#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008190.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_7008190
loop_
_publ_author_name
'Clegg, Jack K.'
'Lindoy, Leonard F.'
'McMurtrie, John C.'
'Schilter, David'
_publ_section_title
;
 Dinuclear bis-beta-diketonato ligand derivatives of iron(III) and
 copper(II) and use of the latter as components for the assembly of
 extended metallo-supramolecular structures.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              857
_journal_page_last               864
_journal_paper_doi               10.1039/b418870e
_journal_year                    2005
_chemical_formula_moiety         'C88 H104 Cu4 N4 O16, 4(C4 H8 O)'
_chemical_formula_sum            'C104 H136 Cu4 N4 O20'
_chemical_formula_weight         2016.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 116.9050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.359(3)
_cell_length_b                   14.9784(10)
_cell_length_c                   20.4038(14)
_cell_measurement_reflns_used    12709
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.625
_cell_measurement_theta_min      2.145
_cell_volume                     10181.7(13)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48373
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0.34
_diffrn_standards_number         282
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.625
_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             4256
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         12117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0425
_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)+(0.0562P)²+13.3390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                8629
_reflns_number_total             12117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418870e.txt
_cod_data_source_block           lj46sad
_cod_original_cell_volume        10181.7(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.143660(8) 0.408674(18) 0.587296(15) 0.02186(8) Uani 1 1 d . . .
Cu2 Cu 0.357708(8) 0.448318(19) 0.668942(15) 0.02296(8) Uani 1 1 d . . .
O1 O 0.11237(5) 0.33513(11) 0.61940(9) 0.0288(4) Uani 1 1 d . . .
O2 O 0.19374(5) 0.36478(11) 0.66271(9) 0.0243(3) Uani 1 1 d . . .
O3 O 0.32757(5) 0.38627(11) 0.70970(9) 0.0276(4) Uani 1 1 d . . .
O4 O 0.40849(5) 0.41391(11) 0.74882(9) 0.0275(4) Uani 1 1 d . . .
O5 O 0.09394(5) 0.46452(11) 0.52194(9) 0.0275(4) Uani 1 1 d . . .
O6 O 0.17423(4) 0.48938(10) 0.55796(8) 0.0218(3) Uani 1 1 d . . .
O7 O 0.30790(5) 0.50287(11) 0.60103(9) 0.0293(4) Uani 1 1 d . . .
O8 O 0.38797(5) 0.51670(11) 0.63142(9) 0.0257(4) Uani 1 1 d . . .
C1 C 0.06220(10) 0.1885(3) 0.59699(18) 0.0695(12) Uani 1 1 d . . .
H1A H 0.0749 0.1473 0.5765 0.104 Uiso 1 1 calc R . .
H1B H 0.0523 0.2409 0.5651 0.104 Uiso 1 1 calc R . .
H1C H 0.0397 0.1584 0.6001 0.104 Uiso 1 1 calc R . .
C2 C 0.07286(10) 0.2814(2) 0.7063(2) 0.0594(10) Uani 1 1 d . . .
H2A H 0.0627 0.3340 0.6746 0.089 Uiso 1 1 calc R . .
H2B H 0.0926 0.3001 0.7555 0.089 Uiso 1 1 calc R . .
H2C H 0.0505 0.2507 0.7094 0.089 Uiso 1 1 calc R . .
C3 C 0.10873(8) 0.1363(2) 0.72331(17) 0.0429(7) Uani 1 1 d . . .
H3A H 0.0862 0.1040 0.7245 0.064 Uiso 1 1 calc R . .
H3B H 0.1274 0.1556 0.7731 0.064 Uiso 1 1 calc R . .
H3C H 0.1228 0.0970 0.7042 0.064 Uiso 1 1 calc R . .
C4 C 0.09292(7) 0.21770(18) 0.67371(14) 0.0339(6) Uani 1 1 d . . .
C5 C 0.12579(7) 0.27088(16) 0.66504(12) 0.0239(5) Uani 1 1 d . . .
C6 C 0.16623(7) 0.24932(16) 0.70556(13) 0.0249(5) Uani 1 1 d . . .
H6 H 0.1729 0.1990 0.7373 0.030 Uiso 1 1 calc R . .
C7 C 0.19782(7) 0.29693(15) 0.70263(12) 0.0207(5) Uani 1 1 d . . .
C8 C 0.24025(7) 0.26773(15) 0.74904(12) 0.0209(5) Uani 1 1 d . . .
