#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034762.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_7034762
loop_
_publ_author_name
'Biswas, Surajit'
'Dutta, Arpan'
'Dolai, Malay'
'Bhowmick, Indrani'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Panja, Anangamohan'
'Ali, Mahammad'
_publ_section_title
;
 Novel Cu(II)-M(II)-Cu(II) (M = Cu or Ni) trinuclear and [NaCu]
 hexanuclear complexes assembled by bi-compartmental ligands: syntheses,
 structures, magnetic and catalytic studies.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9426
_journal_page_last               9438
_journal_paper_doi               10.1039/c4dt03728f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C92 H84 Cu6 N26 Na2 O22 S4, 2(C46 H43 Cu3 N11 O5 S2), 2(C10 H8)'
_chemical_formula_sum            'C214 H210 Cu12 N56 Na2 O43 S8'
_chemical_formula_weight         5302.32
_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
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.507(4)
_cell_angle_beta                 93.336(4)
_cell_angle_gamma                108.678(4)
_cell_formula_units_Z            1
_cell_length_a                   12.2539(8)
_cell_length_b                   18.6210(13)
_cell_length_c                   27.0991(18)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      1.25
_cell_volume                     5664.2(7)
_computing_cell_refinement       'BRUKER SMART APEX II CCD'
_computing_data_collection       'BRUKER SMART APEX II CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Diamond-3.0
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'BRUKER SMART APEX-II CCD'
_diffrn_measurement_method       Multi-scan
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46084
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block shape'
_exptl_crystal_F_000             2711.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         19066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0848
_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)+(0.0937P)²+29.9999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                10719
_reflns_number_total             19066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03728f2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034760--7034762.cif.
;
_cod_database_code               7034762
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
Cu2 Cu -0.00894(9) 0.10369(6) 0.79427(4) 0.0326(3) Uani 1 1 d . . .
S2 S -0.1374(2) 0.70270(17) 0.61329(10) 0.0507(7) Uani 1 1 d . . .
Cu5 Cu 0.09654(9) 0.57504(6) 0.66950(4) 0.0310(3) Uani 1 1 d . . .
Cu1 Cu 0.18317(9) 0.09696(6) 0.88714(4) 0.0330(3) Uani 1 1 d . . .
Cu6 Cu 0.09521(9) 0.73011(6) 0.76305(4) 0.0283(3) Uani 1 1 d . . .
Cu4 Cu 0.38726(10) 0.57573(6) 0.65111(4) 0.0351(3) Uani 1 1 d . . .
Na1 Na 0.5928(3) 0.0294(2) 0.95323(14) 0.0463(10) Uani 1 1 d . . .
Cu3 Cu 0.10060(11) 0.22023(7) 0.71319(5) 0.0428(3) Uani 1 1 d . . .
S3 S -0.2095(3) 0.27660(18) 0.78701(15) 0.0710(10) Uani 1 1 d . . .
S1 S 0.0900(3) 0.34009(17) 0.64733(15) 0.0716(10) Uani 1 1 d . . .
O1 O 0.0985(5) 0.1768(3) 0.8516(2) 0.0312(14) Uani 1 1 d . . .
O4 O 0.1508(5) 0.6191(3) 0.7407(2) 0.0295(14) Uani 1 1 d . . .
C92 C -0.0517(8) 0.7026(5) 0.6609(4) 0.037(2) Uani 1 1 d . . .
S4 S -0.0395(2) -0.15413(14) 0.79321(12) 0.0516(8) Uani 1 1 d . . .
N19 N 0.0078(7) 0.7012(4) 0.6949(3) 0.0356(18) Uani 1 1 d . . .
N15 N 0.0089(6) 0.5446(5) 0.6025(3) 0.046(2) Uani 1 1 d . . .
N11 N 0.3677(7) 0.5435(5) 0.5755(3) 0.041(2) Uani 1 1 d . . .
O2 O 0.0983(5) 0.1146(3) 0.7459(2) 0.0361(15) Uani 1 1 d . . .
N20 N 0.2640(7) 0.4842(5) 0.6615(3) 0.045(2) Uani 1 1 d . . .
O15 O 0.4124(6) 0.0048(4) 0.9026(3) 0.0528(19) Uani 1 1 d . . .
C41 C -0.1106(10) 0.1172(6) 0.6385(4) 0.050(3) Uani 1 1 d . . .
H41 H -0.1539 0.1226 0.6662 0.060 Uiso 1 1 calc R . .
C24 C -0.0883(9) -0.0387(5) 0.7150(4) 0.039(2) Uani 1 1 d . . .
H24 H -0.1434 -0.0896 0.7011 0.047 Uiso 1 1 calc R . .
N4 N -0.1409(6) 0.1105(4) 0.8265(3) 0.0324(18) Uani 1 1 d . . .
O9 O 0.7275(7) 0.2617(5) 1.0231(3) 0.070(2) Uani 1 1 d . . .
O10 O 0.7038(8) 0.1424(5) 1.0239(3) 0.077(3) Uani 1 1 d . . .
C32 C 0.2836(9) 0.1548(6) 0.6928(4) 0.051(3) Uani 1 1 d . . .
H32A H 0.3079 0.1725 0.7301 0.061 Uiso 1 1 calc R . .
H32B H 0.3534 0.1544 0.6763 0.061 Uiso 1 1 calc R . .
O3 O 0.2351(5) 0.6355(4) 0.6486(2) 0.0346(15) Uani 1 1 d . . .
N3 N 0.3155(7) 0.1105(4) 0.8488(3) 0.0368(19) Uani 1 1 d . . .
N1 N 0.0837(7) 0.0949(4) 0.9424(3) 0.0343(18) Uani 1 1 d . . .
C86 C 0.2687(8) 0.8391(5) 0.8429(3) 0.032(2) Uani 1 1 d . . .
H86A H 0.3348 0.8471 0.8688 0.039 Uiso 1 1 calc R . .
H86B H 0.2300 0.8772 0.8560 0.039 Uiso 1 1 calc R . .
N10 N -0.0292(7) 0.2325(5) 0.7482(3) 0.044(2) Uani 1 1 d . . .
N9 N 0.0777(7) 0.0029(4) 0.8391(3) 0.0360(19) Uani 1 1 d . . .
C71 C -0.0303(8) 0.4642(5) 0.7217(4) 0.039(2) Uani 1 1 d . . .
H71 H -0.0866 0.4147 0.7205 0.046 Uiso 1 1 calc R . .
C78 C 0.1260(7) 0.5805(5) 0.7767(3) 0.0244(19) Uani 1 1 d . . .
C61 C 0.3461(8) 0.7176(5) 0.6020(3) 0.037(2) Uani 1 1 d . . .
C46 C 0.0303(8) -0.0630(6) 0.8205(3) 0.036(2) Uani 1 1 d . . .
C14 C 0.1645(8) 0.2734(5) 0.9290(3) 0.036(2) Uani 1 1 d . . .
N5 N -0.1147(6) 0.0058(4) 0.7521(3) 0.0328(18) Uani 1 1 d . . .
N16 N 0.2327(6) 0.8123(4) 0.7505(2) 0.0250(16) Uani 1 1 d . . .
C15 C 0.1392(9) 0.3261(5) 0.9687(3) 0.038(2) Uani 1 1 d . . .
H15 H 0.2018 0.3619 0.9934 0.045 Uiso 1 1 calc R . .
C12 C -0.0275(8) 0.0511(5) 0.9396(4) 0.036(2) Uani 1 1 d . . .
H12 H -0.0677 0.0177 0.9076 0.043 Uiso 1 1 calc R . .
N8 N 0.0056(8) 0.1528(5) 0.6469(3) 0.045(2) Uani 1 1 d . . .
N6 N 0.2242(7) 0.3058(5) 0.7637(3) 0.042(2) Uani 1 1 d . . .
C1 C 0.3157(8) 0.0746(6) 0.7997(4) 0.039(2) Uani 1 1 d . . .
H1 H 0.2447 0.0374 0.7812 0.047 Uiso 1 1 calc R . .
C79 C 0.2559(8) 0.7056(5) 0.8372(3) 0.032(2) Uani 1 1 d . . .
H79A H 0.3114 0.7112 0.8120 0.039 Uiso 1 1 calc R . .
H79B H 0.3016 0.7225 0.8716 0.039 Uiso 1 1 calc R . .
N12 N 0.4570(6) 0.6234(4) 0.7236(3) 0.0341(18) Uani 1 1 d . . .
C21 C -0.1449(8) 0.1609(5) 0.8659(3) 0.034(2) Uani 1 1 d . . .
H21 H -0.2190 0.1599 0.8749 0.041 Uiso 1 1 calc R . .
O11 O 0.6867(10) -0.0257(7) 0.8913(3) 0.090(3) Uani 1 1 d . . .
N18 N -0.0365(6) 0.6732(4) 0.7957(3) 0.0292(17) Uani 1 1 d . . .
C19 C -0.0417(8) 0.2203(5) 0.8979(3) 0.030(2) Uani 1 1 d . . .
N13 N 0.5023(6) 0.6773(4) 0.6408(3) 0.0337(18) Uani 1 1 d . . .
N17 N 0.1858(6) 0.7589(4) 0.8338(2) 0.0260(16) Uani 1 1 d . . .
N2 N 0.2950(6) 0.1956(4) 0.9381(3) 0.0329(18) Uani 1 1 d . . .
C16 C 0.0299(8) 0.3289(5) 0.9737(3) 0.029(2) Uani 1 1 d . . .
N7 N 0.2368(7) 0.2117(5) 0.6761(3) 0.041(2) Uani 1 1 d . . .
C18 C -0.0584(9) 0.2741(5) 0.9390(3) 0.035(2) Uani 1 1 d . . .
H18 H -0.1357 0.2723 0.9428 0.043 Uiso 1 1 calc R . .
C85 C -0.1394(8) 0.6236(5) 0.7719(4) 0.037(2) Uani 1 1 d . . .
H85 H -0.1525 0.6099 0.7356 0.044 Uiso 1 1 calc R . .
N14 N -0.0277(7) 0.4891(4) 0.6811(3) 0.039(2) Uani 1 1 d . . .
C72 C 0.0452(7) 0.5051(5) 0.7691(3) 0.029(2) Uani 1 1 d . . .
C20 C 0.0716(8) 0.2211(5) 0.8900(3) 0.029(2) Uani 1 1 d . . .
C45 C -0.1047(10) 0.2514(5) 0.7634(4) 0.047(3) Uani 1 1 d . . .
C44 C 0.0112(12) 0.0991(7) 0.5596(5) 0.070(4) Uani 1 1 d . . .
H44 H 0.0549 0.0939 0.5321 0.084 Uiso 1 1 calc R . .
C68 C 0.0362(9) 0.5801(7) 0.5667(4) 0.047(3) Uani 1 1 d . . .
H68 H -0.0204 0.5658 0.5375 0.056 Uiso 1 1 calc R . .
C34 C 0.3270(10) 0.3293(6) 0.7457(4) 0.047(3) Uani 1 1 d . . .
C36 C 0.4103(12) 0.4231(7) 0.8254(5) 0.066(4) Uani 1 1 d . . .
H36 H 0.4746 0.4633 0.8469 0.079 Uiso 1 1 calc R . .
N25 N 0.6575(12) -0.0946(10) 0.8929(4) 0.095(5) Uani 1 1 d . . .
C59 C 0.4164(9) 0.5973(6) 0.7639(4) 0.041(2) Uani 1 1 d . . .
H59 H 0.3477 0.5528 0.7583 0.049 Uiso 1 1 calc R . .
C4 C 0.5170(9) 0.1830(6) 0.8526(4) 0.049(3) Uani 1 1 d . . .
H4 H 0.5867 0.2214 0.8715 0.059 Uiso 1 1 calc R . .
C37 C 0.3067(11) 0.3999(7) 0.8425(4) 0.057(3) Uani 1 1 d . . .
H37 H 0.2965 0.4245 0.8756 0.068 Uiso 1 1 calc R . .
C6 C 0.4130(8) 0.1968(5) 0.9305(4) 0.042(2) Uani 1 1 d . . .
H6A H 0.4366 0.1652 0.9513 0.050 Uiso 1 1 calc R . .
H6B H 0.4681 0.2512 0.9420 0.050 Uiso 1 1 calc R . .
C57 C 0.5699(9) 0.6985(7) 0.8208(4) 0.047(3) Uani 1 1 d . . .
H57 H 0.6090 0.7254 0.8543 0.056 Uiso 1 1 calc R . .
C84 C -0.2276(8) 0.5916(6) 0.7980(4) 0.048(3) Uani 1 1 d . . .
H84 H -0.2997 0.5547 0.7802 0.057 Uiso 1 1 calc R . .
C49 C 0.2811(11) 0.4643(7) 0.4923(4) 0.060(3) Uani 1 1 d . . .
H49 H 0.2239 0.4184 0.4714 0.072 Uiso 1 1 calc R . .
