#------------------------------------------------------------------------------
#$Date: 2018-08-11 17:46:54 +0200 (Sat 11 de Aug de 2018) $
#$Revision: 209577 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000819.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_7000819
loop_
_publ_author_name
'Kou, Yingying'
'Tian, Jinlei'
'Li, Dongdong'
'Gu, Wen'
'Liu, Xin'
'Yan, Shiping'
'Liao, Daizheng'
'Cheng, Peng'
_publ_section_title
;
 Synthesis, structure, magnetic properties and DNA cleavage of
 binuclear Cu(II) Schiff-base complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2374
_journal_page_last               2382
_journal_paper_doi               10.1039/b819052f
_journal_year                    2009
_chemical_formula_moiety         'C79 H121 Cu4 N7 O13'
_chemical_formula_sum            'C79 H121 Cu4 N7 O13'
_chemical_formula_weight         1630.99
_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                99.93(3)
_cell_angle_beta                 97.97(3)
_cell_angle_gamma                98.08(3)
_cell_formula_units_Z            2
_cell_length_a                   13.670(3)
_cell_length_b                   16.814(3)
_cell_length_c                   19.012(4)
_cell_measurement_reflns_used    10349
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.136
_cell_measurement_theta_min      2.027
_cell_volume                     4201.8(16)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24583
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_correction_T_min  0.8160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         14715
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+1.2338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                12229
_reflns_number_total             14715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B819052f.txt
_cod_data_source_block           r80811d
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4201.8(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000819
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 0.58515(2) 0.405514(19) 0.107750(16) 0.01803(9) Uani 1 1 d . . .
Cu2 Cu 0.58114(2) 0.345690(19) 0.253231(15) 0.01753(9) Uani 1 1 d . . .
Cu3 Cu 0.19671(2) 0.27830(2) 0.388106(16) 0.01968(9) Uani 1 1 d . . .
Cu4 Cu 0.25018(2) 0.32856(2) 0.556108(16) 0.02112(9) Uani 1 1 d . . .
O1 O 0.66832(15) 0.41872(11) 0.03683(9) 0.0232(4) Uani 1 1 d . . .
O2 O 0.50669(13) 0.39908(11) 0.18583(9) 0.0185(4) Uani 1 1 d . . .
O3 O 0.62930(15) 0.29100(12) 0.32687(9) 0.0233(4) Uani 1 1 d . . .
O4 O 0.57861(15) 0.28665(11) 0.08197(9) 0.0255(4) Uani 1 1 d . . .
O5 O 0.56047(15) 0.24210(12) 0.18563(9) 0.0257(5) Uani 1 1 d . . .
O6 O 0.72522(15) 0.40402(13) 0.20371(10) 0.0289(5) Uani 1 1 d . . .
O7 O 0.11541(14) 0.19714(12) 0.31315(10) 0.0253(4) Uani 1 1 d . . .
O8 O 0.28766(14) 0.35601(12) 0.46645(9) 0.0228(4) Uani 1 1 d . . .
O9 O 0.22517(14) 0.31611(12) 0.64963(9) 0.0250(4) Uani 1 1 d . . .
O10 O 0.07704(14) 0.31803(13) 0.41758(10) 0.0273(5) Uani 1 1 d . . .
O11 O 0.12118(15) 0.36354(13) 0.53793(10) 0.0292(5) Uani 1 1 d . . .
O12 O 0.18671(16) 0.18424(13) 0.47779(11) 0.0322(5) Uani 1 1 d . . .
N1 N 0.55451(17) 0.51475(14) 0.11454(11) 0.0189(5) Uani 1 1 d . . .
N2 N 0.60367(16) 0.44938(14) 0.31912(11) 0.0186(5) Uani 1 1 d . . .
N3 N 0.8858(2) 0.38784(18) 0.23592(14) 0.0381(7) Uani 1 1 d . . .
N4 N 0.31566(16) 0.26749(14) 0.34617(11) 0.0204(5) Uani 1 1 d . . .
N5 N 0.37504(17) 0.28889(15) 0.56746(11) 0.0248(5) Uani 1 1 d . . .
N6 N 0.0804(2) 0.11784(17) 0.53911(13) 0.0356(6) Uani 1 1 d . . .
C1 C 0.6944(2) 0.48425(16) 0.01078(13) 0.0179(6) Uani 1 1 d . . .
C2 C 0.7661(2) 0.48273(16) -0.03791(13) 0.0181(6) Uani 1 1 d . . .
C3 C 0.7923(2) 0.55267(16) -0.06477(13) 0.0196(6) Uani 1 1 d . . .
H3 H 0.8409 0.5521 -0.0945 0.024 Uiso 1 1 calc R . .
C4 C 0.7511(2) 0.62477(16) -0.05051(13) 0.0200(6) Uani 1 1 d . . .
C5 C 0.6820(2) 0.62523(16) -0.00488(13) 0.0211(6) Uani 1 1 d . . .
H5 H 0.6525 0.6715 0.0053 0.025 Uiso 1 1 calc R . .
C6 C 0.6541(2) 0.55739(16) 0.02727(13) 0.0182(6) Uani 1 1 d . . .
C7 C 0.8093(2) 0.40475(17) -0.06201(15) 0.0237(6) Uani 1 1 d . . .
C8 C 0.8651(3) 0.3770(2) 0.00285(18) 0.0433(9) Uani 1 1 d . . .
H8A H 0.9198 0.4194 0.0272 0.065 Uiso 1 1 calc R . .
H8B H 0.8905 0.3281 -0.0139 0.065 Uiso 1 1 calc R . .
H8C H 0.8198 0.3663 0.0358 0.065 Uiso 1 1 calc R . .
C9 C 0.7241(2) 0.33621(18) -0.10056(17) 0.0333(7) Uani 1 1 d . . .
H9A H 0.6760 0.3281 -0.0691 0.050 Uiso 1 1 calc R . .
H9B H 0.7503 0.2866 -0.1132 0.050 Uiso 1 1 calc R . .
H9C H 0.6923 0.3507 -0.1437 0.050 Uiso 1 1 calc R . .
C10 C 0.8828(3) 0.4163(2) -0.11508(19) 0.0399(8) Uani 1 1 d . . .
H10A H 0.8493 0.4318 -0.1571 0.060 Uiso 1 1 calc R . .
H10B H 0.9067 0.3659 -0.1293 0.060 Uiso 1 1 calc R . .
H10C H 0.9385 0.4584 -0.0920 0.060 Uiso 1 1 calc R . .
C11 C 0.7856(2) 0.69748(17) -0.08583(14) 0.0240(6) Uani 1 1 d . . .
C12 C 0.8975(3) 0.7280(2) -0.05882(17) 0.0373(8) Uani 1 1 d . . .
H12A H 0.9195 0.7736 -0.0803 0.056 Uiso 1 1 calc R . .
H12B H 0.9343 0.6847 -0.0721 0.056 Uiso 1 1 calc R . .
H12C H 0.9092 0.7450 -0.0071 0.056 Uiso 1 1 calc R . .
C13 C 0.7672(2) 0.66943(18) -0.16842(14) 0.0276(7) Uani 1 1 d . . .
