#------------------------------------------------------------------------------
#$Date: 2018-08-11 18:46:54 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/08/7000815.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_7000815
loop_
_publ_author_name
'Kou, Yingying'
'Tian, Jinlei'
'Li, Dongdong'
'Gu, Wen'
'Liu, Xin'
'Yan, Shiping'
'Liao, Daizheng'
'Cheng, Peng'
_publ_section_title
;
 Synthesis, structure, magnetic properties and DNA cleavage of
 binuclear Cu(II) Schiff-base complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2374
_journal_page_last               2382
_journal_paper_doi               10.1039/b819052f
_journal_year                    2009
_chemical_formula_moiety         'C44 H73 Cu2 N5 O8'
_chemical_formula_sum            'C44 H73 Cu2 N5 O8'
_chemical_formula_weight         927.15
_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-97
_cell_angle_alpha                108.293(3)
_cell_angle_beta                 91.948(2)
_cell_angle_gamma                90.183(3)
_cell_formula_units_Z            2
_cell_length_a                   9.972(2)
_cell_length_b                   14.743(4)
_cell_length_c                   17.732(5)
_cell_measurement_reflns_used    5994
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     2473.5(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21731
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+2.3990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                7737
_reflns_number_total             8694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B819052f.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        2473.5(10)
_cod_database_code               7000815
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_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 0.08213(3) 0.08616(2) 0.40094(2) 0.01673(12) Uani 1 1 d . . .
Cu2 Cu 0.17709(3) 0.23618(2) 0.56138(2) 0.01959(12) Uani 1 1 d . . .
N1 N 0.1958(2) -0.02944(17) 0.38502(14) 0.0174(5) Uani 1 1 d . . .
N2 N 0.3425(2) 0.18285(17) 0.59517(15) 0.0211(5) Uani 1 1 d . . .
N3 N 0.5719(3) 0.0691(2) 0.26219(16) 0.0284(6) Uani 1 1 d . . .
N4 N 0.3154(3) 0.3522(2) 0.39643(17) 0.0296(6) Uani 1 1 d . . .
N5 N 0.8374(3) 0.7562(3) 0.1540(2) 0.0461(8) Uani 1 1 d . . .
O1 O 0.0380(2) 0.05595(14) 0.28969(12) 0.0204(4) Uani 1 1 d . . .
O2 O 0.11599(19) 0.10585(14) 0.51415(12) 0.0190(4) Uani 1 1 d . . .
O3 O 0.2411(2) 0.36367(15) 0.59826(14) 0.0299(5) Uani 1 1 d . . .
O4 O -0.0653(2) 0.17963(15) 0.42622(12) 0.0216(5) Uani 1 1 d . . .
O5 O -0.0009(2) 0.28245(15) 0.54496(13) 0.0276(5) Uani 1 1 d . . .
O6 O 0.4620(2) 0.01469(18) 0.34974(14) 0.0322(5) Uani 1 1 d . . .
O7 O 0.2501(2) 0.21463(16) 0.41658(14) 0.0299(5) Uani 1 1 d . . .
O8 O 0.7405(4) 0.8558(3) 0.26441(19) 0.0776(11) Uani 1 1 d . . .
C1 C 0.1127(3) -0.0004(2) 0.23340(17) 0.0198(6) Uani 1 1 d . . .
C2 C 0.1400(3) 0.0218(2) 0.16296(18) 0.0203(6) Uani 1 1 d . . .
C3 C 0.2183(3) -0.0412(2) 0.10627(18) 0.0222(6) Uani 1 1 d . . .
H3 H 0.2359 -0.0260 0.0593 0.027 Uiso 1 1 calc R . .
C4 C 0.2721(3) -0.1251(2) 0.11427(18) 0.0241(7) Uani 1 1 d . . .
C5 C 0.2428(3) -0.1459(2) 0.18289(18) 0.0235(7) Uani 1 1 d . . .
H5 H 0.2772 -0.2026 0.1903 0.028 Uiso 1 1 calc R . .
C6 C 0.1647(3) -0.0866(2) 0.24129(18) 0.0211(6) Uani 1 1 d . . .
C7 C 0.0856(3) 0.1136(2) 0.14983(18) 0.0222(6) Uani 1 1 d . . .
C8 C -0.0685(3) 0.1077(2) 0.1456(2) 0.0295(7) Uani 1 1 d . . .
