#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207121.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_7207121
loop_
_publ_author_name
'Liu, Chun-Sen'
'Guo, Wei'
'Carolina Sañudo, E.'
'Chen, Min'
'Hu, Min'
'Du, Miao'
'Fang, Shao-Ming'
_publ_section_title
;
 In situ syntheses, crystal structures and magnetic properties of CuII and
 MnII coordination assemblies based on a novel heteroalicyclic
 dicarboxylate tecton and N-donor co-ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              160
_journal_paper_doi               10.1039/c1ce06015e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C15 H18 Cu2 N O10 S4'
_chemical_formula_weight         627.62
_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                109.260(4)
_cell_angle_beta                 94.393(5)
_cell_angle_gamma                99.606(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7845(5)
_cell_length_b                   12.2006(6)
_cell_length_c                   12.2707(6)
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3064
_cell_measurement_theta_min      2.9933
_cell_volume                     1073.86(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6241
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.7278
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.817
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0775P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2880
_reflns_number_total             3784
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce06015e.txt
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1073.86(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.6578(5) -0.1331(5) 0.5175(4) 0.0471(16) Uani 0.602(5) 1 d PD A 1
H5A H 0.7190 -0.0508 0.5447 0.057 Uiso 0.602(5) 1 calc PR A 1
H5B H 0.5995 -0.1468 0.5803 0.057 Uiso 0.602(5) 1 calc PR A 1
C6 C 0.7901(5) -0.2128(5) 0.4868(4) 0.0474(16) Uani 0.602(5) 1 d PD A 1
H6A H 0.7280 -0.2941 0.4469 0.057 Uiso 0.602(5) 1 calc PR A 1
H6B H 0.8585 -0.2092 0.5578 0.057 Uiso 0.602(5) 1 calc PR A 1
C5' C 0.6306(6) -0.2044(6) 0.4895(5) 0.0471(16) Uani 0.398(5) 1 d PD A 2
H5'1 H 0.5793 -0.1949 0.5608 0.057 Uiso 0.398(5) 1 calc PR A 2
H5'2 H 0.6343 -0.2876 0.4535 0.057 Uiso 0.398(5) 1 calc PR A 2
C6' C 0.8156(6) -0.1317(8) 0.5187(5) 0.0474(16) Uani 0.398(5) 1 d PD A 2
H6'1 H 0.8772 -0.1455 0.5832 0.057 Uiso 0.398(5) 1 calc PR A 2
H6'2 H 0.8112 -0.0481 0.5434 0.057 Uiso 0.398(5) 1 calc PR A 2
O3 O 0.4068(5) -0.1744(3) 0.1297(3) 0.0459(11) Uani 0.547(4) 1 d PDU B 1
O4 O 0.5406(5) 0.0128(3) 0.2247(3) 0.0322(8) Uani 0.547(4) 1 d PDU . 1
O3' O 0.4670(8) -0.1790(4) 0.1051(3) 0.0459(11) Uani 0.453(4) 1 d PD B 2
O4' O 0.4851(7) 0.0016(3) 0.2327(4) 0.0322(8) Uani 0.453(4) 1 d PD B 2
Cu1 Cu 1.18361(5) -0.05365(3) 0.10165(3) 0.02209(9) Uani 1 1 d . . .
Cu2 Cu 1.45828(4) -0.11326(3) -0.09397(3) 0.02399(10) Uani 1 1 d . . .
C1 C 0.8992(4) -0.1075(3) 0.2021(2) 0.0247(7) Uani 1 1 d U B .
C2 C 0.5219(4) -0.0972(2) 0.2047(2) 0.0289(8) Uani 1 1 d DU . .
C3 C 0.8011(4) -0.1354(2) 0.2932(2) 0.0215(7) Uani 1 1 d . . .
C4 C 0.6283(4) -0.1321(2) 0.2933(2) 0.0209(7) Uani 1 1 d D A .
C7 C 1.2547(4) 0.2118(3) 0.1961(2) 0.0204(7) Uani 1 1 d . B .
