#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031886.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_7031886
loop_
_publ_author_name
'Koike, Shiori'
'Hirakawa, Takeshi'
'Yamanishi, Katsunori'
'Kondo, Mitsuru'
_publ_section_title
;
 Two new coordination polymers, a trinuclear metal complex and their
 interconversion depending on the solvent.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12832
_journal_paper_doi               10.1039/c4dt01644k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C78 H88 Cu3 N22 S6'
_chemical_formula_sum            'C78 H88 Cu3 N22 S6'
_chemical_formula_weight         1716.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.281(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   33.693(3)
_cell_length_b                   15.1759(16)
_cell_length_c                   15.8193(14)
_cell_measurement_reflns_used    6491
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.19
_cell_volume                     8082.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30371
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3572.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7824
_refine_ls_number_restraints     21
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?²(Fo²)+(0.0174P)²+13.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                4342
_reflns_number_total             7825
_reflns_threshold_expression     F²>2.0?(F²)
_cod_duplicate_entry             7031664
_cod_data_source_file            c4dt01644k2.cif
_cod_data_source_block           Compound-3
_cod_original_cell_volume        8082.2(13)
_cod_database_code               7031886
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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 0.7500 0.2500 0.5000 0.0336(3) Uani 1.0 4 d .
Cu2 Cu 0.57843(2) 0.41089(4) 0.28169(4) 0.0414(2) Uani 1.0 8 d .
S1 S 0.71823(5) 0.39669(9) 0.37681(11) 0.0522(5) Uani 1.0 8 d .
S2 S 0.60116(5) 0.11251(9) 0.20476(10) 0.0514(5) Uani 1.0 8 d .
S3a S 0.5916(8) 0.7050(6) 0.3561(15) 0.042(3) Uani 0.5000 8 d .
S3b S 0.5861(8) 0.7047(6) 0.3659(16) 0.055(6) Uani 0.5000 8 d .
N1 N 0.70363(12) 0.1727(3) 0.4719(3) 0.0341(11) Uani 1.0 8 d .
N2 N 0.65598(12) 0.0771(3) 0.4919(3) 0.0356(11) Uani 1.0 8 d .
N3 N 0.53692(13) 0.3734(3) 0.3594(3) 0.0459(13) Uani 1.0 8 d .
N4 N 0.49898(13) 0.2868(3) 0.4350(3) 0.0447(13) Uani 1.0 8 d .
N5 N 0.77991(12) 0.2044(3) 0.4032(3) 0.0299(10) Uani 1.0 8 d .
N6 N 0.79805(12) 0.1767(3) 0.2734(3) 0.0325(11) Uani 1.0 8 d .
N7 N 0.60728(13) 0.4495(3) 0.1792(3) 0.0367(11) Uani 1.0 8 d .
N8 N 0.64751(13) 0.4410(3) 0.0756(3) 0.0347(11) Uani 1.0 8 d .
N9 N 0.63575(16) 0.4032(4) 0.3624(3) 0.0559(14) Uani 1.0 8 d .
N10 N 0.58383(15) 0.2866(3) 0.2431(3) 0.0572(15) Uani 1.0 8 d .
N11 N 0.56821(15) 0.5359(3) 0.3071(4) 0.0559(15) Uani 1.0 8 d .
C1 C 0.68863(15) 0.1154(4) 0.5257(4) 0.0361(13) Uani 1.0 8 d .
C2 C 0.64906(16) 0.1103(4) 0.4130(4) 0.0437(14) Uani 1.0 8 d .
C3 C 0.67909(15) 0.1699(4) 0.4013(4) 0.0382(14) Uani 1.0 8 d .
C4 C 0.62904(15) 0.0151(3) 0.5353(4) 0.0427(15) Uani 1.0 8 d .
C5 C 0.58758(15) 0.0520(3) 0.5292(4) 0.0343(13) Uani 1.0 8 d .
C6 C 0.56225(15) 0.0271(4) 0.4606(4) 0.0364(13) Uani 1.0 8 d .
C7 C 0.52758(15) 0.0767(4) 0.4436(4) 0.0358(13) Uani 1.0 8 d .
C8 C 0.51837(16) 0.1457(4) 0.4976(4) 0.0362(13) Uani 1.0 8 d .
C9 C 0.54225(16) 0.1650(4) 0.5700(4) 0.0380(14) Uani 1.0 8 d .
C10 C 0.57719(16) 0.1181(4) 0.5861(4) 0.0349(13) Uani 1.0 8 d .
C11 C 0.57143(17) -0.0509(4) 0.4042(4) 0.0504(17) Uani 1.0 8 d .
C12 C 0.50256(17) 0.0563(4) 0.3652(4) 0.0522(16) Uani 1.0 8 d .
C13 C 0.53101(18) 0.2393(4) 0.6290(4) 0.0558(17) Uani 1.0 8 d .
C14 C 0.60391(17) 0.1408(4) 0.6618(4) 0.0505(16) Uani 1.0 8 d .
C15 C 0.48422(16) 0.2060(4) 0.4736(4) 0.0484(16) Uani 1.0 8 d .
C16 C 0.53021(18) 0.2929(4) 0.3845(4) 0.0493(16) Uani 1.0 8 d .
C17 C 0.4840(2) 0.3695(4) 0.4400(5) 0.076(3) Uani 1.0 8 d .
C18 C 0.50730(19) 0.4230(4) 0.3933(5) 0.070(3) Uani 1.0 8 d .
C19 C 0.76942(15) 0.2094(3) 0.3219(4) 0.0346(13) Uani 1.0 8 d .
C20 C 0.82868(15) 0.1509(4) 0.3262(4) 0.0358(13) Uani 1.0 8 d .
C21 C 0.81761(15) 0.1679(3) 0.4066(4) 0.0350(13) Uani 1.0 8 d .
C22 C 0.79685(15) 0.1756(3) 0.1807(3) 0.0349(13) Uani 1.0 8 d .
C23 C 0.76582(15) 0.2372(4) 0.1431(3) 0.0316(12) Uani 1.0 8 d .
C24 C 0.77299(16) 0.3276(4) 0.1452(4) 0.0367(13) Uani 1.0 8 d .
C25 C 0.74503(16) 0.3864(4) 0.1107(4) 0.0343(13) Uani 1.0 8 d .
C26 C 0.71055(15) 0.3537(3) 0.0712(3) 0.0327(13) Uani 1.0 8 d .
C27 C 0.70209(15) 0.2622(4) 0.0708(3) 0.0332(13) Uani 1.0 8 d .
C28 C 0.73001(15) 0.2054(3) 0.1093(3) 0.0307(12) Uani 1.0 8 d .
C29 C 0.81073(16) 0.3640(4) 0.1872(4) 0.0439(15) Uani 1.0 8 d .
C30 C 0.75156(17) 0.4845(4) 0.1198(4) 0.0490(16) Uani 1.0 8 d .
C31 C 0.66383(16) 0.2275(4) 0.0331(4) 0.0461(15) Uani 1.0 8 d .
C32 C 0.71897(16) 0.1075(3) 0.1132(4) 0.0435(15) Uani 1.0 8 d .
C33 C 0.68168(15) 0.4151(4) 0.0245(4) 0.0374(14) Uani 1.0 8 d .
C34 C 0.64047(16) 0.4135(3) 0.1540(4) 0.0382(14) Uani 1.0 8 d .
C35 C 0.59274(16) 0.5022(4) 0.1136(4) 0.0405(14) Uani 1.0 8 d .
C36 C 0.61762(16) 0.4961(4) 0.0486(4) 0.0385(14) Uani 1.0 8 d .
C37 C 0.67022(18) 0.4007(4) 0.3675(4) 0.0433(15) Uani 1.0 8 d .
C38 C 0.59154(16) 0.2151(3) 0.2271(4) 0.0406(14) Uani 1.0 8 d .
C39 C 0.57684(16) 0.6058(4) 0.3300(4) 0.0418(14) Uani 1.0 8 d .
