#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509772.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509772
loop_
_publ_author_name
'Liu, Yabing'
'Liao, Wuping'
'Bi, Yanfeng'
'Wang, Xiaofei'
'Zhang, Hongjie'
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_section_title
;
 Assembly of Seven Supramolecular Compounds withp-Sulfonatocalix[6]arene
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5311
_journal_paper_doi               10.1021/cg900814b
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'[Cu(C12H8N2)(C3N2H4)(H2O)]4 [C42H28S6O24] [H2O]10'
_chemical_formula_sum            'C102 H104 Cu4 N16 O38 S6'
_chemical_formula_weight         2608.53
_chemical_name_common
'[Cu(C12H8N2)(C3N2H4)(H2O)]4 [C42H28S6O24] [H2O]10'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.9040(10)
_cell_angle_beta                 69.3990(10)
_cell_angle_gamma                66.5900(10)
_cell_formula_units_Z            1
_cell_length_a                   13.3935(5)
_cell_length_b                   14.9472(5)
_cell_length_c                   15.8144(6)
_cell_measurement_reflns_used    8879
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.47
_cell_volume                     2614.59(17)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18978
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         9166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0428
_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)+(0.0632P)²+1.2811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                7208
_reflns_number_total             9166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900814bsup2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2614.60(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509772
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
Cu1 Cu 0.52353(4) 0.54376(3) 0.64225(3) 0.02225(13) Uani 1 1 d .
Cu2 Cu 0.73302(4) 0.06781(3) 0.68578(3) 0.02104(13) Uani 1 1 d .
S1 S 0.51424(7) 0.29333(6) 0.69768(6) 0.01657(19) Uani 1 1 d .
S2 S 0.47037(7) -0.18515(6) 0.60556(6) 0.0188(2) Uani 1 1 d .
S3 S -0.11384(7) -0.20720(7) 0.75098(6) 0.0232(2) Uani 1 1 d .
N1 N 0.5960(2) 0.4665(2) 0.7517(2) 0.0211(7) Uani 1 1 d .
N2 N 0.3832(2) 0.5521(2) 0.7460(2) 0.0217(7) Uani 1 1 d .
N3 N 0.7566(2) 0.0572(2) 0.8090(2) 0.0195(6) Uani 1 1 d .
N4 N 0.6215(2) -0.0063(2) 0.7728(2) 0.0207(6) Uani 1 1 d .
N5 N 0.6654(3) 0.5437(2) 0.5475(2) 0.0270(7) Uani 1 1 d .
N6 N 0.8287(3) 0.5654(3) 0.4701(2) 0.0331(8) Uani 1 1 d .
N7 N 0.8520(3) 0.1314(2) 0.6117(2) 0.0245(7) Uani 1 1 d .
N8 N 1.0171(3) 0.1531(3) 0.5404(3) 0.0433(9) Uani 1 1 d D
C1 C 0.1874(3) 0.3159(2) 0.8157(2) 0.0171(7) Uani 1 1 d .
C2 C 0.2950(3) 0.3224(2) 0.7941(2) 0.0172(7) Uani 1 1 d .
H2A H 0.3107 0.3556 0.8265 0.021 Uiso 1 1 calc R
C3 C 0.3792(3) 0.2808(2) 0.7257(2) 0.0164(7) Uani 1 1 d .
C4 C 0.3582(3) 0.2325(2) 0.6775(2) 0.0175(7) Uani 1 1 d .
H4A H 0.4168 0.2039 0.6310 0.021 Uiso 1 1 calc R
C5 C 0.2514(3) 0.2257(2) 0.6966(2) 0.0156(7) Uani 1 1 d .
C6 C 0.2268(3) 0.1772(2) 0.6403(2) 0.0177(7) Uani 1 1 d .
H6A H 0.2743 0.1907 0.5757 0.021 Uiso 1 1 calc R
H6B H 0.1478 0.2108 0.6361 0.021 Uiso 1 1 calc R
C7 C 0.2457(3) 0.0634(2) 0.6791(2) 0.0176(7) Uani 1 1 d .
C8 C 0.3350(3) -0.0018(3) 0.6329(2) 0.0181(7) Uani 1 1 d .
H8A H 0.3837 0.0251 0.5771 0.022 Uiso 1 1 calc R
C9 C 0.3548(3) -0.1063(2) 0.6669(2) 0.0169(7) Uani 1 1 d .