C58 C 0.4724(9) 0.6340(7) 0.8138(4) 0.049(3) Uani 1 1 d . . .
C3 C 0.5147(9) 0.1453(7) 0.8021(4) 0.053(3) Uani 1 1 d . . .
H3 H 0.5826 0.1581 0.7860 0.063 Uiso 1 1 calc R . .
C33 C 0.3288(9) 0.2903(6) 0.6912(4) 0.055(3) Uani 1 1 d . . .
H33A H 0.3154 0.3229 0.6686 0.066 Uiso 1 1 calc R . .
H33B H 0.4059 0.2850 0.6873 0.066 Uiso 1 1 calc R . .
C39 C 0.1955(9) 0.1860(6) 0.6207(4) 0.053(3) Uani 1 1 d . . .
H39A H 0.2372 0.1518 0.6040 0.063 Uiso 1 1 calc R . .
H39B H 0.2149 0.2325 0.6064 0.063 Uiso 1 1 calc R . .
C30 C 0.1959(9) 0.0717(5) 0.6799(4) 0.044(3) Uani 1 1 d . . .
C82 C -0.1042(9) 0.6648(6) 0.8751(4) 0.045(3) Uani 1 1 d . . .
H82 H -0.0903 0.6802 0.9113 0.054 Uiso 1 1 calc R . .
C83 C -0.2096(9) 0.6142(7) 0.8508(4) 0.054(3) Uani 1 1 d . . .
H83 H -0.2702 0.5946 0.8698 0.064 Uiso 1 1 calc R . .
C10 C -0.0284(10) 0.0997(6) 1.0270(4) 0.052(3) Uani 1 1 d . . .
H10 H -0.0673 0.1011 1.0563 0.062 Uiso 1 1 calc R . .
C56 C 0.6110(9) 0.7244(6) 0.7802(4) 0.044(3) Uani 1 1 d . . .
H56 H 0.6786 0.7696 0.7851 0.053 Uiso 1 1 calc R . .
C38 C 0.2166(10) 0.3403(6) 0.8112(4) 0.053(3) Uani 1 1 d . . .
H38 H 0.1448 0.3226 0.8240 0.064 Uiso 1 1 calc R . .
C40 C 0.0689(10) 0.1431(6) 0.6086(4) 0.049(3) Uani 1 1 d . . .
C27 C 0.1278(11) -0.0611(6) 0.6274(4) 0.054(3) Uani 1 1 d . . .
O13 O 0.5558(11) -0.1296(8) 0.9020(4) 0.117(4) Uani 1 1 d . . .
C74 C 0.0922(9) 0.5065(5) 0.8579(3) 0.037(2) Uani 1 1 d . . .
C73 C 0.0307(8) 0.4684(5) 0.8097(4) 0.037(2) Uani 1 1 d . . .
H73 H -0.0223 0.4165 0.8040 0.044 Uiso 1 1 calc R . .
C76 C 0.1634(8) 0.5830(6) 0.8662(3) 0.035(2) Uani 1 1 d . . .
H76 H 0.2018 0.6105 0.8997 0.042 Uiso 1 1 calc R . .
C60 C 0.4486(8) 0.7383(5) 0.6435(3) 0.037(2) Uani 1 1 d . . .
H60A H 0.5087 0.7873 0.6411 0.044 Uiso 1 1 calc R . .
H60B H 0.4217 0.7485 0.6772 0.044 Uiso 1 1 calc R . .
C17 C 0.0093(9) 0.3909(5) 1.0144(3) 0.042(2) Uani 1 1 d . . .
H17A H 0.0820 0.4216 1.0373 0.064 Uiso 1 1 calc R . .
H17B H -0.0497 0.3659 1.0341 0.064 Uiso 1 1 calc R . .
H17C H -0.0179 0.4256 0.9983 0.064 Uiso 1 1 calc R . .
C47 C 0.1942(10) 0.4242(7) 0.6554(4) 0.049(3) Uani 1 1 d . . .
C65 C 0.2591(11) 0.7316(7) 0.5223(4) 0.050(3) Uani 1 1 d . . .
C67 C 0.2692(12) 0.7714(8) 0.4792(4) 0.074(4) Uani 1 1 d . . .
H67A H 0.3276 0.7594 0.4589 0.089 Uiso 1 1 calc R . .
H67B H 0.2929 0.8281 0.4931 0.089 Uiso 1 1 calc R . .
H67C H 0.1939 0.7526 0.4576 0.089 Uiso 1 1 calc R . .
C91 C 0.4175(8) 0.9031(5) 0.7900(4) 0.036(2) Uani 1 1 d . . .
H91 H 0.4729 0.9288 0.8198 0.043 Uiso 1 1 calc R . .
O17 O 0.5424(10) 0.9460(7) 0.6033(5) 0.133(5) Uani 1 1 d . . .
C48 C 0.2845(9) 0.4805(6) 0.5448(4) 0.049(3) Uani 1 1 d . . .
H48 H 0.2274 0.4467 0.5595 0.059 Uiso 1 1 calc R . .
C50 C 0.3588(10) 0.5134(7) 0.4708(4) 0.055(3) Uani 1 1 d . . .
H50 H 0.3556 0.5029 0.4347 0.066 Uiso 1 1 calc R . .
C51 C 0.4426(9) 0.5788(7) 0.5015(4) 0.051(3) Uani 1 1 d . . .
H51 H 0.4971 0.6143 0.4868 0.061 Uiso 1 1 calc R . .
C55 C 0.5527(8) 0.6838(5) 0.7309(3) 0.034(2) Uani 1 1 d . . .
C43 C -0.1055(14) 0.0642(9) 0.5515(5) 0.090(5) Uani 1 1 d . . .
H43 H -0.1437 0.0336 0.5185 0.108 Uiso 1 1 calc R . .
C35 C 0.4235(10) 0.3882(7) 0.7763(5) 0.061(3) Uani 1 1 d . . .
H35 H 0.4961 0.4040 0.7638 0.073 Uiso 1 1 calc R . .
O12 O 0.7257(9) -0.1313(7) 0.8863(5) 0.142(6) Uani 1 1 d . . .
C28 C 0.1460(11) -0.1235(6) 0.5857(4) 0.062(3) Uani 1 1 d . . .
H28A H 0.1018 -0.1754 0.5899 0.075 Uiso 1 1 calc R . .
H28B H 0.2288 -0.1169 0.5879 0.075 Uiso 1 1 calc R . .
H28C H 0.1189 -0.1184 0.5523 0.075 Uiso 1 1 calc R . .
C88 C 0.2568(8) 0.8266(5) 0.7056(3) 0.034(2) Uani 1 1 d . . .
H88 H 0.2013 0.7988 0.6761 0.041 Uiso 1 1 calc R . .
C26 C 0.0346(9) -0.0749(6) 0.6535(4) 0.047(3) Uani 1 1 d . . .
H26 H -0.0218 -0.1261 0.6446 0.057 Uiso 1 1 calc R . .
C7 C 0.2636(9) 0.1872(6) 0.9891(3) 0.042(2) Uani 1 1 d . . .
H7A H 0.3108 0.1601 1.0031 0.051 Uiso 1 1 calc R . .
H7B H 0.2836 0.2400 1.0122 0.051 Uiso 1 1 calc R . .
O16 O 0.2507(6) 0.0048(4) 0.9303(3) 0.0512(19) Uani 1 1 d . . .
C52 C 0.4471(8) 0.5927(6) 0.5542(3) 0.039(2) Uani 1 1 d . . .
C90 C 0.4438(8) 0.9179(5) 0.7430(4) 0.038(2) Uani 1 1 d . . .
H90 H 0.5176 0.9529 0.7401 0.045 Uiso 1 1 calc R . .
C87 C 0.3130(7) 0.8520(5) 0.7929(3) 0.0253(19) Uani 1 1 d . . .
C29 C 0.2091(9) 0.0135(6) 0.6410(4) 0.048(3) Uani 1 1 d . . .
H29 H 0.2750 0.0255 0.6235 0.058 Uiso 1 1 calc R . .
C11 C -0.0863(9) 0.0523(6) 0.9814(4) 0.044(3) Uani 1 1 d . . .
H11 H -0.1656 0.0207 0.9783 0.053 Uiso 1 1 calc R . .
C13 C 0.2808(8) 0.2681(5) 0.9258(4) 0.036(2) Uani 1 1 d . . .
H13A H 0.3381 0.3149 0.9495 0.043 Uiso 1 1 calc R . .
H13B H 0.2993 0.2691 0.8908 0.043 Uiso 1 1 calc R . .
N23 N 0.3528(8) 0.0139(4) 0.9384(3) 0.040(2) Uani 1 1 d . . .
C81 C -0.0162(8) 0.6942(5) 0.8468(3) 0.033(2) Uani 1 1 d . . .
C77 C 0.1814(7) 0.6215(5) 0.8274(3) 0.027(2) Uani 1 1 d . . .
C63 C 0.1449(8) 0.6393(6) 0.5675(3) 0.037(2) Uani 1 1 d . . .
C75 C 0.0747(11) 0.4640(6) 0.9012(4) 0.057(3) Uani 1 1 d . . .
H75A H 0.1450 0.4860 0.9265 0.068 Uiso 1 1 calc R . .
H75B H 0.0598 0.4081 0.8871 0.068 Uiso 1 1 calc R . .
H75C H 0.0083 0.4708 0.9177 0.068 Uiso 1 1 calc R . .
C89 C 0.3601(8) 0.8806(5) 0.7008(4) 0.037(2) Uani 1 1 d . . .
H89 H 0.3737 0.8921 0.6688 0.045 Uiso 1 1 calc R . .
C8 C 0.1396(8) 0.1436(5) 0.9885(4) 0.038(2) Uani 1 1 d . . .
C5 C 0.4178(8) 0.1642(5) 0.8749(4) 0.036(2) Uani 1 1 d . . .
C80 C 0.1007(8) 0.7528(5) 0.8709(3) 0.039(2) Uani 1 1 d . . .
H80A H 0.0930 0.8047 0.8839 0.046 Uiso 1 1 calc R . .
H80B H 0.1297 0.7371 0.9003 0.046 Uiso 1 1 calc R . .
O8 O 0.6606(6) 0.1693(4) 0.9537(3) 0.0534(19) Uani 1 1 d . . .
C54 C 0.5998(8) 0.7044(6) 0.6833(3) 0.042(3) Uani 1 1 d . . .
H54A H 0.6386 0.7618 0.6899 0.051 Uiso 1 1 calc R . .
H54B H 0.6579 0.6790 0.6738 0.051 Uiso 1 1 calc R . .
C62 C 0.2398(8) 0.6628(6) 0.6078(3) 0.034(2) Uani 1 1 d . . .
C23 C -0.2230(8) -0.0225(6) 0.7736(4) 0.042(2) Uani 1 1 d . . .
C22 C -0.2514(8) 0.0514(5) 0.7968(4) 0.039(2) Uani 1 1 d . . .
H22A H -0.2801 0.0712 0.7694 0.047 Uiso 1 1 calc R . .
H22B H -0.3119 0.0396 0.8194 0.047 Uiso 1 1 calc R . .
C64 C 0.1596(11) 0.6760(7) 0.5265(3) 0.050(3) Uani 1 1 d . . .
H64 H 0.0956 0.6607 0.5003 0.060 Uiso 1 1 calc R . .
C53 C 0.5415(8) 0.6586(6) 0.5903(3) 0.041(2) Uani 1 1 d . . .
H53A H 0.6116 0.6437 0.5943 0.050 Uiso 1 1 calc R . .
H53B H 0.5623 0.7054 0.5763 0.050 Uiso 1 1 calc R . .
N24 N 0.6952(7) 0.1910(5) 1.0007(4) 0.046(2) Uani 1 1 d . . .
C66 C 0.3523(10) 0.7515(6) 0.5606(4) 0.046(3) Uani 1 1 d . . .
H66 H 0.4235 0.7900 0.5585 0.055 Uiso 1 1 calc R . .
C9 C 0.0833(10) 0.1446(6) 1.0311(4) 0.044(3) Uani 1 1 d . . .
H9 H 0.1237 0.1771 1.0633 0.053 Uiso 1 1 calc R . .
O18 O 0.6534(13) 0.9211(11) 0.6542(6) 0.170(8) Uani 1 1 d . . .
C25 C 0.0164(8) -0.0181(5) 0.6931(3) 0.035(2) Uani 1 1 d . . .
C2 C 0.4114(9) 0.0886(6) 0.7754(4) 0.048(3) Uani 1 1 d . . .
H2 H 0.4081 0.0606 0.7413 0.057 Uiso 1 1 calc R . .
C31 C 0.1023(8) 0.0575(5) 0.7080(3) 0.035(2) Uani 1 1 d . . .
C70 C -0.1086(10) 0.4437(7) 0.6346(4) 0.069(4) Uani 1 1 d . . .
H70A H -0.0874 0.3977 0.6190 0.083 Uiso 1 1 calc R . .