H8A H -0.1010 0.1081 0.1972 0.044 Uiso 1 1 calc R . .
H8B H -0.0982 0.0485 0.1047 0.044 Uiso 1 1 calc R . .
H8C H -0.1044 0.1627 0.1322 0.044 Uiso 1 1 calc R . .
C9 C 0.1328(4) 0.2014(2) 0.2189(2) 0.0295(7) Uani 1 1 d . . .
H9A H 0.0990 0.2595 0.2095 0.044 Uiso 1 1 calc R . .
H9B H 0.2311 0.2040 0.2224 0.044 Uiso 1 1 calc R . .
H9C H 0.0984 0.1969 0.2687 0.044 Uiso 1 1 calc R . .
C10 C 0.1320(4) 0.1265(2) 0.0725(2) 0.0330(8) Uani 1 1 d . . .
H10A H 0.0944 0.1853 0.0665 0.050 Uiso 1 1 calc R . .
H10B H 0.1013 0.0718 0.0275 0.050 Uiso 1 1 calc R . .
H10C H 0.2302 0.1308 0.0740 0.050 Uiso 1 1 calc R . .
C11 C 0.3584(3) -0.1932(2) 0.05099(19) 0.0297(8) Uani 1 1 d . . .
C12 C 0.3997(4) -0.1493(3) -0.0122(2) 0.0422(10) Uani 1 1 d . . .
H12A H 0.4552 -0.1944 -0.0508 0.063 Uiso 1 1 calc R . .
H12B H 0.4511 -0.0901 0.0131 0.063 Uiso 1 1 calc R . .
H12C H 0.3193 -0.1350 -0.0395 0.063 Uiso 1 1 calc R . .
C13 C 0.2771(4) -0.2852(3) 0.0103(2) 0.0413(9) Uani 1 1 d . . .
H13A H 0.3314 -0.3293 -0.0299 0.062 Uiso 1 1 calc R . .
H13B H 0.1956 -0.2697 -0.0154 0.062 Uiso 1 1 calc R . .
H13C H 0.2525 -0.3152 0.0500 0.062 Uiso 1 1 calc R . .
C14 C 0.4865(4) -0.2183(3) 0.0902(2) 0.0391(9) Uani 1 1 d . . .
H14A H 0.4624 -0.2512 0.1281 0.059 Uiso 1 1 calc R . .
H14B H 0.5371 -0.1596 0.1182 0.059 Uiso 1 1 calc R . .
H14C H 0.5420 -0.2601 0.0493 0.059 Uiso 1 1 calc R . .
C15 C 0.1415(3) -0.1092(2) 0.31670(18) 0.0216(6) Uani 1 1 d . . .
H15A H 0.0442 -0.1177 0.3223 0.026 Uiso 1 1 calc R . .
H15B H 0.1868 -0.1693 0.3153 0.026 Uiso 1 1 calc R . .
C16 C 0.1975(3) -0.0525(2) 0.46045(17) 0.0186(6) Uani 1 1 d . . .
H16A H 0.2739 -0.0944 0.4625 0.022 Uiso 1 1 calc R . .
H16B H 0.1135 -0.0865 0.4642 0.022 Uiso 1 1 calc R . .
C17 C 0.2108(3) 0.0398(2) 0.52883(17) 0.0192(6) Uani 1 1 d . . .
H17 H 0.1886 0.0270 0.5792 0.023 Uiso 1 1 calc R . .
C18 C 0.3509(3) 0.0848(2) 0.53848(18) 0.0207(6) Uani 1 1 d . . .
H18A H 0.4154 0.0467 0.5593 0.025 Uiso 1 1 calc R . .
H18B H 0.3815 0.0871 0.4866 0.025 Uiso 1 1 calc R . .
C19 C 0.4624(3) 0.2422(2) 0.5967(2) 0.0270(7) Uani 1 1 d . . .
H19A H 0.4726 0.2495 0.5435 0.032 Uiso 1 1 calc R . .
H19B H 0.5431 0.2100 0.6093 0.032 Uiso 1 1 calc R . .
C20 C 0.4516(3) 0.3395(2) 0.65773(19) 0.0248(7) Uani 1 1 d . . .
C21 C 0.5525(3) 0.3740(2) 0.71576(19) 0.0236(7) Uani 1 1 d . . .
