#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:37:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201592.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_7201592
loop_
_publ_author_name
'Du, Miao'
'Zhang, Zhi-Hui'
'You, Yan-Ping'
'Zhao, Xiao-Jun'
_publ_section_title
;
 R-Isophthalate (R = --H, --NO2, and --COOH) as modular building blocks
 for mixed-ligand coordination polymers incorporated with a versatile
 connector 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              306
_journal_paper_doi               10.1039/b711447h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C80 H76 Cu4 N28 O36'
_chemical_formula_weight         2259.85
_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                95.956(5)
_cell_angle_beta                 95.262(4)
_cell_angle_gamma                110.902(5)
_cell_formula_units_Z            2
_cell_length_a                   15.987(5)
_cell_length_b                   16.865(5)
_cell_length_c                   18.229(6)
_cell_measurement_reflns_used    1515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.78
_cell_volume                     4523(2)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEX II 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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24813
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.747202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         15729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0588
_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)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                8679
_reflns_number_total             15729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711447h.txt
_cod_data_source_block           2b
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201592
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 0.23566(4) 0.61761(4) 0.26182(3) 0.02874(18) Uani 1 1 d . . .
Cu2 Cu 0.27423(5) 1.12797(4) 0.76679(4) 0.03180(19) Uani 1 1 d . . .
Cu3 Cu 0.25070(4) 0.12393(4) 0.23555(3) 0.03344(19) Uani 1 1 d . . .
Cu4 Cu 0.24845(5) 0.61911(4) 0.73510(4) 0.0351(2) Uani 1 1 d . . .
O1 O 0.1643(2) 0.6015(2) 0.16433(19) 0.0341(9) Uani 1 1 d . . .
O2 O 0.2708(3) 0.6942(3) 0.1108(2) 0.0442(10) Uani 1 1 d . . .
O3 O -0.1457(3) 0.5875(4) 0.0558(3) 0.0833(17) Uani 1 1 d . . .
O4 O -0.1578(3) 0.6236(4) -0.0522(3) 0.0828(17) Uani 1 1 d . . .
O5 O 0.0510(3) 0.6019(3) -0.2194(2) 0.0564(12) Uani 1 1 d . . .
O6 O 0.1934(2) 0.6251(2) -0.17307(18) 0.0328(9) Uani 1 1 d . . .
O7 O 0.2963(3) 0.6277(2) 0.36277(19) 0.0389(10) Uani 1 1 d . . .
O8 O 0.4334(3) 0.6893(3) 0.3319(2) 0.0606(13) Uani 1 1 d . . .
O9 O 0.3048(3) 0.6169(2) 0.6447(2) 0.0379(10) Uani 1 1 d . . .
O10 O 0.4207(3) 0.5928(3) 0.7017(2) 0.0573(12) Uani 1 1 d . . .
O11 O 0.6686(3) 0.5932(3) 0.5699(3) 0.0680(14) Uani 1 1 d . . .
O12 O 0.6741(3) 0.6261(4) 0.4598(3) 0.098(2) Uani 1 1 d . . .
O13 O 0.2148(3) 1.1314(2) 0.8561(2) 0.0380(10) Uani 1 1 d . . .
O14 O 0.1055(3) 1.1572(3) 0.7915(2) 0.0540(12) Uani 1 1 d . . .
O15 O -0.1729(3) 1.1289(4) 1.0117(3) 0.093(2) Uani 1 1 d . . .
O16 O -0.1540(3) 1.1662(3) 0.9045(3) 0.0639(14) Uani 1 1 d . . .
O17 O 0.0475(3) 1.0558(3) 1.1567(2) 0.0488(11) Uani 1 1 d . . .
O18 O 0.1908(3) 1.1093(2) 1.13247(19) 0.0386(10) Uani 1 1 d . . .
O19 O 0.3098(3) 0.1402(2) 0.33788(19) 0.0382(10) Uani 1 1 d . . .
O20 O 0.4563(3) 0.1906(3) 0.3230(2) 0.0534(12) Uani 1 1 d . . .
O21 O 0.2433(3) 0.1329(3) 0.5976(2) 0.0486(11) Uani 1 1 d . . .
O22 O 0.3422(3) 0.1175(2) 0.6845(2) 0.0409(10) Uani 1 1 d . . .
O23 O 0.6239(3) 0.0961(4) 0.6054(3) 0.0905(19) Uani 1 1 d . . .
O24 O 0.6604(3) 0.1310(4) 0.5015(3) 0.0861(18) Uani 1 1 d . . .
O25 O 0.1188(2) 0.5119(2) 0.2947(2) 0.0419(10) Uani 1 1 d . . .
H25A H 0.0674 0.4961 0.2570 0.063 Uiso 1 1 d R . .
H25B H 0.1042 0.5321 0.3412 0.063 Uiso 1 1 d R . .
O26 O 0.3753(3) 0.2385(2) 0.2086(2) 0.0535(12) Uani 1 1 d . . .
H26' H 0.3606 0.2890 0.2099 0.080 Uiso 1 1 d R . .
H26" H 0.3882 0.2238 0.1597 0.080 Uiso 1 1 d R . .
O27 O 0.1290(3) 0.0105(2) 0.2745(2) 0.0457(11) Uani 1 1 d . . .
H27A H 0.1435 -0.0402 0.2732 0.069 Uiso 1 1 d R . .
H27B H 0.0743 -0.0016 0.2413 0.069 Uiso 1 1 d R . .
O28 O 0.4048(2) 1.1479(2) 0.8416(2) 0.0424(10) Uani 1 1 d . . .
H28A H 0.4013 1.0944 0.8575 0.064 Uiso 1 1 d R . .
H28B H 0.4123 1.1893 0.8844 0.064 Uiso 1 1 d R . .
N1 N 0.2978(3) 0.5374(3) 0.2230(2) 0.0303(11) Uani 1 1 d . . .
N2 N 0.4068(4) 0.5495(3) 0.0171(3) 0.0478(14) Uani 1 1 d . . .
N3 N 0.4097(4) 0.5242(3) -0.0569(3) 0.0485(14) Uani 1 1 d . . .
N4 N 0.3600(3) 0.4096(3) -0.0028(2) 0.0298(11) Uani 1 1 d . . .
N5 N 0.3177(3) 0.3236(3) 0.0034(3) 0.0512(14) Uani 1 1 d . . .
H5A H 0.3588 0.3040 0.0219 0.077 Uiso 1 1 d R . .
H5B H 0.2762 0.3180 0.0339 0.077 Uiso 1 1 d R . .
N6 N 0.3208(3) 0.2584(3) -0.2247(2) 0.0355(12) Uani 1 1 d . . .
N7 N 0.1915(3) 0.7133(3) 0.2986(2) 0.0303(11) Uani 1 1 d . . .
N8 N 0.0893(3) 0.7063(3) 0.5060(2) 0.0387(12) Uani 1 1 d . . .
N9 N 0.0922(3) 0.7327(3) 0.5807(2) 0.0375(12) Uani 1 1 d . . .
N10 N 0.1431(3) 0.8469(3) 0.5267(2) 0.0278(10) Uani 1 1 d . . .
N11 N 0.1866(3) 0.9325(3) 0.5186(2) 0.0401(12) Uani 1 1 d . . .
H11A H 0.1463 0.9516 0.4977 0.060 Uiso 1 1 d R . .
H11B H 0.2293 0.9367 0.4895 0.060 Uiso 1 1 d R . .
N12 N 0.2058(3) 0.9988(3) 0.7507(2) 0.0319(11) Uani 1 1 d . . .
N13 N 0.1949(3) 0.4901(3) 0.7230(2) 0.0355(11) Uani 1 1 d . . .
N14 N 0.0936(4) 0.2235(3) 0.5555(3) 0.0495(14) Uani 1 1 d . . .
N15 N 0.0916(3) 0.1964(3) 0.4811(3) 0.0433(13) Uani 1 1 d . . .
N16 N 0.1297(3) 0.3359(3) 0.4985(2) 0.0265(10) Uani 1 1 d . . .
N17 N 0.1585(3) 0.4221(3) 0.4884(2) 0.0398(12) Uani 1 1 d . . .
H17A H 0.1104 0.4345 0.4741 0.060 Uiso 1 1 d R . .
H17B H 0.1947 0.4308 0.4533 0.060 Uiso 1 1 d R . .
N18 N 0.1893(3) 0.2071(3) 0.2713(2) 0.0338(11) Uani 1 1 d . . .
N19 N 0.3073(3) 0.0377(3) 0.2005(2) 0.0305(11) Uani 1 1 d . . .
N20 N 0.4068(3) 0.0419(3) -0.0074(2) 0.0381(12) Uani 1 1 d . . .