C9 C 0.25073(7) 0.19788(16) 0.79956(13) 0.0249(5) Uani 1 1 d . . .
H9 H 0.2305 0.1682 0.8073 0.030 Uiso 1 1 calc R . .
C10 C 0.29039(7) 0.17140(17) 0.83849(13) 0.0281(5) Uani 1 1 d . . .
H10 H 0.2971 0.1232 0.8722 0.034 Uiso 1 1 calc R . .
C11 C 0.32021(7) 0.21473(16) 0.82857(13) 0.0254(5) Uani 1 1 d . . .
H11 H 0.3473 0.1961 0.8556 0.031 Uiso 1 1 calc R . .
C12 C 0.31082(7) 0.28548(15) 0.77923(12) 0.0216(5) Uani 1 1 d . . .
C13 C 0.27071(7) 0.31089(15) 0.73957(12) 0.0216(5) Uani 1 1 d . . .
H13 H 0.2640 0.3586 0.7054 0.026 Uiso 1 1 calc R . .
C14 C 0.34176(7) 0.33416(15) 0.76459(12) 0.0220(5) Uani 1 1 d . . .
C15 C 0.38258(7) 0.31986(16) 0.81029(13) 0.0258(5) Uani 1 1 d . . .
H15 H 0.3897 0.2801 0.8505 0.031 Uiso 1 1 calc R . .
C16 C 0.41359(7) 0.36051(16) 0.80045(12) 0.0233(5) Uani 1 1 d . . .
C17 C 0.45791(7) 0.34211(19) 0.85412(14) 0.0303(6) Uani 1 1 d . . .
C18 C 0.47590(10) 0.4322(2) 0.89141(19) 0.0584(10) Uani 1 1 d . . .
H18A H 0.4608 0.4547 0.9167 0.088 Uiso 1 1 calc R . .
H18B H 0.4743 0.4754 0.8541 0.088 Uiso 1 1 calc R . .
H18C H 0.5041 0.4236 0.9271 0.088 Uiso 1 1 calc R . .
C19 C 0.47865(10) 0.3101(3) 0.80886(18) 0.0664(12) Uani 1 1 d . . .
H19A H 0.5075 0.3035 0.8409 0.100 Uiso 1 1 calc R . .
H19B H 0.4744 0.3539 0.7703 0.100 Uiso 1 1 calc R . .
H19C H 0.4674 0.2524 0.7863 0.100 Uiso 1 1 calc R . .
C20 C 0.46421(8) 0.2737(2) 0.91291(14) 0.0365(6) Uani 1 1 d . . .
H20A H 0.4525 0.2166 0.8897 0.055 Uiso 1 1 calc R . .
H20B H 0.4512 0.2942 0.9425 0.055 Uiso 1 1 calc R . .
H20C H 0.4930 0.2660 0.9446 0.055 Uiso 1 1 calc R . .
C21 C 0.02305(9) 0.4359(2) 0.3900(2) 0.0529(9) Uani 1 1 d . . .
H21A H 0.0345 0.4034 0.3622 0.079 Uiso 1 1 calc R . .
H21B H -0.0058 0.4446 0.3591 0.079 Uiso 1 1 calc R . .
H21C H 0.0273 0.4015 0.4338 0.079 Uiso 1 1 calc R . .
C22 C 0.02614(8) 0.5779(2) 0.45821(16) 0.0410(7) Uani 1 1 d . . .
H22A H 0.0315 0.5441 0.5028 0.062 Uiso 1 1 calc R . .
H22B H -0.0029 0.5848 0.4284 0.062 Uiso 1 1 calc R . .
H22C H 0.0387 0.6369 0.4718 0.062 Uiso 1 1 calc R . .
C23 C 0.03668(8) 0.5825(2) 0.34618(15) 0.0425(7) Uani 1 1 d . . .
H23A H 0.0510 0.6395 0.3619 0.064 Uiso 1 1 calc R . .
H23B H 0.0079 0.5938 0.3171 0.064 Uiso 1 1 calc R . .
H23C H 0.0467 0.5499 0.3162 0.064 Uiso 1 1 calc R . .
C24 C 0.04371(7) 0.52719(17) 0.41348(13) 0.0292(5) Uani 1 1 d . . .
C25 C 0.08821(7) 0.50909(15) 0.46504(13) 0.0236(5) Uani 1 1 d . . .
C26 C 0.11884(7) 0.54043(16) 0.44939(13) 0.0253(5) Uani 1 1 d . . .