H70B H -0.1884 0.4245 0.6434 0.083 Uiso 1 1 calc R . .
N22 N 0.5997(14) 0.9657(13) 0.6457(6) 0.122(7) Uani 1 1 d . . .
O20 O 0.5109(10) 0.2612(13) 0.0630(5) 0.160(7) Uani 1 1 d G . .
H20A H 0.5646 0.2929 0.0506 0.240 Uiso 1 1 d G . .
H20B H 0.5168 0.2149 0.0555 0.240 Uiso 1 1 d G . .
C42 C -0.1686(12) 0.0733(7) 0.5911(5) 0.072(4) Uani 1 1 d . . .
H42 H -0.2508 0.0496 0.5859 0.086 Uiso 1 1 calc R . .
O19 O 0.6111(14) 1.0274(9) 0.6748(5) 0.162(7) Uani 1 1 d . . .
C69 C -0.1061(11) 0.4905(9) 0.5987(5) 0.087(5) Uani 1 1 d . . .
H69A H -0.1307 0.4563 0.5637 0.105 Uiso 1 1 calc R . .
H69B H -0.1610 0.5194 0.6058 0.105 Uiso 1 1 calc R . .
O21 O 0.591(2) 0.9981(13) 0.4622(7) 0.240(9) Uani 1 1 d . . .
N28 N 0.6303(16) 0.4173(11) 0.9884(8) 0.0672(16) Uani 0.50 1 d P A 2
C104 C 0.6061(10) 0.4706(7) 0.9627(5) 0.0672(16) Uani 1 1 d . A 2
O22 O 0.4211(13) 0.3938(9) 1.0744(6) 0.0672(16) Uani 0.50 1 d P B 1
C96 C 0.3327(17) 0.2657(15) 0.5382(8) 0.143(2) Uani 1 1 d . . .
H96 H 0.3580 0.3103 0.5664 0.172 Uiso 1 1 calc R . .
C95 C 0.2472(17) 0.2581(15) 0.5038(8) 0.143(2) Uani 1 1 d . . .
H95 H 0.2115 0.2969 0.5064 0.172 Uiso 1 1 calc R . .
C105 C 0.6475(19) 0.4848(13) 0.9122(10) 0.0672(16) Uani 0.50 1 d P A 2
H105 H 0.6266 0.5196 0.8958 0.081 Uiso 0.50 1 calc PR A 2
C97 C 0.3862(18) 0.2113(16) 0.5346(8) 0.143(2) Uani 1 1 d . . .
N27 N 0.4888(14) 0.1544(12) 0.5828(6) 0.143(2) Uani 1 1 d . . .
N26 N 0.3532(14) 0.1434(12) 0.4947(6) 0.143(2) Uani 1 1 d . . .
C108 C 0.7008(19) 0.3831(13) 0.9633(10) 0.0672(16) Uani 0.50 1 d P A 2
C98 C 0.4741(18) 0.2243(17) 0.5804(8) 0.143(2) Uani 1 1 d . . .
C111 C 0.489(2) 0.4266(14) 1.0533(10) 0.0672(16) Uani 0.50 1 d P . 2
C99 C 0.5274(17) 0.2939(15) 0.6081(8) 0.143(2) Uani 1 1 d . . .
H99 H 0.5140 0.3384 0.6010 0.172 Uiso 1 1 calc R . .
C94 C 0.2103(18) 0.1910(15) 0.4633(8) 0.143(2) Uani 1 1 d . . .
H94 H 0.1393 0.1788 0.4419 0.172 Uiso 1 1 calc R . .
C93 C 0.2734(17) 0.1432(14) 0.4540(8) 0.143(2) Uani 1 1 d . . .
H93 H 0.2651 0.1101 0.4210 0.172 Uiso 1 1 calc R . .
C110 C 0.5685(19) 0.3913(13) 1.0340(10) 0.0672(16) Uani 0.50 1 d P A 2
C101 C 0.6261(17) 0.2313(15) 0.6583(8) 0.143(2) Uani 1 1 d . . .
H101 H 0.6798 0.2340 0.6859 0.172 Uiso 1 1 calc R . .
C107 C 0.7464(19) 0.3952(13) 0.9160(10) 0.0672(16) Uani 0.50 1 d P A 2
H107 H 0.7966 0.3691 0.9018 0.081 Uiso 0.50 1 calc PR A 2
C102 C 0.5634(17) 0.1577(15) 0.6251(8) 0.143(2) Uani 1 1 d . . .
H102 H 0.5716 0.1113 0.6312 0.172 Uiso 1 1 calc R . .
C106 C 0.7148(19) 0.4449(13) 0.8929(10) 0.0672(16) Uani 0.50 1 d P A 2
H106 H 0.7420 0.4515 0.8615 0.081 Uiso 0.50 1 calc PR A 2
C100 C 0.6118(17) 0.3002(15) 0.6520(8) 0.143(2) Uani 1 1 d . . .
H100 H 0.6543 0.3493 0.6748 0.172 Uiso 1 1 calc R . .
O14 O 0.4074(6) 0.0383(4) 0.9833(2) 0.0487(18) Uani 1 1 d . . .
C1A C 0.6296 0.4186 0.9873 0.0672(16) Uani 0.50 1 d P . .
N48 N 0.5287(16) 0.5081(11) 0.9821(8) 0.0672(16) Uani 0.50 1 d P . 2
C48A C 0.5278 0.5093 0.9811 0.0672(16) Uani 0.50 1 d P . .
N21 N 0.5866(10) 0.4954(9) 0.6673(4) 0.087(4) Uani 1 1 d . . .
O6 O 0.5655(14) 0.4585(9) 0.6975(6) 0.196(3) Uani 1 1 d . C 1
O7 O 0.6808(13) 0.5062(9) 0.6705(5) 0.153(3) Uani 1 1 d . C 2
O5 O 0.5394(12) 0.5157(8) 0.6402(4) 0.1269(17) Uani 1 1 d . C .
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'
S S 0.1246 0.1234 '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'
Na Na 0.0362 0.0249 '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
O2 Cu2 N4 158.6(3) . .
O2 Cu2 O1 96.1(3) . .
N4 Cu2 O1 92.6(3) . .
O2 Cu2 N5 93.2(3) . .
N4 Cu2 N5 85.2(3) . .
O1 Cu2 N5 159.5(3) . .
O3 Cu5 O4 94.2(2) . .
O3 Cu5 N14 162.9(3) . .
O4 Cu5 N14 93.2(3) . .
O3 Cu5 N15 93.4(3) . .
O4 Cu5 N15 163.5(3) . .
N14 Cu5 N15 83.6(4) . .
N9 Cu1 N3 96.8(3) . .
N9 Cu1 N1 96.4(3) . .
N3 Cu1 N1 164.1(3) . .
N9 Cu1 N2 179.5(3) . .
N3 Cu1 N2 83.2(3) . .
N1 Cu1 N2 83.6(3) . .
N9 Cu1 O1 90.9(3) . .
N3 Cu1 O1 97.1(3) . .
N1 Cu1 O1 91.6(2) . .
N2 Cu1 O1 89.6(2) . .
N19 Cu6 N16 96.7(3) . .
N19 Cu6 N18 96.1(3) . .
N16 Cu6 N18 162.0(3) . .
N19 Cu6 N17 179.3(3) . .
N16 Cu6 N17 83.7(3) . .
N18 Cu6 N17 83.6(3) . .
N19 Cu6 O4 89.4(3) . .
N16 Cu6 O4 101.3(2) . .
N18 Cu6 O4 91.4(2) . .
N17 Cu6 O4 90.1(2) . .
N20 Cu4 N11 97.5(3) . .
N20 Cu4 N12 97.7(3) . .
N11 Cu4 N12 162.4(3) . .
N20 Cu4 N13 173.6(3) . .
N11 Cu4 N13 83.2(3) . .
N12 Cu4 N13 82.7(3) . .
O11 Na1 O14 104.1(4) . 2_657
O11 Na1 O15 99.6(3) . .
O14 Na1 O15 118.3(3) 2_657 .
O11 Na1 O10 120.8(4) . .
O14 Na1 O10 82.1(3) 2_657 .
O15 Na1 O10 129.5(3) . .
O11 Na1 O8 104.0(4) . .
O14 Na1 O8 133.5(3) 2_657 .
O15 Na1 O8 92.3(3) . .
O10 Na1 O8 51.7(3) . .
O11 Na1 O14 149.0(4) . .
O14 Na1 O14 83.5(3) 2_657 .
O15 Na1 O14 52.1(2) . .
O10 Na1 O14 89.8(3) . .
O8 Na1 O14 90.8(3) . .
O11 Na1 N24 117.9(4) . .
O14 Na1 N24 107.3(3) 2_657 .
O15 Na1 N24 110.0(3) . .
O10 Na1 N24 25.8(2) . .
O8 Na1 N24 26.2(2) . .
O14 Na1 N24 87.1(3) . .
O11 Na1 N23 124.1(3) . .
O14 Na1 N23 100.5(3) 2_657 .
O15 Na1 N23 25.9(2) . .
O10 Na1 N23 111.8(3) . .
O8 Na1 N23 93.4(3) . .
O14 Na1 N23 26.3(2) . .
N24 Na1 N23 100.9(3) . .
O11 Na1 O13 48.1(4) . .
O14 Na1 O13 73.3(3) 2_657 .
O15 Na1 O13 82.7(3) . .
O10 Na1 O13 146.7(4) . .
O8 Na1 O13 149.6(3) . .
O14 Na1 O13 108.9(3) . .
N24 Na1 O13 163.8(3) . .
N23 Na1 O13 94.8(3) . .
O11 Na1 N25 24.4(4) . .
O14 Na1 N25 83.6(4) 2_657 .
O15 Na1 N25 98.1(3) . .
O10 Na1 N25 131.4(4) . .
O8 Na1 N25 128.4(5) . .
O14 Na1 N25 134.2(4) . .
N24 Na1 N25 138.6(4) . .
N23 Na1 N25 116.5(3) . .
O13 Na1 N25 25.6(4) . .
O11 Na1 Na1 138.6(4) . 2_657
O14 Na1 Na1 43.39(19) 2_657 2_657
O15 Na1 Na1 83.3(2) . 2_657
O10 Na1 Na1 84.7(3) . 2_657
O8 Na1 Na1 117.2(2) . 2_657
O14 Na1 Na1 40.08(17) . 2_657
N24 Na1 Na1 99.1(2) . 2_657
N23 Na1 Na1 59.9(2) . 2_657
O13 Na1 Na1 92.1(3) . 2_657
N25 Na1 Na1 114.2(4) . 2_657
N10 Cu3 N6 95.9(3) . .
N10 Cu3 N8 96.6(3) . .
N6 Cu3 N8 161.3(4) . .
N10 Cu3 N7 177.7(3) . .
N6 Cu3 N7 83.3(3) . .
N8 Cu3 N7 83.7(3) . .
N10 Cu3 O2 91.5(3) . .
N6 Cu3 O2 99.9(3) . .
N8 Cu3 O2 93.7(3) . .
N7 Cu3 O2 90.7(3) . .
C20 O1 Cu2 125.6(5) . .
C20 O1 Cu1 106.3(5) . .
Cu2 O1 Cu1 103.4(2) . .
C78 O4 Cu5 124.8(5) . .
C78 O4 Cu6 107.5(5) . .
Cu5 O4 Cu6 106.0(2) . .
N19 C92 S2 178.6(9) . .
C92 N19 Cu6 160.3(8) . .
C68 N15 C69 119.5(9) . .
C68 N15 Cu5 125.2(7) . .
C69 N15 Cu5 113.7(7) . .
C48 N11 C52 119.1(9) . .
C48 N11 Cu4 126.8(8) . .
C52 N11 Cu4 114.1(6) . .
C31 O2 Cu2 125.5(6) . .
C31 O2 Cu3 108.3(5) . .
Cu2 O2 Cu3 108.9(3) . .
C47 N20 Cu4 163.4(9) . .
N23 O15 Na1 98.2(6) . .
N8 C41 C42 122.0(11) . .
N8 C41 H41 119.0 . .
C42 C41 H41 119.0 . .
N5 C24 C25 125.5(9) . .
N5 C24 H24 117.3 . .
C25 C24 H24 117.3 . .
C21 N4 C22 119.6(8) . .
C21 N4 Cu2 128.5(6) . .
C22 N4 Cu2 111.7(5) . .
N24 O10 Na1 93.8(6) . .
N7 C32 C30 113.2(9) . .
N7 C32 H32A 108.9 . .
C30 C32 H32A 108.9 . .
N7 C32 H32B 108.9 . .
C30 C32 H32B 108.9 . .
H32A C32 H32B 107.8 . .
C62 O3 Cu5 125.3(6) . .
C1 N3 C5 117.5(8) . .
C1 N3 Cu1 127.6(6) . .
C5 N3 Cu1 114.9(6) . .
C12 N1 C8 118.0(8) . .