H13A H 0.6965 0.6537 -0.1857 0.041 Uiso 1 1 calc R . .
H13B H 0.8002 0.6235 -0.1810 0.041 Uiso 1 1 calc R . .
H13C H 0.7933 0.7135 -0.1902 0.041 Uiso 1 1 calc R . .
C14 C 0.7286(3) 0.76784(19) -0.06717(18) 0.0421(9) Uani 1 1 d . . .
H14A H 0.7496 0.8111 -0.0916 0.063 Uiso 1 1 calc R . .
H14B H 0.7421 0.7881 -0.0158 0.063 Uiso 1 1 calc R . .
H14C H 0.6580 0.7486 -0.0824 0.063 Uiso 1 1 calc R . .
C15 C 0.5850(2) 0.56762(17) 0.07740(13) 0.0196(6) Uani 1 1 d . . .
H15 H 0.5602 0.6167 0.0835 0.023 Uiso 1 1 calc R . .
C16 C 0.4816(2) 0.53100(17) 0.16280(14) 0.0212(6) Uani 1 1 d . . .
H16A H 0.4141 0.5172 0.1355 0.025 Uiso 1 1 calc R . .
H16B H 0.4937 0.5885 0.1855 0.025 Uiso 1 1 calc R . .
C17 C 0.4941(2) 0.47847(17) 0.22019(13) 0.0203(6) Uani 1 1 d . . .
H17 H 0.4330 0.4731 0.2417 0.024 Uiso 1 1 calc R . .
C18 C 0.5833(2) 0.51532(16) 0.28043(13) 0.0205(6) Uani 1 1 d . . .
H18A H 0.6413 0.5349 0.2601 0.025 Uiso 1 1 calc R . .
H18B H 0.5673 0.5609 0.3131 0.025 Uiso 1 1 calc R . .
C19 C 0.6389(2) 0.46358(17) 0.38759(13) 0.0198(6) Uani 1 1 d . . .
H19 H 0.6494 0.5177 0.4122 0.024 Uiso 1 1 calc R . .
C20 C 0.6632(2) 0.40316(17) 0.42888(13) 0.0200(6) Uani 1 1 d . . .
C21 C 0.6946(2) 0.43031(18) 0.50453(13) 0.0220(6) Uani 1 1 d . . .
H21 H 0.7014 0.4858 0.5242 0.026 Uiso 1 1 calc R . .
C22 C 0.7153(2) 0.37739(19) 0.54946(14) 0.0236(6) Uani 1 1 d . . .
C23 C 0.7050(2) 0.29420(18) 0.51694(14) 0.0243(6) Uani 1 1 d . . .
H23 H 0.7178 0.2574 0.5470 0.029 Uiso 1 1 calc R . .
C24 C 0.6772(2) 0.26330(17) 0.44347(14) 0.0210(6) Uani 1 1 d . . .
C25 C 0.65606(19) 0.31954(17) 0.39682(13) 0.0188(6) Uani 1 1 d . . .
C26 C 0.7459(2) 0.40378(19) 0.63192(14) 0.0280(7) Uani 1 1 d . . .
C27 C 0.7623(3) 0.4967(2) 0.65605(17) 0.0565(11) Uani 1 1 d . . .
H27A H 0.8122 0.5214 0.6319 0.085 Uiso 1 1 calc R . .
H27B H 0.7844 0.5111 0.7075 0.085 Uiso 1 1 calc R . .
H27C H 0.7005 0.5161 0.6440 0.085 Uiso 1 1 calc R . .
C28 C 0.6633(3) 0.3669(3) 0.66903(16) 0.0479(10) Uani 1 1 d . . .
H28A H 0.6023 0.3863 0.6542 0.072 Uiso 1 1 calc R . .
H28B H 0.6827 0.3831 0.7206 0.072 Uiso 1 1 calc R . .
H28C H 0.6529 0.3083 0.6556 0.072 Uiso 1 1 calc R . .
C29 C 0.8424(3) 0.3735(3) 0.65746(16) 0.0502(10) Uani 1 1 d . . .
H29A H 0.8328 0.3149 0.6433 0.075 Uiso 1 1 calc R . .
H29B H 0.8593 0.3889 0.7092 0.075 Uiso 1 1 calc R . .
H29C H 0.8957 0.3976 0.6359 0.075 Uiso 1 1 calc R . .
C30 C 0.6677(2) 0.17169(19) 0.41158(15) 0.0293(7) Uani 1 1 d . . .
C31 C 0.5610(2) 0.13665(19) 0.37037(17) 0.0365(8) Uani 1 1 d . . .
H31A H 0.5134 0.1467 0.4022 0.055 Uiso 1 1 calc R . .
H31B H 0.5555 0.0787 0.3535 0.055 Uiso 1 1 calc R . .
H31C H 0.5477 0.1627 0.3297 0.055 Uiso 1 1 calc R . .
C32 C 0.7423(3) 0.1581(2) 0.35940(18) 0.0401(8) Uani 1 1 d . . .
H32A H 0.7271 0.1849 0.3195 0.060 Uiso 1 1 calc R . .
H32B H 0.7376 0.1004 0.3415 0.060 Uiso 1 1 calc R . .
H32C H 0.8091 0.1803 0.3844 0.060 Uiso 1 1 calc R . .
C33 C 0.6879(4) 0.1218(2) 0.47026(18) 0.0558(11) Uani 1 1 d . . .
H33A H 0.7542 0.1415 0.4973 0.084 Uiso 1 1 calc R . .
H33B H 0.6825 0.0652 0.4482 0.084 Uiso 1 1 calc R . .
H33C H 0.6397 0.1272 0.5023 0.084 Uiso 1 1 calc R . .
C34 C 0.5704(2) 0.23263(17) 0.11994(14) 0.0234(6) Uani 1 1 d . . .
C35 C 0.5764(3) 0.14669(19) 0.08344(16) 0.0390(8) Uani 1 1 d . . .
H35A H 0.5539 0.1397 0.0323 0.059 Uiso 1 1 calc R . .
H35B H 0.5346 0.1080 0.1028 0.059 Uiso 1 1 calc R . .
H35C H 0.6445 0.1377 0.0920 0.059 Uiso 1 1 calc R . .
C36 C 0.8071(3) 0.3953(3) 0.19253(18) 0.0517(11) Uani 1 1 d . . .
H36 H 0.8160 0.3935 0.1447 0.062 Uiso 1 1 calc R . .
C37 C 0.9842(3) 0.3828(4) 0.2187(3) 0.105(2) Uani 1 1 d . . .
H37A H 0.9788 0.3594 0.1683 0.158 Uiso 1 1 calc R . .
H37B H 1.0160 0.3490 0.2474 0.158 Uiso 1 1 calc R . .
H37C H 1.0236 0.4367 0.2290 0.158 Uiso 1 1 calc R . .
C38 C 0.8760(5) 0.3867(7) 0.3039(3) 0.188(3) Uani 1 1 d U . .
H38A H 0.8828 0.4418 0.3302 0.283 Uiso 1 1 calc R . .