C10 C 0.2848(3) -0.1466(3) 0.7490(2) 0.0183(7) Uani 1 1 d .
H10A H 0.2984 -0.2179 0.7719 0.022 Uiso 1 1 calc R
C11 C 0.1954(3) -0.0833(3) 0.7977(2) 0.0181(7) Uani 1 1 d .
C12 C 0.1307(3) -0.1271(3) 0.8944(2) 0.0202(8) Uani 1 1 d .
H12A H 0.1859 -0.1772 0.9311 0.024 Uiso 1 1 calc R
H12B H 0.0892 -0.0715 0.9251 0.024 Uiso 1 1 calc R
C13 C 0.0483(3) -0.1777(2) 0.9042(2) 0.0151(7) Uani 1 1 d .
C14 C 0.0038(3) -0.1654(2) 0.8324(2) 0.0168(7) Uani 1 1 d .
H14A H 0.0262 -0.1236 0.7715 0.020 Uiso 1 1 calc R
C15 C -0.0739(3) -0.2141(3) 0.8489(2) 0.0179(7) Uani 1 1 d .
C16 C -0.1077(3) -0.2746(3) 0.9377(2) 0.0184(7) Uani 1 1 d .
H16A H -0.1608 -0.3072 0.9482 0.022 Uiso 1 1 calc R
C17 C -0.0650(3) -0.2886(2) 1.0120(2) 0.0153(7) Uani 1 1 d .
C18 C -0.0951(3) -0.3618(2) 1.1084(2) 0.0184(7) Uani 1 1 d .
H18A H -0.1179 -0.4124 1.0994 0.022 Uiso 1 1 calc R
H18B H -0.0264 -0.3988 1.1324 0.022 Uiso 1 1 calc R
C19 C 0.1648(3) 0.2690(2) 0.7652(2) 0.0164(7) Uani 1 1 d .
C20 C 0.1738(3) 0.0216(3) 0.7615(2) 0.0176(7) Uani 1 1 d .
C21 C 0.0134(3) -0.2399(2) 0.9940(2) 0.0159(7) Uani 1 1 d .
C22 C 0.7036(3) 0.4191(3) 0.7511(3) 0.0284(9) Uani 1 1 d .
H22A H 0.7575 0.4234 0.6926 0.034 Uiso 1 1 calc R
C23 C 0.7394(4) 0.3632(3) 0.8337(3) 0.0388(10) Uani 1 1 d .
H23A H 0.8170 0.3295 0.8308 0.047 Uiso 1 1 calc R
C24 C 0.6644(4) 0.3565(3) 0.9183(3) 0.0400(11) Uani 1 1 d .
H24A H 0.6892 0.3199 0.9747 0.048 Uiso 1 1 calc R
C25 C 0.4622(4) 0.4018(3) 1.0050(3) 0.0380(10) Uani 1 1 d .
H25A H 0.4813 0.3662 1.0639 0.046 Uiso 1 1 calc R
C26 C 0.3539(4) 0.4479(3) 1.0031(3) 0.0397(11) Uani 1 1 d .
H26A H 0.2982 0.4447 1.0605 0.048 Uiso 1 1 calc R
C27 C 0.2096(3) 0.5501(3) 0.9066(3) 0.0352(10) Uani 1 1 d .
H27A H 0.1495 0.5505 0.9611 0.042 Uiso 1 1 calc R
C28 C 0.1880(3) 0.5956(3) 0.8204(3) 0.0349(10) Uani 1 1 d .
H28A H 0.1129 0.6275 0.8142 0.042 Uiso 1 1 calc R
C29 C 0.2771(3) 0.5954(3) 0.7401(3) 0.0287(9) Uani 1 1 d .
H29A H 0.2611 0.6271 0.6798 0.034 Uiso 1 1 calc R
C30 C 0.4043(3) 0.5063(3) 0.8326(3) 0.0220(8) Uani 1 1 d .
C31 C 0.3204(3) 0.5023(3) 0.9156(3) 0.0301(9) Uani 1 1 d .
C32 C 0.5492(4) 0.4045(3) 0.9214(3) 0.0315(9) Uani 1 1 d .
C33 C 0.5201(3) 0.4584(3) 0.8356(2) 0.0212(8) Uani 1 1 d .
C34 C 0.8210(3) 0.0932(3) 0.8259(3) 0.0241(8) Uani 1 1 d .