C12 N1 Cu1 127.8(6) . .
C8 N1 Cu1 114.1(6) . .
N17 C86 C87 109.2(6) . .
N17 C86 H86A 109.8 . .
C87 C86 H86A 109.8 . .
N17 C86 H86B 109.8 . .
C87 C86 H86B 109.8 . .
H86A C86 H86B 108.3 . .
C45 N10 Cu3 165.7(9) . .
C46 N9 Cu1 158.8(8) . .
N14 C71 C72 125.3(9) . .
N14 C71 H71 117.3 . .
C72 C71 H71 117.3 . .
O4 C78 C72 124.8(7) . .
O4 C78 C77 116.9(7) . .
C72 C78 C77 118.2(8) . .
C66 C61 C62 120.0(9) . .
C66 C61 C60 123.3(9) . .
C62 C61 C60 116.7(8) . .
N9 C46 S4 177.7(9) . .
C15 C14 C20 118.7(9) . .
C15 C14 C13 123.4(8) . .
C20 C14 C13 117.8(8) . .
C24 N5 C23 121.2(8) . .
C24 N5 Cu2 125.2(7) . .
C23 N5 Cu2 112.4(5) . .
C88 N16 C87 119.1(8) . .
C88 N16 Cu6 126.7(6) . .
C87 N16 Cu6 113.8(6) . .
C16 C15 C14 124.1(9) . .
C16 C15 H15 117.9 . .
C14 C15 H15 117.9 . .
N1 C12 C11 122.5(9) . .
N1 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C41 N8 C40 119.7(9) . .
C41 N8 Cu3 126.4(7) . .
C40 N8 Cu3 113.9(7) . .
C38 N6 C34 118.6(9) . .
C38 N6 Cu3 128.2(7) . .
C34 N6 Cu3 113.2(6) . .
N3 C1 C2 123.9(9) . .
N3 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C77 C79 N17 112.8(7) . .
C77 C79 H79A 109.0 . .
N17 C79 H79A 109.0 . .
C77 C79 H79B 109.0 . .
N17 C79 H79B 109.0 . .
H79A C79 H79B 107.8 . .
C55 N12 C59 119.5(8) . .
C55 N12 Cu4 114.7(6) . .
C59 N12 Cu4 125.8(7) . .
N4 C21 C19 123.6(9) . .
N4 C21 H21 118.2 . .
C19 C21 H21 118.2 . .
N25 O11 Na1 104.0(9) . .
C85 N18 C81 120.3(8) . .
C85 N18 Cu6 126.2(6) . .
C81 N18 Cu6 113.2(6) . .
C18 C19 C20 120.4(8) . .
C18 C19 C21 117.9(8) . .
C20 C19 C21 121.7(7) . .
C60 N13 C53 110.6(7) . .
C60 N13 C54 108.9(7) . .
C53 N13 C54 111.9(7) . .
C60 N13 Cu4 111.5(5) . .
C53 N13 Cu4 107.7(6) . .
C54 N13 Cu4 106.3(6) . .
C86 N17 C80 111.8(6) . .
C86 N17 C79 107.4(7) . .
C80 N17 C79 111.3(7) . .
C86 N17 Cu6 107.8(5) . .
C80 N17 Cu6 107.6(5) . .
C79 N17 Cu6 110.9(5) . .
C6 N2 C7 114.6(7) . .
C6 N2 C13 108.0(7) . .
C7 N2 C13 112.3(7) . .
C6 N2 Cu1 106.5(5) . .
C7 N2 Cu1 105.4(6) . .
C13 N2 Cu1 109.8(5) . .
C18 C16 C15 116.1(8) . .
C18 C16 C17 122.1(8) . .
C15 C16 C17 121.8(8) . .
C39 N7 C33 112.7(8) . .
C39 N7 C32 110.8(7) . .
C33 N7 C32 108.4(8) . .
C39 N7 Cu3 108.1(6) . .
C33 N7 Cu3 106.8(6) . .
C32 N7 Cu3 110.1(6) . .
C16 C18 C19 123.8(9) . .
C16 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
N18 C85 C84 121.9(10) . .
N18 C85 H85 119.0 . .
C84 C85 H85 119.0 . .
C71 N14 C70 121.6(9) . .
C71 N14 Cu5 124.8(6) . .
C70 N14 Cu5 112.5(7) . .
C78 C72 C73 119.7(8) . .
C78 C72 C71 122.6(8) . .
C73 C72 C71 117.6(8) . .
O1 C20 C19 125.9(8) . .
O1 C20 C14 117.7(8) . .
C19 C20 C14 116.4(8) . .
N10 C45 S3 177.4(10) . .
C43 C44 C40 120.7(12) . .
C43 C44 H44 119.7 . .
C40 C44 H44 119.7 . .
N15 C68 C63 125.0(9) . .
N15 C68 H68 117.5 . .
C63 C68 H68 117.5 . .
N6 C34 C35 120.9(10) . .
N6 C34 C33 116.1(9) . .
C35 C34 C33 123.0(10) . .
C37 C36 C35 120.3(11) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
O11 N25 O12 121.1(17) . .
O11 N25 O13 120.3(13) . .
O12 N25 O13 118.5(18) . .
O11 N25 Na1 51.6(6) . .
O12 N25 Na1 149.8(8) . .
O13 N25 Na1 76.1(8) . .
N12 C59 C58 121.9(10) . .
N12 C59 H59 119.1 . .
C58 C59 H59 119.1 . .
C5 C4 C3 119.3(10) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C36 C37 C38 118.6(11) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
N2 C6 C5 110.3(7) . .
N2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C56 C57 C58 120.2(10) . .
C56 C57 H57 119.9 . .
C58 C57 H57 119.9 . .
C85 C84 C83 118.7(10) . .
C85 C84 H84 120.6 . .
C83 C84 H84 120.6 . .
C50 C49 C48 120.2(11) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C57 C58 C59 117.8(10) . .
C4 C3 C2 119.2(10) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
N7 C33 C34 109.9(9) . .
N7 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
N7 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
N7 C39 C40 113.0(8) . .
N7 C39 H39A 109.0 . .
C40 C39 H39A 109.0 . .
N7 C39 H39B 109.0 . .
C40 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C29 C30 C31 122.3(10) . .
C29 C30 C32 120.5(10) . .
C31 C30 C32 117.2(8) . .
C83 C82 C81 120.0(10) . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C82 C83 C84 119.1(10) . .
C82 C83 H83 120.5 . .
C84 C83 H83 120.5 . .
C9 C10 C11 120.6(10) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C57 C56 C55 119.3(10) . .
C57 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
N6 C38 C37 123.5(11) . .
N6 C38 H38 118.3 . .
C37 C38 H38 118.3 . .
N8 C40 C44 119.1(11) . .
N8 C40 C39 116.2(9) . .
C44 C40 C39 124.5(10) . .
C26 C27 C29 117.0(9) . .
C26 C27 C28 123.1(11) . .
C29 C27 C28 119.9(11) . .
N25 O13 Na1 78.2(9) . .
C76 C74 C73 118.5(8) . .
C76 C74 C75 121.7(9) . .
C73 C74 C75 119.7(9) . .
C74 C73 C72 121.3(9) . .
C74 C73 H73 119.3 . .
C72 C73 H73 119.3 . .
C74 C76 C77 122.3(9) . .
C74 C76 H76 118.8 . .
C77 C76 H76 118.8 . .
N13 C60 C61 114.4(7) . .
N13 C60 H60A 108.7 . .
C61 C60 H60A 108.7 . .
N13 C60 H60B 108.7 . .
C61 C60 H60B 108.7 . .
H60A C60 H60B 107.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N20 C47 S1 177.6(10) . .
C64 C65 C66 116.7(10) . .
C64 C65 C67 122.2(11) . .
C66 C65 C67 121.2(11) . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C87 C91 C90 119.6(8) . .
C87 C91 H91 120.2 . .
C90 C91 H91 120.2 . .
N11 C48 C49 121.1(11) . .
N11 C48 H48 119.5 . .
C49 C48 H48 119.5 . .
C49 C50 C51 119.5(10) . .
C49 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
C50 C51 C52 119.5(11) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
N12 C55 C56 121.2(9) . .
N12 C55 C54 116.4(8) . .
C56 C55 C54 122.3(9) . .
C44 C43 C42 119.5(13) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C36 C35 C34 118.2(11) . .
C36 C35 H35 120.9 . .
C34 C35 H35 120.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N16 C88 C89 121.7(8) . .
N16 C88 H88 119.1 . .
C89 C88 H88 119.1 . .
C27 C26 C25 124.3(10) . .
C27 C26 H26 117.8 . .
C25 C26 H26 117.8 . .
C8 C7 N2 113.7(8) . .
C8 C7 H7A 108.8 . .
N2 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
N2 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
N11 C52 C51 120.7(10) . .
N11 C52 C53 116.4(8) . .
C51 C52 C53 122.8(10) . .
C89 C90 C91 118.5(9) . .
C89 C90 H90 120.7 . .
C91 C90 H90 120.7 . .
C91 C87 N16 121.6(8) . .
C91 C87 C86 124.1(8) . .
N16 C87 C86 114.0(7) . .
C27 C29 C30 121.2(10) . .
C27 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C10 C11 C12 118.5(10) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
C14 C13 N2 114.7(8) . .
C14 C13 H13A 108.6 . .
N2 C13 H13A 108.6 . .
C14 C13 H13B 108.6 . .
N2 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
O16 N23 O15 122.0(8) . .
O16 N23 O14 121.4(8) . .
O15 N23 O14 116.5(8) . .
O16 N23 Na1 177.2(7) . .
O15 N23 Na1 55.9(5) . .
O14 N23 Na1 60.9(5) . .
N18 C81 C82 119.9(9) . .
N18 C81 C80 117.1(8) . .
C82 C81 C80 122.9(8) . .
C76 C77 C78 119.5(8) . .
C76 C77 C79 121.9(8) . .
C78 C77 C79 118.6(7) . .
C64 C63 C68 118.4(9) . .
C64 C63 C62 118.7(10) . .
C68 C63 C62 122.9(9) . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C88 C89 C90 119.3(9) . .
C88 C89 H89 120.3 . .
C90 C89 H89 120.3 . .
N1 C8 C9 120.5(9) . .
N1 C8 C7 114.8(8) . .
C9 C8 C7 124.4(9) . .
N3 C5 C4 122.0(9) . .
N3 C5 C6 114.4(8) . .
C4 C5 C6 123.6(9) . .
N17 C80 C81 111.3(7) . .
N17 C80 H80A 109.4 . .
C81 C80 H80A 109.4 . .
N17 C80 H80B 109.4 . .
C81 C80 H80B 109.4 . .
H80A C80 H80B 108.0 . .
N24 O8 Na1 93.3(6) . .
N13 C54 C55 109.3(7) . .
N13 C54 H54A 109.8 . .
C55 C54 H54A 109.8 . .
N13 C54 H54B 109.8 . .
C55 C54 H54B 109.8 . .
H54A C54 H54B 108.3 . .
O3 C62 C61 118.4(8) . .
O3 C62 C63 124.3(9) . .
C61 C62 C63 117.2(8) . .
N5 C23 C22 105.1(8) . .
N4 C22 C23 106.6(7) . .
N4 C22 H22A 110.4 . .
C23 C22 H22A 110.4 . .
N4 C22 H22B 110.4 . .
C23 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C65 C64 C63 124.0(10) . .
C65 C64 H64 118.0 . .
C63 C64 H64 118.0 . .
N13 C53 C52 110.3(8) . .
N13 C53 H53A 109.6 . .
C52 C53 H53A 109.6 . .
N13 C53 H53B 109.6 . .
C52 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
O10 N24 O9 120.2(10) . .
O10 N24 O8 119.5(8) . .
O9 N24 O8 120.2(10) . .
O10 N24 Na1 60.3(5) . .
O9 N24 Na1 172.5(7) . .
O8 N24 Na1 60.5(5) . .
C61 C66 C65 123.2(10) . .
C61 C66 H66 118.4 . .
C65 C66 H66 118.4 . .
C10 C9 C8 119.9(10) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C31 C25 C26 118.3(9) . .
C31 C25 C24 123.0(8) . .
C26 C25 C24 118.7(9) . .
C1 C2 C3 118.0(10) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
O2 C31 C30 118.9(8) . .
O2 C31 C25 124.3(8) . .
C30 C31 C25 116.8(8) . .
C69 C70 N14 110.9(10) . .
C69 C70 H70A 109.5 . .
N14 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
N14 C70 H70B 109.5 . .
H70A C70 H70B 108.0 . .
O19 N22 O17 121(2) . .
O19 N22 O18 123.2(19) . .
O17 N22 O18 116(2) . .
H20A O20 H20B 109.4 . .
C43 C42 C41 118.9(12) . .
C43 C42 H42 120.6 . .
C41 C42 H42 120.6 . .
N15 C69 C70 109.7(10) . .