H38B H 0.9270 0.3603 0.3255 0.283 Uiso 1 1 calc R . .
H38C H 0.8112 0.3571 0.3053 0.283 Uiso 1 1 calc R . .
C39 C 0.1442(2) 0.14464(17) 0.26359(13) 0.0211(6) Uani 1 1 d . . .
C40 C 0.0720(2) 0.07858(18) 0.21999(14) 0.0242(6) Uani 1 1 d . . .
C41 C 0.1023(2) 0.02785(18) 0.16513(15) 0.0275(7) Uani 1 1 d . . .
H41 H 0.0544 -0.0142 0.1365 0.033 Uiso 1 1 calc R . .
C42 C 0.2005(2) 0.03490(17) 0.14918(14) 0.0244(6) Uani 1 1 d . . .
C43 C 0.2702(2) 0.09521(17) 0.19352(14) 0.0232(6) Uani 1 1 d . . .
H43 H 0.3363 0.1005 0.1860 0.028 Uiso 1 1 calc R . .
C44 C 0.2447(2) 0.15034(16) 0.25095(13) 0.0198(6) Uani 1 1 d . . .
C45 C -0.0361(2) 0.0652(2) 0.23428(15) 0.0332(7) Uani 1 1 d . . .
C46 C -0.0870(3) 0.1374(2) 0.21881(19) 0.0466(9) Uani 1 1 d . . .
H46A H -0.1551 0.1280 0.2270 0.070 Uiso 1 1 calc R . .
H46B H -0.0862 0.1425 0.1694 0.070 Uiso 1 1 calc R . .
H46C H -0.0516 0.1869 0.2504 0.070 Uiso 1 1 calc R . .
C47 C -0.0986(3) -0.0131(3) 0.1862(2) 0.0568(11) Uani 1 1 d . . .
H47A H -0.0640 -0.0584 0.1904 0.085 Uiso 1 1 calc R . .
H47B H -0.1084 -0.0064 0.1367 0.085 Uiso 1 1 calc R . .
H47C H -0.1624 -0.0235 0.2015 0.085 Uiso 1 1 calc R . .
C48 C -0.0367(3) 0.0564(2) 0.31317(17) 0.0445(9) Uani 1 1 d . . .
H48A H -0.0010 0.0133 0.3232 0.067 Uiso 1 1 calc R . .
H48B H -0.1046 0.0435 0.3208 0.067 Uiso 1 1 calc R . .
H48C H -0.0048 0.1070 0.3449 0.067 Uiso 1 1 calc R . .
C49 C 0.2229(3) -0.02313(19) 0.08374(16) 0.0327(7) Uani 1 1 d . . .
C50 C 0.2099(3) -0.1110(2) 0.0974(2) 0.0468(9) Uani 1 1 d . . .
H50A H 0.2236 -0.1472 0.0565 0.070 Uiso 1 1 calc R . .
H50B H 0.1423 -0.1274 0.1044 0.070 Uiso 1 1 calc R . .
H50C H 0.2555 -0.1133 0.1399 0.070 Uiso 1 1 calc R . .
C51 C 0.1511(3) -0.0193(2) 0.01554(16) 0.0505(10) Uani 1 1 d . . .
H51A H 0.1563 0.0364 0.0089 0.076 Uiso 1 1 calc R . .
H51B H 0.0837 -0.0392 0.0207 0.076 Uiso 1 1 calc R . .
H51C H 0.1683 -0.0526 -0.0257 0.076 Uiso 1 1 calc R . .
C52 C 0.3297(3) 0.0013(2) 0.07073(17) 0.0396(8) Uani 1 1 d . . .
H52A H 0.3381 0.0558 0.0609 0.059 Uiso 1 1 calc R . .
H52B H 0.3421 -0.0362 0.0301 0.059 Uiso 1 1 calc R . .
H52C H 0.3763 -0.0003 0.1130 0.059 Uiso 1 1 calc R . .
C53 C 0.3239(2) 0.21280(17) 0.29162(13) 0.0209(6) Uani 1 1 d . . .
H53 H 0.3866 0.2142 0.2777 0.025 Uiso 1 1 calc R . .
C54 C 0.4010(2) 0.33045(19) 0.38245(15) 0.0269(7) Uani 1 1 d . . .
H54A H 0.4007 0.3792 0.3616 0.032 Uiso 1 1 calc R . .
H54B H 0.4634 0.3106 0.3774 0.032 Uiso 1 1 calc R . .
C55 C 0.3899(2) 0.34980(18) 0.46256(15) 0.0256(6) Uani 1 1 d . . .
H55 H 0.4323 0.4023 0.4858 0.031 Uiso 1 1 calc R . .
C56 C 0.4208(2) 0.2832(2) 0.50179(14) 0.0277(7) Uani 1 1 d . . .
H56A H 0.3978 0.2297 0.4709 0.033 Uiso 1 1 calc R . .
H56B H 0.4932 0.2911 0.5144 0.033 Uiso 1 1 calc R . .
C57 C 0.4084(2) 0.25433(18) 0.61946(14) 0.0249(6) Uani 1 1 d . . .
H57 H 0.4660 0.2314 0.6156 0.030 Uiso 1 1 calc R . .
C58 C 0.3634(2) 0.24843(17) 0.68293(14) 0.0224(6) Uani 1 1 d . . .
C59 C 0.4091(2) 0.20395(17) 0.73126(14) 0.0238(6) Uani 1 1 d . . .
H59 H 0.4673 0.1844 0.7220 0.029 Uiso 1 1 calc R . .
C60 C 0.3705(2) 0.18882(17) 0.79104(14) 0.0217(6) Uani 1 1 d . . .
C61 C 0.2852(2) 0.22270(17) 0.80455(14) 0.0213(6) Uani 1 1 d . . .
H61 H 0.2599 0.2149 0.8463 0.026 Uiso 1 1 calc R . .
C62 C 0.2359(2) 0.26707(17) 0.76009(14) 0.0218(6) Uani 1 1 d . . .
C63 C 0.2740(2) 0.27917(17) 0.69555(14) 0.0213(6) Uani 1 1 d . . .
C64 C 0.4200(2) 0.13518(17) 0.83851(15) 0.0242(6) Uani 1 1 d . . .
C65 C 0.4152(3) 0.04976(19) 0.79197(17) 0.0391(8) Uani 1 1 d . . .
H65A H 0.3467 0.0269 0.7716 0.059 Uiso 1 1 calc R . .
H65B H 0.4425 0.0147 0.8216 0.059 Uiso 1 1 calc R . .
H65C H 0.4533 0.0544 0.7537 0.059 Uiso 1 1 calc R . .
C66 C 0.5286(2) 0.1745(2) 0.86802(17) 0.0373(8) Uani 1 1 d . . .
H66A H 0.5644 0.1791 0.8284 0.056 Uiso 1 1 calc R . .
H66B H 0.5593 0.1413 0.8979 0.056 Uiso 1 1 calc R . .
H66C H 0.5307 0.2281 0.8963 0.056 Uiso 1 1 calc R . .
