#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200959.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_7200959
loop_
_publ_author_name
'Wen, Gui-Lin'
'Wang, Yao-Yu'
'Zhang, Ya-Nan'
'Yang, Guo-Ping'
'Fu, Ai-Yun'
'Shi, Qi-Zhen'
_publ_section_title
;
 A novel polythreaded metal--organic framework with inherent features
 of different side arms and five-fold interpenetration
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1519
_journal_paper_doi               10.1039/b901529a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C104 H82 Cu4 N16 O29 S4'
_chemical_formula_weight         2402.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.934(4)
_cell_angle_beta                 113.562(4)
_cell_angle_gamma                106.287(4)
_cell_formula_units_Z            1
_cell_length_a                   13.475(3)
_cell_length_b                   14.578(3)
_cell_length_c                   16.099(3)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      2.35
_cell_volume                     2667.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.1816
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13718
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0602
_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)+(0.0484P)²+0.0154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3700
_reflns_number_total             9445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901529a.txt
_cod_data_source_block           xb2385m
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2667.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200959
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 0.5000 0.5000 -0.5000 0.0546(12) Uani 0.475(4) 2 d SPU . 1
Cu1' Cu 0.4779(5) 0.4431(4) -0.5072(5) 0.0546(12) Uani 0.263(2) 1 d PDU . 2
Cu2 Cu -0.10304(6) 0.99028(5) -0.06557(6) 0.0390(2) Uani 1 1 d . . .
Cu3 Cu -0.5000 0.0000 0.0000 0.0526(4) Uani 1 2 d S . .
S1 S 0.94430(16) 0.65613(14) -0.01143(13) 0.0611(6) Uani 1 1 d . . .
S2 S 0.05853(16) 0.05351(15) 0.39075(14) 0.0731(6) Uani 1 1 d . . .
N1 N 0.6000(5) 0.5150(6) -0.3630(5) 0.0854(18) Uani 1 1 d U . .
N2 N 0.8215(5) 0.4773(5) -0.0382(5) 0.0749(19) Uani 1 1 d . . .
N3 N 0.9072(5) 0.5081(5) 0.0544(4) 0.0649(18) Uani 1 1 d . . .
N4 N 1.2507(6) 0.7540(6) 0.3564(5) 0.089(2) Uani 1 1 d . . .
N5 N -0.3647(5) 0.0202(4) 0.1225(4) 0.0499(15) Uani 1 1 d . . .
N6 N -0.0348(5) 0.1500(5) 0.4579(5) 0.077(2) Uani 1 1 d . . .
N7 N 0.0716(5) 0.1662(5) 0.5311(4) 0.083(2) Uani 1 1 d . . .
N8 N 0.4639(6) 0.1418(7) 0.7069(6) 0.099(3) Uani 1 1 d . . .
O1 O 0.3567(4) 0.4543(4) -0.4795(4) 0.0741(16) Uani 1 1 d . . .
O2 O 0.4242(4) 0.6181(4) -0.4480(4) 0.0823(17) Uani 1 1 d . . .
O3 O -0.0069(3) 0.5438(3) -0.3599(3) 0.0511(12) Uani 1 1 d . . .
O4 O 0.0877(4) 0.9019(3) -0.0308(3) 0.0497(12) Uani 1 1 d . . .
O5 O -0.0857(4) 0.8875(3) -0.1430(3) 0.0547(13) Uani 1 1 d . . .
O6 O -0.2823(3) 0.9684(3) -0.1547(3) 0.0699(14) Uani 1 1 d . . .
H6WA H -0.3442 0.9248 -0.1651 0.084 Uiso 1 1 d R . .
H6WB H -0.3025 1.0145 -0.1484 0.084 Uiso 1 1 d R . .
O7 O -0.1533(3) 0.8936(3) -0.0026(3) 0.0505(12) Uani 1 1 d . . .
O8 O 0.0207(3) 0.9124(3) 0.1123(3) 0.0474(12) Uani 1 1 d . . .
O9 O -0.3226(4) 0.5978(3) 0.2046(3) 0.0592(13) Uani 1 1 d . . .
O10 O -0.4352(5) 0.1452(4) 0.0141(4) 0.087(2) Uani 1 1 d . . .
O11 O -0.5462(4) 0.1276(4) 0.0835(4) 0.0827(18) Uani 1 1 d . . .
C1 C 0.6077(7) 0.4379(7) -0.3358(6) 0.095(2) Uani 1 1 d U . .
H1 H 0.5632 0.3751 -0.3790 0.114 Uiso 1 1 calc R . .
C2 C 0.6549(7) 0.6001(7) -0.3034(6) 0.090(2) Uani 1 1 d U . .
H2 H 0.6457 0.6554 -0.3236 0.109 Uiso 1 1 calc R . .
C3 C 0.7286(6) 0.6144(7) -0.2088(6) 0.092(2) Uani 1 1 d U . .
H3 H 0.7660 0.6780 -0.1667 0.110 Uiso 1 1 calc R . .
C4 C 0.7457(6) 0.5356(7) -0.1784(6) 0.0753(19) Uani 1 1 d U . .
C5 C 0.6831(6) 0.4460(7) -0.2404(6) 0.089(2) Uani 1 1 d U . .
H5 H 0.6884 0.3891 -0.2219 0.107 Uiso 1 1 calc R . .
C6 C 0.8284(6) 0.5470(6) -0.0808(5) 0.059(2) Uani 1 1 d . . .
C7 C 0.9775(6) 0.5995(6) 0.0782(5) 0.0519(19) Uani 1 1 d . . .
C8 C 1.0751(6) 0.6526(6) 0.1721(5) 0.0530(19) Uani 1 1 d . . .
C9 C 1.0823(7) 0.6112(6) 0.2464(5) 0.069(2) Uani 1 1 d . . .
H9 H 1.0297 0.5484 0.2357 0.083 Uiso 1 1 calc R . .
C10 C 1.1691(8) 0.6654(7) 0.3356(6) 0.087(3) Uani 1 1 d . . .
H10 H 1.1711 0.6385 0.3851 0.105 Uiso 1 1 calc R . .
C11 C 1.2434(7) 0.7910(6) 0.2836(7) 0.095(3) Uani 1 1 d . . .
