#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:31:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014507.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_7014507
loop_
_publ_author_name
'Yan, Shao-Hua'
'Zheng, Xiang-Jun'
'Li, Li-Cun'
'Yuan, Da-Qiang'
'Jin, Lin-Pei'
_publ_section_title
;
 Self-assembly and characterization of copper 3,4-pyridinedicarboxylate
 complexes based on a variety of polynuclear hydroxo clusters.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1758
_journal_page_last               1767
_journal_paper_doi               10.1039/c0dt00917b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'2(C55 H39 Cu4 N9 O8), 2(C7 H3 N O4), 22(H2 O), 0.5(H4 O2)'
_chemical_formula_sum            'C124 H130 Cu8 N20 O47'
_chemical_formula_weight         3160.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                96.814(3)
_cell_angle_beta                 103.403(2)
_cell_angle_gamma                93.479(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1865(5)
_cell_length_b                   13.2457(5)
_cell_length_c                   18.9036(7)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0535
_cell_measurement_theta_min      2.236
_cell_volume                     3175.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19639
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0389
_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)+(0.0494P)²+1.4677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                9617
_reflns_number_total             12366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00917B.TXT
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7014507
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 0.65235(3) 0.63438(3) 0.170930(18) 0.02672(9) Uani 1 1 d . . .
Cu2 Cu 0.76528(3) 0.57098(3) 0.307629(18) 0.02746(10) Uani 1 1 d . . .
Cu3 Cu 0.73076(3) 0.87141(3) 0.131382(17) 0.02382(9) Uani 1 1 d . . .
Cu4 Cu 0.83524(3) 0.85091(3) 0.277326(18) 0.02657(9) Uani 1 1 d . . .
O1 O 0.78801(17) 0.59271(17) 0.21353(11) 0.0382(5) Uani 1 1 d . . .
H1A H 0.8418 0.6233 0.2052 0.046 Uiso 1 1 d R . .
O2 O 0.62509(16) 0.59905(16) 0.26130(10) 0.0320(5) Uani 1 1 d . . .
H2A H 0.5700 0.5607 0.2589 0.038 Uiso 1 1 d R . .
O3 O 0.87195(15) 0.85615(14) 0.18397(10) 0.0269(4) Uani 1 1 d . . .
H3A H 0.8994 0.8009 0.1757 0.032 Uiso 1 1 d R . .
O4 O 0.69459(15) 0.80793(14) 0.21313(10) 0.0266(4) Uani 1 1 d . . .
H4A H 0.6436 0.8327 0.2273 0.032 Uiso 1 1 d R . .
O5 O 0.8211(2) 1.02021(15) 0.29237(11) 0.0443(6) Uani 1 1 d . . .
O6 O 0.74421(19) 1.03256(15) 0.17577(11) 0.0393(5) Uani 1 1 d . . .
O7 O 0.5988(3) 1.0780(3) 0.3045(2) 0.0946(12) Uani 1 1 d . . .
O8 O 0.6488(3) 1.1837(3) 0.4076(2) 0.1095(14) Uani 1 1 d . . .
O9 O 1.0639(2) 0.6810(2) 0.08752(15) 0.0619(7) Uani 1 1 d . . .
O10 O 0.96646(19) 0.68014(18) 0.16971(14) 0.0509(6) Uani 1 1 d . . .
O11 O 1.2045(2) 0.6999(2) 0.24585(15) 0.0626(7) Uani 1 1 d . . .
O12 O 1.3080(3) 0.5883(3) 0.29445(18) 0.0856(10) Uani 1 1 d . . .
O13 O 1.5138(2) 0.8867(2) 0.26974(15) 0.0638(7) Uani 1 1 d . . .
H13A H 1.5411 0.9437 0.2944 0.077 Uiso 1 1 d R . .
H13B H 1.4659 0.8698 0.2906 0.077 Uiso 1 1 d R . .
O14 O 0.9976(2) 1.0158(2) 0.16023(14) 0.0610(7) Uani 1 1 d . . .
H14A H 0.9591 0.9723 0.1742 0.073 Uiso 1 1 d R . .
H14B H 1.0336 1.0477 0.2008 0.073 Uiso 1 1 d R . .
O15 O 1.2921(2) 0.8865(3) 0.22136(18) 0.0845(10) Uani 1 1 d . . .
H15A H 1.3283 0.8591 0.1938 0.101 Uiso 1 1 d R . .
H15B H 1.2578 0.8382 0.2340 0.101 Uiso 1 1 d R . .
O16 O 1.1291(2) 0.8832(2) 0.09660(16) 0.0661(8) Uani 1 1 d . . .
H16A H 1.1019 0.8219 0.0886 0.079 Uiso 1 1 d R . .
H16B H 1.1155 0.9094 0.1362 0.079 Uiso 1 1 d R . .
O17 O 1.4463(4) 0.7527(5) 0.3735(3) 0.179(2) Uani 1 1 d . . .
H17A H 1.4043 0.7034 0.3481 0.214 Uiso 1 1 d R . .
H17B H 1.5095 0.7393 0.3777 0.214 Uiso 1 1 d R . .
O18 O 1.4534(2) 0.4583(2) 0.26834(15) 0.0674(8) Uani 1 1 d . . .
H18A H 1.4056 0.4904 0.2817 0.081 Uiso 1 1 d R . .
H18B H 1.4535 0.4054 0.2898 0.081 Uiso 1 1 d R . .
O19 O 0.8679(2) 0.1404(2) 0.05644(17) 0.0727(8) Uani 1 1 d . . .
H19A H 0.8948 0.1026 0.0879 0.087 Uiso 1 1 d R . .
H19B H 0.8715 0.1069 0.0160 0.087 Uiso 1 1 d R . .
O20 O 1.1089(3) 0.1671(2) 0.27054(17) 0.0851(10) Uani 1 1 d . . .
H20B H 1.1117 0.2135 0.2434 0.102 Uiso 1 1 d R . .
H20A H 1.1606 0.1792 0.3077 0.102 Uiso 1 1 d R . .
O21 O 1.3117(4) 1.0975(4) 0.3117(3) 0.160(2) Uani 1 1 d . . .
H21A H 1.2962 1.0734 0.2664 0.192 Uiso 1 1 d R . .
H21B H 1.2770 1.0606 0.3333 0.192 Uiso 1 1 d R . .
O22 O 0.4345(4) 1.2998(4) 0.3497(3) 0.148(2) Uani 1 1 d . . .
H22A H 0.3992 1.2677 0.3736 0.177 Uiso 1 1 d R . .
H22B H 0.4794 1.2613 0.3386 0.177 Uiso 1 1 d R . .
O23 O 0.5916(8) 1.3200(6) 0.4850(5) 0.136(4) Uani 0.50 1 d P . .
H23A H 0.5503 1.3180 0.5133 0.163 Uiso 0.50 1 d PR . .
H23B H 0.6315 1.3752 0.4988 0.163 Uiso 0.50 1 d PR . .
O24 O 0.4662(7) 1.0517(8) 0.4274(5) 0.162(4) Uani 0.60 1 d P . .
H24A H 0.4649 1.0255 0.3839 0.194 Uiso 0.60 1 d PR . .
H24B H 0.4037 1.0476 0.4324 0.194 Uiso 0.60 1 d PR . .
O25 O 0.5472(10) 1.1131(11) 0.5030(8) 0.158(6) Uani 0.40 1 d P . .
H25A H 0.5994 1.1447 0.4935 0.189 Uiso 0.40 1 d PR . .
H25B H 0.5528 1.1258 0.5490 0.189 Uiso 0.40 1 d PR . .
N1 N 0.7380(2) 0.57460(18) 0.40860(13) 0.0304(6) Uani 1 1 d . . .
N2 N 0.9163(2) 0.59748(18) 0.36780(13) 0.0284(5) Uani 1 1 d . . .
