#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323571.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_4323571
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            'C50 H54 Cu2 N2 O9'
_chemical_formula_weight         954.03
_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                93.717(13)
_cell_angle_beta                 94.572(9)
_cell_angle_gamma                98.625(10)
_cell_formula_units_Z            2
_cell_length_a                   12.475(2)
_cell_length_b                   13.0039(9)
_cell_length_c                   15.024(3)
_cell_measurement_temperature    188(2)
_cell_volume                     2394.7(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9589
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+3.7511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1344
_refine_ls_wR_factor_obs         0.1278
_reflns_number_observed          5718
_reflns_number_total             6570
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970302a_6.cif
_cod_data_source_block           '[Cu2(XDK)(NB)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+3.7511P] 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^)+(0.0647P)^2^+3.7511P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323571
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 0.09760(4) 0.59809(4) 0.51958(3) 0.0279(2) Uani 1 d . .
Cu2 Cu 0.25911(4) 0.77890(4) 0.66742(3) 0.0365(2) Uani 1 d . .
O101 O -0.0027(2) 0.6720(2) 0.5861(2) 0.0338(6) Uani 1 d . .
O102 O 0.1156(2) 0.8156(2) 0.6319(2) 0.0386(7) Uani 1 d . .
O201 O 0.1642(2) 0.5144(2) 0.6078(2) 0.0335(6) Uani 1 d . .
O202 O 0.3039(2) 0.6410(2) 0.6513(2) 0.0385(7) Uani 1 d . .
O103 O -0.1630(2) 0.6161(2) 0.7687(2) 0.0399(7) Uani 1 d . .
O104 O 0.0880(2) 0.9050(2) 0.8389(2) 0.0405(7) Uani 1 d . .
O203 O 0.3665(2) 0.6552(3) 0.8697(2) 0.0463(8) Uani 1 d . .
O204 O 0.0886(2) 0.3872(2) 0.8039(2) 0.0357(6) Uani 1 d . .
N101 N -0.0374(2) 0.7608(2) 0.8014(2) 0.0262(7) Uani 1 d . .
N201 N 0.2281(2) 0.5205(2) 0.8352(2) 0.0257(7) Uani 1 d . .
C301 C 0.0957(3) 0.6411(3) 0.8193(2) 0.0260(8) Uani 1 d . .
H14A H 0.1032(3) 0.6396(3) 0.7568(2) 0.031 Uiso 1 calc R .
C302 C 0.1541(3) 0.5830(3) 0.8735(2) 0.0261(8) Uani 1 d . .
C303 C 0.1416(3) 0.5813(3) 0.9653(2) 0.0301(9) Uani 1 d . .
C304 C 0.0708(3) 0.6418(3) 1.0001(2) 0.0327(9) Uani 1 d . .
H11A H 0.0610(3) 0.6409(3) 1.0622(2) 0.039 Uiso 1 calc R .
C305 C 0.0130(3) 0.7041(3) 0.9489(2) 0.0315(9) Uani 1 d . .
C306 C 0.0265(3) 0.7012(3) 0.8572(2) 0.0257(8) Uani 1 d . .
C307 C 0.2033(4) 0.5163(4) 1.0234(3) 0.0421(11) Uani 1 d . .
H27A H 0.2491(4) 0.4790(4) 0.9869(3) 0.063 Uiso 1 calc R .
H27B H 0.1518(4) 0.4658(4) 1.0506(3) 0.063 Uiso 1 calc R .
H27C H 0.2493(4) 0.5616(4) 1.0707(3) 0.063 Uiso 1 calc R .
C308 C -0.0629(4) 0.7693(4) 0.9895(3) 0.0451(11) Uani 1 d . .
H42A H -0.0957(4) 0.8074(4) 0.9430(3) 0.068 Uiso 1 calc R .
H42B H -0.0223(4) 0.8190(4) 1.0365(3) 0.068 Uiso 1 calc R .
H42C H -0.1204(4) 0.7239(4) 1.0154(3) 0.068 Uiso 1 calc R .
