0746(3) 0.6054(2) 0.073 Uiso 1 calc R .
H10B H -0.0300(3) -0.1180(3) 0.6746(2) 0.073 Uiso 1 calc R .
H10C H -0.0103(3) -0.1677(3) 0.5966(2) 0.073 Uiso 1 calc R .
C105 C 0.4035(3) -0.1029(3) 0.6831(2) 0.0426(8) Uani 1 d . .
H10D H 0.3784(3) -0.1707(3) 0.6575(2) 0.064 Uiso 1 calc R .
H10E H 0.3915(3) -0.1044(3) 0.7342(2) 0.064 Uiso 1 calc R .
H10F H 0.4853(3) -0.0738(3) 0.6764(2) 0.064 Uiso 1 calc R .
C106 C 0.3020(3) 0.0377(3) 0.4615(2) 0.0497(10) Uani 1 d . .
H10G H 0.2737(3) -0.0289(3) 0.4342(2) 0.075 Uiso 1 calc R .
H10H H 0.3843(3) 0.0643(3) 0.4550(2) 0.075 Uiso 1 calc R .
H10I H 0.2603(3) 0.0812(3) 0.4444(2) 0.075 Uiso 1 calc R .
C107 C 0.1171(3) -0.0329(2) 0.6302(2) 0.0327(7) Uani 1 d . .
C108 C 0.2009(3) -0.0840(2) 0.6639(2) 0.0351(7) Uani 1 d . .
H10J H 0.1786(3) -0.1549(2) 0.6431(2) 0.042 Uiso 1 calc R .
H10K H 0.1897(3) -0.0809(2) 0.7158(2) 0.042 Uiso 1 calc R .
C109 C 0.3319(3) -0.0388(2) 0.6532(2) 0.0305(7) Uani 1 d . .
C110 C 0.3506(3) -0.0345(3) 0.5719(2) 0.0359(7) Uani 1 d . .
H11A H 0.4336(3) -0.0071(3) 0.5649(2) 0.043 Uiso 1 calc R .
H11B H 0.3245(3) -0.1024(3) 0.5451(2) 0.043 Uiso 1 calc R .
C111 C 0.2821(3) 0.0318(2) 0.5429(2) 0.0337(7) Uani 1 d . .
C112 C 0.1510(3) -0.0127(3) 0.5527(2) 0.0365(8) Uani 1 d . .
H11C H 0.1233(3) -0.0760(3) 0.5200(2) 0.044 Uiso 1 calc R .
H11D H 0.1097(3) 0.0333(3) 0.5377(2) 0.044 Uiso 1 calc R .
C201 C 0.0818(3) 0.3511(2) 0.8119(2) 0.0297(7) Uani 1 d . .
C202 C 0.3011(3) 0.5224(2) 0.7723(2) 0.0325(7) Uani 1 d . .
C203 C 0.3404(3) 0.4528(2) 0.8852(2) 0.0309(7) Uani 1 d . .
C204 C -0.0551(3) 0.4292(3) 0.8742(2) 0.0451(9) Uani 1 d . .
H20A H -0.1007(3) 0.4158(3) 0.8288(2) 0.068 Uiso 1 calc R .
H20B H -0.0673(3) 0.4874(3) 0.9035(2) 0.068 Uiso 1 calc R .
H20C H -0.0789(3) 0.3715(3) 0.8998(2) 0.068 Uiso 1 calc R .
C205 C 0.3356(4) 0.5462(3) 1.0081(2) 0.0497(10) Uani 1 d . .
H20D H 0.2986(4) 0.5900(3) 1.0372(2) 0.075 Uiso 1 calc R .
H20E H 0.4180(4) 0.5793(3) 1.0074(2) 0.075 Uiso 1 calc R .
H20F H 0.3247(4) 0.4845(3) 1.0288(2) 0.075 Uiso 1 calc R .
C206 C 0.2638(3) 0.6899(2) 0.7810(2) 0.0448(9) Uani 1 d . .
H20G H 0.2284(3) 0.7362(2) 0.8086(2) 0.067 Uiso 1 calc R .
H20H H 0.2289(3) 0.6725(2) 0.7321(2) 0.067 Uiso 1 calc R .