N3 N 0.8039(2) 0.83657(19) 0.37536(13) 0.0312(6) Uani 1 1 d . . .
N4 N 0.9843(2) 0.86019(18) 0.33841(13) 0.0304(6) Uani 1 1 d . . .
N5 N 0.50178(19) 0.64493(18) 0.11945(13) 0.0274(5) Uani 1 1 d . . .
N6 N 0.66859(19) 0.62913(18) 0.06573(13) 0.0284(5) Uani 1 1 d . . .
N7 N 0.58364(18) 0.87648(17) 0.07113(12) 0.0236(5) Uani 1 1 d . . .
N8 N 0.76236(19) 0.86732(18) 0.03123(12) 0.0275(5) Uani 1 1 d . . .
N9 N 0.7626(2) 1.39280(17) 0.28797(13) 0.0300(6) Uani 1 1 d . . .
N10 N 1.0995(3) 0.3440(3) 0.1887(2) 0.0726(11) Uani 1 1 d . . .
C1 C 0.6464(3) 0.5654(3) 0.42696(18) 0.0440(8) Uani 1 1 d . . .
H1 H 0.5850 0.5529 0.3900 0.053 Uiso 1 1 calc R . .
C2 C 0.6405(3) 0.5739(3) 0.4998(2) 0.0548(10) Uani 1 1 d . . .
H2 H 0.5756 0.5670 0.5110 0.066 Uiso 1 1 calc R . .
C3 C 0.7285(3) 0.5920(3) 0.55457(19) 0.0523(10) Uani 1 1 d . . .
H3 H 0.7241 0.5976 0.6033 0.063 Uiso 1 1 calc R . .
C4 C 0.8272(3) 0.6026(2) 0.53773(16) 0.0373(8) Uani 1 1 d . . .
C5 C 0.9242(3) 0.6249(3) 0.59083(17) 0.0438(9) Uani 1 1 d . . .
H5 H 0.9252 0.6308 0.6405 0.053 Uiso 1 1 calc R . .
C6 C 1.0151(3) 0.6375(2) 0.57002(17) 0.0411(8) Uani 1 1 d . . .
H6 H 1.0775 0.6529 0.6058 0.049 Uiso 1 1 calc R . .
C7 C 1.0174(3) 0.6278(2) 0.49408(16) 0.0328(7) Uani 1 1 d . . .
C8 C 1.1087(3) 0.6410(2) 0.46897(18) 0.0391(8) Uani 1 1 d . . .
H8 H 1.1733 0.6563 0.5023 0.047 Uiso 1 1 calc R . .
C9 C 1.1022(3) 0.6314(3) 0.39558(19) 0.0413(8) Uani 1 1 d . . .
H9 H 1.1626 0.6385 0.3784 0.050 Uiso 1 1 calc R . .
C10 C 1.0038(3) 0.6107(2) 0.34596(17) 0.0354(7) Uani 1 1 d . . .
H10 H 1.0000 0.6061 0.2959 0.042 Uiso 1 1 calc R . .
C11 C 0.9222(2) 0.6055(2) 0.44086(15) 0.0287(6) Uani 1 1 d . . .
C12 C 0.8265(2) 0.5927(2) 0.46294(16) 0.0297(7) Uani 1 1 d . . .
C13 C 0.7126(3) 0.8247(3) 0.39204(18) 0.0418(8) Uani 1 1 d . . .
H13 H 0.6523 0.8118 0.3541 0.050 Uiso 1 1 calc R . .
C14 C 0.7027(3) 0.8306(3) 0.46475(19) 0.0483(9) Uani 1 1 d . . .
H14 H 0.6369 0.8226 0.4745 0.058 Uiso 1 1 calc R . .
C15 C 0.7902(3) 0.8481(3) 0.52079(19) 0.0472(9) Uani 1 1 d . . .
H15 H 0.7844 0.8522 0.5691 0.057 Uiso 1 1 calc R . .
C16 C 0.8896(3) 0.8600(2) 0.50564(16) 0.0384(8) Uani 1 1 d . . .
C17 C 0.9862(3) 0.8801(2) 0.55962(17) 0.0454(9) Uani 1 1 d . . .
H17 H 0.9856 0.8857 0.6090 0.055 Uiso 1 1 calc R . .
C18 C 1.0785(3) 0.8912(2) 0.54098(18) 0.0447(9) Uani 1 1 d . . .
H18 H 1.1403 0.9039 0.5776 0.054 Uiso 1 1 calc R . .
C19 C 1.0825(3) 0.8838(2) 0.46564(17) 0.0369(8) Uani 1 1 d . . .
C20 C 1.1757(3) 0.8939(3) 0.4416(2) 0.0480(9) Uani 1 1 d . . .
H20 H 1.2400 0.9060 0.4755 0.058 Uiso 1 1 calc R . .
C21 C 1.1709(3) 0.8857(3) 0.3685(2) 0.0486(9) Uani 1 1 d . . .
H21 H 1.2322 0.8911 0.3523 0.058 Uiso 1 1 calc R . .
C22 C 1.0739(3) 0.8694(3) 0.31758(19) 0.0417(8) Uani 1 1 d . . .
H22 H 1.0719 0.8648 0.2678 0.050 Uiso 1 1 calc R . .
C23 C 0.9895(3) 0.8657(2) 0.41113(15) 0.0307(7) Uani 1 1 d . . .
C24 C 0.8914(3) 0.8534(2) 0.43107(16) 0.0308(7) Uani 1 1 d . . .
C25 C 0.7539(3) 0.6220(2) 0.03980(18) 0.0361(7) Uani 1 1 d . . .
H25 H 0.8186 0.6249 0.0731 0.043 Uiso 1 1 calc R . .
C26 C 0.7507(3) 0.6105(3) -0.03466(18) 0.0430(8) Uani 1 1 d . . .
H26 H 0.8123 0.6055 -0.0503 0.052 Uiso 1 1 calc R . .
C27 C 0.6576(3) 0.6065(2) -0.08467(18) 0.0416(8) Uani 1 1 d . . .
H27 H 0.6551 0.5993 -0.1346 0.050 Uiso 1 1 calc R . .
C28 C 0.5646(3) 0.6132(2) -0.06029(16) 0.0335(7) Uani 1 1 d . . .
C29 C 0.4623(3) 0.6100(2) -0.10725(17) 0.0424(9) Uani 1 1 d . . .
H29 H 0.4542 0.6023 -0.1579 0.051 Uiso 1 1 calc R . .
C30 C 0.3775(3) 0.6180(2) -0.07954(18) 0.0431(9) Uani 1 1 d . . .
H30 H 0.3117 0.6145 -0.1115 0.052 Uiso 1 1 calc R . .
C31 C 0.3861(2) 0.6318(2) -0.00192(17) 0.0340(7) Uani 1 1 d . . .
C32 C 0.3020(3) 0.6461(2) 0.0310(2) 0.0418(8) Uani 1 1 d . . .
H32 H 0.2347 0.6462 0.0018 0.050 Uiso 1 1 calc R . .
C33 C 0.3189(3) 0.6598(2) 0.1055(2) 0.0413(8) Uani 1 1 d . . .
H33 H 0.2635 0.6706 0.1274 0.050 Uiso 1 1 calc R . .
C34 C 0.4199(3) 0.6577(2) 0.14863(17) 0.0346(7) Uani 1 1 d . . .
H34 H 0.4303 0.6653 0.1994 0.041 Uiso 1 1 calc R . .
C35 C 0.4848(2) 0.6334(2) 0.04533(15) 0.0271(6) Uani 1 1 d . . .
C36 C 0.5755(2) 0.6252(2) 0.01644(15) 0.0274(6) Uani 1 1 d . . .