N15 C69 H69A 109.7 . .
C70 C69 H69A 109.7 . .
N15 C69 H69B 109.7 . .
C70 C69 H69B 109.7 . .
H69A C69 H69B 108.2 . .
C108 N28 C104 111(2) . .
C108 N28 C110 124(2) . .
C104 N28 C110 124.6(16) . .
C1A C104 N48 118.3(13) . .
C1A C104 N28 0.4(8) . .
N48 C104 N28 117.9(16) . .
C1A C104 C48A 119.8(10) . .
N48 C104 C48A 1.6(9) . .
N28 C104 C48A 119.5(13) . .
C1A C104 C105 124.9(12) . .
N48 C104 C105 116.5(16) . .
N28 C104 C105 125.2(15) . .
C48A C104 C105 115.0(13) . .
C95 C96 C97 122(3) . .
C95 C96 H96 119.1 . .
C97 C96 H96 119.1 . .
C96 C95 C94 118(2) . .
C96 C95 H95 121.1 . .
C94 C95 H95 121.1 . .
C106 C105 C104 115(2) . .
C106 C105 H105 122.3 . .
C104 C105 H105 122.3 . .
C96 C97 N26 123(2) . .
C96 C97 C98 115(2) . .
N26 C97 C98 122(2) . .
C98 N27 C102 116(2) . .
C97 N26 C93 114(2) . .
N28 C108 C1A 1.8(10) . .
N28 C108 C107 127(2) . .
C1A C108 C107 126(2) . .
C99 C98 N27 130(2) . .
C99 C98 C97 120(3) . .
N27 C98 C97 110(2) . .
C110 C111 C48A 111(2) . 2_667
C110 C111 N48 111(2) . 2_667
C48A C111 N48 0.2(7) 2_667 2_667
C98 C99 C100 115(3) . .
C98 C99 H99 122.3 . .
C100 C99 H99 122.3 . .
C93 C94 C95 121(2) . .
C93 C94 H94 119.3 . .
C95 C94 H94 119.3 . .
C94 C93 N26 119(2) . .
C94 C93 H93 120.6 . .
N26 C93 H93 120.6 . .
C111 C110 N28 118(2) . .
C111 C110 C1A 117(2) . .
N28 C110 C1A 1.1(7) . .
C100 C101 C102 122(2) . .
C100 C101 H101 118.9 . .
C102 C101 H101 118.9 . .
C106 C107 C108 118(2) . .
C106 C107 H107 120.9 . .
C108 C107 H107 120.9 . .
N27 C102 C101 119(2) . .
N27 C102 H102 120.6 . .
C101 C102 H102 120.6 . .
C105 C106 C107 123(3) . .
C105 C106 H106 118.4 . .
C107 C106 H106 118.4 . .
C101 C100 C99 117(2) . .
C101 C100 H100 121.3 . .
C99 C100 H100 121.3 . .
N23 O14 Na1 129.5(6) . 2_657
N23 O14 Na1 92.8(5) . .
Na1 O14 Na1 96.5(3) 2_657 .
C108 C1A C104 112.7(13) . .
C108 C1A C110 121.3(15) . .
C104 C1A C110 125.5(10) . .
N48 N48 C48A 1.6(10) 2_667 2_667
N48 N48 C104 124(3) 2_667 .
C48A N48 C104 122.5(17) 2_667 .
N48 N48 C111 124(2) 2_667 2_667
C48A N48 C111 125.3(15) 2_667 2_667
C104 N48 C111 112.0(16) . 2_667
N48 C48A C48A 1.5(9) 2_667 2_667
N48 C48A C104 121.0(11) 2_667 .
C48A C48A C104 119.5(6) 2_667 .
N48 C48A C111 125.3(12) 2_667 2_667
C48A C48A C111 126.8(8) 2_667 2_667
C104 C48A C111 113.5(10) . 2_667
O7 N21 O5 123.9(16) . .
O7 N21 O6 97.7(15) . .
O5 N21 O6 138.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O2 1.907(6) .
Cu2 N4 1.909(7) .
Cu2 O1 1.922(6) .
Cu2 N5 1.929(7) .
S2 C92 1.616(11) .
Cu5 O3 1.907(6) .
Cu5 O4 1.911(5) .
Cu5 N14 1.921(8) .
Cu5 N15 1.927(8) .
Cu1 N9 1.949(7) .
Cu1 N3 1.956(8) .
Cu1 N1 1.984(8) .
Cu1 N2 2.056(7) .
Cu1 O1 2.388(6) .
Cu6 N19 1.954(8) .
Cu6 N16 1.984(7) .
Cu6 N18 1.997(7) .
Cu6 N17 2.031(7) .
Cu6 O4 2.348(6) .
Cu4 N20 1.967(9) .
Cu4 N11 1.983(8) .
Cu4 N12 1.986(7) .
Cu4 N13 2.051(8) .
Na1 O11 2.331(9) .
Na1 O14 2.343(8) 2_657
Na1 O15 2.389(8) .
Na1 O10 2.464(9) .
Na1 O8 2.466(9) .
Na1 O14 2.500(8) .
Na1 N24 2.830(9) .
Na1 N23 2.856(10) .
Na1 O13 2.861(13) .
Na1 N25 2.885(12) .
Na1 Na1 3.615(8) 2_657
Cu3 N10 1.949(9) .
Cu3 N6 1.994(8) .
Cu3 N8 2.000(8) .
Cu3 N7 2.030(8) .
Cu3 O2 2.319(6) .
S3 C45 1.621(12) .
S1 C47 1.634(12) .
O1 C20 1.311(10) .
O4 C78 1.328(10) .
C92 N19 1.152(11) .
S4 C46 1.616(10) .
N15 C68 1.290(13) .
N15 C69 1.428(14) .
N11 C48 1.349(12) .
N11 C52 1.358(13) .
O2 C31 1.323(10) .
N20 C47 1.140(13) .
O15 N23 1.262(10) .
C41 N8 1.346(13) .
C41 C42 1.376(15) .
C41 H41 0.9500 .
C24 N5 1.285(11) .
C24 C25 1.419(13) .
C24 H24 0.9500 .
N4 C21 1.273(10) .
N4 C22 1.493(11) .
O9 N24 1.245(10) .
O10 N24 1.236(11) .
C32 N7 1.491(12) .
C32 C30 1.526(14) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
O3 C62 1.309(10) .
N3 C1 1.352(11) .
N3 C5 1.364(11) .
N1 C12 1.333(11) .
N1 C8 1.365(11) .
C86 N17 1.471(10) .
C86 C87 1.526(12) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
N10 C45 1.158(12) .
N9 C46 1.158(11) .
C71 N14 1.282(12) .
C71 C72 1.438(12) .
C71 H71 0.9500 .
C78 C72 1.398(12) .
C78 C77 1.427(11) .
C61 C66 1.394(13) .
C61 C62 1.417(13) .
C61 C60 1.527(13) .
C14 C15 1.411(12) .
C14 C20 1.436(12) .
C14 C13 1.467(13) .
N5 C23 1.468(12) .
N16 C88 1.330(11) .
N16 C87 1.368(10) .
C15 C16 1.371(13) .
C15 H15 0.9500 .
C12 C11 1.377(13) .
C12 H12 0.9500 .
N8 C40 1.348(12) .
N6 C38 1.330(12) .
N6 C34 1.351(13) .
C1 C2 1.358(13) .
C1 H1 0.9500 .
C79 C77 1.496(12) .
C79 N17 1.518(11) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
N12 C55 1.309(11) .
N12 C59 1.346(12) .
C21 C19 1.461(12) .
C21 H21 0.9500 .
O11 N25 1.228(17) .
N18 C85 1.328(11) .
N18 C81 1.338(10) .
C19 C18 1.400(11) .
C19 C20 1.413(12) .
N13 C60 1.475(11) .
N13 C53 1.485(10) .
N13 C54 1.485(11) .
N17 C80 1.484(11) .
N2 C6 1.466(11) .
N2 C7 1.482(11) .
N2 C13 1.518(11) .
C16 C18 1.363(12) .
C16 C17 1.511(12) .
N7 C39 1.477(12) .
N7 C33 1.487(13) .
C18 H18 0.9500 .
C85 C84 1.373(13) .
C85 H85 0.9500 .
N14 C70 1.463(11) .
C72 C73 1.408(12) .
C44 C43 1.351(18) .
C44 C40 1.406(15) .
C44 H44 0.9500 .
C68 C63 1.426(14) .
C68 H68 0.9500 .
C34 C35 1.396(15) .
C34 C33 1.504(14) .
C36 C37 1.348(16) .
C36 C35 1.392(15) .
C36 H36 0.9500 .
N25 O12 1.237(14) .
N25 O13 1.274(17) .
C59 C58 1.400(13) .
C59 H59 0.9500 .
C4 C5 1.366(13) .
C4 C3 1.391(14) .
C4 H4 0.9500 .
C37 C38 1.366(15) .
C37 H37 0.9500 .
C6 C5 1.511(13) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C57 C56 1.355(14) .
C57 C58 1.365(15) .
C57 H57 0.9500 .
C84 C83 1.385(14) .
C84 H84 0.9500 .
C49 C50 1.349(16) .
C49 C48 1.385(14) .
C49 H49 0.9500 .
C3 C2 1.395(14) .
C3 H3 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C39 C40 1.479(15) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C30 C29 1.396(13) .
C30 C31 1.401(13) .
C82 C83 1.357(15) .
C82 C81 1.397(13) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C10 C9 1.339(14) .
C10 C11 1.353(14) .
C10 H10 0.9500 .
C56 C55 1.405(12) .
C56 H56 0.9500 .
C38 H38 0.9500 .
C27 C26 1.363(15) .
C27 C29 1.381(15) .
C27 C28 1.517(13) .
C74 C76 1.372(13) .
C74 C73 1.384(13) .
C74 C75 1.542(13) .
C73 H73 0.9500 .
C76 C77 1.384(12) .
C76 H76 0.9500 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C65 C64 1.353(15) .
C65 C66 1.395(14) .
C65 C67 1.504(15) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C91 C87 1.347(12) .
C91 C90 1.395(13) .
C91 H91 0.9500 .
O17 N22 1.227(16) .
C48 H48 0.9500 .
C50 C51 1.375(15) .
C50 H50 0.9500 .
C51 C52 1.389(13) .
C51 H51 0.9500 .
C55 C54 1.518(13) .
C43 C42 1.371(18) .
C43 H43 0.9500 .
C35 H35 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C88 C89 1.374(12) .
C88 H88 0.9500 .
C26 C25 1.417(12) .
C26 H26 0.9500 .
C7 C8 1.474(13) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
O16 N23 1.208(10) .
C52 C53 1.497(13) .
C90 C89 1.381(12) .
C90 H90 0.9500 .
C29 H29 0.9500 .
C11 H11 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
N23 O14 1.266(9) .
C81 C80 1.501(12) .
C63 C64 1.418(13) .
C63 C62 1.433(12) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C89 H89 0.9500 .
C8 C9 1.379(13) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
O8 N24 1.253(10) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C23 C22 1.537(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C64 H64 0.9500 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C66 H66 0.9500 .
C9 H9 0.9500 .
O18 N22 1.26(2) .
C25 C31 1.417(12) .
C2 H2 0.9500 .
C70 C69 1.437(17) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
N22 O19 1.21(2) .
O20 H20A 0.8703 .
O20 H20B 0.8696 .
C42 H42 0.9500 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
N28 C108 1.36(3) .
N28 C104 1.42(2) .
N28 C110 1.57(3) .
C104 C1A 1.379(14) .
C104 N48 1.41(2) .
C104 C48A 1.426(11) .
C104 C105 1.53(3) .
C96 C95 1.31(2) .
C96 C97 1.36(3) .
C96 H96 0.9500 .
C95 C94 1.40(3) .
C95 H95 0.9500 .
C105 C106 1.33(3) .
C105 H105 0.9500 .
C97 N26 1.40(3) .
C97 C98 1.52(3) .
N27 C98 1.39(3) .
N27 C102 1.40(2) .
N26 C93 1.43(2) .
C108 C1A 1.37(2) .
C108 C107 1.46(3) .
C98 C99 1.28(3) .
C111 C110 1.40(3) .
C111 C48A 1.72(3) 2_667
C111 N48 1.76(3) 2_667
C99 C100 1.49(2) .
C99 H99 0.9500 .
C94 C93 1.35(3) .
C94 H94 0.9500 .
C93 H93 0.9500 .
C110 C1A 1.60(3) .
C101 C100 1.39(3) .
C101 C102 1.41(3) .
C101 H101 0.9500 .
C107 C106 1.36(3) .
C107 H107 0.9500 .
C102 H102 0.9500 .
C106 H106 0.9500 .
C100 H100 0.9500 .
