#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:20:34 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/91/4349119.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_4349119
loop_
_publ_author_name
'Ahmed, Basil M.'
'Hartman, Christian K.'
'Mezei, Gellert'
_publ_section_title
;
 Sulfate-Incarcerating Nanojars: Solution and Solid-State Studies, Sulfate
 Extraction from Water, and Anion Exchange with Carbonate.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10666
_journal_page_last               10679
_journal_paper_doi               10.1021/acs.inorgchem.6b01909
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C127 H204 Cu29 N60 O37 S'
_chemical_formula_weight         5038.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 112.7050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.0011(5)
_cell_length_b                   31.0554(6)
_cell_length_c                   23.9147(5)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.19
_cell_volume                     18499.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            186003
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.455
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             10156
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         23332
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+115.2298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16060
_reflns_number_total             23332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01909_si_001.cif
_cod_data_source_block           Cu29SO4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4349119
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54180(2) 0.20308(2) 0.06863(3) 0.02597(12) Uani 1 1 d . . . . .
Cu2 Cu 0.49221(2) 0.11136(2) 0.10122(3) 0.02526(12) Uani 1 1 d . . . . .
Cu3 Cu 0.41080(2) 0.08166(2) 0.16470(3) 0.02907(13) Uani 1 1 d . . . . .
Cu4 Cu 0.33015(2) 0.13985(2) 0.21323(3) 0.02421(12) Uani 1 1 d . . . . .
Cu5 Cu 0.31035(2) 0.24131(2) 0.24363(3) 0.02695(12) Uani 1 1 d . . . . .
Cu6 Cu 0.5000 0.00148(2) 0.2500 0.02881(18) Uani 1 2 d S T P . .
Cu7 Cu 0.40901(2) 0.02980(2) 0.30369(3) 0.02765(13) Uani 1 1 d . . . . .
Cu8 Cu 0.37146(2) 0.10366(2) 0.38621(3) 0.02418(12) Uani 1 1 d . . . . .
Cu9 Cu 0.32144(2) 0.20105(2) 0.39169(2) 0.02273(11) Uani 1 1 d . . . . .
Cu10 Cu 0.31699(2) 0.30530(2) 0.36518(3) 0.02682(12) Uani 1 1 d . . . . .
Cu11 Cu 0.35881(3) 0.38790(2) 0.30970(3) 0.03421(14) Uani 1 1 d . . . . .
Cu12 Cu 0.43686(3) 0.42858(2) 0.24917(3) 0.04030(16) Uani 1 1 d . . . . .
Cu13 Cu 0.45912(2) 0.30916(2) 0.40113(3) 0.02870(13) Uani 1 1 d . . . . .
Cu14 Cu 0.55405(3) 0.35121(2) 0.36795(3) 0.03336(14) Uani 1 1 d . . . . .
Cu15 Cu 0.64932(2) 0.32542(2) 0.31685(3) 0.03349(14) Uani 1 1 d . . . . .
S1 S 0.5000 0.22159(7) 0.2500 0.0605(6) Uani 1 2 d DS T P . .
O1 O 0.51731(13) 0.16867(10) 0.11892(15) 0.0291(7) Uani 1 1 d D . . . .
H1O H 0.516(2) 0.1812(16) 0.1482(17) 0.035 Uiso 1 1 d D U . . .
O2 O 0.47860(12) 0.10824(9) 0.17423(14) 0.0252(6) Uani 1 1 d D . . . .
H2O H 0.489(2) 0.1304(11) 0.194(2) 0.030 Uiso 1 1 d D U . . .
O3 O 0.39552(14) 0.12851(12) 0.2074(2) 0.0509(11) Uani 1 1 d D . . . .
H3O H 0.4210(18) 0.1453(17) 0.221(3) 0.061 Uiso 1 1 d D U . . .
O4 O 0.35835(12) 0.19281(10) 0.25448(15) 0.0277(7) Uani 1 1 d D . . . .
H4O H 0.3878(12) 0.1989(17) 0.254(2) 0.033 Uiso 1 1 d D U . . .
O5 O 0.36561(13) 0.28036(10) 0.24222(16) 0.0299(7) Uani 1 1 d D . . . .
H5O H 0.3933(14) 0.2661(15) 0.252(2) 0.036 Uiso 1 1 d D U . . .
O6 O 0.55541(13) 0.25022(10) 0.12457(15) 0.0278(7) Uani 1 1 d D . . . .
H6O H 0.545(2) 0.2436(17) 0.1521(18) 0.033 Uiso 1 1 d D U . . .
O7 O 0.45372(13) 0.04515(10) 0.26130(15) 0.0269(7) Uani 1 1 d D . . . .
H7O H 0.4716(18) 0.0665(11) 0.278(2) 0.032 Uiso 1 1 d D U . . .
O8 O 0.40419(13) 0.08791(10) 0.33062(16) 0.0297(7) Uani 1 1 d D . . . .
H8O H 0.408(2) 0.1067(13) 0.308(2) 0.036 Uiso 1 1 d D U . . .
O9 O 0.36938(12) 0.16458(9) 0.37150(14) 0.0248(6) Uani 1 1 d D . . . .
H9O H 0.370(2) 0.1722(16) 0.3393(14) 0.030 Uiso 1 1 d D U . . .
O10 O 0.33575(12) 0.24865(9) 0.34873(15) 0.0245(6) Uani 1 1 d D . . . .
H10O H 0.3675(10) 0.2485(16) 0.352(2) 0.029 Uiso 1 1 d D U . . .
O11 O 0.36987(13) 0.32944(10) 0.33921(16) 0.0291(7) Uani 1 1 d D . . . .
H11O H 0.367(2) 0.3154(15) 0.3087(16) 0.035 Uiso 1 1 d D U . . .
O12 O 0.40642(14) 0.37836(11) 0.26844(17) 0.0344(8) Uani 1 1 d D . . . .