C37 C 0.8536(3) 0.8618(3) 0.01314(18) 0.0376(7) Uani 1 1 d . . .
H37 H 0.9139 0.8601 0.0499 0.045 Uiso 1 1 calc R . .
C38 C 0.8618(3) 0.8587(3) -0.05936(18) 0.0432(8) Uani 1 1 d . . .
H38 H 0.9269 0.8557 -0.0703 0.052 Uiso 1 1 calc R . .
C39 C 0.7743(3) 0.8600(3) -0.11399(18) 0.0424(8) Uani 1 1 d . . .
H39 H 0.7794 0.8581 -0.1624 0.051 Uiso 1 1 calc R . .
C40 C 0.6762(3) 0.8640(2) -0.09711(16) 0.0310(7) Uani 1 1 d . . .
C41 C 0.5803(3) 0.8646(3) -0.14991(16) 0.0391(8) Uani 1 1 d . . .
H41 H 0.5805 0.8620 -0.1992 0.047 Uiso 1 1 calc R . .
C42 C 0.4880(3) 0.8688(2) -0.12977(16) 0.0370(7) Uani 1 1 d . . .
H42 H 0.4261 0.8687 -0.1655 0.044 Uiso 1 1 calc R . .
C43 C 0.4848(2) 0.8733(2) -0.05458(15) 0.0281(6) Uani 1 1 d . . .
C44 C 0.3924(2) 0.8803(2) -0.02933(18) 0.0333(7) Uani 1 1 d . . .
H44 H 0.3281 0.8807 -0.0624 0.040 Uiso 1 1 calc R . .
C45 C 0.3986(2) 0.8863(2) 0.04349(17) 0.0330(7) Uani 1 1 d . . .
H45 H 0.3382 0.8917 0.0606 0.040 Uiso 1 1 calc R . .
C46 C 0.4952(2) 0.8843(2) 0.09324(16) 0.0301(7) Uani 1 1 d . . .
H46 H 0.4976 0.8887 0.1431 0.036 Uiso 1 1 calc R . .
C47 C 0.5779(2) 0.8723(2) -0.00173(15) 0.0235(6) Uani 1 1 d . . .
C48 C 0.6753(2) 0.8679(2) -0.02323(14) 0.0254(6) Uani 1 1 d . . .
C49 C 0.7796(2) 1.0672(2) 0.24208(16) 0.0302(7) Uani 1 1 d . . .
C50 C 0.7729(2) 1.1809(2) 0.26089(15) 0.0274(6) Uani 1 1 d . . .
C51 C 0.8284(3) 1.2495(2) 0.22989(16) 0.0330(7) Uani 1 1 d . . .
H51 H 0.8702 1.2255 0.1993 0.040 Uiso 1 1 calc R . .
C52 C 0.8212(3) 1.3527(2) 0.24482(16) 0.0331(7) Uani 1 1 d . . .
H52 H 0.8591 1.3970 0.2237 0.040 Uiso 1 1 calc R . .
C53 C 0.7104(2) 1.3270(2) 0.31851(16) 0.0322(7) Uani 1 1 d . . .
H53 H 0.6695 1.3535 0.3490 0.039 Uiso 1 1 calc R . .
C54 C 0.7134(2) 1.2214(2) 0.30756(16) 0.0293(6) Uani 1 1 d . . .
C55 C 0.6471(3) 1.1547(3) 0.3428(2) 0.0495(9) Uani 1 1 d . . .
C56 C 1.0315(3) 0.6448(3) 0.13637(19) 0.0423(8) Uani 1 1 d . . .
C57 C 1.0631(3) 0.5411(3) 0.15417(19) 0.0411(8) Uani 1 1 d . . .
C58 C 0.9994(3) 0.4552(3) 0.1151(2) 0.0568(10) Uani 1 1 d . . .
H58 H 0.9433 0.4627 0.0765 0.068 Uiso 1 1 calc R . .
C59 C 1.0185(4) 0.3606(3) 0.1329(3) 0.0705(14) Uani 1 1 d . . .
H59 H 0.9744 0.3048 0.1060 0.085 Uiso 1 1 calc R . .
C60 C 1.1622(3) 0.4260(3) 0.2231(2) 0.0569(10) Uani 1 1 d . . .
H60 H 1.2196 0.4158 0.2599 0.068 Uiso 1 1 calc R . .
C61 C 1.1496(3) 0.5260(3) 0.20902(19) 0.0430(8) Uani 1 1 d . . .
C62 C 1.2264(3) 0.6118(3) 0.2531(2) 0.0482(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 81.57(8) . . ?
O1 Cu1 N5 167.43(10) . . ?
O2 Cu1 N5 96.56(9) . . ?
O1 Cu1 N6 97.36(9) . . ?
O2 Cu1 N6 163.83(9) . . ?
N5 Cu1 N6 80.96(10) . . ?
O1 Cu1 O4 95.92(9) . . ?
O2 Cu1 O4 95.40(8) . . ?
N5 Cu1 O4 96.63(8) . . ?
N6 Cu1 O4 100.75(8) . . ?
O1 Cu1 Cu2 40.77(6) . . ?
O2 Cu1 Cu2 41.07(6) . . ?
N5 Cu1 Cu2 137.22(7) . . ?
N6 Cu1 Cu2 137.17(7) . . ?
O4 Cu1 Cu2 93.82(5) . . ?
O1 Cu2 O2 81.59(8) . . ?
O1 Cu2 N1 169.92(10) . . ?
O2 Cu2 N1 94.56(9) . . ?
O1 Cu2 N2 98.65(9) . . ?
O2 Cu2 N2 158.96(9) . . ?
N1 Cu2 N2 81.60(10) . . ?
O1 Cu2 N9 95.86(9) . 1_545 ?
O2 Cu2 N9 104.67(9) . 1_545 ?
N1 Cu2 N9 94.12(9) . 1_545 ?
N2 Cu2 N9 96.26(9) . 1_545 ?
O1 Cu2 Cu1 40.87(6) . . ?
O2 Cu2 Cu1 40.99(6) . . ?
N1 Cu2 Cu1 133.76(7) . . ?
N2 Cu2 Cu1 133.69(7) . . ?
N9 Cu2 Cu1 107.20(6) 1_545 . ?
O3 Cu3 O4 82.69(8) . . ?
O3 Cu3 N7 175.27(9) . . ?
O4 Cu3 N7 97.84(9) . . ?
O3 Cu3 N8 95.90(9) . . ?
O4 Cu3 N8 153.66(9) . . ?
N7 Cu3 N8 81.52(9) . . ?
O3 Cu3 O6 91.91(8) . . ?
O4 Cu3 O6 100.55(8) . . ?
N7 Cu3 O6 92.61(9) . . ?
N8 Cu3 O6 105.79(9) . . ?
O3 Cu3 Cu4 43.09(5) . . ?
O4 Cu3 Cu4 44.11(6) . . ?
N7 Cu3 Cu4 139.07(6) . . ?
N8 Cu3 Cu4 138.87(7) . . ?
O6 Cu3 Cu4 83.02(5) . . ?
O3 Cu4 O4 82.56(8) . . ?
O3 Cu4 N3 175.66(9) . . ?
O4 Cu4 N3 99.13(9) . . ?
O3 Cu4 N4 95.82(9) . . ?
O4 Cu4 N4 166.67(9) . . ?
N3 Cu4 N4 81.61(10) . . ?
O3 Cu4 O5 91.87(8) . . ?
O4 Cu4 O5 97.99(8) . . ?
N3 Cu4 O5 91.86(9) . . ?
N4 Cu4 O5 95.28(9) . . ?
O3 Cu4 Cu3 42.78(6) . . ?
O4 Cu4 Cu3 44.28(5) . . ?
N3 Cu4 Cu3 140.24(8) . . ?
N4 Cu4 Cu3 137.81(7) . . ?