H21 H 0.6275 0.3349 0.7170 0.028 Uiso 1 1 calc R . .
C22 C 0.5472(3) 0.4636(2) 0.77189(18) 0.0228(7) Uani 1 1 d . . .
C23 C 0.4339(3) 0.5175(2) 0.76764(18) 0.0233(7) Uani 1 1 d . . .
H23 H 0.4276 0.5789 0.8060 0.028 Uiso 1 1 calc R . .
C24 C 0.3295(3) 0.4872(2) 0.71080(19) 0.0240(7) Uani 1 1 d . . .
C25 C 0.3376(3) 0.3951(2) 0.65400(19) 0.0225(6) Uani 1 1 d . . .
C26 C 0.6552(3) 0.5021(2) 0.8381(2) 0.0278(7) Uani 1 1 d . . .
C27 C 0.7786(3) 0.4384(3) 0.8268(2) 0.0344(8) Uani 1 1 d . . .
H27A H 0.8459 0.4671 0.8692 0.052 Uiso 1 1 calc R . .
H27B H 0.8165 0.4323 0.7751 0.052 Uiso 1 1 calc R . .
H27C H 0.7524 0.3751 0.8287 0.052 Uiso 1 1 calc R . .
C28 C 0.5949(4) 0.5077(3) 0.9183(2) 0.0383(9) Uani 1 1 d . . .
H28A H 0.5680 0.4435 0.9177 0.057 Uiso 1 1 calc R . .
H28B H 0.5163 0.5490 0.9268 0.057 Uiso 1 1 calc R . .
H28C H 0.6622 0.5342 0.9613 0.057 Uiso 1 1 calc R . .
C29 C 0.7022(4) 0.6024(3) 0.8407(2) 0.0444(10) Uani 1 1 d . . .
H29A H 0.6264 0.6461 0.8525 0.067 Uiso 1 1 calc R . .
H29B H 0.7372 0.5998 0.7890 0.067 Uiso 1 1 calc R . .
H29C H 0.7731 0.6253 0.8821 0.067 Uiso 1 1 calc R . .
C30 C 0.2072(3) 0.5501(2) 0.7099(2) 0.0292(7) Uani 1 1 d . . .
C31 C 0.2237(5) 0.6496(3) 0.7709(3) 0.0600(13) Uani 1 1 d . . .
H31A H 0.2228 0.6445 0.8246 0.090 Uiso 1 1 calc R . .
H31B H 0.1498 0.6900 0.7635 0.090 Uiso 1 1 calc R . .
H31C H 0.3092 0.6782 0.7635 0.090 Uiso 1 1 calc R . .
C32 C 0.1886(4) 0.5655(3) 0.6283(2) 0.0370(8) Uani 1 1 d . . .
H32A H 0.2729 0.5893 0.6142 0.055 Uiso 1 1 calc R . .
H32B H 0.1179 0.6121 0.6306 0.055 Uiso 1 1 calc R . .
H32C H 0.1633 0.5047 0.5881 0.055 Uiso 1 1 calc R . .
C33 C 0.0801(4) 0.5020(3) 0.7262(2) 0.0418(9) Uani 1 1 d . . .
H33A H 0.0692 0.4383 0.6869 0.063 Uiso 1 1 calc R . .
H33B H 0.0021 0.5407 0.7223 0.063 Uiso 1 1 calc R . .
H33C H 0.0876 0.4960 0.7796 0.063 Uiso 1 1 calc R . .
C34 C -0.0857(3) 0.2458(2) 0.48994(18) 0.0195(6) Uani 1 1 d . . .
C35 C -0.2253(3) 0.2862(2) 0.5017(2) 0.0264(7) Uani 1 1 d . . .
H35A H -0.2450 0.3050 0.5583 0.040 Uiso 1 1 calc R . .
H35B H -0.2907 0.2375 0.4713 0.040 Uiso 1 1 calc R . .
H35C H -0.2307 0.3421 0.4832 0.040 Uiso 1 1 calc R . .
C36 C 0.5706(4) 0.0828(3) 0.1850(2) 0.0446(10) Uani 1 1 d . . .
H36A H 0.4834 0.0623 0.1577 0.067 Uiso 1 1 calc R . .
H36B H 0.6416 0.0449 0.1534 0.067 Uiso 1 1 calc R . .
