#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:23:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179720 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/22/7002251.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_7002251
loop_
_publ_author_name
'López-Torres, Elena'
'Mendiola, M. Antonia'
_publ_section_title
;
 Structural diversity of benzil bis(benzoylhydrazone): Mononuclear,
 binuclear and trinuclear complexes
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7639
_journal_page_last               7647
_journal_paper_doi               10.1039/b908662e
_journal_year                    2009
_chemical_formula_moiety         'C84 H60 Cu3 N12 O6'
_chemical_formula_sum            'C84 H60 Cu3 N12 O6'
_chemical_formula_weight         1524.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.6550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7016(5)
_cell_length_b                   18.2981(6)
_cell_length_c                   25.5157(8)
_cell_measurement_reflns_used    8832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.37
_cell_volume                     7323.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1258
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            118416
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.8013
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.138
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         14433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0529
_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)+(0.0952P)²+4.9527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                9164
_reflns_number_total             14433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908662e.txt
_cod_data_source_block           el23
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7002251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.18019(3) 0.17780(3) 0.17273(2) 0.01408(15) Uani 1 1 d . . .
Cu2 Cu -0.08287(4) 0.22086(3) 0.06914(2) 0.01435(15) Uani 1 1 d . . .
Cu3 Cu -0.09594(4) 0.17513(3) 0.25363(2) 0.01451(15) Uani 1 1 d . . .
N1 N 0.3277(2) 0.2562(2) 0.14825(16) 0.0193(9) Uani 1 1 d . . .
N2 N 0.2390(2) 0.2593(2) 0.14254(15) 0.0170(9) Uani 1 1 d . . .
N3 N 0.0613(2) 0.2530(2) 0.10134(14) 0.0136(8) Uani 1 1 d . . .
N4 N 0.1004(2) 0.1850(2) 0.10895(15) 0.0154(9) Uani 1 1 d . . .
N5 N -0.1872(2) 0.3317(2) 0.02489(15) 0.0168(9) Uani 1 1 d . . .
N6 N -0.1589(2) 0.3046(2) 0.07296(15) 0.0150(9) Uani 1 1 d . . .
N7 N -0.1291(2) 0.2401(2) 0.17770(15) 0.0159(9) Uani 1 1 d . . .
N8 N -0.1282(2) 0.1892(2) 0.13634(15) 0.0154(9) Uani 1 1 d . . .
N9 N -0.1151(2) 0.2420(2) 0.35206(16) 0.0198(9) Uani 1 1 d . . .
N10 N -0.0583(2) 0.2373(2) 0.31189(15) 0.0171(9) Uani 1 1 d . . .
N11 N 0.0823(2) 0.2127(2) 0.24170(15) 0.0144(9) Uani 1 1 d . . .
N12 N 0.0283(2) 0.1522(2) 0.24508(15) 0.0139(8) Uani 1 1 d . . .
O1 O 0.2968(2) 0.15825(18) 0.20206(13) 0.0183(7) Uani 1 1 d . . .
O2 O -0.01043(19) 0.13841(17) 0.05673(12) 0.0160(7) Uani 1 1 d . . .
O3 O -0.0925(2) 0.24544(17) -0.00535(12) 0.0168(7) Uani 1 1 d . . .
O4 O -0.1405(2) 0.10354(17) 0.20252(12) 0.0159(7) Uani 1 1 d . . .
O5 O -0.2026(2) 0.17922(18) 0.29181(13) 0.0182(7) Uani 1 1 d . . .
O6 O 0.13505(19) 0.09137(17) 0.20382(13) 0.0159(7) Uani 1 1 d . . .
C1 C 0.3495(3) 0.2013(3) 0.17998(19) 0.0184(11) Uani 1 1 d . . .
C2 C 0.2040(3) 0.3127(3) 0.11497(17) 0.0140(10) Uani 1 1 d . . .
C3 C 0.1087(3) 0.3113(3) 0.10599(18) 0.0147(10) Uani 1 1 d . . .
C4 C 0.0599(3) 0.1316(3) 0.08247(17) 0.0133(10) Uani 1 1 d . . .
C5 C -0.1474(3) 0.2975(3) -0.01292(19) 0.0157(10) Uani 1 1 d . . .
C6 C -0.1854(3) 0.3356(3) 0.11502(19) 0.0159(10) Uani 1 1 d . . .
