#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004136.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_7004136
loop_
_publ_author_name
'Patra, Ashis K.'
'Bhowmick, Tuhin'
'Ramakumar, Suryanarayanarao'
'Nethaji, Munirathinam'
'Chakravarty, Akhil R.'
_publ_section_title
;
 DNA cleavage in red light promoted by copper(ii) complexes of α-amino
 acids and photoactive phenanthroline bases
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              6966
_journal_page_last               6976
_journal_paper_doi               10.1039/b802948b
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H24 Cu N6 O7'
_chemical_formula_sum            'C27 H24 Cu N6 O7'
_chemical_formula_weight         608.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.939(2)
_cell_length_b                   25.837(8)
_cell_length_c                   30.520(9)
_cell_measurement_temperature    293(2)
_cell_volume                     5472(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42121
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.038(19)
_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     739
_refine_ls_number_reflns         10756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0882P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                7538
_reflns_number_total             10756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802948b.txt
_cod_data_source_block           arc2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7004136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 1.01489(10) 0.83379(2) 0.286206(19) 0.04831(19) Uani 1 1 d . . .
Cu2 Cu 0.53516(11) 0.16086(2) 0.28171(2) 0.0523(2) Uani 1 1 d . . .
C1 C 0.8779(8) 0.79310(19) 0.19932(18) 0.0485(14) Uani 1 1 d . . .
H1 H 0.8903 0.7600 0.2110 0.058 Uiso 1 1 calc R . .
C2 C 0.8252(9) 0.7979(2) 0.15630(18) 0.0526(15) Uani 1 1 d . . .
H2 H 0.8048 0.7686 0.1391 0.063 Uiso 1 1 calc R . .
C3 C 0.8028(8) 0.8468(2) 0.13884(17) 0.0469(13) Uani 1 1 d . . .
H3 H 0.7643 0.8508 0.1099 0.056 Uiso 1 1 calc R . .
C4 C 0.8385(7) 0.89041(18) 0.16509(16) 0.0390(12) Uani 1 1 d . . .
C5 C 0.8270(7) 0.9430(2) 0.14897(17) 0.0414(12) Uani 1 1 d . . .
C6 C 0.7770(8) 1.0003(2) 0.0934(2) 0.0455(15) Uani 1 1 d . . .
C7 C 0.7354(10) 1.0107(2) 0.0488(2) 0.0655(19) Uani 1 1 d . . .
H7 H 0.7193 0.9837 0.0291 0.079 Uiso 1 1 calc R . .
C8 C 0.7192(11) 1.0607(3) 0.0352(2) 0.0710(19) Uani 1 1 d . . .
H8 H 0.6922 1.0677 0.0059 0.085 Uiso 1 1 calc R . .
C9 C 0.7426(10) 1.1013(3) 0.0646(2) 0.0690(19) Uani 1 1 d . . .
H9 H 0.7281 1.1351 0.0546 0.083 Uiso 1 1 calc R . .
C10 C 0.7855(9) 1.0934(2) 0.1070(2) 0.0572(15) Uani 1 1 d . . .
H10 H 0.8035 1.1214 0.1256 0.069 Uiso 1 1 calc R . .
C11 C 0.8034(8) 1.0420(2) 0.12319(19) 0.0456(14) Uani 1 1 d . . .
C12 C 0.8586(7) 0.98510(18) 0.17860(18) 0.0391(12) Uani 1 1 d . . .
C13 C 0.9060(7) 0.97511(18) 0.22433(17) 0.0399(12) Uani 1 1 d . . .
C14 C 0.9339(8) 1.01388(19) 0.25577(19) 0.0475(14) Uani 1 1 d . . .
H14 H 0.9230 1.0485 0.2479 0.057 Uiso 1 1 calc R . .
C15 C 0.9773(9) 1.00056(17) 0.29816(18) 0.0493(14) Uani 1 1 d . . .
H15 H 0.9930 1.0261 0.3194 0.059 Uiso 1 1 calc R . .
C16 C 0.9973(9) 0.94912(19) 0.30899(15) 0.0492(13) Uani 1 1 d . . .
H16 H 1.0313 0.9407 0.3376 0.059 Uiso 1 1 calc R . .
C17 C 0.9244(8) 0.92448(18) 0.23813(17) 0.0412(13) Uani 1 1 d . . .
