#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009831.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_7009831
loop_
_publ_author_name
'Pasini, Alessandro'
'Demartin, Francesco'
'Piovesana, Olivo'
'Chiari, Brunetto'
'Cinti, Antonio'
'Crispu, Ornella'
_publ_section_title
;
 Novel copper(II) complexes of “short” salen homologues.
 Structure and magnetic properties of the tetranuclear complex
 [Cu2(L2)2]2
 [H2L2 = phenyl-N,N '-bis(salicylidene)methanediamine] †
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3467
_journal_paper_doi               10.1039/b003825n
_journal_year                    2000
_chemical_formula_sum            'C90 H78 Cu4 N8 O9'
_chemical_formula_weight         1669.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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                100.73(2)
_cell_angle_beta                 107.28(2)
_cell_angle_gamma                109.40(2)
_cell_formula_units_Z            2
_cell_length_a                   16.404(2)
_cell_length_b                   16.410(2)
_cell_length_c                   17.384(2)
_cell_measurement_reflns_used    235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     3998.3(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13193
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.690
_refine_ls_goodness_of_fit_obs   0.862
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         13193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.690
_refine_ls_restrained_S_obs      0.862
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         -15.000
_refine_ls_shift/esd_mean        0.276
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1082P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1376
_refine_ls_wR_factor_obs         0.1273
_reflns_number_observed          7578
_reflns_number_total             13193
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003825n.txt
_cod_data_source_block           C84H64Cu4N8O8.C6H14O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+0.0000P] 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^)+(0.1082P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3998.3(8)
_cod_database_code               7009831
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
Cu1A Cu 0.46960(3) 0.42220(3) 0.13151(3) 0.04063(15) Uani 1 d . .
Cu2A Cu 0.32241(4) 0.39329(4) 0.22239(3) 0.0464(2) Uani 1 d . .
O1A O 0.4808(2) 0.5264(2) 0.0988(2) 0.0483(7) Uani 1 d . .
O2A O 0.5134(2) 0.3306(2) 0.1305(2) 0.0533(8) Uani 1 d . .
O3A O 0.3698(2) 0.5099(2) 0.3024(2) 0.0526(8) Uani 1 d . .
O4A O 0.2393(2) 0.2702(2) 0.1574(2) 0.0520(8) Uani 1 d . .
N1A N 0.5336(2) 0.4899(2) 0.2556(2) 0.0394(8) Uani 1 d . .
N2A N 0.3401(2) 0.3390(2) 0.0505(2) 0.0363(8) Uani 1 d . .
N3A N 0.2889(2) 0.4362(2) 0.1215(2) 0.0398(8) Uani 1 d . .
N4A N 0.4321(2) 0.3615(2) 0.2731(2) 0.0408(8) Uani 1 d . .
C1A C 0.5227(3) 0.6110(3) 0.1476(3) 0.0425(10) Uani 1 d . .
C2A C 0.5245(3) 0.6799(3) 0.1087(3) 0.0553(12) Uani 1 d . .
H2A H 0.4994(3) 0.6638(3) 0.0498(3) 0.066 Uiso 1 calc R .
C3A C 0.5623(4) 0.7691(4) 0.1560(4) 0.0671(15) Uani 1 d . .
H3A H 0.5616(4) 0.8127(4) 0.1288(4) 0.081 Uiso 1 calc R .
C4A C 0.6018(4) 0.7963(3) 0.2439(4) 0.0706(15) Uani 1 d . .
H4A H 0.6277(4) 0.8575(3) 0.2754(4) 0.085 Uiso 1 calc R .
C5A C 0.6023(3) 0.7325(3) 0.2832(3) 0.0559(12) Uani 1 d . .
H5A H 0.6287(3) 0.7508(3) 0.3423(3) 0.067 Uiso 1 calc R .
C6A C 0.5642(3) 0.6398(3) 0.2375(3) 0.0424(10) Uani 1 d . .
C7A C 0.5627(3) 0.5770(3) 0.2851(3) 0.0412(10) Uani 1 d . .
H7A H 0.5853(3) 0.6019(3) 0.3438(3) 0.049 Uiso 1 calc R .
C8A C 0.4688(3) 0.2453(3) 0.0830(3) 0.0438(11) Uani 1 d . .
C9A C 0.5183(3) 0.1894(3) 0.0921(3) 0.0617(13) Uani 1 d . .
H9A H 0.5798(3) 0.2135(3) 0.1313(3) 0.074 Uiso 1 calc R .
C10A C 0.4754(4) 0.0994(4) 0.0430(4) 0.076(2) Uani 1 d . .
H10A H 0.5088(4) 0.0635(4) 0.0500(4) 0.091 Uiso 1 calc R .