C7 C -0.1546(3) 0.3065(3) 0.16659(19) 0.0163(10) Uani 1 1 d . . .
C8 C -0.1409(3) 0.1210(3) 0.15442(19) 0.0174(11) Uani 1 1 d . . .
C9 C -0.1884(3) 0.2124(3) 0.3355(2) 0.0178(11) Uani 1 1 d . . .
C10 C 0.0172(3) 0.2669(3) 0.31944(19) 0.0170(10) Uani 1 1 d . . .
C11 C 0.0762(3) 0.2648(3) 0.27578(18) 0.0154(10) Uani 1 1 d . . .
C12 C 0.0640(3) 0.0919(3) 0.22619(18) 0.0153(10) Uani 1 1 d . . .
C13 C 0.4426(3) 0.1896(3) 0.1899(2) 0.0208(11) Uani 1 1 d . . .
C14 C 0.5018(3) 0.2246(3) 0.1595(2) 0.0308(13) Uani 1 1 d . . .
H14 H 0.4835 0.2566 0.1330 0.037 Uiso 1 1 calc R . .
C15 C 0.5883(4) 0.2117(3) 0.1689(3) 0.0368(15) Uani 1 1 d . . .
H15 H 0.6280 0.2349 0.1486 0.044 Uiso 1 1 calc R . .
C16 C 0.6156(3) 0.1639(3) 0.2087(2) 0.0329(14) Uani 1 1 d . . .
H16 H 0.6735 0.1550 0.2147 0.039 Uiso 1 1 calc R . .
C17 C 0.5581(3) 0.1300(3) 0.2389(2) 0.0295(13) Uani 1 1 d . . .
H17 H 0.5769 0.0988 0.2658 0.035 Uiso 1 1 calc R . .
C18 C 0.4720(3) 0.1420(3) 0.2295(2) 0.0216(11) Uani 1 1 d . . .
H18 H 0.4330 0.1180 0.2498 0.026 Uiso 1 1 calc R . .
C21 C 0.2535(3) 0.3702(3) 0.09000(19) 0.0162(10) Uani 1 1 d . . .
C22 C 0.3255(3) 0.4026(3) 0.1152(2) 0.0191(11) Uani 1 1 d . . .
H22 H 0.3418 0.3889 0.1493 0.023 Uiso 1 1 calc R . .
C23 C 0.3725(3) 0.4547(3) 0.0897(2) 0.0247(12) Uani 1 1 d . . .
H23 H 0.4197 0.4762 0.1070 0.030 Uiso 1 1 calc R . .
C24 C 0.3498(3) 0.4750(3) 0.0388(2) 0.0277(13) Uani 1 1 d . . .
H24 H 0.3828 0.5087 0.0216 0.033 Uiso 1 1 calc R . .
C25 C 0.2782(3) 0.4454(3) 0.0134(2) 0.0252(12) Uani 1 1 d . . .
H25 H 0.2623 0.4599 -0.0206 0.030 Uiso 1 1 calc R . .
C26 C 0.2299(3) 0.3935(3) 0.03915(19) 0.0206(11) Uani 1 1 d . . .
H26 H 0.1813 0.3741 0.0222 0.025 Uiso 1 1 calc R . .
C31 C 0.0652(3) 0.3830(3) 0.10056(18) 0.0147(10) Uani 1 1 d . . .
C32 C 0.0856(3) 0.4385(3) 0.1365(2) 0.0217(11) Uani 1 1 d . . .
H32 H 0.1269 0.4309 0.1632 0.026 Uiso 1 1 calc R . .
C33 C 0.0434(3) 0.5058(3) 0.1321(2) 0.0279(13) Uani 1 1 d . . .
H33 H 0.0568 0.5428 0.1560 0.033 Uiso 1 1 calc R . .
C34 C -0.0175(3) 0.5174(3) 0.0926(2) 0.0320(14) Uani 1 1 d . . .
H34 H -0.0460 0.5619 0.0901 0.038 Uiso 1 1 calc R . .
C35 C -0.0365(3) 0.4624(3) 0.0562(2) 0.0271(13) Uani 1 1 d . . .
H35 H -0.0778 0.4703 0.0295 0.033 Uiso 1 1 calc R . .
C36 C 0.0055(3) 0.3961(3) 0.0597(2) 0.0195(11) Uani 1 1 d . . .
H36 H -0.0062 0.3601 0.0346 0.023 Uiso 1 1 calc R . .