H26 H 0.1114 0.5690 0.4035 0.030 Uiso 1 1 calc R . .
C27 C 0.15973(7) 0.53211(14) 0.49749(12) 0.0195(4) Uani 1 1 d . . .
C28 C 0.19046(7) 0.57648(14) 0.47970(12) 0.0207(5) Uani 1 1 d . . .
C29 C 0.18026(7) 0.63836(16) 0.42273(13) 0.0263(5) Uani 1 1 d . . .
H29 H 0.1529 0.6536 0.3931 0.032 Uiso 1 1 calc R . .
C30 C 0.20996(7) 0.67739(18) 0.40947(14) 0.0316(6) Uani 1 1 d . . .
H30 H 0.2028 0.7196 0.3708 0.038 Uiso 1 1 calc R . .
C31 C 0.24993(7) 0.65556(17) 0.45183(13) 0.0283(5) Uani 1 1 d . . .
H31 H 0.2700 0.6826 0.4419 0.034 Uiso 1 1 calc R . .
C32 C 0.26096(7) 0.59399(15) 0.50916(12) 0.0214(5) Uani 1 1 d . . .
C33 C 0.23081(7) 0.55495(15) 0.52241(12) 0.0206(4) Uani 1 1 d . . .
H33 H 0.2380 0.5130 0.5612 0.025 Uiso 1 1 calc R . .
C34 C 0.30353(7) 0.56596(15) 0.55661(12) 0.0218(5) Uani 1 1 d . . .
C35 C 0.33506(7) 0.60722(16) 0.54870(13) 0.0257(5) Uani 1 1 d . . .
H35 H 0.3288 0.6574 0.5169 0.031 Uiso 1 1 calc R . .
C36 C 0.37502(7) 0.57923(15) 0.58465(13) 0.0227(5) Uani 1 1 d . . .
C37 C 0.40731(7) 0.62183(17) 0.56736(14) 0.0287(5) Uani 1 1 d . . .
C38 C 0.39280(9) 0.70508(19) 0.51938(18) 0.0421(7) Uani 1 1 d . . .
H38A H 0.3828 0.7486 0.5429 0.063 Uiso 1 1 calc R . .
H38B H 0.3712 0.6888 0.4712 0.063 Uiso 1 1 calc R . .
H38C H 0.4151 0.7313 0.5132 0.063 Uiso 1 1 calc R . .
C39 C 0.41914(11) 0.5514(2) 0.5261(2) 0.0536(9) Uani 1 1 d . . .
H39A H 0.3964 0.5400 0.4780 0.080 Uiso 1 1 calc R . .
H39B H 0.4267 0.4959 0.5546 0.080 Uiso 1 1 calc R . .
H39C H 0.4420 0.5732 0.5193 0.080 Uiso 1 1 calc R . .
C40 C 0.44364(9) 0.6437(3) 0.63948(17) 0.0595(10) Uani 1 1 d . . .
H40A H 0.4655 0.6651 0.6296 0.089 Uiso 1 1 calc R . .
H40B H 0.4523 0.5900 0.6701 0.089 Uiso 1 1 calc R . .
H40C H 0.4365 0.6902 0.6653 0.089 Uiso 1 1 calc R . .
N1 N 0.14165(6) 0.30613(14) 0.49745(12) 0.0316(5) Uani 1 1 d . . .
N2 N 0.14264(7) 0.17519(14) 0.40183(12) 0.0318(5) Uani 1 1 d . . .
C41 C 0.10988(8) 0.25552(17) 0.45900(15) 0.0331(6) Uani 1 1 d . . .
H41 H 0.0862 0.2642 0.4645 0.040 Uiso 1 1 calc R . .
C42 C 0.11016(8) 0.19046(18) 0.41117(14) 0.0336(6) Uani 1 1 d . . .
H42 H 0.0867 0.1559 0.3844 0.040 Uiso 1 1 calc R . .
C43 C 0.17435(8) 0.22611(19) 0.44006(16) 0.0387(6) Uani 1 1 d . . .
H43 H 0.1980 0.2175 0.4346 0.046 Uiso 1 1 calc R . .
C44 C 0.17396(9) 0.29147(19) 0.48781(16) 0.0401(7) Uani 1 1 d . . .
H44 H 0.1973 0.3265 0.5142 0.048 Uiso 1 1 calc R . .
O1T O 0.07975(9) 0.4399(3) 0.23045(18) 0.0999(11) Uani 1 1 d . . .