O14 Na1 2.343(8) 2_657
N48 N48 1.26(4) 2_667
N48 C48A 1.286(19) 2_667
N48 C111 1.76(3) 2_667
C48A N48 1.286(19) 2_667
C48A C48A 1.3094 2_667
C48A C111 1.72(3) 2_667
N21 O7 1.102(15) .
N21 O5 1.108(13) .
N21 O6 1.169(16) .
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_4
O2 Cu2 O1 C20 148.4(7) . .
N4 Cu2 O1 C20 -12.0(7) . .
N5 Cu2 O1 C20 -95.3(10) . .
O2 Cu2 O1 Cu1 -89.9(3) . .
N4 Cu2 O1 Cu1 109.7(3) . .
N5 Cu2 O1 Cu1 26.4(9) . .
N9 Cu1 O1 C20 128.5(6) . .
N3 Cu1 O1 C20 -134.6(5) . .
N1 Cu1 O1 C20 32.1(5) . .
N2 Cu1 O1 C20 -51.5(6) . .
N9 Cu1 O1 Cu2 -5.4(3) . .
N3 Cu1 O1 Cu2 91.5(3) . .
N1 Cu1 O1 Cu2 -101.8(3) . .
N2 Cu1 O1 Cu2 174.6(3) . .
O3 Cu5 O4 C78 -145.4(6) . .
N14 Cu5 O4 C78 19.1(6) . .
N15 Cu5 O4 C78 97.5(13) . .
O3 Cu5 O4 Cu6 89.2(3) . .
N14 Cu5 O4 Cu6 -106.3(3) . .
N15 Cu5 O4 Cu6 -28.0(12) . .
N19 Cu6 O4 C78 -128.7(5) . .
N16 Cu6 O4 C78 134.6(5) . .
N18 Cu6 O4 C78 -32.5(5) . .
N17 Cu6 O4 C78 51.0(5) . .
N19 Cu6 O4 Cu5 6.8(3) . .
N16 Cu6 O4 Cu5 -89.9(3) . .
N18 Cu6 O4 Cu5 102.9(3) . .
N17 Cu6 O4 Cu5 -173.5(3) . .
S2 C92 N19 Cu6 -117(42) . .
N16 Cu6 N19 C92 -82(2) . .
N18 Cu6 N19 C92 85(2) . .
N17 Cu6 N19 C92 150(25) . .
O4 Cu6 N19 C92 176(2) . .
O3 Cu5 N15 C68 -19.5(9) . .
O4 Cu5 N15 C68 97.8(13) . .
N14 Cu5 N15 C68 177.5(9) . .
O3 Cu5 N15 C69 175.5(9) . .
O4 Cu5 N15 C69 -67.2(16) . .
N14 Cu5 N15 C69 12.5(9) . .
N20 Cu4 N11 C48 5.4(8) . .
N12 Cu4 N11 C48 154.8(10) . .
N13 Cu4 N11 C48 -168.2(8) . .
N20 Cu4 N11 C52 -175.8(6) . .
N12 Cu4 N11 C52 -26.5(14) . .
N13 Cu4 N11 C52 10.6(6) . .
N4 Cu2 O2 C31 -102.9(9) . .
O1 Cu2 O2 C31 143.6(7) . .
N5 Cu2 O2 C31 -18.1(7) . .
N4 Cu2 O2 Cu3 27.8(9) . .
O1 Cu2 O2 Cu3 -85.7(3) . .
N5 Cu2 O2 Cu3 112.7(3) . .
N10 Cu3 O2 C31 132.2(6) . .
N6 Cu3 O2 C31 -131.5(6) . .
N8 Cu3 O2 C31 35.5(6) . .
N7 Cu3 O2 C31 -48.2(6) . .
N10 Cu3 O2 Cu2 -7.2(3) . .
N6 Cu3 O2 Cu2 89.0(3) . .
N8 Cu3 O2 Cu2 -103.9(3) . .
N7 Cu3 O2 Cu2 172.4(3) . .
N11 Cu4 N20 C47 13(3) . .
N12 Cu4 N20 C47 -158(3) . .
N13 Cu4 N20 C47 109(4) . .
O11 Na1 O15 N23 162.3(6) . .
O14 Na1 O15 N23 50.6(6) 2_657 .
O10 Na1 O15 N23 -53.4(7) . .
O8 Na1 O15 N23 -93.1(6) . .
O14 Na1 O15 N23 -3.8(5) . .
N24 Na1 O15 N23 -73.2(6) . .
O13 Na1 O15 N23 117.1(6) . .
N25 Na1 O15 N23 137.7(7) . .
Na1 Na1 O15 N23 24.0(5) 2_657 .
O2 Cu2 N4 C21 -100.1(10) . .
O1 Cu2 N4 C21 14.0(8) . .
N5 Cu2 N4 C21 173.6(8) . .
O2 Cu2 N4 C22 74.0(10) . .
O1 Cu2 N4 C22 -171.9(6) . .
N5 Cu2 N4 C22 -12.4(6) . .
O11 Na1 O10 N24 91.0(7) . .
O14 Na1 O10 N24 -167.4(7) 2_657 .
O15 Na1 O10 N24 -46.9(8) . .
O8 Na1 O10 N24 7.3(5) . .
O14 Na1 O10 N24 -83.9(7) . .
N23 Na1 O10 N24 -69.1(7) . .
O13 Na1 O10 N24 150.4(7) . .
N25 Na1 O10 N24 118.4(8) . .
Na1 Na1 O10 N24 -123.7(7) 2_657 .
O4 Cu5 O3 C62 -145.2(6) . .
N14 Cu5 O3 C62 99.4(11) . .
N15 Cu5 O3 C62 20.1(7) . .
N9 Cu1 N3 C1 13.5(8) . .
N1 Cu1 N3 C1 158.8(10) . .
N2 Cu1 N3 C1 -167.0(8) . .
O1 Cu1 N3 C1 -78.3(7) . .
N9 Cu1 N3 C5 -168.5(6) . .
N1 Cu1 N3 C5 -23.2(15) . .
N2 Cu1 N3 C5 11.0(6) . .
O1 Cu1 N3 C5 99.7(6) . .
N9 Cu1 N1 C12 -12.0(8) . .
N3 Cu1 N1 C12 -157.4(10) . .
N2 Cu1 N1 C12 168.5(8) . .
O1 Cu1 N1 C12 79.0(7) . .
N9 Cu1 N1 C8 166.2(6) . .
N3 Cu1 N1 C8 20.9(14) . .
N2 Cu1 N1 C8 -13.3(6) . .
O1 Cu1 N1 C8 -102.7(6) . .
N6 Cu3 N10 C45 85(3) . .
N8 Cu3 N10 C45 -81(3) . .
N7 Cu3 N10 C45 17(11) . .
O2 Cu3 N10 C45 -175(3) . .
N3 Cu1 N9 C46 92(2) . .
N1 Cu1 N9 C46 -79(2) . .
N2 Cu1 N9 C46 8(43) . .
O1 Cu1 N9 C46 -170(2) . .
Cu5 O4 C78 C72 -8.6(11) . .
Cu6 O4 C78 C72 116.2(8) . .
Cu5 O4 C78 C77 175.5(5) . .
Cu6 O4 C78 C77 -59.7(8) . .
Cu1 N9 C46 S4 169(24) . .
C25 C24 N5 C23 -177.1(8) . .
C25 C24 N5 Cu2 -11.0(14) . .
O2 Cu2 N5 C24 18.8(8) . .
N4 Cu2 N5 C24 177.3(8) . .
O1 Cu2 N5 C24 -98.0(11) . .
O2 Cu2 N5 C23 -174.1(6) . .
N4 Cu2 N5 C23 -15.6(6) . .
O1 Cu2 N5 C23 69.1(10) . .
N19 Cu6 N16 C88 -11.0(7) . .
N18 Cu6 N16 C88 -146.4(9) . .
N17 Cu6 N16 C88 168.4(7) . .
O4 Cu6 N16 C88 79.6(7) . .
N19 Cu6 N16 C87 175.2(5) . .
N18 Cu6 N16 C87 39.9(12) . .
N17 Cu6 N16 C87 -5.3(5) . .
O4 Cu6 N16 C87 -94.1(5) . .
C20 C14 C15 C16 2.5(14) . .
C13 C14 C15 C16 -176.3(9) . .
C8 N1 C12 C11 -1.1(13) . .
Cu1 N1 C12 C11 177.1(7) . .
C42 C41 N8 C40 -2.7(16) . .
C42 C41 N8 Cu3 178.5(8) . .
N10 Cu3 N8 C41 -12.5(9) . .
N6 Cu3 N8 C41 -144.1(10) . .
N7 Cu3 N8 C41 169.8(9) . .
O2 Cu3 N8 C41 79.4(8) . .
N10 Cu3 N8 C40 168.5(7) . .
N6 Cu3 N8 C40 37.0(14) . .
N7 Cu3 N8 C40 -9.2(7) . .
O2 Cu3 N8 C40 -99.5(7) . .
N10 Cu3 N6 C38 16.7(9) . .
N8 Cu3 N6 C38 148.3(10) . .
N7 Cu3 N6 C38 -165.5(9) . .
O2 Cu3 N6 C38 -75.9(9) . .
N10 Cu3 N6 C34 -163.6(7) . .
N8 Cu3 N6 C34 -32.0(14) . .
N7 Cu3 N6 C34 14.2(7) . .
O2 Cu3 N6 C34 103.8(7) . .
C5 N3 C1 C2 0.5(13) . .
Cu1 N3 C1 C2 178.5(8) . .
N20 Cu4 N12 C55 173.2(6) . .
N11 Cu4 N12 C55 23.9(14) . .
N13 Cu4 N12 C55 -13.2(6) . .
N20 Cu4 N12 C59 -4.5(8) . .
N11 Cu4 N12 C59 -153.8(10) . .
N13 Cu4 N12 C59 169.1(8) . .
C22 N4 C21 C19 179.0(8) . .
Cu2 N4 C21 C19 -7.3(14) . .
O14 Na1 O11 N25 34.1(9) 2_657 .
O15 Na1 O11 N25 -88.4(8) . .
O10 Na1 O11 N25 123.2(8) . .
O8 Na1 O11 N25 176.7(8) . .
O14 Na1 O11 N25 -66.8(11) . .
N24 Na1 O11 N25 152.8(8) . .
N23 Na1 O11 N25 -79.2(9) . .
O13 Na1 O11 N25 -17.3(7) . .
Na1 Na1 O11 N25 2.2(11) 2_657 .
N19 Cu6 N18 C85 9.2(7) . .
N16 Cu6 N18 C85 144.6(9) . .
N17 Cu6 N18 C85 -170.2(7) . .
O4 Cu6 N18 C85 -80.3(7) . .
N19 Cu6 N18 C81 -165.5(6) . .
N16 Cu6 N18 C81 -30.1(12) . .
N17 Cu6 N18 C81 15.1(6) . .
O4 Cu6 N18 C81 105.0(5) . .
N4 C21 C19 C18 177.7(9) . .
N4 C21 C19 C20 -6.1(14) . .
N20 Cu4 N13 C60 2(3) . .
N11 Cu4 N13 C60 98.5(6) . .
N12 Cu4 N13 C60 -92.1(5) . .
N20 Cu4 N13 C53 -119(3) . .
N11 Cu4 N13 C53 -23.0(6) . .
N12 Cu4 N13 C53 146.4(6) . .
N20 Cu4 N13 C54 121(3) . .
N11 Cu4 N13 C54 -143.0(6) . .
N12 Cu4 N13 C54 26.4(5) . .
C87 C86 N17 C80 -153.4(7) . .
C87 C86 N17 C79 84.2(8) . .
C87 C86 N17 Cu6 -35.4(8) . .
C77 C79 N17 C86 -178.7(7) . .
C77 C79 N17 C80 58.7(9) . .
C77 C79 N17 Cu6 -61.1(8) . .
N19 Cu6 N17 C86 151(26) . .
N16 Cu6 N17 C86 23.2(5) . .
N18 Cu6 N17 C86 -144.0(5) . .
O4 Cu6 N17 C86 124.5(5) . .
N19 Cu6 N17 C80 -88(26) . .
N16 Cu6 N17 C80 143.9(6) . .
N18 Cu6 N17 C80 -23.3(5) . .
O4 Cu6 N17 C80 -114.8(5) . .
N19 Cu6 N17 C79 34(26) . .
N16 Cu6 N17 C79 -94.1(5) . .
N18 Cu6 N17 C79 98.6(5) . .
O4 Cu6 N17 C79 7.2(5) . .
N9 Cu1 N2 C6 59(42) . .
N3 Cu1 N2 C6 -25.5(6) . .
N1 Cu1 N2 C6 145.5(6) . .
O1 Cu1 N2 C6 -122.8(6) . .
N9 Cu1 N2 C7 -63(42) . .
N3 Cu1 N2 C7 -147.6(6) . .
N1 Cu1 N2 C7 23.5(5) . .
O1 Cu1 N2 C7 115.2(5) . .
N9 Cu1 N2 C13 176(100) . .
