#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304002.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_4304002
loop_
_publ_author_name
'Blanca R. Manzano'
'Félix A. Jalón'
'Isabel M. Ortiz'
'M. Laura Soriano'
'Felipe Gómez de la Torre'
'José Elguero'
'Miguel A. Maestro'
'Kurt Mereiter'
'Tim D. W. Claridge'
_publ_contact_author_address
;
 Blanca R. Manzano
 Departamento de Quimica Inorganica, Organica y Bioquimica,
 Facultad de Quimicas, Universidad de Castilla-La Mancha,
 Avda Camilo Jose Cela 10, E-13071 Ciudad Real, Spain
;
_publ_contact_author_email       Blanca.Manzano@uclm.es
_publ_contact_author_fax         +34-926/295318
_publ_contact_author_name        'Blanca R. Manzano'
_publ_contact_author_phone       +34-926/295300
_publ_section_title
;
Self-assembly of Ligands Designed for the Building of a New Type of [2 x
2] Metallic Grid. Anion Encapsulation and Diffusion NMR Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              413
_journal_page_last               428
_journal_paper_doi               10.1021/ic701117a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C56 H64 Cu4 N24, 4(C7 H7 O3 S)'
_chemical_formula_sum            'C84 H92 Cu4 N24 O12 S4'
_chemical_formula_weight         2012.22
_chemical_name_common            'complex 18 (R-173 - 1026fj)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4233(6)
_cell_length_b                   33.8902(15)
_cell_length_c                   22.0612(9)
_cell_measurement_reflns_used    8713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.37
_cell_volume                     9891.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119571
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS V2.10'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bipyramid
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         21477
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0557
_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)+(0.1014P)²+5.9983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                16615
_reflns_number_total             21477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701117a-file004_1.cif
_cod_data_source_block           complex18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.71037(3) 0.154330(10) 0.312263(14) 0.02650(9) Uani 1 1 d U . .
Cu2 Cu 0.54599(3) 0.071544(10) 0.304732(14) 0.02831(9) Uani 1 1 d U . .
Cu3 Cu 0.35799(3) 0.140037(14) 0.230561(19) 0.04590(12) Uani 1 1 d U . .
Cu4 Cu 0.51150(3) 0.225095(12) 0.274833(18) 0.04141(11) Uani 1 1 d U . .
N11 N 0.77435(18) 0.18486(7) 0.25263(10) 0.0294(5) Uani 1 1 d U . .
N12 N 0.7705(2) 0.16600(8) 0.19717(11) 0.0372(6) Uani 1 1 d U . .
N13 N 0.67224(17) 0.12122(7) 0.23691(10) 0.0268(5) Uani 1 1 d U . .
N14 N 0.61435(17) 0.08851(6) 0.23479(10) 0.0271(5) Uani 1 1 d U . .
N15 N 0.5368(2) 0.03353(7) 0.18797(11) 0.0353(6) Uani 1 1 d U . .
N16 N 0.5034(2) 0.02815(7) 0.24311(11) 0.0336(5) Uani 1 1 d U . .
C11 C 0.8500(3) 0.24363(9) 0.30444(14) 0.0381(7) Uani 1 1 d U . .
H11B H 0.8050 0.2368 0.3335 0.057 Uiso 1 1 calc R . .
H11C H 0.8374 0.2710 0.2908 0.057 Uiso 1 1 calc R . .
H11D H 0.9205 0.2408 0.3246 0.057 Uiso 1 1 calc R . .
C12 C 0.8301(2) 0.21675(9) 0.25034(13) 0.0330(6) Uani 1 1 d U . .
C13 C 0.8625(3) 0.21885(10) 0.19307(16) 0.0465(8) Uani 1 1 d U . .
H13A H 0.9026 0.2391 0.1797 0.056 Uiso 1 1 calc R . .
C14 C 0.8259(3) 0.18642(11) 0.16040(16) 0.0506(9) Uani 1 1 d U . .
C15 C 0.8416(5) 0.17398(15) 0.0982(2) 0.0856(18) Uani 1 1 d U . .
H15A H 0.8865 0.1928 0.0825 0.128 Uiso 1 1 calc R . .
H15B H 0.7764 0.1732 0.0704 0.128 Uiso 1 1 calc R . .
H15C H 0.8724 0.1477 0.1006 0.128 Uiso 1 1 calc R . .
C16 C 0.7133(3) 0.13138(9) 0.18871(14) 0.0367(7) Uani 1 1 d U . .
C17 C 0.6984(4) 0.10951(12) 0.13467(16) 0.0632(12) Uani 1 1 d U . .
H17A H 0.7286 0.1173 0.1006 0.076 Uiso 1 1 calc R . .
C18 C 0.6390(4) 0.07649(12) 0.13183(16) 0.0597(12) Uani 1 1 d U . .
H18A H 0.6264 0.0607 0.0958 0.072 Uiso 1 1 calc R . .
C19 C 0.5975(2) 0.06687(9) 0.18378(13) 0.0351(6) Uani 1 1 d U . .
C110 C 0.5235(3) 0.00015(11) 0.08309(15) 0.0527(9) Uani 1 1 d U . .
H11E H 0.4916 -0.0239 0.0642 0.079 Uiso 1 1 calc R . .
H11F H 0.5966 -0.0011 0.0836 0.079 Uiso 1 1 calc R . .
H11G H 0.4954 0.0232 0.0592 0.079 Uiso 1 1 calc R . .
C111 C 0.5035(3) 0.00363(9) 0.14706(14) 0.0406(7) Uani 1 1 d U . .
C112 C 0.4489(3) -0.02085(9) 0.17811(15) 0.0429(8) Uani 1 1 d U . .
H11A H 0.4156 -0.0444 0.1626 0.051 Uiso 1 1 calc R . .
C113 C 0.4505(3) -0.00512(9) 0.23672(14) 0.0376(7) Uani 1 1 d U . .
C114 C 0.4039(3) -0.02012(10) 0.28893(16) 0.0490(9) Uani 1 1 d U . .
H11H H 0.4128 -0.0006 0.3221 0.073 Uiso 1 1 calc R . .
H11I H 0.4367 -0.0449 0.3041 0.073 Uiso 1 1 calc R . .
H11J H 0.3316 -0.0248 0.2749 0.073 Uiso 1 1 calc R . .
N21 N 0.59555(18) 0.05568(7) 0.39197(10) 0.0290(5) Uani 1 1 d U . .
N22 N 0.53878(18) 0.07189(7) 0.43225(10) 0.0289(5) Uani 1 1 d U . .
N23 N 0.45338(17) 0.10409(7) 0.34815(10) 0.0275(5) Uani 1 1 d U . .
N24 N 0.3821(2) 0.12872(8) 0.32012(13) 0.0404(6) Uani 1 1 d U . .
N25 N 0.2452(3) 0.16922(14) 0.3167(2) 0.0958(18) Uani 1 1 d U . .
N26 N 0.2450(3) 0.17079(14) 0.25484(19) 0.0816(14) Uani 1 1 d U . .
C21 C 0.7186(3) 0.00222(12) 0.39307(18) 0.0529(9) Uani 1 1 d U . .
H21B H 0.7136 0.0099 0.3498 0.079 Uiso 1 1 calc R . .
H21C H 0.7000 -0.0256 0.3955 0.079 Uiso 1 1 calc R . .
H21D H 0.7881 0.0061 0.4144 0.079 Uiso 1 1 calc R . .
C22 C 0.6484(2) 0.02705(9) 0.42286(14) 0.0367(6) Uani 1 1 d U . .
C23 C 0.6263(3) 0.02430(10) 0.48265(14) 0.0410(7) Uani 1 1 d U . .
H23A H 0.6554 0.0063 0.5137 0.049 Uiso 1 1 calc R . .
C24 C 0.5554(2) 0.05224(9) 0.48783(13) 0.0342(6) Uani 1 1 d U . .
C25 C 0.5026(3) 0.06068(11) 0.54074(14) 0.0473(8) Uani 1 1 d U . .
H25A H 0.5219 0.0409 0.5729 0.071 Uiso 1 1 calc R . .
H25B H 0.4294 0.0598 0.5269 0.071 Uiso 1 1 calc R . .
H25C H 0.5220 0.0870 0.5572 0.071 Uiso 1 1 calc R . .
C26 C 0.4677(2) 0.10018(8) 0.40906(13) 0.0297(6) Uani 1 1 d U . .
C27 C 0.4172(3) 0.12371(10) 0.44593(16) 0.0476(8) Uani 1 1 d U . .
H27A H 0.4336 0.1228 0.4895 0.057 Uiso 1 1 calc R . .
C28 C 0.3434(4) 0.14800(12) 0.4169(2) 0.0684(13) Uani 1 1 d U . .
H28A H 0.3064 0.1645 0.4398 0.082 Uiso 1 1 calc R . .
C29 C 0.3234(3) 0.14806(12) 0.3528(2) 0.0624(12) Uani 1 1 d U . .
C210 C 0.1263(8) 0.1843(3) 0.3916(4) 0.231(7) Uani 1 1 d U . .
H21E H 0.1113 0.1575 0.4040 0.346 Uiso 1 1 calc R . .
H21F H 0.0667 0.2010 0.3910 0.346 Uiso 1 1 calc R . .