C67 C 0.3684(2) 0.1248(2) 0.90386(15) 0.0322(7) Uani 1 1 d . . .
H67A H 0.3749 0.1770 0.9354 0.048 Uiso 1 1 calc R . .
H67B H 0.3992 0.0880 0.9297 0.048 Uiso 1 1 calc R . .
H67C H 0.2986 0.1028 0.8873 0.048 Uiso 1 1 calc R . .
C68 C 0.1404(2) 0.29956(18) 0.77773(14) 0.0239(6) Uani 1 1 d . . .
C69 C 0.1542(2) 0.39275(19) 0.78303(16) 0.0318(7) Uani 1 1 d . . .
H69A H 0.0937 0.4119 0.7929 0.048 Uiso 1 1 calc R . .
H69B H 0.1692 0.4058 0.7381 0.048 Uiso 1 1 calc R . .
H69C H 0.2084 0.4188 0.8214 0.048 Uiso 1 1 calc R . .
C70 C 0.0508(2) 0.2572(2) 0.71797(15) 0.0323(7) Uani 1 1 d . . .
H70A H 0.0410 0.1991 0.7162 0.048 Uiso 1 1 calc R . .
H70B H 0.0643 0.2681 0.6720 0.048 Uiso 1 1 calc R . .
H70C H -0.0086 0.2779 0.7286 0.048 Uiso 1 1 calc R . .
C71 C 0.1137(2) 0.2818(2) 0.84963(15) 0.0302(7) Uani 1 1 d . . .
H71A H 0.1001 0.2236 0.8468 0.045 Uiso 1 1 calc R . .
H71B H 0.0554 0.3049 0.8592 0.045 Uiso 1 1 calc R . .
H71C H 0.1688 0.3057 0.8879 0.045 Uiso 1 1 calc R . .
C72 C 0.0628(2) 0.3523(2) 0.47859(16) 0.0306(7) Uani 1 1 d . . .
C73 C -0.0362(3) 0.3811(4) 0.48209(19) 0.0782(17) Uani 1 1 d . . .
H73A H -0.0396 0.4257 0.4570 0.117 Uiso 1 1 calc R . .
H73B H -0.0423 0.3990 0.5318 0.117 Uiso 1 1 calc R . .
H73C H -0.0897 0.3368 0.4598 0.117 Uiso 1 1 calc R . .
C74 C 0.1021(2) 0.16239(19) 0.49056(16) 0.0320(7) Uani 1 1 d . . .
H74 H 0.0489 0.1786 0.4637 0.038 Uiso 1 1 calc R . .
C75 C -0.0213(3) 0.0972(2) 0.55115(19) 0.0501(10) Uani 1 1 d . . .
H75A H -0.0290 0.1283 0.5968 0.075 Uiso 1 1 calc R . .
H75B H -0.0359 0.0398 0.5517 0.075 Uiso 1 1 calc R . .
H75C H -0.0667 0.1098 0.5130 0.075 Uiso 1 1 calc R . .
C76 C 0.1599(3) 0.0926(2) 0.58560(17) 0.0434(9) Uani 1 1 d . . .
H76A H 0.2230 0.1074 0.5705 0.065 Uiso 1 1 calc R . .
H76B H 0.1461 0.0343 0.5820 0.065 Uiso 1 1 calc R . .
H76C H 0.1628 0.1193 0.6349 0.065 Uiso 1 1 calc R . .
O13 O 0.5859(9) 0.1299(7) 0.6459(6) 0.085(3) Uani 0.429(9) 1 d PU A 1
N7 N 0.7057(10) 0.0684(9) 0.6646(8) 0.074(3) Uani 0.429(9) 1 d PU A 1
C77 C 0.6128(11) 0.0651(10) 0.6263(8) 0.064(3) Uani 0.429(9) 1 d PU A 1
C78 C 0.7371(16) -0.0196(12) 0.6170(10) 0.089(4) Uani 0.429(9) 1 d PU A 1
C79 C 0.7793(16) 0.0802(13) 0.6932(10) 0.113(4) Uani 0.429(9) 1 d PU A 1
O13' O 0.5343(6) 0.0935(5) 0.6123(5) 0.073(2) Uani 0.571(9) 1 d PU A 2
N7' N 0.6795(6) 0.0322(5) 0.6276(4) 0.0554(18) Uani 0.571(9) 1 d PU A 2
C77' C 0.5793(9) 0.0357(6) 0.5914(6) 0.072(2) Uani 0.571(9) 1 d PU A 2
C78' C 0.7114(10) -0.0393(7) 0.5869(6) 0.069(3) Uani 0.571(9) 1 d PU A 2
C79' C 0.7348(16) 0.1164(12) 0.6879(9) 0.148(5) Uani 0.571(9) 1 d PU A 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
O1 Cu1 N1 93.13(9) . . ?
O1 Cu1 O2 175.52(8) . . ?
N1 Cu1 O2 84.67(9) . . ?
O1 Cu1 O4 89.19(8) . . ?
N1 Cu1 O4 163.28(9) . . ?
O2 Cu1 O4 94.04(8) . . ?
O3 Cu2 N2 92.59(9) . . ?
O3 Cu2 O5 87.97(8) . . ?
N2 Cu2 O5 178.78(9) . . ?
O3 Cu2 O2 168.34(8) . . ?
N2 Cu2 O2 85.70(9) . . ?
O5 Cu2 O2 93.96(8) . . ?
O7 Cu3 N4 92.72(9) . . ?
O7 Cu3 O8 175.57(8) . . ?
N4 Cu3 O8 84.56(9) . . ?
O7 Cu3 O10 90.65(9) . . ?
N4 Cu3 O10 162.99(9) . . ?
O8 Cu3 O10 92.96(8) . . ?
O9 Cu4 N5 93.79(9) . . ?
O9 Cu4 O11 88.95(8) . . ?
N5 Cu4 O11 175.93(9) . . ?
O9 Cu4 O8 171.98(8) . . ?
N5 Cu4 O8 85.24(9) . . ?
O11 Cu4 O8 92.46(8) . . ?
C1 O1 Cu1 128.53(17) . . ?
C17 O2 Cu2 111.27(14) . . ?
C17 O2 Cu1 111.26(15) . . ?
Cu2 O2 Cu1 105.60(9) . . ?
C25 O3 Cu2 128.93(18) . . ?
C34 O4 Cu1 130.57(17) . . ?
C34 O5 Cu2 126.02(18) . . ?
C39 O7 Cu3 128.12(17) . . ?
C55 O8 Cu4 111.46(16) . . ?
C55 O8 Cu3 111.42(15) . . ?
Cu4 O8 Cu3 105.45(9) . . ?
C63 O9 Cu4 128.10(17) . . ?
C72 O10 Cu3 130.14(19) . . ?
C72 O11 Cu4 127.77(18) . . ?
C15 N1 C16 120.9(2) . . ?
C15 N1 Cu1 126.27(18) . . ?
C16 N1 Cu1 112.58(17) . . ?
C19 N2 C18 122.2(2) . . ?
C19 N2 Cu2 126.72(19) . . ?
C18 N2 Cu2 110.91(15) . . ?