C41 C 0.1016(3) 0.0581(3) 0.08175(18) 0.0171(10) Uani 1 1 d . . .
C42 C 0.0519(3) -0.0018(3) 0.06413(18) 0.0170(10) Uani 1 1 d . . .
H42 H -0.0045 0.0055 0.0526 0.020 Uiso 1 1 calc R . .
C43 C 0.0859(3) -0.0711(3) 0.0638(2) 0.0225(11) Uani 1 1 d . . .
H43 H 0.0524 -0.1101 0.0519 0.027 Uiso 1 1 calc R . .
C44 C 0.1697(3) -0.0830(3) 0.0810(2) 0.0246(12) Uani 1 1 d . . .
H44 H 0.1919 -0.1301 0.0813 0.030 Uiso 1 1 calc R . .
C45 C 0.2206(3) -0.0248(3) 0.0978(2) 0.0237(12) Uani 1 1 d . . .
H45 H 0.2768 -0.0329 0.1094 0.028 Uiso 1 1 calc R . .
C46 C 0.1871(3) 0.0461(3) 0.09719(19) 0.0193(11) Uani 1 1 d . . .
H46 H 0.2218 0.0853 0.1071 0.023 Uiso 1 1 calc R . .
C51 C -0.1700(3) 0.3195(3) -0.06790(18) 0.0159(10) Uani 1 1 d . . .
C52 C -0.1381(3) 0.2804(3) -0.10942(19) 0.0179(11) Uani 1 1 d . . .
H52 H -0.1020 0.2409 -0.1026 0.021 Uiso 1 1 calc R . .
C53 C -0.1596(3) 0.2997(3) -0.1606(2) 0.0211(11) Uani 1 1 d . . .
H53 H -0.1380 0.2732 -0.1881 0.025 Uiso 1 1 calc R . .
C54 C -0.2136(3) 0.3590(3) -0.1712(2) 0.0240(12) Uani 1 1 d . . .
H54 H -0.2288 0.3718 -0.2057 0.029 Uiso 1 1 calc R . .
C55 C -0.2441(4) 0.3982(3) -0.1303(2) 0.0266(12) Uani 1 1 d . . .
H55 H -0.2793 0.4383 -0.1372 0.032 Uiso 1 1 calc R . .
C56 C -0.2231(3) 0.3790(3) -0.07904(19) 0.0223(11) Uani 1 1 d . . .
H56 H -0.2446 0.4059 -0.0517 0.027 Uiso 1 1 calc R . .
C61 C -0.2499(3) 0.3949(3) 0.11217(19) 0.0201(11) Uani 1 1 d . . .
C62 C -0.3299(3) 0.3799(3) 0.08730(19) 0.0246(12) Uani 1 1 d . . .
H62 H -0.3412 0.3336 0.0737 0.030 Uiso 1 1 calc R . .
C63 C -0.3921(4) 0.4337(4) 0.0829(2) 0.0370(16) Uani 1 1 d . . .
H63 H -0.4449 0.4235 0.0665 0.044 Uiso 1 1 calc R . .
C64 C -0.3751(4) 0.5022(4) 0.1028(2) 0.0411(17) Uani 1 1 d . . .
H64 H -0.4167 0.5383 0.0996 0.049 Uiso 1 1 calc R . .
C65 C -0.2969(4) 0.5183(3) 0.1276(2) 0.0361(15) Uani 1 1 d . . .
H65 H -0.2863 0.5648 0.1410 0.043 Uiso 1 1 calc R . .
C66 C -0.2347(4) 0.4647(3) 0.1323(2) 0.0281(13) Uani 1 1 d . . .
H66 H -0.1823 0.4754 0.1490 0.034 Uiso 1 1 calc R . .
C69 C 0.1436(4) 0.3007(4) 0.4456(2) 0.0410(17) Uani 1 1 d . . .
H69 H 0.1924 0.2825 0.4631 0.049 Uiso 1 1 calc R . .
C71 C -0.1626(3) 0.3529(3) 0.21438(19) 0.0173(10) Uani 1 1 d . . .
C72 C -0.2318(3) 0.3422(3) 0.2455(2) 0.0220(11) Uani 1 1 d . . .
H72 H -0.2718 0.3064 0.2365 0.026 Uiso 1 1 calc R . .
C73 C -0.2416(3) 0.3845(3) 0.2900(2) 0.0254(12) Uani 1 1 d . . .