C2 C 0.1524(4) 0.5647(3) 0.3988(3) 0.0477(12) Uani 1 d . .
C101 C 0.0220(3) 0.7679(3) 0.6077(2) 0.0287(9) Uani 1 d . .
C102 C -0.1378(3) 0.7078(3) 0.7600(2) 0.0292(9) Uani 1 d . .
C103 C 0.0009(3) 0.8682(3) 0.8006(3) 0.0315(9) Uani 1 d . .
C104 C -0.0696(4) 0.8578(4) 0.4953(3) 0.0431(11) Uani 1 d . .
H49A H 0.0014(4) 0.8962(4) 0.4846(3) 0.065 Uiso 1 calc R .
H49B H -0.1265(4) 0.8997(4) 0.4803(3) 0.065 Uiso 1 calc R .
H49C H -0.0837(4) 0.7918(4) 0.4579(3) 0.065 Uiso 1 calc R .
C105 C -0.0552(4) 1.0428(3) 0.7995(3) 0.0516(12) Uani 1 d . .
H39A H -0.1026(4) 1.0857(3) 0.7690(3) 0.077 Uiso 1 calc R .
H39B H 0.0210(4) 1.0743(3) 0.7980(3) 0.077 Uiso 1 calc R .
H39C H -0.0722(4) 1.0387(3) 0.8618(3) 0.077 Uiso 1 calc R .
C106 C -0.3277(3) 0.7181(4) 0.7078(3) 0.0517(12) Uani 1 d . .
H57A H -0.3356(3) 0.6474(4) 0.6784(3) 0.078 Uiso 1 calc R .
H57B H -0.3763(3) 0.7583(4) 0.6754(3) 0.078 Uiso 1 calc R .
H57C H -0.3465(3) 0.7141(4) 0.7697(3) 0.078 Uiso 1 calc R .
C107 C -0.0694(3) 0.8351(3) 0.5951(2) 0.0307(9) Uani 1 d . .
C108 C -0.0463(3) 0.9386(3) 0.6536(3) 0.0357(9) Uani 1 d . .
H13A H -0.0884(3) 0.9887(3) 0.6255(3) 0.043 Uiso 1 calc R .
H13B H 0.0319(3) 0.9672(3) 0.6536(3) 0.043 Uiso 1 calc R .
C109 C -0.0737(3) 0.9326(3) 0.7519(3) 0.0355(9) Uani 1 d . .
C110 C -0.1927(3) 0.8817(3) 0.7524(3) 0.0396(10) Uani 1 d . .
H33A H -0.2122(3) 0.8795(3) 0.8149(3) 0.048 Uiso 1 calc R .
H33B H -0.2408(3) 0.9238(3) 0.7202(3) 0.048 Uiso 1 calc R .
C111 C -0.2095(3) 0.7717(3) 0.7076(3) 0.0344(9) Uani 1 d . .
C112 C -0.1813(3) 0.7751(3) 0.6096(3) 0.0354(9) Uani 1 d . .
H52A H -0.1857(3) 0.7025(3) 0.5836(3) 0.042 Uiso 1 calc R .
H52B H -0.2376(3) 0.8068(3) 0.5756(3) 0.042 Uiso 1 calc R .
C7 C 0.2603(4) 0.6381(4) 0.2830(3) 0.0523(13) Uani 1 d . .
H30A H 0.3332(4) 0.6662(4) 0.2656(3) 0.063 Uiso 1 calc R .
H30B H 0.2316(4) 0.5727(4) 0.2458(3) 0.063 Uiso 1 calc R .
C3 C 0.2641(4) 0.6207(4) 0.3839(3) 0.0545(13) Uani 1 d . .
H45A H 0.3266(4) 0.5875(4) 0.4078(3) 0.065 Uiso 1 calc R .
C5 C 0.1558(6) 0.7368(4) 0.3730(4) 0.076(2) Uani 1 d . .