H12O H 0.4299(17) 0.3609(15) 0.288(2) 0.041 Uiso 1 1 d D U . . .
O13 O 0.5000 0.39940(16) 0.2500 0.0470(14) Uani 1 2 d DS T P . .
H13O H 0.5000 0.3726(7) 0.2500 0.056 Uiso 1 2 d DS U P . .
O14 O 0.48731(14) 0.32047(11) 0.33864(16) 0.0328(7) Uani 1 1 d D . . . .
H14O H 0.489(2) 0.2973(11) 0.320(2) 0.039 Uiso 1 1 d D U . . .
O15 O 0.58535(15) 0.31305(13) 0.33022(19) 0.0442(10) Uani 1 1 d D . . . .
H15O H 0.566(2) 0.2952(16) 0.306(2) 0.053 Uiso 1 1 d D U . . .
O16 O 0.5000 0.1774(2) 0.2500 0.081(2) Uiso 1 2 d DS . P A .
O17 O 0.4523(8) 0.2242(7) 0.1762(6) 0.319(17) Uiso 0.5 1 d D . P A -1
O18 O 0.4717(4) 0.2488(3) 0.2723(4) 0.038(2) Uiso 0.5 1 d D . P A -1
O19 O 0.5405(5) 0.2391(4) 0.2344(6) 0.076(4) Uiso 0.5 1 d D . P A -1
O20 O 0.1511(4) 0.1315(3) 0.3975(5) 0.152(4) Uani 1 1 d . . . . .
O21 O 0.1407(3) 0.0637(2) 0.4156(4) 0.116(3) Uani 1 1 d . . . . .
N1 N 0.51352(16) 0.15794(13) 0.00631(18) 0.0298(8) Uani 1 1 d . . . . .
N2 N 0.49475(16) 0.12022(12) 0.02054(18) 0.0308(9) Uani 1 1 d . . . . .
N3 N 0.46558(15) 0.05181(12) 0.08900(18) 0.0285(8) Uani 1 1 d . . . . .
N4 N 0.43012(15) 0.03938(12) 0.11390(19) 0.0305(9) Uani 1 1 d . . . . .
N5 N 0.33528(15) 0.06421(12) 0.14387(19) 0.0282(8) Uani 1 1 d . . . . .
N6 N 0.30294(15) 0.08785(12) 0.16414(18) 0.0282(8) Uani 1 1 d . . . . .
N7 N 0.26647(16) 0.15367(14) 0.23142(19) 0.0319(9) Uani 1 1 d . . . . .
N8 N 0.25698(15) 0.19554(13) 0.24168(18) 0.0302(9) Uani 1 1 d . . . . .
N9 N 0.26268(16) 0.29336(14) 0.21552(19) 0.0333(9) Uani 1 1 d . . . . .
N10 N 0.56221(16) 0.24608(12) 0.01887(18) 0.0295(8) Uani 1 1 d . . . . .
N11 N 0.55524(18) -0.04061(12) 0.2507(2) 0.0370(10) Uani 1 1 d . . . . .
N12 N 0.40342(17) -0.02701(13) 0.2640(2) 0.0354(10) Uani 1 1 d . . . . .
N13 N 0.37532(15) 0.01191(12) 0.35935(19) 0.0283(8) Uani 1 1 d . . . . .
N14 N 0.35834(17) 0.04124(12) 0.3908(2) 0.0323(9) Uani 1 1 d . . . . .
N15 N 0.35217(16) 0.12048(12) 0.45520(18) 0.0284(8) Uani 1 1 d . . . . .
N16 N 0.32361(15) 0.15731(12) 0.45121(18) 0.0264(8) Uani 1 1 d . . . . .
N17 N 0.26287(15) 0.23566(12) 0.39855(18) 0.0269(8) Uani 1 1 d . . . . .
N18 N 0.25834(15) 0.27799(12) 0.38095(18) 0.0285(8) Uani 1 1 d . . . . .
N19 N 0.30434(18) 0.36349(12) 0.3880(2) 0.0382(10) Uani 1 1 d . . . . .
N20 N 0.3192(2) 0.39772(13) 0.3623(2) 0.0446(12) Uani 1 1 d . . . . .
N21 N 0.33850(19) 0.44228(14) 0.2653(2) 0.0447(12) Uani 1 1 d . . . . .
N22 N 0.3669(2) 0.45578(14) 0.2331(2) 0.0460(12) Uani 1 1 d . . . . .
N23 N 0.4746(2) 0.48251(15) 0.2505(3) 0.0687(19) Uani 1 1 d . . . . .
N24 N 0.44455(17) 0.28896(13) 0.47273(19) 0.0335(9) Uani 1 1 d . . . . .
N25 N 0.47977(18) 0.37021(13) 0.4248(2) 0.0363(10) Uani 1 1 d . . . . .
N26 N 0.51815(18) 0.38840(13) 0.4069(2) 0.0391(10) Uani 1 1 d . . . . .
N27 N 0.62471(19) 0.37952(15) 0.4011(2) 0.0438(11) Uani 1 1 d . . . . .
N28 N 0.66482(18) 0.36687(15) 0.3841(2) 0.0416(11) Uani 1 1 d . . . . .
N29 N 0.71895(17) 0.32843(14) 0.3064(2) 0.0379(10) Uani 1 1 d . . . . .
N30 N 0.8815(2) 0.2138(2) 0.4278(2) 0.0597(15) Uani 1 1 d . . . . .
C1 C 0.4706(2) 0.09811(16) -0.0309(2) 0.0374(12) Uani 1 1 d . . . . .
H1 H 0.4544 0.0714 -0.0337 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4734(2) 0.12079(17) -0.0794(2) 0.0410(12) Uani 1 1 d . . . . .
H2 H 0.4597 0.1129 -0.1201 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5009(2) 0.15773(17) -0.0538(2) 0.0366(11) Uani 1 1 d . . . . .