C36 N3 C38 117.0(4) . . ?
C36 N3 C37 127.1(3) . . ?
C38 N3 C37 115.9(4) . . ?
C53 N4 C54 120.9(2) . . ?
C53 N4 Cu3 126.51(19) . . ?
C54 N4 Cu3 112.63(17) . . ?
C57 N5 C56 120.2(2) . . ?
C57 N5 Cu4 125.79(19) . . ?
C56 N5 Cu4 112.59(18) . . ?
C74 N6 C75 121.4(3) . . ?
C74 N6 C76 120.7(3) . . ?
C75 N6 C76 117.8(3) . . ?
O1 C1 C6 123.2(2) . . ?
O1 C1 C2 119.1(2) . . ?
C6 C1 C2 117.7(2) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C7 120.7(2) . . ?
C1 C2 C7 121.2(2) . . ?
C2 C3 C4 125.0(2) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C11 124.2(2) . . ?
C3 C4 C11 119.3(2) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C15 116.4(2) . . ?
C1 C6 C15 122.9(2) . . ?
C9 C7 C8 108.6(3) . . ?
C9 C7 C10 107.3(2) . . ?
C8 C7 C10 107.5(3) . . ?
C9 C7 C2 109.2(2) . . ?
C8 C7 C2 111.5(2) . . ?
C10 C7 C2 112.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 109.0(3) . . ?
C14 C11 C13 108.3(3) . . ?
C12 C11 C13 109.5(2) . . ?
C14 C11 C4 111.5(2) . . ?
C12 C11 C4 109.0(2) . . ?
C13 C11 C4 109.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 125.6(3) . . ?
N1 C15 H15 117.2 . . ?
C6 C15 H15 117.2 . . ?
N1 C16 C17 107.6(2) . . ?
N1 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
N1 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
O2 C17 C16 108.5(2) . . ?
O2 C17 C18 109.7(2) . . ?
C16 C17 C18 112.5(2) . . ?
O2 C17 H17 108.7 . . ?
C16 C17 H17 108.7 . . ?
C18 C17 H17 108.7 . . ?
N2 C18 C17 106.4(2) . . ?
N2 C18 H18A 110.5 . . ?
C17 C18 H18A 110.5 . . ?
N2 C18 H18B 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.6 . . ?
N2 C19 C20 125.6(3) . . ?
N2 C19 H19 117.2 . . ?
C20 C19 H19 117.2 . . ?
C25 C20 C21 120.4(3) . . ?
C25 C20 C19 122.5(2) . . ?
C21 C20 C19 117.1(2) . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 116.8(2) . . ?
C21 C22 C26 123.6(3) . . ?
C23 C22 C26 119.6(3) . . ?
C24 C23 C22 124.7(3) . . ?
C24 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 C30 121.9(2) . . ?
C25 C24 C30 120.1(2) . . ?
O3 C25 C20 123.2(2) . . ?
O3 C25 C24 118.7(2) . . ?
C20 C25 C24 118.1(2) . . ?
C27 C26 C29 108.6(3) . . ?
C27 C26 C28 108.0(3) . . ?
C29 C26 C28 108.4(3) . . ?
C27 C26 C22 111.7(3) . . ?
C29 C26 C22 110.5(2) . . ?
C28 C26 C22 109.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C32 108.0(3) . . ?
C33 C30 C24 112.0(2) . . ?
C32 C30 C24 110.4(3) . . ?
C33 C30 C31 106.7(3) . . ?
C32 C30 C31 108.8(2) . . ?
C24 C30 C31 110.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 O5 127.6(3) . . ?
O4 C34 C35 116.4(2) . . ?
O5 C34 C35 116.0(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 N3 130.8(3) . . ?
O6 C36 H36 114.6 . . ?
N3 C36 H36 114.6 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 C44 123.0(2) . . ?
O7 C39 C40 119.3(2) . . ?
C44 C39 C40 117.7(2) . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 C45 121.3(3) . . ?
C39 C40 C45 120.4(2) . . ?
C40 C41 C42 125.0(3) . . ?
C40 C41 H41 117.5 . . ?
C42 C41 H41 117.5 . . ?
C43 C42 C41 116.4(3) . . ?
C43 C42 C49 124.0(3) . . ?
C41 C42 C49 119.6(3) . . ?
C42 C43 C44 122.0(3) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C43 120.5(3) . . ?
C39 C44 C53 123.0(2) . . ?
C43 C44 C53 116.4(2) . . ?
C46 C45 C47 107.8(3) . . ?
C46 C45 C40 110.0(3) . . ?
C47 C45 C40 112.0(3) . . ?
C46 C45 C48 110.0(3) . . ?
C47 C45 C48 107.2(3) . . ?
C40 C45 C48 109.7(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C49 C51 107.9(3) . . ?
C52 C49 C50 108.9(3) . . ?
C51 C49 C50 109.7(3) . . ?
C52 C49 C42 111.1(3) . . ?
C51 C49 C42 109.7(3) . . ?
C50 C49 C42 109.5(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C44 125.3(2) . . ?
N4 C53 H53 117.3 . . ?
C44 C53 H53 117.3 . . ?
N4 C54 C55 106.6(2) . . ?
N4 C54 H54A 110.4 . . ?
C55 C54 H54A 110.4 . . ?
N4 C54 H54B 110.4 . . ?
C55 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
O8 C55 C56 109.8(2) . . ?
O8 C55 C54 108.4(2) . . ?
C56 C55 C54 111.1(2) . . ?
O8 C55 H55 109.2 . . ?
C56 C55 H55 109.2 . . ?
C54 C55 H55 109.2 . . ?
N5 C56 C55 107.6(2) . . ?
N5 C56 H56A 110.2 . . ?
C55 C56 H56A 110.2 . . ?
N5 C56 H56B 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
N5 C57 C58 125.2(3) . . ?
N5 C57 H57 117.4 . . ?
C58 C57 H57 117.4 . . ?
C59 C58 C63 120.3(2) . . ?
C59 C58 C57 115.8(3) . . ?
C63 C58 C57 123.7(3) . . ?
C60 C59 C58 122.1(3) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C59 C60 C61 116.8(3) . . ?
C59 C60 C64 119.4(2) . . ?
C61 C60 C64 123.8(2) . . ?
C62 C61 C60 124.7(3) . . ?
C62 C61 H61 117.7 . . ?
C60 C61 H61 117.7 . . ?
C61 C62 C63 118.1(3) . . ?
C61 C62 C68 121.2(2) . . ?
C63 C62 C68 120.7(2) . . ?
O9 C63 C58 122.5(2) . . ?
O9 C63 C62 119.7(2) . . ?
C58 C63 C62 117.8(2) . . ?
C66 C64 C67 107.2(2) . . ?
C66 C64 C60 109.6(2) . . ?
C67 C64 C60 112.9(2) . . ?
C66 C64 C65 110.3(3) . . ?
C67 C64 C65 108.2(3) . . ?
C60 C64 C65 108.6(2) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C71 C68 C69 107.5(2) . . ?
C71 C68 C62 112.4(2) . . ?
C69 C68 C62 110.4(2) . . ?