H36C H 0.5861 0.1505 0.1914 0.067 Uiso 1 1 calc R . .
C37 C 0.6938(4) 0.0955(3) 0.3114(2) 0.0412(9) Uani 1 1 d . . .
H37A H 0.6764 0.0952 0.3654 0.062 Uiso 1 1 calc R . .
H37B H 0.7233 0.1596 0.3130 0.062 Uiso 1 1 calc R . .
H37C H 0.7641 0.0495 0.2891 0.062 Uiso 1 1 calc R . .
C38 C 0.4669(3) 0.0320(3) 0.2868(2) 0.0296(7) Uani 1 1 d . . .
H38 H 0.3889 0.0177 0.2526 0.035 Uiso 1 1 calc R . .
C39 C 0.4511(4) 0.3197(4) 0.3781(4) 0.0692(15) Uani 1 1 d . . .
H39A H 0.5121 0.3519 0.4232 0.104 Uiso 1 1 calc R . .
H39B H 0.4786 0.3348 0.3308 0.104 Uiso 1 1 calc R . .
H39C H 0.4544 0.2505 0.3680 0.104 Uiso 1 1 calc R . .
C40 C 0.2864(5) 0.4509(3) 0.4040(2) 0.0484(10) Uani 1 1 d . . .
H40A H 0.1914 0.4630 0.4152 0.073 Uiso 1 1 calc R . .
H40B H 0.3061 0.4632 0.3543 0.073 Uiso 1 1 calc R . .
H40C H 0.3421 0.4932 0.4476 0.073 Uiso 1 1 calc R . .
C41 C 0.2278(3) 0.2959(2) 0.41438(19) 0.0272(7) Uani 1 1 d . . .
H41 H 0.1402 0.3200 0.4266 0.033 Uiso 1 1 calc R . .
C42 C 0.7797(8) 0.6828(7) 0.1729(5) 0.137(4) Uani 1 1 d . . .
H42A H 0.7016 0.6583 0.1371 0.206 Uiso 1 1 calc R . .
H42B H 0.7509 0.7057 0.2279 0.206 Uiso 1 1 calc R . .
H42C H 0.8448 0.6317 0.1672 0.206 Uiso 1 1 calc R . .
C43 C 0.9186(7) 0.7508(7) 0.0931(4) 0.135(4) Uani 1 1 d . . .
H43A H 1.0007 0.7172 0.0996 0.202 Uiso 1 1 calc R . .
H43B H 0.9417 0.8153 0.0929 0.202 Uiso 1 1 calc R . .
H43C H 0.8721 0.7158 0.0427 0.202 Uiso 1 1 calc R . .
C44 C 0.8110(6) 0.8472(4) 0.2077(4) 0.0760(16) Uani 1 1 d . . .
H44 H 0.8485 0.9026 0.1995 0.091 Uiso 1 1 calc R . .
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
O1 Cu1 O2 174.22(9) . . ?
O1 Cu1 O4 90.40(8) . . ?
O2 Cu1 O4 90.16(8) . . ?
O1 Cu1 N1 93.10(9) . . ?
O2 Cu1 N1 84.90(9) . . ?
O4 Cu1 N1 164.61(9) . . ?
O3 Cu2 O2 174.77(10) . . ?
O3 Cu2 O5 89.29(9) . . ?
O2 Cu2 O5 90.72(9) . . ?
O3 Cu2 N2 94.35(10) . . ?
O2 Cu2 N2 86.60(9) . . ?
O5 Cu2 N2 168.96(10) . . ?
C16 N1 C15 112.5(2) . . ?
C16 N1 Cu1 106.81(17) . . ?
C15 N1 Cu1 110.15(18) . . ?
C19 N2 C18 113.1(2) . . ?
C19 N2 Cu2 112.42(19) . . ?
C18 N2 Cu2 104.96(18) . . ?
C38 N3 C36 121.6(3) . . ?
C38 N3 C37 121.0(3) . . ?
C36 N3 C37 117.4(3) . . ?
C41 N4 C39 119.8(3) . . ?
C41 N4 C40 122.0(3) . . ?
C39 N4 C40 117.8(3) . . ?
C43 N5 C42 127.7(7) . . ?
C43 N5 C44 118.4(6) . . ?
C42 N5 C44 113.8(6) . . ?
C1 O1 Cu1 123.02(18) . . ?