H3 H 0.5096 0.1795 -0.0751 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4276(2) -0.00395(15) 0.1114(2) 0.0358(11) Uani 1 1 d . . . . .
H4 H 0.4064 -0.0208 0.1255 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4613(2) -0.01964(15) 0.0845(3) 0.0377(12) Uani 1 1 d . . . . .
H5 H 0.4671 -0.0482 0.0771 0.045 Uiso 1 1 calc R U . . .
C6 C 0.48428(19) 0.01647(15) 0.0715(2) 0.0322(10) Uani 1 1 d . . . . .
H6 H 0.5091 0.0164 0.0532 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2536(2) 0.07025(16) 0.1409(2) 0.0350(11) Uani 1 1 d . . . . .
H7 H 0.2240 0.0803 0.1478 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2532(2) 0.03544(16) 0.1056(2) 0.0349(11) Uani 1 1 d . . . . .
H8 H 0.2244 0.0176 0.0842 0.042 Uiso 1 1 calc R U . . .
C9 C 0.30519(19) 0.03278(15) 0.1088(2) 0.0331(11) Uani 1 1 d . . . . .
H9 H 0.3176 0.0120 0.0893 0.040 Uiso 1 1 calc R U . . .
C10 C 0.22023(19) 0.19556(18) 0.2664(2) 0.0353(11) Uani 1 1 d . . . . .
H10 H 0.2068 0.2200 0.2780 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2052(2) 0.15390(19) 0.2721(2) 0.0402(12) Uani 1 1 d . . . . .
H11 H 0.1799 0.1449 0.2871 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2360(2) 0.12853(18) 0.2506(2) 0.0383(12) Uani 1 1 d . . . . .
H12 H 0.2357 0.0986 0.2497 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2177(2) 0.30513(18) 0.2222(3) 0.0388(12) Uani 1 1 d . . . . .
H13 H 0.1974 0.2872 0.2362 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5950(2) 0.28331(19) -0.0389(3) 0.0492(15) Uani 1 1 d . . . . .
H14 H 0.6110 0.2903 -0.0659 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5862(2) 0.24267(17) -0.0204(2) 0.0361(11) Uani 1 1 d . . . . .
H15 H 0.5956 0.2169 -0.0335 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5690(2) -0.07885(16) 0.2787(3) 0.0455(14) Uani 1 1 d . . . . .
H16 H 0.5475 -0.0952 0.2930 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3803(3) -0.09037(19) 0.2169(3) 0.0530(16) Uani 1 1 d . . . . .
H17 H 0.3610 -0.1151 0.1996 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3648(2) -0.05673(18) 0.2442(3) 0.0455(14) Uani 1 1 d . . . . .
H18 H 0.3319 -0.0550 0.2483 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3389(2) 0.01903(17) 0.4262(3) 0.0432(13) Uani 1 1 d . . . . .
H19 H 0.3241 0.0313 0.4518 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3440(2) -0.02458(17) 0.4190(3) 0.0455(14) Uani 1 1 d . . . . .
H20 H 0.3341 -0.0470 0.4383 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3668(2) -0.02741(15) 0.3770(3) 0.0358(11) Uani 1 1 d . . . . .
H21 H 0.3752 -0.0531 0.3626 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3170(2) 0.16242(15) 0.5041(2) 0.0311(10) Uani 1 1 d . . . . .
H22 H 0.2986 0.1850 0.5129 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3417(2) 0.12923(17) 0.5430(2) 0.0357(11) Uani 1 1 d . . . . .
H23 H 0.3436 0.1249 0.5823 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3632(2) 0.10364(16) 0.5102(2) 0.0366(12) Uani 1 1 d . . . . .
H24 H 0.3824 0.0784 0.5245 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2087(2) 0.29085(16) 0.3717(2) 0.0356(11) Uani 1 1 d . . . . .
H25 H 0.1953 0.3183 0.3590 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1801(2) 0.25819(17) 0.3833(2) 0.0366(11) Uani 1 1 d . . . . .
H26 H 0.1447 0.2588 0.3802 0.044 Uiso 1 1 calc R U . . .
C27 C 0.21588(19) 0.22379(15) 0.4008(2) 0.0310(10) Uani 1 1 d . . . . .
H27 H 0.2084 0.1967 0.4123 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3078(3) 0.43330(18) 0.3861(4) 0.070(2) Uani 1 1 d . . . . .
H28 H 0.3141 0.4612 0.3764 0.085 Uiso 1 1 calc R U . . .
C29 C 0.2852(4) 0.42270(19) 0.4273(4) 0.084(3) Uani 1 1 d . . . . .
H29 H 0.2734 0.4413 0.4500 0.101 Uiso 1 1 calc R U . . .
C30 C 0.2842(3) 0.37841(17) 0.4272(3) 0.0533(17) Uani 1 1 d . . . . .
H30 H 0.2715 0.3614 0.4508 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3371(3) 0.4858(2) 0.1938(4) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.3471 0.5000 0.1655 0.080 Uiso 1 1 calc R U . . .
C32 C 0.2899(3) 0.4926(2) 0.2014(4) 0.0636(19) Uani 1 1 d . . . . .
H32 H 0.2625 0.5118 0.1807 0.076 Uiso 1 1 calc R U . . .
C33 C 0.2923(3) 0.46456(18) 0.2465(3) 0.0586(19) Uani 1 1 d . . . . .
H33 H 0.2658 0.4614 0.2620 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4585(4) 0.5241(2) 0.2503(6) 0.117(5) Uani 1 1 d . . . . .
C35 C 0.5064(14) 0.5509(4) 0.2701(10) 0.083(9) Uani 0.5 1 d . . P B -1
C36 C 0.4253(3) 0.31082(18) 0.5079(3) 0.0460(14) Uani 1 1 d . . . . .