C11A C 0.3848(4) 0.0607(3) -0.0160(4) 0.072(2) Uani 1 d . .
H11A H 0.3580(4) 0.0001(3) -0.0497(4) 0.086 Uiso 1 calc R .
C12A C 0.3346(3) 0.1129(3) -0.0242(3) 0.0556(12) Uani 1 d . .
H12A H 0.2725(3) 0.0868(3) -0.0626(3) 0.067 Uiso 1 calc R .
C13A C 0.3757(3) 0.2062(3) 0.0249(3) 0.0410(10) Uani 1 d . .
C14A C 0.3153(3) 0.2536(3) 0.0149(2) 0.0392(10) Uani 1 d . .
H14A H 0.2525(3) 0.2193(3) -0.0206(2) 0.047 Uiso 1 calc R .
C15A C 0.3618(3) 0.5822(3) 0.2871(3) 0.0446(11) Uani 1 d . .
C16A C 0.3902(3) 0.6597(3) 0.3561(3) 0.0549(12) Uani 1 d . .
H16A H 0.4117(3) 0.6570(3) 0.4111(3) 0.066 Uiso 1 calc R .
C17A C 0.3870(4) 0.7388(4) 0.3443(3) 0.0701(15) Uani 1 d . .
H17A H 0.4071(4) 0.7888(4) 0.3915(3) 0.084 Uiso 1 calc R .
C18A C 0.3547(4) 0.7466(4) 0.2638(3) 0.076(2) Uani 1 d . .
H18A H 0.3525(4) 0.8008(4) 0.2569(3) 0.091 Uiso 1 calc R .
C19A C 0.3264(3) 0.6737(3) 0.1959(3) 0.0610(13) Uani 1 d . .
H19A H 0.3058(3) 0.6787(3) 0.1417(3) 0.073 Uiso 1 calc R .
C20A C 0.3273(3) 0.5896(3) 0.2047(3) 0.0416(10) Uani 1 d . .
C21A C 0.2974(3) 0.5174(3) 0.1276(3) 0.0439(11) Uani 1 d . .
H21A H 0.2828(3) 0.5315(3) 0.0772(3) 0.053 Uiso 1 calc R .
C22A C 0.2532(3) 0.1974(3) 0.1627(3) 0.0500(12) Uani 1 d . .
C23A C 0.1779(4) 0.1122(3) 0.1117(3) 0.0647(14) Uani 1 d . .
H23A H 0.1222(4) 0.1102(3) 0.0755(3) 0.078 Uiso 1 calc R .
C24A C 0.1868(4) 0.0326(4) 0.1155(4) 0.082(2) Uani 1 d . .
H24A H 0.1361(4) -0.0227(4) 0.0827(4) 0.098 Uiso 1 calc R .
C25A C 0.2693(5) 0.0325(4) 0.1669(4) 0.086(2) Uani 1 d . .
H25A H 0.2740(5) -0.0221(4) 0.1688(4) 0.103 Uiso 1 calc R .
C26A C 0.3443(4) 0.1146(4) 0.2152(4) 0.074(2) Uani 1 d . .
H26A H 0.3999(4) 0.1146(4) 0.2496(4) 0.089 Uiso 1 calc R .
C27A C 0.3394(3) 0.1988(3) 0.2142(3) 0.0517(12) Uani 1 d . .
C28A C 0.4235(3) 0.2795(3) 0.2617(3) 0.0459(11) Uani 1 d . .
H28A H 0.4776(3) 0.2715(3) 0.2868(3) 0.055 Uiso 1 calc R .
C29A C 0.5253(3) 0.4391(3) 0.3167(3) 0.0441(10) Uani 1 d . .
H29A H 0.5224(3) 0.4787(3) 0.3646(3) 0.053 Uiso 1 calc R .
C30A C 0.6073(3) 0.4166(3) 0.3525(3) 0.0458(11) Uani 1 d . .
C31A C 0.6643(3) 0.4067(3) 0.3107(3) 0.0584(13) Uani 1 d . .
H31A H 0.6534(3) 0.4162(3) 0.2582(3) 0.070 Uiso 1 calc R .
C32A C 0.7384(4) 0.3829(4) 0.3454(3) 0.072(2) Uani 1 d . .
H32A H 0.7754(4) 0.3751(4) 0.3157(3) 0.086 Uiso 1 calc R .
C33A C 0.7555(4) 0.3711(4) 0.4246(4) 0.075(2) Uani 1 d . .
H33A H 0.8048(4) 0.3559(4) 0.4490(4) 0.090 Uiso 1 calc R .
C34A C 0.7000(4) 0.3818(4) 0.4665(3) 0.076(2) Uani 1 d . .
H34A H 0.7116(4) 0.3736(4) 0.5196(3) 0.092 Uiso 1 calc R .