H34A H 0.8585 0.1364 0.7749 0.029 Uiso 1 1 calc R
C35 C 0.8365(3) 0.0706(3) 0.9155(3) 0.0284(9) Uani 1 1 d .
H35A H 0.8819 0.0995 0.9250 0.034 Uiso 1 1 calc R
C36 C 0.7855(3) 0.0063(3) 0.9894(3) 0.0248(8) Uani 1 1 d .
H36A H 0.7974 -0.0116 1.0502 0.030 Uiso 1 1 calc R
C37 C 0.6564(3) -0.0991(3) 1.0474(3) 0.0241(8) Uani 1 1 d .
H37A H 0.6645 -0.1194 1.1098 0.029 Uiso 1 1 calc R
C39 C 0.5009(3) -0.1315(3) 0.9112(3) 0.0287(9) Uani 1 1 d .
H39A H 0.4603 -0.1754 0.9575 0.034 Uiso 1 1 calc R
C40 C 0.4886(3) -0.0956(3) 0.8217(3) 0.0325(10) Uani 1 1 d .
H40A H 0.4377 -0.1125 0.8055 0.039 Uiso 1 1 calc R
C41 C 0.5510(3) -0.0335(3) 0.7535(3) 0.0269(9) Uani 1 1 d .
H41A H 0.5425 -0.0100 0.6909 0.032 Uiso 1 1 calc R
C42 C 0.6313(3) -0.0398(2) 0.8630(2) 0.0185(7) Uani 1 1 d .
C43 C 0.5738(3) -0.1037(3) 0.9353(3) 0.0219(8) Uani 1 1 d .
C44 C 0.7154(3) -0.0331(3) 0.9750(2) 0.0206(8) Uani 1 1 d .
C45 C 0.7036(3) -0.0048(2) 0.8830(2) 0.0175(7) Uani 1 1 d .
C46 C 0.5892(3) -0.1330(3) 1.0283(3) 0.0263(8) Uani 1 1 d .
H46A H 0.5514 -0.1773 1.0776 0.032 Uiso 1 1 calc R
C47 C 0.7400(3) 0.5848(3) 0.5397(3) 0.0303(9) Uani 1 1 d .
H47A H 0.7313 0.6237 0.5790 0.036 Uiso 1 1 calc R
C48 C 0.8102(3) 0.5108(3) 0.4289(3) 0.0367(10) Uani 1 1 d .
H48A H 0.8589 0.4864 0.3766 0.044 Uiso 1 1 calc R
C49 C 0.7094(4) 0.4979(3) 0.4766(3) 0.0377(10) Uani 1 1 d .
H49A H 0.6743 0.4624 0.4630 0.045 Uiso 1 1 calc R
C50 C 0.9602(4) 0.0857(3) 0.5846(3) 0.0387(10) Uani 1 1 d .
H50A H 0.9932 0.0145 0.5952 0.046 Uiso 1 1 calc R
C51 C 0.9429(4) 0.2475(4) 0.5407(3) 0.0470(12) Uani 1 1 d .
H51A H 0.9592 0.3101 0.5154 0.056 Uiso 1 1 calc R
C52 C 0.8412(4) 0.2333(3) 0.5846(3) 0.0405(11) Uani 1 1 d .
H52A H 0.7727 0.2857 0.5951 0.049 Uiso 1 1 calc R
O1 O 0.06113(18) 0.26645(17) 0.78007(16) 0.0190(5) Uani 1 1 d .
O2 O 0.0832(2) 0.07943(19) 0.80991(18) 0.0288(6) Uani 1 1 d .
H2B H 0.0875 0.1385 0.7927 0.043 Uiso 1 1 calc R
O3 O 0.0634(2) -0.25212(18) 1.05977(16) 0.0233(6) Uani 1 1 d .
H3A H 0.0173 -0.2565 1.1123 0.035 Uiso 1 1 calc R
O4 O 0.50940(19) 0.39523(17) 0.63013(16) 0.0201(5) Uani 1 1 d .
O5 O 0.5360(2) 0.28345(18) 0.78414(16) 0.0238(6) Uani 1 1 d .
O6 O 0.59105(19) 0.21545(17) 0.65113(17) 0.0206(5) Uani 1 1 d .
O7 O 0.5593(2) -0.13972(19) 0.57275(19) 0.0303(6) Uani 1 1 d .