N21 N 0.4068(3) 0.0143(3) -0.0809(2) 0.0361(11) Uani 1 1 d . . .
N22 N 0.3668(3) -0.0978(3) -0.0245(2) 0.0272(10) Uani 1 1 d . . .
N23 N 0.3344(3) -0.1841(3) -0.0138(2) 0.0376(12) Uani 1 1 d . . .
H23A H 0.2975 -0.1910 0.0207 0.056 Uiso 1 1 d R . .
H23B H 0.3809 -0.1984 0.0016 0.056 Uiso 1 1 d R . .
N24 N 0.3077(3) -0.2516(3) -0.2489(2) 0.0314(11) Uani 1 1 d . . .
C1 C 0.3602(3) 0.4794(3) 0.1261(3) 0.0288(13) Uani 1 1 d . . .
C2 C 0.3218(3) 0.5352(3) 0.1550(3) 0.0301(13) Uani 1 1 d . . .
H2 H 0.3122 0.5735 0.1252 0.036 Uiso 1 1 calc R . .
C3 C 0.3143(4) 0.4824(3) 0.2650(3) 0.0364(14) Uani 1 1 d . . .
H3 H 0.2981 0.4825 0.3127 0.044 Uiso 1 1 calc R . .
C4 C 0.3535(4) 0.4267(3) 0.2413(3) 0.0389(15) Uani 1 1 d . . .
H4 H 0.3636 0.3898 0.2725 0.047 Uiso 1 1 calc R . .
C5 C 0.3779(4) 0.4250(3) 0.1712(3) 0.0364(14) Uani 1 1 d . . .
H5 H 0.4059 0.3880 0.1545 0.044 Uiso 1 1 calc R . .
C6 C 0.3782(4) 0.4802(4) 0.0481(3) 0.0314(13) Uani 1 1 d . . .
C7 C 0.3804(4) 0.4404(3) -0.0685(3) 0.0317(13) Uani 1 1 d . . .
C8 C 0.3696(4) 0.3913(3) -0.1420(3) 0.0307(13) Uani 1 1 d . . .
C9 C 0.3385(4) 0.3036(4) -0.1560(3) 0.0349(14) Uani 1 1 d . . .
H9 H 0.3291 0.2734 -0.1156 0.042 Uiso 1 1 calc R . .
C10 C 0.3362(4) 0.3021(4) -0.2826(3) 0.0409(15) Uani 1 1 d . . .
H10 H 0.3236 0.2721 -0.3306 0.049 Uiso 1 1 calc R . .
C11 C 0.3700(4) 0.3900(4) -0.2725(4) 0.0536(18) Uani 1 1 d . . .
H11 H 0.3808 0.4188 -0.3135 0.064 Uiso 1 1 calc R . .
C12 C 0.3881(4) 0.4359(4) -0.2027(3) 0.0441(16) Uani 1 1 d . . .
H12 H 0.4122 0.4955 -0.1957 0.053 Uiso 1 1 calc R . .
C13 C 0.1350(3) 0.7746(3) 0.3972(3) 0.0281(12) Uani 1 1 d . . .
C14 C 0.1738(3) 0.7195(3) 0.3685(3) 0.0283(13) Uani 1 1 d . . .
H14 H 0.1884 0.6846 0.3996 0.034 Uiso 1 1 calc R . .
C15 C 0.1740(4) 0.7662(3) 0.2544(3) 0.0348(14) Uani 1 1 d . . .
H15 H 0.1875 0.7635 0.2059 0.042 Uiso 1 1 calc R . .
C16 C 0.1366(4) 0.8243(4) 0.2792(3) 0.0415(15) Uani 1 1 d . . .
H16 H 0.1249 0.8602 0.2477 0.050 Uiso 1 1 calc R . .
C17 C 0.1166(4) 0.8287(4) 0.3513(3) 0.0379(14) Uani 1 1 d . . .
H17 H 0.0911 0.8674 0.3688 0.045 Uiso 1 1 calc R . .
C18 C 0.1209(3) 0.7757(3) 0.4751(3) 0.0257(12) Uani 1 1 d . . .
C19 C 0.1262(3) 0.8172(3) 0.5929(3) 0.0285(13) Uani 1 1 d . . .
C20 C 0.1439(3) 0.8662(3) 0.6677(3) 0.0290(13) Uani 1 1 d . . .
C21 C 0.1830(4) 0.9542(4) 0.6823(3) 0.0339(14) Uani 1 1 d . . .
H21 H 0.1941 0.9845 0.6421 0.041 Uiso 1 1 calc R . .
C22 C 0.1875(3) 0.9549(3) 0.8081(3) 0.0326(13) Uani 1 1 d . . .
H22 H 0.2020 0.9848 0.8562 0.039 Uiso 1 1 calc R . .
C23 C 0.1480(4) 0.8673(4) 0.7980(3) 0.0365(14) Uani 1 1 d . . .
H23 H 0.1369 0.8388 0.8392 0.044 Uiso 1 1 calc R . .
C24 C 0.1250(4) 0.8215(4) 0.7288(3) 0.0364(14) Uani 1 1 d . . .
H24 H 0.0974 0.7620 0.7219 0.044 Uiso 1 1 calc R . .
C25 C 0.1349(4) 0.3564(3) 0.6393(3) 0.0312(13) Uani 1 1 d . . .
C26 C 0.1738(4) 0.4452(3) 0.6540(3) 0.0331(14) Uani 1 1 d . . .
H26A H 0.1860 0.4754 0.6139 0.040 Uiso 1 1 calc R . .
C27 C 0.1773(4) 0.4458(4) 0.7802(3) 0.0411(15) Uani 1 1 d . . .
H27 H 0.1909 0.4760 0.8282 0.049 Uiso 1 1 calc R . .
C28 C 0.1403(4) 0.3585(4) 0.7713(3) 0.0484(17) Uani 1 1 d . . .
H28 H 0.1303 0.3299 0.8125 0.058 Uiso 1 1 calc R . .
C29 C 0.1183(4) 0.3134(4) 0.7010(3) 0.0421(15) Uani 1 1 d . . .
H29 H 0.0920 0.2538 0.6942 0.051 Uiso 1 1 calc R . .
C30 C 0.1184(3) 0.3068(3) 0.5651(3) 0.0301(13) Uani 1 1 d . . .
C31 C 0.1128(4) 0.2643(4) 0.4471(3) 0.0335(14) Uani 1 1 d . . .
C32 C 0.1280(4) 0.2648(3) 0.3699(3) 0.0338(14) Uani 1 1 d . . .
C33 C 0.1706(3) 0.2121(3) 0.3411(3) 0.0331(14) Uani 1 1 d . . .
H33 H 0.1869 0.1782 0.3722 0.040 Uiso 1 1 calc R . .
C34 C 0.1652(4) 0.2564(3) 0.2271(3) 0.0375(14) Uani 1 1 d . . .
H34 H 0.1786 0.2548 0.1785 0.045 Uiso 1 1 calc R . .
C35 C 0.1217(4) 0.3091(4) 0.2507(3) 0.0431(16) Uani 1 1 d . . .
H35 H 0.1056 0.3419 0.2182 0.052 Uiso 1 1 calc R . .
C36 C 0.1017(4) 0.3135(4) 0.3226(3) 0.0388(15) Uani 1 1 d . . .
H36 H 0.0712 0.3483 0.3391 0.047 Uiso 1 1 calc R . .
C37 C 0.3666(3) -0.0253(3) 0.1037(3) 0.0271(12) Uani 1 1 d . . .
C38 C 0.3263(3) 0.0303(3) 0.1312(3) 0.0291(13) Uani 1 1 d . . .
H38 H 0.3117 0.0644 0.0992 0.035 Uiso 1 1 calc R . .
C39 C 0.3276(3) -0.0132(3) 0.2450(3) 0.0339(14) Uani 1 1 d . . .
H39 H 0.3144 -0.0097 0.2936 0.041 Uiso 1 1 calc R . .
C40 C 0.3670(4) -0.0704(4) 0.2225(3) 0.0386(15) Uani 1 1 d . . .
H40 H 0.3804 -0.1040 0.2555 0.046 Uiso 1 1 calc R . .
C41 C 0.3864(3) -0.0772(3) 0.1507(3) 0.0330(13) Uani 1 1 d . . .
H41 H 0.4122 -0.1161 0.1342 0.040 Uiso 1 1 calc R . .
C42 C 0.3820(3) -0.0268(3) 0.0258(3) 0.0269(12) Uani 1 1 d . . .
C43 C 0.3818(3) -0.0691(3) -0.0913(3) 0.0282(12) Uani 1 1 d . . .
C44 C 0.3668(3) -0.1192(3) -0.1655(3) 0.0280(13) Uani 1 1 d . . .