H47A H 0.1267(6) 0.8028(4) 0.3879(4) 0.092 Uiso 1 calc R .
C4 C 0.2612(5) 0.7252(4) 0.4224(3) 0.068(2) Uani 1 d . .
H51A H 0.3227(5) 0.7764(4) 0.4071(3) 0.082 Uiso 1 calc R .
H51B H 0.2578(5) 0.7282(4) 0.4881(3) 0.082 Uiso 1 calc R .
C1 C 0.0842(4) 0.6353(5) 0.3909(3) 0.0562(14) Uani 1 d . .
C6 C 0.1831(4) 0.7175(5) 0.2746(3) 0.070(2) Uani 1 d . .
H55A H 0.1169(4) 0.6890(5) 0.2347(3) 0.084 Uiso 1 calc R .
H55B H 0.2188(4) 0.7824(5) 0.2517(3) 0.084 Uiso 1 calc R .
C201 C 0.2617(3) 0.5473(3) 0.6371(2) 0.0291(9) Uani 1 d . .
C202 C 0.1853(3) 0.4180(3) 0.8038(2) 0.0296(9) Uani 1 d . .
C203 C 0.3399(3) 0.5650(3) 0.8420(2) 0.0325(9) Uani 1 d . .
C204 C 0.3766(4) 0.4503(4) 0.5523(3) 0.0423(11) Uani 1 d . .
H48A H 0.4140(4) 0.5171(4) 0.5355(3) 0.063 Uiso 1 calc R .
H48B H 0.3135(4) 0.4254(4) 0.5091(3) 0.063 Uiso 1 calc R .
H48C H 0.4267(4) 0.3990(4) 0.5523(3) 0.063 Uiso 1 calc R .
C205 C 0.5288(3) 0.5300(5) 0.8695(3) 0.0539(13) Uani 1 d . .
H34A H 0.5815(3) 0.4855(5) 0.8518(3) 0.081 Uiso 1 calc R .
H34B H 0.5182(3) 0.5243(5) 0.9330(3) 0.081 Uiso 1 calc R .
H34C H 0.5562(3) 0.6026(5) 0.8596(3) 0.081 Uiso 1 calc R .
C206 C 0.2181(4) 0.2346(3) 0.7839(3) 0.0491(12) Uani 1 d . .
H43A H 0.1482(4) 0.2154(3) 0.7477(3) 0.074 Uiso 1 calc R .
H43B H 0.2072(4) 0.2272(3) 0.8472(3) 0.074 Uiso 1 calc R .
H43C H 0.2689(4) 0.1887(3) 0.7649(3) 0.074 Uiso 1 calc R .
C207 C 0.3380(3) 0.4651(3) 0.6471(2) 0.0313(9) Uani 1 d . .
C208 C 0.4380(3) 0.5045(3) 0.7136(3) 0.0353(9) Uani 1 d . .
H24A H 0.4632(3) 0.5788(3) 0.7051(3) 0.042 Uiso 1 calc R .
H24B H 0.4972(3) 0.4651(3) 0.6990(3) 0.042 Uiso 1 calc R .
C209 C 0.4195(3) 0.4946(4) 0.8130(3) 0.0368(10) Uani 1 d . .
C210 C 0.3744(3) 0.3821(4) 0.8266(3) 0.0419(11) Uani 1 d . .
H31A H 0.3649(3) 0.3750(4) 0.8909(3) 0.050 Uiso 1 calc R .
H31B H 0.4267(3) 0.3361(4) 0.8085(3) 0.050 Uiso 1 calc R .
C211 C 0.2651(3) 0.3482(3) 0.7714(3) 0.0349(9) Uani 1 d . .
C212 C 0.2800(3) 0.3594(3) 0.6712(3) 0.0370(10) Uani 1 d . .
H41A H 0.3214(3) 0.3047(3) 0.6501(3) 0.044 Uiso 1 calc R .
H41B H 0.2071(3) 0.3454(3) 0.6375(3) 0.044 Uiso 1 calc R .