H1 H 0.6996 0.1033 0.5807 0.0434 Uiso 1.0 8 calc R
H2 H 0.6279 0.0954 0.3741 0.0524 Uiso 1.0 8 calc R
H3 H 0.6823 0.2039 0.3516 0.0458 Uiso 1.0 8 calc R
H4A H 0.6379 0.0084 0.5954 0.0513 Uiso 1.0 8 calc R
H4B H 0.6297 -0.0436 0.5080 0.0513 Uiso 1.0 8 calc R
H11A H 0.5911 -0.0890 0.4331 0.0605 Uiso 1.0 8 calc R
H11B H 0.5820 -0.0295 0.3511 0.0605 Uiso 1.0 8 calc R
H11C H 0.5471 -0.0846 0.3918 0.0605 Uiso 1.0 8 calc R
H12A H 0.5022 0.1074 0.3274 0.0627 Uiso 1.0 8 calc R
H12B H 0.4754 0.0425 0.3809 0.0627 Uiso 1.0 8 calc R
H12C H 0.5138 0.0055 0.3363 0.0627 Uiso 1.0 8 calc R
H13A H 0.5515 0.2852 0.6289 0.0670 Uiso 1.0 8 calc R
H13B H 0.5289 0.2163 0.6865 0.0670 Uiso 1.0 8 calc R
H13C H 0.5054 0.2644 0.6096 0.0670 Uiso 1.0 8 calc R
H14A H 0.5895 0.1320 0.7137 0.0606 Uiso 1.0 8 calc R
H14B H 0.6122 0.2026 0.6581 0.0606 Uiso 1.0 8 calc R
H14C H 0.6274 0.1027 0.6628 0.0606 Uiso 1.0 8 calc R
H15A H 0.4657 0.1756 0.4332 0.0581 Uiso 1.0 8 calc R
H15B H 0.4695 0.2210 0.5247 0.0581 Uiso 1.0 8 calc R
H16 H 0.5457 0.2437 0.3688 0.0592 Uiso 1.0 8 calc R
H17 H 0.4615 0.3870 0.4703 0.0910 Uiso 1.0 8 calc R
H18 H 0.5037 0.4846 0.3855 0.0840 Uiso 1.0 8 calc R
H19 H 0.7449 0.2329 0.3003 0.0415 Uiso 1.0 8 calc R
H20 H 0.8531 0.1258 0.3102 0.0430 Uiso 1.0 8 calc R
H21 H 0.8332 0.1566 0.4567 0.0420 Uiso 1.0 8 calc R
H22A H 0.7912 0.1149 0.1606 0.0419 Uiso 1.0 8 calc R
H22B H 0.8232 0.1928 0.1607 0.0419 Uiso 1.0 8 calc R
H29A H 0.8252 0.3986 0.1460 0.0527 Uiso 1.0 8 calc R
H29B H 0.8275 0.3152 0.2079 0.0527 Uiso 1.0 8 calc R
H29C H 0.8040 0.4018 0.2347 0.0527 Uiso 1.0 8 calc R
H30A H 0.7763 0.5010 0.0933 0.0587 Uiso 1.0 8 calc R
H30B H 0.7534 0.5001 0.1800 0.0587 Uiso 1.0 8 calc R
H30C H 0.7293 0.5162 0.0921 0.0587 Uiso 1.0 8 calc R
H31A H 0.6514 0.1885 0.0737 0.0553 Uiso 1.0 8 calc R
H31B H 0.6690 0.1946 -0.0186 0.0553 Uiso 1.0 8 calc R
H31C H 0.6459 0.2769 0.0193 0.0553 Uiso 1.0 8 calc R
H32A H 0.6904 0.1017 0.1216 0.0522 Uiso 1.0 8 calc R
H32B H 0.7339 0.0795 0.1603 0.0522 Uiso 1.0 8 calc R
H32C H 0.7255 0.0788 0.0600 0.0522 Uiso 1.0 8 calc R
H33A H 0.6961 0.4688 0.0078 0.0448 Uiso 1.0 8 calc R
H33B H 0.6715 0.3857 -0.0279 0.0448 Uiso 1.0 8 calc R
H34 H 0.6568 0.3742 0.1865 0.0459 Uiso 1.0 8 calc R
H35 H 0.5693 0.5369 0.1141 0.0486 Uiso 1.0 8 calc R
H36 H 0.6148 0.5244 -0.0048 0.0462 Uiso 1.0 8 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N1 180.0(3) yes . 7_656
N1 Cu1 N5 92.28(17) yes . .
N1 Cu1 N5 87.72(17) yes . 7_656
N1 Cu1 N5 87.72(17) yes 7_656 .
N1 Cu1 N5 92.28(17) yes 7_656 7_656
N5 Cu1 N5 180.0(3) yes . 7_656
N3 Cu2 N7 163.67(18) yes . .
N3 Cu2 N9 103.96(19) yes . .
N3 Cu2 N10 89.6(2) yes . .
N3 Cu2 N11 91.0(2) yes . .
N7 Cu2 N9 92.33(18) yes . .
N7 Cu2 N10 88.63(19) yes . .
N7 Cu2 N11 88.72(19) yes . .
N9 Cu2 N10 92.16(19) yes . .
N9 Cu2 N11 94.9(2) yes . .
N10 Cu2 N11 172.5(2) yes . .
Cu1 N1 C1 123.8(4) yes . .
Cu1 N1 C3 130.3(4) yes . .
C1 N1 C3 105.7(4) yes . .
C1 N2 C2 108.4(5) yes . .
C1 N2 C4 126.5(5) yes . .
C2 N2 C4 124.8(5) yes . .
Cu2 N3 C16 126.3(4) yes . .
Cu2 N3 C18 128.7(4) yes . .
C16 N3 C18 104.9(5) yes . .
C15 N4 C16 126.1(5) yes . .
C15 N4 C17 128.1(5) yes . .
C16 N4 C17 105.8(5) yes . .
Cu1 N5 C19 127.2(4) yes . .
Cu1 N5 C21 126.9(4) yes . .
C19 N5 C21 105.6(5) yes . .
C19 N6 C20 107.4(5) yes . .
C19 N6 C22 125.5(4) yes . .
C20 N6 C22 127.0(5) yes . .
Cu2 N7 C34 124.4(4) yes . .
Cu2 N7 C35 127.2(4) yes . .
C34 N7 C35 107.0(5) yes . .
C33 N8 C34 126.2(5) yes . .
C33 N8 C36 124.8(5) yes . .
C34 N8 C36 108.9(5) yes . .
Cu2 N9 C37 149.9(5) yes . .
Cu2 N10 C38 171.0(5) yes . .
Cu2 N11 C39 154.7(5) yes . .
N1 C1 N2 110.8(5) yes . .
N2 C2 C3 105.6(5) yes . .
N1 C3 C2 109.6(5) yes . .
N2 C4 C5 108.4(4) yes . .
C4 C5 C6 118.9(5) yes . .
C4 C5 C10 118.7(5) yes . .
C6 C5 C10 121.9(5) yes . .
C5 C6 C7 118.6(5) yes . .
C5 C6 C11 122.0(5) yes . .
C7 C6 C11 119.4(5) yes . .
C6 C7 C8 119.2(5) yes . .
C6 C7 C12 118.7(5) yes . .
C8 C7 C12 122.0(5) yes . .
C7 C8 C9 121.5(5) yes . .
C7 C8 C15 119.2(5) yes . .
C9 C8 C15 119.1(5) yes . .
C8 C9 C10 119.7(5) yes . .
C8 C9 C13 120.4(5) yes . .
C10 C9 C13 119.8(5) yes . .
C5 C10 C9 118.7(5) yes . .
C5 C10 C14 121.1(5) yes . .
C9 C10 C14 120.1(5) yes . .
N4 C15 C8 110.2(5) yes . .
N3 C16 N4 113.1(5) yes . .
N4 C17 C18 107.2(6) yes . .
N3 C18 C17 109.0(6) yes . .
N5 C19 N6 111.2(5) yes . .
N6 C20 C21 106.8(5) yes . .
N5 C21 C20 108.9(5) yes . .
N6 C22 C23 112.3(4) yes . .
C22 C23 C24 119.0(5) yes . .
C22 C23 C28 121.1(5) yes . .
C24 C23 C28 119.9(5) yes . .
C23 C24 C25 120.5(5) yes . .
C23 C24 C29 120.7(5) yes . .
C25 C24 C29 118.8(5) yes . .