H21G H 0.1829 0.1950 0.4208 0.346 Uiso 1 1 calc R . .
C211 C 0.1542(6) 0.1832(3) 0.3282(4) 0.167(5) Uani 1 1 d U . .
C212 C 0.1030(7) 0.1966(4) 0.2744(4) 0.223(7) Uani 1 1 d U . .
H21A H 0.0400 0.2099 0.2687 0.268 Uiso 1 1 calc R . .
C213 C 0.1587(5) 0.1873(3) 0.2284(3) 0.133(3) Uani 1 1 d U . .
C214 C 0.1354(5) 0.1948(3) 0.1619(3) 0.155(4) Uani 1 1 d U . .
H21H H 0.1922 0.1861 0.1426 0.233 Uiso 1 1 calc R . .
H21I H 0.1239 0.2231 0.1546 0.233 Uiso 1 1 calc R . .
H21J H 0.0745 0.1801 0.1442 0.233 Uiso 1 1 calc R . .
N31 N 0.3403(2) 0.10238(10) 0.16064(13) 0.0511(7) Uani 1 1 d U . .
N32 N 0.3856(2) 0.11517(10) 0.11192(13) 0.0501(7) Uani 1 1 d U . .
N33 N 0.44755(18) 0.16559(8) 0.17686(12) 0.0368(6) Uani 1 1 d U . .
N34 N 0.50193(18) 0.19877(8) 0.19275(11) 0.0359(6) Uani 1 1 d U . .
N35 N 0.60388(19) 0.24999(9) 0.17347(12) 0.0395(6) Uani 1 1 d U . .
N36 N 0.5921(2) 0.26310(9) 0.23070(12) 0.0403(6) Uani 1 1 d U . .
C31 C 0.2304(3) 0.04910(15) 0.1836(2) 0.0714(13) Uani 1 1 d U . .
H31B H 0.2491 0.0594 0.2255 0.107 Uiso 1 1 calc R . .
H31C H 0.2446 0.0207 0.1835 0.107 Uiso 1 1 calc R . .
H31D H 0.1582 0.0536 0.1691 0.107 Uiso 1 1 calc R . .
C32 C 0.2906(3) 0.06982(13) 0.14189(19) 0.0556(9) Uani 1 1 d U . .
C33 C 0.3016(3) 0.06123(14) 0.0812(2) 0.0626(11) Uani 1 1 d U . .
H33A H 0.2734 0.0393 0.0574 0.075 Uiso 1 1 calc R . .
C34 C 0.3605(3) 0.09043(13) 0.06275(17) 0.0562(10) Uani 1 1 d U . .
C35 C 0.3913(4) 0.09568(14) 0.00120(18) 0.0711(13) Uani 1 1 d U . .
H35A H 0.3577 0.0757 -0.0273 0.107 Uiso 1 1 calc R . .
H35B H 0.4647 0.0927 0.0052 0.107 Uiso 1 1 calc R . .
H35C H 0.3717 0.1221 -0.0146 0.107 Uiso 1 1 calc R . .
C36 C 0.4442(3) 0.14955(12) 0.12150(15) 0.0462(8) Uani 1 1 d U . .
C37 C 0.4963(4) 0.16605(15) 0.07841(16) 0.0687(13) Uani 1 1 d U . .
H37A H 0.4939 0.1542 0.0391 0.082 Uiso 1 1 calc R . .
C38 C 0.5508(3) 0.19936(15) 0.09358(16) 0.0637(12) Uani 1 1 d U . .
H38A H 0.5870 0.2115 0.0651 0.076 Uiso 1 1 calc R . .
C39 C 0.5524(2) 0.21558(11) 0.15227(14) 0.0399(7) Uani 1 1 d U . .
C310 C 0.6922(3) 0.27214(13) 0.08474(16) 0.0535(9) Uani 1 1 d U . .
H31E H 0.7398 0.2932 0.0790 0.080 Uiso 1 1 calc R . .
H31F H 0.6317 0.2743 0.0531 0.080 Uiso 1 1 calc R . .
H31G H 0.7243 0.2464 0.0814 0.080 Uiso 1 1 calc R . .
C311 C 0.6633(2) 0.27595(11) 0.14665(15) 0.0433(8) Uani 1 1 d U . .
C312 C 0.6885(3) 0.30558(11) 0.18822(16) 0.0466(8) Uani 1 1 d U . .
H31A H 0.7293 0.3279 0.1836 0.056 Uiso 1 1 calc R . .
C313 C 0.6428(3) 0.29680(11) 0.23892(16) 0.0450(7) Uani 1 1 d U . .
C314 C 0.6452(3) 0.32002(13) 0.29649(19) 0.0581(9) Uani 1 1 d U . .
H31H H 0.6230 0.3033 0.3279 0.087 Uiso 1 1 calc R . .
H31I H 0.6000 0.3428 0.2882 0.087 Uiso 1 1 calc R . .
H31J H 0.7143 0.3292 0.3112 0.087 Uiso 1 1 calc R . .
N41 N 0.4092(3) 0.24790(12) 0.32121(18) 0.0782(13) Uani 1 1 d U . .
N42 N 0.4345(5) 0.24273(15) 0.38296(19) 0.120(2) Uani 1 1 d U . .
N43 N 0.5620(2) 0.20327(8) 0.36073(12) 0.0434(7) Uani 1 1 d U . .
N44 N 0.63637(18) 0.17640(7) 0.37438(10) 0.0279(5) Uani 1 1 d U . .
N45 N 0.74438(19) 0.13734(7) 0.43890(10) 0.0318(5) Uani 1 1 d U . .
N46 N 0.78860(18) 0.12988(8) 0.38797(11) 0.0335(5) Uani 1 1 d U . .
C41 C 0.2779(6) 0.2804(2) 0.2473(3) 0.140(4) Uani 1 1 d U . .
H41B H 0.3033 0.2636 0.2172 0.209 Uiso 1 1 calc R . .
H41C H 0.2970 0.3078 0.2414 0.209 Uiso 1 1 calc R . .
H41D H 0.2041 0.2783 0.2417 0.209 Uiso 1 1 calc R . .
C42 C 0.3216(6) 0.2676(2) 0.3093(3) 0.130(3) Uani 1 1 d U . .
C43 C 0.2805(6) 0.2723(2) 0.3622(3) 0.121(3) Uani 1 1 d U . .
H43A H 0.2185 0.2847 0.3662 0.146 Uiso 1 1 calc R . .
C44 C 0.3487(5) 0.25524(19) 0.4071(3) 0.102(2) Uani 1 1 d U . .
C45 C 0.3441(7) 0.2539(3) 0.4744(3) 0.149(4) Uani 1 1 d U . .
H45A H 0.2786 0.2639 0.4814 0.223 Uiso 1 1 calc R . .
H45B H 0.3983 0.2702 0.4969 0.223 Uiso 1 1 calc R . .
H45C H 0.3524 0.2266 0.4890 0.223 Uiso 1 1 calc R . .
C46 C 0.5191(4) 0.21882(12) 0.40492(19) 0.0695(14) Uani 1 1 d U . .
C47 C 0.5551(4) 0.21039(11) 0.46709(17) 0.0683(13) Uani 1 1 d U . .
H47A H 0.5265 0.2230 0.4986 0.082 Uiso 1 1 calc R . .
C48 C 0.6319(3) 0.18379(10) 0.48167(15) 0.0488(9) Uani 1 1 d U . .
H48A H 0.6586 0.1775 0.5232 0.059 Uiso 1 1 calc R . .
C49 C 0.6694(2) 0.16621(8) 0.43249(13) 0.0310(6) Uani 1 1 d U . .
C410 C 0.7493(3) 0.11114(11) 0.54769(14) 0.0474(8) Uani 1 1 d U . .
H41E H 0.7757 0.0873 0.5701 0.071 Uiso 1 1 calc R . .
H41F H 0.6752 0.1109 0.5416 0.071 Uiso 1 1 calc R . .
H41G H 0.7746 0.1346 0.5715 0.071 Uiso 1 1 calc R . .
C411 C 0.7831(2) 0.11215(10) 0.48673(14) 0.0384(7) Uani 1 1 d U . .
C412 C 0.8532(3) 0.08979(11) 0.46519(16) 0.0483(8) Uani 1 1 d U . .
H41A H 0.8939 0.0699 0.4875 0.058 Uiso 1 1 calc R . .
C413 C 0.8550(2) 0.10114(11) 0.40401(16) 0.0456(8) Uani 1 1 d U . .
C414 C 0.9158(3) 0.08561(15) 0.3585(2) 0.0677(12) Uani 1 1 d U . .
H41H H 0.8937 0.0983 0.3185 0.102 Uiso 1 1 calc R . .
H41I H 0.9062 0.0570 0.3543 0.102 Uiso 1 1 calc R . .
H41J H 0.9875 0.0914 0.3727 0.102 Uiso 1 1 calc R . .
S5 S 0.71002(7) 0.09447(3) -0.02421(4) 0.0484(2) Uani 1 1 d U . .
O51 O 0.6521(3) 0.12853(14) -0.01634(15) 0.1080(15) Uani 1 1 d U . .
O52 O 0.8059(2) 0.09425(10) 0.01493(12) 0.0681(8) Uani 1 1 d U . .