O8 O 0.4974(2) -0.28608(17) 0.67040(17) 0.0242(6) Uani 1 1 d .
O9 O 0.4366(2) -0.18532(19) 0.52731(18) 0.0299(6) Uani 1 1 d .
O10 O -0.1245(2) -0.10428(19) 0.68976(18) 0.0315(6) Uani 1 1 d .
O11 O -0.0233(2) -0.2821(2) 0.70651(19) 0.0324(6) Uani 1 1 d .
O12 O -0.2185(2) -0.2315(2) 0.7855(2) 0.0330(7) Uani 1 1 d .
O13 O 0.4342(2) 0.62759(18) 0.54623(17) 0.0266(6) Uani 1 1 d .
H13A H 0.4403 0.6854 0.5362 0.032 Uiso 1 1 d R
H13B H 0.4673 0.6186 0.4920 0.032 Uiso 1 1 d R
O14 O 0.7236(2) 0.05164(19) 0.56862(17) 0.0282(6) Uani 1 1 d .
H14B H 0.6687 0.0911 0.5440 0.034 Uiso 1 1 d R
H14C H 0.7213 -0.0047 0.5694 0.034 Uiso 1 1 d R
O1W O 1.0332(2) 0.5948(2) 0.36558(19) 0.0343(7) Uani 1 1 d .
H1WA H 1.0144 0.6355 0.3152 0.041 Uiso 1 1 d R
H1WB H 1.0449 0.5412 0.3516 0.041 Uiso 1 1 d R
O2W O 1.2391(2) 0.1442(2) 0.4250(2) 0.0373(7) Uani 1 1 d .
H2WA H 1.3013 0.1467 0.4254 0.045 Uiso 1 1 d R
H2WB H 1.2357 0.1597 0.3684 0.045 Uiso 1 1 d R
O3W O 0.6695(2) 0.6538(2) 0.7656(2) 0.0413(7) Uani 1 1 d .
H3WA H 0.6112 0.6830 0.7439 0.050 Uiso 1 1 d R
H3WB H 0.6577 0.7003 0.7897 0.050 Uiso 1 1 d R
O4W O 0.8961(3) 0.5856(3) 0.6759(4) 0.0996(17) Uani 1 1 d .
H4WA H 0.9357 0.6215 0.6689 0.119 Uiso 1 1 d R
H4WB H 0.8279 0.6027 0.7055 0.119 Uiso 1 1 d R
O5W O 0.1498(5) 0.8269(4) 0.6086(4) 0.1282(19) Uiso 1 1 d .
H6 H 0.890(4) 0.583(3) 0.454(3) 0.041(12) Uiso 1 1 d .
H8 H 1.0904(19) 0.140(4) 0.513(4) 0.082(19) Uiso 1 1 d D
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
N5 Cu1 O13 92.09(12) . .
N5 Cu1 N2 173.47(12) . .
O13 Cu1 N2 90.94(11) . .
N5 Cu1 N1 94.72(12) . .
O13 Cu1 N1 172.44(11) . .
N2 Cu1 N1 81.95(12) . .
N5 Cu1 O4 96.41(11) . .
O13 Cu1 O4 89.32(9) . .
N2 Cu1 O4 89.40(10) . .
N1 Cu1 O4 93.16(10) . .
N7 Cu2 O14 90.09(12) . .
N7 Cu2 N4 173.48(12) . .
O14 Cu2 N4 94.71(11) . .
N7 Cu2 N3 92.60(12) . .
O14 Cu2 N3 169.78(11) . .
N4 Cu2 N3 81.91(11) . .
N7 Cu2 O6 93.84(11) . .
O14 Cu2 O6 82.90(9) . .
N4 Cu2 O6 91.13(10) . .
N3 Cu2 O6 106.73(10) . .
O5 S1 O6 114.51(14) . .
O5 S1 O4 112.60(14) . .
O6 S1 O4 109.57(14) . .
O5 S1 C3 107.23(15) . .
O6 S1 C3 106.24(15) . .
O4 S1 C3 106.12(14) . .
O7 S2 O8 112.95(15) . .
O7 S2 O9 111.48(16) . .
O8 S2 O9 111.44(15) . .
O7 S2 C9 106.00(15) . .
O8 S2 C9 107.70(16) . .
O9 S2 C9 106.86(15) . .
O12 S3 O10 112.93(16) . .