C24 C25 C26 119.2(5) yes . .
C24 C25 C30 120.0(5) yes . .
C26 C25 C30 120.7(5) yes . .
C25 C26 C27 121.1(5) yes . .
C25 C26 C33 120.5(5) yes . .
C27 C26 C33 118.3(5) yes . .
C26 C27 C28 118.1(5) yes . .
C26 C27 C31 121.1(5) yes . .
C28 C27 C31 120.8(5) yes . .
C23 C28 C27 120.9(5) yes . .
C23 C28 C32 122.0(5) yes . .
C27 C28 C32 117.0(5) yes . .
N8 C33 C26 113.2(4) yes . .
N7 C34 N8 109.5(5) yes . .
N7 C35 C36 108.5(5) yes . .
N8 C36 C35 106.0(5) yes . .
S1 C37 N9 178.8(6) yes . .
S2 C38 N10 178.3(6) yes . .
S3a C39 N11 175.4(11) yes . .
S3b C39 N11 175.9(11) yes . .
N1 C1 H1 124.613 no . .
N2 C1 H1 124.607 no . .
N2 C2 H2 127.214 no . .
C3 C2 H2 127.232 no . .
N1 C3 H3 125.218 no . .
C2 C3 H3 125.206 no . .
N2 C4 H4A 109.994 no . .
N2 C4 H4B 110.007 no . .
C5 C4 H4A 110.020 no . .
C5 C4 H4B 110.014 no . .
H4A C4 H4B 108.366 no . .
C6 C11 H11A 109.470 no . .
C6 C11 H11B 109.468 no . .
C6 C11 H11C 109.473 no . .
H11A C11 H11B 109.473 no . .
H11A C11 H11C 109.472 no . .
H11B C11 H11C 109.471 no . .
C7 C12 H12A 109.466 no . .
C7 C12 H12B 109.463 no . .
C7 C12 H12C 109.482 no . .
H12A C12 H12B 109.469 no . .
H12A C12 H12C 109.477 no . .
H12B C12 H12C 109.471 no . .
C9 C13 H13A 109.469 no . .
C9 C13 H13B 109.475 no . .
C9 C13 H13C 109.471 no . .
H13A C13 H13B 109.463 no . .
H13A C13 H13C 109.467 no . .
H13B C13 H13C 109.482 no . .
C10 C14 H14A 109.465 no . .
C10 C14 H14B 109.478 no . .
C10 C14 H14C 109.470 no . .
H14A C14 H14B 109.476 no . .
H14A C14 H14C 109.474 no . .
H14B C14 H14C 109.464 no . .
N4 C15 H15A 109.626 no . .
N4 C15 H15B 109.624 no . .
C8 C15 H15A 109.629 no . .
C8 C15 H15B 109.627 no . .
H15A C15 H15B 108.129 no . .
N3 C16 H16 123.446 no . .
N4 C16 H16 123.463 no . .
N4 C17 H17 126.425 no . .
C18 C17 H17 126.418 no . .
N3 C18 H18 125.478 no . .
C17 C18 H18 125.488 no . .
N5 C19 H19 124.389 no . .
N6 C19 H19 124.401 no . .
N6 C20 H20 126.596 no . .
C21 C20 H20 126.605 no . .
N5 C21 H21 125.541 no . .
C20 C21 H21 125.530 no . .
N6 C22 H22A 109.158 no . .
N6 C22 H22B 109.149 no . .
C23 C22 H22A 109.141 no . .
C23 C22 H22B 109.142 no . .
H22A C22 H22B 107.867 no . .
C24 C29 H29A 109.474 no . .
C24 C29 H29B 109.467 no . .
C24 C29 H29C 109.490 no . .
H29A C29 H29B 109.460 no . .
H29A C29 H29C 109.471 no . .
H29B C29 H29C 109.466 no . .
C25 C30 H30A 109.481 no . .
C25 C30 H30B 109.473 no . .
C25 C30 H30C 109.477 no . .
H30A C30 H30B 109.472 no . .
H30A C30 H30C 109.466 no . .
H30B C30 H30C 109.458 no . .
C27 C31 H31A 109.473 no . .
C27 C31 H31B 109.485 no . .
C27 C31 H31C 109.462 no . .
H31A C31 H31B 109.474 no . .
H31A C31 H31C 109.467 no . .
H31B C31 H31C 109.467 no . .
C28 C32 H32A 109.463 no . .
C28 C32 H32B 109.477 no . .
C28 C32 H32C 109.480 no . .
H32A C32 H32B 109.466 no . .
H32A C32 H32C 109.464 no . .
H32B C32 H32C 109.476 no . .
N8 C33 H33A 108.945 no . .
N8 C33 H33B 108.949 no . .
C26 C33 H33A 108.947 no . .
C26 C33 H33B 108.941 no . .
H33A C33 H33B 107.758 no . .
N7 C34 H34 125.223 no . .
N8 C34 H34 125.249 no . .
N7 C35 H35 125.741 no . .
C36 C35 H35 125.739 no . .
N8 C36 H36 126.980 no . .
C35 C36 H36 126.976 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 N1 1.990(4) yes .
Cu1 N1 1.990(4) yes 7_656
Cu1 N5 1.991(4) yes .
Cu1 N5 1.991(4) yes 7_656
Cu2 N3 1.982(5) yes .
Cu2 N7 2.011(5) yes .
Cu2 N9 2.275(6) yes .
Cu2 N10 1.994(5) yes .
Cu2 N11 1.972(5) yes .
S1 C37 1.620(7) yes .
S2 C38 1.632(5) yes .
S3a C39 1.634(13) yes .
S3b C39 1.631(14) yes .
N1 C1 1.331(7) yes .
N1 C3 1.364(7) yes .
N2 C1 1.337(7) yes .
N2 C2 1.357(7) yes .
N2 C4 1.493(7) yes .
N3 C16 1.307(7) yes .
N3 C18 1.377(8) yes .
N4 C15 1.467(7) yes .
N4 C16 1.349(8) yes .
N4 C17 1.357(8) yes .
N5 C19 1.322(7) yes .
N5 C21 1.385(7) yes .
N6 C19 1.350(7) yes .
N6 C20 1.359(7) yes .
N6 C22 1.466(7) yes .
N7 C34 1.320(7) yes .
N7 C35 1.384(7) yes .
N8 C33 1.486(7) yes .
N8 C34 1.339(7) yes .
N8 C36 1.364(7) yes .
N9 C37 1.162(8) yes .
N10 C38 1.146(7) yes .
N11 C39 1.154(7) yes .
C2 C3 1.375(8) yes .
C4 C5 1.504(7) yes .
C5 C6 1.404(8) yes .
C5 C10 1.401(7) yes .
C6 C7 1.407(7) yes .
C6 C11 1.523(8) yes .
C7 C8 1.393(8) yes .
C7 C12 1.504(8) yes .
C8 C9 1.405(8) yes .
C8 C15 1.507(8) yes .
C9 C10 1.390(8) yes .
C9 C13 1.522(8) yes .
C10 C14 1.509(8) yes .
C17 C18 1.366(10) yes .
C20 C21 1.364(8) yes .
C22 C23 1.507(7) yes .
C23 C24 1.394(7) yes .
C23 C28 1.387(7) yes .
C24 C25 1.393(8) yes .
C24 C29 1.515(8) yes .
C25 C26 1.389(8) yes .
C25 C30 1.512(7) yes .
C26 C27 1.418(7) yes .
C26 C33 1.518(7) yes .
C27 C28 1.397(7) yes .
C27 C31 1.494(8) yes .
C28 C32 1.533(7) yes .
C35 C36 1.355(8) yes .
C1 H1 0.950 no .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4A 0.990 no .
C4 H4B 0.990 no .
C11 H11A 0.980 no .
C11 H11B 0.980 no .
C11 H11C 0.980 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13A 0.980 no .
C13 H13B 0.980 no .
C13 H13C 0.980 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22A 0.990 no .
C22 H22B 0.990 no .
C29 H29A 0.980 no .
C29 H29B 0.980 no .
C29 H29C 0.980 no .
C30 H30A 0.980 no .
C30 H30B 0.980 no .
C30 H30C 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C31 H31C 0.980 no .