C8 C 0.8970(4) 0.2486(3) 0.1346(2) 0.0228(7) Uani 1 1 d . . .
C9 C 1.0364(4) 0.3433(2) 0.2246(2) 0.0205(7) Uani 1 1 d . . .
C10 C 1.1970(4) 0.3267(2) 0.2522(2) 0.0192(7) Uani 1 1 d . . .
C11 C 1.1344(5) 0.5812(3) 0.3696(4) 0.0526(13) Uani 1 1 d . . .
H11A H 1.2034 0.6119 0.3195 0.063 Uiso 1 1 calc R . .
H11B H 1.0923 0.6466 0.4222 0.063 Uiso 1 1 calc R . .
C12 C 1.2505(5) 0.5355(3) 0.4394(3) 0.0493(12) Uani 1 1 d . . .
H12A H 1.1789 0.4972 0.4831 0.059 Uiso 1 1 calc R . .
H12B H 1.3343 0.6020 0.4951 0.059 Uiso 1 1 calc R . .
O1 O 1.0630(3) -0.10246(18) 0.21217(16) 0.0266(5) Uani 1 1 d U . .
O2 O 0.8156(4) -0.0970(3) 0.1189(2) 0.0602(7) Uani 1 1 d U . .
O5 O 1.1546(3) 0.11633(17) 0.18140(17) 0.0268(5) Uani 1 1 d . . .
O6 O 1.4102(3) 0.22755(19) 0.1737(2) 0.0339(6) Uani 1 1 d . . .
O7 O 0.9307(3) 0.20647(19) 0.03376(17) 0.0291(6) Uani 1 1 d . . .
O8 O 0.7538(3) 0.2263(2) 0.17211(18) 0.0353(7) Uani 1 1 d . . .
O9 O 1.3331(2) -0.00279(16) 0.00340(15) 0.0163(5) Uani 1 1 d . . .
H9 H 1.2677 0.0313 -0.0443 0.020 Uiso 1 1 calc R B .
O10 O 0.7832(5) 0.1950(3) 0.4024(2) 0.0810(12) Uani 1 1 d . . .
H1W H 0.7177 0.2455 0.4212 0.121 Uiso 1 1 d R . .
H2W H 0.8099 0.1842 0.3342 0.121 Uiso 1 1 d R . .
S1 S 0.49325(11) -0.16113(8) 0.39157(7) 0.0377(2) Uani 1 1 d D . .
S2 S 0.93702(11) -0.16865(8) 0.39408(7) 0.0360(2) Uani 1 1 d D A .
S3 S 0.94926(11) 0.47149(8) 0.28141(8) 0.0366(2) Uani 1 1 d . . .
S4 S 1.36927(10) 0.43196(7) 0.35330(7) 0.0290(2) Uani 1 1 d . . .
N1 N 0.5348(6) 0.6056(4) 1.0407(3) 0.0466(14) Uani 0.50 1 d PDU . .
H1D H 0.5230 0.6974 1.0796 0.070 Uiso 0.50 1 d PR . .
C13 C 0.4712(8) 0.5389(4) 1.1163(4) 0.0611(19) Uani 0.50 1 d PDU . .
H13A H 0.3507 0.5433 1.1250 0.073 Uiso 0.50 1 d PR . .
H13B H 0.5404 0.5728 1.1921 0.073 Uiso 0.50 1 d PR . .
C14 C 0.4854(8) 0.4114(5) 1.0593(4) 0.0596(18) Uani 0.50 1 d PDU . .
H14A H 0.3721 0.3603 1.0465 0.071 Uiso 0.50 1 d PR . .
H14B H 0.5633 0.3907 1.1103 0.071 Uiso 0.50 1 d PR . .
C15 C 0.7203(6) 0.5985(5) 1.0261(5) 0.0610(19) Uani 0.50 1 d PDU . .
H15A H 0.7917 0.6303 1.1012 0.073 Uiso 0.50 1 d PR . .