C18 C 0.8928(7) 0.88157(18) 0.20846(16) 0.0372(11) Uani 1 1 d . . .
C19 C 1.0987(8) 0.7397(2) 0.32139(18) 0.0484(14) Uani 1 1 d . . .
C20 C 1.1659(9) 0.7766(2) 0.35724(17) 0.0488(14) Uani 1 1 d . . .
H20 H 1.3070 0.7771 0.3565 0.059 Uiso 1 1 calc R . .
C21 C 1.1068(11) 0.7577(2) 0.40218(17) 0.0711(19) Uani 1 1 d . . .
H21A H 0.9675 0.7592 0.4044 0.085 Uiso 1 1 calc R . .
H21B H 1.1450 0.7218 0.4052 0.085 Uiso 1 1 calc R . .
C22 C 1.1927(10) 0.7882(2) 0.43938(19) 0.0589(16) Uani 1 1 d . . .
C23 C 1.0957(11) 0.8261(3) 0.4605(2) 0.089(2) Uani 1 1 d . . .
H23 H 0.9697 0.8334 0.4521 0.106 Uiso 1 1 calc R . .
C24 C 1.1779(14) 0.8545(4) 0.4944(3) 0.112(3) Uani 1 1 d . . .
H24 H 1.1059 0.8797 0.5087 0.135 Uiso 1 1 calc R . .
C25 C 1.3598(15) 0.8457(4) 0.5063(3) 0.115(3) Uani 1 1 d . . .
H25 H 1.4161 0.8651 0.5286 0.139 Uiso 1 1 calc R . .
C26 C 1.4632(13) 0.8078(4) 0.4853(3) 0.114(3) Uani 1 1 d . . .
H26 H 1.5894 0.8010 0.4937 0.137 Uiso 1 1 calc R . .
C27 C 1.3802(12) 0.7797(3) 0.4515(2) 0.088(2) Uani 1 1 d . . .
H27 H 1.4525 0.7548 0.4370 0.106 Uiso 1 1 calc R . .
C28 C 0.4042(8) 0.2010(2) 0.19515(18) 0.0503(14) Uani 1 1 d . . .
H28 H 0.4253 0.2341 0.2062 0.060 Uiso 1 1 calc R . .
C29 C 0.3457(9) 0.1955(2) 0.1518(2) 0.0557(16) Uani 1 1 d . . .
H29 H 0.3237 0.2247 0.1347 0.067 Uiso 1 1 calc R . .
C30 C 0.3205(9) 0.1476(2) 0.13414(19) 0.0558(15) Uani 1 1 d . . .
H30 H 0.2860 0.1438 0.1049 0.067 Uiso 1 1 calc R . .
C31 C 0.3480(8) 0.1033(2) 0.16140(18) 0.0459(13) Uani 1 1 d . . .
C32 C 0.3255(8) 0.0502(2) 0.14626(19) 0.0466(13) Uani 1 1 d . . .
C33 C 0.2758(9) -0.0075(3) 0.0912(2) 0.0571(17) Uani 1 1 d . . .
C34 C 0.2366(10) -0.0183(3) 0.0469(2) 0.0692(19) Uani 1 1 d . . .
H34 H 0.2110 0.0083 0.0272 0.083 Uiso 1 1 calc R . .
C35 C 0.2371(12) -0.0683(3) 0.0335(3) 0.083(2) Uani 1 1 d . . .
H35 H 0.2156 -0.0758 0.0041 0.100 Uiso 1 1 calc R . .
C36 C 0.2689(12) -0.1085(3) 0.0627(3) 0.086(2) Uani 1 1 d . . .
H36 H 0.2657 -0.1424 0.0524 0.103 Uiso 1 1 calc R . .
C37 C 0.3049(10) -0.1000(2) 0.1061(2) 0.0702(19) Uani 1 1 d . . .
H37 H 0.3264 -0.1275 0.1251 0.084 Uiso 1 1 calc R . .
C38 C 0.3085(9) -0.0493(3) 0.1210(2) 0.0559(16) Uani 1 1 d . . .
C39 C 0.3580(8) 0.0083(2) 0.1764(2) 0.0495(15) Uani 1 1 d . . .