O5 Cu4 Cu3 81.28(5) . . ?
Cu2 O1 Cu1 98.36(10) . . ?
Cu2 O1 H1A 127.0 . . ?
Cu1 O1 H1A 118.5 . . ?
Cu1 O2 Cu2 97.94(9) . . ?
Cu1 O2 H2A 118.1 . . ?
Cu2 O2 H2A 124.8 . . ?
Cu3 O3 Cu4 94.12(8) . . ?
Cu3 O3 H3A 120.0 . . ?
Cu4 O3 H3A 105.2 . . ?
Cu4 O4 Cu3 91.61(8) . . ?
Cu4 O4 Cu1 117.80(9) . . ?
Cu3 O4 Cu1 106.66(8) . . ?
Cu4 O4 H4A 116.2 . . ?
Cu3 O4 H4A 113.6 . . ?
Cu1 O4 H4A 109.5 . . ?
C49 O5 Cu4 123.44(19) . . ?
C49 O6 Cu3 124.43(18) . . ?
H13A O13 H13B 103.3 . . ?
H14A O14 H14B 102.1 . . ?
H15A O15 H15B 106.9 . . ?
H16A O16 H16B 105.9 . . ?
H17A O17 H17B 110.9 . . ?
H18A O18 H18B 103.1 . . ?
H19A O19 H19B 103.0 . . ?
H20B O20 H20A 108.4 . . ?
H21A O21 H21B 107.7 . . ?
H22A O22 H22B 107.7 . . ?
H23A O23 H23B 107.7 . . ?
O25 O24 H24A 141.6 . . ?
O25 O24 H24B 110.6 . . ?
H24A O24 H24B 107.7 . . ?
O24 O25 H25A 111.6 . . ?
O24 O25 H25B 140.6 . . ?
H25A O25 H25B 107.7 . . ?
C1 N1 C12 118.4(3) . . ?
C1 N1 Cu2 128.6(2) . . ?
C12 N1 Cu2 113.0(2) . . ?
C10 N2 C11 118.5(3) . . ?
C10 N2 Cu2 129.8(2) . . ?
C11 N2 Cu2 111.6(2) . . ?
C13 N3 C24 118.1(3) . . ?
C13 N3 Cu4 129.2(2) . . ?
C24 N3 Cu4 112.2(2) . . ?
C22 N4 C23 117.9(3) . . ?
C22 N4 Cu4 129.4(2) . . ?
C23 N4 Cu4 112.5(2) . . ?
C34 N5 C35 118.0(3) . . ?
C34 N5 Cu1 128.7(2) . . ?
C35 N5 Cu1 113.2(2) . . ?
C25 N6 C36 117.6(3) . . ?
C25 N6 Cu1 129.9(2) . . ?
C36 N6 Cu1 112.33(19) . . ?
C46 N7 C47 117.8(2) . . ?
C46 N7 Cu3 129.23(19) . . ?
C47 N7 Cu3 113.01(18) . . ?
C37 N8 C48 118.1(2) . . ?
C37 N8 Cu3 129.2(2) . . ?
C48 N8 Cu3 112.66(19) . . ?
C52 N9 C53 116.6(2) . . ?
C52 N9 Cu2 117.54(19) . 1_565 ?
C53 N9 Cu2 125.76(19) . 1_565 ?
C60 N10 C59 115.8(4) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C12 C4 C3 116.2(3) . . ?
C12 C4 C5 119.2(3) . . ?
C3 C4 C5 124.6(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C11 117.3(3) . . ?
C8 C7 C6 124.3(3) . . ?
C11 C7 C6 118.4(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 C7 122.6(3) . . ?
N2 C11 C12 117.4(3) . . ?
C7 C11 C12 120.0(3) . . ?
N1 C12 C4 123.5(3) . . ?
N1 C12 C11 116.4(3) . . ?
C4 C12 C11 120.1(3) . . ?
N3 C13 C14 122.6(3) . . ?
N3 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C24 C16 C15 116.4(3) . . ?
C24 C16 C17 118.6(3) . . ?
C15 C16 C17 125.0(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C23 C19 C20 116.4(3) . . ?
C23 C19 C18 119.3(3) . . ?
C20 C19 C18 124.3(3) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 121.8(3) . . ?
N4 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
N4 C23 C19 124.0(3) . . ?
N4 C23 C24 116.1(3) . . ?
C19 C23 C24 119.8(3) . . ?
N3 C24 C16 123.4(3) . . ?
N3 C24 C23 116.8(3) . . ?
C16 C24 C23 119.8(3) . . ?
N6 C25 C26 122.9(3) . . ?
N6 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C36 116.6(3) . . ?
C27 C28 C29 124.8(3) . . ?
C36 C28 C29 118.6(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C35 C31 C32 116.6(3) . . ?
C35 C31 C30 118.7(3) . . ?
C32 C31 C30 124.7(3) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
N5 C34 C33 122.2(3) . . ?
N5 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
N5 C35 C31 123.6(3) . . ?
N5 C35 C36 116.2(3) . . ?
C31 C35 C36 120.2(3) . . ?
N6 C36 C28 123.4(3) . . ?
N6 C36 C35 116.8(2) . . ?
C28 C36 C35 119.8(3) . . ?
N8 C37 C38 122.0(3) . . ?
N8 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C48 C40 C39 116.6(3) . . ?
C48 C40 C41 119.1(3) . . ?
C39 C40 C41 124.3(3) . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C47 C43 C44 116.9(3) . . ?
C47 C43 C42 119.0(3) . . ?
C44 C43 C42 124.0(3) . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
N7 C46 C45 121.8(3) . . ?
N7 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
N7 C47 C43 123.8(3) . . ?
N7 C47 C48 116.2(2) . . ?
C43 C47 C48 120.0(2) . . ?
N8 C48 C40 123.6(3) . . ?
N8 C48 C47 116.6(2) . . ?
C40 C48 C47 119.8(3) . . ?
O5 C49 O6 127.5(3) . . ?
O5 C49 C50 117.6(2) . . ?
O6 C49 C50 114.8(2) . . ?
C54 C50 C51 117.5(3) . . ?
C54 C50 C49 123.5(3) . . ?
C51 C50 C49 119.0(3) . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
N9 C52 C51 123.5(3) . . ?
N9 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
N9 C53 C54 124.3(3) . . ?
N9 C53 H53 117.9 . . ?
C54 C53 H53 117.9 . . ?
C50 C54 C53 118.2(3) . . ?
C50 C54 C55 122.5(3) . . ?
C53 C54 C55 119.2(3) . . ?
O7 C55 O8 127.1(4) . . ?
O7 C55 C54 116.9(4) . . ?
O8 C55 C54 116.0(4) . . ?
O9 C56 O10 127.3(3) . . ?
O9 C56 C57 118.1(3) . . ?
O10 C56 C57 114.3(3) . . ?
C58 C57 C61 117.8(3) . . ?
C58 C57 C56 117.8(3) . . ?
C61 C57 C56 124.3(3) . . ?
C59 C58 C57 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 N10 122.8(4) . . ?
C58 C59 H59 118.6 . . ?
N10 C59 H59 118.6 . . ?
N10 C60 C61 125.7(4) . . ?
N10 C60 H60 117.1 . . ?
C61 C60 H60 117.1 . . ?
C60 C61 C57 117.1(4) . . ?
C60 C61 C62 119.9(4) . . ?
C57 C61 C62 123.0(3) . . ?
O11 C62 O12 125.1(4) . . ?
O11 C62 C61 117.6(3) . . ?
O12 C62 C61 117.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.926(2) . ?
Cu1 O2 1.9288(19) . ?
Cu1 N5 2.020(2) . ?
Cu1 N6 2.043(2) . ?
Cu1 O4 2.3312(19) . ?
Cu1 Cu2 2.9126(5) . ?