H36 H 0.4256 0.3407 0.5111 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5136(3) 0.43091(19) 0.4101(3) 0.0557(17) Uani 1 1 d . . . . .
H37 H 0.5351 0.4507 0.4007 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4735(3) 0.4419(2) 0.4289(3) 0.0618(19) Uani 1 1 d . . . . .
H38 H 0.4626 0.4693 0.4349 0.074 Uiso 1 1 calc R U . . .
C39 C 0.4527(3) 0.40266(18) 0.4367(3) 0.0490(14) Uani 1 1 d . . . . .
H39 H 0.4240 0.3993 0.4486 0.059 Uiso 1 1 calc R U . . .
C40 C 0.7102(3) 0.3855(2) 0.4207(3) 0.0520(16) Uani 1 1 d . . . . .
H40 H 0.7436 0.3816 0.4188 0.062 Uiso 1 1 calc R U . . .
C41 C 0.7002(3) 0.4115(3) 0.4619(3) 0.065(2) Uani 1 1 d . . . . .
H41 H 0.7244 0.4287 0.4919 0.079 Uiso 1 1 calc R U . . .
C42 C 0.6461(3) 0.4063(2) 0.4485(3) 0.0597(18) Uani 1 1 d . . . . .
H42 H 0.6272 0.4195 0.4691 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7535(2) 0.36089(18) 0.3112(3) 0.0435(13) Uani 1 1 d . . . . .
H43 H 0.7501 0.3886 0.3240 0.052 Uiso 1 1 calc R U . . .
C44 C 0.7945(2) 0.34736(19) 0.2946(3) 0.0462(14) Uani 1 1 d . . . . .
H44 H 0.8238 0.3632 0.2948 0.055 Uiso 1 1 calc R U . . .
C45 C 0.9038(3) 0.2464(3) 0.4794(3) 0.067(2) Uani 1 1 d . . . . .
H45A H 0.8992 0.2347 0.5147 0.081 Uiso 1 1 calc R U . . .
H45B H 0.9421 0.2493 0.4896 0.081 Uiso 1 1 calc R U . . .
C46 C 0.8790(3) 0.2907(3) 0.4673(4) 0.077(2) Uani 1 1 d . . . . .
H46A H 0.8411 0.2882 0.4420 0.093 Uiso 1 1 calc R U . . .
H46B H 0.8959 0.3075 0.4453 0.093 Uiso 1 1 calc R U . . .
C47 C 0.8853(3) 0.3142(3) 0.5256(4) 0.073(2) Uani 1 1 d . . . . .
H47A H 0.8677 0.2976 0.5470 0.088 Uiso 1 1 calc R U . . .
H47B H 0.9232 0.3159 0.5514 0.088 Uiso 1 1 calc R U . . .
C48 C 0.8622(3) 0.3589(3) 0.5147(5) 0.098(3) Uani 1 1 d . . . . .
H48A H 0.8816 0.3763 0.4967 0.147 Uiso 1 1 calc R U . . .
H48B H 0.8651 0.3715 0.5526 0.147 Uiso 1 1 calc R U . . .
H48C H 0.8251 0.3576 0.4879 0.147 Uiso 1 1 calc R U . . .
C49 C 0.8212(2) 0.2078(3) 0.4094(3) 0.0626(19) Uani 1 1 d . . . . .
H49A H 0.8032 0.2339 0.3896 0.075 Uiso 1 1 calc R U . . .
H49B H 0.8093 0.1847 0.3800 0.075 Uiso 1 1 calc R U . . .
C50 C 0.8037(2) 0.1977(3) 0.4609(3) 0.0621(18) Uani 1 1 d . . . . .
H50A H 0.8147 0.2208 0.4905 0.074 Uiso 1 1 calc R U . . .
H50B H 0.8208 0.1713 0.4808 0.074 Uiso 1 1 calc R U . . .
C51 C 0.7426(3) 0.1925(3) 0.4366(3) 0.068(2) Uani 1 1 d . . . . .
H51A H 0.7321 0.1695 0.4069 0.082 Uiso 1 1 calc R U . . .
H51B H 0.7324 0.1841 0.4697 0.082 Uiso 1 1 calc R U . . .
C52 C 0.7126(3) 0.2329(3) 0.4077(3) 0.087(3) Uani 1 1 d . . . . .
H52A H 0.7233 0.2560 0.4366 0.130 Uiso 1 1 calc R U . . .
H52B H 0.6747 0.2281 0.3949 0.130 Uiso 1 1 calc R U . . .
H52C H 0.7207 0.2404 0.3733 0.130 Uiso 1 1 calc R U . . .
C53 C 0.9090(3) 0.1719(3) 0.4484(3) 0.073(2) Uani 1 1 d . . . . .
H53A H 0.9047 0.1637 0.4854 0.088 Uiso 1 1 calc R U . . .
H53B H 0.9471 0.1760 0.4584 0.088 Uiso 1 1 calc R U . . .
C54 C 0.8902(3) 0.1349(3) 0.4044(5) 0.093(3) Uani 1 1 d . . . . .
H54A H 0.8552 0.1259 0.4023 0.112 Uiso 1 1 calc R U . . .
H54B H 0.8859 0.1453 0.3645 0.112 Uiso 1 1 calc R U . . .
C55 C 0.9253(5) 0.0977(4) 0.4187(5) 0.123(4) Uani 1 1 d . . . . .
H55A H 0.9335 0.0895 0.4605 0.148 Uiso 1 1 calc R U . . .
H55B H 0.9588 0.1057 0.4155 0.148 Uiso 1 1 calc R U . . .
C56 C 0.9021(5) 0.0584(4) 0.3780(6) 0.137(5) Uani 1 1 d . . . . .
H56A H 0.8789 0.0427 0.3928 0.206 Uiso 1 1 calc R U . . .