C40 C 0.4062(7) 0.01905(18) 0.22183(19) 0.0427(13) Uani 1 1 d . . .
C41 C 0.4288(8) -0.0192(2) 0.2531(2) 0.0493(14) Uani 1 1 d . . .
H41 H 0.4119 -0.0538 0.2456 0.059 Uiso 1 1 calc R . .
C42 C 0.4764(9) -0.0058(2) 0.2957(2) 0.0581(16) Uani 1 1 d . . .
H42 H 0.4912 -0.0311 0.3171 0.070 Uiso 1 1 calc R . .
C43 C 0.5018(9) 0.0461(2) 0.30571(17) 0.0546(14) Uani 1 1 d . . .
H43 H 0.5342 0.0548 0.3343 0.066 Uiso 1 1 calc R . .
C44 C 0.4312(7) 0.07044(19) 0.23540(17) 0.0426(13) Uani 1 1 d . . .
C45 C 0.4002(8) 0.11301(19) 0.20386(18) 0.0437(13) Uani 1 1 d . . .
C46 C 0.6154(9) 0.2554(2) 0.3171(2) 0.0522(15) Uani 1 1 d . . .
C47 C 0.6121(9) 0.2198(2) 0.35794(18) 0.0521(15) Uani 1 1 d . . .
H47 H 0.4864 0.2245 0.3721 0.063 Uiso 1 1 calc R . .
C48 C 0.7638(9) 0.2343(2) 0.39128(19) 0.0630(16) Uani 1 1 d . . .
H48A H 0.8898 0.2259 0.3795 0.076 Uiso 1 1 calc R . .
H48B H 0.7593 0.2714 0.3961 0.076 Uiso 1 1 calc R . .
C49 C 0.7393(9) 0.2073(2) 0.43434(18) 0.0547(15) Uani 1 1 d . . .
C50 C 0.5936(13) 0.2212(3) 0.4626(3) 0.095(2) Uani 1 1 d . . .
H50 H 0.5110 0.2480 0.4547 0.114 Uiso 1 1 calc R . .
C51 C 0.5661(17) 0.1966(4) 0.5028(3) 0.124(4) Uani 1 1 d . . .
H51 H 0.4757 0.2089 0.5227 0.149 Uiso 1 1 calc R . .
C52 C 0.6732(18) 0.1546(5) 0.5120(3) 0.121(4) Uani 1 1 d . . .
H52 H 0.6472 0.1352 0.5369 0.145 Uiso 1 1 calc R . .
C53 C 0.8160(16) 0.1409(4) 0.4855(3) 0.116(3) Uani 1 1 d . . .
H53 H 0.8954 0.1134 0.4933 0.139 Uiso 1 1 calc R . .
C54 C 0.8487(11) 0.1664(3) 0.4471(2) 0.083(2) Uani 1 1 d . . .
H54 H 0.9490 0.1555 0.4292 0.100 Uiso 1 1 calc R . .
N1 N 0.9125(6) 0.83350(15) 0.22547(13) 0.0450(10) Uani 1 1 d . . .
N2 N 0.9702(6) 0.91088(15) 0.28030(13) 0.0460(10) Uani 1 1 d . . .
N3 N 0.7888(6) 0.95101(17) 0.10694(15) 0.0470(11) Uani 1 1 d . . .
N4 N 0.8459(7) 1.03359(16) 0.16569(15) 0.0449(11) Uani 1 1 d . . .
N5 N 1.0995(7) 0.82936(16) 0.34845(13) 0.0478(11) Uani 1 1 d . . .
H5A H 1.1958 0.8520 0.3534 0.057 Uiso 1 1 calc R . .
H5B H 1.0008 0.8373 0.3663 0.057 Uiso 1 1 calc R . .
N6 N 0.4305(6) 0.16110(15) 0.22096(14) 0.0486(10) Uani 1 1 d . . .
N7 N 0.4823(7) 0.08390(15) 0.27672(13) 0.0473(11) Uani 1 1 d . . .
N8 N 0.2843(7) 0.0424(2) 0.10465(15) 0.0522(12) Uani 1 1 d . . .
N9 N 0.3481(7) -0.04026(18) 0.16334(16) 0.0519(12) Uani 1 1 d . . .
