#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007087.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_7007087
loop_
_publ_author_name
'Clegg, Jack K.'
'Lindoy, Leonard F.'
'McMurtrie, John C.'
'Schilter, David'
_publ_section_title
;
 Extended three-dimensional supramolecular architectures derived from
 trinuclear (bis-beta-diketonato)copper(II) metallocycles.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3114
_journal_page_last               3121
_journal_paper_doi               10.1039/b517274h
_journal_year                    2006
_chemical_formula_moiety         'C62 H64 Cu3 N2 O13, 2.75(C4 H8 O)'
_chemical_formula_sum            'C73 H86 Cu3 N2 O15.75'
_chemical_formula_weight         1434.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.600(2)
_cell_angle_beta                 103.553(2)
_cell_angle_gamma                101.522(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0084(18)
_cell_length_b                   15.8591(18)
_cell_length_c                   17.910(2)
_cell_measurement_reflns_used    15099
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      2.252
_cell_volume                     3621.0(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35294
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.19
_diffrn_standards_number         376
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.599
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.183
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         16536
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.511
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0653
_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)+(0.1326P)²+8.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                13036
_reflns_number_total             16536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517274h.txt
_cod_data_source_block           lj41sad
_cod_original_cell_volume        3621.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007087
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 0.84217(5) 0.58824(5) 0.08339(4) 0.02181(18) Uani 1 1 d . . .
Cu2 Cu 1.24098(5) 0.51083(5) 0.61236(4) 0.0299(2) Uani 1 1 d . A .
Cu3 Cu 1.12797(5) 0.01738(5) -0.02328(4) 0.02582(19) Uani 1 1 d . . .
N1 N 0.7023(3) 0.4779(4) 0.0653(3) 0.0274(10) Uani 1 1 d . . .
N2 N 0.2761(4) 0.1322(4) 0.0062(3) 0.0295(10) Uani 1 1 d . . .
O1 O 0.8042(3) 0.7010(3) 0.1353(3) 0.0290(8) Uani 1 1 d . . .
O2 O 0.9088(3) 0.5972(3) 0.1941(2) 0.0252(8) Uani 1 1 d . . .
O3 O 1.1685(3) 0.5500(3) 0.5356(3) 0.0347(10) Uani 1 1 d . A .
O4 O 1.2184(4) 0.5966(4) 0.7104(3) 0.0441(12) Uani 1 1 d . . .
O5 O 1.3068(4) 0.4642(4) 0.6868(3) 0.0423(11) Uani 1 1 d . . .
O6 O 1.2418(3) 0.4087(3) 0.5106(3) 0.0334(9) Uani 1 1 d . . .
O7 O 1.1463(3) 0.0769(3) 0.0987(3) 0.0281(8) Uani 1 1 d . . .
O8 O 1.1851(3) -0.0796(3) -0.0153(3) 0.0317(9) Uani 1 1 d . . .
O9 O 1.0961(3) -0.0527(3) -0.1468(3) 0.0334(9) Uani 1 1 d . . .
O10 O 1.0565(3) 0.1032(3) -0.0351(2) 0.0265(8) Uani 1 1 d . . .
O11 O 0.8942(3) 0.4865(3) 0.0349(2) 0.0257(8) Uani 1 1 d . . .
O12 O 0.7943(3) 0.5914(3) -0.0253(3) 0.0288(8) Uani 1 1 d . B .
C1 C 0.7884(6) 0.8884(6) 0.3299(6) 0.0517(18) Uani 1 1 d . . .
H1A H 0.7599 0.9400 0.3356 0.078 Uiso 1 1 calc R . .
H1B H 0.8570 0.9164 0.3662 0.078 Uiso 1 1 calc R . .
H1C H 0.7542 0.8447 0.3481 0.078 Uiso 1 1 calc R . .
C2 C 0.7793(5) 0.8325(5) 0.2365(4) 0.0382(14) Uani 1 1 d . . .
H2A H 0.7097 0.8068 0.2010 0.046 Uiso 1 1 calc R . .
H2B H 0.8119 0.8785 0.2189 0.046 Uiso 1 1 calc R . .
C3 C 0.8197(4) 0.7496(4) 0.2150(4) 0.0269(11) Uani 1 1 d . . .
C4 C 0.8691(4) 0.7308(4) 0.2804(4) 0.0282(11) Uani 1 1 d . . .
H4 H 0.8755 0.7712 0.3380 0.034 Uiso 1 1 calc R . .
C5 C 0.9098(4) 0.6561(4) 0.2665(3) 0.0235(10) Uani 1 1 d . . .
C6 C 0.9608(4) 0.6429(4) 0.3418(3) 0.0237(10) Uani 1 1 d . . .
C7 C 0.9396(4) 0.6736(4) 0.4176(4) 0.0293(12) Uani 1 1 d . . .
H7 H 0.8915 0.7042 0.4227 0.035 Uiso 1 1 calc R . .
C8 C 0.9886(5) 0.6596(4) 0.4861(4) 0.0316(12) Uani 1 1 d . . .
H8 H 0.9727 0.6798 0.5372 0.038 Uiso 1 1 calc R . .
C9 C 1.0600(4) 0.6165(4) 0.4802(3) 0.0281(11) Uani 1 1 d . A .
C10 C 1.0806(5) 0.5845(4) 0.4038(4) 0.0323(13) Uani 1 1 d . . .
H10 H 1.1285 0.5537 0.3988 0.039 Uiso 1 1 calc R . .
C11 C 1.0316(4) 0.5975(4) 0.3355(4) 0.0294(12) Uani 1 1 d . . .
H11 H 1.0462 0.5754 0.2838 0.035 Uiso 1 1 calc R . .
C12 C 1.1160(5) 0.6027(4) 0.5537(3) 0.0313(12) Uani 1 1 d D . .
C13A C 1.1250(10) 0.6632(10) 0.6359(6) 0.0360(10) Uiso 0.50 1 d PD A 1
H13A H 1.0943 0.7113 0.6436 0.043 Uiso 0.50 1 calc PR A 1
C14A C 1.1764(10) 0.6583(10) 0.7089(7) 0.0360(10) Uiso 0.50 1 d PD A 1
C15A C 1.1665(9) 0.7217(9) 0.7926(8) 0.0360(10) Uiso 0.50 1 d PD A 1
H15A H 1.2195 0.7281 0.8414 0.043 Uiso 0.50 1 calc PR A 1
H15B H 1.1731 0.7869 0.7968 0.043 Uiso 0.50 1 calc PR A 1
C16A C 1.0717(9) 0.6819(10) 0.7993(9) 0.0360(10) Uiso 0.50 1 d PD A 1
H16A H 1.0688 0.7241 0.8548 0.054 Uiso 0.50 1 calc PR A 1
H16B H 1.0648 0.6172 0.7948 0.054 Uiso 0.50 1 calc PR A 1
H16C H 1.0191 0.6781 0.7525 0.054 Uiso 0.50 1 calc PR A 1
C13B C 1.0930(10) 0.6318(10) 0.6315(7) 0.0360(10) Uiso 0.50 1 d PD A 2
H13B H 1.0410 0.6575 0.6333 0.043 Uiso 0.50 1 calc PR A 2
C14B C 1.1420(10) 0.6250(10) 0.7051(7) 0.0360(10) Uiso 0.50 1 d PD A 2
C15B C 1.1162(9) 0.6594(9) 0.7862(8) 0.0360(10) Uiso 0.50 1 d PD A 2
H15C H 1.1027 0.6050 0.8007 0.043 Uiso 0.50 1 calc PR A 2
H15D H 1.1740 0.7109 0.8337 0.043 Uiso 0.50 1 calc PR A 2
C16B C 1.0322(9) 0.6971(10) 0.7845(9) 0.0360(10) Uiso 0.50 1 d PD A 2
H16D H 1.0236 0.7174 0.8406 0.054 Uiso 0.50 1 calc PR A 2
H16E H 0.9733 0.6462 0.7398 0.054 Uiso 0.50 1 calc PR A 2
H16F H 1.0448 0.7524 0.7720 0.054 Uiso 0.50 1 calc PR A 2
C17 C 1.4842(7) 0.4397(8) 0.7820(6) 0.071(3) Uani 1 1 d . A .