C1T C 0.09973(10) 0.4646(2) 0.1886(2) 0.0560(9) Uani 1 1 d . . .
H1T H 0.0876 0.5190 0.1594 0.067 Uiso 1 1 calc R . .
H2T H 0.0985 0.4159 0.1549 0.067 Uiso 1 1 calc R . .
C2T C 0.14251(11) 0.4818(3) 0.2453(2) 0.0612(9) Uani 1 1 d . . .
H3T H 0.1617 0.4700 0.2251 0.073 Uiso 1 1 calc R . .
H4T H 0.1460 0.5439 0.2637 0.073 Uiso 1 1 calc R . .
C3T C 0.14769(11) 0.4157(2) 0.30477(18) 0.0543(9) Uani 1 1 d . . .
H5T H 0.1625 0.3623 0.3017 0.065 Uiso 1 1 calc R . .
H6T H 0.1627 0.4431 0.3540 0.065 Uiso 1 1 calc R . .
C4T C 0.10575(12) 0.3910(3) 0.2912(2) 0.0641(10) Uani 1 1 d . . .
H7T H 0.1011 0.3263 0.2815 0.077 Uiso 1 1 calc R . .
H8T H 0.1016 0.4061 0.3346 0.077 Uiso 1 1 calc R . .
O2T O 0.20796(10) 0.1416(2) 0.60390(17) 0.0887(9) Uani 1 1 d . . .
C5T C 0.17828(12) 0.0793(2) 0.58721(19) 0.0598(10) Uani 1 1 d . . .
H9T H 0.1712 0.0523 0.5386 0.072 Uiso 1 1 calc R . .
H10T H 0.1539 0.1074 0.5858 0.072 Uiso 1 1 calc R . .
C6T C 0.19444(14) 0.0094(3) 0.6465(2) 0.0823(13) Uani 1 1 d . . .
H11T H 0.1876 0.0238 0.6868 0.099 Uiso 1 1 calc R . .
H12T H 0.1834 -0.0502 0.6264 0.099 Uiso 1 1 calc R . .
C7T C 0.23853(13) 0.0115(3) 0.6728(2) 0.0766(13) Uani 1 1 d . . .
H13T H 0.2481 -0.0449 0.6609 0.092 Uiso 1 1 calc R . .
H14T H 0.2528 0.0213 0.7266 0.092 Uiso 1 1 calc R . .
C8T C 0.24450(14) 0.0878(3) 0.6324(3) 0.0863(15) Uani 1 1 d . . .
H15T H 0.2678 0.1240 0.6658 0.104 Uiso 1 1 calc R . .
H16T H 0.2495 0.0660 0.5915 0.104 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
O5 Cu1 O2 172.00(7) . . ?
O5 Cu1 O1 86.57(7) . . ?
O2 Cu1 O1 93.03(7) . . ?
O5 Cu1 O6 91.94(7) . . ?
O2 Cu1 O6 87.96(6) . . ?
O1 Cu1 O6 176.16(7) . . ?
O5 Cu1 N1 93.62(8) . . ?
O2 Cu1 N1 94.38(7) . . ?
O1 Cu1 N1 94.64(8) . . ?
O6 Cu1 N1 88.98(7) . . ?
O3 Cu2 O8 176.58(7) . . ?
O3 Cu2 O7 87.24(7) . . ?
O8 Cu2 O7 92.19(7) . . ?
O3 Cu2 O4 92.88(7) . . ?
O8 Cu2 O4 87.02(7) . . ?
O7 Cu2 O4 168.71(8) . . ?
O3 Cu2 N2 92.53(8) . 7_556 ?
O8 Cu2 N2 90.88(7) . 7_556 ?
O7 Cu2 N2 99.05(8) . 7_556 ?
O4 Cu2 N2 92.22(8) . 7_556 ?
C5 O1 Cu1 125.65(15) . . ?
C7 O2 Cu1 125.38(15) . . ?
C14 O3 Cu2 126.08(15) . . ?
C16 O4 Cu2 126.26(15) . . ?
C25 O5 Cu1 125.01(15) . . ?
C27 O6 Cu1 124.20(14) . . ?
C34 O7 Cu2 126.87(15) . . ?
C36 O8 Cu2 126.95(15) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 C4 C1 109.7(3) . . ?
C3 C4 C2 109.2(2) . . ?
C1 C4 C2 109.5(3) . . ?
C3 C4 C5 113.6(2) . . ?