C45 C 0.3296(3) -0.2072(3) -0.1796(3) 0.0327(13) Uani 1 1 d . . .
H45 H 0.3191 -0.2375 -0.1395 0.039 Uiso 1 1 calc R . .
C46 C 0.3247(4) -0.2077(4) -0.3066(3) 0.0375(14) Uani 1 1 d . . .
H46 H 0.3096 -0.2374 -0.3549 0.045 Uiso 1 1 calc R . .
C47 C 0.3641(4) -0.1194(4) -0.2958(3) 0.0383(15) Uani 1 1 d . . .
H47 H 0.3764 -0.0903 -0.3366 0.046 Uiso 1 1 calc R . .
C48 C 0.3851(4) -0.0748(4) -0.2263(3) 0.0357(14) Uani 1 1 d . . .
H48 H 0.4114 -0.0152 -0.2190 0.043 Uiso 1 1 calc R . .
C49 C 0.1930(4) 0.6434(4) 0.1112(3) 0.0343(14) Uani 1 1 d . . .
C50 C 0.1233(3) 0.6269(3) 0.0438(3) 0.0285(13) Uani 1 1 d . . .
C51 C 0.0356(3) 0.6169(3) 0.0532(3) 0.0329(13) Uani 1 1 d . . .
H51 H 0.0170 0.6149 0.1000 0.039 Uiso 1 1 calc R . .
C52 C -0.0232(3) 0.6100(4) -0.0093(3) 0.0354(14) Uani 1 1 d . . .
N25 N -0.1155(3) 0.6066(4) -0.0005(3) 0.0509(14) Uani 1 1 d . . .
C54 C 0.0001(4) 0.6086(3) -0.0798(3) 0.0372(14) Uani 1 1 d . . .
H54 H -0.0422 0.6026 -0.1206 0.045 Uiso 1 1 calc R . .
C55 C 0.0873(4) 0.6163(3) -0.0898(3) 0.0324(13) Uani 1 1 d . . .
C56 C 0.1131(4) 0.6147(4) -0.1666(3) 0.0347(14) Uani 1 1 d . . .
C57 C 0.1498(3) 0.6283(3) -0.0267(3) 0.0300(13) Uani 1 1 d . . .
H57 H 0.2097 0.6373 -0.0321 0.036 Uiso 1 1 calc R . .
C58 C 0.3823(4) 0.6554(4) 0.3749(3) 0.0352(14) Uani 1 1 d . . .
C59 C 0.4233(3) 0.6395(3) 0.4475(3) 0.0272(12) Uani 1 1 d . . .
C60 C 0.3792(3) 0.6279(3) 0.5101(3) 0.0292(13) Uani 1 1 d . . .
H60 H 0.3215 0.6294 0.5083 0.035 Uiso 1 1 calc R . .
C61 C 0.4208(3) 0.6142(3) 0.5752(3) 0.0297(13) Uani 1 1 d . . .
C62 C 0.3795(4) 0.6066(4) 0.6475(3) 0.0395(15) Uani 1 1 d . . .
C63 C 0.5053(4) 0.6089(3) 0.5764(3) 0.0377(14) Uani 1 1 d . . .
H63 H 0.5333 0.5979 0.6191 0.045 Uiso 1 1 calc R . .
C64 C 0.5477(4) 0.6201(4) 0.5134(3) 0.0380(14) Uani 1 1 d . . .
C65 C 0.5089(4) 0.6370(3) 0.4491(3) 0.0350(14) Uani 1 1 d . . .
H65 H 0.5395 0.6464 0.4080 0.042 Uiso 1 1 calc R . .
N26 N 0.6365(3) 0.6129(4) 0.5144(3) 0.0514(14) Uani 1 1 d . . .
C67 C 0.3939(4) 0.1611(4) 0.3601(3) 0.0356(14) Uani 1 1 d . . .
C68 C 0.4161(3) 0.1456(3) 0.4379(3) 0.0319(13) Uani 1 1 d . . .
C69 C 0.3569(4) 0.1374(3) 0.4899(3) 0.0334(13) Uani 1 1 d . . .
H69 H 0.3005 0.1397 0.4759 0.040 Uiso 1 1 calc R . .
C70 C 0.3790(4) 0.1258(3) 0.5616(3) 0.0321(13) Uani 1 1 d . . .
C71 C 0.3158(4) 0.1244(3) 0.6192(3) 0.0353(14) Uani 1 1 d . . .
C72 C 0.4619(4) 0.1192(3) 0.5818(3) 0.0364(14) Uani 1 1 d . . .
H72 H 0.4783 0.1108 0.6298 0.044 Uiso 1 1 calc R . .
C73 C 0.5197(4) 0.1256(4) 0.5286(3) 0.0368(14) Uani 1 1 d . . .
C74 C 0.4991(4) 0.1412(3) 0.4574(3) 0.0361(14) Uani 1 1 d . . .
H74 H 0.5405 0.1486 0.4237 0.043 Uiso 1 1 calc R . .
N27 N 0.6079(3) 0.1179(4) 0.5471(3) 0.0522(14) Uani 1 1 d . . .
C76 C 0.1402(4) 1.1428(3) 0.8497(3) 0.0359(14) Uani 1 1 d . . .
C77 C 0.0926(4) 1.1385(3) 0.9165(3) 0.0312(13) Uani 1 1 d . . .
C78 C 0.1253(4) 1.1203(3) 0.9841(3) 0.0313(13) Uani 1 1 d . . .
H78 H 0.1821 1.1165 0.9901 0.038 Uiso 1 1 calc R . .
C79 C 0.0738(3) 1.1079(3) 1.0425(3) 0.0319(13) Uani 1 1 d . . .
C80 C 0.1054(4) 1.0875(3) 1.1169(3) 0.0336(14) Uani 1 1 d . . .
C81 C -0.0095(4) 1.1142(4) 1.0349(3) 0.0382(14) Uani 1 1 d . . .
H81 H -0.0449 1.1044 1.0732 0.046 Uiso 1 1 calc R . .
C82 C -0.0401(3) 1.1355(4) 0.9690(3) 0.0350(14) Uani 1 1 d . . .
N28 N -0.1282(3) 1.1444(4) 0.9609(3) 0.0516(14) Uani 1 1 d . . .
C84 C 0.0092(4) 1.1469(3) 0.9092(3) 0.0366(14) Uani 1 1 d . . .
H84 H -0.0135 1.1600 0.8652 0.044 Uiso 1 1 calc R . .
O29 O 0.1093(2) 0.5969(2) 0.6487(2) 0.0433(10) Uani 1 1 d . . .
H29A H 0.0758 0.5897 0.6830 0.065 Uiso 1 1 d R . .
H29B H 0.1128 0.6382 0.6245 0.065 Uiso 1 1 d R . .
O30 O 0.4369(3) 0.7723(3) 0.2127(2) 0.0640(13) Uani 1 1 d . . .
H30A H 0.4508 0.7375 0.1837 0.096 Uiso 1 1 d R . .
H30B H 0.4434 0.7692 0.2590 0.096 Uiso 1 1 d R . .
O31 O 0.0516(3) 0.5302(2) 0.4291(2) 0.0508(11) Uani 1 1 d . . .
O32 O 0.4222(4) 0.2202(3) 0.0662(3) 0.1004(19) Uani 1 1 d . . .
O33 O 0.5396(3) 0.2663(3) 0.9598(3) 0.0731(14) Uani 1 1 d . . .
O34 O 0.0714(3) 0.0709(3) 0.6467(2) 0.0692(14) Uani 1 1 d . . .
H34A H 0.0509 0.1109 0.6557 0.104 Uiso 1 1 d R . .
H34B H 0.0879 0.0517 0.6848 0.104 Uiso 1 1 d R . .
O35 O 0.4005(4) 0.6491(3) 0.8440(3) 0.0928(19) Uani 1 1 d . . .
H35A H 0.4148 0.6331 0.8028 0.139 Uiso 1 1 d R . .
H35B H 0.3946 0.6158 0.8768 0.139 Uiso 1 1 d R . .
O36 O 0.9073(3) 0.9758(3) 0.5685(2) 0.0602(12) Uani 1 1 d . . .
H36A H 0.9593 1.0052 0.5928 0.090 Uiso 1 1 d R . .
H36B H 0.8892 0.9965 0.5323 0.090 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O7 174.58(16) . . ?
O1 Cu1 N1 92.01(15) . . ?
O7 Cu1 N1 89.97(15) . . ?
O1 Cu1 N7 89.51(15) . . ?
O7 Cu1 N7 89.31(15) . . ?
N1 Cu1 N7 171.04(17) . . ?
O1 Cu1 O25 88.84(14) . . ?
O7 Cu1 O25 85.97(15) . . ?
N1 Cu1 O25 94.51(15) . . ?