H15B H 0.7630 0.6446 0.9801 0.073 Uiso 0.50 1 d PR . .
C16 C 0.7318(6) 0.4704(5) 0.9674(5) 0.0579(18) Uani 0.50 1 d PDU . .
H16A H 0.8110 0.4477 1.0159 0.069 Uiso 0.50 1 d PR . .
H16B H 0.7762 0.4608 0.8947 0.069 Uiso 0.50 1 d PR . .
N2 N 0.5547(6) 0.3939(4) 0.9464(4) 0.0466(14) Uani 0.50 1 d PDU . .
H2D H 0.5734 0.2945 0.8984 0.070 Uiso 0.50 1 d PR . .
C17 C 0.4340(7) 0.4266(5) 0.8679(4) 0.0519(18) Uani 0.50 1 d PDU . .
H17A H 0.3193 0.3767 0.8524 0.062 Uiso 0.50 1 d PR . .
H17B H 0.4788 0.4160 0.7952 0.062 Uiso 0.50 1 d PR . .
C18 C 0.4228(8) 0.5546(5) 0.9253(4) 0.0509(18) Uani 0.50 1 d PDU . .
H18A H 0.4620 0.5992 0.8772 0.061 Uiso 0.50 1 d PR . .
H18B H 0.3028 0.5600 0.9347 0.061 Uiso 0.50 1 d PR . .
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
C6 C5 S1 111.3(3) . .
C6 C5 H5A 109.4 . .
S1 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
S1 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C5 C6 S2 111.3(4) . .
C5 C6 H6A 109.4 . .
S2 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
S2 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C6' C5' S1 111.9(5) . .
C6' C5' H5'1 109.2 . .
S1 C5' H5'1 109.2 . .
C6' C5' H5'2 109.2 . .
S1 C5' H5'2 109.2 . .
H5'1 C5' H5'2 107.9 . .
C5' C6' S2 111.8(4) . .
C5' C6' H6'1 109.3 . .
S2 C6' H6'1 109.3 . .
C5' C6' H6'2 109.3 . .
S2 C6' H6'2 109.3 . .
H6'1 C6' H6'2 107.9 . .
C2 O4 Cu2 129.2(3) . 2_755
O1 Cu1 O9 172.39(9) . .
O1 Cu1 O5 90.52(9) . .
O9 Cu1 O5 90.27(8) . .
O1 Cu1 O7 93.05(8) . 2_755
O9 Cu1 O7 91.02(8) . 2_755
O5 Cu1 O7 141.60(9) . 2_755
O8 Cu2 O6 88.63(9) 2_755 2_855
O8 Cu2 O9 93.08(8) 2_755 .
O6 Cu2 O9 172.91(10) 2_855 .
O8 Cu2 O9 175.64(9) 2_755 2_855
O6 Cu2 O9 94.01(8) 2_855 2_855
O9 Cu2 O9 83.89(8) . 2_855
O8 Cu2 O4 94.79(12) 2_755 2_755
O6 Cu2 O4 97.15(12) 2_855 2_755
O9 Cu2 O4 89.58(11) . 2_755
O9 Cu2 O4 88.34(11) 2_855 2_755
O8 Cu2 Cu2 135.10(7) 2_755 2_855
O6 Cu2 Cu2 135.41(6) 2_855 2_855
O9 Cu2 Cu2 42.11(5) . 2_855
O9 Cu2 Cu2 41.79(5) 2_855 2_855
O4 Cu2 Cu2 88.59(7) 2_755 2_855
O2 C1 O1 123.3(3) . .
O2 C1 C3 118.6(3) . .
O1 C1 C3 118.0(3) . .
O4' C2 O3 112.4(4) . .
O3 C2 O4 124.2(4) . .
O4' C2 O3' 123.9(4) . .
O4 C2 O3' 125.4(4) . .
O4' C2 C4 120.2(3) . .
O3 C2 C4 119.3(3) . .
O4 C2 C4 115.6(3) . .