H11 H 1.2998 0.8523 0.2960 0.114 Uiso 1 1 calc R . .
C12 C 1.1592(6) 0.7454(6) 0.1928(6) 0.068(2) Uani 1 1 d . . .
H12 H 1.1579 0.7757 0.1453 0.082 Uiso 1 1 calc R . .
C13 C 0.3544(7) 0.5385(7) -0.4518(5) 0.064(2) Uani 1 1 d . . .
C14 C 0.2603(5) 0.5418(6) -0.4251(5) 0.0478(18) Uani 1 1 d . . .
C15 C 0.2465(5) 0.6308(5) -0.4041(5) 0.058(2) Uani 1 1 d . . .
H15 H 0.2961 0.6889 -0.4054 0.069 Uiso 1 1 calc R . .
C16 C 0.1595(6) 0.6335(5) -0.3813(5) 0.058(2) Uani 1 1 d . . .
H16 H 0.1492 0.6933 -0.3684 0.069 Uiso 1 1 calc R . .
C17 C 0.0869(5) 0.5474(5) -0.3776(4) 0.0457(17) Uani 1 1 d . . .
C18 C 0.1019(5) 0.4589(5) -0.3952(4) 0.0496(18) Uani 1 1 d . . .
H18 H 0.0543 0.4013 -0.3912 0.059 Uiso 1 1 calc R . .
C19 C 0.1901(6) 0.4571(5) -0.4191(4) 0.054(2) Uani 1 1 d . . .
H19 H 0.2015 0.3976 -0.4312 0.065 Uiso 1 1 calc R . .
C20 C 0.0025(5) 0.6272(5) -0.3000(5) 0.0448(17) Uani 1 1 d . . .
C21 C -0.0842(5) 0.6642(5) -0.3318(4) 0.0448(17) Uani 1 1 d . . .
H21 H -0.1428 0.6382 -0.3940 0.054 Uiso 1 1 calc R . .
C22 C -0.0835(5) 0.7425(5) -0.2689(5) 0.0449(17) Uani 1 1 d . . .
H22 H -0.1430 0.7671 -0.2893 0.054 Uiso 1 1 calc R . .
C23 C 0.0051(5) 0.7825(4) -0.1775(5) 0.0349(15) Uani 1 1 d . . .
C24 C 0.0925(5) 0.7450(5) -0.1484(5) 0.0538(19) Uani 1 1 d . . .
H24 H 0.1524 0.7715 -0.0867 0.065 Uiso 1 1 calc R . .
C25 C 0.0926(5) 0.6681(5) -0.2098(5) 0.0499(19) Uani 1 1 d . . .
H25 H 0.1531 0.6446 -0.1900 0.060 Uiso 1 1 calc R . .
C26 C 0.0024(6) 0.8633(5) -0.1128(5) 0.0422(17) Uani 1 1 d . . .
C27 C -0.0888(6) 0.8747(4) 0.0692(5) 0.0362(16) Uani 1 1 d . . .
C28 C -0.1495(5) 0.8013(4) 0.1050(5) 0.0396(17) Uani 1 1 d . . .
C29 C -0.2657(5) 0.7449(5) 0.0488(5) 0.0511(19) Uani 1 1 d . . .
H29 H -0.3052 0.7528 -0.0105 0.061 Uiso 1 1 calc R . .
C30 C -0.3233(6) 0.6759(5) 0.0817(5) 0.059(2) Uani 1 1 d . . .
H30 H -0.4021 0.6377 0.0443 0.071 Uiso 1 1 calc R . .
C31 C -0.2652(6) 0.6637(5) 0.1688(5) 0.0497(18) Uani 1 1 d . . .
C32 C -0.1478(6) 0.7199(5) 0.2250(5) 0.0519(19) Uani 1 1 d . . .
H32 H -0.1079 0.7114 0.2838 0.062 Uiso 1 1 calc R . .
C33 C -0.0900(5) 0.7898(4) 0.1920(5) 0.0459(18) Uani 1 1 d . . .
H33 H -0.0112 0.8283 0.2292 0.055 Uiso 1 1 calc R . .
C34 C -0.3600(5) 0.4978(5) 0.1639(5) 0.0443(18) Uani 1 1 d . . .
C35 C -0.4312(6) 0.4385(5) 0.1920(5) 0.0544(19) Uani 1 1 d . . .
H35 H -0.4546 0.4670 0.2327 0.065 Uiso 1 1 calc R . .
C36 C -0.4684(5) 0.3360(5) 0.1598(5) 0.058(2) Uani 1 1 d . . .
H36 H -0.5155 0.2957 0.1802 0.070 Uiso 1 1 calc R . .
C37 C -0.4358(6) 0.2928(5) 0.0971(5) 0.0504(19) Uani 1 1 d . . .
C38 C -0.3657(6) 0.3533(5) 0.0674(5) 0.055(2) Uani 1 1 d . . .
H38 H -0.3436 0.3249 0.0256 0.067 Uiso 1 1 calc R . .
C39 C -0.3278(5) 0.4569(5) 0.0997(5) 0.0494(18) Uani 1 1 d . . .
H39 H -0.2820 0.4979 0.0788 0.059 Uiso 1 1 calc R . .
C40 C -0.4754(8) 0.1807(7) 0.0605(7) 0.081(3) Uani 1 1 d . . .
C41 C -0.3514(6) 0.0634(5) 0.2066(5) 0.055(2) Uani 1 1 d . . .
H41 H -0.4128 0.0795 0.2083 0.066 Uiso 1 1 calc R . .
C42 C -0.2539(6) 0.0861(4) 0.2916(5) 0.0504(18) Uani 1 1 d . . .
H42 H -0.2520 0.1153 0.3476 0.061 Uiso 1 1 calc R . .
C43 C -0.1595(6) 0.0657(5) 0.2936(5) 0.0473(18) Uani 1 1 d . . .
C44 C -0.1724(5) 0.0203(5) 0.2075(5) 0.0518(19) Uani 1 1 d . . .
H44 H -0.1124 0.0031 0.2041 0.062 Uiso 1 1 calc R . .
C45 C -0.2735(6) -0.0001(4) 0.1261(5) 0.0501(19) Uani 1 1 d . . .