C17 O2 Cu2 111.55(17) . . ?
C17 O2 Cu1 112.70(16) . . ?
Cu2 O2 Cu1 107.06(10) . . ?
C25 O3 Cu2 124.1(2) . . ?
C34 O4 Cu1 129.38(19) . . ?
C34 O5 Cu2 128.13(19) . . ?
O1 C1 C6 120.5(3) . . ?
O1 C1 C2 121.7(3) . . ?
C6 C1 C2 117.8(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 120.9(3) . . ?
C1 C2 C7 120.7(3) . . ?
C4 C3 C2 124.2(3) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C11 120.5(3) . . ?
C3 C4 C11 123.2(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C15 120.5(3) . . ?
C1 C6 C15 118.5(3) . . ?
C10 C7 C9 108.1(3) . . ?
C10 C7 C8 108.1(3) . . ?
C9 C7 C8 109.6(3) . . ?
C10 C7 C2 112.4(3) . . ?
C9 C7 C2 110.1(2) . . ?
C8 C7 C2 108.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 108.7(3) . . ?
C12 C11 C14 108.1(3) . . ?
C13 C11 C14 109.1(3) . . ?
C12 C11 C4 112.1(3) . . ?
C13 C11 C4 108.8(3) . . ?
C14 C11 C4 110.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 108.9(2) . . ?
N1 C15 H15A 109.9 . . ?
C6 C15 H15A 109.9 . . ?
N1 C15 H15B 109.9 . . ?
C6 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N1 C16 C17 108.6(2) . . ?
N1 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
N1 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O2 C17 C16 107.9(2) . . ?
O2 C17 C18 108.7(2) . . ?
C16 C17 C18 113.1(2) . . ?
O2 C17 H17 109.0 . . ?
C16 C17 H17 109.0 . . ?
C18 C17 H17 109.0 . . ?
N2 C18 C17 107.3(2) . . ?
N2 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
N2 C18 H18B 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
N2 C19 C20 111.0(3) . . ?
N2 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N2 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C25 120.9(3) . . ?
C21 C20 C19 120.5(3) . . ?
C25 C20 C19 118.7(3) . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 116.4(3) . . ?
C21 C22 C26 123.0(3) . . ?
C23 C22 C26 120.5(3) . . ?
C24 C23 C22 124.3(3) . . ?
C24 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 C30 121.6(3) . . ?
C25 C24 C30 120.4(3) . . ?
O3 C25 C20 121.6(3) . . ?
O3 C25 C24 120.1(3) . . ?
C20 C25 C24 118.3(3) . . ?
C27 C26 C22 112.5(3) . . ?
C27 C26 C29 107.8(3) . . ?
C22 C26 C29 110.3(3) . . ?
C27 C26 C28 108.4(3) . . ?
C22 C26 C28 108.7(3) . . ?
C29 C26 C28 109.1(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C31 109.5(3) . . ?
C33 C30 C24 110.1(3) . . ?
C31 C30 C24 112.1(3) . . ?
C33 C30 C32 108.5(3) . . ?
C31 C30 C32 106.2(3) . . ?
C24 C30 C32 110.3(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 O4 126.5(3) . . ?
O5 C34 C35 116.0(3) . . ?
O4 C34 C35 117.6(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 N3 125.5(3) . . ?
O6 C38 H38 117.2 . . ?
N3 C38 H38 117.2 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 N4 125.3(3) . . ?
O7 C41 H41 117.3 . . ?
N4 C41 H41 117.3 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C44 N5 121.0(5) . . ?
O8 C44 H44 119.5 . . ?
N5 C44 H44 119.5 . . ?
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 O1 1.916(2) . ?
Cu1 O2 1.953(2) . ?
Cu1 O4 1.983(2) . ?
Cu1 N1 2.000(2) . ?
Cu2 O3 1.887(2) . ?
Cu2 O2 1.927(2) . ?
Cu2 O5 1.949(2) . ?
Cu2 N2 1.983(2) . ?
N1 C16 1.479(4) . ?
N1 C15 1.483(4) . ?
N2 C19 1.474(4) . ?
N2 C18 1.484(4) . ?
N3 C38 1.327(4) . ?
N3 C36 1.446(4) . ?
N3 C37 1.450(4) . ?
N4 C41 1.316(4) . ?
N4 C39 1.450(5) . ?