H73 H -0.2881 0.3770 0.3107 0.030 Uiso 1 1 calc R . .
C74 C -0.1815(3) 0.4382(3) 0.3037(2) 0.0235(12) Uani 1 1 d . . .
H74 H -0.1882 0.4678 0.3328 0.028 Uiso 1 1 calc R . .
C75 C -0.1121(3) 0.4468(3) 0.2734(2) 0.0272(13) Uani 1 1 d . . .
H75 H -0.0709 0.4814 0.2831 0.033 Uiso 1 1 calc R . .
C76 C -0.1018(3) 0.4055(3) 0.2289(2) 0.0235(12) Uani 1 1 d . . .
H76 H -0.0547 0.4126 0.2087 0.028 Uiso 1 1 calc R . .
C81 C -0.1636(3) 0.0640(3) 0.11511(18) 0.0144(10) Uani 1 1 d . . .
C82 C -0.2115(3) 0.0792(3) 0.0692(2) 0.0258(12) Uani 1 1 d . . .
H82 H -0.2266 0.1272 0.0611 0.031 Uiso 1 1 calc R . .
C83 C -0.2367(4) 0.0232(3) 0.0359(2) 0.0304(13) Uani 1 1 d . . .
H83 H -0.2706 0.0334 0.0059 0.036 Uiso 1 1 calc R . .
C84 C -0.2121(4) -0.0478(3) 0.0466(2) 0.0267(13) Uani 1 1 d . . .
H84 H -0.2278 -0.0850 0.0233 0.032 Uiso 1 1 calc R . .
C85 C -0.1638(3) -0.0637(3) 0.0921(2) 0.0222(11) Uani 1 1 d . . .
H85 H -0.1469 -0.1115 0.0994 0.027 Uiso 1 1 calc R . .
C86 C -0.1412(3) -0.0082(3) 0.1267(2) 0.0184(11) Uani 1 1 d . . .
H86 H -0.1108 -0.0190 0.1578 0.022 Uiso 1 1 calc R . .
C91 C -0.2595(3) 0.2215(3) 0.3716(2) 0.0205(11) Uani 1 1 d . . .
C92 C -0.2456(3) 0.2446(3) 0.4231(2) 0.0263(12) Uani 1 1 d . . .
H92 H -0.1904 0.2543 0.4361 0.032 Uiso 1 1 calc R . .
C93 C -0.3140(4) 0.2534(3) 0.4555(2) 0.0301(13) Uani 1 1 d . . .
H93 H -0.3044 0.2688 0.4900 0.036 Uiso 1 1 calc R . .
C94 C -0.3961(4) 0.2390(3) 0.4362(3) 0.0361(15) Uani 1 1 d . . .
H94 H -0.4418 0.2449 0.4577 0.043 Uiso 1 1 calc R . .
C95 C -0.4102(4) 0.2159(3) 0.3849(3) 0.0368(15) Uani 1 1 d . . .
H95 H -0.4655 0.2061 0.3721 0.044 Uiso 1 1 calc R . .
C96 C -0.3426(3) 0.2071(3) 0.3523(2) 0.0314(13) Uani 1 1 d . . .
H96 H -0.3525 0.1917 0.3178 0.038 Uiso 1 1 calc R . .
C101 C 0.0456(3) 0.3006(3) 0.3709(2) 0.0210(11) Uani 1 1 d . . .
C102 C 0.1196(3) 0.2744(3) 0.3963(2) 0.0278(13) Uani 1 1 d . . .
H102 H 0.1527 0.2395 0.3803 0.033 Uiso 1 1 calc R . .
C103 C 0.0960(4) 0.3536(4) 0.4692(3) 0.051(2) Uani 1 1 d . . .
H103 H 0.1130 0.3713 0.5022 0.062 Uiso 1 1 calc R . .
C104 C 0.0241(4) 0.3799(4) 0.4442(3) 0.0487(19) Uani 1 1 d . . .
H104 H -0.0077 0.4158 0.4601 0.058 Uiso 1 1 calc R . .
C105 C -0.0023(4) 0.3535(3) 0.3948(2) 0.0316(14) Uani 1 1 d . . .
H105 H -0.0518 0.3714 0.3779 0.038 Uiso 1 1 calc R . .
C111 C 0.1346(3) 0.3281(3) 0.27130(19) 0.0168(10) Uani 1 1 d . . .
C112 C 0.2178(3) 0.3177(3) 0.25687(18) 0.0173(10) Uani 1 1 d . . .