C9 C 0.3265(4) 0.9234(4) 0.7316(3) 0.0460(11) Uani 1 d . .
C11 C 0.3863(4) 0.9567(4) 0.5903(3) 0.0530(12) Uani 1 d . .
H94A H 0.4179(4) 1.0063(4) 0.5485(3) 0.064 Uiso 1 calc R .
H94B H 0.3318(4) 0.9013(4) 0.5573(3) 0.064 Uiso 1 calc R .
C12 C 0.4722(4) 0.9137(4) 0.6478(4) 0.0526(13) Uani 1 d . .
H93A H 0.5165(4) 0.8681(4) 0.6152(4) 0.063 Uiso 1 calc R .
C10 C 0.3423(4) 1.0104(3) 0.6689(3) 0.0481(12) Uani 1 d . .
H92A H 0.2772(4) 1.0448(3) 0.6542(3) 0.058 Uiso 1 calc R .
C8 C 0.4075(3) 0.8637(3) 0.7190(3) 0.0453(11) Uani 1 d . .
C13 C 0.5369(4) 1.0165(4) 0.6973(4) 0.064(2) Uani 1 d . .
H95A H 0.5738(4) 1.0028(4) 0.7552(4) 0.077 Uiso 1 calc R .
H95B H 0.5917(4) 1.0506(4) 0.6601(4) 0.077 Uiso 1 calc R .
C14 C 0.4464(4) 1.0838(4) 0.7116(4) 0.065(2) Uani 1 d . .
H96A H 0.4590(4) 1.1489(4) 0.6807(4) 0.078 Uiso 1 calc R .
H96B H 0.4415(4) 1.1015(4) 0.7761(4) 0.078 Uiso 1 calc R .
O1 O 0.6566(5) 1.0098(5) 0.9559(4) 0.119(2) Uani 1 d . .
C18 C 0.6644(6) 1.1847(5) 0.9228(4) 0.087(2) Uani 1 d . .
C15 C 0.6213(7) 0.8299(7) 0.9716(6) 0.103(2) Uani 1 d . .
C16 C 0.6623(8) 0.9430(8) 1.0174(5) 0.123(3) Uani 1 d . .
C17 C 0.6838(8) 1.1177(7) 0.9954(6) 0.121(3) 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'
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
O201 Cu1 O101 105.23(11) . . ?
O201 Cu1 C1 146.7(2) . . ?
O101 Cu1 C1 108.0(2) . . ?
O201 Cu1 C2 108.0(2) . . ?
O101 Cu1 C2 146.6(2) . . ?
C1 Cu1 C2 38.8(2) . . ?
O202 Cu2 O102 126.90(12) . . ?
O202 Cu2 C8 98.73(15) . . ?
O102 Cu2 C8 134.2(2) . . ?
O202 Cu2 C9 136.2(2) . . ?
O102 Cu2 C9 96.6(2) . . ?
C8 Cu2 C9 38.8(2) . . ?
C101 O101 Cu1 119.8(2) . . ?
C101 O102 Cu2 136.9(3) . . ?
C201 O201 Cu1 116.4(2) . . ?
C201 O202 Cu2 139.2(3) . . ?
C103 N101 C102 125.8(3) . . ?
C103 N101 C306 117.1(3) . . ?
C102 N101 C306 116.7(3) . . ?
C202 N201 C203 125.6(3) . . ?
C202 N201 C302 117.0(3) . . ?
C203 N201 C302 117.0(3) . . ?
C306 C301 C302 119.2(3) . . ?
C301 C302 C303 121.4(3) . . ?
C301 C302 N201 120.0(3) . . ?
C303 C302 N201 118.6(3) . . ?
C304 C303 C302 117.5(3) . . ?
C304 C303 C307 121.3(3) . . ?
C302 C303 C307 121.2(4) . . ?
C303 C304 C305 123.2(3) . . ?
C304 C305 C306 117.0(3) . . ?
C304 C305 C308 121.6(3) . . ?