O53 O 0.6579(4) 0.05814(14) -0.01730(15) 0.1127(16) Uani 1 1 d U . .
C51 C 0.7341(2) 0.09557(10) -0.10080(14) 0.0391(7) Uani 1 1 d U . .
C52 C 0.6758(3) 0.11807(10) -0.14507(15) 0.0419(7) Uani 1 1 d U . .
H52A H 0.6223 0.1336 -0.1346 0.050 Uiso 1 1 calc R . .
C53 C 0.6948(3) 0.11815(11) -0.20491(16) 0.0473(8) Uani 1 1 d U . .
H53A H 0.6527 0.1332 -0.2353 0.057 Uiso 1 1 calc R . .
C54 C 0.7742(3) 0.09660(11) -0.22118(16) 0.0490(8) Uani 1 1 d U . .
C55 C 0.8315(3) 0.07349(13) -0.17600(18) 0.0616(11) Uani 1 1 d U . .
H55A H 0.8851 0.0580 -0.1864 0.074 Uiso 1 1 calc R . .
C56 C 0.8122(3) 0.07269(13) -0.11652(17) 0.0558(10) Uani 1 1 d U . .
H56A H 0.8519 0.0566 -0.0864 0.067 Uiso 1 1 calc R . .
C57 C 0.7945(4) 0.09771(14) -0.28609(18) 0.0683(12) Uani 1 1 d U . .
H57A H 0.7401 0.1121 -0.3121 0.102 Uiso 1 1 calc R . .
H57B H 0.7976 0.0707 -0.3015 0.102 Uiso 1 1 calc R . .
H57C H 0.8591 0.1110 -0.2869 0.102 Uiso 1 1 calc R . .
S6 S 0.48461(7) 0.17606(2) 0.61447(3) 0.03948(18) Uani 1 1 d U . .
O61 O 0.4963(3) 0.21784(7) 0.62436(12) 0.0606(7) Uani 1 1 d U . .
O62 O 0.5743(2) 0.15568(9) 0.60440(15) 0.0707(9) Uani 1 1 d U . .
O63 O 0.3992(2) 0.16723(10) 0.56643(11) 0.0646(8) Uani 1 1 d U . .
C61 C 0.4522(2) 0.15543(9) 0.68249(13) 0.0354(6) Uani 1 1 d U . .
C62 C 0.4671(3) 0.17625(10) 0.73690(14) 0.0412(7) Uani 1 1 d U . .
H62A H 0.4946 0.2021 0.7385 0.049 Uiso 1 1 calc R . .
C63 C 0.4417(3) 0.15908(11) 0.78937(15) 0.0513(9) Uani 1 1 d U . .
H63A H 0.4515 0.1736 0.8267 0.062 Uiso 1 1 calc R . .
C64 C 0.4029(3) 0.12169(12) 0.78866(16) 0.0514(9) Uani 1 1 d U . .
C65 C 0.3882(3) 0.10066(12) 0.73370(17) 0.0535(9) Uani 1 1 d U . .
H65A H 0.3613 0.0747 0.7324 0.064 Uiso 1 1 calc R . .
C66 C 0.4129(3) 0.11751(11) 0.68082(15) 0.0478(8) Uani 1 1 d U . .
H66A H 0.4029 0.1030 0.6434 0.057 Uiso 1 1 calc R . .
C67 C 0.3765(4) 0.10370(15) 0.8465(2) 0.0773(15) Uani 1 1 d U . .
H67A H 0.3913 0.1227 0.8804 0.116 Uiso 1 1 calc R . .
H67B H 0.4166 0.0797 0.8568 0.116 Uiso 1 1 calc R . .
H67C H 0.3044 0.0970 0.8399 0.116 Uiso 1 1 calc R . .
S7 S 0.29420(9) 0.21211(3) -0.02836(5) 0.0623(3) Uani 1 1 d U . .
O71 O 0.2706(3) 0.18606(10) 0.01997(17) 0.0880(11) Uani 1 1 d U . .
O72 O 0.2079(3) 0.22740(11) -0.06998(17) 0.0859(11) Uani 1 1 d U . .
O73 O 0.3686(3) 0.19550(9) -0.06083(14) 0.0693(8) Uani 1 1 d U . .
C71 C 0.3521(3) 0.25407(11) 0.01099(16) 0.0476(8) Uani 1 1 d U . .
C72 C 0.4072(3) 0.27975(11) -0.01934(16) 0.0478(8) Uani 1 1 d U . .
H72A H 0.4133 0.2748 -0.0610 0.057 Uiso 1 1 calc R . .
C73 C 0.4539(3) 0.31281(11) 0.01083(17) 0.0480(8) Uani 1 1 d U . .
H73A H 0.4918 0.3301 -0.0104 0.058 Uiso 1 1 calc R . .
C74 C 0.4455(3) 0.32064(10) 0.07132(16) 0.0444(7) Uani 1 1 d U . .
C75 C 0.3891(3) 0.29509(11) 0.10043(17) 0.0548(9) Uani 1 1 d U . .
H75A H 0.3815 0.3003 0.1417 0.066 Uiso 1 1 calc R . .
C76 C 0.3432(3) 0.26196(12) 0.07117(17) 0.0564(10) Uani 1 1 d U . .
H76A H 0.3056 0.2447 0.0926 0.068 Uiso 1 1 calc R . .
C77 C 0.4961(3) 0.35655(12) 0.1037(2) 0.0567(10) Uani 1 1 d U . .
H77A H 0.4928 0.3550 0.1476 0.085 Uiso 1 1 calc R . .
H77B H 0.4613 0.3804 0.0862 0.085 Uiso 1 1 calc R . .
H77C H 0.5669 0.3574 0.0981 0.085 Uiso 1 1 calc R . .
S8 S 0.21390(7) 0.05199(3) 0.40743(5) 0.0530(2) Uani 1 1 d U . .
O81 O 0.2151(3) 0.05588(9) 0.47353(15) 0.0688(8) Uani 1 1 d U . .
O82 O 0.1819(3) 0.08725(9) 0.37312(18) 0.0824(10) Uani 1 1 d U . .
O83 O 0.3070(2) 0.03550(10) 0.39529(14) 0.0648(7) Uani 1 1 d U . .
C81 C 0.1193(3) 0.01660(11) 0.38146(18) 0.0478(8) Uani 1 1 d U . .
C82 C 0.0901(3) 0.01004(14) 0.3186(2) 0.0611(10) Uani 1 1 d U . .
H82A H 0.1234 0.0236 0.2901 0.073 Uiso 1 1 calc R . .
C83 C 0.0140(3) -0.01581(15) 0.2977(2) 0.0667(11) Uani 1 1 d U . .
H83A H -0.0042 -0.0200 0.2546 0.080 Uiso 1 1 calc R . .
C84 C -0.0372(3) -0.03591(12) 0.3371(2) 0.0577(10) Uani 1 1 d U . .
C85 C -0.0086(3) -0.02937(12) 0.3995(2) 0.0596(10) Uani 1 1 d U . .
H85A H -0.0429 -0.0428 0.4276 0.072 Uiso 1 1 calc R . .
C86 C 0.0691(3) -0.00352(12) 0.42162(19) 0.0535(9) Uani 1 1 d U . .
H86A H 0.0880 0.0004 0.4647 0.064 Uiso 1 1 calc R . .
C87 C -0.1238(4) -0.06363(15) 0.3132(3) 0.0813(15) Uani 1 1 d U . .
H87A H -0.1445 -0.0778 0.3478 0.122 Uiso 1 1 calc R . .
H87B H -0.1017 -0.0826 0.2847 0.122 Uiso 1 1 calc R . .
H87C H -0.1810 -0.0484 0.2916 0.122 Uiso 1 1 calc 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'
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'
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
N44 Cu1 N11 126.14(10) . . ?
N44 Cu1 N46 80.30(10) . . ?
N11 Cu1 N46 123.15(10) . . ?
N44 Cu1 N13 134.66(10) . . ?
N11 Cu1 N13 79.61(9) . . ?
N46 Cu1 N13 119.15(10) . . ?
N21 Cu2 N14 134.05(10) . . ?
N21 Cu2 N16 117.54(10) . . ?
N14 Cu2 N16 78.76(9) . . ?
N21 Cu2 N23 79.74(9) . . ?
N14 Cu2 N23 127.28(9) . . ?
N16 Cu2 N23 126.17(10) . . ?
N24 Cu3 N31 128.85(12) . . ?
N24 Cu3 N26 80.60(13) . . ?
N31 Cu3 N26 123.40(18) . . ?
N24 Cu3 N33 130.80(11) . . ?
N31 Cu3 N33 79.89(12) . . ?
N26 Cu3 N33 119.36(13) . . ?
N41 Cu4 N34 133.59(16) . . ?
N41 Cu4 N36 117.84(14) . . ?
N34 Cu4 N36 78.89(11) . . ?
N41 Cu4 N43 79.29(13) . . ?
N34 Cu4 N43 129.68(10) . . ?
N36 Cu4 N43 123.64(12) . . ?
C12 N11 N12 106.4(2) . . ?
C12 N11 Cu1 140.0(2) . . ?
N12 N11 Cu1 113.15(17) . . ?
N11 N12 C14 110.4(2) . . ?
N11 N12 C16 116.6(2) . . ?