C1 C4 C5 107.4(2) . . ?
C2 C4 C5 107.4(2) . . ?
O1 C5 C6 124.9(2) . . ?
O1 C5 C4 113.9(2) . . ?
C6 C5 C4 121.3(2) . . ?
C5 C6 C7 124.3(2) . . ?
C5 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
O2 C7 C6 125.2(2) . . ?
O2 C7 C8 115.18(19) . . ?
C6 C7 C8 119.7(2) . . ?
C9 C8 C13 118.4(2) . . ?
C9 C8 C7 123.3(2) . . ?
C13 C8 C7 118.2(2) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 C14 123.1(2) . . ?
C13 C12 C14 118.2(2) . . ?
C12 C13 C8 121.5(2) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O3 C14 C15 125.3(2) . . ?
O3 C14 C12 114.92(19) . . ?
C15 C14 C12 119.8(2) . . ?
C14 C15 C16 124.1(2) . . ?
C14 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
O4 C16 C15 124.8(2) . . ?
O4 C16 C17 114.4(2) . . ?
C15 C16 C17 120.8(2) . . ?
C20 C17 C19 109.1(2) . . ?
C20 C17 C16 114.6(2) . . ?
C19 C17 C16 107.6(2) . . ?
C20 C17 C18 108.9(2) . . ?
C19 C17 C18 110.2(3) . . ?
C16 C17 C18 106.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C21 110.3(2) . . ?
C23 C24 C25 113.9(2) . . ?
C21 C24 C25 107.0(2) . . ?
C23 C24 C22 108.7(2) . . ?
C21 C24 C22 109.5(2) . . ?
C25 C24 C22 107.4(2) . . ?
O5 C25 C26 124.5(2) . . ?
O5 C25 C24 113.6(2) . . ?
C26 C25 C24 121.8(2) . . ?
C27 C26 C25 123.8(2) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
O6 C27 C26 125.1(2) . . ?
O6 C27 C28 114.77(19) . . ?
C26 C27 C28 120.09(19) . . ?
C33 C28 C29 118.9(2) . . ?
C33 C28 C27 118.25(19) . . ?
C29 C28 C27 122.8(2) . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 118.6(2) . . ?
C31 C32 C34 123.4(2) . . ?
C33 C32 C34 118.0(2) . . ?
C28 C33 C32 121.3(2) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
O7 C34 C35 124.6(2) . . ?
O7 C34 C32 115.2(2) . . ?
C35 C34 C32 120.2(2) . . ?
C36 C35 C34 124.1(2) . . ?
C36 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
O8 C36 C35 124.8(2) . . ?
O8 C36 C37 114.0(2) . . ?
C35 C36 C37 121.1(2) . . ?
C40 C37 C38 110.3(2) . . ?
C40 C37 C39 109.1(3) . . ?
C38 C37 C39 108.5(2) . . ?
C40 C37 C36 108.5(2) . . ?
C38 C37 C36 113.4(2) . . ?
C39 C37 C36 106.9(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N1 C44 116.7(2) . . ?
C41 N1 Cu1 122.40(18) . . ?
C44 N1 Cu1 120.69(18) . . ?
C43 N2 C42 116.5(2) . . ?
C43 N2 Cu2 124.83(18) . 7_556 ?
C42 N2 Cu2 118.23(17) . 7_556 ?
N1 C41 C42 122.0(2) . . ?
N1 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
N2 C42 C41 121.4(2) . . ?
N2 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
N2 C43 C44 122.0(3) . . ?
N2 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
N1 C44 C43 121.4(3) . . ?
N1 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C4T O1T C1T 109.3(3) . . ?
O1T C1T C2T 104.3(3) . . ?
O1T C1T H1T 110.9 . . ?
C2T C1T H1T 110.9 . . ?
O1T C1T H2T 110.9 . . ?
C2T C1T H2T 110.9 . . ?
H1T C1T H2T 108.9 . . ?
C3T C2T C1T 102.1(3) . . ?
C3T C2T H3T 111.3 . . ?
C1T C2T H3T 111.3 . . ?
C3T C2T H4T 111.3 . . ?
C1T C2T H4T 111.3 . . ?
H3T C2T H4T 109.2 . . ?
C4T C3T C2T 105.6(3) . . ?
C4T C3T H5T 110.6 . . ?
C2T C3T H5T 110.6 . . ?
C4T C3T H6T 110.6 . . ?
C2T C3T H6T 110.6 . . ?