H17A H 1.5179 0.4263 0.8279 0.107 Uiso 1 1 calc R . .
H17B H 1.4809 0.5054 0.8071 0.107 Uiso 1 1 calc R . .
H17C H 1.5196 0.4338 0.7416 0.107 Uiso 1 1 calc R . .
C18 C 1.3832(6) 0.3686(6) 0.7347(5) 0.0503(19) Uani 1 1 d . . .
H18A H 1.3476 0.3739 0.7755 0.060 Uiso 1 1 calc R A .
H18B H 1.3865 0.3021 0.7101 0.060 Uiso 1 1 calc R . .
C19 C 1.3294(5) 0.3879(5) 0.6628(4) 0.0403(15) Uani 1 1 d . A .
C20 C 1.3119(5) 0.3231(5) 0.5777(4) 0.0385(15) Uani 1 1 d . . .
H20 H 1.3296 0.2665 0.5676 0.046 Uiso 1 1 calc R A .
C21 C 1.2697(4) 0.3365(4) 0.5062(4) 0.0293(12) Uani 1 1 d . A .
C22 C 1.2537(4) 0.2638(4) 0.4174(4) 0.0277(11) Uani 1 1 d . . .
C23 C 1.2964(5) 0.1912(5) 0.4010(4) 0.0349(13) Uani 1 1 d . A .
H23 H 1.3382 0.1873 0.4476 0.042 Uiso 1 1 calc R . .
C24 C 1.2777(5) 0.1243(5) 0.3165(4) 0.0340(13) Uani 1 1 d . . .
H24 H 1.3066 0.0747 0.3063 0.041 Uiso 1 1 calc R A .
C25 C 1.2176(4) 0.1287(4) 0.2469(4) 0.0274(11) Uani 1 1 d . A .
C26 C 1.1756(4) 0.2018(4) 0.2635(4) 0.0315(12) Uani 1 1 d . . .
H26 H 1.1341 0.2058 0.2169 0.038 Uiso 1 1 calc R A .
C27 C 1.1935(5) 0.2682(5) 0.3468(4) 0.0327(13) Uani 1 1 d . A .
H27 H 1.1646 0.3178 0.3568 0.039 Uiso 1 1 calc R . .
C28 C 1.1980(4) 0.0597(4) 0.1546(4) 0.0268(11) Uani 1 1 d . . .
C29 C 1.2377(5) -0.0152(4) 0.1368(4) 0.0336(13) Uani 1 1 d . A .
H29 H 1.2740 -0.0219 0.1842 0.040 Uiso 1 1 calc R . .
C30 C 1.2276(4) -0.0805(4) 0.0548(4) 0.0307(12) Uani 1 1 d . . .
C31 C 1.2734(5) -0.1597(5) 0.0453(5) 0.0430(16) Uani 1 1 d . A .
H31A H 1.2612 -0.1868 0.0847 0.052 Uiso 1 1 calc R . .
H31B H 1.2429 -0.2124 -0.0144 0.052 Uiso 1 1 calc R . .
C32 C 1.3795(8) -0.1225(8) 0.0650(8) 0.075(3) Uani 1 1 d . . .
H32A H 1.4069 -0.1750 0.0587 0.112 Uiso 1 1 calc R A .
H32B H 1.4099 -0.0709 0.1243 0.112 Uiso 1 1 calc R . .
H32C H 1.3917 -0.0970 0.0251 0.112 Uiso 1 1 calc R . .
C33 C 0.9792(5) -0.0843(5) -0.3673(4) 0.0417(15) Uani 1 1 d . . .
H33A H 0.9806 -0.1293 -0.4225 0.063 Uiso 1 1 calc R . .
H33B H 1.0033 -0.0180 -0.3590 0.063 Uiso 1 1 calc R . .
H33C H 0.9125 -0.0982 -0.3674 0.063 Uiso 1 1 calc R . .
C34 C 1.0432(5) -0.0957(5) -0.2942(4) 0.0389(14) Uani 1 1 d . . .
H34A H 1.0187 -0.1635 -0.3050 0.047 Uiso 1 1 calc R . .
H34B H 1.1093 -0.0844 -0.2972 0.047 Uiso 1 1 calc R . .
C35 C 1.0512(4) -0.0311(4) -0.2029(4) 0.0305(12) Uani 1 1 d . . .
C36 C 1.0139(4) 0.0447(4) -0.1865(4) 0.0292(12) Uani 1 1 d . . .
H36 H 0.9823 0.0539 -0.2340 0.035 Uiso 1 1 calc R . .
C37 C 1.0198(4) 0.1088(4) -0.1039(4) 0.0248(11) Uani 1 1 d . . .
C38 C 0.9829(4) 0.1923(4) -0.0929(3) 0.0237(10) Uani 1 1 d . . .
C39 C 0.9542(5) 0.2188(5) -0.1582(4) 0.0319(12) Uani 1 1 d . . .
H39 H 0.9571 0.1823 -0.2133 0.038 Uiso 1 1 calc R . .
C40 C 0.9212(5) 0.2978(4) -0.1441(4) 0.0309(12) Uani 1 1 d . . .
H40 H 0.9018 0.3144 -0.1895 0.037 Uiso 1 1 calc R . .
C41 C 0.9165(4) 0.3527(4) -0.0635(3) 0.0232(10) Uani 1 1 d . . .
C42 C 0.9473(4) 0.3273(4) 0.0020(4) 0.0281(11) Uani 1 1 d . . .
H42 H 0.9461 0.3648 0.0576 0.034 Uiso 1 1 calc R . .
C43 C 0.9797(4) 0.2483(4) -0.0120(4) 0.0281(11) Uani 1 1 d . . .
H43 H 0.9998 0.2323 0.0337 0.034 Uiso 1 1 calc R . .
C44 C 0.8801(4) 0.4372(4) -0.0438(3) 0.0236(10) Uani 1 1 d . . .
C45 C 0.8333(5) 0.4565(5) -0.1099(4) 0.0328(13) Uani 1 1 d . B .
H45 H 0.8261 0.4150 -0.1674 0.039 Uiso 1 1 calc R . .
C46 C 0.7966(5) 0.5340(5) -0.0959(4) 0.0351(13) Uani 1 1 d D . .
C47A C 0.7408(9) 0.5356(10) -0.1778(8) 0.0464(17) Uiso 0.55 1 d PD B 1
H47A H 0.7189 0.4709 -0.2274 0.056 Uiso 0.55 1 calc PR B 1
H47B H 0.6834 0.5553 -0.1716 0.056 Uiso 0.55 1 calc PR B 1
C48A C 0.8095(10) 0.6077(10) -0.1911(9) 0.0464(17) Uiso 0.55 1 d PD B 1
H48A H 0.7763 0.6117 -0.2432 0.070 Uiso 0.55 1 calc PR B 1
H48B H 0.8657 0.5870 -0.1977 0.070 Uiso 0.55 1 calc PR B 1
H48C H 0.8311 0.6713 -0.1413 0.070 Uiso 0.55 1 calc PR B 1
C47B C 0.7699(14) 0.5702(12) -0.1632(9) 0.0464(17) Uiso 0.45 1 d PD B 2
H47C H 0.7016 0.5683 -0.1737 0.056 Uiso 0.45 1 calc PR B 2
H47D H 0.8099 0.6388 -0.1373 0.056 Uiso 0.45 1 calc PR B 2
C48B C 0.7802(13) 0.5190(12) -0.2496(9) 0.0464(17) Uiso 0.45 1 d PD B 2
H48D H 0.7619 0.5512 -0.2849 0.070 Uiso 0.45 1 calc PR B 2
H48E H 0.7378 0.4518 -0.2786 0.070 Uiso 0.45 1 calc PR B 2
H48F H 0.8476 0.5209 -0.2413 0.070 Uiso 0.45 1 calc PR B 2
C49 C 0.7043(4) 0.4316(5) 0.1140(4) 0.0331(13) Uani 1 1 d . . .