H112 H 0.2378 0.2709 0.2506 0.021 Uiso 1 1 calc R . .
C113 C 0.2711(3) 0.3777(3) 0.25182(19) 0.0229(12) Uani 1 1 d . . .
H113 H 0.3267 0.3705 0.2420 0.027 Uiso 1 1 calc R . .
C114 C 0.2426(3) 0.4480(3) 0.2612(2) 0.0253(12) Uani 1 1 d . . .
H114 H 0.2784 0.4879 0.2571 0.030 Uiso 1 1 calc R . .
C115 C 0.1601(3) 0.4580(3) 0.2768(2) 0.0254(12) Uani 1 1 d . . .
H115 H 0.1404 0.5048 0.2835 0.031 Uiso 1 1 calc R . .
C116 C 0.1067(3) 0.3987(3) 0.2826(2) 0.0202(11) Uani 1 1 d . . .
H116 H 0.0519 0.4059 0.2940 0.024 Uiso 1 1 calc R . .
C121 C 0.0245(3) 0.0185(3) 0.23359(19) 0.0158(10) Uani 1 1 d . . .
C122 C 0.0489(3) -0.0371(3) 0.19975(19) 0.0166(10) Uani 1 1 d . . .
H122 H 0.0869 -0.0272 0.1738 0.020 Uiso 1 1 calc R . .
C123 C 0.0160(3) -0.1075(3) 0.2051(2) 0.0203(11) Uani 1 1 d . . .
H123 H 0.0316 -0.1443 0.1823 0.024 Uiso 1 1 calc R . .
C124 C -0.0396(3) -0.1225(3) 0.2440(2) 0.0229(12) Uani 1 1 d . . .
H124 H -0.0612 -0.1695 0.2477 0.027 Uiso 1 1 calc R . .
C125 C -0.0630(3) -0.0671(3) 0.2777(2) 0.0241(12) Uani 1 1 d . . .
H125 H -0.1003 -0.0772 0.3041 0.029 Uiso 1 1 calc R . .
C126 C -0.0314(3) 0.0032(3) 0.27257(19) 0.0199(11) Uani 1 1 d . . .
H126 H -0.0477 0.0400 0.2952 0.024 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
O6 Cu1 N2 173.07(15) . . ?
O6 Cu1 O1 92.74(13) . . ?
N2 Cu1 O1 80.74(15) . . ?
O6 Cu1 N4 99.23(15) . . ?
N2 Cu1 N4 85.31(16) . . ?
O1 Cu1 N4 148.06(15) . . ?
O6 Cu1 N11 70.43(13) . . ?
N2 Cu1 N11 114.11(15) . . ?
O1 Cu1 N11 111.85(13) . . ?
N4 Cu1 N11 100.07(14) . . ?
O2 Cu2 N6 173.38(15) . . ?
O2 Cu2 O3 92.30(13) . . ?
N6 Cu2 O3 81.23(15) . . ?
O2 Cu2 N8 98.74(15) . . ?
N6 Cu2 N8 86.64(16) . . ?
O3 Cu2 N8 154.02(15) . . ?
O2 Cu2 N3 72.46(13) . . ?
N6 Cu2 N3 110.74(14) . . ?
O3 Cu2 N3 107.48(13) . . ?
N8 Cu2 N3 98.28(14) . . ?
N10 Cu3 O4 171.84(15) . . ?
N10 Cu3 O5 80.52(15) . . ?
O4 Cu3 O5 93.94(13) . . ?
N10 Cu3 N12 86.72(16) . . ?
O4 Cu3 N12 96.15(14) . . ?
O5 Cu3 N12 155.03(15) . . ?
N10 Cu3 N7 112.90(15) . . ?
O4 Cu3 N7 74.09(13) . . ?
O5 Cu3 N7 103.32(14) . . ?
N12 Cu3 N7 101.40(15) . . ?
C1 N1 N2 108.8(4) . . ?
C2 N2 N1 118.6(4) . . ?
C2 N2 Cu1 126.4(3) . . ?
N1 N2 Cu1 114.9(3) . . ?
C3 N3 N4 118.1(4) . . ?
C3 N3 Cu2 138.0(3) . . ?
N4 N3 Cu2 103.1(3) . . ?
C4 N4 N3 112.7(4) . . ?
C4 N4 Cu1 128.8(3) . . ?