H5T C3T H6T 108.8 . . ?
O1T C4T C3T 106.5(3) . . ?
O1T C4T H7T 110.4 . . ?
C3T C4T H7T 110.4 . . ?
O1T C4T H8T 110.4 . . ?
C3T C4T H8T 110.4 . . ?
H7T C4T H8T 108.6 . . ?
C5T O2T C8T 103.2(3) . . ?
O2T C5T C6T 106.8(3) . . ?
O2T C5T H9T 110.4 . . ?
C6T C5T H9T 110.4 . . ?
O2T C5T H10T 110.4 . . ?
C6T C5T H10T 110.4 . . ?
H9T C5T H10T 108.6 . . ?
C7T C6T C5T 104.6(4) . . ?
C7T C6T H11T 110.8 . . ?
C5T C6T H11T 110.8 . . ?
C7T C6T H12T 110.8 . . ?
C5T C6T H12T 110.8 . . ?
H11T C6T H12T 108.9 . . ?
C6T C7T C8T 103.6(3) . . ?
C6T C7T H13T 111.0 . . ?
C8T C7T H13T 111.0 . . ?
C6T C7T H14T 111.0 . . ?
C8T C7T H14T 111.0 . . ?
H13T C7T H14T 109.0 . . ?
O2T C8T C7T 107.4(3) . . ?
O2T C8T H15T 110.2 . . ?
C7T C8T H15T 110.2 . . ?
O2T C8T H16T 110.2 . . ?
C7T C8T H16T 110.2 . . ?
H15T C8T H16T 108.5 . . ?
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 O5 1.9200(16) . ?
Cu1 O2 1.9222(15) . ?
Cu1 O1 1.9240(16) . ?
Cu1 O6 1.9346(15) . ?
Cu1 N1 2.366(2) . ?
Cu2 O3 1.9160(16) . ?
Cu2 O8 1.9227(16) . ?
Cu2 O7 1.9278(16) . ?
Cu2 O4 1.9295(16) . ?
Cu2 N2 2.343(2) 7_556 ?
O1 C5 1.274(3) . ?
O2 C7 1.268(3) . ?
O3 C14 1.268(3) . ?
O4 C16 1.267(3) . ?
O5 C25 1.271(3) . ?
O6 C27 1.273(3) . ?
O7 C34 1.268(3) . ?
O8 C36 1.266(3) . ?
C1 C4 1.528(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.537(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.522(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.539(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.403(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.498(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.396(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 C14 1.506(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(3) . ?
C15 C16 1.401(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.541(3) . ?
C17 C20 1.513(4) . ?
C17 C19 1.527(4) . ?
C17 C18 1.545(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.536(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.543(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.522(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.537(3) . ?
C25 C26 1.401(3) . ?
C26 C27 1.398(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.506(3) . ?
C28 C33 1.395(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(3) . ?
C32 C34 1.500(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(3) . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.540(3) . ?
C37 C40 1.519(4) . ?
C37 C38 1.525(4) . ?
C37 C39 1.534(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 C41 1.325(3) . ?
N1 C44 1.327(3) . ?
N2 C43 1.326(3) . ?
N2 C42 1.331(3) . ?
N2 Cu2 2.343(2) 7_556 ?
C41 C42 1.383(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O1T C4T 1.388(4) . ?
O1T C1T 1.414(4) . ?
C1T C2T 1.512(5) . ?
C1T H1T 0.9900 . ?
C1T H2T 0.9900 . ?
C2T C3T 1.509(5) . ?
C2T H3T 0.9900 . ?
C2T H4T 0.9900 . ?
C3T C4T 1.509(5) . ?
C3T H5T 0.9900 . ?
C3T H6T 0.9900 . ?
C4T H7T 0.9900 . ?
C4T H8T 0.9900 . ?
O2T C5T 1.369(4) . ?
O2T C8T 1.460(5) . ?
C5T C6T 1.504(5) . ?
C5T H9T 0.9900 . ?
C5T H10T 0.9900 . ?
C6T C7T 1.484(6) . ?
C6T H11T 0.9900 . ?
C6T H12T 0.9900 . ?
C7T C8T 1.485(6) . ?
C7T H13T 0.9900 . ?
C7T H14T 0.9900 . ?
C8T H15T 0.9900 . ?
C8T H16T 0.9900 . ?
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
O5 Cu1 O1 C5 175.8(2) . . . . ?
O2 Cu1 O1 C5 -12.3(2) . . . . ?