H20I H 0.3465(3) 0.7212(2) 0.7795(2) 0.067 Uiso 1 calc R .
C207 C 0.0758(3) 0.4495(2) 0.8589(2) 0.0313(7) Uani 1 d . .
C208 C 0.1480(3) 0.4710(2) 0.9322(2) 0.0343(7) Uani 1 d . .
H20J H 0.1378(3) 0.4073(2) 0.9511(2) 0.041 Uiso 1 calc R .
H20K H 0.1155(3) 0.5138(2) 0.9665(2) 0.041 Uiso 1 calc R .
C209 C 0.2806(3) 0.5220(2) 0.9299(2) 0.0334(7) Uani 1 d . .
C210 C 0.2986(3) 0.6184(2) 0.8954(2) 0.0380(8) Uani 1 d . .
H21A H 0.3819(3) 0.6518(2) 0.8949(2) 0.046 Uiso 1 calc R .
H21B H 0.2626(3) 0.6642(2) 0.9242(2) 0.046 Uiso 1 calc R .
C211 C 0.2440(3) 0.5936(2) 0.8173(2) 0.0333(7) Uani 1 d . .
C212 C 0.1111(3) 0.5428(2) 0.8189(2) 0.0338(7) Uani 1 d . .
H21C H 0.0749(3) 0.5928(2) 0.8418(2) 0.041 Uiso 1 calc R .
H21D H 0.0788(3) 0.5229(2) 0.7690(2) 0.041 Uiso 1 calc R .
C301 C 0.3587(3) 0.3037(2) 0.7334(2) 0.0289(7) Uani 1 d . .
H30A H 0.2782(3) 0.2761(2) 0.7358(2) 0.035 Uiso 1 calc R .
C302 C 0.4144(3) 0.3997(2) 0.7686(2) 0.0296(7) Uani 1 d . .
C303 C 0.5347(3) 0.4421(2) 0.7665(2) 0.0369(8) Uani 1 d . .
C304 C 0.5977(3) 0.3847(3) 0.7267(2) 0.0409(8) Uani 1 d . .
H30B H 0.6783(3) 0.4122(3) 0.7245(2) 0.049 Uiso 1 calc R .
C305 C 0.5458(3) 0.2882(3) 0.6900(2) 0.0360(8) Uani 1 d . .
C306 C 0.4253(3) 0.2494(2) 0.6945(2) 0.0284(7) Uani 1 d . .
C307 C 0.5947(3) 0.5476(3) 0.8043(2) 0.0560(10) Uani 1 d . .
H30C H 0.6773(3) 0.5636(3) 0.7969(2) 0.084 Uiso 1 calc R .
H30D H 0.5825(3) 0.5509(3) 0.8556(2) 0.084 Uiso 1 calc R .
H30E H 0.5625(3) 0.5954(3) 0.7844(2) 0.084 Uiso 1 calc R .
C308 C 0.6165(3) 0.2290(3) 0.6456(2) 0.0515(10) Uani 1 d . .
H30F H 0.5658(3) 0.1643(3) 0.6245(2) 0.077 Uiso 1 calc R .
H30G H 0.6768(3) 0.2191(3) 0.6766(2) 0.077 Uiso 1 calc R .
H30H H 0.6520(3) 0.2659(3) 0.6074(2) 0.077 Uiso 1 calc R .
C1 C -0.0437(3) 0.0606(2) 0.8878(2) 0.0341(7) Uani 1 d . .
C2 C -0.1614(3) 0.1321(3) 0.7360(2) 0.0363(8) Uani 1 d . .
C3 C -0.0600(3) 0.2637(2) 0.5940(2) 0.0330(7) Uani 1 d . .
C4 C -0.1649(3) -0.0411(3) 0.9796(2) 0.0341(7) Uani 1 d . .
C5 C -0.2053(3) 0.0114(3) 1.0378(2) 0.0448(9) Uani 1 d . .
C6 C -0.2633(4) -0.0454(4) 1.0904(2) 0.0607(12) Uani 1 d . .
H6A H -0.2898(4) -0.0126(4) 1.1309(2) 0.073 Uiso 1 calc R .