H56B H 0.9308 0.0400 0.3785 0.206 Uiso 1 1 calc R U . . .
H56C H 0.8819 0.0678 0.3373 0.206 Uiso 1 1 calc R U . . .
C57A C 0.8864(5) 0.2376(5) 0.3707(6) 0.042(3) Uiso 0.5 1 d D . P C 3
C58A C 0.9439(5) 0.2390(5) 0.3736(6) 0.047(3) Uiso 0.5 1 d D . P C 3
C59A C 0.9390(8) 0.2686(6) 0.3161(8) 0.087(5) Uiso 0.5 1 d D . P C 3
C60A C 0.9305(15) 0.2297(10) 0.2722(16) 0.196(14) Uiso 0.5 1 d D . P C 3
C57B C 0.8899(6) 0.2216(5) 0.3710(7) 0.049(4) Uiso 0.5 1 d . . P C 4
C58B C 0.9510(7) 0.2222(5) 0.3792(7) 0.063(4) Uiso 0.5 1 d D . P C 4
C59B C 0.9536(7) 0.2451(6) 0.3235(7) 0.077(5) Uiso 0.5 1 d D . P C 4
C60B C 0.9934(10) 0.2712(8) 0.3101(12) 0.136(9) Uiso 0.5 1 d D . P C 4
C61 C 0.2191(4) 0.0821(3) 0.4090(4) 0.085(3) Uani 1 1 d . . . . .
H61A H 0.2259 0.0934 0.3753 0.128 Uiso 1 1 calc R U . . .
H61B H 0.2200 0.0512 0.4084 0.128 Uiso 1 1 calc R U . . .
H61C H 0.2460 0.0925 0.4462 0.128 Uiso 1 1 calc R U . . .
C62 C 0.1681(5) 0.0958(3) 0.4050(5) 0.091(3) Uani 1 1 d . . . . .
C63 C 0.0897(6) 0.0773(4) 0.4190(8) 0.169(7) Uani 1 1 d . . . . .
H63A H 0.0660 0.0902 0.3812 0.202 Uiso 1 1 calc R U . . .
H63B H 0.0958 0.0977 0.4518 0.202 Uiso 1 1 calc R U . . .
C64 C 0.0668(7) 0.0352(4) 0.4311(10) 0.222(11) Uani 1 1 d . . . . .
H64A H 0.0492 0.0201 0.3936 0.333 Uiso 1 1 calc R U . . .
H64B H 0.0414 0.0412 0.4492 0.333 Uiso 1 1 calc R U . . .
H64C H 0.0954 0.0178 0.4582 0.333 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 Cu1 O6 90.43(13) . .
O1 Cu1 N1 87.18(15) . .
O6 Cu1 N1 169.18(15) . .
O1 Cu1 N10 171.93(15) . .
O6 Cu1 N10 83.29(15) . .
N1 Cu1 N10 98.06(16) . .
O1 Cu2 O2 91.25(13) . .
O1 Cu2 N3 175.52(16) . .
O2 Cu2 N3 84.28(15) . .
O1 Cu2 N2 86.73(15) . .
O2 Cu2 N2 170.26(15) . .
N3 Cu2 N2 97.73(16) . .
O3 Cu3 O2 90.10(14) . .
O3 Cu3 N5 85.93(15) . .
O2 Cu3 N5 168.58(15) . .
O3 Cu3 N4 171.68(18) . .
O2 Cu3 N4 83.95(14) . .
N5 Cu3 N4 98.81(16) . .
O3 Cu3 O7 88.26(17) . .
O2 Cu3 O7 90.27(12) . .
N5 Cu3 O7 100.29(14) . .
N4 Cu3 O7 97.55(14) . .
O3 Cu4 O4 90.07(14) . .
O3 Cu4 N6 86.91(15) . .
O4 Cu4 N6 174.22(15) . .
O3 Cu4 N7 172.06(19) . .
O4 Cu4 N7 84.66(15) . .
N6 Cu4 N7 98.84(16) . .
O5 Cu5 O4 90.53(13) . .
O5 Cu5 N8 173.54(15) . .
O4 Cu5 N8 83.69(14) . .
O5 Cu5 N9 83.61(15) . .
O4 Cu5 N9 167.68(16) . .
N8 Cu5 N9 101.51(16) . .
O5 Cu5 O10 92.83(13) . .
O4 Cu5 O10 91.62(12) . .
N8 Cu5 O10 90.23(14) . .
N9 Cu5 O10 99.47(14) . .
O7 Cu6 O7 90.85(18) 2_655 .
O7 Cu6 N11 86.49(15) 2_655 .
O7 Cu6 N11 171.32(18) . .
O7 Cu6 N11 171.32(17) 2_655 2_655
O7 Cu6 N11 86.49(15) . 2_655
N11 Cu6 N11 97.3(2) . 2_655
O7 Cu7 O8 94.66(13) . .
O7 Cu7 N13 169.72(16) . .
O8 Cu7 N13 85.98(14) . .
O7 Cu7 N12 85.10(14) . .
O8 Cu7 N12 170.47(18) . .
N13 Cu7 N12 95.96(16) . .
O9 Cu8 O8 96.48(13) . .
O9 Cu8 N14 168.65(16) . .
O8 Cu8 N14 85.94(14) . .
O9 Cu8 N15 83.94(14) . .
O8 Cu8 N15 168.92(16) . .
N14 Cu8 N15 95.83(16) . .
O9 Cu9 O10 91.44(12) . .
O9 Cu9 N16 86.53(14) . .
O10 Cu9 N16 165.71(16) . .
O9 Cu9 N17 170.04(16) . .
O10 Cu9 N17 87.62(14) . .
N16 Cu9 N17 96.77(15) . .
O10 Cu10 O11 90.21(13) . .
O10 Cu10 N19 174.73(18) . .
O11 Cu10 N19 87.77(15) . .