H49 H 0.7638 0.4472 0.1574 0.040 Uiso 1 1 calc R . .
C50 C 0.6238(4) 0.3620(5) 0.1043(4) 0.0326(13) Uani 1 1 d . . .
H50 H 0.6290 0.3308 0.1404 0.039 Uiso 1 1 calc R . .
C51 C 0.5359(4) 0.3382(4) 0.0416(3) 0.0238(10) Uani 1 1 d . . .
C52 C 0.5343(4) 0.3855(5) -0.0099(4) 0.0352(14) Uani 1 1 d . . .
H52 H 0.4761 0.3713 -0.0542 0.042 Uiso 1 1 calc R . .
C53 C 0.6184(4) 0.4536(5) 0.0040(4) 0.0358(14) Uani 1 1 d . . .
H53 H 0.6160 0.4845 -0.0321 0.043 Uiso 1 1 calc R . .
C54 C 0.4468(4) 0.2674(4) 0.0307(4) 0.0247(10) Uani 1 1 d . . .
C55 C 0.4496(5) 0.1915(5) 0.0512(6) 0.0451(18) Uani 1 1 d . . .
H55 H 0.5099 0.1841 0.0738 0.054 Uiso 1 1 calc R . .
C56 C 0.3635(5) 0.1265(5) 0.0382(6) 0.0455(17) Uani 1 1 d . . .
H56 H 0.3668 0.0754 0.0529 0.055 Uiso 1 1 calc R . .
C57 C 0.2743(4) 0.2088(5) -0.0075(4) 0.0336(13) Uani 1 1 d . . .
H57 H 0.2134 0.2175 -0.0253 0.040 Uiso 1 1 calc R . .
C58 C 0.3567(4) 0.2765(5) 0.0030(4) 0.0346(13) Uani 1 1 d . . .
H58 H 0.3513 0.3292 -0.0088 0.042 Uiso 1 1 calc R . .
O1T O 1.4040(5) 0.6113(5) 0.6392(4) 0.0678(17) Uani 1 1 d . . .
C1T C 1.4666(7) 0.6614(8) 0.7273(7) 0.074(3) Uani 1 1 d . A .
H1T1 H 1.4585 0.6193 0.7558 0.089 Uiso 1 1 calc R . .
H1T2 H 1.4508 0.7199 0.7583 0.089 Uiso 1 1 calc R . .
C2T C 1.5647(10) 0.6878(14) 0.7289(10) 0.130(7) Uani 1 1 d . . .
H2T1 H 1.6106 0.6905 0.7801 0.156 Uiso 1 1 calc R A .
H2T2 H 1.5839 0.7508 0.7281 0.156 Uiso 1 1 calc R . .
C3T C 1.5596(11) 0.6055(16) 0.6459(13) 0.157(9) Uani 1 1 d . A .
H3T1 H 1.6000 0.6307 0.6178 0.188 Uiso 1 1 calc R . .
H3T2 H 1.5837 0.5571 0.6586 0.188 Uiso 1 1 calc R . .
C4T C 1.4627(9) 0.5637(10) 0.5920(9) 0.089(3) Uani 1 1 d . A .
H4T1 H 1.4409 0.4937 0.5751 0.106 Uiso 1 1 calc R . .
H4T2 H 1.4552 0.5721 0.5392 0.106 Uiso 1 1 calc R . .
O2T O 0.7263(10) 0.0575(10) 0.4656(7) 0.0793(17) Uiso 0.60 1 d PD C 1
C6T C 0.7897(13) 0.0538(13) 0.5965(9) 0.0793(17) Uiso 0.60 1 d PD C 1
H6T1 H 0.8286 0.0114 0.6016 0.095 Uiso 0.60 1 calc PR C 1
H6T2 H 0.7641 0.0714 0.6446 0.095 Uiso 0.60 1 calc PR C 1
C5T C 0.7103(11) 0.0051(11) 0.5135(10) 0.0793(17) Uiso 0.60 1 d PD C 1
H5T1 H 0.7088 -0.0621 0.4815 0.095 Uiso 0.60 1 calc PR C 1
H5T2 H 0.6476 0.0036 0.5226 0.095 Uiso 0.60 1 calc PR C 1
C7T C 0.8489(12) 0.1407(12) 0.5981(9) 0.0793(17) Uiso 0.60 1 d PD C 1
H7T1 H 0.9187 0.1519 0.6244 0.095 Uiso 0.60 1 calc PR C 1
H7T2 H 0.8329 0.1981 0.6316 0.095 Uiso 0.60 1 calc PR C 1
C8T C 0.8249(13) 0.1218(16) 0.5069(12) 0.0793(17) Uiso 0.60 1 d PD C 1
H8T1 H 0.8301 0.1825 0.5018 0.095 Uiso 0.60 1 calc PR C 1
H8T2 H 0.8687 0.0911 0.4811 0.095 Uiso 0.60 1 calc PR C 1
O7T O 0.7169(13) 0.0817(15) 0.4844(12) 0.0793(17) Uiso 0.40 1 d PD D 2
C26T C 0.8714(12) 0.096(2) 0.5634(18) 0.0793(17) Uiso 0.40 1 d PD D 2
H26A H 0.9156 0.0668 0.5366 0.095 Uiso 0.40 1 calc PR D 2
H26B H 0.9105 0.1483 0.6217 0.095 Uiso 0.40 1 calc PR D 2
C28T C 0.7057(13) 0.030(2) 0.5329(19) 0.0793(17) Uiso 0.40 1 d PD D 2
H28A H 0.6582 -0.0352 0.4956 0.095 Uiso 0.40 1 calc PR D 2
H28B H 0.6828 0.0646 0.5799 0.095 Uiso 0.40 1 calc PR D 2
C25T C 0.8026(16) 0.024(2) 0.5687(19) 0.0793(17) Uiso 0.40 1 d PD D 2
H25A H 0.8159 0.0366 0.6294 0.095 Uiso 0.40 1 calc PR D 2
H25B H 0.8056 -0.0406 0.5352 0.095 Uiso 0.40 1 calc PR D 2
C27T C 0.8172(16) 0.133(2) 0.510(2) 0.0793(17) Uiso 0.40 1 d PD D 2
H27A H 0.8301 0.2033 0.5443 0.095 Uiso 0.40 1 calc PR D 2
H27B H 0.8369 0.1229 0.4593 0.095 Uiso 0.40 1 calc PR D 2
O3T O 0.6178(7) 0.1410(7) 0.1775(6) 0.0699(14) Uiso 0.75 1 d P . .
C9T C 0.6223(10) 0.1435(11) 0.2584(9) 0.0699(14) Uiso 0.75 1 d P . .
H9T1 H 0.5569 0.1155 0.2579 0.084 Uiso 0.75 1 calc PR . .
H9T2 H 0.6509 0.2107 0.3049 0.084 Uiso 0.75 1 calc PR . .
C10T C 0.6869(10) 0.0829(10) 0.2717(9) 0.0699(14) Uiso 0.75 1 d P . .
H10A H 0.7563 0.1220 0.2970 0.084 Uiso 0.75 1 calc PR . .
H10B H 0.6710 0.0546 0.3094 0.084 Uiso 0.75 1 calc PR . .
C11T C 0.6634(11) 0.0091(10) 0.1854(9) 0.0699(14) Uiso 0.75 1 d P . .
H11A H 0.6095 -0.0483 0.1712 0.084 Uiso 0.75 1 calc PR . .
H11B H 0.7203 -0.0107 0.1770 0.084 Uiso 0.75 1 calc PR . .
C12T C 0.6333(11) 0.0608(10) 0.1308(9) 0.0699(14) Uiso 0.75 1 d P . .
H12A H 0.6850 0.0770 0.1081 0.084 Uiso 0.75 1 calc PR . .
H12B H 0.5735 0.0171 0.0812 0.084 Uiso 0.75 1 calc PR . .