C35A C 0.6271(3) 0.4046(3) 0.4321(3) 0.0615(13) Uani 1 d . .
H35A H 0.5904(3) 0.4121(3) 0.4623(3) 0.074 Uiso 1 calc R .
C36A C 0.2634(3) 0.3695(3) 0.0392(2) 0.0393(10) Uani 1 d . .
H36A H 0.2072(3) 0.3168(3) 0.0306(2) 0.047 Uiso 1 calc R .
C37A C 0.2408(3) 0.4000(3) -0.0398(2) 0.0369(10) Uani 1 d . .
C38A C 0.3054(3) 0.4271(3) -0.0768(3) 0.0509(12) Uani 1 d . .
H38A H 0.3663(3) 0.4328(3) -0.0509(3) 0.061 Uiso 1 calc R .
C39A C 0.2779(3) 0.4456(3) -0.1535(3) 0.0573(13) Uani 1 d . .
H39A H 0.3211(3) 0.4649(3) -0.1780(3) 0.069 Uiso 1 calc R .
C40A C 0.1876(4) 0.4354(3) -0.1926(3) 0.0587(13) Uani 1 d . .
H40A H 0.1690(4) 0.4447(3) -0.2451(3) 0.070 Uiso 1 calc R .
C41A C 0.1241(3) 0.4114(3) -0.1546(3) 0.0603(13) Uani 1 d . .
H41A H 0.0637(3) 0.4072(3) -0.1801(3) 0.072 Uiso 1 calc R .
C42A C 0.1509(3) 0.3938(3) -0.0783(3) 0.0495(11) Uani 1 d . .
H42A H 0.1082(3) 0.3776(3) -0.0527(3) 0.059 Uiso 1 calc R .
Cu1B Cu -0.04686(4) 0.25709(4) 0.27852(3) 0.0553(2) Uani 1 d . .
Cu2B Cu 0.11235(4) 0.28113(4) 0.19951(3) 0.0510(2) Uani 1 d . .
O1B O -0.0313(2) 0.1953(2) 0.3596(2) 0.0752(11) Uani 1 d . .
O2B O -0.1223(2) 0.3116(2) 0.2253(2) 0.0635(9) Uani 1 d . .
O3B O 0.2209(2) 0.3374(2) 0.3019(2) 0.0536(8) Uani 1 d . .
O4B O 0.0345(2) 0.2341(2) 0.0827(2) 0.0551(8) Uani 1 d . .
N1B N 0.0702(2) 0.3688(2) 0.3494(2) 0.0490(9) Uani 1 d . .
N2B N -0.0900(2) 0.1533(2) 0.1750(2) 0.0469(9) Uani 1 d . .
N3B N 0.0648(2) 0.1630(2) 0.2259(2) 0.0473(9) Uani 1 d . .
N4B N 0.0800(2) 0.3883(2) 0.2204(2) 0.0460(9) Uani 1 d . .
C1B C 0.0344(4) 0.2263(4) 0.4358(3) 0.0602(13) Uani 1 d . .
C2B C 0.0305(4) 0.1689(4) 0.4867(3) 0.083(2) Uani 1 d . .
H2B H -0.0181(4) 0.1111(4) 0.4655(3) 0.099 Uiso 1 calc R .
C3B C 0.0968(5) 0.1967(5) 0.5668(4) 0.090(2) Uani 1 d . .
H3B H 0.0922(5) 0.1577(5) 0.5994(4) 0.108 Uiso 1 calc R .
C4B C 0.1700(4) 0.2808(5) 0.5999(3) 0.083(2) Uani 1 d . .
H4B H 0.2149(4) 0.2989(5) 0.6544(3) 0.100 Uiso 1 calc R .
C5B C 0.1763(3) 0.3379(4) 0.5520(3) 0.0675(15) Uani 1 d . .
H5B H 0.2267(3) 0.3947(4) 0.5744(3) 0.081 Uiso 1 calc R .
C6B C 0.1098(3) 0.3138(3) 0.4705(3) 0.0512(12) Uani 1 d . .
C7B C 0.1247(3) 0.3757(3) 0.4232(3) 0.0503(11) Uani 1 d . .
H7B H 0.1808(3) 0.4275(3) 0.4490(3) 0.060 Uiso 1 calc R .
C8B C -0.1861(3) 0.2777(3) 0.1476(3) 0.0502(12) Uani 1 d . .
C9B C -0.2372(4) 0.3281(3) 0.1200(4) 0.0700(15) Uani 1 d . .
H9B H -0.2257(4) 0.3829(3) 0.1573(4) 0.084 Uiso 1 calc R .
C10B C -0.3030(4) 0.2978(4) 0.0398(4) 0.077(2) Uani 1 d . .