C32 H32A 0.980 no .
C32 H32B 0.980 no .
C32 H32C 0.980 no .
C33 H33A 0.990 no .
C33 H33B 0.990 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 S1 3.1198(16) no .
Cu1 S1 3.1198(16) no 7_656
Cu1 C1 2.947(5) no 7_656
Cu1 C3 3.054(5) no 7_656
Cu1 C19 2.983(5) no 7_656
Cu1 C21 3.032(6) no 7_656
S1 N5 3.597(4) no .
S1 C1 3.446(6) no 7_656
S1 C19 3.454(5) no .
N1 C19 3.358(7) no .
N1 C21 3.190(7) no 7_656
N2 C6 3.266(7) no .
N2 C10 3.158(7) no .
N2 C14 3.408(8) no .
N4 C7 3.331(7) no .
N4 C9 3.140(7) no .
N4 C13 3.293(8) no .
N5 C1 3.127(6) no 7_656
N5 C3 3.436(7) no .
N6 C24 3.153(7) no .
N6 C28 3.422(7) no .
N6 C29 3.190(7) no .
N7 C39 3.544(7) no .
N8 C25 3.413(7) no .
N8 C27 3.281(7) no .
N8 C31 3.359(7) no .
N9 C34 3.311(8) no .
N10 C16 2.932(8) no .
N10 C34 3.092(8) no .
N11 C18 3.038(9) no .
N11 C35 3.242(8) no .
C1 C5 3.540(8) no .
C1 C21 3.468(7) no 7_656
C2 C5 2.958(8) no .
C2 C6 3.300(8) no .
C2 C11 3.580(8) no .
C3 C19 3.392(8) no .
C3 C37 3.555(8) no .
C4 C11 2.959(8) no .
C4 C14 2.915(8) no .
C5 C8 2.760(8) no .
C6 C9 2.814(8) no .
C7 C10 2.822(8) no .
C7 C16 3.413(8) no .
C8 C16 2.900(8) no .
C9 C16 3.529(8) no .
C11 C12 2.881(8) no .
C12 C15 2.927(8) no .
C13 C14 2.904(9) no .
C13 C15 2.911(8) no .
C16 C38 3.503(8) no .
C19 C23 2.857(7) no .
C19 C24 3.328(7) no .
C19 C28 3.566(7) no .
C19 C29 3.496(8) no .
C22 C29 2.898(7) no .
C22 C32 2.978(8) no .
C23 C26 2.779(7) no .
C24 C27 2.802(8) no .
C25 C28 2.793(7) no .
C26 C34 2.892(8) no .
C27 C34 3.397(8) no .
C29 C30 2.879(8) no .
C30 C33 2.940(8) no .
C31 C32 2.861(8) no .
C31 C33 2.914(8) no .
C31 C34 3.517(8) no .
C34 C37 3.490(8) no .
S2 C4 3.468(6) no 4_554
N1 C30 3.565(7) no 6_645
N5 C30 3.515(6) no 6_645
N9 C36 3.396(8) no 4_565
C4 S2 3.468(6) no 4_555
C7 C7 3.511(8) no 3_656
C17 C35 3.359(9) no 2_655
C18 C35 3.576(9) no 2_655
C20 C35 3.578(8) no 6_645
C20 C36 3.525(7) no 6_645
C21 C36 3.456(7) no 6_645
C23 C27 3.593(7) no 7_655
C27 C23 3.593(7) no 7_655
C30 N1 3.565(7) no 6_655
C30 N5 3.515(6) no 6_655
C35 C17 3.359(9) no 2_655
C35 C18 3.576(9) no 2_655
C35 C20 3.578(8) no 6_655
C36 N9 3.396(8) no 4_564
C36 C20 3.525(7) no 6_655
C36 C21 3.456(7) no 6_655
Cu1 H1 3.1048 no .
Cu1 H1 3.1048 no 7_656
Cu1 H3 3.2845 no .
Cu1 H3 3.2845 no 7_656
Cu1 H19 3.1669 no .
Cu1 H19 3.1669 no 7_656
Cu1 H21 3.2397 no .
Cu1 H21 3.2397 no 7_656
Cu2 H16 3.1097 no .
Cu2 H18 3.2601 no .
Cu2 H34 3.1419 no .
Cu2 H35 3.2735 no .
S1 H1 2.8220 no 7_656
S1 H3 3.1864 no .
S1 H19 2.9216 no .
S1 H21 3.3106 no 7_656
S2 H2 2.8043 no .
S2 H11B 3.2467 no .
S2 H31A 2.9624 no .
S2 H32A 3.3342 no .
N1 H2 3.1558 no .
N1 H19 3.2303 no .
N1 H21 3.1057 no 7_656
N2 H3 3.0932 no .
N2 H11A 3.4385 no .
N2 H14C 2.9318 no .
N3 H17 3.1510 no .
N4 H12A 3.2142 no .
N4 H13A 3.4798 no .
N4 H13C 2.7837 no .
N4 H18 3.1077 no .
N5 H1 3.0070 no 7_656
N5 H3 3.3585 no .
N5 H20 3.1553 no .
N6 H21 3.1036 no .
N6 H29B 2.5609 no .
N6 H29C 3.4781 no .
N6 H32B 3.1212 no .
N7 H36 3.1444 no .
N8 H30C 2.9828 no .
N8 H31C 2.6456 no .
N8 H35 3.0922 no .
N9 H3 3.4146 no .
N9 H21 3.1413 no 7_656
N9 H34 2.9324 no .
N10 H16 2.4954 no .
N10 H34 2.9658 no .
N11 H18 2.6632 no .
N11 H35 3.0546 no .
C1 H2 3.1046 no .
C1 H3 3.0649 no .
C1 H4A 2.6317 no .
C1 H4B 3.1304 no .
C1 H14C 3.0573 no .
C1 H21 3.5514 no 7_656
C2 H1 3.0974 no .
C2 H4A 3.3076 no .
C2 H4B 2.8656 no .
C2 H11B 3.2226 no .
C3 H1 3.0666 no .
C3 H19 2.9438 no .
C3 H21 3.4975 no 7_656
C4 H1 2.7980 no .
C4 H2 2.8247 no .
C4 H11A 2.5634 no .
C4 H11B 3.3296 no .
C4 H14B 3.5038 no .
C4 H14C 2.4183 no .
C5 H2 2.9264 no .
C5 H11A 2.6291 no .
C5 H11B 3.0748 no .
C5 H11C 3.2621 no .
C5 H14A 3.1596 no .
C5 H14B 3.1517 no .
C5 H14C 2.5757 no .
C6 H2 2.8433 no .
C6 H4A 3.2681 no .
C6 H4B 2.5950 no .
C6 H12A 3.1124 no .
C6 H12B 3.1487 no .
C6 H12C 2.5274 no .
C7 H11A 3.3117 no .
C7 H11B 2.8841 no .
C7 H11C 2.6715 no .
C7 H15A 2.5691 no .
C7 H15B 3.2341 no .
C7 H16 2.8728 no .
C8 H12A 2.7872 no .
C8 H12B 2.7823 no .
C8 H12C 3.3212 no .
C8 H13A 3.1398 no .
C8 H13B 3.1811 no .
C8 H13C 2.5767 no .
C8 H16 2.7140 no .
C9 H14A 2.7675 no .
C9 H14B 2.7489 no .
C9 H14C 3.3078 no .
C9 H15A 3.3053 no .
C9 H15B 2.6646 no .
C9 H16 3.4066 no .
C10 H4A 2.6357 no .
C10 H4B 3.2926 no .
C10 H13A 2.7732 no .
C10 H13B 2.7570 no .
C10 H13C 3.3149 no .
C11 H2 2.9757 no .
C11 H4B 2.5105 no .
C11 H12A 3.5314 no .
C11 H12B 3.5385 no .
C11 H12C 2.3435 no .
C12 H11B 2.9928 no .
C12 H11C 2.6348 no .
C12 H15A 2.4670 no .
C12 H16 3.1945 no .
C13 H14A 2.8496 no .
C13 H14B 2.8114 no .
C13 H15B 2.6114 no .
C14 H1 3.5630 no .
C14 H4A 2.5591 no .