H45 H -0.2780 -0.0304 0.0692 0.060 Uiso 1 1 calc R . .
C46 C -0.0540(6) 0.0905(5) 0.3803(5) 0.0510(19) Uani 1 1 d . . .
C47 C 0.1305(6) 0.1215(5) 0.5068(5) 0.057(2) Uani 1 1 d . . .
C48 C 0.2461(6) 0.1292(6) 0.5747(6) 0.063(2) Uani 1 1 d . . .
C49 C 0.3002(7) 0.1895(8) 0.6624(7) 0.122(4) Uani 1 1 d . . .
H49 H 0.2646 0.2288 0.6807 0.147 Uiso 1 1 calc R . .
C50 C 0.4083(8) 0.1947(8) 0.7268(7) 0.131(4) Uani 1 1 d . . .
H50 H 0.4431 0.2379 0.7873 0.157 Uiso 1 1 calc R . .
C51 C 0.4139(9) 0.0813(9) 0.6208(8) 0.133(4) Uani 1 1 d . . .
H51 H 0.4529 0.0439 0.6052 0.159 Uiso 1 1 calc R . .
C52 C 0.3043(8) 0.0713(7) 0.5519(6) 0.109(3) Uani 1 1 d . . .
H52 H 0.2705 0.0271 0.4921 0.131 Uiso 1 1 calc R . .
O12 O 0.3518(4) 0.8737(4) 0.1304(4) 0.1021(19) Uani 1 1 d . . .
H12A H 0.4008 0.8721 0.1765 0.123 Uiso 1 1 d R . .
H12B H 0.3721 0.8714 0.0921 0.123 Uiso 1 1 d R . .
O13 O 0.4359(8) 0.8359(9) 0.5411(6) 0.358(8) Uani 1 1 d . . .
H13A H 0.5037 0.8612 0.5737 0.430 Uiso 1 1 d R . .
H13B H 0.3820 0.8137 0.4899 0.430 Uiso 1 1 d R . .
O14 O 0.6782(7) 0.9246(6) 0.6469(5) 0.374(8) Uani 1 1 d . . .
H14A H 0.6616 0.8701 0.6178 0.448 Uiso 1 1 d R . .
H14B H 0.6836 0.9373 0.7016 0.448 Uiso 1 1 d R . .
O15 O 0.3620(7) 0.2593(6) -0.5494(5) 0.112(4) Uani 0.50 1 d PRDU . .
H15B H 0.417(4) 0.251(2) -0.508(6) 0.134 Uiso 0.50 1 d PD . .
H15A H 0.318(7) 0.2707(18) -0.528(8) 0.134 Uiso 0.50 1 d PD . .
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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'
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
N1 Cu1 N1 180.0(3) 2_664 . ?
N1 Cu1 O1 91.0(2) 2_664 . ?
N1 Cu1 O1 89.0(2) . . ?
N1 Cu1 O1 89.0(2) 2_664 2_664 ?
N1 Cu1 O1 91.0(2) . 2_664 ?
O1 Cu1 O1 180.000(1) . 2_664 ?
N1 Cu1 O2 91.9(2) 2_664 . ?
N1 Cu1 O2 88.1(2) . . ?
O1 Cu1 O2 58.15(18) . . ?
O1 Cu1 O2 121.85(18) 2_664 . ?
N1 Cu1 C13 87.6(2) 2_664 2_664 ?
N1 Cu1 C13 92.4(2) . 2_664 ?
O1 Cu1 C13 150.7(2) . 2_664 ?
O1 Cu1 C13 29.3(2) 2_664 2_664 ?
O2 Cu1 C13 151.13(19) . 2_664 ?
Cu1' Cu1' O1 88.6(6) 2_664 . ?
Cu1' Cu1' O2 109.7(7) 2_664 2_664 ?
O1 Cu1' O2 161.2(4) . 2_664 ?
Cu1' Cu1' N1 71.4(5) 2_664 . ?
O1 Cu1' N1 89.6(4) . . ?
O2 Cu1' N1 100.2(3) 2_664 . ?
Cu1' Cu1' N1 66.6(5) 2_664 2_664 ?
O1 Cu1' N1 89.4(3) . 2_664 ?
O2 Cu1' N1 93.9(4) 2_664 2_664 ?
N1 Cu1' N1 138.0(3) . 2_664 ?
Cu1' Cu1' O1 51.7(5) 2_664 2_664 ?
O1 Cu1' O1 140.3(3) . 2_664 ?
O2 Cu1' O1 58.2(3) 2_664 2_664 ?
N1 Cu1' O1 78.6(3) . 2_664 ?
N1 Cu1' O1 75.8(3) 2_664 2_664 ?
Cu1' Cu1' O15 167.3(6) 2_664 . ?
O1 Cu1' O15 82.0(3) . . ?
O2 Cu1' O15 79.3(3) 2_664 . ?
N1 Cu1' O15 116.7(4) . . ?
N1 Cu1' O15 104.7(4) 2_664 . ?
O1 Cu1' O15 137.2(4) 2_664 . ?
O5 Cu2 O4 168.19(17) . 2_575 ?
O5 Cu2 O7 89.52(17) . . ?
O4 Cu2 O7 89.74(17) 2_575 . ?
O5 Cu2 O8 87.65(17) . 2_575 ?
O4 Cu2 O8 90.71(17) 2_575 2_575 ?
O7 Cu2 O8 168.30(16) . 2_575 ?
O5 Cu2 O6 99.83(17) . . ?
O4 Cu2 O6 91.96(17) 2_575 . ?
O7 Cu2 O6 90.37(16) . . ?
O8 Cu2 O6 101.30(16) 2_575 . ?
O5 Cu2 Cu2 85.36(13) . 2_575 ?
O4 Cu2 Cu2 82.88(13) 2_575 2_575 ?
O7 Cu2 Cu2 80.83(12) . 2_575 ?
O8 Cu2 Cu2 87.62(12) 2_575 2_575 ?
O6 Cu2 Cu2 169.79(12) . 2_575 ?
O10 Cu3 O10 180.0(4) . 2_455 ?
O10 Cu3 N5 91.0(2) . 2_455 ?