O3' C2 C4 115.7(3) . .
C4 C3 C1 121.0(3) . .
C4 C3 S2 126.8(2) . .
C1 C3 S2 112.2(2) . .
C3 C4 C2 123.2(3) . .
C3 C4 S1 127.6(2) . .
C2 C4 S1 109.2(2) . .
O5 C7 O6 127.6(3) . .
O5 C7 C10 119.9(3) . .
O6 C7 C10 112.4(2) . .
O7 C8 O8 127.6(3) . .
O7 C8 C9 118.5(3) . .
O8 C8 C9 113.9(2) . .
C10 C9 C8 123.1(3) . .
C10 C9 S3 128.2(2) . .
C8 C9 S3 108.7(2) . .
C9 C10 C7 122.7(2) . .
C9 C10 S4 126.5(2) . .
C7 C10 S4 110.8(2) . .
C12 C11 S3 113.5(3) . .
C12 C11 H11A 108.9 . .
S3 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
S3 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 C12 S4 113.9(3) . .
C11 C12 H12A 108.8 . .
S4 C12 H12A 108.8 . .
C11 C12 H12B 108.8 . .
S4 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C1 O1 Cu1 116.2(2) . .
C7 O5 Cu1 130.4(2) . .
C7 O6 Cu2 129.50(19) . 2_855
C8 O7 Cu1 131.7(2) . 2_755
C8 O8 Cu2 129.69(18) . 2_755
Cu1 O9 Cu2 119.15(10) . .
Cu1 O9 Cu2 111.60(8) . 2_855
Cu2 O9 Cu2 96.11(8) . 2_855
Cu1 O9 H9 109.7 . .
Cu2 O9 H9 109.7 . .
Cu2 O9 H9 109.7 2_855 .
H1W O10 H2W 111.9 . .
C4 S1 C5' 105.3(2) . .
C4 S1 C5 100.51(18) . .
C3 S2 C6 104.96(18) . .
C3 S2 C6' 99.9(2) . .
C9 S3 C11 103.95(16) . .
C10 S4 C12 101.35(15) . .
N2 N1 C14 100.9(6) 2_667 2_667
N2 N1 C17 87.8(6) 2_667 2_667
C14 N1 C17 153.2(6) 2_667 2_667
N2 N1 C15 172.8(7) 2_667 .
C14 N1 C15 85.2(5) 2_667 .
C17 N1 C15 85.0(4) 2_667 .
N2 N1 C18 75.1(5) 2_667 .
C17 N1 C18 137.1(5) 2_667 .
C15 N1 C18 109.9(4) . .
N2 N1 C13 62.9(6) 2_667 .
C14 N1 C13 135.3(5) 2_667 .
C15 N1 C13 110.0(4) . .
C18 N1 C13 109.3(4) . .
N2 N1 H1D 72.0 2_667 .
C14 N1 H1D 103.5 2_667 .
C17 N1 H1D 103.3 2_667 .
C15 N1 H1D 110.4 . .
C18 N1 H1D 108.0 . .
C13 N1 H1D 109.3 . .
C17 C13 N2 86.6(6) 2_667 2_667
C17 C13 N1 62.9(5) 2_667 .
C17 C13 C18 76.1(7) 2_667 2_667
N2 C13 C18 119.4(5) 2_667 2_667
N1 C13 C18 95.1(4) . 2_667
C17 C13 C14 104.6(7) 2_667 .
N2 C13 C14 121.3(4) 2_667 .
N1 C13 C14 108.3(4) . .
C17 C13 C16 141.2(7) 2_667 2_667
N2 C13 C16 54.6(3) 2_667 2_667
N1 C13 C16 79.8(3) . 2_667
C18 C13 C16 120.1(4) 2_667 2_667
C14 C13 C16 96.8(4) . 2_667
C17 C13 H13A 145.2 2_667 .
N2 C13 H13A 80.4 2_667 .
N1 C13 H13A 109.7 . .
C18 C13 H13A 138.1 2_667 .