N4 C40 1.450(5) . ?
N5 C43 1.354(7) . ?
N5 C42 1.360(8) . ?
N5 C44 1.412(7) . ?
O1 C1 1.333(4) . ?
O2 C17 1.435(3) . ?
O3 C25 1.328(4) . ?
O4 C34 1.263(4) . ?
O5 C34 1.252(4) . ?
O6 C38 1.223(4) . ?
O7 C41 1.232(4) . ?
O8 C44 1.221(7) . ?
C1 C6 1.419(4) . ?
C1 C2 1.421(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.540(4) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 C11 1.540(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C15 1.501(4) . ?
C7 C10 1.528(4) . ?
C7 C9 1.536(4) . ?
C7 C8 1.536(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.527(5) . ?
C11 C13 1.535(5) . ?
C11 C14 1.535(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.513(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.508(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.388(4) . ?
C20 C25 1.416(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(4) . ?
C22 C26 1.534(4) . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(4) . ?
C24 C30 1.537(4) . ?
C26 C27 1.530(5) . ?
C26 C29 1.536(5) . ?
C26 C28 1.541(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.530(5) . ?
C30 C31 1.530(5) . ?
C30 C32 1.538(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.511(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
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 N1 C16 -154.87(18) . . . . ?
O2 Cu1 N1 C16 19.70(18) . . . . ?
O4 Cu1 N1 C16 -52.0(4) . . . . ?
O1 Cu1 N1 C15 -32.36(19) . . . . ?
O2 Cu1 N1 C15 142.21(19) . . . . ?
O4 Cu1 N1 C15 70.5(4) . . . . ?
O3 Cu2 N2 C19 -27.5(2) . . . . ?
O2 Cu2 N2 C19 147.4(2) . . . . ?
O5 Cu2 N2 C19 -136.4(5) . . . . ?
O3 Cu2 N2 C18 -150.80(19) . . . . ?
O2 Cu2 N2 C18 24.05(18) . . . . ?
O5 Cu2 N2 C18 100.3(5) . . . . ?
O2 Cu1 O1 C1 -91.7(8) . . . . ?
O4 Cu1 O1 C1 172.7(2) . . . . ?
N1 Cu1 O1 C1 -22.3(2) . . . . ?
O3 Cu2 O2 C17 103.0(9) . . . . ?
O5 Cu2 O2 C17 -166.83(18) . . . . ?
N2 Cu2 O2 C17 2.45(18) . . . . ?
O3 Cu2 O2 Cu1 -20.7(10) . . . . ?
O5 Cu2 O2 Cu1 69.45(10) . . . . ?
N2 Cu2 O2 Cu1 -121.27(11) . . . . ?
O1 Cu1 O2 C17 76.3(8) . . . . ?
O4 Cu1 O2 C17 171.87(18) . . . . ?
N1 Cu1 O2 C17 6.47(18) . . . . ?
O1 Cu1 O2 Cu2 -160.7(8) . . . . ?
O4 Cu1 O2 Cu2 -65.12(10) . . . . ?
N1 Cu1 O2 Cu2 129.47(11) . . . . ?
O2 Cu2 O3 C25 -122.8(9) . . . . ?
O5 Cu2 O3 C25 147.0(2) . . . . ?
N2 Cu2 O3 C25 -22.5(3) . . . . ?
O1 Cu1 O4 C34 -163.9(2) . . . . ?
O2 Cu1 O4 C34 21.9(2) . . . . ?
N1 Cu1 O4 C34 92.9(4) . . . . ?
O3 Cu2 O5 C34 142.7(3) . . . . ?
O2 Cu2 O5 C34 -32.1(3) . . . . ?
N2 Cu2 O5 C34 -107.9(5) . . . . ?
Cu1 O1 C1 C6 43.7(4) . . . . ?
Cu1 O1 C1 C2 -138.1(2) . . . . ?
O1 C1 C2 C3 -179.4(3) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
O1 C1 C2 C7 1.1(4) . . . . ?
C6 C1 C2 C7 179.3(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C7 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C4 C11 -179.8(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C11 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C4 C5 C6 C15 -176.8(3) . . . . ?
O1 C1 C6 C5 180.0(3) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
O1 C1 C6 C15 -4.2(4) . . . . ?
C2 C1 C6 C15 177.6(3) . . . . ?
C3 C2 C7 C10 -2.4(4) . . . . ?