C14 N12 C16 133.1(3) . . ?
C16 N13 N14 120.1(2) . . ?
C16 N13 Cu1 116.06(19) . . ?
N14 N13 Cu1 123.69(17) . . ?
C19 N14 N13 119.8(2) . . ?
C19 N14 Cu2 117.24(18) . . ?
N13 N14 Cu2 122.92(17) . . ?
N16 N15 C111 111.3(2) . . ?
N16 N15 C19 116.3(2) . . ?
C111 N15 C19 132.4(2) . . ?
C113 N16 N15 105.5(2) . . ?
C113 N16 Cu2 140.9(2) . . ?
N15 N16 Cu2 113.66(17) . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11D 109.5 . . ?
H11B C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
N11 C12 C13 109.8(3) . . ?
N11 C12 C11 119.7(3) . . ?
C13 C12 C11 130.5(3) . . ?
C14 C13 C12 107.2(3) . . ?
C14 C13 H13A 126.4 . . ?
C12 C13 H13A 126.4 . . ?
C13 C14 N12 106.1(3) . . ?
C13 C14 C15 128.6(3) . . ?
N12 C14 C15 125.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N13 C16 C17 122.1(3) . . ?
N13 C16 N12 113.9(2) . . ?
C17 C16 N12 124.0(3) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 H17A 120.9 . . ?
C16 C17 H17A 120.9 . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 H18A 121.2 . . ?
C19 C18 H18A 121.2 . . ?
N14 C19 C18 122.1(3) . . ?
N14 C19 N15 113.9(2) . . ?
C18 C19 N15 124.0(3) . . ?
C111 C110 H11E 109.5 . . ?
C111 C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C111 C110 H11G 109.5 . . ?
H11E C110 H11G 109.5 . . ?
H11F C110 H11G 109.5 . . ?
C112 C111 N15 105.1(3) . . ?
C112 C111 C110 128.8(3) . . ?
N15 C111 C110 126.1(3) . . ?
C111 C112 C113 107.9(3) . . ?
C111 C112 H11A 126.1 . . ?
C113 C112 H11A 126.1 . . ?
N16 C113 C112 110.3(3) . . ?
N16 C113 C114 119.7(3) . . ?
C112 C113 C114 130.0(3) . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C22 N21 N22 105.5(2) . . ?
C22 N21 Cu2 139.1(2) . . ?
N22 N21 Cu2 112.50(17) . . ?
N21 N22 C24 110.9(2) . . ?
N21 N22 C26 117.3(2) . . ?
C24 N22 C26 131.2(2) . . ?
C26 N23 N24 119.9(2) . . ?
C26 N23 Cu2 115.38(18) . . ?
N24 N23 Cu2 124.75(18) . . ?
C29 N24 N23 120.0(3) . . ?
C29 N24 Cu3 115.7(2) . . ?
N23 N24 Cu3 124.31(19) . . ?
N26 N25 C211 108.7(4) . . ?
N26 N25 C29 117.5(3) . . ?
C211 N25 C29 132.5(4) . . ?
C213 N26 N25 107.9(4) . . ?
C213 N26 Cu3 138.7(4) . . ?
N25 N26 Cu3 112.1(2) . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21D 109.5 . . ?
H21B C21 H21D 109.5 . . ?
H21C C21 H21D 109.5 . . ?
N21 C22 C23 110.7(3) . . ?
N21 C22 C21 120.6(3) . . ?
C23 C22 C21 128.7(3) . . ?
C24 C23 C22 107.2(3) . . ?
C24 C23 H23A 126.4 . . ?
C22 C23 H23A 126.4 . . ?
C23 C24 N22 105.7(3) . . ?
C23 C24 C25 129.1(3) . . ?
N22 C24 C25 125.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N23 C26 N22 114.4(2) . . ?
N23 C26 C27 122.0(3) . . ?
N22 C26 C27 123.5(3) . . ?
C28 C27 C26 117.2(3) . . ?
C28 C27 H27A 121.4 . . ?
C26 C27 H27A 121.4 . . ?
C27 C28 C29 118.6(3) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
N24 C29 C28 121.3(3) . . ?
N24 C29 N25 113.6(4) . . ?
C28 C29 N25 125.0(3) . . ?
C211 C210 H21E 109.5 . . ?
C211 C210 H21F 109.5 . . ?
H21E C210 H21F 109.5 . . ?
C211 C210 H21G 109.5 . . ?
H21E C210 H21G 109.5 . . ?
H21F C210 H21G 109.5 . . ?
C212 C211 N25 106.8(5) . . ?
C212 C211 C210 129.9(5) . . ?
N25 C211 C210 123.2(6) . . ?
C211 C212 C213 108.1(5) . . ?
C211 C212 H21A 125.9 . . ?
C213 C212 H21A 125.9 . . ?
N26 C213 C212 108.1(6) . . ?
N26 C213 C214 122.1(5) . . ?
C212 C213 C214 129.7(5) . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
C32 N31 N32 106.4(3) . . ?
C32 N31 Cu3 140.3(3) . . ?
N32 N31 Cu3 113.0(2) . . ?
C34 N32 N31 110.0(3) . . ?
C34 N32 C36 133.3(3) . . ?
N31 N32 C36 116.7(3) . . ?
C36 N33 N34 120.7(3) . . ?
C36 N33 Cu3 115.6(2) . . ?
N34 N33 Cu3 123.5(2) . . ?
C39 N34 N33 119.5(3) . . ?
C39 N34 Cu4 116.9(2) . . ?
N33 N34 Cu4 123.59(18) . . ?
N36 N35 C311 110.6(3) . . ?
N36 N35 C39 116.8(2) . . ?
C311 N35 C39 132.5(3) . . ?
C313 N36 N35 105.6(3) . . ?
C313 N36 Cu4 141.5(2) . . ?
N35 N36 Cu4 112.9(2) . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31D 109.5 . . ?
H31B C31 H31D 109.5 . . ?
H31C C31 H31D 109.5 . . ?
N31 C32 C33 110.1(3) . . ?
N31 C32 C31 119.8(4) . . ?
C33 C32 C31 130.1(4) . . ?
C34 C33 C32 107.0(4) . . ?
C34 C33 H33A 126.5 . . ?
C32 C33 H33A 126.5 . . ?
N32 C34 C33 106.5(4) . . ?
N32 C34 C35 125.4(3) . . ?
C33 C34 C35 128.1(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N33 C36 C37 121.4(3) . . ?
N33 C36 N32 114.2(3) . . ?
C37 C36 N32 124.5(3) . . ?
C38 C37 C36 118.6(4) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 H38A 120.7 . . ?
C39 C38 H38A 120.7 . . ?
N34 C39 N35 114.2(3) . . ?
N34 C39 C38 121.3(3) . . ?
N35 C39 C38 124.5(3) . . ?
C311 C310 H31E 109.5 . . ?
C311 C310 H31F 109.5 . . ?
H31E C310 H31F 109.5 . . ?
C311 C310 H31G 109.5 . . ?
H31E C310 H31G 109.5 . . ?
H31F C310 H31G 109.5 . . ?
C312 C311 N35 106.0(3) . . ?
C312 C311 C310 127.4(3) . . ?
N35 C311 C310 126.6(3) . . ?
C311 C312 C313 106.8(3) . . ?
C311 C312 H31A 126.6 . . ?
C313 C312 H31A 126.6 . . ?
N36 C313 C312 111.0(3) . . ?
N36 C313 C314 120.6(3) . . ?
C312 C313 C314 128.4(4) . . ?
C313 C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C313 C314 H31J 109.5 . . ?
H31H C314 H31J 109.5 . . ?
H31I C314 H31J 109.5 . . ?
C42 N41 N42 108.8(4) . . ?
C42 N41 Cu4 138.4(4) . . ?
N42 N41 Cu4 112.7(3) . . ?
N41 N42 C44 105.0(4) . . ?
N41 N42 C46 117.9(3) . . ?
C44 N42 C46 134.6(4) . . ?
C46 N43 N44 120.2(3) . . ?
C46 N43 Cu4 115.0(2) . . ?
N44 N43 Cu4 124.76(18) . . ?
C49 N44 N43 120.3(2) . . ?
C49 N44 Cu1 116.54(19) . . ?
N43 N44 Cu1 122.86(18) . . ?
N46 N45 C411 110.4(2) . . ?
N46 N45 C49 116.7(2) . . ?
C411 N45 C49 132.9(3) . . ?
C413 N46 N45 106.2(2) . . ?
C413 N46 Cu1 139.7(2) . . ?
N45 N46 Cu1 111.55(17) . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41D 109.5 . . ?
H41B C41 H41D 109.5 . . ?
H41C C41 H41D 109.5 . . ?
N41 C42 C43 110.8(5) . . ?
N41 C42 C41 122.1(4) . . ?
C43 C42 C41 127.0(5) . . ?
C44 C43 C42 104.4(5) . . ?
C44 C43 H43A 127.8 . . ?
C42 C43 H43A 127.8 . . ?
C43 C44 N42 110.2(5) . . ?
C43 C44 C45 126.9(5) . . ?
N42 C44 C45 122.5(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N43 C46 C47 121.2(4) . . ?
N43 C46 N42 113.6(4) . . ?
C47 C46 N42 125.1(3) . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 H47A 120.5 . . ?