N7 Cu1 O25 94.34(15) . . ?
O22 Cu2 O13 172.80(16) 1_565 . ?
O22 Cu2 N12 90.78(16) 1_565 . ?
O13 Cu2 N12 86.74(16) . . ?
O22 Cu2 N6 92.67(16) 1_565 1_566 ?
O13 Cu2 N6 90.95(16) . 1_566 ?
N12 Cu2 N6 169.54(17) . 1_566 ?
O22 Cu2 O28 84.97(15) 1_565 . ?
O13 Cu2 O28 89.09(15) . . ?
N12 Cu2 O28 104.32(15) . . ?
N6 Cu2 O28 85.82(16) 1_566 . ?
O19 Cu3 O18 179.07(14) . 1_544 ?
O19 Cu3 N19 91.95(15) . . ?
O18 Cu3 N19 88.91(15) 1_544 . ?
O19 Cu3 N18 88.33(16) . . ?
O18 Cu3 N18 90.82(16) 1_544 . ?
N19 Cu3 N18 177.88(17) . . ?
O19 Cu3 O26 90.13(15) . . ?
O18 Cu3 O26 89.51(15) 1_544 . ?
N19 Cu3 O26 90.85(15) . . ?
N18 Cu3 O26 91.25(15) . . ?
O19 Cu3 O27 84.91(15) . . ?
O18 Cu3 O27 95.43(15) 1_544 . ?
N19 Cu3 O27 90.21(14) . . ?
N18 Cu3 O27 87.73(15) . . ?
O26 Cu3 O27 174.96(13) . . ?
O9 Cu4 O6 178.30(15) . 1_556 ?
O9 Cu4 N13 91.81(16) . . ?
O6 Cu4 N13 89.89(16) 1_556 . ?
O9 Cu4 N24 88.60(15) . 1_566 ?
O6 Cu4 N24 89.69(15) 1_556 1_566 ?
N13 Cu4 N24 176.90(18) . 1_566 ?
C49 O1 Cu1 124.3(4) . . ?
C56 O6 Cu4 128.5(3) . 1_554 ?
C58 O7 Cu1 119.5(3) . . ?
C62 O9 Cu4 119.5(4) . . ?
C76 O13 Cu2 118.2(3) . . ?
C80 O18 Cu3 122.3(3) . 1_566 ?
C67 O19 Cu3 127.6(3) . . ?
C71 O22 Cu2 121.6(4) . 1_545 ?
Cu1 O25 H25A 109.3 . . ?
Cu1 O25 H25B 109.2 . . ?
H25A O25 H25B 109.5 . . ?
Cu3 O26 H26' 109.2 . . ?
Cu3 O26 H26" 109.1 . . ?
H26' O26 H26" 109.5 . . ?
Cu3 O27 H27A 109.4 . . ?
Cu3 O27 H27B 109.3 . . ?
H27A O27 H27B 109.5 . . ?
Cu2 O28 H28A 109.3 . . ?
Cu2 O28 H28B 109.2 . . ?
H28A O28 H28B 109.5 . . ?
C2 N1 C3 116.5(4) . . ?
C2 N1 Cu1 122.5(3) . . ?
C3 N1 Cu1 120.9(3) . . ?
C6 N2 N3 107.2(4) . . ?
C7 N3 N2 107.8(4) . . ?
C6 N4 C7 105.2(4) . . ?
C6 N4 N5 129.7(4) . . ?
C7 N4 N5 124.6(5) . . ?
N4 N5 H5A 109.1 . . ?
N4 N5 H5B 109.4 . . ?
H5A N5 H5B 109.5 . . ?
C10 N6 C9 117.9(5) . . ?
C10 N6 Cu2 124.5(4) . 1_544 ?
C9 N6 Cu2 117.5(4) . 1_544 ?
C14 N7 C15 118.4(4) . . ?
C14 N7 Cu1 118.1(3) . . ?
C15 N7 Cu1 123.4(3) . . ?
C18 N8 N9 106.8(4) . . ?
C19 N9 N8 108.3(4) . . ?
C18 N10 C19 105.6(4) . . ?
C18 N10 N11 128.7(4) . . ?
C19 N10 N11 125.1(4) . . ?
N10 N11 H11A 108.9 . . ?
N10 N11 H11B 109.3 . . ?
H11A N11 H11B 109.5 . . ?
C21 N12 C22 117.7(5) . . ?
C21 N12 Cu2 120.7(4) . . ?
C22 N12 Cu2 121.5(4) . . ?
C27 N13 C26 117.6(5) . . ?
C27 N13 Cu4 123.4(4) . . ?
C26 N13 Cu4 119.0(3) . . ?
C30 N14 N15 108.0(4) . . ?
C31 N15 N14 107.6(4) . . ?
C30 N16 C31 105.5(4) . . ?
C30 N16 N17 125.1(4) . . ?
C31 N16 N17 129.3(4) . . ?
N16 N17 H17A 109.0 . . ?
N16 N17 H17B 109.3 . . ?
H17A N17 H17B 109.5 . . ?
C33 N18 C34 117.3(4) . . ?
C33 N18 Cu3 119.6(3) . . ?
C34 N18 Cu3 123.2(4) . . ?
C38 N19 C39 116.7(4) . . ?
C38 N19 Cu3 120.5(3) . . ?
C39 N19 Cu3 122.8(3) . . ?
C42 N20 N21 106.8(4) . . ?
C43 N21 N20 109.1(4) . . ?
C42 N22 C43 105.9(4) . . ?
C42 N22 N23 128.5(4) . . ?
C43 N22 N23 125.3(4) . . ?
N22 N23 H23A 109.0 . . ?
N22 N23 H23B 109.2 . . ?
H23A N23 H23B 109.5 . . ?
C46 N24 C45 118.3(5) . . ?
C46 N24 Cu4 121.2(4) . 1_544 ?
C45 N24 Cu4 120.5(3) . 1_544 ?
C5 C1 C2 118.2(5) . . ?
C5 C1 C6 123.7(5) . . ?
C2 C1 C6 118.1(4) . . ?
N1 C2 C1 123.8(5) . . ?
N1 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
N1 C3 C4 123.2(5) . . ?
N1 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C1 118.3(5) . . ?
C4 C5 H5 120.8 . . ?
C1 C5 H5 120.8 . . ?
N2 C6 N4 110.5(5) . . ?
N2 C6 C1 124.0(5) . . ?
N4 C6 C1 125.2(5) . . ?
N3 C7 N4 109.3(5) . . ?
N3 C7 C8 122.8(5) . . ?
N4 C7 C8 127.9(5) . . ?
C9 C8 C12 117.5(5) . . ?
C9 C8 C7 124.1(5) . . ?
C12 C8 C7 118.4(5) . . ?
N6 C9 C8 123.8(5) . . ?
N6 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N6 C10 C11 121.3(6) . . ?
N6 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C8 118.6(6) . . ?
C11 C12 H12 120.7 . . ?
C8 C12 H12 120.7 . . ?
C14 C13 C17 117.9(5) . . ?
C14 C13 C18 117.7(4) . . ?
C17 C13 C18 124.4(4) . . ?
N7 C14 C13 123.6(5) . . ?
N7 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
N7 C15 C16 121.7(5) . . ?
N7 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C13 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C13 C17 H17 120.5 . . ?
N8 C18 N10 110.5(5) . . ?
N8 C18 C13 123.4(5) . . ?
N10 C18 C13 126.0(5) . . ?
N9 C19 N10 108.8(5) . . ?
N9 C19 C20 122.4(5) . . ?
N10 C19 C20 128.8(5) . . ?
C21 C20 C24 117.5(5) . . ?
C21 C20 C19 123.5(5) . . ?
C24 C20 C19 118.9(5) . . ?
N12 C21 C20 123.8(5) . . ?
N12 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
N12 C22 C23 121.9(5) . . ?
N12 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C20 118.3(5) . . ?
C23 C24 H24 120.9 . . ?
C20 C24 H24 120.9 . . ?
C26 C25 C29 116.4(5) . . ?
C26 C25 C30 124.1(5) . . ?
C29 C25 C30 119.3(5) . . ?
N13 C26 C25 123.7(5) . . ?
N13 C26 H26A 118.2 . . ?
C25 C26 H26A 118.2 . . ?
N13 C27 C28 122.9(6) . . ?
N13 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 119.2(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C25 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C25 C29 H29 119.9 . . ?
N14 C30 N16 109.7(5) . . ?
N14 C30 C25 121.7(5) . . ?
N16 C30 C25 128.5(5) . . ?
N15 C31 N16 109.2(5) . . ?
N15 C31 C32 124.9(5) . . ?
N16 C31 C32 125.4(5) . . ?
C36 C32 C33 117.8(5) . . ?