N3 N4 Cu1 115.1(3) . . ?
C5 N5 N6 109.5(4) . . ?
C6 N6 N5 118.4(4) . . ?
C6 N6 Cu2 127.3(3) . . ?
N5 N6 Cu2 114.3(3) . . ?
C7 N7 N8 117.8(4) . . ?
C7 N7 Cu3 135.6(3) . . ?
N8 N7 Cu3 106.1(3) . . ?
C8 N8 N7 110.4(4) . . ?
C8 N8 Cu2 129.4(3) . . ?
N7 N8 Cu2 118.2(3) . . ?
C9 N9 N10 108.5(4) . . ?
C10 N10 N9 118.2(4) . . ?
C10 N10 Cu3 126.6(3) . . ?
N9 N10 Cu3 114.7(3) . . ?
C11 N11 N12 118.4(4) . . ?
C11 N11 Cu1 137.3(3) . . ?
N12 N11 Cu1 103.8(3) . . ?
C12 N12 N11 111.3(4) . . ?
C12 N12 Cu3 129.3(3) . . ?
N11 N12 Cu3 115.8(3) . . ?
C1 O1 Cu1 109.0(3) . . ?
C4 O2 Cu2 120.0(3) . . ?
C5 O3 Cu2 109.6(3) . . ?
C8 O4 Cu3 117.5(3) . . ?
C9 O5 Cu3 109.3(3) . . ?
C12 O6 Cu1 121.7(3) . . ?
O1 C1 N1 125.3(4) . . ?
O1 C1 C13 118.9(4) . . ?
N1 C1 C13 115.8(4) . . ?
N2 C2 C21 123.3(4) . . ?
N2 C2 C3 117.3(4) . . ?
C21 C2 C3 119.3(4) . . ?
N3 C3 C31 117.3(4) . . ?
N3 C3 C2 126.0(4) . . ?
C31 C3 C2 116.7(4) . . ?
O2 C4 N4 125.2(4) . . ?
O2 C4 C41 117.0(4) . . ?
N4 C4 C41 117.8(4) . . ?
O3 C5 N5 124.8(4) . . ?
O3 C5 C51 118.0(4) . . ?
N5 C5 C51 117.2(4) . . ?
N6 C6 C7 118.2(4) . . ?
N6 C6 C61 121.5(4) . . ?
C7 C6 C61 120.1(4) . . ?
N7 C7 C6 127.7(4) . . ?
N7 C7 C71 112.8(4) . . ?
C6 C7 C71 119.0(4) . . ?
O4 C8 N8 124.8(4) . . ?
O4 C8 C81 117.9(4) . . ?
N8 C8 C81 117.1(4) . . ?
O5 C9 N9 125.8(4) . . ?
O5 C9 C91 119.1(4) . . ?
N9 C9 C91 115.0(4) . . ?
N10 C10 C11 118.1(4) . . ?
N10 C10 C101 122.0(4) . . ?
C11 C10 C101 119.9(4) . . ?
N11 C11 C10 126.3(4) . . ?
N11 C11 C111 117.1(4) . . ?
C10 C11 C111 116.6(4) . . ?
O6 C12 N12 123.8(4) . . ?
O6 C12 C121 115.2(4) . . ?
N12 C12 C121 120.8(4) . . ?
C14 C13 C18 118.9(5) . . ?
C14 C13 C1 121.0(5) . . ?
C18 C13 C1 120.1(5) . . ?
C15 C14 C13 119.9(5) . . ?
C14 C15 C16 119.9(5) . . ?
C17 C16 C15 120.6(5) . . ?
C16 C17 C18 119.9(5) . . ?
C17 C18 C13 120.9(5) . . ?
C26 C21 C22 117.9(4) . . ?
C26 C21 C2 119.8(4) . . ?
C22 C21 C2 122.3(4) . . ?
C23 C22 C21 120.7(5) . . ?
C24 C23 C22 120.3(5) . . ?
C23 C24 C25 120.4(5) . . ?
C24 C25 C26 119.5(5) . . ?
C25 C26 C21 121.1(5) . . ?
C36 C31 C32 119.6(4) . . ?
C36 C31 C3 120.9(4) . . ?
C32 C31 C3 119.5(4) . . ?
C31 C32 C33 119.6(5) . . ?
C34 C33 C32 120.4(5) . . ?
C33 C34 C35 119.8(5) . . ?
C36 C35 C34 120.4(5) . . ?