N10 N 0.6219(7) 0.16585(17) 0.34349(13) 0.0522(12) Uani 1 1 d . . .
H10A H 0.5462 0.1461 0.3606 0.063 Uiso 1 1 calc R . .
H10B H 0.7437 0.1542 0.3458 0.063 Uiso 1 1 calc R . .
N11 N 0.6103(10) 0.8627(2) 0.3594(2) 0.0773(17) Uani 1 1 d . . .
N12 N 0.1424(9) 0.1359(2) 0.3495(2) 0.0684(16) Uani 1 1 d . . .
O1 O 1.0143(6) 0.75973(12) 0.28822(11) 0.0527(9) Uani 1 1 d . . .
O2 O 1.1306(7) 0.69314(14) 0.32520(12) 0.0654(12) Uani 1 1 d . . .
O3 O 1.3327(6) 0.84955(14) 0.26067(13) 0.0609(11) Uani 1 1 d . . .
O4 O 0.5645(6) 0.23464(13) 0.28107(12) 0.0580(10) Uani 1 1 d . . .
O5 O 0.6556(7) 0.30144(15) 0.32136(13) 0.0660(12) Uani 1 1 d . . .
O6 O 0.8556(6) 0.14340(14) 0.25463(13) 0.0601(11) Uani 1 1 d . . .
O7 O 0.4602(7) 0.88795(19) 0.36160(19) 0.0929(16) Uani 1 1 d . . .
O8 O 0.7417(9) 0.8739(3) 0.38536(18) 0.114(2) Uani 1 1 d . . .
O9 O 0.6321(8) 0.8296(2) 0.3314(2) 0.110(2) Uani 1 1 d . . .
O10 O 0.1706(8) 0.1674(2) 0.32197(19) 0.0946(17) Uani 1 1 d . . .
O11 O 0.2650(9) 0.1265(3) 0.37927(19) 0.124(2) Uani 1 1 d . . .
O12 O -0.0096(8) 0.10897(16) 0.35102(17) 0.0861(14) Uani 1 1 d . . .
OW1 O 0.569(6) -0.0220(4) 0.4233(4) 0.79(3) Uani 1 1 d . . .
OW2 O 1.128(7) 1.0207(5) 0.4193(4) 0.78(3) Uani 1 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
O1 Cu1 N1 91.46(15) . . ?
O1 Cu1 N5 84.98(16) . . ?
N1 Cu1 N5 174.84(18) . . ?
O1 Cu1 N2 170.48(18) . . ?
N1 Cu1 N2 82.29(16) . . ?
N5 Cu1 N2 100.76(17) . . ?
O1 Cu1 O3 100.59(16) . . ?
N1 Cu1 O3 91.51(16) . . ?
N5 Cu1 O3 92.81(17) . . ?
N2 Cu1 O3 86.80(16) . . ?
O4 Cu2 N10 85.00(17) . . ?
O4 Cu2 N6 91.50(16) . . ?
N10 Cu2 N6 174.63(18) . . ?
O4 Cu2 N7 173.45(18) . . ?
N10 Cu2 N7 100.96(18) . . ?
N6 Cu2 N7 82.36(16) . . ?
O4 Cu2 O6 94.85(16) . . ?
N10 Cu2 O6 93.33(17) . . ?
N6 Cu2 O6 91.01(16) . . ?
N7 Cu2 O6 87.57(16) . . ?
N1 C1 C2 123.4(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C18 C4 C3 117.2(5) . . ?
C18 C4 C5 119.4(4) . . ?
C3 C4 C5 123.3(5) . . ?
N3 C5 C12 121.5(5) . . ?
N3 C5 C4 119.2(5) . . ?
C12 C5 C4 119.4(5) . . ?
N3 C6 C7 119.4(5) . . ?
N3 C6 C11 120.9(6) . . ?
C7 C6 C11 119.7(5) . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.5(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N4 C11 C10 120.3(5) . . ?
N4 C11 C6 121.4(5) . . ?
C10 C11 C6 118.2(6) . . ?
N4 C12 C5 121.6(5) . . ?
N4 C12 C13 118.1(5) . . ?
C5 C12 C13 120.3(4) . . ?
C17 C13 C14 117.1(5) . . ?
C17 C13 C12 118.7(4) . . ?