Cu2 O1 1.922(2) . ?
Cu2 O2 1.932(2) . ?
Cu2 N1 2.018(2) . ?
Cu2 N2 2.038(3) . ?
Cu2 N9 2.342(2) 1_545 ?
Cu3 O3 1.9315(19) . ?
Cu3 O4 1.9810(18) . ?
Cu3 N7 2.019(2) . ?
Cu3 N8 2.026(2) . ?
Cu3 O6 2.180(2) . ?
Cu3 Cu4 2.8363(5) . ?
Cu4 O3 1.9428(18) . ?
Cu4 O4 1.9751(19) . ?
Cu4 N3 2.017(2) . ?
Cu4 N4 2.024(3) . ?
Cu4 O5 2.251(2) . ?
O1 H1A 0.8502 . ?
O2 H2A 0.8500 . ?
O3 H3A 0.8500 . ?
O4 H4A 0.8499 . ?
O5 C49 1.237(3) . ?
O6 C49 1.251(3) . ?
O7 C55 1.223(5) . ?
O8 C55 1.234(5) . ?
O9 C56 1.237(4) . ?
O10 C56 1.257(4) . ?
O11 C62 1.234(4) . ?
O12 C62 1.254(5) . ?
O13 H13A 0.8502 . ?
O13 H13B 0.8499 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8500 . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8500 . ?
O16 H16A 0.8497 . ?
O16 H16B 0.8498 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8499 . ?
O18 H18A 0.8499 . ?
O18 H18B 0.8500 . ?
O19 H19A 0.8500 . ?
O19 H19B 0.8499 . ?
O20 H20B 0.8502 . ?
O20 H20A 0.8499 . ?
O21 H21A 0.8500 . ?
O21 H21B 0.8499 . ?
O22 H22A 0.8499 . ?
O22 H22B 0.8499 . ?
O23 H23A 0.8500 . ?
O23 H23B 0.8500 . ?
O24 O25 1.660(16) . ?
O24 H24A 0.8501 . ?
O24 H24B 0.8500 . ?
O25 H25A 0.8498 . ?
O25 H25B 0.8500 . ?
N1 C1 1.334(4) . ?
N1 C12 1.351(4) . ?
N2 C10 1.321(4) . ?
N2 C11 1.356(4) . ?
N3 C13 1.319(4) . ?
N3 C24 1.356(4) . ?
N4 C22 1.333(4) . ?
N4 C23 1.353(4) . ?
N5 C34 1.333(4) . ?
N5 C35 1.355(4) . ?
N6 C25 1.332(4) . ?
N6 C36 1.352(4) . ?
N7 C46 1.333(4) . ?
N7 C47 1.356(3) . ?
N8 C37 1.329(4) . ?
N8 C48 1.354(4) . ?
N9 C52 1.335(4) . ?
N9 C53 1.341(4) . ?
N9 Cu2 2.342(2) 1_565 ?
N10 C60 1.327(6) . ?
N10 C59 1.365(6) . ?
C1 C2 1.390(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.351(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(5) . ?
C3 H3 0.9300 . ?
C4 C12 1.402(4) . ?
C4 C5 1.421(5) . ?
C5 C6 1.353(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(5) . ?
C7 C11 1.405(4) . ?
C8 C9 1.360(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.425(4) . ?
C13 C14 1.404(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(5) . ?
C15 H15 0.9300 . ?
C16 C24 1.408(4) . ?
C16 C17 1.423(5) . ?
C17 C18 1.348(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.429(5) . ?
C18 H18 0.9300 . ?
C19 C23 1.394(4) . ?
C19 C20 1.410(5) . ?
C20 C21 1.360(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.434(5) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(5) . ?
C27 H27 0.9300 . ?
C28 C36 1.413(4) . ?
C28 C29 1.428(5) . ?
C29 C30 1.345(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.434(5) . ?
C30 H30 0.9300 . ?
C31 C35 1.395(4) . ?
C31 C32 1.404(5) . ?
C32 C33 1.362(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.429(4) . ?
C37 C38 1.395(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.361(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.405(5) . ?
C39 H39 0.9300 . ?
C40 C48 1.394(4) . ?
C40 C41 1.419(4) . ?
C41 C42 1.359(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.426(4) . ?
C42 H42 0.9300 . ?
C43 C47 1.394(4) . ?
C43 C44 1.411(4) . ?
C44 C45 1.352(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.400(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.436(4) . ?
C49 C50 1.519(4) . ?
C50 C54 1.393(4) . ?
C50 C51 1.396(4) . ?
C51 C52 1.377(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.394(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.518(5) . ?
C56 C57 1.512(5) . ?
C57 C58 1.394(5) . ?
C57 C61 1.395(5) . ?
C58 C59 1.359(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.394(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.502(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O10 0.85 2.05 2.892(3) 170.6 .
O2 H2A O18 0.85 2.04 2.882(3) 169.8 1_455
O3 H3A O10 0.85 1.88 2.724(3) 173.1 .
O4 H4A O13 0.85 2.18 3.023(3) 175.3 1_455
O13 H13A O7 0.85 1.86 2.652(4) 153.6 1_655
O13 H13B O17 0.85 2.37 3.037(6) 135.2 .
O13 H13B O15 0.85 2.40 2.853(4) 114.0 .
O14 H14A O3 0.85 1.92 2.750(3) 166.5 .
O14 H14B O20 0.85 1.98 2.784(4) 156.6 1_565
O15 H15B O11 0.85 1.98 2.799(4) 161.8 .
O16 H16A O9 0.85 1.90 2.735(4) 168.1 .
O16 H16B O14 0.85 2.25 2.895(4) 133.0 .
O17 H17A O12 0.85 1.94 2.790(6) 177.3 .
O17 H17A O11 0.85 2.88 3.499(5) 131.4 .
O18 H18A O12 0.85 1.92 2.743(4) 164.1 .
O18 H18B O22 0.85 1.94 2.777(5) 167.9 1_645
O19 H19A O14 0.85 2.18 3.008(4) 166.3 1_545
O19 H19B O16 0.85 2.15 2.882(4) 144.8 2_765
O20 H20B N10 0.85 2.11 2.951(5) 168.3 .
O20 H20A O21 0.85 2.31 2.849(7) 121.1 1_545
O21 H21A O15 0.85 2.51 3.061(7) 123.0 .
O22 H22A O21 0.85 2.49 2.965(8) 116.0 1_455
O22 H22B O8 0.85 2.64 3.322(7) 137.8 .
O23 H23A O17 0.85 2.43 3.085(11) 134.6 2_776
O24 H24A O7 0.85 2.68 3.253(7) 126.0 .
O24 H24A O13 0.85 2.88 3.680(10) 157.3 1_455
O25 H25A O8 0.85 1.99 2.701(10) 140.0 .
O25 H25A O23 0.85 2.35 2.845(16) 117.3 .
O25 H25B O17 0.85 2.04 2.743(18) 139.3 2_776
loop_
_geom_torsion_atom_site_label_1
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_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
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_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 Cu2 O1 171.55(14) . . . . ?
N5 Cu1 Cu2 O1 161.33(15) . . . . ?
N6 Cu1 Cu2 O1 15.69(14) . . . . ?
O4 Cu1 Cu2 O1 -94.62(12) . . . . ?
O1 Cu1 Cu2 O2 -171.55(14) . . . . ?
N5 Cu1 Cu2 O2 -10.22(13) . . . . ?
N6 Cu1 Cu2 O2 -155.86(14) . . . . ?
O4 Cu1 Cu2 O2 93.83(10) . . . . ?
O1 Cu1 Cu2 N1 167.59(14) . . . . ?
O2 Cu1 Cu2 N1 -20.86(13) . . . . ?
N5 Cu1 Cu2 N1 -31.08(14) . . . . ?