C36 C32 C31 124.3(5) . . ?
C33 C32 C31 117.9(5) . . ?
N18 C33 C32 123.9(5) . . ?
N18 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
N18 C34 C35 122.6(5) . . ?
N18 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C32 118.4(5) . . ?
C35 C36 H36 120.8 . . ?
C32 C36 H36 120.8 . . ?
C41 C37 C38 118.0(5) . . ?
C41 C37 C42 124.5(4) . . ?
C38 C37 C42 117.4(4) . . ?
N19 C38 C37 124.0(5) . . ?
N19 C38 H38 118.0 . . ?
C37 C38 H38 118.0 . . ?
N19 C39 C40 123.3(5) . . ?
N19 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C41 C40 C39 119.4(5) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C37 118.6(5) . . ?
C40 C41 H41 120.7 . . ?
C37 C41 H41 120.7 . . ?
N20 C42 N22 109.7(4) . . ?
N20 C42 C37 123.6(5) . . ?
N22 C42 C37 126.5(5) . . ?
N21 C43 N22 108.5(5) . . ?
N21 C43 C44 122.6(5) . . ?
N22 C43 C44 128.8(5) . . ?
C45 C44 C48 117.7(5) . . ?
C45 C44 C43 124.0(5) . . ?
C48 C44 C43 118.1(5) . . ?
N24 C45 C44 123.1(5) . . ?
N24 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
N24 C46 C47 121.2(5) . . ?
N24 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C44 119.2(5) . . ?
C47 C48 H48 120.4 . . ?
C44 C48 H48 120.4 . . ?
O2 C49 O1 125.9(5) . . ?
O2 C49 C50 119.0(5) . . ?
O1 C49 C50 115.2(5) . . ?
C51 C50 C57 120.5(5) . . ?
C51 C50 C49 119.8(5) . . ?
C57 C50 C49 119.5(5) . . ?
C52 C51 C50 117.6(5) . . ?
C52 C51 H51 121.2 . . ?
C50 C51 H51 121.2 . . ?
C54 C52 C51 123.1(5) . . ?
C54 C52 N25 117.8(5) . . ?
C51 C52 N25 119.0(5) . . ?
O3 N25 O4 123.0(5) . . ?
O3 N25 C52 119.5(5) . . ?
O4 N25 C52 117.6(5) . . ?
C52 C54 C55 119.4(5) . . ?
C52 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C57 118.5(5) . . ?
C54 C55 C56 119.7(5) . . ?
C57 C55 C56 121.8(5) . . ?
O6 C56 O5 125.8(5) . . ?
O6 C56 C55 117.8(5) . . ?
O5 C56 C55 116.4(5) . . ?
C50 C57 C55 120.6(5) . . ?
C50 C57 H57 119.7 . . ?
C55 C57 H57 119.7 . . ?
O8 C58 O7 125.7(5) . . ?
O8 C58 C59 118.0(5) . . ?
O7 C58 C59 116.2(5) . . ?
C65 C59 C60 120.4(5) . . ?
C65 C59 C58 116.3(5) . . ?
C60 C59 C58 123.3(5) . . ?
C61 C60 C59 120.5(5) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C63 C61 C60 119.3(5) . . ?
C63 C61 C62 117.0(5) . . ?
C60 C61 C62 123.6(5) . . ?
O10 C62 O9 126.8(5) . . ?
O10 C62 C61 118.7(5) . . ?
O9 C62 C61 114.5(5) . . ?
C64 C63 C61 119.2(5) . . ?
C64 C63 H63 120.4 . . ?
C61 C63 H63 120.4 . . ?
C65 C64 C63 122.2(5) . . ?
C65 C64 N26 118.6(5) . . ?
C63 C64 N26 119.1(5) . . ?
C64 C65 C59 118.3(5) . . ?
C64 C65 H65 120.9 . . ?
C59 C65 H65 120.9 . . ?
O12 N26 O11 123.2(5) . . ?
O12 N26 C64 118.2(5) . . ?
O11 N26 C64 118.6(5) . . ?
O20 C67 O19 126.0(5) . . ?
O20 C67 C68 119.0(5) . . ?
O19 C67 C68 115.0(5) . . ?
C74 C68 C69 119.7(5) . . ?
C74 C68 C67 117.9(5) . . ?
C69 C68 C67 122.4(5) . . ?
C70 C69 C68 121.9(5) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C72 119.1(5) . . ?
C69 C70 C71 120.7(5) . . ?
C72 C70 C71 120.1(5) . . ?
O21 C71 O22 126.0(5) . . ?
O21 C71 C70 116.7(5) . . ?
O22 C71 C70 117.3(5) . . ?
C73 C72 C70 118.3(5) . . ?
C73 C72 H72 120.9 . . ?
C70 C72 H72 120.9 . . ?
C74 C73 C72 122.5(5) . . ?
C74 C73 N27 117.2(5) . . ?
C72 C73 N27 120.3(5) . . ?
C68 C74 C73 118.4(5) . . ?
C68 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
O23 N27 O24 122.4(5) . . ?
O23 N27 C73 118.7(5) . . ?
O24 N27 C73 118.8(5) . . ?
O14 C76 O13 123.8(5) . . ?
O14 C76 C77 118.7(5) . . ?
O13 C76 C77 117.5(5) . . ?
C84 C77 C78 119.0(5) . . ?
C84 C77 C76 118.0(5) . . ?
C78 C77 C76 122.9(5) . . ?
C79 C78 C77 120.7(5) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C81 C79 C78 120.3(5) . . ?
C81 C79 C80 116.6(5) . . ?
C78 C79 C80 123.1(5) . . ?
O17 C80 O18 127.1(5) . . ?
O17 C80 C79 117.5(5) . . ?
O18 C80 C79 115.2(5) . . ?
C79 C81 C82 118.7(5) . . ?
C79 C81 H81 120.6 . . ?
C82 C81 H81 120.6 . . ?
C81 C82 C84 122.2(5) . . ?
C81 C82 N28 119.2(5) . . ?
C84 C82 N28 118.6(5) . . ?
O16 N28 O15 122.6(5) . . ?
O16 N28 C82 119.6(5) . . ?
O15 N28 C82 117.8(5) . . ?
C77 C84 C82 118.9(5) . . ?
C77 C84 H84 120.6 . . ?
C82 C84 H84 120.6 . . ?
H29A O29 H29B 117.1 . . ?
H30A O30 H30B 117.1 . . ?
H34A O34 H34B 115.8 . . ?
H35A O35 H35B 117.0 . . ?
H36A O36 H36B 117.3 . . ?
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 1.959(3) . ?
Cu1 O7 1.961(4) . ?
Cu1 N1 2.051(4) . ?
Cu1 N7 2.056(4) . ?
Cu1 O25 2.254(3) . ?
Cu2 O22 1.960(3) 1_565 ?
Cu2 O13 1.965(3) . ?
Cu2 N12 2.034(4) . ?
Cu2 N6 2.038(4) 1_566 ?
Cu2 O28 2.284(4) . ?
Cu3 O19 1.957(4) . ?
Cu3 O18 1.978(4) 1_544 ?
Cu3 N19 2.048(4) . ?
Cu3 N18 2.066(4) . ?
Cu3 O26 2.361(4) . ?
Cu3 O27 2.415(4) . ?
Cu4 O9 1.953(3) . ?
Cu4 O6 1.971(3) 1_556 ?
Cu4 N13 2.013(4) . ?
Cu4 N24 2.020(4) 1_566 ?
O1 C49 1.281(6) . ?
O2 C49 1.234(6) . ?
O3 N25 1.200(6) . ?
O4 N25 1.226(6) . ?
O5 C56 1.260(6) . ?
O6 C56 1.250(6) . ?
O6 Cu4 1.971(3) 1_554 ?
O7 C58 1.274(6) . ?
O8 C58 1.218(6) . ?
O9 C62 1.265(6) . ?
O10 C62 1.225(6) . ?
O11 N26 1.223(6) . ?
O12 N26 1.208(6) . ?
O13 C76 1.271(6) . ?
O14 C76 1.239(6) . ?
O15 N28 1.214(6) . ?
O16 N28 1.213(6) . ?
O17 C80 1.233(6) . ?
O18 C80 1.276(6) . ?
O18 Cu3 1.978(4) 1_566 ?
O19 C67 1.276(6) . ?
O20 C67 1.241(6) . ?
O21 C71 1.251(6) . ?
O22 C71 1.257(6) . ?
O22 Cu2 1.960(3) 1_545 ?
O23 N27 1.195(6) . ?
O24 N27 1.216(6) . ?
O25 H25A 0.9600 . ?
O25 H25B 0.9600 . ?
O26 H26' 0.9600 . ?
O26 H26" 0.9600 . ?