O10 Cu3 N5 89.0(2) 2_455 2_455 ?
O10 Cu3 N5 89.0(2) . . ?
O10 Cu3 N5 91.0(2) 2_455 . ?
N5 Cu3 N5 180.0(5) 2_455 . ?
O10 Cu3 O11 56.6(2) . . ?
O10 Cu3 O11 123.4(2) 2_455 . ?
N5 Cu3 O11 91.3(2) 2_455 . ?
N5 Cu3 O11 88.7(2) . . ?
C6 S1 C7 87.4(4) . . ?
C46 S2 C47 87.9(4) . . ?
C2 N1 C1 119.5(9) . . ?
C2 N1 Cu1 120.6(7) . . ?
C1 N1 Cu1 119.9(7) . . ?
C2 N1 Cu1' 141.6(7) . . ?
C1 N1 Cu1' 98.7(7) . . ?
Cu1 N1 Cu1' 21.35(18) . . ?
C2 N1 Cu1' 100.2(7) . 2_664 ?
C1 N1 Cu1' 140.2(7) . 2_664 ?
Cu1 N1 Cu1' 20.64(17) . 2_664 ?
Cu1' N1 Cu1' 42.0(3) . 2_664 ?
C6 N2 N3 113.1(6) . . ?
C7 N3 N2 112.1(6) . . ?
C10 N4 C11 115.9(8) . . ?
C45 N5 C41 113.8(6) . . ?
C45 N5 Cu3 121.7(5) . . ?
C41 N5 Cu3 124.3(4) . . ?
C46 N6 N7 111.7(5) . . ?
C47 N7 N6 113.3(6) . . ?
C50 N8 C51 117.7(9) . . ?
C13 O1 Cu1' 120.8(5) . . ?
C13 O1 Cu1 98.6(5) . . ?
Cu1' O1 Cu1 22.35(18) . . ?
C13 O1 Cu1' 81.3(5) . 2_664 ?
Cu1' O1 Cu1' 39.7(3) . 2_664 ?
Cu1 O1 Cu1' 17.36(17) . 2_664 ?
C13 O2 Cu1' 97.4(5) . 2_664 ?
C13 O2 Cu1 80.1(5) . . ?
Cu1' O2 Cu1 17.32(17) 2_664 . ?
C20 O3 C17 118.4(5) . . ?
C26 O4 Cu2 124.6(4) . 2_575 ?
C26 O5 Cu2 122.3(4) . . ?
Cu2 O6 H6WA 131.1 . . ?
Cu2 O6 H6WB 117.8 . . ?
H6WA O6 H6WB 96.0 . . ?
C27 O7 Cu2 126.8(4) . . ?
C27 O8 Cu2 118.8(4) . 2_575 ?
C34 O9 C31 118.2(5) . . ?
C40 O10 Cu3 102.9(6) . . ?
C40 O11 Cu3 77.9(6) . . ?
N1 C1 C5 121.5(9) . . ?
N1 C1 H1 119.3 . . ?
C5 C1 H1 119.3 . . ?
N1 C2 C3 122.6(9) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 117.1(8) . . ?
C5 C4 C6 120.7(8) . . ?
C3 C4 C6 122.2(9) . . ?
C4 C5 C1 119.3(9) . . ?
C4 C5 H5 120.4 . . ?
C1 C5 H5 120.4 . . ?
N2 C6 C4 124.5(7) . . ?
N2 C6 S1 113.4(5) . . ?
C4 C6 S1 122.1(6) . . ?
N3 C7 C8 124.3(7) . . ?
N3 C7 S1 114.0(5) . . ?
C8 C7 S1 121.8(6) . . ?
C9 C8 C12 117.7(7) . . ?
C9 C8 C7 118.8(7) . . ?
C12 C8 C7 123.4(7) . . ?
C10 C9 C8 118.3(7) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N4 C10 C9 124.6(8) . . ?
N4 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
N4 C11 C12 124.6(8) . . ?
N4 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C11 C12 C8 118.8(8) . . ?
C11 C12 H12 120.6 . . ?
C8 C12 H12 120.6 . . ?
O2 C13 O1 123.1(8) . . ?
O2 C13 C14 119.1(8) . . ?
O1 C13 C14 117.8(8) . . ?
C19 C14 C15 119.8(6) . . ?
C19 C14 C13 120.3(7) . . ?
C15 C14 C13 120.0(7) . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 O3 116.2(6) . . ?
C16 C17 O3 123.1(6) . . ?
C17 C18 C19 118.5(6) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 120.9(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C25 121.1(6) . . ?
C21 C20 O3 117.8(6) . . ?
C25 C20 O3 121.0(6) . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.1(6) . . ?
C24 C23 C26 121.9(6) . . ?
C22 C23 C26 119.0(5) . . ?
C23 C24 C25 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 119.4(6) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O5 C26 O4 124.8(6) . . ?
O5 C26 C23 117.6(6) . . ?
O4 C26 C23 117.5(6) . . ?
O8 C27 O7 125.9(6) . . ?
O8 C27 C28 118.2(6) . . ?
O7 C27 C28 116.0(6) . . ?
C33 C28 C29 121.1(6) . . ?
C33 C28 C27 120.3(6) . . ?
C29 C28 C27 118.6(6) . . ?
C28 C29 C30 119.0(6) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.1(7) . . ?
C30 C31 O9 121.5(7) . . ?
C32 C31 O9 118.3(6) . . ?
C31 C32 C33 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C28 C33 C32 119.9(6) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 O9 114.9(7) . . ?
C35 C34 C39 121.1(6) . . ?
O9 C34 C39 124.0(6) . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.3(7) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 C40 118.9(8) . . ?
C36 C37 C40 121.6(8) . . ?
C37 C38 C39 120.3(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 118.7(6) . . ?
C34 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
O10 C40 O11 122.6(9) . . ?
O10 C40 C37 120.1(9) . . ?
O11 C40 C37 117.3(10) . . ?
N5 C41 C42 125.2(6) . . ?
N5 C41 H41 117.4 . . ?
C42 C41 H41 117.4 . . ?
C43 C42 C41 120.1(7) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 115.3(6) . . ?
C44 C43 C46 122.3(7) . . ?
C42 C43 C46 122.4(7) . . ?