C7 C -0.2817(4) -0.1471(4) 1.0836(2) 0.0685(13) Uani 1 d . .
H7A H -0.3204(4) -0.1832(4) 1.1192(2) 0.082 Uiso 1 calc R .
C8 C -0.2436(4) -0.1967(3) 1.0246(2) 0.0607(12) Uani 1 d . .
H8A H -0.2582(4) -0.2667(3) 1.0203(2) 0.073 Uiso 1 calc R .
C9 C -0.1836(3) -0.1457(3) 0.9711(2) 0.0421(8) Uani 1 d . .
C10 C -0.1415(4) -0.2016(3) 0.9065(2) 0.0636(12) Uani 1 d . .
H10L H -0.1022(4) -0.1543(3) 0.8752(2) 0.095 Uiso 1 calc R .
H10M H -0.2075(4) -0.2504(3) 0.8798(2) 0.095 Uiso 1 calc R .
H10N H -0.0881(4) -0.2357(3) 0.9233(2) 0.095 Uiso 1 calc R .
C11 C -0.1881(4) 0.1233(3) 1.0425(2) 0.0670(12) Uani 1 d . .
H11E H -0.2212(4) 0.1469(3) 1.0859(2) 0.101 Uiso 1 calc R .
H11F H -0.2262(4) 0.1371(3) 1.0005(2) 0.101 Uiso 1 calc R .
H11G H -0.1057(4) 0.1576(3) 1.0441(2) 0.101 Uiso 1 calc R .
C12 C -0.3179(3) 0.0261(3) 0.8090(2) 0.0349(7) Uani 1 d . .
C13 C -0.3765(3) 0.0733(3) 0.8607(2) 0.0376(8) Uani 1 d . .
C14 C -0.4520(3) 0.0106(3) 0.9029(2) 0.0430(8) Uani 1 d . .
H14A H -0.4930(3) 0.0389(3) 0.9381(2) 0.052 Uiso 1 calc R .
C15 C -0.4672(3) -0.0927(3) 0.8937(2) 0.0460(9) Uani 1 d . .
H15A H -0.5169(3) -0.1328(3) 0.9233(2) 0.055 Uiso 1 calc R .
C16 C -0.4091(3) -0.1366(3) 0.8408(2) 0.0426(8) Uani 1 d . .
H16A H -0.4214(3) -0.2065(3) 0.8344(2) 0.051 Uiso 1 calc R .
C17 C -0.3327(3) -0.0782(3) 0.7974(2) 0.0378(8) Uani 1 d . .
C18 C -0.2668(4) -0.1239(3) 0.7400(2) 0.0585(11) Uani 1 d . .
H18A H -0.2187(4) -0.0714(3) 0.7157(2) 0.088 Uiso 1 calc R .
H18B H -0.3217(4) -0.1720(3) 0.7050(2) 0.088 Uiso 1 calc R .
H18C H -0.2180(4) -0.1575(3) 0.7626(2) 0.088 Uiso 1 calc R .
C19 C -0.3595(4) 0.1851(3) 0.8705(2) 0.0550(10) Uani 1 d . .
H19A H -0.4074(4) 0.2029(3) 0.9084(2) 0.082 Uiso 1 calc R .
H19B H -0.3817(4) 0.2045(3) 0.8257(2) 0.082 Uiso 1 calc R .
H19C H -0.2785(4) 0.2197(3) 0.8838(2) 0.082 Uiso 1 calc R .
C20 C -0.0212(3) 0.3554(2) 0.4824(2) 0.0291(7) Uani 1 d . .
C21 C 0.0962(3) 0.3764(2) 0.4652(2) 0.0362(8) Uani 1 d . .
C22 C 0.1285(3) 0.4281(3) 0.4065(2) 0.0481(9) Uani 1 d . .
H22A H 0.2056(3) 0.4417(3) 0.3927(2) 0.058 Uiso 1 calc R .
C23 C 0.0482(4) 0.4598(3) 0.3680(2) 0.0493(10) Uani 1 d . .
H23A H 0.0721(4) 0.4957(3) 0.3293(2) 0.059 Uiso 1 calc R .
C24 C -0.0669(3) 0.4387(2) 0.3866(2) 0.0408(8) Uani 1 d . .