O27 H27A 0.9600 . ?
O27 H27B 0.9600 . ?
O28 H28A 0.9600 . ?
O28 H28B 0.9600 . ?
N1 C2 1.331(6) . ?
N1 C3 1.343(6) . ?
N2 C6 1.302(6) . ?
N2 N3 1.382(6) . ?
N3 C7 1.307(6) . ?
N4 C6 1.356(6) . ?
N4 C7 1.374(6) . ?
N4 N5 1.385(5) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N6 C10 1.340(6) . ?
N6 C9 1.346(6) . ?
N6 Cu2 2.038(4) 1_544 ?
N7 C14 1.333(6) . ?
N7 C15 1.344(6) . ?
N8 C18 1.306(6) . ?
N8 N9 1.381(6) . ?
N9 C19 1.316(6) . ?
N10 C18 1.360(6) . ?
N10 C19 1.368(6) . ?
N10 N11 1.392(5) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C21 1.335(6) . ?
N12 C22 1.337(6) . ?
N13 C27 1.337(6) . ?
N13 C26 1.347(6) . ?
N14 C30 1.304(6) . ?
N14 N15 1.380(6) . ?
N15 C31 1.310(6) . ?
N16 C30 1.361(6) . ?
N16 C31 1.376(6) . ?
N16 N17 1.396(5) . ?
N17 H17A 0.8900 . ?
N17 H17B 0.8900 . ?
N18 C33 1.335(6) . ?
N18 C34 1.341(6) . ?
N19 C38 1.329(6) . ?
N19 C39 1.341(6) . ?
N20 C42 1.314(6) . ?
N20 N21 1.372(6) . ?
N21 C43 1.305(6) . ?
N22 C42 1.363(6) . ?
N22 C43 1.367(6) . ?
N22 N23 1.402(5) . ?
N23 H23A 0.8900 . ?
N23 H23B 0.8900 . ?
N24 C46 1.343(6) . ?
N24 C45 1.346(6) . ?
N24 Cu4 2.020(4) 1_544 ?
C1 C5 1.378(6) . ?
C1 C2 1.382(6) . ?
C1 C6 1.477(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.462(7) . ?
C8 C9 1.369(7) . ?
C8 C12 1.396(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(6) . ?
C13 C17 1.388(6) . ?
C13 C18 1.459(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.466(7) . ?
C20 C21 1.375(7) . ?
C20 C24 1.404(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.386(7) . ?
C25 C29 1.396(7) . ?
C25 C30 1.463(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.362(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 C32 1.451(7) . ?
C32 C36 1.386(7) . ?
C32 C33 1.389(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C41 1.381(6) . ?
C37 C38 1.393(6) . ?
C37 C42 1.462(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C43 C44 1.469(7) . ?
C44 C45 1.373(7) . ?
C44 C48 1.396(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.379(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.353(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.511(7) . ?
C50 C51 1.380(7) . ?
C50 C57 1.390(7) . ?
C51 C52 1.376(7) . ?
C51 H51 0.9300 . ?
C52 C54 1.372(7) . ?
C52 N25 1.479(6) . ?
C54 C55 1.383(7) . ?
C54 H54 0.9300 . ?
C55 C57 1.399(7) . ?
C55 C56 1.497(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.514(7) . ?
C59 C65 1.382(7) . ?
C59 C60 1.390(6) . ?
C60 C61 1.387(7) . ?
C60 H60 0.9300 . ?
C61 C63 1.384(7) . ?
C61 C62 1.525(7) . ?
C63 C64 1.382(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.378(7) . ?
C64 N26 1.467(7) . ?
C65 H65 0.9300 . ?
C67 C68 1.503(7) . ?
C68 C74 1.372(7) . ?
C68 C69 1.382(6) . ?
C69 C70 1.374(7) . ?
C69 H69 0.9300 . ?
C70 C72 1.390(7) . ?
C70 C71 1.519(7) . ?
C72 C73 1.386(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.384(7) . ?
C73 N27 1.474(7) . ?
C74 H74 0.9300 . ?
C76 C77 1.488(7) . ?
C77 C84 1.387(7) . ?
C77 C78 1.400(7) . ?
C78 C79 1.393(7) . ?
C78 H78 0.9300 . ?
C79 C81 1.368(7) . ?
C79 C80 1.519(7) . ?
C81 C82 1.385(7) . ?
C81 H81 0.9300 . ?
C82 C84 1.392(7) . ?
C82 N28 1.464(7) . ?
C84 H84 0.9300 . ?
O29 H29A 0.8500 . ?
O29 H29B 0.8501 . ?
O30 H30A 0.8506 . ?
O30 H30B 0.8502 . ?
O34 H34A 0.8564 . ?
O34 H34B 0.8545 . ?
O35 H35A 0.8502 . ?
O35 H35B 0.8510 . ?
O36 H36A 0.8532 . ?
O36 H36B 0.8511 . ?
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 C49 -83.6(4) . . . . ?
N7 Cu1 O1 C49 87.5(4) . . . . ?
O25 Cu1 O1 C49 -178.1(4) . . . . ?
N1 Cu1 O7 C58 57.8(4) . . . . ?
N7 Cu1 O7 C58 -113.2(4) . . . . ?
O25 Cu1 O7 C58 152.4(4) . . . . ?
N13 Cu4 O9 C62 -82.4(4) . . . . ?
N24 Cu4 O9 C62 94.5(4) 1_566 . . . ?
N12 Cu2 O13 C76 -91.6(4) . . . . ?
N6 Cu2 O13 C76 78.2(4) 1_566 . . . ?
O28 Cu2 O13 C76 164.0(4) . . . . ?
N19 Cu3 O19 C67 54.1(4) . . . . ?
N18 Cu3 O19 C67 -128.0(4) . . . . ?
O26 Cu3 O19 C67 -36.8(4) . . . . ?
O27 Cu3 O19 C67 144.1(4) . . . . ?
O1 Cu1 N1 C2 37.8(4) . . . . ?
O7 Cu1 N1 C2 -147.3(4) . . . . ?
O25 Cu1 N1 C2 126.8(4) . . . . ?
O1 Cu1 N1 C3 -140.5(4) . . . . ?
O7 Cu1 N1 C3 34.4(4) . . . . ?
O25 Cu1 N1 C3 -51.5(4) . . . . ?
C6 N2 N3 C7 1.7(6) . . . . ?
O1 Cu1 N7 C14 142.4(4) . . . . ?
O7 Cu1 N7 C14 -32.4(4) . . . . ?
O25 Cu1 N7 C14 53.6(4) . . . . ?
O1 Cu1 N7 C15 -33.1(4) . . . . ?
O7 Cu1 N7 C15 152.2(4) . . . . ?
O25 Cu1 N7 C15 -121.9(4) . . . . ?
C18 N8 N9 C19 -0.5(6) . . . . ?
O22 Cu2 N12 C21 -35.6(4) 1_565 . . . ?
O13 Cu2 N12 C21 151.1(4) . . . . ?
N6 Cu2 N12 C21 73.7(10) 1_566 . . . ?
O28 Cu2 N12 C21 -120.6(4) . . . . ?
O22 Cu2 N12 C22 139.9(4) 1_565 . . . ?
O13 Cu2 N12 C22 -33.4(4) . . . . ?
N6 Cu2 N12 C22 -110.8(9) 1_566 . . . ?
O28 Cu2 N12 C22 54.8(4) . . . . ?
O9 Cu4 N13 C27 151.5(4) . . . . ?
O6 Cu4 N13 C27 -28.3(4) 1_556 . . . ?
O9 Cu4 N13 C26 -29.7(4) . . . . ?
O6 Cu4 N13 C26 150.4(4) 1_556 . . . ?
C30 N14 N15 C31 -1.9(6) . . . . ?
O19 Cu3 N18 C33 -30.1(4) . . . . ?
O18 Cu3 N18 C33 150.3(4) 1_544 . . . ?
O26 Cu3 N18 C33 -120.2(4) . . . . ?
O27 Cu3 N18 C33 54.9(4) . . . . ?
O19 Cu3 N18 C34 151.1(4) . . . . ?
O18 Cu3 N18 C34 -28.5(4) 1_544 . . . ?
O26 Cu3 N18 C34 61.1(4) . . . . ?
O27 Cu3 N18 C34 -123.9(4) . . . . ?
O19 Cu3 N19 C38 -149.5(4) . . . . ?
O18 Cu3 N19 C38 30.2(4) 1_544 . . . ?
O26 Cu3 N19 C38 -59.3(4) . . . . ?
O27 Cu3 N19 C38 125.6(4) . . . . ?
O19 Cu3 N19 C39 30.1(4) . . . . ?
O18 Cu3 N19 C39 -150.3(4) 1_544 . . . ?