O4T O 0.6160(8) 0.0806(7) 0.7045(8) 0.0588(17) Uiso 0.50 1 d PD . .
C13T C 0.5157(9) 0.0693(10) 0.6802(11) 0.0588(17) Uiso 0.50 1 d PD . .
H13C H 0.4816 0.0205 0.6945 0.071 Uiso 0.50 1 calc PR . .
H13D H 0.4882 0.0463 0.6172 0.071 Uiso 0.50 1 calc PR . .
C14T C 0.5021(10) 0.1596(12) 0.7248(12) 0.0588(17) Uiso 0.50 1 d PD . .
H14A H 0.4684 0.1563 0.7655 0.071 Uiso 0.50 1 calc PR . .
H14B H 0.4629 0.1767 0.6835 0.071 Uiso 0.50 1 calc PR . .
C15T C 0.6013(11) 0.2330(9) 0.7725(11) 0.0588(17) Uiso 0.50 1 d PD . .
H15E H 0.6042 0.2916 0.7643 0.071 Uiso 0.50 1 calc PR . .
H15F H 0.6212 0.2514 0.8349 0.071 Uiso 0.50 1 calc PR . .
C16T C 0.6627(9) 0.1813(9) 0.7324(11) 0.0588(17) Uiso 0.50 1 d PD . .
H16G H 0.6678 0.1928 0.6827 0.071 Uiso 0.50 1 calc PR . .
H16H H 0.7286 0.2035 0.7746 0.071 Uiso 0.50 1 calc PR . .
O5T O 0.5047(14) 0.2267(14) 0.5571(13) 0.050(2) Uiso 0.25 1 d PD E 1
C17T C 0.552(2) 0.3215(12) 0.5682(18) 0.050(2) Uiso 0.25 1 d PD E 1
C18T C 0.6350(16) 0.3101(15) 0.5364(17) 0.050(2) Uiso 0.25 1 d PD E 1
C19T C 0.587(2) 0.2133(16) 0.4589(15) 0.050(2) Uiso 0.25 1 d PD E 1
C20T C 0.5266(18) 0.1589(11) 0.4910(16) 0.050(2) Uiso 0.25 1 d PD E 1
O6T O 0.5635(14) 0.3104(14) 0.5868(12) 0.050(2) Uiso 0.25 1 d PD F 2
C21T C 0.6580(15) 0.3369(17) 0.5806(14) 0.050(2) Uiso 0.25 1 d PD F 2
C22T C 0.6501(17) 0.2758(16) 0.4921(15) 0.050(2) Uiso 0.25 1 d PD F 2
C23T C 0.5627(19) 0.1913(16) 0.4609(14) 0.050(2) Uiso 0.25 1 d PD F 2
C24T C 0.519(2) 0.2109(16) 0.5299(17) 0.050(2) Uiso 0.25 1 d PD F 2
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
O11 Cu1 O12 92.64(16) . . ?
O11 Cu1 O2 86.18(16) . . ?
O12 Cu1 O2 171.30(18) . . ?
O11 Cu1 O1 173.39(18) . . ?
O12 Cu1 O1 87.46(17) . . ?
O2 Cu1 O1 92.73(16) . . ?
O11 Cu1 N1 91.19(17) . . ?
O12 Cu1 N1 96.34(17) . . ?
O2 Cu1 N1 92.30(17) . . ?
O1 Cu1 N1 95.37(18) . . ?
O4 Cu2 O3 93.49(19) . . ?
O4 Cu2 O6 169.6(2) . . ?
O3 Cu2 O6 86.09(18) . . ?
O4 Cu2 O5 87.2(2) . . ?
O3 Cu2 O5 176.3(2) . . ?
O6 Cu2 O5 92.63(19) . . ?
O4 Cu2 O1T 98.2(2) . . ?
O3 Cu2 O1T 97.9(2) . . ?
O6 Cu2 O1T 92.2(2) . . ?
O5 Cu2 O1T 85.5(2) . . ?
O10 Cu3 O8 173.35(18) . . ?
O10 Cu3 O9 92.34(17) . . ?
O8 Cu3 O9 86.36(18) . . ?
O10 Cu3 O7 87.66(17) . . ?
O8 Cu3 O7 92.89(17) . . ?
O9 Cu3 O7 173.40(18) . . ?
O10 Cu3 N2 91.46(17) . 1_655 ?
O8 Cu3 N2 95.18(18) . 1_655 ?
O9 Cu3 N2 97.48(19) . 1_655 ?
O7 Cu3 N2 89.11(18) . 1_655 ?
C53 N1 C49 117.0(5) . . ?
C53 N1 Cu1 122.5(4) . . ?
C49 N1 Cu1 120.5(4) . . ?
C57 N2 C56 116.7(5) . . ?
C57 N2 Cu3 119.3(4) . 1_455 ?
C56 N2 Cu3 124.0(4) . 1_455 ?
C3 O1 Cu1 126.4(3) . . ?
C5 O2 Cu1 125.9(3) . . ?
C12 O3 Cu2 125.4(4) . . ?
C14A O4 Cu2 123.5(6) . . ?
C14B O4 Cu2 123.5(6) . . ?
C19 O5 Cu2 126.0(4) . . ?
C21 O6 Cu2 126.7(4) . . ?
C28 O7 Cu3 125.0(4) . . ?
C30 O8 Cu3 125.0(4) . . ?
C35 O9 Cu3 125.9(4) . . ?
C37 O10 Cu3 126.3(4) . . ?
C44 O11 Cu1 126.7(3) . . ?
C46 O12 Cu1 125.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 117.2(6) . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
O1 C3 C4 124.9(5) . . ?
O1 C3 C2 114.8(5) . . ?
C4 C3 C2 120.3(5) . . ?
C3 C4 C5 124.2(5) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
O2 C5 C4 125.6(5) . . ?
O2 C5 C6 115.1(5) . . ?
C4 C5 C6 119.4(5) . . ?
C7 C6 C11 118.8(5) . . ?
C7 C6 C5 122.2(5) . . ?
C11 C6 C5 119.0(5) . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 C12 121.9(5) . . ?
C10 C9 C12 118.8(5) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
O3 C12 C13A 124.0(7) . . ?
O3 C12 C13B 124.0(7) . . ?
O3 C12 C9 115.3(5) . . ?
C13A C12 C9 118.8(7) . . ?
C13B C12 C9 119.5(7) . . ?
C12 C13A C14A 123.9(11) . . ?
C12 C13A H13A 118.0 . . ?
C14A C13A H13A 118.0 . . ?
O4 C14A C13A 126.5(10) . . ?
O4 C14A C15A 116.5(10) . . ?
C13A C14A C15A 116.1(11) . . ?
C16A C15A C14A 112.0(11) . . ?
C16A C15A H15A 109.2 . . ?
C14A C15A H15A 109.2 . . ?
C16A C15A H15B 109.2 . . ?
C14A C15A H15B 109.2 . . ?
H15A C15A H15B 107.9 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14B C13B C12 124.6(10) . . ?
C14B C13B H13B 117.7 . . ?
C12 C13B H13B 117.7 . . ?
O4 C14B C13B 121.8(10) . . ?
O4 C14B C15B 115.7(9) . . ?
C13B C14B C15B 122.3(11) . . ?
C16B C15B C14B 117.5(11) . . ?
C16B C15B H15C 107.9 . . ?
C14B C15B H15C 107.9 . . ?
C16B C15B H15D 107.9 . . ?
C14B C15B H15D 107.9 . . ?
H15C C15B H15D 107.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 110.5(7) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O5 C19 C20 125.9(6) . . ?
O5 C19 C18 115.6(6) . . ?
C20 C19 C18 118.5(6) . . ?
C19 C20 C21 124.0(6) . . ?
C19 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
O6 C21 C20 124.5(6) . . ?
O6 C21 C22 114.9(5) . . ?
C20 C21 C22 120.6(5) . . ?
C23 C22 C27 118.3(5) . . ?
C23 C22 C21 122.6(5) . . ?