C43 C44 C45 120.5(6) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
N5 C45 C44 125.0(7) . . ?
N5 C45 H45 117.5 . . ?
C44 C45 H45 117.5 . . ?
N6 C46 C43 121.0(6) . . ?
N6 C46 S2 113.9(5) . . ?
C43 C46 S2 125.1(6) . . ?
N7 C47 C48 121.7(7) . . ?
N7 C47 S2 113.2(5) . . ?
C48 C47 S2 125.1(6) . . ?
C49 C48 C52 116.5(8) . . ?
C49 C48 C47 121.6(8) . . ?
C52 C48 C47 121.9(8) . . ?
C48 C49 C50 121.1(9) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
N8 C50 C49 123.2(9) . . ?
N8 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
N8 C51 C52 122.4(10) . . ?
N8 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C51 C52 C48 118.9(9) . . ?
C51 C52 H52 120.5 . . ?
C48 C52 H52 120.5 . . ?
H12A O12 H12B 108.1 . . ?
H13A O13 H13B 149.7 . . ?
H14A O14 H14B 121.6 . . ?
Cu1' O15 H15B 92.1(17) . . ?
Cu1' O15 H15A 91.8(18) . . ?
H15B O15 H15A 111(2) . . ?
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 N1 2.013(7) 2_664 ?
Cu1 N1 2.013(7) . ?
Cu1 O1 2.032(4) . ?
Cu1 O1 2.032(4) 2_664 ?
Cu1 O2 2.445(5) . ?
Cu1 C13 2.546(8) 2_664 ?
Cu1' Cu1' 1.546(12) 2_664 ?
Cu1' O1 1.898(9) . ?
Cu1' O2 2.073(9) 2_664 ?
Cu1' N1 2.121(9) . ?
Cu1' N1 2.190(9) 2_664 ?
Cu1' O1 2.419(8) 2_664 ?
Cu1' O15 2.526(10) . ?
Cu2 O5 1.941(4) . ?
Cu2 O4 1.952(4) 2_575 ?
Cu2 O7 1.971(4) . ?
Cu2 O8 1.972(4) 2_575 ?
Cu2 O6 2.160(4) . ?
Cu2 Cu2 2.6372(15) 2_575 ?
Cu3 O10 1.991(5) . ?
Cu3 O10 1.991(5) 2_455 ?
Cu3 N5 1.991(5) 2_455 ?
Cu3 N5 1.991(5) . ?
Cu3 O11 2.506(5) . ?
S1 C6 1.714(7) . ?
S1 C7 1.727(6) . ?
S2 C46 1.702(6) . ?
S2 C47 1.707(7) . ?
N1 C2 1.263(9) . ?
N1 C1 1.278(9) . ?
N1 Cu1' 2.190(9) 2_664 ?
N2 C6 1.304(8) . ?
N2 N3 1.380(7) . ?
N3 C7 1.296(8) . ?
N4 C10 1.334(9) . ?
N4 C11 1.336(9) . ?
N5 C45 1.324(7) . ?
N5 C41 1.331(8) . ?
N6 C46 1.303(8) . ?
N6 N7 1.373(7) . ?
N7 C47 1.295(7) . ?
N8 C50 1.307(10) . ?
N8 C51 1.317(11) . ?
O1 C13 1.260(8) . ?
O1 Cu1' 2.419(8) 2_664 ?
O2 C13 1.248(8) . ?
O2 Cu1' 2.073(9) 2_664 ?
O3 C20 1.385(7) . ?
O3 C17 1.391(6) . ?
O4 C26 1.265(7) . ?
O4 Cu2 1.952(4) 2_575 ?
O5 C26 1.261(7) . ?
O6 H6WA 0.8306 . ?
O6 H6WB 0.8001 . ?
O7 C27 1.260(6) . ?
O8 C27 1.258(6) . ?
O8 Cu2 1.972(4) 2_575 ?
O9 C34 1.368(7) . ?
O9 C31 1.395(7) . ?
O10 C40 1.222(10) . ?
O11 C40 1.263(9) . ?
C1 C5 1.428(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.328(10) . ?
C4 C6 1.471(9) . ?
C5 H5 0.9300 . ?
C7 C8 1.460(9) . ?
C8 C9 1.393(8) . ?
C8 C12 1.393(9) . ?
C9 C10 1.372(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.360(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.502(9) . ?
C14 C19 1.371(8) . ?
C14 C15 1.377(8) . ?
C15 C16 1.369(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(8) . ?
C18 C19 1.395(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.367(7) . ?
C20 C25 1.372(8) . ?
C21 C22 1.412(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(7) . ?
C23 C26 1.479(8) . ?
C24 C25 1.388(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.484(7) . ?
C28 C33 1.369(8) . ?
C28 C29 1.373(7) . ?
C29 C30 1.391(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(8) . ?
C32 C33 1.400(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.364(8) . ?
C34 C39 1.394(8) . ?
C35 C36 1.382(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(8) . ?
C37 C40 1.516(10) . ?
C38 C39 1.397(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C41 C42 1.378(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(8) . ?
C43 C46 1.444(8) . ?
C44 C45 1.379(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C47 C48 1.463(9) . ?
C48 C49 1.331(10) . ?
C48 C52 1.407(10) . ?
C49 C50 1.383(10) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.399(11) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
O12 H12A 0.7810 . ?
O12 H12B 0.7668 . ?
O13 H13A 0.7884 . ?
O13 H13B 0.7916 . ?
O14 H14A 0.7838 . ?
O14 H14B 0.8440 . ?
O15 H15B 0.832(11) . ?
O15 H15A 0.829(11) . ?
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
O15 H15B O2 0.832(11) 2.83(8) 2.954(10) 91(6) 2_664
O15 H15A O1 0.829(11) 2.52(3) 2.940(10) 112(2) .
O14 H14B O6 0.84 2.12 2.964(8) 173.0 1_656
O14 H14A O15 0.78 1.92 2.700(16) 173.8 2_665
O13 H13B N4 0.79 2.02 2.812(10) 176.4 1_455
O13 H13A O14 0.79 2.01 2.795(12) 175.2 .