O10 Cu10 N18 86.53(14) . .
O11 Cu10 N18 172.60(16) . .
N19 Cu10 N18 96.04(16) . .
O12 Cu11 O11 90.18(14) . .
O12 Cu11 N21 87.57(16) . .
O11 Cu11 N21 169.1(2) . .
O12 Cu11 N20 172.0(2) . .
O11 Cu11 N20 87.56(15) . .
N21 Cu11 N20 96.04(18) . .
O12 Cu12 O13 94.33(16) . .
O12 Cu12 N23 166.1(2) . .
O13 Cu12 N23 87.07(19) . .
O12 Cu12 N22 85.82(16) . .
O13 Cu12 N22 169.91(17) . .
N23 Cu12 N22 95.2(2) . .
O6 Cu13 O14 91.05(14) 2_655 .
O6 Cu13 N25 174.56(15) 2_655 .
O14 Cu13 N25 84.14(16) . .
O6 Cu13 N24 83.78(15) 2_655 .
O14 Cu13 N24 167.18(16) . .
N25 Cu13 N24 100.41(17) . .
O6 Cu13 O11 91.17(13) 2_655 .
O14 Cu13 O11 94.39(13) . .
N25 Cu13 O11 91.73(15) . .
N24 Cu13 O11 97.43(14) . .
O15 Cu14 O14 92.52(15) . .
O15 Cu14 N26 176.57(17) . .
O14 Cu14 N26 84.24(16) . .
O15 Cu14 N27 85.94(17) . .
O14 Cu14 N27 176.36(19) . .
N26 Cu14 N27 97.23(18) . .
O15 Cu15 O5 91.72(14) . 2_655
O15 Cu15 N28 85.17(17) . .
O5 Cu15 N28 173.71(18) 2_655 .
O15 Cu15 N29 170.80(18) . .
O5 Cu15 N29 83.24(15) 2_655 .
N28 Cu15 N29 99.08(17) . .
O18 S1 O16 127.9(4) . .
O18 S1 O19 118.2(6) . .
O16 S1 O19 113.0(5) . .
O18 S1 O17 93.4(8) . .
O16 S1 O17 92.7(8) . .
O19 S1 O17 93.4(8) . .
Cu2 O1 Cu1 124.54(17) . .
Cu2 O2 Cu3 114.69(15) . .
Cu4 O3 Cu3 126.28(19) . .
Cu4 O4 Cu5 119.04(16) . .
Cu15 O5 Cu5 121.77(17) 2_655 .
Cu1 O6 Cu13 122.85(18) . 2_655
Cu7 O7 Cu6 118.28(16) . .
Cu7 O7 Cu3 116.97(15) . .
Cu6 O7 Cu3 106.95(14) . .
Cu8 O8 Cu7 125.09(16) . .
Cu9 O9 Cu8 120.71(15) . .
Cu10 O10 Cu9 118.24(15) . .
Cu10 O10 Cu5 108.57(14) . .
Cu9 O10 Cu5 117.50(14) . .
Cu10 O11 Cu11 117.23(16) . .
Cu10 O11 Cu13 113.44(15) . .
Cu11 O11 Cu13 117.02(15) . .
Cu12 O12 Cu11 115.83(18) . .
Cu12 O13 Cu12 123.8(3) . 2_655
Cu14 O14 Cu13 113.50(18) . .
Cu14 O15 Cu15 123.84(19) . .
C62 O21 C63 113.4(9) . .
C3 N1 N2 107.2(4) . .
C3 N1 Cu1 132.6(3) . .
N2 N1 Cu1 119.5(3) . .
C1 N2 N1 107.8(4) . .
C1 N2 Cu2 129.7(4) . .
N1 N2 Cu2 121.1(3) . .
C6 N3 N4 108.5(4) . .
C6 N3 Cu2 131.0(3) . .
N4 N3 Cu2 118.7(3) . .
C4 N4 N3 107.2(4) . .
C4 N4 Cu3 131.7(4) . .
N3 N4 Cu3 118.2(3) . .
C9 N5 N6 107.3(4) . .
C9 N5 Cu3 132.5(3) . .
N6 N5 Cu3 120.1(3) . .
C7 N6 N5 107.5(4) . .
C7 N6 Cu4 131.5(3) . .
N5 N6 Cu4 120.8(3) . .
C12 N7 N8 108.2(4) . .
C12 N7 Cu4 130.6(4) . .
N8 N7 Cu4 119.1(3) . .
C10 N8 N7 107.6(4) . .
C10 N8 Cu5 129.6(4) . .
N7 N8 Cu5 119.6(3) . .
C13 N9 N29 107.8(4) . 2_655
C13 N9 Cu5 132.3(4) . .
N29 N9 Cu5 118.9(3) 2_655 .
C15 N10 N24 108.0(4) . 2_655
C15 N10 Cu1 133.2(3) . .
N24 N10 Cu1 118.6(3) 2_655 .
C16 N11 N12 107.8(4) . 2_655
C16 N11 Cu6 130.7(3) . .
N12 N11 Cu6 119.0(3) 2_655 .
C18 N12 N11 107.6(4) . 2_655
C18 N12 Cu7 133.5(4) . .
N11 N12 Cu7 118.8(3) 2_655 .
C21 N13 N14 107.4(4) . .
C21 N13 Cu7 130.8(3) . .
N14 N13 Cu7 121.8(3) . .
C19 N14 N13 107.5(4) . .
C19 N14 Cu8 131.1(3) . .
N13 N14 Cu8 121.0(3) . .
C24 N15 N16 107.6(4) . .
C24 N15 Cu8 133.3(3) . .
N16 N15 Cu8 119.1(3) . .
C22 N16 N15 107.9(4) . .
C22 N16 Cu9 128.5(3) . .
N15 N16 Cu9 119.5(3) . .
C27 N17 N18 107.6(4) . .