O26 Cu3 N19 C39 120.3(4) . . . . ?
O27 Cu3 N19 C39 -54.8(4) . . . . ?
C42 N20 N21 C43 0.4(6) . . . . ?
C3 N1 C2 C1 1.3(8) . . . . ?
Cu1 N1 C2 C1 -177.1(4) . . . . ?
C5 C1 C2 N1 -2.6(8) . . . . ?
C6 C1 C2 N1 176.2(5) . . . . ?
C2 N1 C3 C4 0.1(8) . . . . ?
Cu1 N1 C3 C4 178.5(4) . . . . ?
N1 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C1 -1.2(9) . . . . ?
C2 C1 C5 C4 2.5(8) . . . . ?
C6 C1 C5 C4 -176.2(5) . . . . ?
N3 N2 C6 N4 -1.4(6) . . . . ?
N3 N2 C6 C1 -176.0(5) . . . . ?
C7 N4 C6 N2 0.6(6) . . . . ?
N5 N4 C6 N2 -170.7(5) . . . . ?
C7 N4 C6 C1 175.1(5) . . . . ?
N5 N4 C6 C1 3.9(9) . . . . ?
C5 C1 C6 N2 -143.2(6) . . . . ?
C2 C1 C6 N2 38.0(8) . . . . ?
C5 C1 C6 N4 42.9(8) . . . . ?
C2 C1 C6 N4 -135.8(5) . . . . ?
N2 N3 C7 N4 -1.3(6) . . . . ?
N2 N3 C7 C8 176.6(5) . . . . ?
C6 N4 C7 N3 0.5(6) . . . . ?
N5 N4 C7 N3 172.3(5) . . . . ?
C6 N4 C7 C8 -177.3(5) . . . . ?
N5 N4 C7 C8 -5.4(8) . . . . ?
N3 C7 C8 C9 -179.5(5) . . . . ?
N4 C7 C8 C9 -2.0(9) . . . . ?
N3 C7 C8 C12 -2.6(8) . . . . ?
N4 C7 C8 C12 174.9(5) . . . . ?
C10 N6 C9 C8 1.3(8) . . . . ?
Cu2 N6 C9 C8 -179.6(4) 1_544 . . . ?
C12 C8 C9 N6 -3.3(8) . . . . ?
C7 C8 C9 N6 173.6(5) . . . . ?
C9 N6 C10 C11 0.9(8) . . . . ?
Cu2 N6 C10 C11 -178.1(4) 1_544 . . . ?
N6 C10 C11 C12 -0.8(10) . . . . ?
C10 C11 C12 C8 -1.3(9) . . . . ?
C9 C8 C12 C11 3.2(8) . . . . ?
C7 C8 C12 C11 -173.9(5) . . . . ?
C15 N7 C14 C13 2.8(8) . . . . ?
Cu1 N7 C14 C13 -172.9(4) . . . . ?
C17 C13 C14 N7 -2.4(8) . . . . ?
C18 C13 C14 N7 -178.9(5) . . . . ?
C14 N7 C15 C16 -1.6(8) . . . . ?
Cu1 N7 C15 C16 173.9(4) . . . . ?
N7 C15 C16 C17 0.2(9) . . . . ?
C15 C16 C17 C13 0.2(9) . . . . ?
C14 C13 C17 C16 0.8(8) . . . . ?
C18 C13 C17 C16 177.1(5) . . . . ?
N9 N8 C18 N10 -1.1(6) . . . . ?
N9 N8 C18 C13 175.3(4) . . . . ?
C19 N10 C18 N8 2.2(6) . . . . ?
N11 N10 C18 N8 173.1(5) . . . . ?
C19 N10 C18 C13 -174.1(5) . . . . ?
N11 N10 C18 C13 -3.2(8) . . . . ?
C14 C13 C18 N8 -43.3(7) . . . . ?
C17 C13 C18 N8 140.4(6) . . . . ?
C14 C13 C18 N10 132.6(5) . . . . ?
C17 C13 C18 N10 -43.7(8) . . . . ?
N8 N9 C19 N10 1.9(6) . . . . ?
N8 N9 C19 C20 -176.0(4) . . . . ?
C18 N10 C19 N9 -2.5(6) . . . . ?
N11 N10 C19 N9 -173.8(4) . . . . ?
C18 N10 C19 C20 175.3(5) . . . . ?
N11 N10 C19 C20 3.9(8) . . . . ?
N9 C19 C20 C21 177.0(5) . . . . ?
N10 C19 C20 C21 -0.4(8) . . . . ?
N9 C19 C20 C24 0.7(8) . . . . ?
N10 C19 C20 C24 -176.8(5) . . . . ?
C22 N12 C21 C20 -1.6(7) . . . . ?
Cu2 N12 C21 C20 174.0(4) . . . . ?
C24 C20 C21 N12 1.9(8) . . . . ?
C19 C20 C21 N12 -174.5(5) . . . . ?
C21 N12 C22 C23 1.0(7) . . . . ?
Cu2 N12 C22 C23 -174.6(4) . . . . ?
N12 C22 C23 C24 -0.7(8) . . . . ?
C22 C23 C24 C20 0.9(8) . . . . ?
C21 C20 C24 C23 -1.5(8) . . . . ?
C19 C20 C24 C23 175.1(5) . . . . ?
C27 N13 C26 C25 0.3(8) . . . . ?
Cu4 N13 C26 C25 -178.6(4) . . . . ?
C29 C25 C26 N13 -0.5(8) . . . . ?
C30 C25 C26 N13 -174.9(5) . . . . ?
C26 N13 C27 C28 0.7(8) . . . . ?
Cu4 N13 C27 C28 179.4(4) . . . . ?
N13 C27 C28 C29 -1.4(9) . . . . ?
C27 C28 C29 C25 1.1(9) . . . . ?
C26 C25 C29 C28 -0.2(8) . . . . ?
C30 C25 C29 C28 174.5(5) . . . . ?
N15 N14 C30 N16 2.4(6) . . . . ?
N15 N14 C30 C25 -174.5(5) . . . . ?
C31 N16 C30 N14 -1.9(6) . . . . ?
N17 N16 C30 N14 -178.2(4) . . . . ?
C31 N16 C30 C25 174.7(5) . . . . ?
N17 N16 C30 C25 -1.5(8) . . . . ?
C26 C25 C30 N14 170.2(5) . . . . ?
C29 C25 C30 N14 -4.1(8) . . . . ?
C26 C25 C30 N16 -6.1(9) . . . . ?
C29 C25 C30 N16 179.6(5) . . . . ?
N14 N15 C31 N16 0.7(6) . . . . ?
N14 N15 C31 C32 172.9(5) . . . . ?
C30 N16 C31 N15 0.7(6) . . . . ?
N17 N16 C31 N15 176.7(5) . . . . ?
C30 N16 C31 C32 -171.4(5) . . . . ?
N17 N16 C31 C32 4.6(8) . . . . ?
N15 C31 C32 C36 142.5(6) . . . . ?
N16 C31 C32 C36 -46.6(8) . . . . ?
N15 C31 C32 C33 -36.4(8) . . . . ?
N16 C31 C32 C33 134.4(5) . . . . ?
C34 N18 C33 C32 0.0(8) . . . . ?
Cu3 N18 C33 C32 -178.8(4) . . . . ?
C36 C32 C33 N18 1.6(8) . . . . ?
C31 C32 C33 N18 -179.4(5) . . . . ?
C33 N18 C34 C35 -1.2(8) . . . . ?
Cu3 N18 C34 C35 177.6(4) . . . . ?
N18 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C32 1.1(9) . . . . ?
C33 C32 C36 C35 -2.1(8) . . . . ?
C31 C32 C36 C35 179.0(6) . . . . ?
C39 N19 C38 C37 -1.1(8) . . . . ?
Cu3 N19 C38 C37 178.5(4) . . . . ?
C41 C37 C38 N19 1.5(8) . . . . ?
C42 C37 C38 N19 179.2(5) . . . . ?
C38 N19 C39 C40 0.7(8) . . . . ?
Cu3 N19 C39 C40 -178.9(4) . . . . ?
N19 C39 C40 C41 -0.6(9) . . . . ?
C39 C40 C41 C37 0.9(8) . . . . ?
C38 C37 C41 C40 -1.3(8) . . . . ?
C42 C37 C41 C40 -178.8(5) . . . . ?
N21 N20 C42 N22 0.6(6) . . . . ?
N21 N20 C42 C37 -174.9(4) . . . . ?
C43 N22 C42 N20 -1.3(6) . . . . ?
N23 N22 C42 N20 -176.0(4) . . . . ?
C43 N22 C42 C37 174.0(5) . . . . ?
N23 N22 C42 C37 -0.7(8) . . . . ?