C46 C47 H47A 120.5 . . ?
C47 C48 C49 116.9(3) . . ?
C47 C48 H48A 121.5 . . ?
C49 C48 H48A 121.5 . . ?
N44 C49 N45 113.4(2) . . ?
N44 C49 C48 122.0(3) . . ?
N45 C49 C48 124.5(3) . . ?
C411 C410 H41E 109.5 . . ?
C411 C410 H41F 109.5 . . ?
H41E C410 H41F 109.5 . . ?
C411 C410 H41G 109.5 . . ?
H41E C410 H41G 109.5 . . ?
H41F C410 H41G 109.5 . . ?
C412 C411 N45 105.7(3) . . ?
C412 C411 C410 129.7(3) . . ?
N45 C411 C410 124.6(3) . . ?
C411 C412 C413 108.0(3) . . ?
C411 C412 H41A 126.0 . . ?
C413 C412 H41A 126.0 . . ?
N46 C413 C412 109.6(3) . . ?
N46 C413 C414 119.9(3) . . ?
C412 C413 C414 130.5(3) . . ?
C413 C414 H41H 109.5 . . ?
C413 C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
C413 C414 H41J 109.5 . . ?
H41H C414 H41J 109.5 . . ?
H41I C414 H41J 109.5 . . ?
O51 S5 O52 112.8(2) . . ?
O51 S5 O53 113.4(3) . . ?
O52 S5 O53 109.7(3) . . ?
O51 S5 C51 106.95(18) . . ?
O52 S5 C51 106.62(16) . . ?
O53 S5 C51 106.84(18) . . ?
C52 C51 C56 119.6(3) . . ?
C52 C51 S5 121.0(3) . . ?
C56 C51 S5 119.4(3) . . ?
C51 C52 C53 120.2(3) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C54 121.2(3) . . ?
C52 C53 H53A 119.4 . . ?
C54 C53 H53A 119.4 . . ?
C53 C54 C55 117.8(3) . . ?
C53 C54 C57 120.3(4) . . ?
C55 C54 C57 121.9(4) . . ?
C56 C55 C54 121.4(4) . . ?
C56 C55 H55A 119.3 . . ?
C54 C55 H55A 119.3 . . ?
C55 C56 C51 119.7(4) . . ?
C55 C56 H56A 120.1 . . ?
C51 C56 H56A 120.1 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O61 S6 O62 115.1(2) . . ?
O61 S6 O63 111.45(19) . . ?
O62 S6 O63 111.5(2) . . ?
O61 S6 C61 107.20(15) . . ?
O62 S6 C61 105.84(15) . . ?
O63 S6 C61 105.02(16) . . ?
C62 C61 C66 119.8(3) . . ?
C62 C61 S6 121.0(3) . . ?
C66 C61 S6 119.3(2) . . ?
C61 C62 C63 119.4(3) . . ?
C61 C62 H62A 120.3 . . ?
C63 C62 H62A 120.3 . . ?
C64 C63 C62 121.7(3) . . ?
C64 C63 H63A 119.2 . . ?
C62 C63 H63A 119.2 . . ?
C63 C64 C65 118.8(3) . . ?
C63 C64 C67 120.5(4) . . ?
C65 C64 C67 120.7(4) . . ?
C66 C65 C64 120.2(4) . . ?
C66 C65 H65A 119.9 . . ?
C64 C65 H65A 119.9 . . ?
C61 C66 C65 120.1(3) . . ?
C61 C66 H66A 119.9 . . ?
C65 C66 H66A 119.9 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O73 S7 O72 111.9(2) . . ?
O73 S7 O71 112.4(2) . . ?
O72 S7 O71 115.5(2) . . ?
O73 S7 C71 105.88(19) . . ?
O72 S7 C71 105.1(2) . . ?
O71 S7 C71 104.97(19) . . ?
C76 C71 C72 118.9(3) . . ?
C76 C71 S7 121.6(3) . . ?
C72 C71 S7 119.5(3) . . ?
C71 C72 C73 120.5(3) . . ?
C71 C72 H72A 119.8 . . ?
C73 C72 H72A 119.8 . . ?
C74 C73 C72 120.7(3) . . ?
C74 C73 H73A 119.7 . . ?
C72 C73 H73A 119.7 . . ?
C75 C74 C73 118.0(3) . . ?
C75 C74 C77 121.6(3) . . ?
C73 C74 C77 120.4(3) . . ?
C74 C75 C76 121.8(3) . . ?
C74 C75 H75A 119.1 . . ?
C76 C75 H75A 119.1 . . ?
C71 C76 C75 120.1(4) . . ?
C71 C76 H76A 120.0 . . ?
C75 C76 H76A 120.0 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O83 S8 O82 114.7(2) . . ?
O83 S8 O81 111.00(19) . . ?
O82 S8 O81 113.7(2) . . ?
O83 S8 C81 106.00(18) . . ?
O82 S8 C81 104.93(18) . . ?
O81 S8 C81 105.69(18) . . ?
C86 C81 C82 118.4(4) . . ?
C86 C81 S8 121.9(3) . . ?
C82 C81 S8 119.7(3) . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82A 119.8 . . ?
C81 C82 H82A 119.8 . . ?
C82 C83 C84 121.9(4) . . ?
C82 C83 H83A 119.0 . . ?
C84 C83 H83A 119.0 . . ?
C83 C84 C85 117.8(4) . . ?
C83 C84 C87 121.4(5) . . ?
C85 C84 C87 120.8(4) . . ?
C84 C85 C86 121.2(4) . . ?
C84 C85 H85A 119.4 . . ?
C86 C85 H85A 119.4 . . ?
C81 C86 C85 120.3(4) . . ?
C81 C86 H86A 119.8 . . ?
C85 C86 H86A 119.8 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
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 N44 1.971(2) . ?
Cu1 N11 1.980(2) . ?
Cu1 N46 1.996(2) . ?
Cu1 N13 1.999(2) . ?
Cu2 N21 2.001(2) . ?
Cu2 N14 2.008(2) . ?
Cu2 N16 2.018(2) . ?
Cu2 N23 2.020(2) . ?
Cu3 N24 1.985(3) . ?
Cu3 N31 1.985(4) . ?
Cu3 N26 1.987(3) . ?
Cu3 N33 2.020(2) . ?
Cu4 N41 2.001(3) . ?
Cu4 N34 2.003(3) . ?
Cu4 N36 2.033(3) . ?
Cu4 N43 2.041(3) . ?
N11 C12 1.320(4) . ?
N11 N12 1.374(3) . ?
N12 C14 1.376(4) . ?
N12 C16 1.397(4) . ?
N13 C16 1.324(4) . ?
N13 N14 1.350(3) . ?
N14 C19 1.330(4) . ?
N15 N16 1.377(3) . ?
N15 C111 1.380(4) . ?
N15 C19 1.405(4) . ?
N16 C113 1.328(4) . ?
C11 C12 1.489(4) . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C12 C13 1.406(4) . ?
C13 C14 1.360(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.485(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.389(4) . ?
C17 C18 1.370(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.395(4) . ?
C18 H18A 0.9500 . ?
C110 C111 1.485(4) . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 H11G 0.9800 . ?
C111 C112 1.366(4) . ?
C112 C113 1.395(4) . ?
C112 H11A 0.9500 . ?
C113 C114 1.490(4) . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
N21 C22 1.321(4) . ?
N21 N22 1.379(3) . ?
N22 C24 1.380(4) . ?
N22 C26 1.388(4) . ?
N23 C26 1.332(4) . ?
N23 N24 1.339(3) . ?
N24 C29 1.327(4) . ?
N25 N26 1.366(5) . ?
N25 C211 1.374(6) . ?
N25 C29 1.403(5) . ?
N26 C213 1.330(6) . ?
C21 C22 1.495(5) . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C22 C23 1.403(4) . ?
C23 C24 1.362(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.491(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.394(4) . ?
C27 C28 1.362(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.394(6) . ?
C28 H28A 0.9500 . ?
C210 C211 1.506(8) . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?
C210 H21G 0.9800 . ?
C211 C212 1.346(10) . ?
C212 C213 1.392(8) . ?
C212 H21A 0.9500 . ?
C213 C214 1.469(9) . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
N31 C32 1.319(5) . ?
N31 N32 1.390(4) . ?
N32 C34 1.367(5) . ?
N32 C36 1.402(5) . ?
N33 C36 1.330(5) . ?
N33 N34 1.354(4) . ?
N34 C39 1.336(4) . ?
N35 N36 1.372(4) . ?
N35 C311 1.385(4) . ?
N35 C39 1.396(5) . ?
N36 C313 1.326(5) . ?
C31 C32 1.498(5) . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C32 C33 1.402(6) . ?
C33 C34 1.371(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.495(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.390(5) . ?
C37 C38 1.356(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.403(5) . ?
C38 H38A 0.9500 . ?
C310 C311 1.488(5) . ?
C310 H31E 0.9800 . ?
C310 H31F 0.9800 . ?
C310 H31G 0.9800 . ?
C311 C312 1.363(5) . ?
C312 C313 1.395(5) . ?
C312 H31A 0.9500 . ?
C313 C314 1.490(5) . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
N41 C42 1.340(6) . ?
N41 N42 1.358(6) . ?