C71 C68 C70 107.2(2) . . ?
C69 C68 C70 109.9(2) . . ?
C62 C68 C70 109.4(2) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O10 C72 O11 127.2(3) . . ?
O10 C72 C73 117.0(3) . . ?
O11 C72 C73 115.8(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O12 C74 N6 125.7(3) . . ?
O12 C74 H74 117.1 . . ?
N6 C74 H74 117.1 . . ?
N6 C75 H75A 109.5 . . ?
N6 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N6 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N6 C76 H76A 109.5 . . ?
N6 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N6 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 N7 C77 171.3(19) . . ?
C79 N7 C78 86.6(18) . . ?
C77 N7 C78 99.1(13) . . ?
O13 C77 N7 107.4(14) . . ?
N7 C78 C79 32.0(7) . . ?
N7 C79 C78 61.4(16) . . ?
C77' N7' C78' 106.6(8) . . ?
C77' N7' C79' 114.9(9) . . ?
C78' N7' C79' 136.6(10) . . ?
O13' C77' N7' 121.1(10) . . ?
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 1.9020(18) . ?
Cu1 N1 1.927(2) . ?
Cu1 O2 1.9570(18) . ?
Cu1 O4 1.9603(19) . ?
Cu2 O3 1.8967(19) . ?
Cu2 N2 1.922(2) . ?
Cu2 O5 1.938(2) . ?
Cu2 O2 1.9430(19) . ?
Cu3 O7 1.895(2) . ?
Cu3 N4 1.925(2) . ?
Cu3 O8 1.957(2) . ?
Cu3 O10 1.9670(19) . ?
Cu4 O9 1.8971(18) . ?
Cu4 N5 1.916(2) . ?
Cu4 O11 1.941(2) . ?
Cu4 O8 1.9565(18) . ?
O1 C1 1.309(3) . ?
O2 C17 1.426(3) . ?
O3 C25 1.315(3) . ?
O4 C34 1.256(3) . ?
O5 C34 1.260(3) . ?
O6 C36 1.192(4) . ?
O7 C39 1.318(3) . ?
O8 C55 1.427(3) . ?
O9 C63 1.317(3) . ?
O10 C72 1.257(3) . ?
O11 C72 1.257(4) . ?
O12 C74 1.233(4) . ?
N1 C15 1.287(3) . ?
N1 C16 1.467(3) . ?
N2 C19 1.292(3) . ?
N2 C18 1.469(3) . ?
N3 C36 1.297(4) . ?
N3 C38 1.320(6) . ?
N3 C37 1.438(5) . ?
N4 C53 1.291(3) . ?
N4 C54 1.461(4) . ?
N5 C57 1.292(4) . ?
N5 C56 1.467(3) . ?
N6 C74 1.324(4) . ?
N6 C75 1.445(4) . ?
N6 C76 1.461(4) . ?
C1 C6 1.421(4) . ?
C1 C2 1.438(4) . ?
C2 C3 1.383(4) . ?
C2 C7 1.537(4) . ?
C3 C4 1.408(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(4) . ?
C4 C11 1.542(4) . ?
C5 C6 1.415(4) . ?
C5 H5 0.9300 . ?
C6 C15 1.439(4) . ?
C7 C9 1.522(4) . ?
C7 C8 1.535(4) . ?
C7 C10 1.537(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.525(4) . ?
C11 C12 1.529(4) . ?
C11 C13 1.534(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C16 C17 1.524(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.529(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.434(4) . ?
C19 H19 0.9300 . ?
C20 C25 1.417(4) . ?
C20 C21 1.417(4) . ?
C21 C22 1.367(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.408(4) . ?
C22 C26 1.535(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.435(4) . ?
C24 C30 1.535(4) . ?
C26 C27 1.526(5) . ?
C26 C29 1.526(4) . ?
C26 C28 1.528(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C33 1.526(4) . ?
C30 C32 1.531(4) . ?
C30 C31 1.540(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.510(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.420(4) . ?
C39 C40 1.429(4) . ?
C40 C41 1.378(4) . ?
C40 C45 1.533(4) . ?
C41 C42 1.410(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.363(4) . ?
C42 C49 1.538(4) . ?
C43 C44 1.421(4) . ?
C43 H43 0.9300 . ?
C44 C53 1.429(4) . ?
C45 C46 1.532(5) . ?
C45 C47 1.533(4) . ?
C45 C48 1.533(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C52 1.526(5) . ?
C49 C51 1.531(4) . ?
C49 C50 1.533(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9300 . ?
C54 C55 1.535(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.523(4) . ?
C55 H55 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.440(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.415(4) . ?
C58 C63 1.426(4) . ?
C59 C60 1.365(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.404(4) . ?
C60 C64 1.539(4) . ?
C61 C62 1.388(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.433(4) . ?
C62 C68 1.541(4) . ?
C64 C66 1.524(4) . ?
C64 C67 1.535(4) . ?
C64 C65 1.539(4) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C71 1.530(4) . ?
C68 C69 1.536(4) . ?
C68 C70 1.545(4) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.505(5) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
O13 C77 1.213(16) . ?
N7 C79 1.05(2) . ?
N7 C77 1.362(18) . ?
N7 C78 1.74(2) . ?
C78 C79 1.98(3) . ?
O13' C77' 1.258(11) . ?
N7' C77' 1.459(13) . ?
N7' C78' 1.466(12) . ?
N7' C79' 1.67(2) . ?
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
N1 Cu1 O1 C1 4.0(2) . . . . ?
O2 Cu1 O1 C1 -56.4(11) . . . . ?
O4 Cu1 O1 C1 167.5(2) . . . . ?
O3 Cu2 O2 C17 73.6(4) . . . . ?
N2 Cu2 O2 C17 -8.31(16) . . . . ?
O5 Cu2 O2 C17 172.87(16) . . . . ?
O3 Cu2 O2 Cu1 -165.5(3) . . . . ?
N2 Cu2 O2 Cu1 112.53(10) . . . . ?
O5 Cu2 O2 Cu1 -66.29(9) . . . . ?
O1 Cu1 O2 C17 44.0(11) . . . . ?
N1 Cu1 O2 C17 -16.66(16) . . . . ?
O4 Cu1 O2 C17 -179.94(16) . . . . ?
O1 Cu1 O2 Cu2 -76.8(10) . . . . ?
N1 Cu1 O2 Cu2 -137.51(10) . . . . ?
O4 Cu1 O2 Cu2 59.22(10) . . . . ?
N2 Cu2 O3 C25 5.9(2) . . . . ?
O5 Cu2 O3 C25 -175.2(2) . . . . ?
O2 Cu2 O3 C25 -75.3(5) . . . . ?
O1 Cu1 O4 C34 148.6(3) . . . . ?
N1 Cu1 O4 C34 -113.2(3) . . . . ?
O2 Cu1 O4 C34 -28.3(3) . . . . ?
O3 Cu2 O5 C34 -146.0(2) . . . . ?
N2 Cu2 O5 C34 -28(5) . . . . ?
O2 Cu2 O5 C34 45.5(2) . . . . ?