C27 N17 Cu9 130.9(3) . .
N18 N17 Cu9 118.5(3) . .
C25 N18 N17 107.6(4) . .
C25 N18 Cu10 132.5(3) . .
N17 N18 Cu10 119.4(3) . .
C30 N19 N20 108.4(4) . .
C30 N19 Cu10 132.8(4) . .
N20 N19 Cu10 118.8(3) . .
C28 N20 N19 107.3(4) . .
C28 N20 Cu11 132.4(4) . .
N19 N20 Cu11 119.7(3) . .
C33 N21 N22 107.9(5) . .
C33 N21 Cu11 131.0(4) . .
N22 N21 Cu11 118.5(3) . .
N21 N22 C31 107.3(5) . .
N21 N22 Cu12 118.0(3) . .
C31 N22 Cu12 134.7(4) . .
C34 N23 N23 108.5(4) . 2_655
C34 N23 Cu12 130.5(5) . .
N23 N23 Cu12 120.99(14) 2_655 .
C36 N24 N10 107.3(4) . 2_655
C36 N24 Cu13 129.3(4) . .
N10 N24 Cu13 120.8(3) 2_655 .
C39 N25 N26 107.0(4) . .
C39 N25 Cu13 131.3(4) . .
N26 N25 Cu13 117.4(3) . .
C37 N26 N25 106.9(4) . .
C37 N26 Cu14 133.3(4) . .
N25 N26 Cu14 118.2(3) . .
C42 N27 N28 107.4(5) . .
C42 N27 Cu14 130.6(4) . .
N28 N27 Cu14 120.9(3) . .
C40 N28 N27 108.4(5) . .
C40 N28 Cu15 132.1(4) . .
N27 N28 Cu15 119.4(3) . .
C43 N29 N9 106.5(4) . 2_655
C43 N29 Cu15 132.9(4) . .
N9 N29 Cu15 120.3(3) 2_655 .
C57B N30 C53 102.4(8) . .
C57B N30 C49 106.3(7) . .
C53 N30 C49 109.2(6) . .
C57B N30 C45 118.8(8) . .
C53 N30 C45 108.8(5) . .
C49 N30 C45 110.8(5) . .
C53 N30 C57A 119.5(7) . .
C49 N30 C57A 103.9(6) . .
C45 N30 C57A 104.3(7) . .
N2 C1 C2 110.2(5) . .
C3 C2 C1 104.2(5) . .
N1 C3 C2 110.6(5) . .
N4 C4 C5 109.9(5) . .
C6 C5 C4 104.6(4) . .
N3 C6 C5 109.9(4) . .
N6 C7 C8 110.3(4) . .
C7 C8 C9 104.3(4) . .
N5 C9 C8 110.5(4) . .
N8 C10 C11 109.9(5) . .
C10 C11 C12 104.8(5) . .
N7 C12 C11 109.5(5) . .
N9 C13 C44 110.6(5) . 2_655
C36 C14 C15 103.8(5) 2_655 .
N10 C15 C14 110.0(5) . .
N11 C16 C17 110.1(5) . 2_655
C16 C17 C18 103.9(5) 2_655 .
N12 C18 C17 110.6(5) . .
N14 C19 C20 110.0(5) . .
C21 C20 C19 104.5(4) . .
N13 C21 C20 110.7(4) . .
N16 C22 C23 109.9(4) . .
C22 C23 C24 104.2(4) . .
N15 C24 C23 110.4(4) . .
N18 C25 C26 110.8(4) . .
C25 C26 C27 104.5(4) . .
N17 C27 C26 109.5(4) . .
N20 C28 C29 110.2(5) . .
C30 C29 C28 104.5(5) . .
N19 C30 C29 109.6(5) . .
N22 C31 C32 110.4(6) . .
C33 C32 C31 104.1(5) . .
N21 C33 C32 110.4(6) . .
N23 C34 C35 107.4(10) . .
N24 C36 C14 110.9(5) . 2_655
N26 C37 C38 111.6(5) . .
C37 C38 C39 103.8(5) . .
N25 C39 C38 110.6(5) . .
N28 C40 C41 109.9(6) . .
C42 C41 C40 104.3(5) . .
N27 C42 C41 110.0(5) . .
N29 C43 C44 110.7(5) . .
C13 C44 C43 104.3(5) 2_655 .
C46 C45 N30 116.2(6) . .
C45 C46 C47 112.1(7) . .
C48 C47 C46 113.0(8) . .
C50 C49 N30 115.2(5) . .
C49 C50 C51 110.0(6) . .
C52 C51 C50 113.3(7) . .
N30 C53 C54 116.5(6) . .
C55 C54 C53 115.5(8) . .
C54 C55 C56 114.5(10) . .
C58A C57A N30 112.9(9) . .
C57A C58A C59A 103.2(11) . .
C60A C59A C58A 94.4(18) . .
N30 C57B C58B 114.2(11) . .
C59B C58B C57B 107.0(13) . .
C60B C59B C58B 136.4(18) . .
O20 C62 O21 121.4(11) . .
O20 C62 C61 127.1(9) . .
O21 C62 C61 111.3(9) . .
O21 C63 C64 102.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.908(3) .
Cu1 O6 1.921(3) .
Cu1 N1 1.973(4) .
Cu1 N10 2.002(4) .
Cu2 O1 1.894(3) .
Cu2 O2 1.921(3) .
Cu2 N3 1.965(4) .
Cu2 N2 1.976(4) .
Cu3 O3 1.911(4) .
Cu3 O2 1.940(3) .
Cu3 N5 1.979(4) .
Cu3 N4 1.990(4) .
Cu3 O7 2.429(3) .
Cu4 O3 1.857(3) .
Cu4 O4 1.918(3) .
Cu4 N6 1.965(4) .
Cu4 N7 1.977(4) .
Cu5 O5 1.933(3) .
Cu5 O4 1.938(3) .