H10B H -0.3359(4) 0.3325(4) 0.0240(4) 0.092 Uiso 1 calc R .
C11B C -0.3229(4) 0.2175(4) -0.0192(4) 0.074(2) Uani 1 d . .
H11B H -0.3682(4) 0.1980(4) -0.0737(4) 0.088 Uiso 1 calc R .
C12B C -0.2740(3) 0.1678(3) 0.0054(3) 0.0596(13) Uani 1 d . .
H12B H -0.2853(3) 0.1143(3) -0.0338(3) 0.071 Uiso 1 calc R .
C13B C -0.2069(3) 0.1951(3) 0.0881(3) 0.0447(11) Uani 1 d . .
C14B C -0.1532(3) 0.1415(3) 0.1032(3) 0.0476(11) Uani 1 d . .
H14B H -0.1651(3) 0.0940(3) 0.0570(3) 0.057 Uiso 1 calc R .
C15B C 0.2549(3) 0.2975(4) 0.3540(3) 0.0515(12) Uani 1 d . .
C16B C 0.3438(3) 0.3498(4) 0.4205(3) 0.0600(13) Uani 1 d . .
H16B H 0.3752(3) 0.4108(4) 0.4266(3) 0.072 Uiso 1 calc R .
C17B C 0.3846(4) 0.3121(5) 0.4760(3) 0.074(2) Uani 1 d . .
H17B H 0.4433(4) 0.3477(5) 0.5191(3) 0.089 Uiso 1 calc R .
C18B C 0.3405(4) 0.2242(5) 0.4688(4) 0.083(2) Uani 1 d . .
H18B H 0.3698(4) 0.1989(5) 0.5057(4) 0.099 Uiso 1 calc R .
C19B C 0.2522(4) 0.1714(4) 0.4073(3) 0.072(2) Uani 1 d . .
H19B H 0.2217(4) 0.1114(4) 0.4049(3) 0.086 Uiso 1 calc R .
C20B C 0.2072(3) 0.2055(3) 0.3485(3) 0.0515(12) Uani 1 d . .
C21B C 0.1135(3) 0.1463(3) 0.2884(3) 0.0531(12) Uani 1 d . .
H21B H 0.0856(3) 0.0905(3) 0.2958(3) 0.064 Uiso 1 calc R .
C22B C -0.0057(3) 0.2757(3) 0.0373(3) 0.0450(11) Uani 1 d . .
C23B C -0.0515(3) 0.2331(3) -0.0510(3) 0.0555(12) Uani 1 d . .
H23B H -0.0528(3) 0.1768(3) -0.0752(3) 0.067 Uiso 1 calc R .
C24B C -0.0945(4) 0.2740(4) -0.1022(3) 0.075(2) Uani 1 d . .
H24B H -0.1224(4) 0.2457(4) -0.1606(3) 0.090 Uiso 1 calc R .
C25B C -0.0970(4) 0.3561(4) -0.0687(3) 0.072(2) Uani 1 d . .
H25B H -0.1264(4) 0.3829(4) -0.1039(3) 0.086 Uiso 1 calc R .
C26B C -0.0560(3) 0.3959(3) 0.0158(3) 0.0609(13) Uani 1 d . .
H26B H -0.0588(3) 0.4504(3) 0.0387(3) 0.073 Uiso 1 calc R .
C27B C -0.0089(3) 0.3590(3) 0.0713(3) 0.0472(11) Uani 1 d . .
C28B C 0.0285(3) 0.4070(3) 0.1606(3) 0.0498(11) Uani 1 d . .
H28B H 0.0141(3) 0.4561(3) 0.1768(3) 0.060 Uiso 1 calc R .
C29B C 0.1084(3) 0.4391(3) 0.3113(3) 0.0489(11) Uani 1 d . .
H29B H 0.1768(3) 0.4627(3) 0.3376(3) 0.059 Uiso 1 calc R .
C30B C 0.0836(3) 0.5195(3) 0.3298(3) 0.0559(13) Uani 1 d . .
C31B C 0.0169(4) 0.5184(4) 0.3632(3) 0.075(2) Uani 1 d . .
H31B H -0.0191(4) 0.4651(4) 0.3701(3) 0.090 Uiso 1 calc R .
C32B C 0.0039(5) 0.5972(6) 0.3866(4) 0.095(2) Uani 1 d . .
H32B H -0.0413(5) 0.5964(6) 0.4088(4) 0.114 Uiso 1 calc R .
C33B C 0.0560(6) 0.6750(6) 0.3774(4) 0.111(3) Uani 1 d . .
H33B H 0.0474(6) 0.7276(6) 0.3946(4) 0.133 Uiso 1 calc R .
C34B C 0.1223(5) 0.6776(4) 0.3425(4) 0.094(2) Uani 1 d . .