H24A H -0.1199(3) 0.4611(2) 0.3605(2) 0.049 Uiso 1 calc R .
C25 C -0.1052(3) 0.3843(2) 0.4440(2) 0.0319(7) Uani 1 d . .
C26 C -0.2310(3) 0.3592(3) 0.4636(2) 0.0470(9) Uani 1 d . .
H26A H -0.2750(3) 0.3853(3) 0.4309(2) 0.070 Uiso 1 calc R .
H26B H -0.2357(3) 0.3891(3) 0.5128(2) 0.070 Uiso 1 calc R .
H26C H -0.2628(3) 0.2870(3) 0.4595(2) 0.070 Uiso 1 calc R .
C27 C 0.1839(3) 0.3455(3) 0.5098(2) 0.0582(11) Uani 1 d . .
H27A H 0.1452(3) 0.3108(3) 0.5481(2) 0.087 Uiso 1 calc R .
H27B H 0.2444(3) 0.4046(3) 0.5307(2) 0.087 Uiso 1 calc R .
H27C H 0.2182(3) 0.3012(3) 0.4790(2) 0.087 Uiso 1 calc R .
Cl1 Cl 0.5235(3) 0.6700(4) 0.6246(3) 0.172(2) Uani 0.50 d P .
C28 C 0.5058(5) 0.5761(6) 0.5582(5) 0.105(2) Uani 1 d . .
C29 C 0.5048(5) 0.5938(5) 0.4830(5) 0.103(2) Uani 1 d . .
C30 C 0.4991(5) 0.5132(8) 0.4275(3) 0.101(2) Uani 1 d . .
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'
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
C1 Cu1 O102 119.77(12) . . ?
C1 Cu1 O202 121.82(12) . . ?
O102 Cu1 O202 117.80(10) . . ?
C1 Cu1 Cu2 123.57(10) . . ?
O102 Cu1 Cu2 78.19(6) . . ?
O202 Cu1 Cu2 75.68(6) . . ?
C2 Cu2 C3 129.13(14) . . ?
C2 Cu2 O101 110.96(12) . . ?
C3 Cu2 O101 98.83(11) . . ?
C2 Cu2 O201 111.09(12) . . ?
C3 Cu2 O201 97.12(11) . . ?
O101 Cu2 O201 107.41(10) . . ?
C2 Cu2 Cu1 65.26(10) . . ?
C3 Cu2 Cu1 165.61(10) . . ?
O101 Cu2 Cu1 72.55(6) . . ?
O201 Cu2 Cu1 75.25(6) . . ?
C101 O101 Cu2 129.2(2) . . ?
C101 O102 Cu1 127.5(2) . . ?
C201 O201 Cu2 125.4(2) . . ?
C201 O202 Cu1 131.0(2) . . ?
C102 N101 C103 125.1(3) . . ?
C102 N101 C306 118.0(2) . . ?
C103 N101 C306 116.4(2) . . ?
C202 N201 C203 125.2(3) . . ?
C202 N201 C302 117.6(2) . . ?
C203 N201 C302 117.1(2) . . ?
C1 N1 C4 176.1(3) . . ?
C2 N2 C12 172.9(3) . . ?
C3 N3 C20 168.0(3) . . ?
O101 C101 O102 126.3(3) . . ?
O101 C101 C107 116.9(3) . . ?
O102 C101 C107 116.6(3) . . ?
O103 C102 N101 118.9(3) . . ?
O103 C102 C111 123.5(3) . . ?
N101 C102 C111 117.6(3) . . ?
O104 C103 N101 119.3(3) . . ?
O104 C103 C109 123.4(3) . . ?
N101 C103 C109 117.4(3) . . ?
C108 C107 C112 110.5(3) . . ?
C108 C107 C104 108.1(3) . . ?
C112 C107 C104 108.9(3) . . ?
C108 C107 C101 113.4(3) . . ?
C112 C107 C101 112.4(3) . . ?
C104 C107 C101 103.2(2) . . ?
C107 C108 C109 115.9(3) . . ?
C103 C109 C110 109.4(3) . . ?
C103 C109 C105 107.8(3) . . ?
C110 C109 C105 110.4(3) . . ?