Cu5 N8 2.012(4) .
Cu5 N9 2.013(4) .
Cu5 O10 2.347(3) .
Cu6 O7 1.932(3) 2_655
Cu6 O7 1.933(3) .
Cu6 N11 1.978(4) .
Cu6 N11 1.978(4) 2_655
Cu7 O7 1.912(3) .
Cu7 O8 1.937(3) .
Cu7 N13 1.960(4) .
Cu7 N12 1.982(4) .
Cu8 O9 1.921(3) .
Cu8 O8 1.922(3) .
Cu8 N14 1.982(4) .
Cu8 N15 1.982(4) .
Cu9 O9 1.917(3) .
Cu9 O10 1.923(3) .
Cu9 N16 1.952(4) .
Cu9 N17 1.970(4) .
Cu10 O10 1.913(3) .
Cu10 O11 1.916(3) .
Cu10 N19 1.956(4) .
Cu10 N18 1.957(4) .
Cu11 O12 1.922(3) .
Cu11 O11 1.929(3) .
Cu11 N21 1.957(4) .
Cu11 N20 1.965(4) .
Cu12 O12 1.900(3) .
Cu12 O13 1.924(2) .
Cu12 N23 1.954(5) .
Cu12 N22 1.968(5) .
Cu13 O6 1.922(3) 2_655
Cu13 O14 1.953(3) .
Cu13 N25 1.996(4) .
Cu13 N24 2.000(4) .
Cu13 O11 2.375(3) .
Cu14 O15 1.877(4) .
Cu14 O14 1.917(3) .
Cu14 N26 1.959(4) .
Cu14 N27 1.968(5) .
Cu15 O15 1.913(3) .
Cu15 O5 1.917(3) 2_655
Cu15 N28 1.975(4) .
Cu15 N29 1.992(4) .
S1 O18 1.377(7) .
S1 O16 1.374(7) .
S1 O19 1.394(10) .
S1 O17 1.740(12) .
O5 Cu15 1.917(3) 2_655
O6 Cu13 1.923(3) 2_655
O13 Cu12 1.924(2) 2_655
O20 C62 1.188(11) .
O21 C62 1.323(10) .
O21 C63 1.474(13) .
N1 C3 1.344(6) .
N1 N2 1.370(5) .
N2 C1 1.339(6) .
N3 C6 1.341(6) .
N3 N4 1.364(5) .
N4 C4 1.348(6) .
N5 C9 1.338(6) .
N5 N6 1.365(5) .
N6 C7 1.345(6) .
N7 C12 1.337(6) .
N7 N8 1.366(6) .
N8 C10 1.337(6) .
N9 C13 1.336(6) .
N9 N29 1.382(6) 2_655
N10 C15 1.336(6) .
N10 N24 1.369(5) 2_655
N11 C16 1.343(6) .
N11 N12 1.360(5) 2_655
N12 C18 1.335(6) .
N12 N11 1.360(5) 2_655
N13 C21 1.340(6) .
N13 N14 1.368(5) .
N14 C19 1.347(6) .
N15 C24 1.338(6) .
N15 N16 1.362(5) .
N16 C22 1.352(6) .
N17 C27 1.342(6) .
N17 N18 1.372(5) .
N18 C25 1.333(6) .
N19 C30 1.334(7) .
N19 N20 1.363(6) .
N20 C28 1.332(7) .
N21 C33 1.343(7) .
N21 N22 1.347(6) .
N22 C31 1.348(7) .
N23 C34 1.361(8) .
N23 N23 1.381(10) 2_655
N24 C36 1.332(6) .
N24 N10 1.369(5) 2_655
N25 C39 1.338(7) .
N25 N26 1.386(6) .
N26 C37 1.331(7) .
N27 C42 1.344(7) .
N27 N28 1.353(6) .
N28 C40 1.332(7) .
N29 C43 1.348(6) .
N29 N9 1.382(6) 2_655
N30 C57B 1.480(15) .
N30 C53 1.486(10) .
N30 C49 1.526(8) .
N30 C45 1.529(9) .
N30 C57A 1.602(14) .
C1 C2 1.383(8) .
C2 C3 1.376(7) .
C4 C5 1.390(7) .
C5 C6 1.374(7) .
C7 C8 1.369(7) .
C8 C9 1.379(7) .
C10 C11 1.378(8) .
C11 C12 1.381(7) .
C13 C44 1.374(8) 2_655
C14 C36 1.377(8) 2_655
C14 C15 1.388(8) .
C16 C17 1.379(8) 2_655
C17 C16 1.379(8) 2_655
C17 C18 1.380(8) .
C19 C20 1.379(7) .
C20 C21 1.369(7) .
C22 C23 1.376(7) .
C23 C24 1.390(7) .
C25 C26 1.366(7) .
C26 C27 1.392(7) .
C28 C29 1.384(9) .
C29 C30 1.376(8) .
C31 C32 1.372(9) .
C32 C33 1.367(9) .
C34 C35 1.45(3) .
C36 C14 1.377(8) 2_655
C37 C38 1.367(9) .
C38 C39 1.384(8) .
C40 C41 1.378(8) .
C41 C42 1.377(9) .
C43 C44 1.378(8) .
C44 C13 1.374(8) 2_655
C45 C46 1.509(11) .
C46 C47 1.523(11) .
C47 C48 1.506(11) .
C49 C50 1.512(9) .
C50 C51 1.530(9) .
C51 C52 1.509(11) .
C53 C54 1.505(12) .
C54 C55 1.451(13) .
C55 C56 1.536(15) .
C57A C58A 1.527(14) .
C58A C59A 1.616(16) .
C59A C60A 1.558(18) .
C57B C58B 1.58(2) .
C58B C59B 1.534(12) .
C59B C60B 1.477(17) .
C61 C62 1.407(13) .
C63 C64 1.520(15) .