C306 C305 C308 121.4(4) . . ?
C301 C306 C305 121.7(3) . . ?
C301 C306 N101 120.2(3) . . ?
C305 C306 N101 118.1(3) . . ?
C1 C2 C3 106.3(4) . . ?
C1 C2 Cu1 70.2(3) . . ?
C3 C2 Cu1 116.1(3) . . ?
O102 C101 O101 126.0(4) . . ?
O102 C101 C107 116.6(3) . . ?
O101 C101 C107 117.1(3) . . ?
O103 C102 N101 119.4(3) . . ?
O103 C102 C111 123.5(3) . . ?
N101 C102 C111 117.1(3) . . ?
O104 C103 N101 119.9(4) . . ?
O104 C103 C109 123.3(4) . . ?
N101 C103 C109 116.8(3) . . ?
C112 C107 C108 110.6(3) . . ?
C112 C107 C101 112.2(3) . . ?
C108 C107 C101 112.9(3) . . ?
C112 C107 C104 108.2(3) . . ?
C108 C107 C104 109.4(3) . . ?
C101 C107 C104 103.3(3) . . ?
C107 C108 C109 115.8(3) . . ?
C103 C109 C110 110.0(3) . . ?
C103 C109 C105 108.2(4) . . ?
C110 C109 C105 110.6(4) . . ?
C103 C109 C108 109.7(3) . . ?
C110 C109 C108 108.6(3) . . ?
C105 C109 C108 109.7(3) . . ?
C111 C110 C109 110.2(3) . . ?
C110 C111 C102 108.5(3) . . ?
C110 C111 C106 111.6(4) . . ?
C102 C111 C106 107.5(3) . . ?
C110 C111 C112 109.7(3) . . ?
C102 C111 C112 111.1(3) . . ?
C106 C111 C112 108.4(3) . . ?
C107 C112 C111 116.1(3) . . ?
C6 C7 C3 102.3(4) . . ?
C4 C3 C2 102.0(4) . . ?
C4 C3 C7 101.2(4) . . ?
C2 C3 C7 105.8(4) . . ?
C4 C5 C1 101.2(4) . . ?
C4 C5 C6 100.5(4) . . ?
C1 C5 C6 103.9(5) . . ?
C3 C4 C5 95.6(4) . . ?
C2 C1 C5 105.4(4) . . ?
C2 C1 Cu1 71.0(3) . . ?
C5 C1 Cu1 114.5(4) . . ?
C7 C6 C5 102.3(4) . . ?
O202 C201 O201 125.7(4) . . ?
O202 C201 C207 117.1(3) . . ?
O201 C201 C207 116.9(3) . . ?
O204 C202 N201 120.0(3) . . ?
O204 C202 C211 122.6(4) . . ?
N201 C202 C211 117.3(3) . . ?
O203 C203 N201 119.2(4) . . ?
O203 C203 C209 123.8(4) . . ?
N201 C203 C209 117.0(4) . . ?
C212 C207 C208 110.7(3) . . ?
C212 C207 C201 113.3(3) . . ?
C208 C207 C201 112.1(3) . . ?
C212 C207 C204 108.1(3) . . ?
C208 C207 C204 108.6(3) . . ?
C201 C207 C204 103.6(3) . . ?
C207 C208 C209 115.3(3) . . ?
C203 C209 C210 109.4(3) . . ?
C203 C209 C208 110.5(3) . . ?
C210 C209 C208 109.4(4) . . ?
C203 C209 C205 108.1(4) . . ?
C210 C209 C205 111.0(4) . . ?
C208 C209 C205 108.5(3) . . ?
C209 C210 C211 110.6(3) . . ?
C210 C211 C202 108.0(3) . . ?
C210 C211 C206 111.5(4) . . ?
C202 C211 C206 108.2(3) . . ?
C210 C211 C212 109.5(3) . . ?
C202 C211 C212 110.6(3) . . ?
C206 C211 C212 109.0(4) . . ?