H34B H 0.1569(5) 0.7308(4) 0.3346(4) 0.112 Uiso 1 calc R .
C35B C 0.1356(4) 0.5988(4) 0.3198(3) 0.0692(15) Uani 1 d . .
H35B H 0.1807(4) 0.5996(4) 0.2973(3) 0.083 Uiso 1 calc R .
C36B C -0.0333(3) 0.0980(3) 0.1701(3) 0.0487(11) Uani 1 d . .
H36B H -0.0364(3) 0.0820(3) 0.1118(3) 0.058 Uiso 1 calc R .
C37B C -0.0699(3) 0.0104(3) 0.1896(3) 0.0501(11) Uani 1 d . .
C38B C -0.1228(3) -0.0058(4) 0.2374(3) 0.0643(14) Uani 1 d . .
H38B H -0.1368(3) 0.0403(4) 0.2621(3) 0.077 Uiso 1 calc R .
C39B C -0.1559(4) -0.0901(4) 0.2495(4) 0.079(2) Uani 1 d . .
H39B H -0.1925(4) -0.0999(4) 0.2816(4) 0.095 Uiso 1 calc R .
C40B C -0.1357(4) -0.1579(4) 0.2153(4) 0.079(2) Uani 1 d . .
H40B H -0.1575(4) -0.2138(4) 0.2245(4) 0.095 Uiso 1 calc R .
C41B C -0.0835(4) -0.1442(4) 0.1676(4) 0.078(2) Uani 1 d . .
H41B H -0.0695(4) -0.1909(4) 0.1441(4) 0.094 Uiso 1 calc R .
C42B C -0.0508(4) -0.0606(3) 0.1535(3) 0.0665(14) Uani 1 d . .
H42B H -0.0161(4) -0.0522(3) 0.1197(3) 0.080 Uiso 1 calc R .
O1S O 0.6519(9) 0.0345(6) 0.3543(7) 0.149(4) Uani 0.50 d P .
C1S C 0.6280(10) 0.0813(10) 0.3066(10) 0.108(4) Uiso 0.50 d P .
C2S C 0.5390(13) 0.0100(12) 0.2317(11) 0.148(6) Uiso 0.50 d P .
C3S C 0.6953(12) 0.1124(11) 0.2681(10) 0.130(5) Uiso 0.50 d P .
C4S C 0.6654(14) 0.0705(14) 0.4861(13) 0.201(7) Uiso 0.50 d P .
C5S C 0.6847(19) 0.0619(18) 0.4190(19) 0.279(10) Uiso 0.50 d P .
C6S C 0.7589(17) 0.0342(16) 0.4718(15) 0.203(9) Uiso 0.50 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2A Cu1A O1A 142.65(13) . . ?
O2A Cu1A N2A 94.53(13) . . ?
O1A Cu1A N2A 99.50(13) . . ?
O2A Cu1A N1A 98.33(13) . . ?
O1A Cu1A N1A 94.75(13) . . ?
N2A Cu1A N1A 136.78(13) . . ?
O3A Cu2A O4A 158.88(13) . . ?
O3A Cu2A N3A 94.20(13) . . ?
O4A Cu2A N3A 92.21(13) . . ?
O3A Cu2A N4A 97.59(14) . . ?
O4A Cu2A N4A 93.60(14) . . ?
N3A Cu2A N4A 130.03(13) . . ?
C1A O1A Cu1A 127.7(2) . . ?
C8A O2A Cu1A 127.9(3) . . ?
C15A O3A Cu2A 126.9(3) . . ?
C22A O4A Cu2A 127.4(3) . . ?
C7A N1A C29A 116.4(3) . . ?
C7A N1A Cu1A 122.3(3) . . ?
C29A N1A Cu1A 119.2(3) . . ?
C14A N2A C36A 115.9(3) . . ?
C14A N2A Cu1A 122.9(3) . . ?
C36A N2A Cu1A 120.4(3) . . ?
C21A N3A C36A 121.5(3) . . ?
C21A N3A Cu2A 123.2(3) . . ?
C36A N3A Cu2A 114.9(2) . . ?
C28A N4A C29A 121.2(4) . . ?
C28A N4A Cu2A 122.6(3) . . ?
C29A N4A Cu2A 116.0(2) . . ?
O1A C1A C2A 118.2(4) . . ?
O1A C1A C6A 124.9(4) . . ?
C2A C1A C6A 116.9(4) . . ?
C3A C2A C1A 121.2(5) . . ?
C2A C3A C4A 121.4(5) . . ?
C5A C4A C3A 119.1(5) . . ?
C4A C5A C6A 121.8(4) . . ?
C5A C6A C1A 119.6(4) . . ?
C5A C6A C7A 117.5(4) . . ?