N6 Cu1 Cu2 N1 -176.72(14) . . . . ?
O4 Cu1 Cu2 N1 72.97(11) . . . . ?
O1 Cu1 Cu2 N2 38.17(14) . . . . ?
O2 Cu1 Cu2 N2 -150.28(13) . . . . ?
N5 Cu1 Cu2 N2 -160.50(13) . . . . ?
N6 Cu1 Cu2 N2 53.86(14) . . . . ?
O4 Cu1 Cu2 N2 -56.45(11) . . . . ?
O1 Cu1 Cu2 N9 -78.79(13) . . . 1_545 ?
O2 Cu1 Cu2 N9 92.76(12) . . . 1_545 ?
N5 Cu1 Cu2 N9 82.54(12) . . . 1_545 ?
N6 Cu1 Cu2 N9 -63.10(12) . . . 1_545 ?
O4 Cu1 Cu2 N9 -173.42(8) . . . 1_545 ?
O4 Cu3 Cu4 O3 146.61(12) . . . . ?
N7 Cu3 Cu4 O3 173.71(13) . . . . ?
N8 Cu3 Cu4 O3 5.69(13) . . . . ?
O6 Cu3 Cu4 O3 -100.37(11) . . . . ?
O3 Cu3 Cu4 O4 -146.61(12) . . . . ?
N7 Cu3 Cu4 O4 27.10(12) . . . . ?
N8 Cu3 Cu4 O4 -140.91(13) . . . . ?
O6 Cu3 Cu4 O4 113.02(11) . . . . ?
O3 Cu3 Cu4 N3 -175.28(14) . . . . ?
O4 Cu3 Cu4 N3 -28.67(14) . . . . ?
N7 Cu3 Cu4 N3 -1.57(15) . . . . ?
N8 Cu3 Cu4 N3 -169.59(15) . . . . ?
O6 Cu3 Cu4 N3 84.35(13) . . . . ?
O3 Cu3 Cu4 N4 14.12(13) . . . . ?
O4 Cu3 Cu4 N4 160.73(13) . . . . ?
N7 Cu3 Cu4 N4 -172.17(14) . . . . ?
N8 Cu3 Cu4 N4 19.82(15) . . . . ?
O6 Cu3 Cu4 N4 -86.25(12) . . . . ?
O3 Cu3 Cu4 O5 102.37(11) . . . . ?
O4 Cu3 Cu4 O5 -111.02(11) . . . . ?
N7 Cu3 Cu4 O5 -83.92(12) . . . . ?
N8 Cu3 Cu4 O5 108.06(12) . . . . ?
O6 Cu3 Cu4 O5 2.00(10) . . . . ?
O2 Cu2 O1 Cu1 5.59(9) . . . . ?
N1 Cu2 O1 Cu1 -62.5(6) . . . . ?
N2 Cu2 O1 Cu1 -153.13(10) . . . . ?
N9 Cu2 O1 Cu1 109.61(10) 1_545 . . . ?
O2 Cu1 O1 Cu2 -5.60(9) . . . . ?
N5 Cu1 O1 Cu2 -87.9(4) . . . . ?
N6 Cu1 O1 Cu2 -169.32(10) . . . . ?
O4 Cu1 O1 Cu2 89.00(9) . . . . ?
O1 Cu1 O2 Cu2 5.57(9) . . . . ?
N5 Cu1 O2 Cu2 173.04(9) . . . . ?
N6 Cu1 O2 Cu2 92.9(3) . . . . ?
O4 Cu1 O2 Cu2 -89.63(9) . . . . ?
O1 Cu2 O2 Cu1 -5.58(9) . . . . ?
N1 Cu2 O2 Cu1 165.05(9) . . . . ?
N2 Cu2 O2 Cu1 86.6(3) . . . . ?
N9 Cu2 O2 Cu1 -99.47(9) 1_545 . . . ?
O4 Cu3 O3 Cu4 -22.72(8) . . . . ?
N8 Cu3 O3 Cu4 -176.24(9) . . . . ?
O6 Cu3 O3 Cu4 77.67(9) . . . . ?
O4 Cu4 O3 Cu3 22.80(8) . . . . ?
N4 Cu4 O3 Cu3 -170.52(9) . . . . ?
O5 Cu4 O3 Cu3 -75.02(9) . . . . ?
O3 Cu4 O4 Cu3 -22.15(8) . . . . ?
N3 Cu4 O4 Cu3 161.89(9) . . . . ?
N4 Cu4 O4 Cu3 -106.0(4) . . . . ?
O5 Cu4 O4 Cu3 68.70(9) . . . . ?
O3 Cu4 O4 Cu1 87.67(10) . . . . ?
N3 Cu4 O4 Cu1 -88.29(11) . . . . ?
N4 Cu4 O4 Cu1 3.8(4) . . . . ?
O5 Cu4 O4 Cu1 178.52(9) . . . . ?
Cu3 Cu4 O4 Cu1 109.82(11) . . . . ?
O3 Cu3 O4 Cu4 22.28(8) . . . . ?
N7 Cu3 O4 Cu4 -162.46(8) . . . . ?
N8 Cu3 O4 Cu4 110.82(19) . . . . ?
O6 Cu3 O4 Cu4 -68.31(9) . . . . ?
O3 Cu3 O4 Cu1 -97.42(9) . . . . ?
N7 Cu3 O4 Cu1 77.84(9) . . . . ?
N8 Cu3 O4 Cu1 -8.9(2) . . . . ?
O6 Cu3 O4 Cu1 171.99(8) . . . . ?
Cu4 Cu3 O4 Cu1 -119.70(11) . . . . ?
O1 Cu1 O4 Cu4 -3.93(10) . . . . ?
O2 Cu1 O4 Cu4 78.12(10) . . . . ?
N5 Cu1 O4 Cu4 175.38(10) . . . . ?
N6 Cu1 O4 Cu4 -102.60(11) . . . . ?
Cu2 Cu1 O4 Cu4 36.94(9) . . . . ?
O1 Cu1 O4 Cu3 97.07(9) . . . . ?
O2 Cu1 O4 Cu3 179.12(9) . . . . ?
N5 Cu1 O4 Cu3 -83.62(10) . . . . ?
N6 Cu1 O4 Cu3 -1.60(11) . . . . ?
Cu2 Cu1 O4 Cu3 137.94(7) . . . . ?
O3 Cu4 O5 C49 41.4(3) . . . . ?
O4 Cu4 O5 C49 -41.4(3) . . . . ?
N3 Cu4 O5 C49 -140.8(3) . . . . ?
N4 Cu4 O5 C49 137.4(3) . . . . ?
Cu3 Cu4 O5 C49 -0.2(3) . . . . ?
O3 Cu3 O6 C49 -47.4(3) . . . . ?
O4 Cu3 O6 C49 35.5(3) . . . . ?
N7 Cu3 O6 C49 134.0(3) . . . . ?
N8 Cu3 O6 C49 -144.1(3) . . . . ?
Cu4 Cu3 O6 C49 -5.1(3) . . . . ?
O1 Cu2 N1 C1 85.9(6) . . . . ?
O2 Cu2 N1 C1 18.9(3) . . . . ?
N2 Cu2 N1 C1 178.0(3) . . . . ?
N9 Cu2 N1 C1 -86.2(3) 1_545 . . . ?
Cu1 Cu2 N1 C1 32.4(3) . . . . ?
O1 Cu2 N1 C12 -91.5(6) . . . . ?
O2 Cu2 N1 C12 -158.5(2) . . . . ?
N2 Cu2 N1 C12 0.67(19) . . . . ?
N9 Cu2 N1 C12 96.4(2) 1_545 . . . ?
Cu1 Cu2 N1 C12 -144.95(16) . . . . ?
O1 Cu2 N2 C10 -8.6(3) . . . . ?