C14 C13 H13A 109.7 . .
C17 C13 H13B 52.3 2_667 .
N2 C13 H13B 120.6 2_667 .
N1 C13 H13B 110.0 . .
C18 C13 H13B 93.0 2_667 .
C14 C13 H13B 110.5 . .
C16 C13 H13B 145.2 2_667 .
H13A C13 H13B 108.5 . .
C18 C14 N1 99.6(6) 2_667 2_667
C18 C14 N2 74.5(5) 2_667 .
C18 C14 C13 74.9(7) 2_667 .
N1 C14 C13 104.8(5) 2_667 .
N2 C14 C13 110.5(4) . .
C18 C14 C15 140.7(8) 2_667 2_667
N1 C14 C15 54.7(3) 2_667 2_667
N2 C14 C15 83.3(3) . 2_667
C13 C14 C15 83.4(4) . 2_667
C18 C14 C17 51.5(6) 2_667 2_667
N1 C14 C17 106.1(5) 2_667 2_667
N2 C14 C17 100.0(4) . 2_667
C15 C14 C17 103.1(4) 2_667 2_667
C18 C14 H14A 171.0 2_667 .
N1 C14 H14A 86.6 2_667 .
N2 C14 H14A 109.8 . .
C13 C14 H14A 109.9 . .
C15 C14 H14A 48.3 2_667 .
C17 C14 H14A 133.1 2_667 .
C18 C14 H14B 63.0 2_667 .
N1 C14 H14B 134.9 2_667 .
N2 C14 H14B 109.4 . .
C13 C14 H14B 109.1 . .
C15 C14 H14B 156.3 2_667 .
C17 C14 H14B 94.5 2_667 .
H14A C14 H14B 108.0 . .
N1 C15 C16 109.3(4) . .
C16 C15 C14 95.6(4) . 2_667
C16 C15 C17 97.0(4) . 2_667
C14 C15 C17 81.6(3) 2_667 2_667
N1 C15 H15A 109.5 . .
C16 C15 H15A 109.7 . .
C14 C15 H15A 147.1 2_667 .
C17 C15 H15A 75.0 2_667 .
N1 C15 H15B 109.9 . .
C16 C15 H15B 110.2 . .
C14 C15 H15B 80.8 2_667 .
C17 C15 H15B 148.8 2_667 .
H15A C15 H15B 108.2 . .
N2 C16 C15 109.5(4) . .
N2 C16 C13 46.7(3) . 2_667
C15 C16 C13 84.2(4) . 2_667
N2 C16 C18 49.5(2) . 2_667
C15 C16 C18 82.9(4) . 2_667
C13 C16 C18 81.7(3) 2_667 2_667
N2 C16 H16A 109.6 . .
C15 C16 H16A 110.0 . .
C13 C16 H16A 156.3 2_667 .
C18 C16 H16A 81.4 2_667 .
N2 C16 H16B 109.8 . .
C15 C16 H16B 109.6 . .
C13 C16 H16B 83.1 2_667 .
C18 C16 H16B 159.2 2_667 .
H16A C16 H16B 108.4 . .
N1 N2 C13 87.8(7) 2_667 2_667
N1 N2 C18 76.5(5) 2_667 2_667
C13 N2 C18 119.7(5) 2_667 2_667
N1 N2 C16 143.0(7) 2_667 .
C13 N2 C16 78.7(4) 2_667 .
C18 N2 C16 80.7(4) 2_667 .
N1 N2 C17 62.9(6) 2_667 .
C18 N2 C17 124.0(5) 2_667 .
C16 N2 C17 109.5(4) . .
N1 N2 C14 50.4(5) 2_667 .
C13 N2 C14 121.6(5) 2_667 .
C16 N2 C14 109.4(4) . .
C17 N2 C14 109.2(4) . .
N1 N2 H2D 110.9 2_667 .
C13 N2 H2D 119.4 2_667 .
C18 N2 H2D 120.6 2_667 .