C1A C6A C7A 122.6(4) . . ?
N1A C7A C6A 127.3(4) . . ?
O2A C8A C13A 124.2(4) . . ?
O2A C8A C9A 117.4(4) . . ?
C13A C8A C9A 118.4(4) . . ?
C10A C9A C8A 120.0(5) . . ?
C11A C10A C9A 122.2(5) . . ?
C12A C11A C10A 118.8(5) . . ?
C11A C12A C13A 121.1(5) . . ?
C8A C13A C12A 119.4(4) . . ?
C8A C13A C14A 123.9(4) . . ?
C12A C13A C14A 116.6(4) . . ?
N2A C14A C13A 126.0(4) . . ?
O3A C15A C16A 118.7(4) . . ?
O3A C15A C20A 124.6(4) . . ?
C16A C15A C20A 116.8(4) . . ?
C17A C16A C15A 121.5(4) . . ?
C16A C17A C18A 121.9(5) . . ?
C19A C18A C17A 118.4(5) . . ?
C18A C19A C20A 121.9(5) . . ?
C15A C20A C19A 119.5(4) . . ?
C15A C20A C21A 123.7(4) . . ?
C19A C20A C21A 116.7(4) . . ?
N3A C21A C20A 126.4(4) . . ?
O4A C22A C23A 117.2(4) . . ?
O4A C22A C27A 124.1(4) . . ?
C23A C22A C27A 118.7(4) . . ?
C24A C23A C22A 120.4(5) . . ?
C23A C24A C25A 121.6(5) . . ?
C26A C25A C24A 119.0(5) . . ?
C25A C26A C27A 122.0(5) . . ?
C26A C27A C22A 118.2(5) . . ?
C26A C27A C28A 117.4(5) . . ?
C22A C27A C28A 124.4(4) . . ?
N4A C28A C27A 126.8(4) . . ?
N1A C29A N4A 105.1(3) . . ?
N1A C29A C30A 114.3(3) . . ?
N4A C29A C30A 116.6(3) . . ?
C31A C30A C35A 117.8(4) . . ?
C31A C30A C29A 123.5(4) . . ?
C35A C30A C29A 118.7(4) . . ?
C30A C31A C32A 121.6(4) . . ?
C33A C32A C31A 118.9(5) . . ?
C34A C33A C32A 119.7(5) . . ?
C33A C34A C35A 121.3(5) . . ?
C34A C35A C30A 120.7(5) . . ?
N3A C36A N2A 105.8(3) . . ?
N3A C36A C37A 117.2(3) . . ?
N2A C36A C37A 112.5(3) . . ?
C42A C37A C38A 119.6(4) . . ?
C42A C37A C36A 118.3(4) . . ?
C38A C37A C36A 122.0(3) . . ?
C37A C38A C39A 119.4(4) . . ?
C40A C39A C38A 120.3(4) . . ?
C39A C40A C41A 120.4(4) . . ?
C40A C41A C42A 119.7(4) . . ?
C37A C42A C41A 120.5(4) . . ?
O2B Cu1B O1B 143.0(2) . . ?
O2B Cu1B N2B 94.90(14) . . ?
O1B Cu1B N2B 98.33(15) . . ?
O2B Cu1B N1B 99.22(14) . . ?
O1B Cu1B N1B 94.38(15) . . ?
N2B Cu1B N1B 136.86(14) . . ?
O4B Cu2B O3B 161.31(13) . . ?
O4B Cu2B N4B 94.14(13) . . ?
O3B Cu2B N4B 91.64(14) . . ?
O4B Cu2B N3B 96.37(14) . . ?
O3B Cu2B N3B 93.62(14) . . ?
N4B Cu2B N3B 129.44(14) . . ?
C1B O1B Cu1B 127.6(3) . . ?
C8B O2B Cu1B 126.6(3) . . ?
C15B O3B Cu2B 127.1(3) . . ?
C22B O4B Cu2B 127.0(3) . . ?
C7B N1B C29B 116.4(4) . . ?
C7B N1B Cu1B 122.1(3) . . ?
C29B N1B Cu1B 120.2(3) . . ?
C14B N2B C36B 115.2(4) . . ?
C14B N2B Cu1B 123.0(3) . . ?
C36B N2B Cu1B 120.1(3) . . ?
C21B N3B C36B 121.5(4) . . ?
C21B N3B Cu2B 122.9(3) . . ?
C36B N3B Cu2B 115.5(3) . . ?
C28B N4B C29B 120.7(4) . . ?
C28B N4B Cu2B 123.1(3) . . ?
C29B N4B Cu2B 115.7(3) . . ?
O1B C1B C2B 118.0(5) . . ?
O1B C1B C6B 124.4(4) . . ?
C2B C1B C6B 117.6(5) . . ?