C35 C36 C31 120.1(5) . . ?
C46 C41 C42 118.6(4) . . ?
C46 C41 C4 123.5(4) . . ?
C42 C41 C4 117.9(4) . . ?
C43 C42 C41 120.7(5) . . ?
C42 C43 C44 120.4(5) . . ?
C43 C44 C45 120.1(5) . . ?
C44 C45 C46 119.8(5) . . ?
C41 C46 C45 120.2(5) . . ?
C52 C51 C56 118.7(4) . . ?
C52 C51 C5 120.1(4) . . ?
C56 C51 C5 121.2(4) . . ?
C53 C52 C51 120.6(5) . . ?
C52 C53 C54 120.1(5) . . ?
C55 C54 C53 119.3(5) . . ?
C54 C55 C56 120.8(5) . . ?
C55 C56 C51 120.5(5) . . ?
C66 C61 C62 118.6(5) . . ?
C66 C61 C6 123.2(5) . . ?
C62 C61 C6 118.3(5) . . ?
C63 C62 C61 120.6(5) . . ?
C64 C63 C62 119.6(6) . . ?
C63 C64 C65 121.0(5) . . ?
C64 C65 C66 119.6(6) . . ?
C65 C66 C61 120.6(6) . . ?
C103 C69 C102 120.7(6) . . ?
C72 C71 C76 119.3(5) . . ?
C72 C71 C7 119.0(4) . . ?
C76 C71 C7 121.7(4) . . ?
C71 C72 C73 120.7(5) . . ?
C72 C73 C74 119.7(5) . . ?
C75 C74 C73 119.0(5) . . ?
C74 C75 C76 121.8(5) . . ?
C75 C76 C71 119.5(5) . . ?
C82 C81 C86 119.3(4) . . ?
C82 C81 C8 122.3(4) . . ?
C86 C81 C8 118.3(4) . . ?
C83 C82 C81 120.0(5) . . ?
C82 C83 C84 120.5(5) . . ?
C83 C84 C85 120.0(5) . . ?
C86 C85 C84 119.6(5) . . ?
C85 C86 C81 120.5(5) . . ?
C92 C91 C96 119.6(5) . . ?
C92 C91 C9 122.1(5) . . ?
C96 C91 C9 118.4(5) . . ?
C91 C92 C93 120.3(5) . . ?
C94 C93 C92 119.8(6) . . ?
C93 C94 C95 120.0(5) . . ?
C94 C95 C96 120.5(6) . . ?
C95 C96 C91 119.7(6) . . ?
C105 C101 C102 119.8(5) . . ?
C105 C101 C10 121.8(5) . . ?
C102 C101 C10 118.3(5) . . ?
C69 C102 C101 119.4(5) . . ?
C104 C103 C69 120.0(6) . . ?
C103 C104 C105 120.5(6) . . ?
C101 C105 C104 119.6(6) . . ?
C112 C111 C116 119.2(4) . . ?
C112 C111 C11 120.4(4) . . ?
C116 C111 C11 120.3(4) . . ?
C111 C112 C113 119.7(5) . . ?
C114 C113 C112 121.1(5) . . ?
C115 C114 C113 119.0(5) . . ?
C116 C115 C114 120.5(5) . . ?
C115 C116 C111 120.4(5) . . ?
C126 C121 C122 119.9(4) . . ?
C126 C121 C12 123.5(4) . . ?
C122 C121 C12 116.6(4) . . ?
C123 C122 C121 119.8(5) . . ?
C124 C123 C122 120.2(5) . . ?
C123 C124 C125 119.6(5) . . ?
C126 C125 C124 120.8(5) . . ?
C121 C126 C125 119.7(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 O6 1.920(3) . ?
Cu1 N2 1.933(4) . ?
Cu1 O1 1.979(3) . ?
Cu1 N4 2.011(4) . ?
Cu1 N11 2.473(4) . ?
Cu2 O2 1.924(3) . ?
Cu2 N6 1.947(4) . ?
Cu2 O3 1.952(3) . ?
Cu2 N8 1.974(4) . ?
Cu2 N3 2.444(4) . ?
Cu3 N10 1.942(4) . ?
Cu3 O4 1.955(3) . ?
Cu3 O5 1.978(3) . ?
Cu3 N12 2.016(4) . ?
Cu3 N7 2.312(4) . ?
N1 C1 1.326(6) . ?
N1 N2 1.394(5) . ?