C16 N2 H2D 105.7 . .
C17 N2 H2D 109.4 . .
C14 N2 H2D 113.5 . .
C13 C17 N1 86.3(5) 2_667 2_667
C13 C17 N2 62.7(5) 2_667 .
C13 C17 C18 74.6(6) 2_667 .
N1 C17 C18 101.8(4) 2_667 .
N2 C17 C18 108.9(4) . .
C13 C17 C14 52.0(6) 2_667 2_667
N1 C17 C14 98.2(4) 2_667 2_667
N2 C17 C14 94.8(4) . 2_667
C13 C17 C15 126.4(6) 2_667 2_667
N1 C17 C15 51.0(3) 2_667 2_667
N2 C17 C15 80.2(3) . 2_667
C18 C17 C15 83.5(4) . 2_667
C14 C17 C15 98.3(3) 2_667 2_667
C13 C17 H17A 172.9 2_667 .
N1 C17 H17A 87.4 2_667 .
N2 C17 H17A 110.3 . .
C18 C17 H17A 110.1 . .
C14 C17 H17A 132.5 2_667 .
C15 C17 H17A 50.6 2_667 .
C13 C17 H17B 74.3 2_667 .
N1 C17 H17B 136.3 2_667 .
N2 C17 H17B 109.5 . .
C18 C17 H17B 109.8 . .
C14 C17 H17B 99.6 2_667 .
C15 C17 H17B 158.7 2_667 .
H17A C17 H17B 108.3 . .
C14 C18 N2 76.6(5) 2_667 2_667
C14 C18 N1 50.9(4) 2_667 .
C14 C18 C13 76.6(7) 2_667 2_667
N2 C18 C13 111.9(5) 2_667 2_667
N1 C18 C13 91.3(4) . 2_667
C14 C18 C17 106.0(8) 2_667 .
N2 C18 C17 119.1(5) 2_667 .
N1 C18 C17 109.9(4) . .
C14 C18 C16 126.1(6) 2_667 2_667
N2 C18 C16 49.9(3) 2_667 2_667
N1 C18 C16 75.6(3) . 2_667
C13 C18 C16 114.6(5) 2_667 2_667
C17 C18 C16 96.6(4) . 2_667
C14 C18 H18A 63.1 2_667 .
N2 C18 H18A 123.0 2_667 .
N1 C18 H18A 109.2 . .
C13 C18 H18A 96.6 2_667 .
C17 C18 H18A 109.9 . .
C16 C18 H18A 148.5 2_667 .
C14 C18 H18B 144.0 2_667 .
N2 C18 H18B 81.6 2_667 .
N1 C18 H18B 109.9 . .
C13 C18 H18B 138.8 2_667 .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 C6 1.517(6) .
C5 S1 1.830(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 S2 1.814(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C5' C6' 1.508(6) .
C5' S1 1.810(6) .
C5' H5'1 0.9700 .
C5' H5'2 0.9700 .
C6' S2 1.829(5) .
C6' H6'1 0.9700 .
C6' H6'2 0.9700 .
O3 C2 1.248(4) .
O4 C2 1.263(4) .
O4 Cu2 2.317(4) 2_755
O3' C2 1.283(4) .
O4' C2 1.229(4) .
Cu1 O1 1.902(2) .
Cu1 O9 1.9132(19) .
Cu1 O5 2.040(2) .
Cu1 O7 2.0505(19) 2_755
Cu2 O8 1.916(2) 2_755
Cu2 O6 1.918(2) 2_855
Cu2 O9 1.9359(18) .
Cu2 O9 1.9481(17) 2_855
Cu2 O4 2.317(4) 2_755
Cu2 Cu2 2.8888(7) 2_855
C1 O2 1.223(4) .
C1 O1 1.261(4) .
C1 C3 1.497(4) .
C2 C4 1.528(4) .
C3 C4 1.353(4) .
C3 S2 1.758(3) .
C4 S1 1.742(3) .
C7 O5 1.238(3) .