C103 C109 C108 109.7(2) . . ?
C110 C109 C108 109.4(3) . . ?
C105 C109 C108 110.1(3) . . ?
C111 C110 C109 110.2(2) . . ?
C102 C111 C110 108.3(3) . . ?
C102 C111 C112 111.2(2) . . ?
C110 C111 C112 109.6(3) . . ?
C102 C111 C106 108.0(3) . . ?
C110 C111 C106 110.4(3) . . ?
C112 C111 C106 109.2(3) . . ?
C111 C112 C107 115.9(3) . . ?
O202 C201 O201 126.3(3) . . ?
O202 C201 C207 116.8(3) . . ?
O201 C201 C207 116.7(3) . . ?
O204 C202 N201 119.6(3) . . ?
O204 C202 C211 123.0(3) . . ?
N201 C202 C211 117.3(3) . . ?
O203 C203 N201 119.0(3) . . ?
O203 C203 C209 123.4(3) . . ?
N201 C203 C209 117.5(3) . . ?
C208 C207 C212 109.8(3) . . ?
C208 C207 C204 108.9(2) . . ?
C212 C207 C204 108.0(3) . . ?
C208 C207 C201 112.8(3) . . ?
C212 C207 C201 113.4(2) . . ?
C204 C207 C201 103.6(3) . . ?
C207 C208 C209 116.2(2) . . ?
C203 C209 C210 108.6(3) . . ?
C203 C209 C205 108.5(3) . . ?
C210 C209 C205 110.6(3) . . ?
C203 C209 C208 111.2(2) . . ?
C210 C209 C208 109.1(3) . . ?
C205 C209 C208 108.9(3) . . ?
C209 C210 C211 110.3(2) . . ?
C202 C211 C210 109.5(3) . . ?
C202 C211 C206 108.0(3) . . ?
C210 C211 C206 111.0(3) . . ?
C202 C211 C212 109.8(3) . . ?
C210 C211 C212 109.2(3) . . ?
C206 C211 C212 109.4(3) . . ?
C207 C212 C211 116.1(3) . . ?
C302 C301 C306 118.6(3) . . ?
C301 C302 C303 121.8(3) . . ?
C301 C302 N201 119.9(3) . . ?
C303 C302 N201 118.3(3) . . ?
C302 C303 C304 117.5(3) . . ?
C302 C303 C307 121.5(3) . . ?
C304 C303 C307 121.0(3) . . ?
C305 C304 C303 122.9(3) . . ?
C304 C305 C306 117.0(3) . . ?
C304 C305 C308 121.5(3) . . ?
C306 C305 C308 121.5(3) . . ?
C301 C306 C305 122.2(3) . . ?
C301 C306 N101 119.8(3) . . ?
C305 C306 N101 118.0(3) . . ?
N1 C1 Cu1 177.9(3) . . ?
N2 C2 Cu2 177.5(3) . . ?
N3 C3 Cu2 171.2(3) . . ?
C9 C4 C5 122.8(3) . . ?
C9 C4 N1 118.3(3) . . ?
C5 C4 N1 118.9(3) . . ?
C4 C5 C6 116.7(4) . . ?
C4 C5 C11 120.7(3) . . ?
C6 C5 C11 122.5(4) . . ?
C7 C6 C5 121.4(4) . . ?
C6 C7 C8 120.3(4) . . ?
C7 C8 C9 121.7(4) . . ?
C8 C9 C4 117.0(4) . . ?
C8 C9 C10 121.1(4) . . ?
C4 C9 C10 121.9(3) . . ?
C13 C12 C17 123.8(3) . . ?
C13 C12 N2 118.5(3) . . ?
C17 C12 N2 117.8(3) . . ?
C12 C13 C14 116.4(3) . . ?
C12 C13 C19 122.0(3) . . ?
C14 C13 C19 121.7(3) . . ?
C15 C14 C13 121.4(3) . . ?
C14 C15 C16 120.3(3) . . ?
C15 C16 C17 120.8(3) . . ?
C16 C17 C12 117.3(3) . . ?
C16 C17 C18 122.0(3) . . ?
C12 C17 C18 120.7(3) . . ?
C25 C20 C21 123.5(3) . . ?