O2 Cu2 N2 C10 -97.7(3) . . . . ?
N1 Cu2 N2 C10 -178.4(3) . . . . ?
N9 Cu2 N2 C10 88.3(3) 1_545 . . . ?
Cu1 Cu2 N2 C10 -32.8(3) . . . . ?
O1 Cu2 N2 C11 168.80(19) . . . . ?
O2 Cu2 N2 C11 79.8(3) . . . . ?
N1 Cu2 N2 C11 -1.01(19) . . . . ?
N9 Cu2 N2 C11 -94.27(19) 1_545 . . . ?
Cu1 Cu2 N2 C11 144.66(15) . . . . ?
O4 Cu4 N3 C13 -13.3(3) . . . . ?
N4 Cu4 N3 C13 -179.9(3) . . . . ?
O5 Cu4 N3 C13 85.1(3) . . . . ?
Cu3 Cu4 N3 C13 6.5(3) . . . . ?
O4 Cu4 N3 C24 174.60(19) . . . . ?
N4 Cu4 N3 C24 8.07(19) . . . . ?
O5 Cu4 N3 C24 -87.0(2) . . . . ?
Cu3 Cu4 N3 C24 -165.56(14) . . . . ?
O3 Cu4 N4 C22 1.5(3) . . . . ?
O4 Cu4 N4 C22 83.8(5) . . . . ?
N3 Cu4 N4 C22 178.0(3) . . . . ?
O5 Cu4 N4 C22 -90.9(3) . . . . ?
Cu3 Cu4 N4 C22 -8.1(3) . . . . ?
O3 Cu4 N4 C23 175.75(19) . . . . ?
O4 Cu4 N4 C23 -102.0(4) . . . . ?
N3 Cu4 N4 C23 -7.78(19) . . . . ?
O5 Cu4 N4 C23 83.3(2) . . . . ?
Cu3 Cu4 N4 C23 166.16(15) . . . . ?
O1 Cu1 N5 C34 100.2(5) . . . . ?
O2 Cu1 N5 C34 19.6(3) . . . . ?
N6 Cu1 N5 C34 -176.5(3) . . . . ?
O4 Cu1 N5 C34 -76.6(2) . . . . ?
Cu2 Cu1 N5 C34 26.3(3) . . . . ?
O1 Cu1 N5 C35 -77.2(5) . . . . ?
O2 Cu1 N5 C35 -157.78(19) . . . . ?
N6 Cu1 N5 C35 6.10(19) . . . . ?
O4 Cu1 N5 C35 105.99(19) . . . . ?
Cu2 Cu1 N5 C35 -151.04(15) . . . . ?
O1 Cu1 N6 C25 -13.3(3) . . . . ?
O2 Cu1 N6 C25 -98.3(4) . . . . ?
N5 Cu1 N6 C25 179.3(3) . . . . ?
O4 Cu1 N6 C25 84.2(3) . . . . ?
Cu2 Cu1 N6 C25 -23.5(3) . . . . ?
O1 Cu1 N6 C36 161.57(19) . . . . ?
O2 Cu1 N6 C36 76.5(4) . . . . ?
N5 Cu1 N6 C36 -5.85(18) . . . . ?
O4 Cu1 N6 C36 -100.94(19) . . . . ?
Cu2 Cu1 N6 C36 151.31(15) . . . . ?
O4 Cu3 N7 C46 29.0(2) . . . . ?
N8 Cu3 N7 C46 -177.6(2) . . . . ?
O6 Cu3 N7 C46 -72.0(2) . . . . ?
Cu4 Cu3 N7 C46 10.3(3) . . . . ?
O4 Cu3 N7 C47 -151.88(18) . . . . ?
N8 Cu3 N7 C47 1.52(18) . . . . ?
O6 Cu3 N7 C47 107.10(19) . . . . ?
Cu4 Cu3 N7 C47 -170.55(14) . . . . ?
O3 Cu3 N8 C37 -3.4(3) . . . . ?
O4 Cu3 N8 C37 -88.8(3) . . . . ?
N7 Cu3 N8 C37 -179.4(3) . . . . ?
O6 Cu3 N8 C37 90.3(3) . . . . ?
Cu4 Cu3 N8 C37 -7.3(3) . . . . ?
O3 Cu3 N8 C48 174.85(18) . . . . ?
O4 Cu3 N8 C48 89.4(3) . . . . ?
N7 Cu3 N8 C48 -1.15(18) . . . . ?
O6 Cu3 N8 C48 -91.48(19) . . . . ?
Cu4 Cu3 N8 C48 170.94(14) . . . . ?
C12 N1 C1 C2 0.0(5) . . . . ?
Cu2 N1 C1 C2 -177.2(3) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C12 -0.3(5) . . . . ?
C2 C3 C4 C5 178.0(4) . . . . ?
C12 C4 C5 C6 0.7(5) . . . . ?
C3 C4 C5 C6 -177.5(4) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C5 C6 C7 C11 0.6(5) . . . . ?
C11 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C8 C9 -179.1(3) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C11 N2 C10 C9 0.8(4) . . . . ?
Cu2 N2 C10 C9 178.1(2) . . . . ?
C8 C9 C10 N2 -1.7(5) . . . . ?
C10 N2 C11 C7 0.3(4) . . . . ?
Cu2 N2 C11 C7 -177.4(2) . . . . ?
C10 N2 C11 C12 179.0(3) . . . . ?
Cu2 N2 C11 C12 1.2(3) . . . . ?
C8 C7 C11 N2 -0.5(4) . . . . ?
C6 C7 C11 N2 178.3(3) . . . . ?
C8 C7 C11 C12 -179.1(3) . . . . ?
C6 C7 C11 C12 -0.3(4) . . . . ?
C1 N1 C12 C4 -0.2(4) . . . . ?
Cu2 N1 C12 C4 177.4(2) . . . . ?
C1 N1 C12 C11 -177.9(3) . . . . ?
Cu2 N1 C12 C11 -0.2(3) . . . . ?
C3 C4 C12 N1 0.4(5) . . . . ?
C5 C4 C12 N1 -178.0(3) . . . . ?
C3 C4 C12 C11 178.0(3) . . . . ?
C5 C4 C12 C11 -0.4(4) . . . . ?
N2 C11 C12 N1 -0.7(4) . . . . ?
C7 C11 C12 N1 178.0(3) . . . . ?
N2 C11 C12 C4 -178.4(3) . . . . ?
C7 C11 C12 C4 0.2(4) . . . . ?
C24 N3 C13 C14 1.2(5) . . . . ?
Cu4 N3 C13 C14 -170.5(2) . . . . ?
N3 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C24 0.4(5) . . . . ?
C14 C15 C16 C17 179.0(3) . . . . ?
C24 C16 C17 C18 -1.0(5) . . . . ?
C15 C16 C17 C18 -179.6(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C23 0.6(5) . . . . ?
C17 C18 C19 C20 -179.6(3) . . . . ?
C23 C19 C20 C21 0.1(5) . . . . ?
C18 C19 C20 C21 -179.8(3) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C23 N4 C22 C21 -1.0(5) . . . . ?
Cu4 N4 C22 C21 173.0(2) . . . . ?
C20 C21 C22 N4 -0.7(5) . . . . ?
C22 N4 C23 C19 2.3(4) . . . . ?
Cu4 N4 C23 C19 -172.7(2) . . . . ?
C22 N4 C23 C24 -178.8(3) . . . . ?
Cu4 N4 C23 C24 6.2(3) . . . . ?
C20 C19 C23 N4 -1.9(4) . . . . ?
C18 C19 C23 N4 178.0(3) . . . . ?
C20 C19 C23 C24 179.3(3) . . . . ?
C18 C19 C23 C24 -0.8(4) . . . . ?
C13 N3 C24 C16 -0.8(4) . . . . ?