C27 C22 C21 119.1(5) . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 C28 123.0(5) . . ?
C26 C25 C28 118.6(5) . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O7 C28 C29 125.5(5) . . ?
O7 C28 C25 115.2(5) . . ?
C29 C28 C25 119.3(5) . . ?
C30 C29 C28 124.3(6) . . ?
C30 C29 H29 117.8 . . ?
C28 C29 H29 117.8 . . ?
O8 C30 C29 126.1(5) . . ?
O8 C30 C31 115.4(6) . . ?
C29 C30 C31 118.5(6) . . ?
C32 C31 C30 111.4(6) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C33 117.5(5) . . ?
C35 C34 H34A 107.9 . . ?
C33 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
O9 C35 C36 125.9(5) . . ?
O9 C35 C34 113.7(5) . . ?
C36 C35 C34 120.5(6) . . ?
C35 C36 C37 124.0(6) . . ?
C35 C36 H36 118.0 . . ?
C37 C36 H36 118.0 . . ?
O10 C37 C36 125.0(5) . . ?
O10 C37 C38 115.6(5) . . ?
C36 C37 C38 119.4(5) . . ?
C39 C38 C43 118.2(5) . . ?
C39 C38 C37 123.7(5) . . ?
C43 C38 C37 118.1(5) . . ?
C38 C39 C40 121.2(5) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 120.5(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 118.1(5) . . ?
C42 C41 C44 118.3(5) . . ?
C40 C41 C44 123.6(5) . . ?
C43 C42 C41 121.5(5) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C38 120.5(5) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
O11 C44 C45 124.5(5) . . ?
O11 C44 C41 114.7(5) . . ?
C45 C44 C41 120.8(5) . . ?
C44 C45 C46 123.6(5) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 H45 118.2 . . ?
O12 C46 C45 126.2(5) . . ?
O12 C46 C47A 118.6(8) . . ?
C45 C46 C47A 114.4(8) . . ?
O12 C46 C47B 110.1(7) . . ?
C45 C46 C47B 122.9(8) . . ?
C48A C47A C46 106.6(10) . . ?
C48A C47A H47A 110.4 . . ?
C46 C47A H47A 110.4 . . ?
C48A C47A H47B 110.4 . . ?
C46 C47A H47B 110.4 . . ?
H47A C47A H47B 108.6 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C48B C47B C46 119.0(12) . . ?
C48B C47B H47C 107.6 . . ?
C46 C47B H47C 107.6 . . ?
C48B C47B H47D 107.6 . . ?
C46 C47B H47D 107.6 . . ?
H47C C47B H47D 107.0 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N1 C49 C50 123.4(5) . . ?
N1 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 117.0(5) . . ?
C50 C51 C54 121.8(5) . . ?
C52 C51 C54 121.2(5) . . ?
C53 C52 C51 119.5(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
N1 C53 C52 123.6(5) . . ?
N1 C53 H53 118.2 . . ?
C52 C53 H53 118.2 . . ?
C58 C54 C55 116.8(5) . . ?
C58 C54 C51 121.0(5) . . ?
C55 C54 C51 122.2(5) . . ?
C56 C55 C54 119.4(6) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
N2 C56 C55 123.5(6) . . ?
N2 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
N2 C57 C58 123.4(5) . . ?
N2 C57 H57 118.3 . . ?
C58 C57 H57 118.3 . . ?
C54 C58 C57 119.9(5) . . ?
C54 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C1T O1T C4T 104.4(8) . . ?
C1T O1T Cu2 115.5(6) . . ?
C4T O1T Cu2 117.5(7) . . ?
O1T C1T C2T 108.0(10) . . ?
O1T C1T H1T1 110.1 . . ?
C2T C1T H1T1 110.1 . . ?
O1T C1T H1T2 110.1 . . ?
C2T C1T H1T2 110.1 . . ?
H1T1 C1T H1T2 108.4 . . ?
C1T C2T C3T 102.0(11) . . ?
C1T C2T H2T1 111.4 . . ?
C3T C2T H2T1 111.4 . . ?
C1T C2T H2T2 111.4 . . ?
C3T C2T H2T2 111.4 . . ?
H2T1 C2T H2T2 109.2 . . ?
C4T C3T C2T 107.3(14) . . ?
C4T C3T H3T1 110.3 . . ?
C2T C3T H3T1 110.3 . . ?
C4T C3T H3T2 110.3 . . ?
C2T C3T H3T2 110.3 . . ?
H3T1 C3T H3T2 108.5 . . ?
C3T C4T O1T 108.4(12) . . ?
C3T C4T H4T1 110.0 . . ?
O1T C4T H4T1 110.0 . . ?
C3T C4T H4T2 110.0 . . ?
O1T C4T H4T2 110.0 . . ?
H4T1 C4T H4T2 108.4 . . ?
C5T O2T C8T 107.7(8) . . ?
C5T C6T C7T 105.8(8) . . ?
C5T C6T H6T1 110.6 . . ?
C7T C6T H6T1 110.6 . . ?
C5T C6T H6T2 110.6 . . ?
C7T C6T H6T2 110.6 . . ?
H6T1 C6T H6T2 108.7 . . ?
O2T C5T C6T 108.0(8) . . ?
O2T C5T H5T1 110.1 . . ?
C6T C5T H5T1 110.1 . . ?
O2T C5T H5T2 110.1 . . ?
C6T C5T H5T2 110.1 . . ?
H5T1 C5T H5T2 108.4 . . ?
C6T C7T C8T 105.6(8) . . ?
C6T C7T H7T1 110.6 . . ?
C8T C7T H7T1 110.6 . . ?
C6T C7T H7T2 110.6 . . ?
C8T C7T H7T2 110.6 . . ?
H7T1 C7T H7T2 108.8 . . ?
O2T C8T C7T 104.4(8) . . ?
O2T C8T H8T1 110.9 . . ?
C7T C8T H8T1 110.9 . . ?
O2T C8T H8T2 110.9 . . ?
C7T C8T H8T2 110.9 . . ?
H8T1 C8T H8T2 108.9 . . ?
C28T O7T C27T 109.0(9) . . ?
C25T C26T C27T 107.5(9) . . ?
C25T C26T H26A 110.2 . . ?
C27T C26T H26A 110.2 . . ?
C25T C26T H26B 110.2 . . ?
C27T C26T H26B 110.2 . . ?
H26A C26T H26B 108.5 . . ?
O7T C28T C25T 106.1(9) . . ?
O7T C28T H28A 110.5 . . ?
C25T C28T H28A 110.5 . . ?
O7T C28T H28B 110.5 . . ?
C25T C28T H28B 110.5 . . ?
H28A C28T H28B 108.7 . . ?
C26T C25T C28T 107.2(9) . . ?
C26T C25T H25A 110.3 . . ?
C28T C25T H25A 110.3 . . ?
C26T C25T H25B 110.3 . . ?
C28T C25T H25B 110.3 . . ?
H25A C25T H25B 108.5 . . ?
O7T C27T C26T 106.8(9) . . ?
O7T C27T H27A 110.4 . . ?
C26T C27T H27A 110.4 . . ?
O7T C27T H27B 110.4 . . ?
C26T C27T H27B 110.4 . . ?
H27A C27T H27B 108.6 . . ?
C12T O3T C9T 107.8(11) . . ?
O3T C9T C10T 105.4(11) . . ?
O3T C9T H9T1 110.7 . . ?
C10T C9T H9T1 110.7 . . ?
O3T C9T H9T2 110.7 . . ?
C10T C9T H9T2 110.7 . . ?
H9T1 C9T H9T2 108.8 . . ?
C11T C10T C9T 102.5(12) . . ?
C11T C10T H10A 111.3 . . ?
C9T C10T H10A 111.3 . . ?
C11T C10T H10B 111.3 . . ?
C9T C10T H10B 111.3 . . ?
H10A C10T H10B 109.2 . . ?
C10T C11T C12T 102.1(12) . . ?
C10T C11T H11A 111.3 . . ?
C12T C11T H11A 111.3 . . ?