C25 C20 N3 119.4(3) . . ?
C21 C20 N3 117.1(3) . . ?
C22 C21 C20 117.1(3) . . ?
C22 C21 C27 121.7(3) . . ?
C20 C21 C27 121.2(3) . . ?
C21 C22 C23 121.1(4) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 120.9(3) . . ?
C20 C25 C24 116.8(3) . . ?
C20 C25 C26 121.9(3) . . ?
C24 C25 C26 121.2(3) . . ?
C30 C28 C29 119.2(7) 2_666 . ?
C30 C28 Cl1 120.1(8) 2_666 . ?
C29 C28 Cl1 120.5(7) . . ?
C30 C29 C28 119.1(6) . . ?
C28 C30 C29 121.7(6) 2_666 . ?
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 C1 1.842(3) . ?
Cu1 O102 1.972(2) . ?
Cu1 O202 1.981(2) . ?
Cu1 Cu2 3.2560(5) . ?
Cu2 C2 1.877(3) . ?
Cu2 C3 1.930(3) . ?
Cu2 O101 2.069(2) . ?
Cu2 O201 2.084(2) . ?
O101 C101 1.251(4) . ?
O102 C101 1.260(4) . ?
O201 C201 1.257(3) . ?
O202 C201 1.254(4) . ?
O103 C102 1.202(4) . ?
O104 C103 1.214(3) . ?
O203 C203 1.214(4) . ?
O204 C202 1.209(4) . ?
N101 C102 1.406(4) . ?
N101 C103 1.412(4) . ?
N101 C306 1.451(4) . ?
N201 C202 1.405(4) . ?
N201 C203 1.414(4) . ?
N201 C302 1.450(4) . ?
N1 C1 1.157(4) . ?
N1 C4 1.399(4) . ?
N2 C2 1.158(4) . ?
N2 C12 1.402(4) . ?
N3 C3 1.156(4) . ?
N3 C20 1.406(4) . ?
C101 C107 1.549(4) . ?
C102 C111 1.518(4) . ?
C103 C109 1.513(4) . ?
C104 C107 1.539(4) . ?
C105 C109 1.535(4) . ?
C106 C111 1.538(4) . ?
C107 C108 1.539(4) . ?
C107 C112 1.536(4) . ?
C108 C109 1.534(4) . ?
C109 C110 1.529(4) . ?
C110 C111 1.525(4) . ?
C111 C112 1.531(4) . ?
C201 C207 1.541(4) . ?
C202 C211 1.518(4) . ?
C203 C209 1.518(4) . ?
C204 C207 1.538(4) . ?
C205 C209 1.534(4) . ?
C206 C211 1.536(4) . ?
C207 C208 1.541(4) . ?
C207 C212 1.536(4) . ?
C208 C209 1.540(5) . ?
C209 C210 1.521(4) . ?
C210 C211 1.532(4) . ?
C211 C212 1.542(5) . ?
C301 C302 1.381(4) . ?
C301 C306 1.386(4) . ?
C302 C303 1.389(4) . ?
C303 C304 1.391(5) . ?
C303 C307 1.509(5) . ?
C304 C305 1.387(5) . ?
C305 C306 1.390(4) . ?
C305 C308 1.512(5) . ?
C4 C9 1.393(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.402(5) . ?
C5 C11 1.500(5) . ?
C6 C7 1.356(6) . ?
C7 C8 1.364(6) . ?
C8 C9 1.384(5) . ?
C9 C10 1.508(5) . ?
C12 C13 1.392(5) . ?
C12 C17 1.396(5) . ?
C13 C14 1.392(5) . ?
C13 C19 1.494(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.381(5) . ?
C16 C17 1.383(4) . ?
C17 C18 1.507(5) . ?
C20 C25 1.390(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.380(5) . ?
C21 C27 1.504(5) . ?
C22 C23 1.379(5) . ?
C23 C24 1.376(5) . ?
C24 C25 1.393(4) . ?
C25 C26 1.497(5) . ?
Cl1 C28 1.635(8) . ?
C28 C30 1.288(8) 2_666 ?
C28 C29 1.446(9) . ?
C29 C30 1.402(9) . ?
C30 C28 1.288(8) 2_666 ?