C41 C37 C42 N20 -144.8(6) . . . . ?
C38 C37 C42 N20 37.6(8) . . . . ?
C41 C37 C42 N22 40.5(8) . . . . ?
C38 C37 C42 N22 -137.1(5) . . . . ?
N20 N21 C43 N22 -1.2(6) . . . . ?
N20 N21 C43 C44 174.2(4) . . . . ?
C42 N22 C43 N21 1.6(6) . . . . ?
N23 N22 C43 N21 176.4(4) . . . . ?
C42 N22 C43 C44 -173.5(5) . . . . ?
N23 N22 C43 C44 1.3(8) . . . . ?
N21 C43 C44 C45 -171.4(5) . . . . ?
N22 C43 C44 C45 3.1(8) . . . . ?
N21 C43 C44 C48 3.7(7) . . . . ?
N22 C43 C44 C48 178.2(5) . . . . ?
C46 N24 C45 C44 1.4(7) . . . . ?
Cu4 N24 C45 C44 -177.4(4) 1_544 . . . ?
C48 C44 C45 N24 -2.2(7) . . . . ?
C43 C44 C45 N24 172.9(5) . . . . ?
C45 N24 C46 C47 0.4(7) . . . . ?
Cu4 N24 C46 C47 179.2(4) 1_544 . . . ?
N24 C46 C47 C48 -1.3(8) . . . . ?
C46 C47 C48 C44 0.3(8) . . . . ?
C45 C44 C48 C47 1.3(7) . . . . ?
C43 C44 C48 C47 -174.1(5) . . . . ?
Cu1 O1 C49 O2 6.5(8) . . . . ?
Cu1 O1 C49 C50 -174.0(3) . . . . ?
O2 C49 C50 C51 -141.5(5) . . . . ?
O1 C49 C50 C51 39.0(7) . . . . ?
O2 C49 C50 C57 33.7(8) . . . . ?
O1 C49 C50 C57 -145.9(5) . . . . ?
C57 C50 C51 C52 -1.1(8) . . . . ?
C49 C50 C51 C52 174.0(5) . . . . ?
C50 C51 C52 C54 3.1(8) . . . . ?
C50 C51 C52 N25 -174.9(5) . . . . ?
C54 C52 N25 O3 162.6(6) . . . . ?
C51 C52 N25 O3 -19.3(9) . . . . ?
C54 C52 N25 O4 -17.3(8) . . . . ?
C51 C52 N25 O4 160.8(6) . . . . ?
C51 C52 C54 C55 -1.5(9) . . . . ?
N25 C52 C54 C55 176.6(5) . . . . ?
C52 C54 C55 C57 -2.2(8) . . . . ?
C52 C54 C55 C56 179.9(5) . . . . ?
Cu4 O6 C56 O5 -3.5(9) 1_554 . . . ?
Cu4 O6 C56 C55 175.6(3) 1_554 . . . ?
C54 C55 C56 O6 177.4(5) . . . . ?
C57 C55 C56 O6 -0.5(8) . . . . ?
C54 C55 C56 O5 -3.5(8) . . . . ?
C57 C55 C56 O5 178.7(5) . . . . ?
C51 C50 C57 C55 -2.5(8) . . . . ?
C49 C50 C57 C55 -177.6(5) . . . . ?
C54 C55 C57 C50 4.1(8) . . . . ?
C56 C55 C57 C50 -178.0(5) . . . . ?
Cu1 O7 C58 O8 12.0(8) . . . . ?
Cu1 O7 C58 C59 -164.2(3) . . . . ?
O8 C58 C59 C65 -21.3(8) . . . . ?
O7 C58 C59 C65 155.2(5) . . . . ?
O8 C58 C59 C60 158.6(5) . . . . ?
O7 C58 C59 C60 -24.9(8) . . . . ?
C65 C59 C60 C61 0.3(8) . . . . ?
C58 C59 C60 C61 -179.5(5) . . . . ?
C59 C60 C61 C63 -2.4(8) . . . . ?
C59 C60 C61 C62 176.0(5) . . . . ?
Cu4 O9 C62 O10 4.2(8) . . . . ?
Cu4 O9 C62 C61 -174.7(3) . . . . ?
C63 C61 C62 O10 -3.0(8) . . . . ?
C60 C61 C62 O10 178.6(5) . . . . ?
C63 C61 C62 O9 176.0(5) . . . . ?
C60 C61 C62 O9 -2.4(8) . . . . ?
C60 C61 C63 C64 2.0(8) . . . . ?
C62 C61 C63 C64 -176.4(5) . . . . ?
C61 C63 C64 C65 0.4(9) . . . . ?
C61 C63 C64 N26 -178.8(5) . . . . ?
C63 C64 C65 C59 -2.4(9) . . . . ?
N26 C64 C65 C59 176.8(5) . . . . ?
C60 C59 C65 C64 2.0(8) . . . . ?
C58 C59 C65 C64 -178.1(5) . . . . ?
C65 C64 N26 O12 3.5(9) . . . . ?
C63 C64 N26 O12 -177.2(6) . . . . ?
C65 C64 N26 O11 -176.0(6) . . . . ?
C63 C64 N26 O11 3.3(9) . . . . ?
Cu3 O19 C67 O20 14.4(8) . . . . ?
Cu3 O19 C67 C68 -164.1(3) . . . . ?
O20 C67 C68 C74 -18.1(8) . . . . ?
O19 C67 C68 C74 160.5(5) . . . . ?
O20 C67 C68 C69 160.7(5) . . . . ?
O19 C67 C68 C69 -20.7(8) . . . . ?
C74 C68 C69 C70 0.8(8) . . . . ?
C67 C68 C69 C70 -178.0(5) . . . . ?
C68 C69 C70 C72 -2.2(8) . . . . ?
C68 C69 C70 C71 174.8(5) . . . . ?
Cu2 O22 C71 O21 -4.8(8) 1_545 . . . ?
Cu2 O22 C71 C70 172.9(3) 1_545 . . . ?
C69 C70 C71 O21 1.1(8) . . . . ?
C72 C70 C71 O21 178.1(5) . . . . ?
C69 C70 C71 O22 -176.8(5) . . . . ?
C72 C70 C71 O22 0.2(8) . . . . ?
C69 C70 C72 C73 0.6(8) . . . . ?
C71 C70 C72 C73 -176.4(5) . . . . ?
C70 C72 C73 C74 2.4(9) . . . . ?
C70 C72 C73 N27 -179.2(5) . . . . ?
C69 C68 C74 C73 2.2(8) . . . . ?
C67 C68 C74 C73 -179.0(5) . . . . ?
C72 C73 C74 C68 -3.9(9) . . . . ?
N27 C73 C74 C68 177.7(5) . . . . ?
C74 C73 N27 O23 -172.7(6) . . . . ?
C72 C73 N27 O23 8.8(9) . . . . ?
C74 C73 N27 O24 4.6(9) . . . . ?
C72 C73 N27 O24 -173.8(6) . . . . ?
Cu2 O13 C76 O14 -4.7(8) . . . . ?
Cu2 O13 C76 C77 175.3(4) . . . . ?
O14 C76 C77 C84 2.9(8) . . . . ?
O13 C76 C77 C84 -177.1(5) . . . . ?
O14 C76 C77 C78 178.3(5) . . . . ?
O13 C76 C77 C78 -1.7(8) . . . . ?
C84 C77 C78 C79 2.2(8) . . . . ?
C76 C77 C78 C79 -173.1(5) . . . . ?
C77 C78 C79 C81 -0.7(8) . . . . ?
C77 C78 C79 C80 179.5(5) . . . . ?
Cu3 O18 C80 O17 -16.3(8) 1_566 . . . ?
Cu3 O18 C80 C79 160.1(3) 1_566 . . . ?
C81 C79 C80 O17 19.0(8) . . . . ?
C78 C79 C80 O17 -161.2(5) . . . . ?
C81 C79 C80 O18 -157.8(5) . . . . ?
C78 C79 C80 O18 22.0(8) . . . . ?
C78 C79 C81 C82 -1.9(8) . . . . ?
C80 C79 C81 C82 177.9(5) . . . . ?
C79 C81 C82 C84 2.9(9) . . . . ?
C79 C81 C82 N28 -178.5(5) . . . . ?
C81 C82 N28 O16 177.2(6) . . . . ?
C84 C82 N28 O16 -4.2(9) . . . . ?
C81 C82 N28 O15 -3.2(9) . . . . ?
C84 C82 N28 O15 175.4(6) . . . . ?
C78 C77 C84 C82 -1.2(8) . . . . ?
C76 C77 C84 C82 174.4(5) . . . . ?
C81 C82 C84 C77 -1.4(9) . . . . ?
N28 C82 C84 C77 -179.9(5) . . . . ?