C14 H13A 2.8495 no .
C14 H13B 2.8166 no .
C14 H29B 3.1077 no 7_656
C14 H29C 3.5106 no 7_656
C15 H12A 2.8397 no .
C15 H12B 2.8907 no .
C15 H13A 3.4888 no .
C15 H13C 2.4092 no .
C15 H16 2.7654 no .
C15 H17 2.8517 no .
C16 H12A 3.0923 no .
C16 H15A 2.9368 no .
C16 H15B 3.2627 no .
C16 H17 3.0804 no .
C16 H18 3.0444 no .
C17 H13C 3.1796 no .
C17 H15A 3.0085 no .
C17 H15B 2.6763 no .
C17 H16 3.0705 no .
C18 H16 3.0454 no .
C19 H1 3.3784 no 7_656
C19 H3 2.9939 no .
C19 H20 3.1039 no .
C19 H21 3.0739 no .
C19 H22A 3.0405 no .
C19 H22B 3.1969 no .
C19 H29B 3.1520 no .
C19 H29C 3.4511 no .
C19 H32B 3.4071 no .
C20 H14B 2.9901 no 7_656
C20 H19 3.0969 no .
C20 H22A 2.9139 no .
C20 H22B 2.6941 no .
C20 H29B 3.1172 no .
C21 H1 3.5270 no 7_656
C21 H14B 3.2705 no 7_656
C21 H19 3.0769 no .
C22 H19 2.7684 no .
C22 H20 2.8376 no .
C22 H29A 3.5641 no .
C22 H29B 2.3881 no .
C22 H29C 3.5434 no .
C22 H32B 2.5843 no .
C22 H32C 3.3486 no .
C23 H19 2.6126 no .
C23 H29A 3.1610 no .
C23 H29B 2.5690 no .
C23 H29C 3.1381 no .
C23 H32A 3.2747 no .
C23 H32B 2.6425 no .
C23 H32C 3.0341 no .
C24 H19 3.0281 no .
C24 H22A 3.2924 no .
C24 H22B 2.6604 no .
C24 H30A 2.7603 no .
C24 H30B 2.7604 no .
C24 H30C 3.3110 no .
C25 H29A 2.7411 no .
C25 H29B 3.3033 no .
C25 H29C 2.7463 no .
C25 H33A 2.5925 no .
C25 H33B 3.2415 no .
C25 H34 3.2540 no .
C26 H30A 3.1567 no .
C26 H30B 3.1275 no .
C26 H30C 2.5630 no .
C26 H31A 3.2028 no .
C26 H31B 3.1066 no .
C26 H31C 2.5747 no .
C26 H34 2.6388 no .
C27 H32A 2.5992 no .
C27 H32B 3.2744 no .
C27 H32C 2.8996 no .
C27 H33A 3.2948 no .
C27 H33B 2.6240 no .
C27 H34 2.9647 no .
C28 H19 3.0722 no .
C28 H22A 2.5801 no .
C28 H22B 3.2181 no .
C28 H31A 2.6962 no .
C28 H31B 2.8312 no .
C28 H31C 3.3022 no .
C29 H14C 3.1370 no 7_656
C29 H19 3.5207 no .
C29 H22B 2.6683 no .
C29 H30A 2.7820 no .
C29 H30B 2.8275 no .
C30 H29A 2.8177 no .
C30 H29C 2.7831 no .
C30 H33A 2.5355 no .
C31 H32A 2.5125 no .
C31 H32C 3.0866 no .
C31 H33B 2.6036 no .
C31 H34 3.3086 no .
C32 H19 3.5983 no .
C32 H22A 2.5196 no .
C32 H31A 2.6385 no .
C32 H31B 2.9403 no .
C33 H30A 3.5732 no .
C33 H30C 2.4352 no .
C33 H31B 3.4388 no .
C33 H31C 2.4187 no .
C33 H34 2.7974 no .
C33 H36 2.8212 no .
C34 H30C 3.5446 no .
C34 H31C 2.9843 no .
C34 H33A 3.1470 no .
C34 H33B 3.1287 no .
C34 H35 3.0879 no .
C34 H36 3.1171 no .
C35 H34 3.0931 no .
C36 H31C 3.4969 no .
C36 H33A 2.7764 no .
C36 H33B 2.7824 no .
C36 H34 3.1133 no .
C37 H3 3.0266 no .
C37 H21 2.9203 no 7_656
C37 H34 2.9091 no .
C38 H2 3.1587 no .
C38 H3 3.5727 no .
C38 H16 2.8048 no .
C38 H31A 3.2429 no .
C38 H34 3.3459 no .
C39 H18 3.2260 no .
C39 H35 3.5710 no .
H1 H4A 2.5491 no .
H1 H4B 3.4109 no .
H1 H14B 3.5676 no .
H1 H14C 2.8024 no .
H1 H19 3.5952 no 7_656
H1 H29C 2.9272 no 7_656
H2 H3 2.4977 no .
H2 H4B 2.9881 no .
H2 H11A 3.2145 no .
H2 H11B 2.4647 no .
H2 H16 3.5659 no .
H3 H19 2.3336 no .
H4A H11A 3.3051 no .
H4A H14A 3.1499 no .
H4A H14B 3.2380 no .
H4A H14C 1.8278 no .
H4A H29C 3.5359 no 7_656
H4B H11A 1.8543 no .
H4B H11B 2.9090 no .
H4B H11C 3.3320 no .
H4B H14C 3.3082 no .
H11A H12C 3.2982 no .
H11B H12A 3.4081 no .
H11B H12C 2.3614 no .
H11C H12A 3.4195 no .
H11C H12B 3.0894 no .
H11C H12C 1.9542 no .
H12A H15A 2.3552 no .
H12A H16 2.6048 no .
H12B H15A 2.2113 no .
H12B H15B 3.5472 no .
H12C H15A 3.4408 no .
H13A H14A 2.9515 no .
H13A H14B 2.4281 no .
H13A H15B 3.3056 no .
H13A H20 3.5837 no 7_656
H13B H14A 2.4333 no .
H13B H14B 2.8680 no .
H13B H15B 3.1860 no .
H13C H15A 3.3324 no .
H13C H15B 1.8904 no .
H13C H17 3.2008 no .
H14A H29A 3.5925 no 7_656
H14A H29B 3.1197 no 7_656
H14B H20 2.8915 no 7_656
H14B H21 3.3931 no 7_656
H14B H29B 2.8906 no 7_656
H14C H29A 3.3648 no 7_656
H14C H29B 2.7927 no 7_656
H14C H29C 2.7711 no 7_656
H15A H16 3.0989 no .
H15A H17 3.2657 no .
H15B H17 2.6718 no .
H17 H18 2.4820 no .
H19 H22A 3.2852 no .
H19 H22B 3.5605 no .
H19 H29B 3.4289 no .
H19 H29C 3.4305 no .
H19 H32B 3.2255 no .
H20 H21 2.4822 no .
H20 H22A 3.0962 no .
H20 H22B 2.7303 no .
H20 H29B 3.3935 no .
H22A H29B 3.3494 no .
H22A H32A 3.4314 no .
H22A H32B 2.0035 no .
H22A H32C 2.7288 no .
H22B H29A 3.1327 no .
H22B H29B 2.0055 no .
H22B H29C 3.4518 no .
H22B H32B 3.4663 no .
H29A H30A 2.3905 no .
H29A H30B 2.9349 no .
H29C H30A 2.8249 no .
H29C H30B 2.4011 no .
H30A H33A 3.0135 no .
H30B H33A 3.3093 no .
H30C H33A 1.8512 no .
H30C H33B 3.3188 no .
H31A H32A 1.9885 no .
H31A H32B 3.4679 no .
H31A H32C 3.0150 no .
H31A H33B 3.4765 no .
H31A H34 3.3364 no .
H31B H32A 2.7021 no .
H31B H32C 2.8410 no .
H31B H33B 2.9061 no .
H31C H32A 3.4261 no .
H31C H33A 3.3762 no .
H31C H33B 2.0200 no .
H31C H34 3.0387 no .
H33A H34 3.4781 no .
H33A H36 2.8637 no .
H33B H34 3.4511 no .
H33B H36 2.8752 no .