C207 C212 C211 116.5(3) . . ?
C8 C9 C10 106.7(4) . . ?
C8 C9 Cu2 70.2(3) . . ?
C10 C9 Cu2 113.8(3) . . ?
C10 C11 C12 94.4(4) . . ?
C8 C12 C11 102.6(4) . . ?
C8 C12 C13 103.8(4) . . ?
C11 C12 C13 100.8(4) . . ?
C11 C10 C9 101.6(4) . . ?
C11 C10 C14 101.2(4) . . ?
C9 C10 C14 104.2(4) . . ?
C9 C8 C12 105.6(4) . . ?
C9 C8 Cu2 70.9(2) . . ?
C12 C8 Cu2 112.9(3) . . ?
C14 C13 C12 102.7(4) . . ?
C13 C14 C10 102.4(4) . . ?
C16 O1 C17 111.2(7) . . ?
O1 C16 C15 108.2(6) . . ?
C18 C17 O1 106.4(6) . . ?
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 O201 1.979(3) . ?
Cu1 O101 1.981(3) . ?
Cu1 C1 2.023(4) . ?
Cu1 C2 2.034(4) . ?
Cu2 O202 1.963(3) . ?
Cu2 O102 1.964(3) . ?
Cu2 C8 2.072(4) . ?
Cu2 C9 2.080(4) . ?
O101 C101 1.254(5) . ?
O102 C101 1.251(5) . ?
O201 C201 1.261(5) . ?
O202 C201 1.250(5) . ?
O103 C102 1.205(5) . ?
O104 C103 1.204(5) . ?
O203 C203 1.207(5) . ?
O204 C202 1.212(5) . ?
N101 C103 1.408(5) . ?
N101 C102 1.411(5) . ?
N101 C306 1.450(5) . ?
N201 C202 1.396(5) . ?
N201 C203 1.421(5) . ?
N201 C302 1.446(5) . ?
C301 C306 1.379(5) . ?
C301 C302 1.383(5) . ?
C302 C303 1.402(5) . ?
C303 C304 1.379(6) . ?
C303 C307 1.501(6) . ?
C304 C305 1.392(6) . ?
C305 C306 1.401(5) . ?
C305 C308 1.501(6) . ?
C2 C1 1.347(7) . ?
C2 C3 1.513(7) . ?
C101 C107 1.544(6) . ?
C102 C111 1.519(6) . ?
C103 C109 1.518(6) . ?
C104 C107 1.545(5) . ?
C105 C109 1.536(6) . ?
C106 C111 1.533(6) . ?
C107 C112 1.534(5) . ?
C107 C108 1.535(6) . ?
C108 C109 1.546(6) . ?
C109 C110 1.534(6) . ?
C110 C111 1.519(6) . ?
C111 C112 1.543(6) . ?
C7 C6 1.518(7) . ?
C7 C3 1.545(6) . ?
C3 C4 1.448(8) . ?
C5 C4 1.490(9) . ?
C5 C1 1.530(8) . ?
C5 C6 1.557(7) . ?
C201 C207 1.541(6) . ?
C202 C211 1.531(5) . ?
C203 C209 1.518(6) . ?
C204 C207 1.549(5) . ?
C205 C209 1.538(6) . ?
C206 C211 1.534(6) . ?
C207 C212 1.534(6) . ?
C207 C208 1.537(5) . ?
C208 C209 1.538(5) . ?
C209 C210 1.521(6) . ?
C210 C211 1.527(6) . ?
C211 C212 1.545(6) . ?
C9 C8 1.381(6) . ?
C9 C10 1.520(7) . ?
C11 C10 1.515(7) . ?
C11 C12 1.518(7) . ?
C12 C8 1.513(7) . ?
C12 C13 1.563(7) . ?
C10 C14 1.557(6) . ?
C13 C14 1.548(7) . ?
O1 C16 1.313(10) . ?
O1 C17 1.467(9) . ?
C18 C17 1.467(11) . ?
C15 C16 1.577(12) . ?