Cu4 N3 C24 C16 172.2(2) . . . . ?
C13 N3 C24 C23 179.8(3) . . . . ?
Cu4 N3 C24 C23 -7.2(3) . . . . ?
C15 C16 C24 N3 0.0(4) . . . . ?
C17 C16 C24 N3 -178.6(3) . . . . ?
C15 C16 C24 C23 179.4(3) . . . . ?
C17 C16 C24 C23 0.7(4) . . . . ?
N4 C23 C24 N3 0.6(4) . . . . ?
C19 C23 C24 N3 179.6(3) . . . . ?
N4 C23 C24 C16 -178.8(3) . . . . ?
C19 C23 C24 C16 0.2(4) . . . . ?
C36 N6 C25 C26 -0.3(4) . . . . ?
Cu1 N6 C25 C26 174.3(2) . . . . ?
N6 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C36 0.8(4) . . . . ?
C26 C27 C28 C29 179.9(3) . . . . ?
C27 C28 C29 C30 -179.3(3) . . . . ?
C36 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C29 C30 C31 C35 -2.2(5) . . . . ?
C29 C30 C31 C32 176.5(3) . . . . ?
C35 C31 C32 C33 -0.5(4) . . . . ?
C30 C31 C32 C33 -179.2(3) . . . . ?
C31 C32 C33 C34 -1.2(5) . . . . ?
C35 N5 C34 C33 -0.3(4) . . . . ?
Cu1 N5 C34 C33 -177.6(2) . . . . ?
C32 C33 C34 N5 1.7(5) . . . . ?
C34 N5 C35 C31 -1.5(4) . . . . ?
Cu1 N5 C35 C31 176.2(2) . . . . ?
C34 N5 C35 C36 176.9(2) . . . . ?
Cu1 N5 C35 C36 -5.4(3) . . . . ?
C32 C31 C35 N5 1.9(4) . . . . ?
C30 C31 C35 N5 -179.3(3) . . . . ?
C32 C31 C35 C36 -176.5(3) . . . . ?
C30 C31 C35 C36 2.3(4) . . . . ?
C25 N6 C36 C28 0.6(4) . . . . ?
Cu1 N6 C36 C28 -175.0(2) . . . . ?
C25 N6 C36 C35 -179.7(3) . . . . ?
Cu1 N6 C36 C35 4.7(3) . . . . ?
C27 C28 C36 N6 -0.8(4) . . . . ?
C29 C28 C36 N6 180.0(3) . . . . ?
C27 C28 C36 C35 179.5(3) . . . . ?
C29 C28 C36 C35 0.3(4) . . . . ?
N5 C35 C36 N6 0.4(4) . . . . ?
C31 C35 C36 N6 178.9(3) . . . . ?
N5 C35 C36 C28 -179.9(2) . . . . ?
C31 C35 C36 C28 -1.4(4) . . . . ?
C48 N8 C37 C38 1.2(5) . . . . ?
Cu3 N8 C37 C38 179.3(2) . . . . ?
N8 C37 C38 C39 -0.8(5) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C39 C40 C48 0.8(5) . . . . ?
C38 C39 C40 C41 -179.3(3) . . . . ?
C48 C40 C41 C42 0.0(5) . . . . ?
C39 C40 C41 C42 -179.9(3) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C41 C42 C43 C47 -0.7(4) . . . . ?
C41 C42 C43 C44 178.5(3) . . . . ?
C47 C43 C44 C45 0.5(4) . . . . ?
C42 C43 C44 C45 -178.6(3) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C47 N7 C46 C45 1.2(4) . . . . ?
Cu3 N7 C46 C45 -179.6(2) . . . . ?
C44 C45 C46 N7 -0.1(4) . . . . ?
C46 N7 C47 C43 -1.5(4) . . . . ?
Cu3 N7 C47 C43 179.2(2) . . . . ?
C46 N7 C47 C48 177.6(2) . . . . ?
Cu3 N7 C47 C48 -1.6(3) . . . . ?
C44 C43 C47 N7 0.7(4) . . . . ?
C42 C43 C47 N7 179.9(3) . . . . ?
C44 C43 C47 C48 -178.5(3) . . . . ?
C42 C43 C47 C48 0.7(4) . . . . ?
C37 N8 C48 C40 -0.6(4) . . . . ?
Cu3 N8 C48 C40 -179.1(2) . . . . ?
C37 N8 C48 C47 179.1(3) . . . . ?
Cu3 N8 C48 C47 0.6(3) . . . . ?
C39 C40 C48 N8 -0.4(4) . . . . ?
C41 C40 C48 N8 179.7(3) . . . . ?
C39 C40 C48 C47 180.0(3) . . . . ?
C41 C40 C48 C47 0.0(4) . . . . ?
N7 C47 C48 N8 0.7(4) . . . . ?
C43 C47 C48 N8 179.9(2) . . . . ?
N7 C47 C48 C40 -179.6(2) . . . . ?
C43 C47 C48 C40 -0.4(4) . . . . ?
Cu4 O5 C49 O6 -3.9(5) . . . . ?
Cu4 O5 C49 C50 178.3(2) . . . . ?
Cu3 O6 C49 O5 7.0(5) . . . . ?
Cu3 O6 C49 C50 -175.14(19) . . . . ?
O5 C49 C50 C54 -65.2(4) . . . . ?
O6 C49 C50 C54 116.7(3) . . . . ?
O5 C49 C50 C51 115.1(3) . . . . ?
O6 C49 C50 C51 -62.9(4) . . . . ?
C54 C50 C51 C52 -1.3(4) . . . . ?
C49 C50 C51 C52 178.4(3) . . . . ?
C53 N9 C52 C51 1.1(4) . . . . ?
Cu2 N9 C52 C51 178.7(2) 1_565 . . . ?
C50 C51 C52 N9 -0.3(5) . . . . ?
C52 N9 C53 C54 -0.4(4) . . . . ?
Cu2 N9 C53 C54 -177.7(2) 1_565 . . . ?
C51 C50 C54 C53 2.0(4) . . . . ?
C49 C50 C54 C53 -177.7(3) . . . . ?
C51 C50 C54 C55 178.1(3) . . . . ?
C49 C50 C54 C55 -1.5(4) . . . . ?
N9 C53 C54 C50 -1.2(4) . . . . ?
N9 C53 C54 C55 -177.5(3) . . . . ?
C50 C54 C55 O7 -40.5(5) . . . . ?
C53 C54 C55 O7 135.7(4) . . . . ?
C50 C54 C55 O8 138.9(4) . . . . ?
C53 C54 C55 O8 -45.0(5) . . . . ?
O9 C56 C57 C58 -89.1(4) . . . . ?
O10 C56 C57 C58 84.9(4) . . . . ?
O9 C56 C57 C61 93.4(4) . . . . ?
O10 C56 C57 C61 -92.5(4) . . . . ?
C61 C57 C58 C59 3.4(6) . . . . ?
C56 C57 C58 C59 -174.2(4) . . . . ?
C57 C58 C59 N10 -0.3(6) . . . . ?
C60 N10 C59 C58 -2.7(6) . . . . ?
C59 N10 C60 C61 2.6(6) . . . . ?
N10 C60 C61 C57 0.4(6) . . . . ?
N10 C60 C61 C62 179.3(4) . . . . ?
C58 C57 C61 C60 -3.4(5) . . . . ?
C56 C57 C61 C60 174.0(3) . . . . ?
C58 C57 C61 C62 177.7(3) . . . . ?
C56 C57 C61 C62 -4.9(5) . . . . ?
C60 C61 C62 O11 -170.2(3) . . . . ?
C57 C61 C62 O11 8.6(5) . . . . ?
C60 C61 C62 O12 9.8(5) . . . . ?
C57 C61 C62 O12 -171.4(3) . . . . ?