C3B C2B C1B 121.2(6) . . ?
C2B C3B C4B 121.1(6) . . ?
C5B C4B C3B 119.2(5) . . ?
C4B C5B C6B 122.1(5) . . ?
C5B C6B C1B 118.7(5) . . ?
C5B C6B C7B 118.3(5) . . ?
C1B C6B C7B 122.8(4) . . ?
N1B C7B C6B 128.1(4) . . ?
O2B C8B C9B 118.1(5) . . ?
O2B C8B C13B 125.2(4) . . ?
C9B C8B C13B 116.6(4) . . ?
C10B C9B C8B 121.1(5) . . ?
C9B C10B C11B 122.5(5) . . ?
C12B C11B C10B 117.7(5) . . ?
C11B C12B C13B 122.0(5) . . ?
C12B C13B C8B 120.0(4) . . ?
C12B C13B C14B 116.2(4) . . ?
C8B C13B C14B 123.1(4) . . ?
N2B C14B C13B 126.2(4) . . ?
O3B C15B C16B 118.0(5) . . ?
O3B C15B C20B 124.0(4) . . ?
C16B C15B C20B 118.0(4) . . ?
C17B C16B C15B 121.2(5) . . ?
C18B C17B C16B 120.6(5) . . ?
C17B C18B C19B 120.5(5) . . ?
C18B C19B C20B 121.6(5) . . ?
C19B C20B C15B 118.0(4) . . ?
C19B C20B C21B 117.8(5) . . ?
C15B C20B C21B 124.1(4) . . ?
N3B C21B C20B 126.4(4) . . ?
O4B C22B C23B 118.0(4) . . ?
O4B C22B C27B 124.4(4) . . ?
C23B C22B C27B 117.6(4) . . ?
C24B C23B C22B 120.5(5) . . ?
C23B C24B C25B 121.7(5) . . ?
C26B C25B C24B 118.1(5) . . ?
C25B C26B C27B 123.0(5) . . ?
C26B C27B C22B 119.0(4) . . ?
C26B C27B C28B 117.0(4) . . ?
C22B C27B C28B 123.9(4) . . ?
N4B C28B C27B 126.1(4) . . ?
N1B C29B N4B 105.2(3) . . ?
N1B C29B C30B 113.3(4) . . ?
N4B C29B C30B 117.4(4) . . ?
C35B C30B C31B 119.3(5) . . ?
C35B C30B C29B 118.0(5) . . ?
C31B C30B C29B 122.5(5) . . ?
C32B C31B C30B 119.6(6) . . ?
C33B C32B C31B 120.7(7) . . ?
C32B C33B C34B 120.9(7) . . ?
C35B C34B C33B 118.3(7) . . ?
C30B C35B C34B 121.2(6) . . ?
N3B C36B C37B 116.1(3) . . ?
N3B C36B N2B 104.3(3) . . ?
C37B C36B N2B 113.5(4) . . ?
C38B C37B C42B 117.6(4) . . ?
C38B C37B C36B 125.3(4) . . ?
C42B C37B C36B 117.0(4) . . ?
C37B C38B C39B 121.1(5) . . ?
C40B C39B C38B 120.8(5) . . ?
C39B C40B C41B 119.7(5) . . ?
C40B C41B C42B 120.4(5) . . ?
C37B C42B C41B 120.3(5) . . ?
C1S O1S C5S 122.2(19) . . ?
O1S C1S C3S 110.9(14) . . ?
O1S C1S C2S 103.6(14) . . ?
C3S C1S C2S 104.1(13) . . ?
C5S C4S C6S 54.5(17) . . ?
C4S C5S O1S 140.5(32) . . ?
C4S C5S C6S 82.7(24) . . ?
O1S C5S C6S 122.3(27) . . ?
C5S C6S C4S 42.8(12) . . ?
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
Cu1A O2A 1.868(3) . ?
Cu1A O1A 1.870(3) . ?
Cu1A N2A 1.984(3) . ?
Cu1A N1A 1.994(3) . ?
Cu2A O3A 1.892(3) . ?
Cu2A O4A 1.903(3) . ?
Cu2A N3A 2.004(3) . ?
Cu2A N4A 2.034(3) . ?
O1A C1A 1.303(5) . ?
O2A C8A 1.306(5) . ?
O3A C15A 1.303(5) . ?
O4A C22A 1.302(5) . ?
N1A C7A 1.290(5) . ?
N1A C29A 1.475(5) . ?
N2A C14A 1.290(5) . ?
N2A C36A 1.477(5) . ?
N3A C21A 1.275(5) . ?
N3A C36A 1.475(5) . ?
N4A C28A 1.276(5) . ?
N4A C29A 1.481(5) . ?
C1A C2A 1.418(6) . ?