C14 C13 C12 124.1(5) . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N2 C16 C15 122.9(5) . . ?
N2 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
N2 C17 C13 123.4(4) . . ?
N2 C17 C18 115.2(4) . . ?
C13 C17 C18 121.4(5) . . ?
N1 C18 C4 122.8(4) . . ?
N1 C18 C17 116.6(4) . . ?
C4 C18 C17 120.6(4) . . ?
O2 C19 O1 123.6(5) . . ?
O2 C19 C20 119.3(5) . . ?
O1 C19 C20 117.1(5) . . ?
N5 C20 C21 112.4(5) . . ?
N5 C20 C19 110.8(4) . . ?
C21 C20 C19 111.6(5) . . ?
N5 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C19 C20 H20 107.3 . . ?
C22 C21 C20 114.1(5) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C27 117.4(6) . . ?
C23 C22 C21 122.8(7) . . ?
C27 C22 C21 119.7(7) . . ?
C22 C23 C24 122.2(8) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 120.2(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 120.2(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.8(7) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N6 C28 C29 122.0(5) . . ?
N6 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C45 C31 C30 116.1(5) . . ?
C45 C31 C32 120.1(5) . . ?
C30 C31 C32 123.8(5) . . ?
N8 C32 C39 122.4(6) . . ?
N8 C32 C31 118.2(5) . . ?
C39 C32 C31 119.3(5) . . ?
N8 C33 C34 119.2(7) . . ?
N8 C33 C38 121.2(6) . . ?
C34 C33 C38 119.6(6) . . ?
C35 C34 C33 118.5(7) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C34 C35 C36 121.5(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 122.1(7) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 118.3(7) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
N9 C38 C37 119.0(6) . . ?
N9 C38 C33 120.9(6) . . ?
C37 C38 C33 120.0(6) . . ?
N9 C39 C32 120.9(6) . . ?
N9 C39 C40 118.8(5) . . ?
C32 C39 C40 120.2(5) . . ?
C41 C40 C44 117.3(5) . . ?
C41 C40 C39 123.2(5) . . ?
C44 C40 C39 119.4(5) . . ?
C42 C41 C40 119.6(5) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 118.8(5) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
N7 C43 C42 123.5(5) . . ?
N7 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
N7 C44 C40 123.4(4) . . ?
N7 C44 C45 117.0(4) . . ?
C40 C44 C45 119.6(5) . . ?
N6 C45 C31 124.8(5) . . ?
N6 C45 C44 114.0(5) . . ?
C31 C45 C44 121.3(5) . . ?
O5 C46 O4 124.2(5) . . ?
O5 C46 C47 119.5(5) . . ?
O4 C46 C47 116.2(5) . . ?
N10 C47 C48 114.0(5) . . ?
N10 C47 C46 108.8(4) . . ?
C48 C47 C46 112.6(5) . . ?
N10 C47 H47 107.0 . . ?
C48 C47 H47 107.0 . . ?
C46 C47 H47 107.0 . . ?
C49 C48 C47 113.4(5) . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C54 C49 C50 115.7(6) . . ?
C54 C49 C48 123.4(6) . . ?
C50 C49 C48 120.7(6) . . ?
C49 C50 C51 122.1(8) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C50 118.5(9) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
C53 C52 C51 120.0(9) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 121.3(10) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C49 C54 C53 122.0(8) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C1 N1 C18 118.0(4) . . ?
C1 N1 Cu1 128.7(4) . . ?
C18 N1 Cu1 113.0(3) . . ?
C16 N2 C17 117.3(4) . . ?
C16 N2 Cu1 130.5(4) . . ?
C17 N2 Cu1 111.8(3) . . ?
C5 N3 C6 117.4(5) . . ?
C12 N4 C11 117.2(5) . . ?
C20 N5 Cu1 108.7(3) . . ?
C20 N5 H5A 109.9 . . ?
Cu1 N5 H5A 109.9 . . ?
C20 N5 H5B 109.9 . . ?
Cu1 N5 H5B 109.9 . . ?
H5A N5 H5B 108.3 . . ?
C28 N6 C45 117.8(5) . . ?
C28 N6 Cu2 127.8(4) . . ?
C45 N6 Cu2 114.2(3) . . ?
C43 N7 C44 117.3(4) . . ?