N4 Cu3 O7 C39 12.8(2) . . . . ?
O8 Cu3 O7 C39 -39.1(11) . . . . ?
O10 Cu3 O7 C39 176.2(2) . . . . ?
O9 Cu4 O8 C55 71.7(6) . . . . ?
N5 Cu4 O8 C55 -11.75(18) . . . . ?
O11 Cu4 O8 C55 171.62(17) . . . . ?
O9 Cu4 O8 Cu3 -167.3(5) . . . . ?
N5 Cu4 O8 Cu3 109.30(11) . . . . ?
O11 Cu4 O8 Cu3 -67.33(10) . . . . ?
O7 Cu3 O8 C55 38.1(11) . . . . ?
N4 Cu3 O8 C55 -14.07(18) . . . . ?
O10 Cu3 O8 C55 -177.20(17) . . . . ?
O7 Cu3 O8 Cu4 -83.0(10) . . . . ?
N4 Cu3 O8 Cu4 -135.15(10) . . . . ?
O10 Cu3 O8 Cu4 61.73(10) . . . . ?
N5 Cu4 O9 C63 -9.7(2) . . . . ?
O11 Cu4 O9 C63 167.3(2) . . . . ?
O8 Cu4 O9 C63 -92.5(6) . . . . ?
O7 Cu3 O10 C72 151.4(3) . . . . ?
N4 Cu3 O10 C72 -107.1(4) . . . . ?
O8 Cu3 O10 C72 -26.0(3) . . . . ?
O9 Cu4 O11 C72 -147.7(3) . . . . ?
N5 Cu4 O11 C72 -15.4(15) . . . . ?
O8 Cu4 O11 C72 40.2(3) . . . . ?
O1 Cu1 N1 C15 1.8(2) . . . . ?
O2 Cu1 N1 C15 177.9(2) . . . . ?
O4 Cu1 N1 C15 -95.8(4) . . . . ?
O1 Cu1 N1 C16 175.77(17) . . . . ?
O2 Cu1 N1 C16 -8.14(17) . . . . ?
O4 Cu1 N1 C16 78.2(3) . . . . ?
O3 Cu2 N2 C19 -0.6(2) . . . . ?
O5 Cu2 N2 C19 -118(4) . . . . ?
O2 Cu2 N2 C19 167.9(2) . . . . ?
O3 Cu2 N2 C18 174.61(17) . . . . ?
O5 Cu2 N2 C18 57(4) . . . . ?
O2 Cu2 N2 C18 -16.94(17) . . . . ?
O7 Cu3 N4 C53 -7.7(2) . . . . ?
O8 Cu3 N4 C53 168.8(2) . . . . ?
O10 Cu3 N4 C53 -108.9(3) . . . . ?
O7 Cu3 N4 C54 171.51(19) . . . . ?
O8 Cu3 N4 C54 -11.99(18) . . . . ?
O10 Cu3 N4 C54 70.3(4) . . . . ?
O9 Cu4 N5 C57 10.3(3) . . . . ?
O11 Cu4 N5 C57 -121.9(13) . . . . ?
O8 Cu4 N5 C57 -177.7(2) . . . . ?
O9 Cu4 N5 C56 176.5(2) . . . . ?
O11 Cu4 N5 C56 44.3(15) . . . . ?
O8 Cu4 N5 C56 -11.5(2) . . . . ?
Cu1 O1 C1 C6 -6.9(4) . . . . ?
Cu1 O1 C1 C2 174.15(17) . . . . ?
O1 C1 C2 C3 179.9(2) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
O1 C1 C2 C7 2.4(4) . . . . ?
C6 C1 C2 C7 -176.7(2) . . . . ?
C1 C2 C3 C4 -2.8(4) . . . . ?
C7 C2 C3 C4 174.8(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C11 -178.5(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C11 C4 C5 C6 -178.8(2) . . . . ?
C4 C5 C6 C1 -2.6(4) . . . . ?
C4 C5 C6 C15 176.6(2) . . . . ?
O1 C1 C6 C5 -177.3(2) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
O1 C1 C6 C15 3.6(4) . . . . ?
C2 C1 C6 C15 -177.5(2) . . . . ?
C3 C2 C7 C9 -117.6(3) . . . . ?
C1 C2 C7 C9 59.8(3) . . . . ?
C3 C2 C7 C8 122.3(3) . . . . ?
C1 C2 C7 C8 -60.2(3) . . . . ?
C3 C2 C7 C10 1.5(4) . . . . ?
C1 C2 C7 C10 178.9(3) . . . . ?
C5 C4 C11 C14 -3.5(4) . . . . ?
C3 C4 C11 C14 176.9(3) . . . . ?
C5 C4 C11 C12 116.9(3) . . . . ?
C3 C4 C11 C12 -62.7(3) . . . . ?
C5 C4 C11 C13 -123.3(3) . . . . ?
C3 C4 C11 C13 57.1(3) . . . . ?
C16 N1 C15 C6 -178.4(2) . . . . ?
Cu1 N1 C15 C6 -4.9(4) . . . . ?
C5 C6 C15 N1 -176.5(2) . . . . ?
C1 C6 C15 N1 2.6(4) . . . . ?
C15 N1 C16 C17 -156.4(2) . . . . ?
Cu1 N1 C16 C17 29.2(3) . . . . ?
Cu2 O2 C17 C16 153.94(17) . . . . ?
Cu1 O2 C17 C16 36.5(2) . . . . ?
Cu2 O2 C17 C18 30.6(2) . . . . ?
Cu1 O2 C17 C18 -86.8(2) . . . . ?
N1 C16 C17 O2 -42.2(3) . . . . ?
N1 C16 C17 C18 79.4(3) . . . . ?
C19 N2 C18 C17 -148.2(2) . . . . ?
Cu2 N2 C18 C17 36.4(2) . . . . ?
O2 C17 C18 N2 -43.3(3) . . . . ?
C16 C17 C18 N2 -164.2(2) . . . . ?
C18 N2 C19 C20 -178.3(2) . . . . ?
Cu2 N2 C19 C20 -3.6(4) . . . . ?
N2 C19 C20 C25 3.8(4) . . . . ?
N2 C19 C20 C21 -175.8(3) . . . . ?
C25 C20 C21 C22 -2.6(4) . . . . ?
C19 C20 C21 C22 177.1(3) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C20 C21 C22 C26 -177.8(3) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C26 C22 C23 C24 179.5(3) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C22 C23 C24 C30 179.8(3) . . . . ?
Cu2 O3 C25 C20 -7.1(4) . . . . ?
Cu2 O3 C25 C24 171.51(18) . . . . ?
C21 C20 C25 O3 -178.6(2) . . . . ?
C19 C20 C25 O3 1.8(4) . . . . ?
C21 C20 C25 C24 2.7(4) . . . . ?
C19 C20 C25 C24 -176.9(2) . . . . ?
C23 C24 C25 O3 -179.9(2) . . . . ?
C30 C24 C25 O3 -0.4(4) . . . . ?
C23 C24 C25 C20 -1.1(4) . . . . ?
C30 C24 C25 C20 178.3(2) . . . . ?