N2 C2 1.311(6) . ?
N3 C3 1.304(6) . ?
N3 N4 1.397(5) . ?
N4 C4 1.332(6) . ?
N5 C5 1.330(6) . ?
N5 N6 1.377(5) . ?
N6 C6 1.300(6) . ?
N7 C7 1.307(6) . ?
N7 N8 1.409(5) . ?
N8 C8 1.348(6) . ?
N9 C9 1.324(6) . ?
N9 N10 1.392(5) . ?
N10 C10 1.311(6) . ?
N11 C11 1.298(6) . ?
N11 N12 1.399(5) . ?
N12 C12 1.339(6) . ?
O1 C1 1.290(6) . ?
O2 C4 1.265(5) . ?
O3 C5 1.293(6) . ?
O4 C8 1.268(6) . ?
O5 C9 1.280(6) . ?
O6 C12 1.277(5) . ?
C1 C13 1.488(7) . ?
C2 C21 1.470(6) . ?
C2 C3 1.503(6) . ?
C3 C31 1.482(6) . ?
C4 C41 1.497(6) . ?
C5 C51 1.486(7) . ?
C6 C7 1.480(7) . ?
C6 C61 1.483(7) . ?
C7 C71 1.496(7) . ?
C8 C81 1.479(7) . ?
C9 C91 1.488(7) . ?
C10 C11 1.481(6) . ?
C10 C101 1.500(7) . ?
C11 C111 1.484(7) . ?
C12 C121 1.496(6) . ?
C13 C14 1.394(7) . ?
C13 C18 1.398(7) . ?
C14 C15 1.388(7) . ?
C15 C16 1.393(8) . ?
C16 C17 1.363(8) . ?
C17 C18 1.380(7) . ?
C21 C26 1.399(7) . ?
C21 C22 1.405(7) . ?
C22 C23 1.387(7) . ?
C23 C24 1.380(8) . ?
C24 C25 1.381(8) . ?
C25 C26 1.399(7) . ?
C31 C36 1.391(7) . ?
C31 C32 1.395(7) . ?
C32 C33 1.399(7) . ?
C33 C34 1.374(8) . ?
C34 C35 1.392(8) . ?
C35 C36 1.382(7) . ?
C41 C46 1.398(7) . ?
C41 C42 1.407(7) . ?
C42 C43 1.375(7) . ?
C43 C44 1.385(7) . ?
C44 C45 1.387(7) . ?
C45 C46 1.399(7) . ?
C51 C52 1.390(7) . ?
C51 C56 1.393(7) . ?
C52 C53 1.380(7) . ?
C53 C54 1.396(7) . ?
C54 C55 1.372(7) . ?
C55 C56 1.379(7) . ?
C61 C66 1.393(7) . ?
C61 C62 1.408(7) . ?
C62 C63 1.387(7) . ?
C63 C64 1.374(9) . ?
C64 C65 1.386(9) . ?
C65 C66 1.386(8) . ?
C69 C103 1.378(9) . ?
C69 C102 1.384(8) . ?
C71 C72 1.388(7) . ?
C71 C76 1.394(7) . ?
C72 C73 1.388(7) . ?
C73 C74 1.397(7) . ?
C74 C75 1.374(7) . ?
C75 C76 1.380(7) . ?
C81 C82 1.390(7) . ?
C81 C86 1.395(7) . ?
C82 C83 1.378(7) . ?
C83 C84 1.380(8) . ?
C84 C85 1.389(7) . ?
C85 C86 1.381(7) . ?
C91 C92 1.389(7) . ?
C91 C96 1.398(7) . ?
C92 C93 1.395(7) . ?
C93 C94 1.384(8) . ?
C94 C95 1.386(9) . ?
C95 C96 1.387(8) . ?
C101 C105 1.384(7) . ?
C101 C102 1.389(7) . ?
C103 C104 1.359(9) . ?
C104 C105 1.395(8) . ?
C111 C112 1.386(7) . ?
C111 C116 1.399(7) . ?
C112 C113 1.390(7) . ?
C113 C114 1.386(7) . ?
C114 C115 1.386(7) . ?
C115 C116 1.381(7) . ?
C121 C126 1.385(7) . ?
C121 C122 1.399(7) . ?
C122 C123 1.396(7) . ?
C123 C124 1.380(7) . ?
C124 C125 1.391(7) . ?
C125 C126 1.387(7) . ?