C10T C11T H11B 111.3 . . ?
C12T C11T H11B 111.3 . . ?
H11A C11T H11B 109.2 . . ?
O3T C12T C11T 110.9(12) . . ?
O3T C12T H12A 109.5 . . ?
C11T C12T H12A 109.5 . . ?
O3T C12T H12B 109.5 . . ?
C11T C12T H12B 109.5 . . ?
H12A C12T H12B 108.0 . . ?
C13T O4T C16T 104.4(8) . . ?
O4T C13T C14T 109.6(9) . . ?
O4T C13T H13C 109.7 . . ?
C14T C13T H13C 109.7 . . ?
O4T C13T H13D 109.7 . . ?
C14T C13T H13D 109.7 . . ?
H13C C13T H13D 108.2 . . ?
C13T C14T C15T 106.3(8) . . ?
C13T C14T H14A 110.5 . . ?
C15T C14T H14A 110.5 . . ?
C13T C14T H14B 110.5 . . ?
C15T C14T H14B 110.5 . . ?
H14A C14T H14B 108.7 . . ?
C16T C15T C14T 102.7(9) . . ?
C16T C15T H15E 111.2 . . ?
C14T C15T H15E 111.2 . . ?
C16T C15T H15F 111.2 . . ?
C14T C15T H15F 111.2 . . ?
H15E C15T H15F 109.1 . . ?
O4T C16T C15T 106.1(8) . . ?
O4T C16T H16G 110.5 . . ?
C15T C16T H16G 110.5 . . ?
O4T C16T H16H 110.5 . . ?
C15T C16T H16H 110.5 . . ?
H16G C16T H16H 108.7 . . ?
C20T O5T C17T 107.7(8) . . ?
O5T C17T C18T 104.0(10) . . ?
C19T C18T C17T 100.1(10) . . ?
C20T C19T C18T 102.0(10) . . ?
O5T C20T C19T 107.6(9) . . ?
C24T O6T C21T 106.4(14) . . ?
O6T C21T C22T 107.2(10) . . ?
C21T C22T C23T 104.0(9) . . ?
C22T C23T C24T 107.3(11) . . ?
O6T C24T C23T 105.6(13) . . ?
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 O11 1.926(4) . ?
Cu1 O12 1.934(4) . ?
Cu1 O2 1.936(4) . ?
Cu1 O1 1.940(4) . ?
Cu1 N1 2.313(5) . ?
Cu2 O4 1.917(5) . ?
Cu2 O3 1.919(4) . ?
Cu2 O6 1.923(4) . ?
Cu2 O5 1.933(4) . ?
Cu2 O1T 2.461(7) . ?
Cu3 O10 1.936(4) . ?
Cu3 O8 1.939(4) . ?
Cu3 O9 1.940(4) . ?
Cu3 O7 1.941(4) . ?
Cu3 N2 2.372(5) 1_655 ?
N1 C53 1.331(8) . ?
N1 C49 1.337(7) . ?
N2 C57 1.334(8) . ?
N2 C56 1.339(8) . ?
N2 Cu3 2.372(5) 1_455 ?
O1 C3 1.269(7) . ?
O2 C5 1.269(7) . ?
O3 C12 1.264(7) . ?
O4 C14A 1.271(13) . ?
O4 C14B 1.310(13) . ?
O5 C19 1.264(8) . ?
O6 C21 1.277(7) . ?
O7 C28 1.269(7) . ?
O8 C30 1.274(8) . ?
O9 C35 1.273(8) . ?
O10 C37 1.270(7) . ?
O11 C44 1.262(7) . ?
O12 C46 1.256(8) . ?
C1 C2 1.518(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.510(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.401(7) . ?
C4 C5 1.405(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.498(7) . ?
C6 C7 1.392(8) . ?
C6 C11 1.400(8) . ?
C7 C8 1.395(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(8) . ?
C9 C12 1.504(7) . ?
C10 C11 1.383(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13A 1.370(11) . ?
C12 C13B 1.439(11) . ?
C13A C14A 1.391(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.512(12) . ?
C15A C16A 1.489(12) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C13B C14B 1.406(12) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.516(12) . ?
C15B C16B 1.498(12) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C18 1.507(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.523(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.395(9) . ?
C20 C21 1.403(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.490(8) . ?
C22 C23 1.395(8) . ?
C22 C27 1.405(8) . ?
C23 C24 1.394(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(8) . ?
C25 C28 1.507(8) . ?
C26 C27 1.378(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.395(8) . ?
C29 C30 1.385(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.522(8) . ?
C31 C32 1.487(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.528(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.518(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.386(8) . ?
C36 C37 1.407(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.498(7) . ?
C38 C39 1.393(8) . ?
C38 C43 1.396(8) . ?
C39 C40 1.393(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(7) . ?
C41 C44 1.495(8) . ?
C42 C43 1.388(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.401(7) . ?
C45 C46 1.406(9) . ?
C45 H45 0.9500 . ?
C46 C47A 1.521(11) . ?
C46 C47B 1.530(12) . ?
C47A C48A 1.511(12) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C47B C48B 1.507(13) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C50 1.390(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(8) . ?
C51 C54 1.482(8) . ?
C52 C53 1.385(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C58 1.385(8) . ?
C54 C55 1.392(8) . ?
C55 C56 1.389(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.387(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
O1T C1T 1.430(11) . ?
O1T C4T 1.479(13) . ?
C1T C2T 1.437(17) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.53(2) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.397(19) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O2T C5T 1.431(12) . ?
O2T C8T 1.443(12) . ?
C6T C5T 1.465(12) . ?
C6T C7T 1.469(12) . ?
C6T H6T1 0.9900 . ?
C6T H6T2 0.9900 . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C7T C8T 1.481(13) . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
C8T H8T1 0.9900 . ?
C8T H8T2 0.9900 . ?
O7T C28T 1.418(13) . ?
O7T C27T 1.427(13) . ?
C26T C25T 1.42(2) . ?
C26T C27T 1.481(10) . ?
C26T H26A 0.9900 . ?
C26T H26B 0.9900 . ?
C28T C25T 1.482(14) . ?
C28T H28A 0.9900 . ?
C28T H28B 0.9900 . ?
C25T H25A 0.9900 . ?
C25T H25B 0.9900 . ?
C27T H27A 0.9900 . ?
C27T H27B 0.9900 . ?
O3T C12T 1.328(16) . ?
O3T C9T 1.419(16) . ?
C9T C10T 1.536(19) . ?
C9T H9T1 0.9900 . ?
C9T H9T2 0.9900 . ?
C10T C11T 1.441(19) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C11T C12T 1.546(19) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
O4T C13T 1.419(12) . ?
O4T C16T 1.437(12) . ?
C13T C14T 1.43(2) . ?
C13T H13C 0.9900 . ?
C13T H13D 0.9900 . ?
C14T C15T 1.50(2) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C15T C16T 1.483(10) . ?
C15T H15E 0.9900 . ?
C15T H15F 0.9900 . ?
C16T H16G 0.9900 . ?
C16T H16H 0.9900 . ?
O5T C20T 1.418(13) . ?
O5T C17T 1.441(13) . ?
C17T C18T 1.506(14) . ?
C18T C19T 1.501(14) . ?
C19T C20T 1.483(13) . ?
O6T C24T 1.415(15) . ?
O6T C21T 1.439(14) . ?
C21T C22T 1.468(13) . ?
C22T C23T 1.485(14) . ?
C23T C24T 1.490(15) . ?
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
O11 Cu1 N1 C53 -105.8(5) . . . . ?
O12 Cu1 N1 C53 -13.1(5) . . . . ?
O2 Cu1 N1 C53 167.9(5) . . . . ?
O1 Cu1 N1 C53 75.0(5) . . . . ?
O11 Cu1 N1 C49 70.4(5) . . . . ?
O12 Cu1 N1 C49 163.2(5) . . . . ?
O2 Cu1 N1 C49 -15.8(5) . . . . ?
O1 Cu1 N1 C49 -108.8(5) . . . . ?