O12 H12B O10 0.77 2.21 2.972(9) 175.2 2_565
O12 H12A N8 0.78 2.11 2.891(8) 174.6 2_666
O6 H6WB O12 0.80 1.95 2.752(6) 178.6 2_575
O6 H6WA O11 0.83 2.38 3.059(7) 138.9 2_465
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
O1 Cu1 N1 C2 -102.4(6) . . . . ?
O1 Cu1 N1 C2 77.6(6) 2_664 . . . ?
O2 Cu1 N1 C2 -44.3(6) . . . . ?
C13 Cu1 N1 C2 106.8(7) 2_664 . . . ?
O1 Cu1 N1 C1 77.2(6) . . . . ?
O1 Cu1 N1 C1 -102.8(6) 2_664 . . . ?
O2 Cu1 N1 C1 135.3(6) . . . . ?
C13 Cu1 N1 C1 -73.5(6) 2_664 . . . ?
O1 Cu1 N1 Cu1' 69.1(6) . . . . ?
O1 Cu1 N1 Cu1' -110.9(6) 2_664 . . . ?
O2 Cu1 N1 Cu1' 127.2(6) . . . . ?
C13 Cu1 N1 Cu1' -81.7(6) 2_664 . . . ?
O1 Cu1 N1 Cu1' -110.9(6) . . . 2_664 ?
O1 Cu1 N1 Cu1' 69.1(6) 2_664 . . 2_664 ?
O2 Cu1 N1 Cu1' -52.8(6) . . . 2_664 ?
C13 Cu1 N1 Cu1' 98.3(6) 2_664 . . 2_664 ?
Cu1' Cu1' N1 C2 11.8(12) 2_664 . . . ?
O1 Cu1' N1 C2 -76.8(10) . . . . ?
O2 Cu1' N1 C2 119.4(9) 2_664 . . . ?
N1 Cu1' N1 C2 11.8(12) 2_664 . . . ?
O1 Cu1' N1 C2 65.0(10) 2_664 . . . ?
O15 Cu1' N1 C2 -157.6(9) . . . . ?
Cu1' Cu1' N1 C1 -172.9(7) 2_664 . . . ?
O1 Cu1' N1 C1 98.5(6) . . . . ?
O2 Cu1' N1 C1 -65.3(6) 2_664 . . . ?
N1 Cu1' N1 C1 -172.9(7) 2_664 . . . ?
O1 Cu1' N1 C1 -119.7(5) 2_664 . . . ?
O15 Cu1' N1 C1 17.7(7) . . . . ?
Cu1' Cu1' N1 Cu1 0.0 2_664 . . . ?
O1 Cu1' N1 Cu1 -88.7(6) . . . . ?
O2 Cu1' N1 Cu1 107.5(7) 2_664 . . . ?
N1 Cu1' N1 Cu1 0.0 2_664 . . . ?
O1 Cu1' N1 Cu1 53.2(5) 2_664 . . . ?
O15 Cu1' N1 Cu1 -169.4(8) . . . . ?
O1 Cu1' N1 Cu1' -88.7(6) . . . 2_664 ?
O2 Cu1' N1 Cu1' 107.5(7) 2_664 . . 2_664 ?
N1 Cu1' N1 Cu1' 0.0 2_664 . . 2_664 ?
O1 Cu1' N1 Cu1' 53.2(5) 2_664 . . 2_664 ?
O15 Cu1' N1 Cu1' -169.4(8) . . . 2_664 ?
C6 N2 N3 C7 -1.4(9) . . . . ?
O10 Cu3 N5 C45 -99.3(5) . . . . ?
O10 Cu3 N5 C45 80.7(5) 2_455 . . . ?
O11 Cu3 N5 C45 -155.9(5) . . . . ?
O10 Cu3 N5 C41 74.0(6) . . . . ?
O10 Cu3 N5 C41 -106.0(6) 2_455 . . . ?
O11 Cu3 N5 C41 17.4(5) . . . . ?
C46 N6 N7 C47 1.7(10) . . . . ?
Cu1' Cu1' O1 C13 -6.8(8) 2_664 . . . ?
O2 Cu1' O1 C13 -173.7(12) 2_664 . . . ?
N1 Cu1' O1 C13 64.6(7) . . . . ?
N1 Cu1' O1 C13 -73.4(6) 2_664 . . . ?
O1 Cu1' O1 C13 -6.8(8) 2_664 . . . ?
O15 Cu1' O1 C13 -178.3(6) . . . . ?
Cu1' Cu1' O1 Cu1 0.000(2) 2_664 . . . ?
O2 Cu1' O1 Cu1 -166.9(17) 2_664 . . . ?
N1 Cu1' O1 Cu1 71.4(5) . . . . ?
N1 Cu1' O1 Cu1 -66.6(5) 2_664 . . . ?
O1 Cu1' O1 Cu1 0.000(1) 2_664 . . . ?
O15 Cu1' O1 Cu1 -171.5(6) . . . . ?
O2 Cu1' O1 Cu1' -166.9(17) 2_664 . . 2_664 ?
N1 Cu1' O1 Cu1' 71.4(5) . . . 2_664 ?
N1 Cu1' O1 Cu1' -66.6(5) 2_664 . . 2_664 ?
O1 Cu1' O1 Cu1' 0.0 2_664 . . 2_664 ?
O15 Cu1' O1 Cu1' -171.5(6) . . . 2_664 ?
N1 Cu1 O1 C13 -93.3(5) 2_664 . . . ?
N1 Cu1 O1 C13 86.7(5) . . . . ?
O2 Cu1 O1 C13 -1.7(4) . . . . ?
C13 Cu1 O1 C13 180.000(1) 2_664 . . . ?
N1 Cu1 O1 Cu1' 92.6(6) 2_664 . . . ?
N1 Cu1 O1 Cu1' -87.4(6) . . . . ?
O2 Cu1 O1 Cu1' -175.8(5) . . . . ?
C13 Cu1 O1 Cu1' 5.9(7) 2_664 . . . ?
N1 Cu1 O1 Cu1' -87.4(6) 2_664 . . 2_664 ?
N1 Cu1 O1 Cu1' 92.6(6) . . . 2_664 ?
O2 Cu1 O1 Cu1' 4.2(5) . . . 2_664 ?