H35 H36 2.4815 no .
S1 H22A 3.3773 no 6_655
S1 H32B 3.2734 no 6_655
S1 H32C 3.4752 no 6_655
S1 H33A 3.0233 no 4_565
S2 H4A 2.8391 no 4_554
S2 H4B 3.4562 no 4_554
S2 H12A 3.4992 no 2_655
S2 H12B 3.0562 no 2_655
S2 H14C 3.4555 no 4_554
S2 H15A 3.2183 no 2_655
S3a H11A 3.3556 no 1_565
S3a H11C 3.5823 no 1_565
S3a H13B 3.5545 no 4_564
S3a H13C 3.3661 no 3_666
S3a H14A 3.3450 no 4_564
S3a H14B 3.5270 no 4_564
S3a H15B 3.0601 no 3_666
S3a H20 3.4981 no 6_655
S3a H22B 2.9000 no 6_655
S3a H29B 3.3885 no 6_655
S3a H31B 3.5562 no 4_565
S3a H31C 3.1180 no 4_565
S3a H33B 3.4823 no 4_565
S3b H11A 3.3089 no 1_565
S3b H11C 3.4887 no 1_565
S3b H13B 3.5740 no 4_564
S3b H13C 3.1590 no 3_666
S3b H14A 3.4606 no 4_564
S3b H15B 2.8358 no 3_666
S3b H17 3.3994 no 3_666
S3b H22B 3.1055 no 6_655
S3b H29B 3.5947 no 6_655
S3b H31C 3.1054 no 4_565
S3b H33B 3.5498 no 4_565
N1 H30A 2.8914 no 6_645
N1 H30C 3.4586 no 6_645
N2 H29A 3.5508 no 6_645
N2 H30A 2.9325 no 6_645
N2 H32A 3.5687 no 4_555
N2 H32C 3.4708 no 4_555
N5 H30B 3.5331 no 6_645
N5 H30C 2.8745 no 6_645
N6 H30B 3.2905 no 6_645
N6 H30C 3.3852 no 6_645
N7 H17 3.3809 no 2_655
N7 H20 2.9910 no 6_655
N8 H20 3.3356 no 6_655
N8 H21 3.3777 no 6_655
N9 H33A 3.5801 no 4_565
N9 H36 2.4967 no 4_565
N11 H20 3.5669 no 6_655
N11 H36 3.4329 no 4_565
C1 H30A 2.8514 no 6_645
C1 H32C 3.2354 no 4_555
C2 H29A 3.4659 no 6_645
C2 H30A 3.0176 no 6_645
C3 H30A 2.9703 no 6_645
C4 H31A 3.2330 no 4_555
C4 H31B 3.5714 no 4_555
C4 H32A 3.0107 no 4_555
C4 H32C 3.5566 no 4_555
C5 H12B 2.9704 no 3_656
C6 H12B 3.0434 no 3_656
C7 H12B 3.3186 no 3_656
C8 H11C 3.0138 no 3_656
C8 H12B 3.4440 no 3_656
C9 H11C 3.3241 no 3_656
C9 H12B 3.3028 no 3_656
C9 H12C 3.5610 no 3_656
C10 H12B 3.0701 no 3_656
C11 H14A 3.3327 no 4_554
C11 H15A 3.4665 no 3_656
C11 H15B 3.1557 no 3_656
C12 H12A 3.1421 no 2_655
C12 H12C 3.3038 no 2_655
C13 H11C 3.5319 no 3_656
C14 H11B 3.5421 no 4_555
C15 H11A 3.4744 no 3_656
C15 H11C 3.0351 no 3_656
C17 H18 3.5492 no 3_666
C17 H35 3.2062 no 2_655
C18 H35 3.1030 no 2_655
C19 H30B 3.2675 no 6_645
C19 H30C 3.2321 no 6_645
C20 H30B 3.5869 no 6_645
C20 H30C 3.1399 no 6_645
C21 H30C 2.7929 no 6_645
C21 H33A 3.3499 no 6_645
C21 H36 3.4732 no 6_645
C22 H31B 3.4664 no 7_655
C22 H33B 2.8374 no 7_655
C23 H31B 3.1813 no 7_655
C23 H33B 3.4008 no 7_655
C24 H31B 2.8729 no 7_655
C24 H32C 3.5453 no 7_655
C25 H31B 3.5151 no 7_655
C25 H32C 2.9610 no 7_655
C26 H32C 3.2177 no 7_655
C29 H31B 2.9176 no 7_655
C30 H32C 3.1287 no 7_655
C31 H4B 3.0401 no 4_554
C31 H11A 3.5511 no 4_554
C31 H22B 3.3393 no 7_655
C31 H29A 3.4511 no 7_655
C32 H1 3.3014 no 4_554
C32 H4A 3.2526 no 4_554
C32 H4B 3.5167 no 4_554
C33 H22A 3.1359 no 7_655
C33 H22B 3.3538 no 7_655
C33 H32C 3.4503 no 7_655
C34 H20 3.2756 no 6_655
C35 H13A 3.5248 no 4_564
C35 H17 2.8230 no 2_655
C35 H18 3.2591 no 2_655
C35 H20 2.8501 no 6_655
C36 H17 3.1428 no 2_655
C36 H20 3.1076 no 6_655
C36 H21 2.9486 no 6_655
C37 H22A 3.5363 no 6_655
C37 H33A 3.0738 no 4_565
C37 H36 3.0257 no 4_565
C38 H15A 3.1812 no 2_655
C39 H13C 3.5624 no 3_666
C39 H17 3.4627 no 3_666
C39 H20 3.3160 no 6_655
C39 H36 3.4790 no 4_565
H1 C32 3.3014 no 4_555
H1 H30A 3.2905 no 6_645
H1 H32A 3.1959 no 4_555
H1 H32B 3.2397 no 4_555
H1 H32C 2.9207 no 4_555
H2 H29A 3.4013 no 6_645
H2 H30A 3.5507 no 6_645
H3 H30A 3.4774 no 6_645
H4A S2 2.8391 no 4_555
H4A C32 3.2526 no 4_555
H4A H31A 3.0440 no 4_555
H4A H32A 2.4583 no 4_555
H4A H32C 3.3041 no 4_555
H4B S2 3.4562 no 4_555
H4B C31 3.0401 no 4_555
H4B C32 3.5167 no 4_555
H4B H29A 3.0526 no 6_645
H4B H31A 2.5296 no 4_555
H4B H31B 2.6887 no 4_555
H4B H31C 3.5862 no 4_555
H4B H32A 2.8128 no 4_555
H4B H32C 3.3442 no 4_555
H11A S3a 3.3556 no 1_545
H11A S3b 3.3089 no 1_545
H11A C15 3.4744 no 3_656
H11A C31 3.5511 no 4_555
H11A H14A 3.5307 no 4_554
H11A H15A 3.1912 no 3_656
H11A H15B 2.9578 no 3_656
H11A H29A 3.1368 no 6_645
H11A H31A 3.3162 no 4_555
H11A H31B 3.1420 no 4_555
H11B C14 3.5421 no 4_554
H11B H14A 2.6930 no 4_554
H11B H14C 3.5801 no 4_554
H11B H29A 3.3116 no 6_645
H11C S3a 3.5823 no 1_545
H11C S3b 3.4887 no 1_545
H11C C8 3.0138 no 3_656
H11C C9 3.3241 no 3_656
H11C C13 3.5319 no 3_656
H11C C15 3.0351 no 3_656
H11C H13B 3.4387 no 3_656
H11C H13C 3.2521 no 3_656
H11C H14A 3.2902 no 4_554
H11C H15A 3.1379 no 3_656
H11C H15B 2.5305 no 3_656
H12A S2 3.4992 no 2_655
H12A C12 3.1421 no 2_655
H12A H12A 2.4471 no 2_655
H12A H12B 3.5493 no 2_655
H12A H12C 3.0451 no 2_655
H12B S2 3.0562 no 2_655
H12B C5 2.9704 no 3_656
H12B C6 3.0434 no 3_656
H12B C7 3.3186 no 3_656
H12B C8 3.4440 no 3_656
H12B C9 3.3028 no 3_656
H12B C10 3.0701 no 3_656
H12B H12A 3.5493 no 2_655
H12B H12C 3.5142 no 2_655
H12C C9 3.5610 no 3_656
H12C C12 3.3038 no 2_655