C1 C2 C7 C10 177.1(3) . . . . ?
C3 C2 C7 C9 -122.9(3) . . . . ?
C1 C2 C7 C9 56.6(4) . . . . ?
C3 C2 C7 C8 117.1(3) . . . . ?
C1 C2 C7 C8 -63.4(4) . . . . ?
C5 C4 C11 C12 -169.8(3) . . . . ?
C3 C4 C11 C12 11.0(5) . . . . ?
C5 C4 C11 C13 70.1(4) . . . . ?
C3 C4 C11 C13 -109.2(4) . . . . ?
C5 C4 C11 C14 -49.4(4) . . . . ?
C3 C4 C11 C14 131.3(3) . . . . ?
C16 N1 C15 C6 -170.6(2) . . . . ?
Cu1 N1 C15 C6 70.4(3) . . . . ?
C5 C6 C15 N1 119.2(3) . . . . ?
C1 C6 C15 N1 -56.7(4) . . . . ?
C15 N1 C16 C17 -162.1(2) . . . . ?
Cu1 N1 C16 C17 -41.1(2) . . . . ?
Cu2 O2 C17 C16 -151.09(18) . . . . ?
Cu1 O2 C17 C16 -30.6(3) . . . . ?
Cu2 O2 C17 C18 -28.1(3) . . . . ?
Cu1 O2 C17 C18 92.3(2) . . . . ?
N1 C16 C17 O2 47.3(3) . . . . ?
N1 C16 C17 C18 -72.9(3) . . . . ?
C19 N2 C18 C17 -167.2(2) . . . . ?
Cu2 N2 C18 C17 -44.3(3) . . . . ?
O2 C17 C18 N2 48.5(3) . . . . ?
C16 C17 C18 N2 168.3(2) . . . . ?
C18 N2 C19 C20 -177.4(3) . . . . ?
Cu2 N2 C19 C20 63.9(3) . . . . ?
N2 C19 C20 C21 126.1(3) . . . . ?
N2 C19 C20 C25 -54.7(4) . . . . ?
C25 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 178.9(3) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C20 C21 C22 C26 178.1(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C26 C22 C23 C24 -178.4(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C22 C23 C24 C30 179.6(3) . . . . ?
Cu2 O3 C25 C20 39.2(4) . . . . ?
Cu2 O3 C25 C24 -142.0(2) . . . . ?
C21 C20 C25 O3 179.1(3) . . . . ?
C19 C20 C25 O3 -0.1(5) . . . . ?
C21 C20 C25 C24 0.3(5) . . . . ?
C19 C20 C25 C24 -178.9(3) . . . . ?
C23 C24 C25 O3 -179.3(3) . . . . ?
C30 C24 C25 O3 1.8(5) . . . . ?
C23 C24 C25 C20 -0.5(4) . . . . ?
C30 C24 C25 C20 -179.4(3) . . . . ?
C21 C22 C26 C27 9.5(4) . . . . ?
C23 C22 C26 C27 -173.1(3) . . . . ?
C21 C22 C26 C29 129.9(3) . . . . ?
C23 C22 C26 C29 -52.7(4) . . . . ?
C21 C22 C26 C28 -110.5(3) . . . . ?
C23 C22 C26 C28 66.9(4) . . . . ?
C23 C24 C30 C33 -115.8(3) . . . . ?
C25 C24 C30 C33 63.1(4) . . . . ?
C23 C24 C30 C31 6.4(5) . . . . ?
C25 C24 C30 C31 -174.8(3) . . . . ?
C23 C24 C30 C32 124.5(3) . . . . ?
C25 C24 C30 C32 -56.6(4) . . . . ?
Cu2 O5 C34 O4 -12.7(5) . . . . ?
Cu2 O5 C34 C35 167.8(2) . . . . ?
Cu1 O4 C34 O5 18.9(4) . . . . ?
Cu1 O4 C34 C35 -161.5(2) . . . . ?
C36 N3 C38 O6 177.0(4) . . . . ?
C37 N3 C38 O6 -1.7(6) . . . . ?
C39 N4 C41 O7 -0.7(6) . . . . ?
C40 N4 C41 O7 -172.7(3) . . . . ?
C43 N5 C44 O8 -178.6(5) . . . . ?
C42 N5 C44 O8 -0.9(7) . . . . ?