C13 Cu1 O1 Cu1' -174.1(7) 2_664 . . 2_664 ?
N1 Cu1 O2 C13 91.7(5) 2_664 . . . ?
N1 Cu1 O2 C13 -88.3(5) . . . . ?
O1 Cu1 O2 C13 1.7(4) . . . . ?
O1 Cu1 O2 C13 -178.3(4) 2_664 . . . ?
C13 Cu1 O2 C13 180.000(1) 2_664 . . . ?
N1 Cu1 O2 Cu1' -85.1(6) 2_664 . . 2_664 ?
N1 Cu1 O2 Cu1' 94.9(6) . . . 2_664 ?
O1 Cu1 O2 Cu1' -175.1(6) . . . 2_664 ?
O1 Cu1 O2 Cu1' 4.9(6) 2_664 . . 2_664 ?
C13 Cu1 O2 Cu1' 3.2(8) 2_664 . . 2_664 ?
O4 Cu2 O5 C26 6.6(11) 2_575 . . . ?
O7 Cu2 O5 C26 -79.8(5) . . . . ?
O8 Cu2 O5 C26 88.8(5) 2_575 . . . ?
O6 Cu2 O5 C26 -170.1(4) . . . . ?
Cu2 Cu2 O5 C26 1.0(4) 2_575 . . . ?
O5 Cu2 O7 C27 88.1(5) . . . . ?
O4 Cu2 O7 C27 -80.1(5) 2_575 . . . ?
O8 Cu2 O7 C27 12.2(12) 2_575 . . . ?
O6 Cu2 O7 C27 -172.1(5) . . . . ?
Cu2 Cu2 O7 C27 2.7(4) 2_575 . . . ?
N5 Cu3 O10 C40 92.9(6) 2_455 . . . ?
N5 Cu3 O10 C40 -87.1(6) . . . . ?
O11 Cu3 O10 C40 2.0(5) . . . . ?
O10 Cu3 O11 C40 -1.9(5) . . . . ?
O10 Cu3 O11 C40 178.1(5) 2_455 . . . ?
N5 Cu3 O11 C40 -92.3(5) 2_455 . . . ?
N5 Cu3 O11 C40 87.7(5) . . . . ?
C2 N1 C1 C5 -4.2(12) . . . . ?
Cu1 N1 C1 C5 176.2(5) . . . . ?
Cu1' N1 C1 C5 179.2(7) . . . . ?
Cu1' N1 C1 C5 171.7(6) 2_664 . . . ?
C1 N1 C2 C3 3.0(13) . . . . ?
Cu1 N1 C2 C3 -177.4(5) . . . . ?
Cu1' N1 C2 C3 177.6(6) . . . . ?
Cu1' N1 C2 C3 -174.3(7) 2_664 . . . ?
N1 C2 C3 C4 1.7(13) . . . . ?
C2 C3 C4 C5 -4.9(12) . . . . ?
C2 C3 C4 C6 175.9(7) . . . . ?
C3 C4 C5 C1 3.7(11) . . . . ?
C6 C4 C5 C1 -177.0(6) . . . . ?
N1 C1 C5 C4 0.8(12) . . . . ?
N3 N2 C6 C4 -177.6(6) . . . . ?
N3 N2 C6 S1 2.0(8) . . . . ?
C5 C4 C6 N2 -23.7(12) . . . . ?
C3 C4 C6 N2 155.4(8) . . . . ?
C5 C4 C6 S1 156.7(6) . . . . ?
C3 C4 C6 S1 -24.1(10) . . . . ?
C7 S1 C6 N2 -1.5(6) . . . . ?
C7 S1 C6 C4 178.0(6) . . . . ?
N2 N3 C7 C8 178.9(6) . . . . ?
N2 N3 C7 S1 0.2(8) . . . . ?
C6 S1 C7 N3 0.7(5) . . . . ?
C6 S1 C7 C8 -178.0(6) . . . . ?
N3 C7 C8 C9 -12.4(10) . . . . ?
S1 C7 C8 C9 166.1(5) . . . . ?
N3 C7 C8 C12 170.7(6) . . . . ?
S1 C7 C8 C12 -10.8(9) . . . . ?
C12 C8 C9 C10 2.1(10) . . . . ?
C7 C8 C9 C10 -174.9(7) . . . . ?
C11 N4 C10 C9 1.3(13) . . . . ?
C8 C9 C10 N4 -2.8(13) . . . . ?
C10 N4 C11 C12 0.8(13) . . . . ?
N4 C11 C12 C8 -1.3(13) . . . . ?
C9 C8 C12 C11 -0.2(11) . . . . ?
C7 C8 C12 C11 176.7(7) . . . . ?
Cu1' O2 C13 O1 -1.8(9) 2_664 . . . ?
Cu1 O2 C13 O1 -2.8(7) . . . . ?
Cu1' O2 C13 C14 -179.8(6) 2_664 . . . ?
Cu1 O2 C13 C14 179.3(6) . . . . ?
Cu1' O1 C13 O2 5.9(11) . . . . ?
Cu1 O1 C13 O2 3.3(9) . . . . ?
Cu1' O1 C13 O2 1.6(8) 2_664 . . . ?
Cu1' O1 C13 C14 -176.1(5) . . . . ?
Cu1 O1 C13 C14 -178.7(5) . . . . ?
Cu1' O1 C13 C14 179.5(6) 2_664 . . . ?
O2 C13 C14 C19 -173.2(7) . . . . ?
O1 C13 C14 C19 8.7(10) . . . . ?
O2 C13 C14 C15 5.0(11) . . . . ?
O1 C13 C14 C15 -173.1(7) . . . . ?
C19 C14 C15 C16 -2.8(10) . . . . ?
C13 C14 C15 C16 179.0(6) . . . . ?
C14 C15 C16 C17 1.3(11) . . . . ?
C15 C16 C17 C18 0.9(10) . . . . ?
C15 C16 C17 O3 -176.4(6) . . . . ?
C20 O3 C17 C18 149.2(6) . . . . ?
C20 O3 C17 C16 -33.4(9) . . . . ?
C16 C17 C18 C19 -1.5(10) . . . . ?
O3 C17 C18 C19 176.0(5) . . . . ?