H12C H12A 3.0451 no 2_655
H12C H12B 3.5142 no 2_655
H12C H12C 2.8480 no 2_655
H13A C35 3.5248 no 4_565
H13A H35 2.7777 no 4_565
H13B S3a 3.5545 no 4_565
H13B S3b 3.5740 no 4_565
H13B H11C 3.4387 no 3_656
H13B H13B 2.8519 no 2_656
H13B H13C 3.5454 no 2_656
H13C S3a 3.3661 no 3_666
H13C S3b 3.1590 no 3_666
H13C C39 3.5624 no 3_666
H13C H11C 3.2521 no 3_656
H13C H13B 3.5454 no 2_656
H14A S3a 3.3450 no 4_565
H14A S3b 3.4606 no 4_565
H14A C11 3.3327 no 4_555
H14A H11A 3.5307 no 4_555
H14A H11B 2.6930 no 4_555
H14A H11C 3.2902 no 4_555
H14B S3a 3.5270 no 4_565
H14C S2 3.4555 no 4_555
H14C H11B 3.5801 no 4_555
H15A S2 3.2183 no 2_655
H15A C11 3.4665 no 3_656
H15A C38 3.1812 no 2_655
H15A H11A 3.1912 no 3_656
H15A H11C 3.1379 no 3_656
H15B S3a 3.0601 no 3_666
H15B S3b 2.8358 no 3_666
H15B C11 3.1557 no 3_656
H15B H11A 2.9578 no 3_656
H15B H11C 2.5305 no 3_656
H17 S3b 3.3994 no 3_666
H17 N7 3.3809 no 2_655
H17 C35 2.8230 no 2_655
H17 C36 3.1428 no 2_655
H17 C39 3.4627 no 3_666
H17 H18 3.1874 no 3_666
H17 H35 2.8144 no 2_655
H17 H36 3.3722 no 2_655
H18 C17 3.5492 no 3_666
H18 C35 3.2591 no 2_655
H18 H17 3.1874 no 3_666
H18 H35 2.5818 no 2_655
H19 H30B 3.5475 no 6_645
H20 S3a 3.4981 no 6_645
H20 N7 2.9910 no 6_645
H20 N8 3.3356 no 6_645
H20 N11 3.5669 no 6_645
H20 C34 3.2756 no 6_645
H20 C35 2.8501 no 6_645
H20 C36 3.1076 no 6_645
H20 C39 3.3160 no 6_645
H20 H35 3.1380 no 6_645
H20 H36 3.5708 no 6_645
H21 N8 3.3777 no 6_645
H21 C36 2.9486 no 6_645
H21 H30C 3.0729 no 6_645
H21 H33A 3.0742 no 6_645
H21 H36 2.7502 no 6_645
H22A S1 3.3773 no 6_645
H22A C33 3.1359 no 7_655
H22A C37 3.5363 no 6_645
H22A H30B 3.4568 no 6_645
H22A H33A 2.9990 no 7_655
H22A H33B 2.4903 no 7_655
H22B S3a 2.9000 no 6_645
H22B S3b 3.1055 no 6_645
H22B C31 3.3393 no 7_655
H22B C33 3.3538 no 7_655
H22B H31B 2.8441 no 7_655
H22B H31C 3.1040 no 7_655
H22B H33B 2.4274 no 7_655
H29A N2 3.5508 no 6_655
H29A C2 3.4659 no 6_655
H29A C31 3.4511 no 7_655
H29A H2 3.4013 no 6_655
H29A H4B 3.0526 no 6_655
H29A H11A 3.1368 no 6_655
H29A H11B 3.3116 no 6_655
H29A H31B 2.4760 no 7_655
H29B S3a 3.3885 no 6_645
H29B S3b 3.5947 no 6_645
H29B H31B 3.0056 no 7_655
H29C H32B 3.4383 no 6_655
H30A N1 2.8914 no 6_655
H30A N2 2.9325 no 6_655
H30A C1 2.8514 no 6_655
H30A C2 3.0176 no 6_655
H30A C3 2.9703 no 6_655
H30A H1 3.2905 no 6_655
H30A H2 3.5507 no 6_655
H30A H3 3.4774 no 6_655
H30A H32C 2.7095 no 7_655
H30B N5 3.5331 no 6_655
H30B N6 3.2905 no 6_655
H30B C19 3.2675 no 6_655
H30B C20 3.5869 no 6_655
H30B H19 3.5475 no 6_655
H30B H22A 3.4568 no 6_655
H30B H32B 2.8164 no 6_655
H30C N1 3.4586 no 6_655
H30C N5 2.8745 no 6_655
H30C N6 3.3852 no 6_655
H30C C19 3.2321 no 6_655
H30C C20 3.1399 no 6_655
H30C C21 2.7929 no 6_655
H30C H21 3.0729 no 6_655
H30C H32C 3.2378 no 7_655
H31A C4 3.2330 no 4_554
H31A H4A 3.0440 no 4_554
H31A H4B 2.5296 no 4_554
H31A H11A 3.3162 no 4_554
H31B S3a 3.5562 no 4_564
H31B C4 3.5714 no 4_554
H31B C22 3.4664 no 7_655
H31B C23 3.1813 no 7_655
H31B C24 2.8729 no 7_655
H31B C25 3.5151 no 7_655
H31B C29 2.9176 no 7_655
H31B H4B 2.6887 no 4_554
H31B H11A 3.1420 no 4_554
H31B H22B 2.8441 no 7_655
H31B H29A 2.4760 no 7_655
H31B H29B 3.0056 no 7_655
H31C S3a 3.1180 no 4_564
H31C S3b 3.1054 no 4_564
H31C H4B 3.5862 no 4_554
H31C H22B 3.1040 no 7_655
H32A N2 3.5687 no 4_554
H32A C4 3.0107 no 4_554
H32A H1 3.1959 no 4_554
H32A H4A 2.4583 no 4_554
H32A H4B 2.8128 no 4_554
H32B S1 3.2734 no 6_645
H32B H1 3.2397 no 4_554
H32B H29C 3.4383 no 6_645
H32B H30B 2.8164 no 6_645
H32C S1 3.4752 no 6_645
H32C N2 3.4708 no 4_554
H32C C1 3.2354 no 4_554
H32C C4 3.5566 no 4_554
H32C C24 3.5453 no 7_655
H32C C25 2.9610 no 7_655
H32C C26 3.2177 no 7_655
H32C C30 3.1287 no 7_655
H32C C33 3.4503 no 7_655
H32C H1 2.9207 no 4_554
H32C H4A 3.3041 no 4_554
H32C H4B 3.3442 no 4_554
H32C H30A 2.7095 no 7_655
H32C H30C 3.2378 no 7_655
H32C H33A 2.9801 no 7_655
H32C H33B 3.5672 no 7_655
H33A S1 3.0233 no 4_564
H33A N9 3.5801 no 4_564
H33A C21 3.3499 no 6_655
H33A C37 3.0738 no 4_564
H33A H21 3.0742 no 6_655
H33A H22A 2.9990 no 7_655
H33A H32C 2.9801 no 7_655
H33B S3a 3.4823 no 4_564
H33B S3b 3.5498 no 4_564
H33B C22 2.8374 no 7_655
H33B C23 3.4008 no 7_655
H33B H22A 2.4903 no 7_655
H33B H22B 2.4274 no 7_655
H33B H32C 3.5672 no 7_655
H35 C17 3.2062 no 2_655
H35 C18 3.1030 no 2_655
H35 H13A 2.7777 no 4_564
H35 H17 2.8144 no 2_655
H35 H18 2.5818 no 2_655
H35 H20 3.1380 no 6_655
H36 N9 2.4967 no 4_564
H36 N11 3.4329 no 4_564
H36 C21 3.4732 no 6_655
H36 C37 3.0257 no 4_564
H36 C39 3.4790 no 4_564
H36 H17 3.3722 no 2_655
H36 H20 3.5708 no 6_655
H36 H21 2.7502 no 6_655
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Cu1 N5 C19 61.1(3) no . . .