C43 N7 Cu2 130.9(4) . . ?
C44 N7 Cu2 111.7(3) . . ?
C32 N8 C33 116.5(5) . . ?
C39 N9 C38 117.9(5) . . ?
C47 N10 Cu2 109.5(3) . . ?
C47 N10 H10A 109.8 . . ?
Cu2 N10 H10A 109.8 . . ?
C47 N10 H10B 109.8 . . ?
Cu2 N10 H10B 109.8 . . ?
H10A N10 H10B 108.2 . . ?
O9 N11 O7 121.1(7) . . ?
O9 N11 O8 121.3(7) . . ?
O7 N11 O8 117.6(7) . . ?
O10 N12 O12 122.8(7) . . ?
O10 N12 O11 121.9(7) . . ?
O12 N12 O11 115.3(7) . . ?
C19 O1 Cu1 115.4(3) . . ?
C46 O4 Cu2 116.0(3) . . ?
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 1.914(3) . ?
Cu1 N1 1.985(4) . ?
Cu1 N5 1.992(4) . ?
Cu1 N2 2.024(4) . ?
Cu1 O3 2.374(4) . ?
Cu2 O4 1.917(3) . ?
Cu2 N10 1.983(4) . ?
Cu2 N6 1.991(4) . ?
Cu2 N7 2.028(4) . ?
Cu2 O6 2.415(4) . ?
C1 N1 1.336(6) . ?
C1 C2 1.368(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(6) . ?
C3 H3 0.9300 . ?
C4 C18 1.395(7) . ?
C4 C5 1.446(7) . ?
C5 N3 1.326(7) . ?
C5 C12 1.432(7) . ?
C6 N3 1.341(6) . ?
C6 C7 1.415(9) . ?
C6 C11 1.423(8) . ?
C7 C8 1.361(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.342(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.422(8) . ?
C10 H10 0.9300 . ?
C11 N4 1.348(7) . ?
C12 N4 1.316(6) . ?
C12 C13 1.457(7) . ?
C13 C17 1.380(6) . ?
C13 C14 1.400(7) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9300 . ?
C16 N2 1.333(6) . ?
C16 H16 0.9300 . ?
C17 N2 1.372(6) . ?
C17 C18 1.448(6) . ?
C18 N1 1.353(6) . ?
C19 O2 1.229(6) . ?
C19 O1 1.279(6) . ?
C19 C20 1.524(7) . ?
C20 N5 1.465(6) . ?
C20 C21 1.512(7) . ?
C20 H20 0.9800 . ?
C21 C22 1.505(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.351(9) . ?
C22 C27 1.371(10) . ?
C23 C24 1.390(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.333(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N6 1.311(6) . ?
C28 C29 1.392(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.359(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.428(7) . ?
C30 H30 0.9300 . ?
C31 C45 1.369(7) . ?
C31 C32 1.457(8) . ?
C32 N8 1.318(7) . ?
C32 C39 1.437(8) . ?
C33 N8 1.355(7) . ?
C33 C34 1.406(9) . ?
C33 C38 1.431(9) . ?
C34 C35 1.355(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.365(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.387(8) . ?
C37 H37 0.9300 . ?
C38 N9 1.340(7) . ?
C39 N9 1.319(7) . ?
C39 C40 1.453(8) . ?
C40 C41 1.385(7) . ?
C40 C44 1.402(7) . ?
C41 C42 1.384(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(7) . ?
C42 H42 0.9300 . ?
C43 N7 1.326(6) . ?
C43 H43 0.9300 . ?
C44 N7 1.355(6) . ?
C44 C45 1.477(7) . ?
C45 N6 1.364(6) . ?
C46 O5 1.229(6) . ?
C46 O4 1.273(6) . ?
C46 C47 1.549(7) . ?
C47 N10 1.464(7) . ?
C47 C48 1.511(8) . ?
C47 H47 0.9800 . ?
C48 C49 1.498(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C54 1.357(9) . ?
C49 C50 1.377(9) . ?
C50 C51 1.395(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.344(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.326(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.364(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N11 O9 1.218(7) . ?
N11 O7 1.231(8) . ?
N11 O8 1.242(7) . ?
N12 O10 1.185(7) . ?
N12 O12 1.265(7) . ?
N12 O11 1.269(8) . ?