C21 C22 C26 C27 -6.7(4) . . . . ?
C23 C22 C26 C27 174.9(3) . . . . ?
C21 C22 C26 C29 -127.7(3) . . . . ?
C23 C22 C26 C29 53.9(4) . . . . ?
C21 C22 C26 C28 112.9(3) . . . . ?
C23 C22 C26 C28 -65.5(4) . . . . ?
C23 C24 C30 C33 2.5(4) . . . . ?
C25 C24 C30 C33 -177.0(3) . . . . ?
C23 C24 C30 C32 -118.0(3) . . . . ?
C25 C24 C30 C32 62.6(3) . . . . ?
C23 C24 C30 C31 121.5(3) . . . . ?
C25 C24 C30 C31 -58.0(3) . . . . ?
Cu1 O4 C34 O5 2.8(5) . . . . ?
Cu1 O4 C34 C35 -175.0(2) . . . . ?
Cu2 O5 C34 O4 -13.0(4) . . . . ?
Cu2 O5 C34 C35 164.9(2) . . . . ?
C38 N3 C36 O6 2.6(8) . . . . ?
C37 N3 C36 O6 -175.6(5) . . . . ?
Cu3 O7 C39 C44 -11.4(4) . . . . ?
Cu3 O7 C39 C40 168.66(19) . . . . ?
O7 C39 C40 C41 175.5(2) . . . . ?
C44 C39 C40 C41 -4.5(4) . . . . ?
O7 C39 C40 C45 -4.4(4) . . . . ?
C44 C39 C40 C45 175.7(3) . . . . ?
C39 C40 C41 C42 1.3(4) . . . . ?
C45 C40 C41 C42 -178.8(3) . . . . ?
C40 C41 C42 C43 2.2(4) . . . . ?
C40 C41 C42 C49 -176.8(3) . . . . ?
C41 C42 C43 C44 -2.5(4) . . . . ?
C49 C42 C43 C44 176.4(2) . . . . ?
O7 C39 C44 C43 -175.7(2) . . . . ?
C40 C39 C44 C43 4.2(4) . . . . ?
O7 C39 C44 C53 1.0(4) . . . . ?
C40 C39 C44 C53 -179.0(2) . . . . ?
C42 C43 C44 C39 -0.6(4) . . . . ?
C42 C43 C44 C53 -177.6(2) . . . . ?
C41 C40 C45 C46 -114.5(3) . . . . ?
C39 C40 C45 C46 65.3(3) . . . . ?
C41 C40 C45 C47 5.3(4) . . . . ?
C39 C40 C45 C47 -174.8(3) . . . . ?
C41 C40 C45 C48 124.2(3) . . . . ?
C39 C40 C45 C48 -55.9(4) . . . . ?
C43 C42 C49 C52 -5.8(4) . . . . ?
C41 C42 C49 C52 173.1(3) . . . . ?
C43 C42 C49 C51 -125.0(3) . . . . ?
C41 C42 C49 C51 53.9(4) . . . . ?
C43 C42 C49 C50 114.6(3) . . . . ?
C41 C42 C49 C50 -66.5(4) . . . . ?
C54 N4 C53 C44 -177.9(3) . . . . ?
Cu3 N4 C53 C44 1.3(4) . . . . ?
C39 C44 C53 N4 4.2(4) . . . . ?
C43 C44 C53 N4 -178.9(2) . . . . ?
C53 N4 C54 C55 -147.6(3) . . . . ?
Cu3 N4 C54 C55 33.1(3) . . . . ?
Cu4 O8 C55 C56 31.3(3) . . . . ?
Cu3 O8 C55 C56 -86.2(2) . . . . ?
Cu4 O8 C55 C54 152.88(18) . . . . ?
Cu3 O8 C55 C54 35.4(3) . . . . ?
N4 C54 C55 O8 -43.8(3) . . . . ?
N4 C54 C55 C56 76.9(3) . . . . ?
C57 N5 C56 C55 -162.5(3) . . . . ?
Cu4 N5 C56 C55 30.5(3) . . . . ?
O8 C55 C56 N5 -39.7(3) . . . . ?
C54 C55 C56 N5 -159.6(2) . . . . ?
C56 N5 C57 C58 -173.3(3) . . . . ?
Cu4 N5 C57 C58 -8.1(4) . . . . ?
N5 C57 C58 C59 176.6(3) . . . . ?
N5 C57 C58 C63 1.3(5) . . . . ?
C63 C58 C59 C60 -0.1(4) . . . . ?
C57 C58 C59 C60 -175.6(3) . . . . ?
C58 C59 C60 C61 -2.8(4) . . . . ?
C58 C59 C60 C64 176.0(3) . . . . ?
C59 C60 C61 C62 2.7(4) . . . . ?
C64 C60 C61 C62 -176.0(3) . . . . ?
C60 C61 C62 C63 0.3(4) . . . . ?
C60 C61 C62 C68 177.9(3) . . . . ?
Cu4 O9 C63 C58 6.4(4) . . . . ?
Cu4 O9 C63 C62 -172.08(18) . . . . ?
C59 C58 C63 O9 -175.4(2) . . . . ?
C57 C58 C63 O9 -0.2(4) . . . . ?
C59 C58 C63 C62 3.1(4) . . . . ?
C57 C58 C63 C62 178.2(3) . . . . ?
C61 C62 C63 O9 175.4(2) . . . . ?
C68 C62 C63 O9 -2.2(4) . . . . ?
C61 C62 C63 C58 -3.2(4) . . . . ?
C68 C62 C63 C58 179.2(2) . . . . ?
C59 C60 C64 C66 60.1(3) . . . . ?
C61 C60 C64 C66 -121.3(3) . . . . ?
C59 C60 C64 C67 179.5(3) . . . . ?
C61 C60 C64 C67 -1.9(4) . . . . ?
C59 C60 C64 C65 -60.5(3) . . . . ?
C61 C60 C64 C65 118.2(3) . . . . ?
C61 C62 C68 C71 3.6(4) . . . . ?
C63 C62 C68 C71 -178.8(2) . . . . ?
C61 C62 C68 C69 123.7(3) . . . . ?
C63 C62 C68 C69 -58.8(3) . . . . ?
C61 C62 C68 C70 -115.3(3) . . . . ?
C63 C62 C68 C70 62.3(3) . . . . ?
Cu3 O10 C72 O11 -6.4(5) . . . . ?
Cu3 O10 C72 C73 175.7(3) . . . . ?
Cu4 O11 C72 O10 -2.4(5) . . . . ?
Cu4 O11 C72 C73 175.5(3) . . . . ?
C75 N6 C74 O12 178.4(3) . . . . ?
C76 N6 C74 O12 2.5(5) . . . . ?
C79 N7 C77 O13 -39(14) . . . . ?
C78 N7 C77 O13 -169.6(11) . . . . ?
C77 N7 C78 C79 173.4(16) . . . . ?
C77 N7 C79 C78 -132(13) . . . . ?
C78' N7' C77' O13' -176.5(8) . . . . ?
C79' N7' C77' O13' -9.4(12) . . . . ?