N3 Cu1 N2 C13 91.2(6) . .
N1 Cu1 N2 C13 -97.7(6) . .
O1 Cu1 N2 C13 -6.0(5) . .
C14 C15 C16 C18 3.2(13) . .
C14 C15 C16 C17 -174.8(9) . .
C30 C32 N7 C39 -56.6(11) . .
C30 C32 N7 C33 179.3(8) . .
C30 C32 N7 Cu3 62.9(9) . .
N10 Cu3 N7 C39 -79(9) . .
N6 Cu3 N7 C39 -148.4(7) . .
N8 Cu3 N7 C39 18.1(6) . .
O2 Cu3 N7 C39 111.8(6) . .
N10 Cu3 N7 C33 42(9) . .
N6 Cu3 N7 C33 -26.9(7) . .
N8 Cu3 N7 C33 139.6(7) . .
O2 Cu3 N7 C33 -126.8(7) . .
N10 Cu3 N7 C32 159(9) . .
N6 Cu3 N7 C32 90.5(7) . .
N8 Cu3 N7 C32 -103.0(7) . .
O2 Cu3 N7 C32 -9.4(6) . .
C15 C16 C18 C19 -4.1(13) . .
C17 C16 C18 C19 173.9(8) . .
C20 C19 C18 C16 -0.8(14) . .
C21 C19 C18 C16 175.4(8) . .
C81 N18 C85 C84 -0.8(13) . .
Cu6 N18 C85 C84 -175.2(7) . .
C72 C71 N14 C70 -179.5(9) . .
C72 C71 N14 Cu5 13.8(14) . .
O3 Cu5 N14 C71 93.8(12) . .
O4 Cu5 N14 C71 -21.7(8) . .
N15 Cu5 N14 C71 174.6(8) . .
O3 Cu5 N14 C70 -74.0(12) . .
O4 Cu5 N14 C70 170.5(7) . .
N15 Cu5 N14 C70 6.8(8) . .
O4 C78 C72 C73 176.7(8) . .
C77 C78 C72 C73 -7.5(12) . .
O4 C78 C72 C71 -7.2(13) . .
C77 C78 C72 C71 168.7(8) . .
N14 C71 C72 C78 4.4(14) . .
N14 C71 C72 C73 -179.4(9) . .
Cu2 O1 C20 C19 3.8(12) . .
Cu1 O1 C20 C19 -116.6(8) . .
Cu2 O1 C20 C14 -178.8(6) . .
Cu1 O1 C20 C14 60.8(8) . .
C18 C19 C20 O1 -176.1(8) . .
C21 C19 C20 O1 7.8(14) . .
C18 C19 C20 C14 6.5(12) . .
C21 C19 C20 C14 -169.6(8) . .
C15 C14 C20 O1 175.1(8) . .
C13 C14 C20 O1 -6.0(12) . .
C15 C14 C20 C19 -7.3(13) . .
C13 C14 C20 C19 171.6(8) . .
Cu3 N10 C45 S3 -155(19) . .
C69 N15 C68 C63 175.4(11) . .
Cu5 N15 C68 C63 11.1(14) . .
C38 N6 C34 C35 0.4(15) . .
Cu3 N6 C34 C35 -179.3(8) . .
C38 N6 C34 C33 -177.6(9) . .
Cu3 N6 C34 C33 2.6(11) . .
Na1 O11 N25 O12 -144.1(11) . .
Na1 O11 N25 O13 35.2(14) . .
O14 Na1 N25 O11 -146.8(9) 2_657 .
O15 Na1 N25 O11 95.4(9) . .
O10 Na1 N25 O11 -73.2(10) . .
O8 Na1 N25 O11 -4.0(10) . .
O14 Na1 N25 O11 138.7(8) . .
N24 Na1 N25 O11 -37.7(11) . .
N23 Na1 N25 O11 114.6(9) . .
O13 Na1 N25 O11 149.1(13) . .
Na1 Na1 N25 O11 -178.4(8) 2_657 .
O11 Na1 N25 O12 87(3) . .
O14 Na1 N25 O12 -60(3) 2_657 .
O15 Na1 N25 O12 -177(3) . .
O10 Na1 N25 O12 14(3) . .
O8 Na1 N25 O12 83(3) . .
O14 Na1 N25 O12 -134(3) . .
N24 Na1 N25 O12 49(3) . .
N23 Na1 N25 O12 -158(3) . .
O13 Na1 N25 O12 -124(4) . .
Na1 Na1 N25 O12 -91(3) 2_657 .
O11 Na1 N25 O13 -149.1(13) . .
O14 Na1 N25 O13 64.1(8) 2_657 .
O15 Na1 N25 O13 -53.8(9) . .
O10 Na1 N25 O13 137.6(7) . .
O8 Na1 N25 O13 -153.2(8) . .
O14 Na1 N25 O13 -10.4(11) . .
N24 Na1 N25 O13 173.1(7) . .
N23 Na1 N25 O13 -34.5(10) . .
Na1 Na1 N25 O13 32.5(9) 2_657 .
C55 N12 C59 C58 1.4(13) . .
Cu4 N12 C59 C58 178.9(7) . .
C35 C36 C37 C38 1.8(18) . .
C7 N2 C6 C5 150.8(8) . .
C13 N2 C6 C5 -83.2(8) . .
Cu1 N2 C6 C5 34.8(9) . .
N18 C85 C84 C83 2.5(14) . .
C56 C57 C58 C59 -1.3(14) . .
N12 C59 C58 C57 0.9(14) . .
C5 C4 C3 C2 -0.6(15) . .
C39 N7 C33 C34 153.0(8) . .
C32 N7 C33 C34 -84.0(10) . .
Cu3 N7 C33 C34 34.5(10) . .
N6 C34 C33 N7 -25.6(13) . .
C35 C34 C33 N7 156.4(10) . .
C33 N7 C39 C40 -142.0(9) . .
C32 N7 C39 C40 96.4(10) . .
Cu3 N7 C39 C40 -24.3(10) . .
N7 C32 C30 C29 107.5(11) . .
N7 C32 C30 C31 -71.5(12) . .
C81 C82 C83 C84 0.9(15) . .
C85 C84 C83 C82 -2.5(15) . .
C58 C57 C56 C55 -0.5(14) . .
C34 N6 C38 C37 1.7(15) . .
Cu3 N6 C38 C37 -178.6(8) . .
C36 C37 C38 N6 -2.8(17) . .
C41 N8 C40 C44 3.2(15) . .
Cu3 N8 C40 C44 -177.7(8) . .
C41 N8 C40 C39 178.4(9) . .
Cu3 N8 C40 C39 -2.6(12) . .
C43 C44 C40 N8 -2.7(18) . .
C43 C44 C40 C39 -177.4(13) . .
N7 C39 C40 N8 18.5(13) . .
N7 C39 C40 C44 -166.6(10) . .
O11 N25 O13 Na1 -27.8(11) . .
O12 N25 O13 Na1 151.5(12) . .
O11 Na1 O13 N25 16.5(8) . .
O14 Na1 O13 N25 -111.1(9) 2_657 .
O15 Na1 O13 N25 126.4(9) . .
O10 Na1 O13 N25 -67.0(11) . .
O8 Na1 O13 N25 44.3(12) . .
O14 Na1 O13 N25 172.1(8) . .
N24 Na1 O13 N25 -16.5(17) . .
N23 Na1 O13 N25 149.4(8) . .
Na1 Na1 O13 N25 -150.7(8) 2_657 .
C76 C74 C73 C72 3.6(13) . .
C75 C74 C73 C72 -179.4(9) . .
C78 C72 C73 C74 2.3(13) . .
C71 C72 C73 C74 -174.1(8) . .
C73 C74 C76 C77 -4.1(14) . .
C75 C74 C76 C77 178.9(9) . .
C53 N13 C60 C61 57.0(10) . .
C54 N13 C60 C61 -179.7(8) . .
Cu4 N13 C60 C61 -62.8(8) . .
C66 C61 C60 N13 -106.6(10) . .
C62 C61 C60 N13 75.4(10) . .
Cu4 N20 C47 S1 -121(24) . .
C52 N11 C48 C49 1.8(14) . .
Cu4 N11 C48 C49 -179.5(7) . .
C50 C49 C48 N11 -2.7(16) . .
C48 C49 C50 C51 1.3(16) . .
C49 C50 C51 C52 1.0(15) . .
C59 N12 C55 C56 -3.2(13) . .
Cu4 N12 C55 C56 179.0(7) . .
C59 N12 C55 C54 173.8(8) . .
Cu4 N12 C55 C54 -4.0(10) . .
C57 C56 C55 N12 2.8(14) . .
C57 C56 C55 C54 -174.0(9) . .
C40 C44 C43 C42 1(2) . .
C37 C36 C35 C34 0.1(17) . .
N6 C34 C35 C36 -1.3(16) . .
C33 C34 C35 C36 176.7(10) . .
C87 N16 C88 C89 -0.5(12) . .
Cu6 N16 C88 C89 -174.0(6) . .
C29 C27 C26 C25 0.1(17) . .
C28 C27 C26 C25 179.1(10) . .
C6 N2 C7 C8 -147.5(8) . .
C13 N2 C7 C8 88.7(9) . .
Cu1 N2 C7 C8 -30.8(8) . .
C48 N11 C52 C51 0.5(13) . .
Cu4 N11 C52 C51 -178.4(7) . .
C48 N11 C52 C53 -176.2(8) . .
Cu4 N11 C52 C53 4.9(10) . .
C50 C51 C52 N11 -1.9(14) . .
C50 C51 C52 C53 174.6(9) . .
C87 C91 C90 C89 1.4(13) . .
C90 C91 C87 N16 1.8(12) . .
C90 C91 C87 C86 -171.7(8) . .
C88 N16 C87 C91 -2.3(11) . .
Cu6 N16 C87 C91 172.0(6) . .
C88 N16 C87 C86 171.8(7) . .
Cu6 N16 C87 C86 -13.9(8) . .
N17 C86 C87 C91 -152.7(8) . .
N17 C86 C87 N16 33.3(9) . .
C26 C27 C29 C30 0.3(16) . .
C28 C27 C29 C30 -178.7(10) . .
C31 C30 C29 C27 1.6(16) . .
C32 C30 C29 C27 -177.3(10) . .
C9 C10 C11 C12 0.4(15) . .
N1 C12 C11 C10 -0.3(14) . .
C15 C14 C13 N2 107.0(10) . .
C20 C14 C13 N2 -71.8(11) . .
C6 N2 C13 C14 177.0(7) . .
C7 N2 C13 C14 -55.7(10) . .
Cu1 N2 C13 C14 61.2(8) . .
Na1 O15 N23 O16 -178.0(8) . .
Na1 O15 N23 O14 6.6(8) . .
O11 Na1 N23 O16 18(15) . .
O14 Na1 N23 O16 -97(15) 2_657 .
O15 Na1 N23 O16 39(15) . .
O10 Na1 N23 O16 177(100) . .
O8 Na1 N23 O16 127(15) . .
O14 Na1 N23 O16 -148(15) . .
N24 Na1 N23 O16 152(15) . .
O13 Na1 N23 O16 -24(15) . .
N25 Na1 N23 O16 -9(15) . .
Na1 Na1 N23 O16 -113(15) 2_657 .
O11 Na1 N23 O15 -21.2(7) . .
O14 Na1 N23 O15 -136.3(6) 2_657 .
O10 Na1 N23 O15 138.1(6) . .
O8 Na1 N23 O15 88.3(6) . .
O14 Na1 N23 O15 173.3(9) . .
N24 Na1 N23 O15 113.6(6) . .
O13 Na1 N23 O15 -62.4(6) . .
N25 Na1 N23 O15 -48.2(7) . .
Na1 Na1 N23 O15 -152.1(6) 2_657 .
O11 Na1 N23 O14 165.5(6) . .
O14 Na1 N23 O14 50.5(6) 2_657 .
O15 Na1 N23 O14 -173.3(9) . .
O10 Na1 N23 O14 -35.1(6) . .
O8 Na1 N23 O14 -85.0(5) . .
N24 Na1 N23 O14 -59.6(5) . .
O13 Na1 N23 O14 124.3(5) . .
N25 Na1 N23 O14 138.6(6) . .
Na1 Na1 N23 O14 34.6(4) 2_657 .
C85 N18 C81 C82 -0.9(12) . .
Cu6 N18 C81 C82 174.2(7) . .
C85 N18 C81 C80 -177.7(8) . .
Cu6 N18 C81 C80 -2.6(9) . .
C83 C82 C81 N18 0.8(13) . .
C83 C82 C81 C80 177.4(9) . .
C74 C76 C77 C78 -1.2(13) . .
C74 C76 C77 C79 177.8(8) . .
O4 C78 C77 C76 -176.8(7) . .
C72 C78 C77 C76 7.0(12) . .
O4 C78 C77 C79 4.2(11) . .
C72 C78 C77 C79 -172.1(8) . .