O12 S3 O11 111.60(16) . .
O10 S3 O11 111.68(17) . .
O12 S3 C15 107.74(16) . .
O10 S3 C15 106.42(15) . .
O11 S3 C15 106.00(15) . .
C22 N1 C33 118.3(3) . .
C22 N1 Cu1 128.9(3) . .
C33 N1 Cu1 112.6(2) . .
C29 N2 C30 118.2(3) . .
C29 N2 Cu1 129.1(3) . .
C30 N2 Cu1 112.8(2) . .
C34 N3 C45 117.6(3) . .
C34 N3 Cu2 130.2(2) . .
C45 N3 Cu2 111.9(2) . .
C41 N4 C42 117.7(3) . .
C41 N4 Cu2 130.1(3) . .
C42 N4 Cu2 111.9(2) . .
C47 N5 C49 105.1(3) . .
C47 N5 Cu1 128.0(3) . .
C49 N5 Cu1 126.9(3) . .
C47 N6 C48 107.4(3) . .
C50 N7 C52 105.3(3) . .
C50 N7 Cu2 127.6(3) . .
C52 N7 Cu2 126.8(3) . .
C50 N8 C51 108.0(4) . .
C2 C1 C19 119.1(3) . .
C2 C1 C18 120.0(3) . 2_557
C19 C1 C18 120.9(3) . 2_557
C3 C2 C1 120.4(3) . .
C4 C3 C2 120.8(3) . .
C4 C3 S1 119.9(3) . .
C2 C3 S1 119.3(3) . .
C3 C4 C5 120.2(3) . .
C4 C5 C19 119.4(3) . .
C4 C5 C6 120.3(3) . .
C19 C5 C6 120.2(3) . .
C5 C6 C7 115.7(3) . .
C8 C7 C20 118.4(3) . .
C8 C7 C6 119.7(3) . .
C20 C7 C6 121.9(3) . .
C7 C8 C9 121.0(3) . .
C10 C9 C8 120.0(3) . .
C10 C9 S2 121.1(3) . .
C8 C9 S2 118.8(3) . .
C11 C10 C9 120.4(3) . .
C10 C11 C20 119.3(3) . .
C10 C11 C12 120.3(3) . .
C20 C11 C12 120.0(3) . .
C13 C12 C11 119.5(3) . .
C14 C13 C21 118.6(3) . .
C14 C13 C12 124.7(3) . .
C21 C13 C12 116.6(3) . .
C13 C14 C15 120.5(3) . .
C16 C15 C14 120.1(3) . .
C16 C15 S3 121.9(3) . .
C14 C15 S3 117.6(3) . .
C15 C16 C17 121.2(3) . .
C16 C17 C21 117.9(3) . .
C16 C17 C18 121.4(3) . .
C21 C17 C18 120.5(3) . .
C1 C18 C17 117.2(3) 2_557 .
O1 C19 C1 120.9(3) . .
O1 C19 C5 119.1(3) . .
C1 C19 C5 120.1(3) . .
O2 C20 C11 116.7(3) . .
O2 C20 C7 122.5(3) . .
C11 C20 C7 120.8(3) . .
O3 C21 C17 122.6(3) . .
O3 C21 C13 115.7(3) . .
C17 C21 C13 121.7(3) . .
N1 C22 C23 121.8(4) . .
C24 C23 C22 120.5(4) . .
C23 C24 C32 119.2(4) . .
C26 C25 C32 121.8(4) . .
C25 C26 C31 121.3(4) . .
C28 C27 C31 120.1(4) . .
C27 C28 C29 119.7(4) . .
N2 C29 C28 121.9(4) . .
N2 C30 C31 123.4(3) . .
N2 C30 C33 116.3(3) . .
C31 C30 C33 120.3(3) . .
C30 C31 C27 116.8(4) . .
C30 C31 C26 117.9(4) . .
C27 C31 C26 125.3(4) . .
C33 C32 C24 116.8(4) . .
C33 C32 C25 118.5(4) . .
C24 C32 C25 124.8(4) . .
N1 C33 C32 123.5(3) . .
N1 C33 C30 116.3(3) . .
C32 C33 C30 120.2(3) . .
N3 C34 C35 123.1(3) . .
C36 C35 C34 119.3(3) . .
C35 C36 C44 119.7(3) . .
C46 C37 C44 120.9(3) . .