N42 C44 1.413(6) . ?
N42 C46 1.413(6) . ?
N43 C46 1.323(4) . ?
N43 N44 1.347(3) . ?
N44 C49 1.329(4) . ?
N45 N46 1.380(3) . ?
N45 C411 1.388(4) . ?
N45 C49 1.394(4) . ?
N46 C413 1.328(4) . ?
C41 C42 1.460(8) . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H41D 0.9800 . ?
C42 C43 1.381(7) . ?
C43 C44 1.360(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.498(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.404(6) . ?
C47 C48 1.366(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.404(4) . ?
C48 H48A 0.9500 . ?
C410 C411 1.491(4) . ?
C410 H41E 0.9800 . ?
C410 H41F 0.9800 . ?
C410 H41G 0.9800 . ?
C411 C412 1.354(5) . ?
C412 C413 1.408(5) . ?
C412 H41A 0.9500 . ?
C413 C414 1.493(5) . ?
C414 H41H 0.9800 . ?
C414 H41I 0.9800 . ?
C414 H41J 0.9800 . ?
S5 O51 1.419(4) . ?
S5 O52 1.424(3) . ?
S5 O53 1.437(4) . ?
S5 C51 1.774(3) . ?
C51 C52 1.375(5) . ?
C51 C56 1.394(5) . ?
C52 C53 1.386(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.388(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.393(6) . ?
C54 C57 1.503(5) . ?
C55 C56 1.381(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
S6 O61 1.437(3) . ?
S6 O62 1.438(3) . ?
S6 O63 1.455(3) . ?
S6 C61 1.775(3) . ?
C61 C62 1.377(4) . ?
C61 C66 1.387(5) . ?
C62 C63 1.389(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.369(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.391(5) . ?
C64 C67 1.509(5) . ?
C65 C66 1.388(5) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
S7 O73 1.439(3) . ?
S7 O72 1.447(4) . ?
S7 O71 1.460(4) . ?
S7 C71 1.775(4) . ?
C71 C76 1.379(5) . ?
C71 C72 1.385(5) . ?
C72 C73 1.396(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.384(5) . ?
C73 H73A 0.9500 . ?
C74 C75 1.378(5) . ?
C74 C77 1.512(5) . ?
C75 C76 1.387(5) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
S8 O83 1.434(3) . ?
S8 O82 1.441(3) . ?
S8 O81 1.462(3) . ?
S8 C81 1.771(4) . ?
C81 C86 1.380(5) . ?
C81 C82 1.394(6) . ?
C82 C83 1.366(6) . ?
C82 H82A 0.9500 . ?
C83 C84 1.376(6) . ?
C83 H83A 0.9500 . ?
C84 C85 1.382(6) . ?
C84 C87 1.518(6) . ?
C85 C86 1.387(6) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
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
N44 Cu1 N11 C12 43.0(4) . . . . ?
N46 Cu1 N11 C12 -60.1(4) . . . . ?
N13 Cu1 N11 C12 -178.3(3) . . . . ?
N44 Cu1 N11 N12 -146.13(19) . . . . ?
N46 Cu1 N11 N12 110.7(2) . . . . ?
N13 Cu1 N11 N12 -7.5(2) . . . . ?
C12 N11 N12 C14 0.7(4) . . . . ?
Cu1 N11 N12 C14 -173.2(2) . . . . ?
C12 N11 N12 C16 -179.0(3) . . . . ?
Cu1 N11 N12 C16 7.2(3) . . . . ?
N44 Cu1 N13 C16 138.5(2) . . . . ?
N11 Cu1 N13 C16 7.1(2) . . . . ?
N46 Cu1 N13 C16 -115.2(2) . . . . ?
N44 Cu1 N13 N14 -46.3(3) . . . . ?
N11 Cu1 N13 N14 -177.7(2) . . . . ?
N46 Cu1 N13 N14 60.0(2) . . . . ?
C16 N13 N14 C19 -1.1(4) . . . . ?
Cu1 N13 N14 C19 -176.0(2) . . . . ?
C16 N13 N14 Cu2 -178.4(2) . . . . ?
Cu1 N13 N14 Cu2 6.6(3) . . . . ?
N21 Cu2 N14 C19 121.0(2) . . . . ?
N16 Cu2 N14 C19 3.4(2) . . . . ?
N23 Cu2 N14 C19 -123.9(2) . . . . ?
N21 Cu2 N14 N13 -61.7(3) . . . . ?
N16 Cu2 N14 N13 -179.3(2) . . . . ?
N23 Cu2 N14 N13 53.5(2) . . . . ?
C111 N15 N16 C113 0.6(4) . . . . ?
C19 N15 N16 C113 -178.6(3) . . . . ?
C111 N15 N16 Cu2 -178.5(2) . . . . ?
C19 N15 N16 Cu2 2.4(3) . . . . ?
N21 Cu2 N16 C113 44.4(4) . . . . ?
N14 Cu2 N16 C113 178.5(4) . . . . ?
N23 Cu2 N16 C113 -53.2(4) . . . . ?
N21 Cu2 N16 N15 -137.1(2) . . . . ?
N14 Cu2 N16 N15 -3.0(2) . . . . ?
N23 Cu2 N16 N15 125.3(2) . . . . ?
N12 N11 C12 C13 0.3(4) . . . . ?
Cu1 N11 C12 C13 171.5(3) . . . . ?
N12 N11 C12 C11 -179.3(3) . . . . ?
Cu1 N11 C12 C11 -8.1(5) . . . . ?
N11 C12 C13 C14 -1.1(4) . . . . ?
C11 C12 C13 C14 178.4(4) . . . . ?
C12 C13 C14 N12 1.5(5) . . . . ?
C12 C13 C14 C15 -177.6(5) . . . . ?
N11 N12 C14 C13 -1.4(4) . . . . ?
C16 N12 C14 C13 178.2(4) . . . . ?
N11 N12 C14 C15 177.7(5) . . . . ?
C16 N12 C14 C15 -2.7(7) . . . . ?
N14 N13 C16 C17 0.6(5) . . . . ?
Cu1 N13 C16 C17 175.9(3) . . . . ?
N14 N13 C16 N12 179.5(3) . . . . ?
Cu1 N13 C16 N12 -5.2(4) . . . . ?
N11 N12 C16 N13 -1.4(4) . . . . ?
C14 N12 C16 N13 179.1(4) . . . . ?
N11 N12 C16 C17 177.5(4) . . . . ?
C14 N12 C16 C17 -2.1(7) . . . . ?
N13 C16 C17 C18 0.1(7) . . . . ?
N12 C16 C17 C18 -178.7(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
N13 N14 C19 C18 0.9(5) . . . . ?
Cu2 N14 C19 C18 178.3(3) . . . . ?
N13 N14 C19 N15 179.5(3) . . . . ?
Cu2 N14 C19 N15 -3.0(4) . . . . ?
C17 C18 C19 N14 -0.2(7) . . . . ?
C17 C18 C19 N15 -178.7(4) . . . . ?
N16 N15 C19 N14 0.3(4) . . . . ?
C111 N15 C19 N14 -178.6(3) . . . . ?
N16 N15 C19 C18 179.0(4) . . . . ?
C111 N15 C19 C18 0.0(6) . . . . ?
N16 N15 C111 C112 -0.4(4) . . . . ?
C19 N15 C111 C112 178.6(4) . . . . ?
N16 N15 C111 C110 179.0(3) . . . . ?
C19 N15 C111 C110 -2.1(6) . . . . ?
N15 C111 C112 C113 0.1(4) . . . . ?
C110 C111 C112 C113 -179.3(4) . . . . ?
N15 N16 C113 C112 -0.5(4) . . . . ?
Cu2 N16 C113 C112 178.1(3) . . . . ?
N15 N16 C113 C114 179.3(3) . . . . ?
Cu2 N16 C113 C114 -2.2(6) . . . . ?
C111 C112 C113 N16 0.3(4) . . . . ?
C111 C112 C113 C114 -179.4(4) . . . . ?
N14 Cu2 N21 C22 -65.6(4) . . . . ?
N16 Cu2 N21 C22 35.8(3) . . . . ?
N23 Cu2 N21 C22 161.4(3) . . . . ?
N14 Cu2 N21 N22 137.46(17) . . . . ?
N16 Cu2 N21 N22 -121.09(18) . . . . ?
N23 Cu2 N21 N22 4.50(17) . . . . ?
C22 N21 N22 C24 -1.5(3) . . . . ?
Cu2 N21 N22 C24 163.01(18) . . . . ?
C22 N21 N22 C26 -173.3(3) . . . . ?
Cu2 N21 N22 C26 -8.8(3) . . . . ?
N21 Cu2 N23 C26 0.2(2) . . . . ?
N14 Cu2 N23 C26 -138.39(19) . . . . ?
N16 Cu2 N23 C26 116.9(2) . . . . ?
N21 Cu2 N23 N24 179.4(2) . . . . ?
N14 Cu2 N23 N24 40.8(3) . . . . ?
N16 Cu2 N23 N24 -63.9(3) . . . . ?
C26 N23 N24 C29 -2.5(5) . . . . ?
Cu2 N23 N24 C29 178.3(3) . . . . ?
C26 N23 N24 Cu3 176.0(2) . . . . ?