O12 Cu1 O1 C3 -174.9(5) . . . . ?
O2 Cu1 O1 C3 -3.6(5) . . . . ?
N1 Cu1 O1 C3 89.0(5) . . . . ?
O11 Cu1 O2 C5 179.2(5) . . . . ?
O1 Cu1 O2 C5 5.7(5) . . . . ?
N1 Cu1 O2 C5 -89.8(4) . . . . ?
O4 Cu2 O3 C12 -9.8(6) . . . . ?
O6 Cu2 O3 C12 159.8(5) . . . . ?
O1T Cu2 O3 C12 -108.5(5) . . . . ?
O3 Cu2 O4 C14A -6.2(9) . . . . ?
O6 Cu2 O4 C14A -93.5(14) . . . . ?
O5 Cu2 O4 C14A 177.5(9) . . . . ?
O1T Cu2 O4 C14A 92.4(9) . . . . ?
O3 Cu2 O4 C14B 27.8(9) . . . . ?
O6 Cu2 O4 C14B -59.5(14) . . . . ?
O5 Cu2 O4 C14B -148.6(9) . . . . ?
O1T Cu2 O4 C14B 126.3(9) . . . . ?
O4 Cu2 O5 C19 165.5(6) . . . . ?
O6 Cu2 O5 C19 -4.1(6) . . . . ?
O1T Cu2 O5 C19 -96.1(6) . . . . ?
O4 Cu2 O6 C21 -82.3(11) . . . . ?
O3 Cu2 O6 C21 -170.3(5) . . . . ?
O5 Cu2 O6 C21 6.2(5) . . . . ?
O1T Cu2 O6 C21 91.9(5) . . . . ?
O10 Cu3 O7 C28 -174.4(4) . . . . ?
O8 Cu3 O7 C28 12.3(5) . . . . ?
N2 Cu3 O7 C28 -82.9(4) 1_655 . . . ?
O9 Cu3 O8 C30 178.4(5) . . . . ?
O7 Cu3 O8 C30 -8.1(5) . . . . ?
N2 Cu3 O8 C30 81.2(5) 1_655 . . . ?
O10 Cu3 O9 C35 5.5(5) . . . . ?
O8 Cu3 O9 C35 179.0(5) . . . . ?
N2 Cu3 O9 C35 -86.3(5) 1_655 . . . ?
O9 Cu3 O10 C37 -8.7(5) . . . . ?
O7 Cu3 O10 C37 178.0(4) . . . . ?
N2 Cu3 O10 C37 88.9(4) 1_655 . . . ?
O12 Cu1 O11 C44 -10.1(5) . . . . ?
O2 Cu1 O11 C44 178.6(5) . . . . ?
N1 Cu1 O11 C44 86.4(5) . . . . ?
O11 Cu1 O12 C46 5.5(5) . . . . ?
O1 Cu1 O12 C46 178.9(5) . . . . ?
N1 Cu1 O12 C46 -86.0(5) . . . . ?
Cu1 O1 C3 C4 1.0(8) . . . . ?
Cu1 O1 C3 C2 -178.4(4) . . . . ?
C1 C2 C3 O1 175.2(6) . . . . ?
C1 C2 C3 C4 -4.3(9) . . . . ?
O1 C3 C4 C5 1.2(10) . . . . ?
C2 C3 C4 C5 -179.4(6) . . . . ?
Cu1 O2 C5 C4 -5.4(8) . . . . ?
Cu1 O2 C5 C6 175.6(3) . . . . ?
C3 C4 C5 O2 1.2(9) . . . . ?
C3 C4 C5 C6 -179.9(5) . . . . ?
O2 C5 C6 C7 -155.5(5) . . . . ?
C4 C5 C6 C7 25.4(8) . . . . ?
O2 C5 C6 C11 23.9(7) . . . . ?
C4 C5 C6 C11 -155.2(6) . . . . ?
C11 C6 C7 C8 0.3(9) . . . . ?
C5 C6 C7 C8 179.7(5) . . . . ?
C6 C7 C8 C9 1.1(9) . . . . ?
C7 C8 C9 C10 -1.9(9) . . . . ?
C7 C8 C9 C12 178.3(6) . . . . ?
C8 C9 C10 C11 1.3(9) . . . . ?
C12 C9 C10 C11 -178.9(6) . . . . ?
C9 C10 C11 C6 0.1(9) . . . . ?
C7 C6 C11 C10 -0.9(9) . . . . ?
C5 C6 C11 C10 179.7(5) . . . . ?
Cu2 O3 C12 C13A 20.8(11) . . . . ?
Cu2 O3 C12 C13B -8.0(11) . . . . ?
Cu2 O3 C12 C9 -175.1(4) . . . . ?
C8 C9 C12 O3 169.9(6) . . . . ?
C10 C9 C12 O3 -9.8(9) . . . . ?
C8 C9 C12 C13A -25.1(11) . . . . ?
C10 C9 C12 C13A 155.1(9) . . . . ?
C8 C9 C12 C13B 2.2(11) . . . . ?
C10 C9 C12 C13B -177.6(8) . . . . ?
O3 C12 C13A C14A -15.4(19) . . . . ?
C13B C12 C13A C14A 83(2) . . . . ?
C9 C12 C13A C14A -178.9(11) . . . . ?
C14B O4 C14A C13A -87(2) . . . . ?
Cu2 O4 C14A C13A 13(2) . . . . ?
C14B O4 C14A C15A 81.7(18) . . . . ?
Cu2 O4 C14A C15A -178.7(8) . . . . ?
C12 C13A C14A O4 -3(2) . . . . ?
C12 C13A C14A C15A -171.8(12) . . . . ?
O4 C14A C15A C16A -94.2(15) . . . . ?
C13A C14A C15A C16A 75.8(16) . . . . ?
O3 C12 C13B C14B 15.3(18) . . . . ?
C13A C12 C13B C14B -83(2) . . . . ?
C9 C12 C13B C14B -178.1(11) . . . . ?
C14A O4 C14B C13B 71.3(18) . . . . ?
Cu2 O4 C14B C13B -28.3(18) . . . . ?
C14A O4 C14B C15B -103(2) . . . . ?
Cu2 O4 C14B C15B 157.5(8) . . . . ?
C12 C13B C14B O4 5(2) . . . . ?
C12 C13B C14B C15B 178.4(12) . . . . ?
O4 C14B C15B C16B 177.1(11) . . . . ?
C13B C14B C15B C16B 3(2) . . . . ?
Cu2 O5 C19 C20 0.6(11) . . . . ?
Cu2 O5 C19 C18 178.6(5) . . . . ?
C17 C18 C19 O5 -70.1(9) . . . . ?
C17 C18 C19 C20 108.1(9) . . . . ?
O5 C19 C20 C21 3.0(13) . . . . ?
C18 C19 C20 C21 -175.0(7) . . . . ?
Cu2 O6 C21 C20 -4.9(9) . . . . ?
Cu2 O6 C21 C22 174.6(4) . . . . ?
C19 C20 C21 O6 -0.7(11) . . . . ?
C19 C20 C21 C22 179.8(6) . . . . ?
O6 C21 C22 C23 166.9(6) . . . . ?
C20 C21 C22 C23 -13.6(9) . . . . ?
O6 C21 C22 C27 -13.0(8) . . . . ?
C20 C21 C22 C27 166.5(6) . . . . ?
C27 C22 C23 C24 -1.0(10) . . . . ?
C21 C22 C23 C24 179.1(6) . . . . ?
C22 C23 C24 C25 0.7(10) . . . . ?
C23 C24 C25 C26 -0.3(10) . . . . ?
C23 C24 C25 C28 178.1(6) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
C28 C25 C26 C27 -178.2(6) . . . . ?
C25 C26 C27 C22 -0.6(10) . . . . ?
C23 C22 C27 C26 0.9(10) . . . . ?
C21 C22 C27 C26 -179.2(6) . . . . ?
Cu3 O7 C28 C29 -10.9(8) . . . . ?
Cu3 O7 C28 C25 168.0(4) . . . . ?