N17 C79 C77 C76 -107.8(9) . .
N17 C79 C77 C78 71.2(9) . .
N15 C68 C63 C64 -176.5(9) . .
N15 C68 C63 C62 3.8(15) . .
N16 C88 C89 C90 3.7(13) . .
C91 C90 C89 C88 -4.0(13) . .
C12 N1 C8 C9 2.5(12) . .
Cu1 N1 C8 C9 -175.9(7) . .
C12 N1 C8 C7 177.2(8) . .
Cu1 N1 C8 C7 -1.3(9) . .
N2 C7 C8 N1 22.6(11) . .
N2 C7 C8 C9 -163.0(9) . .
C1 N3 C5 C4 1.3(13) . .
Cu1 N3 C5 C4 -176.9(7) . .
C1 N3 C5 C6 -175.3(8) . .
Cu1 N3 C5 C6 6.5(10) . .
C3 C4 C5 N3 -1.3(14) . .
C3 C4 C5 C6 175.1(9) . .
N2 C6 C5 N3 -28.6(11) . .
N2 C6 C5 C4 154.9(9) . .
C86 N17 C80 C81 145.8(7) . .
C79 N17 C80 C81 -94.1(8) . .
Cu6 N17 C80 C81 27.6(8) . .
N18 C81 C80 N17 -17.4(11) . .
C82 C81 C80 N17 165.9(8) . .
O11 Na1 O8 N24 -125.6(6) . .
O14 Na1 O8 N24 0.0(7) 2_657 .
O15 Na1 O8 N24 133.9(5) . .
O10 Na1 O8 N24 -7.2(5) . .
O14 Na1 O8 N24 81.8(5) . .
N23 Na1 O8 N24 108.0(5) . .
O13 Na1 O8 N24 -146.6(7) . .
N25 Na1 O8 N24 -123.9(6) . .
Na1 Na1 O8 N24 50.3(6) 2_657 .
C60 N13 C54 C55 85.9(9) . .
C53 N13 C54 C55 -151.6(8) . .
Cu4 N13 C54 C55 -34.3(8) . .
N12 C55 C54 N13 26.8(11) . .
C56 C55 C54 N13 -156.2(8) . .
Cu5 O3 C62 C61 169.4(5) . .
Cu5 O3 C62 C63 -12.5(11) . .
C66 C61 C62 O3 -176.1(8) . .
C60 C61 C62 O3 2.0(11) . .
C66 C61 C62 C63 5.7(12) . .
C60 C61 C62 C63 -176.3(8) . .
C64 C63 C62 O3 177.1(8) . .
C68 C63 C62 O3 -3.2(14) . .
C64 C63 C62 C61 -4.7(12) . .
C68 C63 C62 C61 174.9(8) . .
C24 N5 C23 C22 -154.3(8) . .
Cu2 N5 C23 C22 38.0(8) . .
C21 N4 C22 C23 -149.5(9) . .
Cu2 N4 C22 C23 35.9(9) . .
N5 C23 C22 N4 -46.2(9) . .
C66 C65 C64 C63 1.5(15) . .
C67 C65 C64 C63 -177.4(10) . .
C68 C63 C64 C65 -178.5(9) . .
C62 C63 C64 C65 1.2(15) . .
C60 N13 C53 C52 -91.3(9) . .
C54 N13 C53 C52 147.1(8) . .
Cu4 N13 C53 C52 30.7(9) . .
N11 C52 C53 N13 -24.6(11) . .
C51 C52 C53 N13 158.8(8) . .
Na1 O10 N24 O9 171.4(8) . .
Na1 O10 N24 O8 -13.1(9) . .
Na1 O8 N24 O10 13.1(9) . .
Na1 O8 N24 O9 -171.4(8) . .
O11 Na1 N24 O10 -103.8(7) . .
O14 Na1 N24 O10 13.1(7) 2_657 .
O15 Na1 N24 O10 143.1(7) . .
O8 Na1 N24 O10 -166.9(9) . .
O14 Na1 N24 O10 95.4(7) . .
N23 Na1 N24 O10 117.9(7) . .
O13 Na1 N24 O10 -76.4(15) . .
N25 Na1 N24 O10 -87.1(9) . .
Na1 Na1 N24 O10 57.0(7) 2_657 .
O11 Na1 N24 O9 160(6) . .
O14 Na1 N24 O9 -83(7) 2_657 .
O15 Na1 N24 O9 47(7) . .
O10 Na1 N24 O9 -96(7) . .
O8 Na1 N24 O9 97(7) . .
O14 Na1 N24 O9 -1(7) . .
N23 Na1 N24 O9 22(7) . .
O13 Na1 N24 O9 -173(6) . .
N25 Na1 N24 O9 177(6) . .
Na1 Na1 N24 O9 -39(7) 2_657 .
O11 Na1 N24 O8 63.1(6) . .
O14 Na1 N24 O8 180.0(5) 2_657 .
O15 Na1 N24 O8 -50.0(6) . .
O10 Na1 N24 O8 166.9(9) . .
O14 Na1 N24 O8 -97.7(5) . .
N23 Na1 N24 O8 -75.2(5) . .
O13 Na1 N24 O8 90.5(13) . .
N25 Na1 N24 O8 79.7(7) . .
Na1 Na1 N24 O8 -136.1(5) 2_657 .
C62 C61 C66 C65 -3.1(14) . .
C60 C61 C66 C65 179.0(9) . .
C64 C65 C66 C61 -0.6(15) . .
C67 C65 C66 C61 178.3(9) . .
C11 C10 C9 C8 1.0(15) . .
N1 C8 C9 C10 -2.5(14) . .
C7 C8 C9 C10 -176.6(9) . .
C27 C26 C25 C31 -2.4(16) . .
C27 C26 C25 C24 175.9(10) . .
N5 C24 C25 C31 -4.3(15) . .
N5 C24 C25 C26 177.5(9) . .
N3 C1 C2 C3 -2.3(15) . .
C4 C3 C2 C1 2.3(15) . .
Cu2 O2 C31 C30 -171.1(7) . .
Cu3 O2 C31 C30 57.9(9) . .
Cu2 O2 C31 C25 9.8(13) . .
Cu3 O2 C31 C25 -121.2(8) . .
C29 C30 C31 O2 177.0(9) . .
C32 C30 C31 O2 -4.1(14) . .
C29 C30 C31 C25 -3.8(15) . .
C32 C30 C31 C25 175.2(9) . .
C26 C25 C31 O2 -176.8(9) . .
C24 C25 C31 O2 5.0(15) . .
C26 C25 C31 C30 4.0(13) . .
C24 C25 C31 C30 -174.1(9) . .
C71 N14 C70 C69 167.2(11) . .
Cu5 N14 C70 C69 -24.6(14) . .
C44 C43 C42 C41 -1(2) . .
N8 C41 C42 C43 1.4(19) . .
C68 N15 C69 C70 165.1(11) . .
Cu5 N15 C69 C70 -29.0(14) . .
N14 C70 C69 N15 33.9(16) . .
C108 N28 C104 C1A 37(100) . .
C110 N28 C104 C1A -134(100) . .
C108 N28 C104 N48 176.6(16) . .
C110 N28 C104 N48 6(2) . .
C108 N28 C104 C48A 176.3(13) . .
C110 N28 C104 C48A 6(2) . .
C108 N28 C104 C105 3(2) . .
C110 N28 C104 C105 -167.7(17) . .
C97 C96 C95 C94 1(3) . .
C1A C104 C105 C106 -3(3) . .
N48 C104 C105 C106 -176.0(18) . .
N28 C104 C105 C106 -2(3) . .
C48A C104 C105 C106 -175.9(15) . .
C95 C96 C97 N26 -1(4) . .
C95 C96 C97 C98 -173(2) . .
C96 C97 N26 C93 10(3) . .
C98 C97 N26 C93 -177.5(17) . .
C104 N28 C108 C1A -8(24) . .
C110 N28 C108 C1A 163(26) . .
C104 N28 C108 C107 -1(3) . .
C110 N28 C108 C107 170(2) . .
C102 N27 C98 C99 8(3) . .
C102 N27 C98 C97 -176.7(16) . .
C96 C97 C98 C99 -28(3) . .
N26 C97 C98 C99 160(2) . .
C96 C97 C98 N27 156.6(19) . .
N26 C97 C98 N27 -16(3) . .
N27 C98 C99 C100 -5(4) . .
C97 C98 C99 C100 -179.9(16) . .
C96 C95 C94 C93 -13(3) . .
C95 C94 C93 N26 23(3) . .
C97 N26 C93 C94 -21(3) . .
C48A C111 C110 N28 3(3) 2_667 .
N48 C111 C110 N28 3(3) 2_667 .
C48A C111 C110 C1A 2(2) 2_667 .
N48 C111 C110 C1A 3(3) 2_667 .
C108 N28 C110 C111 -174(2) . .
C104 N28 C110 C111 -4(3) . .
C108 N28 C110 C1A -157(37) . .
C104 N28 C110 C1A 13(34) . .
N28 C108 C107 C106 -1(4) . .
C1A C108 C107 C106 -1(3) . .
C98 N27 C102 C101 -7(3) . .
C100 C101 C102 N27 3(3) . .
C104 C105 C106 C107 0(3) . .
C108 C107 C106 C105 2(3) . .
C102 C101 C100 C99 0(3) . .
C98 C99 C100 C101 1(3) . .
O16 N23 O14 Na1 77.5(10) . 2_657
O15 N23 O14 Na1 -107.0(9) . 2_657
Na1 N23 O14 Na1 -100.8(6) . 2_657
O16 N23 O14 Na1 178.3(8) . .
O15 N23 O14 Na1 -6.2(8) . .
O11 Na1 O14 N23 -23.7(9) . .
O14 Na1 O14 N23 -130.2(6) 2_657 .
O15 Na1 O14 N23 3.7(5) . .
O10 Na1 O14 N23 147.7(5) . .
O8 Na1 O14 N23 96.0(5) . .
N24 Na1 O14 N23 122.0(5) . .
O13 Na1 O14 N23 -60.4(6) . .
N25 Na1 O14 N23 -55.7(7) . .
Na1 Na1 O14 N23 -130.2(6) 2_657 .
O11 Na1 O14 Na1 106.5(7) . 2_657
O14 Na1 O14 Na1 0.0 2_657 2_657
O15 Na1 O14 Na1 134.0(4) . 2_657
O10 Na1 O14 Na1 -82.1(3) . 2_657
O8 Na1 O14 Na1 -133.8(3) . 2_657
N24 Na1 O14 Na1 -107.8(3) . 2_657
N23 Na1 O14 Na1 130.2(6) . 2_657
O13 Na1 O14 Na1 69.8(3) . 2_657
N25 Na1 O14 Na1 74.5(5) . 2_657
N28 C108 C1A C104 172(25) . .
C107 C108 C1A C104 -2(2) . .
N28 C108 C1A C110 -16(25) . .
C107 C108 C1A C110 170.2(19) . .
N48 C104 C1A C108 176.8(15) . .
N28 C104 C1A C108 -143(100) . .
C48A C104 C1A C108 176.5(12) . .
C105 C104 C1A C108 3.6(18) . .
N48 C104 C1A C110 5.2(17) . .
N28 C104 C1A C110 46(100) . .
C48A C104 C1A C110 4.9(15) . .
C105 C104 C1A C110 -168.0(15) . .
C111 C110 C1A C108 -174.6(18) . .
N28 C110 C1A C108 22(35) . .
C111 C110 C1A C104 -4(2) . .
N28 C110 C1A C104 -167(35) . .
C1A C104 N48 N48 -7(3) . 2_667
N28 C104 N48 N48 -7(3) . 2_667
C48A C104 N48 N48 165(33) . 2_667
C105 C104 N48 N48 167(2) . 2_667
C1A C104 N48 C48A -6(2) . 2_667
N28 C104 N48 C48A -6(2) . 2_667
C48A C104 N48 C48A 165(32) . 2_667
C105 C104 N48 C48A 167.7(15) . 2_667
C1A C104 N48 C111 179.0(11) . 2_667
N28 C104 N48 C111 178.7(14) . 2_667
C48A C104 N48 C111 -10(29) . 2_667
C105 C104 N48 C111 -7(2) . 2_667
C1A C104 C48A N48 -5.7(15) . 2_667
N48 C104 C48A N48 -15(31) . 2_667
N28 C104 C48A N48 -6.0(17) . 2_667
C105 C104 C48A N48 167.9(14) . 2_667
C1A C104 C48A C48A -5.2(11) . 2_667
N48 C104 C48A C48A -14(30) . 2_667
N28 C104 C48A C48A -5.5(14) . 2_667
C105 C104 C48A C48A 168.4(10) . 2_667
C1A C104 C48A C111 178.8(10) . 2_667
N48 C104 C48A C111 170(30) . 2_667
N28 C104 C48A C111 178.5(13) . 2_667
C105 C104 C48A C111 -7.6(15) . 2_667