C40 C39 C43 119.8(3) . .
C39 C40 C41 119.7(3) . .
N4 C41 C40 122.5(4) . .
N4 C42 C43 123.6(3) . .
N4 C42 C45 116.6(3) . .
C43 C42 C45 119.7(3) . .
C42 C43 C39 116.6(3) . .
C42 C43 C46 118.8(3) . .
C39 C43 C46 124.6(3) . .
C45 C44 C36 116.8(3) . .
C45 C44 C37 118.8(3) . .
C36 C44 C37 124.3(3) . .
N3 C45 C44 123.4(3) . .
N3 C45 C42 116.3(3) . .
C44 C45 C42 120.2(3) . .
C37 C46 C43 121.4(3) . .
N5 C47 N6 111.5(4) . .
C49 C48 N6 106.6(4) . .
C48 C49 N5 109.4(4) . .
N7 C50 N8 111.1(4) . .
C52 C51 N8 105.7(4) . .
C51 C52 N7 109.9(4) . .
S1 O4 Cu1 131.83(14) . .
S1 O6 Cu2 136.35(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.962(3) .
Cu1 O13 1.990(2) .
Cu1 N2 2.009(3) .
Cu1 N1 2.015(3) .
Cu1 O4 2.384(2) .
Cu2 N7 1.966(3) .
Cu2 O14 2.008(2) .
Cu2 N4 2.018(3) .
Cu2 N3 2.021(3) .
Cu2 O6 2.297(2) .
S1 O5 1.439(2) .
S1 O6 1.455(2) .
S1 O4 1.487(2) .
S1 C3 1.773(3) .
S2 O7 1.446(3) .
S2 O8 1.457(2) .
S2 O9 1.461(3) .
S2 C9 1.755(3) .
S3 O12 1.454(3) .
S3 O10 1.458(3) .
S3 O11 1.460(3) .
S3 C15 1.764(3) .
N1 C22 1.328(4) .
N1 C33 1.355(5) .
N2 C29 1.328(4) .
N2 C30 1.355(5) .
N3 C34 1.320(4) .
N3 C45 1.362(4) .
N4 C41 1.323(4) .
N4 C42 1.359(4) .
N5 C47 1.318(5) .
N5 C49 1.366(5) .
N6 C47 1.323(5) .
N6 C48 1.351(5) .
N7 C50 1.322(5) .
N7 C52 1.379(5) .
N8 C50 1.337(5) .
N8 C51 1.367(6) .
C1 C2 1.394(5) .
C1 C19 1.407(5) .
C1 C18 1.530(5) 2_557
C2 C3 1.386(5) .
C3 C4 1.382(5) .
C4 C5 1.390(4) .
C5 C19 1.410(5) .
C5 C6 1.520(4) .
C6 C7 1.521(4) .
C7 C8 1.382(5) .
C7 C20 1.413(5) .
C8 C9 1.393(5) .
C9 C10 1.389(5) .
C10 C11 1.386(5) .
C11 C20 1.396(5) .
C11 C12 1.512(5) .
C12 C13 1.506(4) .
C13 C14 1.382(4) .
C13 C21 1.410(5) .
C14 C15 1.397(4) .
C15 C16 1.384(5) .
C16 C17 1.395(5) .
C17 C21 1.398(4) .
C17 C18 1.531(4) .
C18 C1 1.530(5) 2_557
C19 O1 1.339(4) .
C20 O2 1.348(4) .
C21 O3 1.346(4) .
C22 C23 1.391(6) .
C23 C24 1.358(6) .
C24 C32 1.412(6) .
C25 C26 1.342(6) .
C25 C32 1.421(6) .
C26 C31 1.441(6) .
C27 C28 1.352(6) .
C27 C31 1.401(6) .
C28 C29 1.403(6) .
C30 C31 1.395(5) .
C30 C33 1.437(5) .
C32 C33 1.393(5) .
C34 C35 1.399(5) .
C35 C36 1.367(5) .
C36 C44 1.404(5) .
C37 C46 1.352(5) .
C37 C44 1.428(5) .
C39 C40 1.357(5) .
C39 C43 1.406(5) .
C40 C41 1.397(5) .
C42 C43 1.398(5) .
C42 C45 1.434(4) .
C43 C46 1.433(5) .
C44 C45 1.402(5) .
C48 C49 1.346(6) .
C51 C52 1.354(6) .