C24 C25 C28 O7 -176.0(6) . . . . ?
C26 C25 C28 O7 2.4(8) . . . . ?
C24 C25 C28 C29 3.1(9) . . . . ?
C26 C25 C28 C29 -178.5(6) . . . . ?
O7 C28 C29 C30 1.5(10) . . . . ?
C25 C28 C29 C30 -177.4(6) . . . . ?
Cu3 O8 C30 C29 2.4(9) . . . . ?
Cu3 O8 C30 C31 -175.6(4) . . . . ?
C28 C29 C30 O8 3.3(10) . . . . ?
C28 C29 C30 C31 -178.8(6) . . . . ?
O8 C30 C31 C32 100.1(8) . . . . ?
C29 C30 C31 C32 -78.1(9) . . . . ?
Cu3 O9 C35 C36 -2.2(9) . . . . ?
Cu3 O9 C35 C34 176.0(4) . . . . ?
C33 C34 C35 O9 172.0(6) . . . . ?
C33 C34 C35 C36 -9.7(9) . . . . ?
O9 C35 C36 C37 -0.7(10) . . . . ?
C34 C35 C36 C37 -178.8(6) . . . . ?
Cu3 O10 C37 C36 8.6(8) . . . . ?
Cu3 O10 C37 C38 -170.0(3) . . . . ?
C35 C36 C37 O10 -2.7(9) . . . . ?
C35 C36 C37 C38 175.8(5) . . . . ?
O10 C37 C38 C39 169.8(5) . . . . ?
C36 C37 C38 C39 -8.9(8) . . . . ?
O10 C37 C38 C43 -8.4(7) . . . . ?
C36 C37 C38 C43 172.9(5) . . . . ?
C43 C38 C39 C40 -1.3(9) . . . . ?
C37 C38 C39 C40 -179.4(6) . . . . ?
C38 C39 C40 C41 0.2(9) . . . . ?
C39 C40 C41 C42 1.2(9) . . . . ?
C39 C40 C41 C44 -178.7(5) . . . . ?
C40 C41 C42 C43 -1.6(9) . . . . ?
C44 C41 C42 C43 178.4(5) . . . . ?
C41 C42 C43 C38 0.5(9) . . . . ?
C39 C38 C43 C42 1.0(9) . . . . ?
C37 C38 C43 C42 179.2(5) . . . . ?
Cu1 O11 C44 C45 8.7(8) . . . . ?
Cu1 O11 C44 C41 -170.5(3) . . . . ?
C42 C41 C44 O11 10.0(7) . . . . ?
C40 C41 C44 O11 -170.1(5) . . . . ?
C42 C41 C44 C45 -169.3(5) . . . . ?
C40 C41 C44 C45 10.7(8) . . . . ?
O11 C44 C45 C46 0.2(10) . . . . ?
C41 C44 C45 C46 179.3(6) . . . . ?
Cu1 O12 C46 C45 0.5(10) . . . . ?
Cu1 O12 C46 C47A 169.7(6) . . . . ?
Cu1 O12 C46 C47B -169.5(8) . . . . ?
C44 C45 C46 O12 -5.1(11) . . . . ?
C44 C45 C46 C47A -174.8(7) . . . . ?
C44 C45 C46 C47B 163.7(10) . . . . ?
O12 C46 C47A C48A 89.9(11) . . . . ?
C45 C46 C47A C48A -99.6(11) . . . . ?
C47B C46 C47A C48A 19(2) . . . . ?
O12 C46 C47B C48B 172.3(13) . . . . ?
C45 C46 C47B C48B 2(2) . . . . ?
C47A C46 C47B C48B -69(3) . . . . ?
C53 N1 C49 C50 -1.1(10) . . . . ?
Cu1 N1 C49 C50 -177.5(5) . . . . ?
N1 C49 C50 C51 -0.3(10) . . . . ?
C49 C50 C51 C52 1.2(9) . . . . ?
C49 C50 C51 C54 -177.5(6) . . . . ?
C50 C51 C52 C53 -0.8(10) . . . . ?
C54 C51 C52 C53 178.0(6) . . . . ?
C49 N1 C53 C52 1.5(10) . . . . ?
Cu1 N1 C53 C52 177.9(5) . . . . ?
C51 C52 C53 N1 -0.6(11) . . . . ?
C50 C51 C54 C58 147.8(6) . . . . ?
C52 C51 C54 C58 -30.9(9) . . . . ?
C50 C51 C54 C55 -29.3(9) . . . . ?
C52 C51 C54 C55 152.0(7) . . . . ?
C58 C54 C55 C56 3.8(11) . . . . ?
C51 C54 C55 C56 -179.0(7) . . . . ?
C57 N2 C56 C55 -5.0(12) . . . . ?
Cu3 N2 C56 C55 176.6(6) 1_455 . . . ?
C54 C55 C56 N2 0.4(13) . . . . ?
C56 N2 C57 C58 5.5(10) . . . . ?
Cu3 N2 C57 C58 -176.1(5) 1_455 . . . ?
C55 C54 C58 C57 -3.3(10) . . . . ?
C51 C54 C58 C57 179.4(6) . . . . ?
N2 C57 C58 C54 -1.4(11) . . . . ?
O4 Cu2 O1T C1T 40.1(7) . . . . ?
O3 Cu2 O1T C1T 134.8(7) . . . . ?
O6 Cu2 O1T C1T -138.8(7) . . . . ?
O5 Cu2 O1T C1T -46.4(7) . . . . ?
O4 Cu2 O1T C4T 164.0(7) . . . . ?
O3 Cu2 O1T C4T -101.3(7) . . . . ?
O6 Cu2 O1T C4T -14.9(7) . . . . ?
O5 Cu2 O1T C4T 77.6(7) . . . . ?
C4T O1T C1T C2T 29.8(14) . . . . ?
Cu2 O1T C1T C2T 160.3(10) . . . . ?
O1T C1T C2T C3T -31.4(18) . . . . ?
C1T C2T C3T C4T 21(2) . . . . ?
C2T C3T C4T O1T -4(2) . . . . ?
C1T O1T C4T C3T -15.3(17) . . . . ?
Cu2 O1T C4T C3T -144.6(13) . . . . ?
C8T O2T C5T C6T 14(2) . . . . ?
C7T C6T C5T O2T 4(2) . . . . ?
C5T C6T C7T C8T -20(2) . . . . ?
C5T O2T C8T C7T -27(2) . . . . ?
C6T C7T C8T O2T 29(2) . . . . ?
C27T O7T C28T C25T -18(3) . . . . ?
C27T C26T C25T C28T -10(4) . . . . ?
O7T C28T C25T C26T 18(3) . . . . ?
C28T O7T C27T C26T 12(4) . . . . ?
C25T C26T C27T O7T -1(4) . . . . ?
C12T O3T C9T C10T 25.6(14) . . . . ?
O3T C9T C10T C11T -34.2(14) . . . . ?
C9T C10T C11T C12T 27.9(14) . . . . ?
C9T O3T C12T C11T -7.6(15) . . . . ?
C10T C11T C12T O3T -14.4(16) . . . . ?
C16T O4T C13T C14T -24.5(18) . . . . ?
O4T C13T C14T C15T 6(2) . . . . ?
C13T C14T C15T C16T 14.2(19) . . . . ?
C13T O4T C16T C15T 33.5(17) . . . . ?
C14T C15T C16T O4T -29.3(18) . . . . ?
C20T O5T C17T C18T -25(3) . . . . ?
O5T C17T C18T C19T 41(2) . . . . ?
C17T C18T C19T C20T -40(2) . . . . ?
C17T O5T C20T C19T -1(3) . . . . ?
C18T C19T C20T O5T 27(3) . . . . ?
C24T O6T C21T C22T 32(3) . . . . ?
O6T C21T C22T C23T -22(3) . . . . ?
C21T C22T C23T C24T 5(3) . . . . ?
C21T O6T C24T C23T -28(3) . . . . ?
C22T C23T C24T O6T 14(4) . . . . ?