C1A C6A 1.418(6) . ?
C2A C3A 1.360(6) . ?
C3A C4A 1.385(7) . ?
C4A C5A 1.354(6) . ?
C5A C6A 1.400(6) . ?
C6A C7A 1.435(5) . ?
C8A C13A 1.399(6) . ?
C8A C9A 1.414(6) . ?
C9A C10A 1.374(7) . ?
C10A C11A 1.375(7) . ?
C11A C12A 1.370(6) . ?
C12A C13A 1.419(6) . ?
C13A C14A 1.440(5) . ?
C15A C16A 1.407(6) . ?
C15A C20A 1.419(6) . ?
C16A C17A 1.368(6) . ?
C17A C18A 1.388(7) . ?
C18A C19A 1.350(6) . ?
C19A C20A 1.421(6) . ?
C20A C21A 1.439(6) . ?
C22A C23A 1.417(6) . ?
C22A C27A 1.422(6) . ?
C23A C24A 1.373(7) . ?
C24A C25A 1.382(8) . ?
C25A C26A 1.378(7) . ?
C26A C27A 1.413(6) . ?
C27A C28A 1.429(6) . ?
C29A C30A 1.501(6) . ?
C30A C31A 1.373(6) . ?
C30A C35A 1.392(6) . ?
C31A C32A 1.400(6) . ?
C32A C33A 1.385(7) . ?
C33A C34A 1.358(7) . ?
C34A C35A 1.372(7) . ?
C36A C37A 1.533(5) . ?
C37A C42A 1.387(5) . ?
C37A C38A 1.390(6) . ?
C38A C39A 1.399(6) . ?
C39A C40A 1.371(6) . ?
C40A C41A 1.382(6) . ?
C41A C42A 1.384(6) . ?
Cu1B O2B 1.884(3) . ?
Cu1B O1B 1.889(3) . ?
Cu1B N2B 1.985(4) . ?
Cu1B N1B 1.996(4) . ?
Cu2B O4B 1.890(3) . ?
Cu2B O3B 1.899(3) . ?
Cu2B N4B 2.001(3) . ?
Cu2B N3B 2.029(3) . ?
O1B C1B 1.309(5) . ?
O2B C8B 1.313(5) . ?
O3B C15B 1.312(5) . ?
O4B C22B 1.308(5) . ?
N1B C7B 1.287(5) . ?
N1B C29B 1.488(5) . ?
N2B C14B 1.296(5) . ?
N2B C36B 1.510(5) . ?
N3B C21B 1.278(5) . ?
N3B C36B 1.488(5) . ?
N4B C28B 1.288(5) . ?
N4B C29B 1.491(5) . ?
C1B C2B 1.407(7) . ?
C1B C6B 1.418(7) . ?
C2B C3B 1.365(7) . ?
C3B C4B 1.368(8) . ?
C4B C5B 1.363(7) . ?
C5B C6B 1.394(6) . ?
C6B C7B 1.425(6) . ?
C8B C9B 1.409(6) . ?
C8B C13B 1.409(6) . ?
C9B C10B 1.359(7) . ?
C10B C11B 1.381(7) . ?
C11B C12B 1.360(6) . ?
C12B C13B 1.404(6) . ?
C13B C14B 1.442(6) . ?
C15B C16B 1.413(6) . ?
C15B C20B 1.421(6) . ?
C16B C17B 1.369(7) . ?
C17B C18B 1.344(8) . ?
C18B C19B 1.376(7) . ?
C19B C20B 1.393(6) . ?
C20B C21B 1.440(6) . ?
C22B C23B 1.406(6) . ?
C22B C27B 1.411(6) . ?
C23B C24B 1.380(6) . ?
C24B C25B 1.384(7) . ?
C25B C26B 1.342(7) . ?
C26B C27B 1.407(6) . ?
C27B C28B 1.438(6) . ?
C29B C30B 1.511(6) . ?
C30B C35B 1.374(7) . ?
C30B C31B 1.379(7) . ?
C31B C32B 1.387(8) . ?
C32B C33B 1.349(10) . ?
C33B C34B 1.386(10) . ?
C34B C35B 1.389(7) . ?
C36B C37B 1.507(6) . ?
C37B C38B 1.367(6) . ?
C37B C42B 1.391(6) . ?
C38B C39B 1.390(7) . ?
C39B C40B 1.348(8) . ?
C40B C41B 1.354(8) . ?
C41B C42B 1.396(7) . ?
O1S C1S 1.29(2) . ?
O1S C5S 1.03(3) . ?
C1S C3S 1.46(2) . ?
C1S C2S 1.54(2) . ?
C4S C5S 1.29(3) . ?
C4S C6S 1.88(3) . ?
C5S C6S 1.55(3) . ?