C15 C14 C19 C18 2.3(10) . . . . ?
C13 C14 C19 C18 -179.5(6) . . . . ?
C17 C18 C19 C14 -0.1(10) . . . . ?
C17 O3 C20 C21 127.6(6) . . . . ?
C17 O3 C20 C25 -55.8(8) . . . . ?
C25 C20 C21 C22 -3.3(9) . . . . ?
O3 C20 C21 C22 173.3(5) . . . . ?
C20 C21 C22 C23 1.6(9) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C21 C22 C23 C26 -179.0(5) . . . . ?
C22 C23 C24 C25 0.2(9) . . . . ?
C26 C23 C24 C25 179.0(6) . . . . ?
C21 C20 C25 C24 3.4(10) . . . . ?
O3 C20 C25 C24 -173.1(5) . . . . ?
C23 C24 C25 C20 -1.8(10) . . . . ?
Cu2 O5 C26 O4 0.0(9) . . . . ?
Cu2 O5 C26 C23 178.8(4) . . . . ?
Cu2 O4 C26 O5 -1.6(9) 2_575 . . . ?
Cu2 O4 C26 C23 179.6(3) 2_575 . . . ?
C24 C23 C26 O5 -174.3(5) . . . . ?
C22 C23 C26 O5 4.5(8) . . . . ?
C24 C23 C26 O4 4.6(9) . . . . ?
C22 C23 C26 O4 -176.6(5) . . . . ?
Cu2 O8 C27 O7 -0.5(8) 2_575 . . . ?
Cu2 O8 C27 C28 179.8(4) 2_575 . . . ?
Cu2 O7 C27 O8 -2.3(9) . . . . ?
Cu2 O7 C27 C28 177.5(3) . . . . ?
O8 C27 C28 C33 12.4(8) . . . . ?
O7 C27 C28 C33 -167.4(5) . . . . ?
O8 C27 C28 C29 -167.0(6) . . . . ?
O7 C27 C28 C29 13.2(8) . . . . ?
C33 C28 C29 C30 0.6(9) . . . . ?
C27 C28 C29 C30 -180.0(5) . . . . ?
C28 C29 C30 C31 -0.4(10) . . . . ?
C29 C30 C31 C32 -0.3(10) . . . . ?
C29 C30 C31 O9 177.4(5) . . . . ?
C34 O9 C31 C30 70.5(8) . . . . ?
C34 O9 C31 C32 -111.8(6) . . . . ?
C30 C31 C32 C33 0.6(10) . . . . ?
O9 C31 C32 C33 -177.1(5) . . . . ?
C29 C28 C33 C32 -0.3(9) . . . . ?
C27 C28 C33 C32 -179.6(5) . . . . ?
C31 C32 C33 C28 -0.4(9) . . . . ?
C31 O9 C34 C35 -170.0(5) . . . . ?
C31 O9 C34 C39 11.3(9) . . . . ?
O9 C34 C35 C36 -176.0(5) . . . . ?
C39 C34 C35 C36 2.8(9) . . . . ?
C34 C35 C36 C37 -1.5(9) . . . . ?
C35 C36 C37 C38 0.1(9) . . . . ?
C35 C36 C37 C40 -179.9(6) . . . . ?
C36 C37 C38 C39 -0.1(9) . . . . ?
C40 C37 C38 C39 179.9(6) . . . . ?
C35 C34 C39 C38 -2.8(9) . . . . ?
O9 C34 C39 C38 175.9(5) . . . . ?
C37 C38 C39 C34 1.4(9) . . . . ?
Cu3 O10 C40 O11 -3.9(10) . . . . ?
Cu3 O10 C40 C37 172.9(5) . . . . ?
Cu3 O11 C40 O10 3.1(8) . . . . ?
Cu3 O11 C40 C37 -173.8(6) . . . . ?
C38 C37 C40 O10 8.1(11) . . . . ?
C36 C37 C40 O10 -171.9(7) . . . . ?
C38 C37 C40 O11 -174.9(6) . . . . ?
C36 C37 C40 O11 5.1(10) . . . . ?
C45 N5 C41 C42 -0.2(10) . . . . ?
Cu3 N5 C41 C42 -173.9(5) . . . . ?
N5 C41 C42 C43 1.2(10) . . . . ?
C41 C42 C43 C44 -1.7(9) . . . . ?
C41 C42 C43 C46 178.3(6) . . . . ?
C42 C43 C44 C45 1.5(9) . . . . ?
C46 C43 C44 C45 -178.5(5) . . . . ?
C41 N5 C45 C44 -0.1(9) . . . . ?
Cu3 N5 C45 C44 173.8(4) . . . . ?
C43 C44 C45 N5 -0.6(10) . . . . ?
N7 N6 C46 C43 -178.1(6) . . . . ?
N7 N6 C46 S2 -1.9(8) . . . . ?
C44 C43 C46 N6 166.7(7) . . . . ?
C42 C43 C46 N6 -13.3(10) . . . . ?
C44 C43 C46 S2 -9.0(9) . . . . ?
C42 C43 C46 S2 171.0(5) . . . . ?
C47 S2 C46 N6 1.3(6) . . . . ?
C47 S2 C46 C43 177.3(6) . . . . ?
N6 N7 C47 C48 -179.9(6) . . . . ?
N6 N7 C47 S2 -0.7(8) . . . . ?
C46 S2 C47 N7 -0.3(6) . . . . ?
C46 S2 C47 C48 178.9(6) . . . . ?
N7 C47 C48 C49 -5.9(12) . . . . ?
S2 C47 C48 C49 175.0(7) . . . . ?
N7 C47 C48 C52 172.1(8) . . . . ?
S2 C47 C48 C52 -7.0(10) . . . . ?
C52 C48 C49 C50 0.4(14) . . . . ?
C47 C48 C49 C50 178.5(8) . . . . ?
C51 N8 C50 C49 0.4(17) . . . . ?
C48 C49 C50 N8 -0.2(17) . . . . ?
C50 N8 C51 C52 -0.9(17) . . . . ?
N8 C51 C52 C48 1.2(16) . . . . ?
C49 C48 C52 C51 -0.9(13) . . . . ?
C47 C48 C52 C51 -179.0(8) . . . . ?