N1 Cu1 O1 C5 82.4(2) . . . . ?
O1 Cu1 O2 C7 12.98(19) . . . . ?
O6 Cu1 O2 C7 -170.73(18) . . . . ?
N1 Cu1 O2 C7 -81.91(19) . . . . ?
O7 Cu2 O3 C14 -177.0(2) . . . . ?
O4 Cu2 O3 C14 -8.3(2) . . . . ?
N2 Cu2 O3 C14 84.0(2) 7_556 . . . ?
O3 Cu2 O4 C16 6.4(2) . . . . ?
O8 Cu2 O4 C16 -177.07(19) . . . . ?
O7 Cu2 O4 C16 96.7(4) . . . . ?
N2 Cu2 O4 C16 -86.30(19) 7_556 . . . ?
O1 Cu1 O5 C25 -160.16(19) . . . . ?
O6 Cu1 O5 C25 23.38(19) . . . . ?
N1 Cu1 O5 C25 -65.72(19) . . . . ?
O5 Cu1 O6 C27 -22.27(17) . . . . ?
O2 Cu1 O6 C27 165.74(17) . . . . ?
N1 Cu1 O6 C27 71.32(17) . . . . ?
O3 Cu2 O7 C34 171.3(2) . . . . ?
O8 Cu2 O7 C34 -5.3(2) . . . . ?
O4 Cu2 O7 C34 80.4(4) . . . . ?
N2 Cu2 O7 C34 -96.6(2) 7_556 . . . ?
O7 Cu2 O8 C36 6.62(19) . . . . ?
O4 Cu2 O8 C36 -162.11(19) . . . . ?
N2 Cu2 O8 C36 105.71(19) 7_556 . . . ?
Cu1 O1 C5 C6 7.5(3) . . . . ?
Cu1 O1 C5 C4 -173.68(16) . . . . ?
C3 C4 C5 O1 175.1(2) . . . . ?
C1 C4 C5 O1 53.6(3) . . . . ?
C2 C4 C5 O1 -64.1(3) . . . . ?
C3 C4 C5 C6 -6.0(4) . . . . ?
C1 C4 C5 C6 -127.5(3) . . . . ?
C2 C4 C5 C6 114.8(3) . . . . ?
O1 C5 C6 C7 1.4(4) . . . . ?
C4 C5 C6 C7 -177.4(2) . . . . ?
Cu1 O2 C7 C6 -9.1(3) . . . . ?
Cu1 O2 C7 C8 170.69(14) . . . . ?
C5 C6 C7 O2 -0.5(4) . . . . ?
C5 C6 C7 C8 179.7(2) . . . . ?
O2 C7 C8 C9 176.0(2) . . . . ?
C6 C7 C8 C9 -4.2(3) . . . . ?
O2 C7 C8 C13 -6.0(3) . . . . ?
C6 C7 C8 C13 173.8(2) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
C7 C8 C9 C10 177.1(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C10 C11 C12 C14 -178.6(2) . . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?
C14 C12 C13 C8 178.7(2) . . . . ?
C9 C8 C13 C12 0.1(3) . . . . ?
C7 C8 C13 C12 -178.0(2) . . . . ?
Cu2 O3 C14 C15 7.3(3) . . . . ?
Cu2 O3 C14 C12 -172.77(15) . . . . ?
C11 C12 C14 O3 168.6(2) . . . . ?
C13 C12 C14 O3 -9.3(3) . . . . ?
C11 C12 C14 C15 -11.4(3) . . . . ?
C13 C12 C14 C15 170.7(2) . . . . ?
O3 C14 C15 C16 -1.3(4) . . . . ?
C12 C14 C15 C16 178.7(2) . . . . ?
Cu2 O4 C16 C15 -3.1(3) . . . . ?
Cu2 O4 C16 C17 176.85(16) . . . . ?
C14 C15 C16 O4 -0.9(4) . . . . ?
C14 C15 C16 C17 179.1(2) . . . . ?
O4 C16 C17 C20 -176.1(2) . . . . ?
C15 C16 C17 C20 3.9(3) . . . . ?
O4 C16 C17 C19 -54.6(3) . . . . ?
C15 C16 C17 C19 125.4(3) . . . . ?
O4 C16 C17 C18 63.5(3) . . . . ?
C15 C16 C17 C18 -116.5(3) . . . . ?
Cu1 O5 C25 C26 -14.1(3) . . . . ?
Cu1 O5 C25 C24 166.37(16) . . . . ?