Cu2 N23 N24 Cu3 -3.1(3) . . . . ?
N31 Cu3 N24 C29 -131.4(3) . . . . ?
N26 Cu3 N24 C29 -5.7(3) . . . . ?
N33 Cu3 N24 C29 115.2(3) . . . . ?
N31 Cu3 N24 N23 50.0(3) . . . . ?
N26 Cu3 N24 N23 175.7(3) . . . . ?
N33 Cu3 N24 N23 -63.4(3) . . . . ?
C211 N25 N26 C213 3.3(9) . . . . ?
C29 N25 N26 C213 171.7(6) . . . . ?
C211 N25 N26 Cu3 -166.6(6) . . . . ?
C29 N25 N26 Cu3 1.8(7) . . . . ?
N24 Cu3 N26 C213 -163.3(8) . . . . ?
N31 Cu3 N26 C213 -32.6(8) . . . . ?
N33 Cu3 N26 C213 64.8(8) . . . . ?
N24 Cu3 N26 N25 1.9(4) . . . . ?
N31 Cu3 N26 N25 132.7(4) . . . . ?
N33 Cu3 N26 N25 -129.9(4) . . . . ?
N22 N21 C22 C23 0.3(3) . . . . ?
Cu2 N21 C22 C23 -157.6(2) . . . . ?
N22 N21 C22 C21 179.2(3) . . . . ?
Cu2 N21 C22 C21 21.2(5) . . . . ?
N21 C22 C23 C24 1.0(4) . . . . ?
C21 C22 C23 C24 -177.7(3) . . . . ?
C22 C23 C24 N22 -1.9(3) . . . . ?
C22 C23 C24 C25 177.1(3) . . . . ?
N21 N22 C24 C23 2.2(3) . . . . ?
C26 N22 C24 C23 172.4(3) . . . . ?
N21 N22 C24 C25 -176.8(3) . . . . ?
C26 N22 C24 C25 -6.5(5) . . . . ?
N24 N23 C26 N22 175.9(2) . . . . ?
Cu2 N23 C26 N22 -4.9(3) . . . . ?
N24 N23 C26 C27 -6.1(4) . . . . ?
Cu2 N23 C26 C27 173.1(2) . . . . ?
N21 N22 C26 N23 9.1(4) . . . . ?
C24 N22 C26 N23 -160.6(3) . . . . ?
N21 N22 C26 C27 -168.9(3) . . . . ?
C24 N22 C26 C27 21.4(5) . . . . ?
N23 C26 C27 C28 7.4(5) . . . . ?
N22 C26 C27 C28 -174.7(3) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
N23 N24 C29 C28 9.7(6) . . . . ?
Cu3 N24 C29 C28 -169.0(3) . . . . ?
N23 N24 C29 N25 -173.2(4) . . . . ?
Cu3 N24 C29 N25 8.1(5) . . . . ?
C27 C28 C29 N24 -8.1(7) . . . . ?
C27 C28 C29 N25 175.1(5) . . . . ?
N26 N25 C29 N24 -6.5(7) . . . . ?
C211 N25 C29 N24 158.5(9) . . . . ?
N26 N25 C29 C28 170.5(5) . . . . ?
C211 N25 C29 C28 -24.5(12) . . . . ?
N26 N25 C211 C212 -5.5(12) . . . . ?
C29 N25 C211 C212 -171.5(9) . . . . ?
N26 N25 C211 C210 177.5(10) . . . . ?
C29 N25 C211 C210 11.6(17) . . . . ?
N25 C211 C212 C213 5.6(15) . . . . ?
C210 C211 C212 C213 -177.8(12) . . . . ?
N25 N26 C213 C212 0.2(11) . . . . ?
Cu3 N26 C213 C212 165.9(7) . . . . ?
N25 N26 C213 C214 177.9(8) . . . . ?
Cu3 N26 C213 C214 -16.5(14) . . . . ?
C211 C212 C213 N26 -3.7(14) . . . . ?
C211 C212 C213 C214 178.9(11) . . . . ?
N24 Cu3 N31 C32 46.5(5) . . . . ?
N26 Cu3 N31 C32 -59.8(4) . . . . ?
N33 Cu3 N31 C32 -178.4(4) . . . . ?
N24 Cu3 N31 N32 -142.1(2) . . . . ?
N26 Cu3 N31 N32 111.6(2) . . . . ?
N33 Cu3 N31 N32 -7.0(2) . . . . ?
C32 N31 N32 C34 1.5(4) . . . . ?
Cu3 N31 N32 C34 -172.8(3) . . . . ?
C32 N31 N32 C36 -179.3(3) . . . . ?
Cu3 N31 N32 C36 6.4(4) . . . . ?
N24 Cu3 N33 C36 140.5(2) . . . . ?
N31 Cu3 N33 C36 7.1(2) . . . . ?
N26 Cu3 N33 C36 -115.7(3) . . . . ?
N24 Cu3 N33 N34 -44.7(3) . . . . ?
N31 Cu3 N33 N34 -178.2(2) . . . . ?
N26 Cu3 N33 N34 59.0(3) . . . . ?
C36 N33 N34 C39 0.2(4) . . . . ?
Cu3 N33 N34 C39 -174.3(2) . . . . ?
C36 N33 N34 Cu4 179.9(2) . . . . ?
Cu3 N33 N34 Cu4 5.4(3) . . . . ?
N41 Cu4 N34 C39 121.2(2) . . . . ?
N36 Cu4 N34 C39 3.1(2) . . . . ?
N43 Cu4 N34 C39 -121.7(2) . . . . ?
N41 Cu4 N34 N33 -58.5(3) . . . . ?
N36 Cu4 N34 N33 -176.6(2) . . . . ?
N43 Cu4 N34 N33 58.6(3) . . . . ?
C311 N35 N36 C313 0.5(3) . . . . ?
C39 N35 N36 C313 -176.6(3) . . . . ?
C311 N35 N36 Cu4 -177.1(2) . . . . ?
C39 N35 N36 Cu4 5.8(3) . . . . ?
N41 Cu4 N36 C313 45.3(4) . . . . ?
N34 Cu4 N36 C313 179.0(4) . . . . ?
N43 Cu4 N36 C313 -50.4(4) . . . . ?
N41 Cu4 N36 N35 -138.4(2) . . . . ?
N34 Cu4 N36 N35 -4.70(19) . . . . ?
N43 Cu4 N36 N35 125.91(19) . . . . ?
N32 N31 C32 C33 -0.7(4) . . . . ?
Cu3 N31 C32 C33 171.1(3) . . . . ?
N32 N31 C32 C31 -178.2(3) . . . . ?
Cu3 N31 C32 C31 -6.5(6) . . . . ?
N31 C32 C33 C34 -0.4(5) . . . . ?
C31 C32 C33 C34 176.8(4) . . . . ?
N31 N32 C34 C33 -1.7(5) . . . . ?
C36 N32 C34 C33 179.3(4) . . . . ?
N31 N32 C34 C35 177.2(4) . . . . ?
C36 N32 C34 C35 -1.8(7) . . . . ?
C32 C33 C34 N32 1.3(5) . . . . ?
C32 C33 C34 C35 -177.6(4) . . . . ?
N34 N33 C36 C37 0.3(5) . . . . ?
Cu3 N33 C36 C37 175.2(3) . . . . ?
N34 N33 C36 N32 179.5(3) . . . . ?
Cu3 N33 C36 N32 -5.6(4) . . . . ?
C34 N32 C36 N33 178.4(4) . . . . ?
N31 N32 C36 N33 -0.6(5) . . . . ?
C34 N32 C36 C37 -2.4(7) . . . . ?
N31 N32 C36 C37 178.6(4) . . . . ?
N33 C36 C37 C38 -0.6(7) . . . . ?
N32 C36 C37 C38 -179.7(4) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
N33 N34 C39 N35 178.8(2) . . . . ?
Cu4 N34 C39 N35 -0.9(3) . . . . ?
N33 N34 C39 C38 -0.5(5) . . . . ?
Cu4 N34 C39 C38 179.8(3) . . . . ?
N36 N35 C39 N34 -3.3(4) . . . . ?
C311 N35 C39 N34 -179.6(3) . . . . ?
N36 N35 C39 C38 175.9(3) . . . . ?
C311 N35 C39 C38 -0.3(6) . . . . ?
C37 C38 C39 N34 0.2(6) . . . . ?
C37 C38 C39 N35 -179.0(4) . . . . ?
N36 N35 C311 C312 0.0(4) . . . . ?
C39 N35 C311 C312 176.4(3) . . . . ?
N36 N35 C311 C310 -179.4(3) . . . . ?
C39 N35 C311 C310 -3.0(6) . . . . ?
N35 C311 C312 C313 -0.5(4) . . . . ?
C310 C311 C312 C313 179.0(3) . . . . ?
N35 N36 C313 C312 -0.8(4) . . . . ?
Cu4 N36 C313 C312 175.7(3) . . . . ?
N35 N36 C313 C314 179.0(3) . . . . ?
Cu4 N36 C313 C314 -4.5(6) . . . . ?
C311 C312 C313 N36 0.8(4) . . . . ?
C311 C312 C313 C314 -178.9(4) . . . . ?
N34 Cu4 N41 C42 -35.6(8) . . . . ?