N1 Cu1 N5 C21 -125.1(3) no . . .
N5 Cu1 N1 C1 123.6(3) no . . .
N5 Cu1 N1 C3 -62.0(4) no . . .
N1 Cu1 N5 C19 118.9(3) no . 7_656 7_656
N1 Cu1 N5 C21 -54.9(3) no . 7_656 7_656
N5 Cu1 N1 C1 -56.4(3) no 7_656 . .
N5 Cu1 N1 C3 118.0(4) no 7_656 . .
N1 Cu1 N5 C19 -118.9(3) no 7_656 . .
N1 Cu1 N5 C21 54.9(3) no 7_656 . .
N5 Cu1 N1 C1 56.4(3) no . 7_656 7_656
N5 Cu1 N1 C3 -118.0(4) no . 7_656 7_656
N1 Cu1 N5 C19 -61.1(3) no 7_656 7_656 7_656
N1 Cu1 N5 C21 125.1(3) no 7_656 7_656 7_656
N5 Cu1 N1 C1 -123.6(3) no 7_656 7_656 7_656
N5 Cu1 N1 C3 62.0(4) no 7_656 7_656 7_656
N3 Cu2 N9 C37 163.3(7) no . . .
N9 Cu2 N3 C16 -74.6(4) no . . .
N9 Cu2 N3 C18 110.9(4) no . . .
N10 Cu2 N3 C16 17.5(4) no . . .
N10 Cu2 N3 C18 -156.9(4) no . . .
N3 Cu2 N11 C39 122.4(10) no . . .
N11 Cu2 N3 C16 -169.9(4) no . . .
N11 Cu2 N3 C18 15.6(4) no . . .
N7 Cu2 N9 C37 -15.6(7) no . . .
N9 Cu2 N7 C34 44.8(4) no . . .
N9 Cu2 N7 C35 -150.5(4) no . . .
N10 Cu2 N7 C34 -47.3(4) no . . .
N10 Cu2 N7 C35 117.4(4) no . . .
N7 Cu2 N11 C39 -73.9(10) no . . .
N11 Cu2 N7 C34 139.7(4) no . . .
N11 Cu2 N7 C35 -55.6(4) no . . .
N10 Cu2 N9 C37 73.1(7) no . . .
N9 Cu2 N11 C39 18.3(10) no . . .
N11 Cu2 N9 C37 -104.5(7) no . . .
Cu1 N1 C1 N2 175.6(3) no . . .
Cu1 N1 C3 C2 -175.1(3) no . . .
C1 N1 C3 C2 0.0(5) no . . .
C3 N1 C1 N2 0.1(6) no . . .
C1 N2 C2 C3 0.2(6) no . . .
C2 N2 C1 N1 -0.2(6) no . . .
C1 N2 C4 C5 123.7(5) no . . .
C4 N2 C1 N1 -174.5(4) no . . .
C2 N2 C4 C5 -49.8(6) no . . .
C4 N2 C2 C3 174.6(4) no . . .
Cu2 N3 C16 N4 -177.6(3) no . . .
Cu2 N3 C18 C17 176.7(3) no . . .
C16 N3 C18 C17 1.4(7) no . . .
C18 N3 C16 N4 -2.1(7) no . . .
C15 N4 C16 N3 -179.5(5) no . . .
C16 N4 C15 C8 35.3(7) no . . .
C15 N4 C17 C18 -179.4(5) no . . .
C17 N4 C15 C8 -146.5(6) no . . .
C16 N4 C17 C18 -1.0(7) no . . .
C17 N4 C16 N3 2.0(7) no . . .
Cu1 N5 C19 N6 175.9(3) no . . .
Cu1 N5 C21 C20 -175.5(3) no . . .
C19 N5 C21 C20 -0.7(5) no . . .
C21 N5 C19 N6 1.1(5) no . . .
C19 N6 C20 C21 0.6(5) no . . .
C20 N6 C19 N5 -1.1(5) no . . .
C19 N6 C22 C23 16.1(6) no . . .
C22 N6 C19 N5 -177.2(4) no . . .
C20 N6 C22 C23 -159.2(4) no . . .
C22 N6 C20 C21 176.6(4) no . . .
Cu2 N7 C34 N8 167.2(3) no . . .
Cu2 N7 C35 C36 -166.1(3) no . . .
C34 N7 C35 C36 0.7(6) no . . .
C35 N7 C34 N8 -0.1(6) no . . .
C33 N8 C34 N7 -179.4(4) no . . .
C34 N8 C33 C26 -1.9(7) no . . .
C33 N8 C36 C35 179.9(4) no . . .
C36 N8 C33 C26 179.5(4) no . . .
C34 N8 C36 C35 1.1(5) no . . .
C36 N8 C34 N7 -0.6(6) no . . .
N2 C2 C3 N1 -0.1(6) no . . .
N2 C4 C5 C6 91.6(5) no . . .
N2 C4 C5 C10 -80.7(6) no . . .
C4 C5 C6 C7 -164.8(4) no . . .
C4 C5 C6 C11 14.5(7) no . . .
C4 C5 C10 C9 166.7(4) no . . .
C4 C5 C10 C14 -11.0(7) no . . .
C6 C5 C10 C9 -5.3(8) no . . .
C6 C5 C10 C14 177.0(5) no . . .
C10 C5 C6 C7 7.2(8) no . . .
C10 C5 C6 C11 -173.5(5) no . . .
C5 C6 C7 C8 -3.4(8) no . . .
C5 C6 C7 C12 173.8(4) no . . .
C11 C6 C7 C8 177.2(4) no . . .
C11 C6 C7 C12 -5.6(7) no . . .
C6 C7 C8 C9 -2.0(8) no . . .
C6 C7 C8 C15 172.3(5) no . . .
C12 C7 C8 C9 -179.1(5) no . . .
C12 C7 C8 C15 -4.8(8) no . . .
C7 C8 C9 C10 3.9(8) no . . .
C7 C8 C9 C13 -178.6(5) no . . .
C7 C8 C15 N4 -98.2(6) no . . .
C9 C8 C15 N4 76.3(6) no . . .
C15 C8 C9 C10 -170.4(5) no . . .
C15 C8 C9 C13 7.0(8) no . . .
C8 C9 C10 C5 -0.3(8) no . . .
C8 C9 C10 C14 177.5(5) no . . .
C13 C9 C10 C5 -177.8(5) no . . .
C13 C9 C10 C14 0.0(8) no . . .
N4 C17 C18 N3 -0.2(7) no . . .
N6 C20 C21 N5 0.0(6) no . . .
N6 C22 C23 C24 74.5(6) no . . .
N6 C22 C23 C28 -103.3(5) no . . .
C22 C23 C24 C25 179.7(4) no . . .
C22 C23 C24 C29 -2.1(7) no . . .
C22 C23 C28 C27 -176.8(4) no . . .
C22 C23 C28 C32 3.9(7) no . . .
C24 C23 C28 C27 5.3(8) no . . .
C24 C23 C28 C32 -174.0(4) no . . .
C28 C23 C24 C25 -2.4(8) no . . .
C28 C23 C24 C29 175.8(4) no . . .
C23 C24 C25 C26 -2.5(8) no . . .
C23 C24 C25 C30 174.8(5) no . . .
C29 C24 C25 C26 179.3(4) no . . .
C29 C24 C25 C30 -3.4(7) no . . .
C24 C25 C26 C27 4.5(8) no . . .
C24 C25 C26 C33 -173.2(5) no . . .
C30 C25 C26 C27 -172.7(5) no . . .
C30 C25 C26 C33 9.6(8) no . . .
C25 C26 C27 C28 -1.7(7) no . . .
C25 C26 C27 C31 176.1(5) no . . .
C25 C26 C33 N8 -98.2(6) no . . .
C27 C26 C33 N8 84.0(6) no . . .
C33 C26 C27 C28 176.0(4) no . . .
C33 C26 C27 C31 -6.1(7) no . . .
C26 C27 C28 C23 -3.2(7) no . . .
C26 C27 C28 C32 176.1(4) no . . .
C31 C27 C28 C23 178.9(5) no . . .
C31 C27 C28 C32 -1.8(7) no . . .
N7 C35 C36 N8 -1.1(6) no . . .