C23 C24 C25 O5 178.6(2) . . . . ?
C21 C24 C25 O5 -59.4(3) . . . . ?
C22 C24 C25 O5 58.2(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C21 C24 C25 C26 121.1(3) . . . . ?
C22 C24 C25 C26 -121.3(3) . . . . ?
O5 C25 C26 C27 -5.0(4) . . . . ?
C24 C25 C26 C27 174.4(2) . . . . ?
Cu1 O6 C27 C26 12.1(3) . . . . ?
Cu1 O6 C27 C28 -168.48(14) . . . . ?
C25 C26 C27 O6 6.0(4) . . . . ?
C25 C26 C27 C28 -173.4(2) . . . . ?
O6 C27 C28 C33 10.9(3) . . . . ?
C26 C27 C28 C33 -169.7(2) . . . . ?
O6 C27 C28 C29 -168.8(2) . . . . ?
C26 C27 C28 C29 10.6(3) . . . . ?
C33 C28 C29 C30 -0.1(4) . . . . ?
C27 C28 C29 C30 179.5(2) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C30 C31 C32 C34 179.0(2) . . . . ?
C29 C28 C33 C32 0.0(3) . . . . ?
C27 C28 C33 C32 -179.7(2) . . . . ?
C31 C32 C33 C28 0.0(3) . . . . ?
C34 C32 C33 C28 -178.8(2) . . . . ?
Cu2 O7 C34 C35 0.7(3) . . . . ?
Cu2 O7 C34 C32 178.93(15) . . . . ?
C31 C32 C34 O7 -173.0(2) . . . . ?
C33 C32 C34 O7 5.8(3) . . . . ?
C31 C32 C34 C35 5.3(3) . . . . ?
C33 C32 C34 C35 -175.9(2) . . . . ?
O7 C34 C35 C36 5.4(4) . . . . ?
C32 C34 C35 C36 -172.8(2) . . . . ?
Cu2 O8 C36 C35 -3.3(3) . . . . ?
Cu2 O8 C36 C37 178.83(15) . . . . ?
C34 C35 C36 O8 -4.0(4) . . . . ?
C34 C35 C36 C37 173.8(2) . . . . ?
O8 C36 C37 C40 -49.0(3) . . . . ?
C35 C36 C37 C40 133.0(3) . . . . ?
O8 C36 C37 C38 -172.0(2) . . . . ?
C35 C36 C37 C38 10.1(3) . . . . ?
O8 C36 C37 C39 68.5(3) . . . . ?
C35 C36 C37 C39 -109.5(3) . . . . ?
O5 Cu1 N1 C41 -51.8(2) . . . . ?
O2 Cu1 N1 C41 128.5(2) . . . . ?
O1 Cu1 N1 C41 35.1(2) . . . . ?
O6 Cu1 N1 C41 -143.6(2) . . . . ?
O5 Cu1 N1 C44 134.0(2) . . . . ?
O2 Cu1 N1 C44 -45.7(2) . . . . ?
O1 Cu1 N1 C44 -139.2(2) . . . . ?
O6 Cu1 N1 C44 42.1(2) . . . . ?
C44 N1 C41 C42 0.1(4) . . . . ?
Cu1 N1 C41 C42 -174.38(19) . . . . ?
C43 N2 C42 C41 -0.7(4) . . . . ?
Cu2 N2 C42 C41 172.35(19) 7_556 . . . ?
N1 C41 C42 N2 0.4(4) . . . . ?
C42 N2 C43 C44 0.5(4) . . . . ?
Cu2 N2 C43 C44 -172.0(2) 7_556 . . . ?
C41 N1 C44 C43 -0.3(4) . . . . ?
Cu1 N1 C44 C43 174.3(2) . . . . ?
N2 C43 C44 N1 0.0(5) . . . . ?
C4T O1T C1T C2T -35.4(4) . . . . ?
O1T C1T C2T C3T 32.6(4) . . . . ?
C1T C2T C3T C4T -19.2(4) . . . . ?
C1T O1T C4T C3T 22.7(4) . . . . ?
C2T C3T C4T O1T -0.8(4) . . . . ?
C8T O2T C5T C6T 38.1(4) . . . . ?
O2T C5T C6T C7T -27.8(5) . . . . ?
C5T C6T C7T C8T 5.5(4) . . . . ?
C5T O2T C8T C7T -34.7(4) . . . . ?
C6T C7T C8T O2T 16.9(4) . . . . ?