N36 Cu4 N41 C42 66.1(8) . . . . ?
N43 Cu4 N41 C42 -171.4(8) . . . . ?
N34 Cu4 N41 N42 145.4(4) . . . . ?
N36 Cu4 N41 N42 -113.0(4) . . . . ?
N43 Cu4 N41 N42 9.5(4) . . . . ?
C42 N41 N42 C44 8.8(8) . . . . ?
Cu4 N41 N42 C44 -171.9(4) . . . . ?
C42 N41 N42 C46 173.3(6) . . . . ?
Cu4 N41 N42 C46 -7.4(7) . . . . ?
N41 Cu4 N43 C46 -11.1(4) . . . . ?
N34 Cu4 N43 C46 -150.1(3) . . . . ?
N36 Cu4 N43 C46 105.4(3) . . . . ?
N41 Cu4 N43 N44 171.9(3) . . . . ?
N34 Cu4 N43 N44 32.9(3) . . . . ?
N36 Cu4 N43 N44 -71.7(3) . . . . ?
C46 N43 N44 C49 -2.1(5) . . . . ?
Cu4 N43 N44 C49 174.8(2) . . . . ?
C46 N43 N44 Cu1 -175.9(3) . . . . ?
Cu4 N43 N44 Cu1 1.0(4) . . . . ?
N11 Cu1 N44 C49 -123.8(2) . . . . ?
N46 Cu1 N44 C49 0.5(2) . . . . ?
N13 Cu1 N44 C49 122.2(2) . . . . ?
N11 Cu1 N44 N43 50.3(3) . . . . ?
N46 Cu1 N44 N43 174.5(2) . . . . ?
N13 Cu1 N44 N43 -63.8(3) . . . . ?
C411 N45 N46 C413 -1.1(3) . . . . ?
C49 N45 N46 C413 -178.6(3) . . . . ?
C411 N45 N46 Cu1 164.39(19) . . . . ?
C49 N45 N46 Cu1 -13.0(3) . . . . ?
N44 Cu1 N46 C413 165.0(4) . . . . ?
N11 Cu1 N46 C413 -68.0(4) . . . . ?
N13 Cu1 N46 C413 28.8(4) . . . . ?
N44 Cu1 N46 N45 6.71(19) . . . . ?
N11 Cu1 N46 N45 133.80(18) . . . . ?
N13 Cu1 N46 N45 -129.44(18) . . . . ?
N42 N41 C42 C43 -6.6(10) . . . . ?
Cu4 N41 C42 C43 174.3(6) . . . . ?
N42 N41 C42 C41 175.3(8) . . . . ?
Cu4 N41 C42 C41 -3.8(14) . . . . ?
N41 C42 C43 C44 1.3(11) . . . . ?
C41 C42 C43 C44 179.3(9) . . . . ?
C42 C43 C44 N42 4.3(10) . . . . ?
C42 C43 C44 C45 176.6(9) . . . . ?
N41 N42 C44 C43 -8.2(9) . . . . ?
C46 N42 C44 C43 -168.8(8) . . . . ?
N41 N42 C44 C45 179.1(7) . . . . ?
C46 N42 C44 C45 18.5(13) . . . . ?
N44 N43 C46 C47 5.4(7) . . . . ?
Cu4 N43 C46 C47 -171.8(4) . . . . ?
N44 N43 C46 N42 -172.6(4) . . . . ?
Cu4 N43 C46 N42 10.2(6) . . . . ?
N41 N42 C46 N43 -1.9(8) . . . . ?
C44 N42 C46 N43 156.9(8) . . . . ?
N41 N42 C46 C47 -179.8(5) . . . . ?
C44 N42 C46 C47 -21.1(12) . . . . ?
N43 C46 C47 C48 -4.0(8) . . . . ?
N42 C46 C47 C48 173.8(5) . . . . ?
C46 C47 C48 C49 -0.5(6) . . . . ?
N43 N44 C49 N45 178.3(3) . . . . ?
Cu1 N44 C49 N45 -7.5(3) . . . . ?
N43 N44 C49 C48 -2.5(4) . . . . ?
Cu1 N44 C49 C48 171.6(2) . . . . ?
N46 N45 C49 N44 13.7(4) . . . . ?
C411 N45 C49 N44 -163.0(3) . . . . ?
N46 N45 C49 C48 -165.5(3) . . . . ?
C411 N45 C49 C48 17.8(5) . . . . ?
C47 C48 C49 N44 3.7(5) . . . . ?
C47 C48 C49 N45 -177.2(3) . . . . ?
N46 N45 C411 C412 1.4(3) . . . . ?
C49 N45 C411 C412 178.2(3) . . . . ?
N46 N45 C411 C410 -177.6(3) . . . . ?
C49 N45 C411 C410 -0.7(5) . . . . ?
N45 C411 C412 C413 -1.0(4) . . . . ?
C410 C411 C412 C413 177.8(3) . . . . ?
N45 N46 C413 C412 0.5(4) . . . . ?
Cu1 N46 C413 C412 -158.5(3) . . . . ?
N45 N46 C413 C414 179.4(3) . . . . ?
Cu1 N46 C413 C414 20.4(6) . . . . ?
C411 C412 C413 N46 0.4(4) . . . . ?
C411 C412 C413 C414 -178.4(4) . . . . ?
O51 S5 C51 C52 -19.6(4) . . . . ?
O52 S5 C51 C52 -140.6(3) . . . . ?
O53 S5 C51 C52 102.1(4) . . . . ?
O51 S5 C51 C56 161.6(4) . . . . ?
O52 S5 C51 C56 40.6(4) . . . . ?
O53 S5 C51 C56 -76.7(4) . . . . ?
C56 C51 C52 C53 -0.3(5) . . . . ?
S5 C51 C52 C53 -179.1(3) . . . . ?
C51 C52 C53 C54 -1.8(6) . . . . ?
C52 C53 C54 C55 2.7(6) . . . . ?
C52 C53 C54 C57 -178.9(4) . . . . ?
C53 C54 C55 C56 -1.6(7) . . . . ?
C57 C54 C55 C56 -180.0(4) . . . . ?
C54 C55 C56 C51 -0.4(7) . . . . ?
C52 C51 C56 C55 1.4(6) . . . . ?
S5 C51 C56 C55 -179.8(3) . . . . ?
O61 S6 C61 C62 -16.6(3) . . . . ?
O62 S6 C61 C62 106.8(3) . . . . ?
O63 S6 C61 C62 -135.2(3) . . . . ?
O61 S6 C61 C66 164.6(3) . . . . ?
O62 S6 C61 C66 -72.1(3) . . . . ?
O63 S6 C61 C66 46.0(3) . . . . ?
C66 C61 C62 C63 -0.6(5) . . . . ?
S6 C61 C62 C63 -179.4(3) . . . . ?
C61 C62 C63 C64 0.6(5) . . . . ?
C62 C63 C64 C65 -0.3(6) . . . . ?
C62 C63 C64 C67 179.7(4) . . . . ?
C63 C64 C65 C66 0.1(6) . . . . ?
C67 C64 C65 C66 -179.9(4) . . . . ?
C62 C61 C66 C65 0.4(5) . . . . ?
S6 C61 C66 C65 179.2(3) . . . . ?
C64 C65 C66 C61 -0.1(6) . . . . ?
O73 S7 C71 C76 -136.3(4) . . . . ?
O72 S7 C71 C76 105.2(4) . . . . ?
O71 S7 C71 C76 -17.1(4) . . . . ?
O73 S7 C71 C72 44.0(4) . . . . ?
O72 S7 C71 C72 -74.5(4) . . . . ?
O71 S7 C71 C72 163.2(3) . . . . ?
C76 C71 C72 C73 0.7(6) . . . . ?
S7 C71 C72 C73 -179.6(3) . . . . ?
C71 C72 C73 C74 -0.4(6) . . . . ?
C72 C73 C74 C75 -0.5(5) . . . . ?
C72 C73 C74 C77 -179.9(3) . . . . ?
C73 C74 C75 C76 1.2(6) . . . . ?
C77 C74 C75 C76 -179.5(4) . . . . ?
C72 C71 C76 C75 -0.1(6) . . . . ?
S7 C71 C76 C75 -179.8(3) . . . . ?
C74 C75 C76 C71 -0.9(7) . . . . ?
O83 S8 C81 C86 112.8(3) . . . . ?
O82 S8 C81 C86 -125.5(3) . . . . ?
O81 S8 C81 C86 -5.1(3) . . . . ?
O83 S8 C81 C82 -70.6(3) . . . . ?
O82 S8 C81 C82 51.1(4) . . . . ?
O81 S8 C81 C82 171.5(3) . . . . ?
C86 C81 C82 C83 -0.2(6) . . . . ?
S8 C81 C82 C83 -177.0(3) . . . . ?
C81 C82 C83 C84 0.7(7) . . . . ?
C82 C83 C84 C85 -0.5(6) . . . . ?
C82 C83 C84 C87 178.1(4) . . . . ?
C83 C84 C85 C86 -0.2(6) . . . . ?
C87 C84 C85 C86 -178.7(4) . . . . ?
C82 C81 C86 C85 -0.4(5) . . . . ?
S8 C81 C86 C85 176.3(3) . . . . ?
C84 C85 C86 C81 0.6(6) . . . . ?