C7 O6 1.260(4) .
C7 C10 1.504(4) .
C8 O7 1.240(3) .
C8 O8 1.261(4) .
C8 C9 1.513(4) .
C9 C10 1.336(4) .
C9 S3 1.760(3) .
C10 S4 1.762(3) .
C11 C12 1.493(6) .
C11 S3 1.790(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 S4 1.796(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
O6 Cu2 1.918(2) 2_855
O7 Cu1 2.0505(19) 2_755
O8 Cu2 1.916(2) 2_755
O9 Cu2 1.9481(17) 2_855
O9 H9 0.9800 .
O10 H1W 0.8500 .
O10 H2W 0.8500 .
N1 N2 0.727(6) 2_667
N1 C14 1.168(6) 2_667
N1 C17 1.324(7) 2_667
N1 C15 1.482(5) .
N1 C18 1.483(5) .
N1 C13 1.484(6) .
N1 H1D 1.0859 .
C13 C17 0.761(8) 2_667
C13 N2 1.323(8) 2_667
C13 C18 1.497(9) 2_667
C13 C14 1.508(7) .
C13 H13A 0.9600 .
C13 H13B 0.9601 .
C14 C18 0.740(8) 2_667
C14 N1 1.168(6) 2_667
C14 N2 1.488(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C15 C16 1.511(7) .
C15 H15A 0.9599 .
C15 H15B 0.9600 .
C16 N2 1.482(5) .
C16 H16A 0.9600 .
C16 H16B 0.9599 .
N2 N1 0.727(6) 2_667
N2 C13 1.323(8) 2_667
N2 C18 1.474(6) 2_667
N2 C17 1.486(6) .
N2 H2D 1.2000 .
C17 C13 0.761(8) 2_667
C17 N1 1.324(7) 2_667
C17 C18 1.507(7) .
C17 H17A 0.9600 .
C17 H17B 0.9599 .
C18 C14 0.740(8) 2_667
C18 N2 1.474(6) 2_667
C18 C13 1.497(9) 2_667
C18 H18A 0.9599 .
C18 H18B 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S1 C5 C6 S2 71.9(4) . .
S1 C5' C6' S2 -70.9(7) . .
Cu2 O4 C2 O4' -107.1(9) 2_755 .
Cu2 O4 C2 O3 -45.9(6) 2_755 .
Cu2 O4 C2 O3' -13.7(7) 2_755 .
Cu2 O4 C2 C4 144.9(3) 2_755 .
O2 C1 C3 C4 -9.5(4) . .
O1 C1 C3 C4 174.2(2) . .
O2 C1 C3 S2 171.3(2) . .
O1 C1 C3 S2 -5.0(3) . .
C1 C3 C4 C2 -1.7(4) . .
S2 C3 C4 C2 177.36(19) . .
C1 C3 C4 S1 -179.8(2) . .
S2 C3 C4 S1 -0.7(4) . .
O4' C2 C4 C3 -103.4(4) . .
O3 C2 C4 C3 110.3(4) . .
O4 C2 C4 C3 -80.0(4) . .
O3' C2 C4 C3 80.7(4) . .
O4' C2 C4 S1 75.0(4) . .
O3 C2 C4 S1 -71.3(4) . .
O4 C2 C4 S1 98.4(3) . .
O3' C2 C4 S1 -100.8(4) . .
O7 C8 C9 C10 -58.1(5) . .
O8 C8 C9 C10 125.2(3) . .
O7 C8 C9 S3 121.9(3) . .
O8 C8 C9 S3 -54.8(3) . .
C8 C9 C10 C7 0.1(5) . .
S3 C9 C10 C7 -179.8(2) . .
C8 C9 C10 S4 178.6(2) . .
S3 C9 C10 S4 -1.3(5) . .
O5 C7 C10 C9 -43.7(4) . .
O6 C7 C10 C9 139.2(3) . .
O5 C7 C10 S4 137.6(2) . .
O6 C7 C10 S4 -39.6(3) . .
S3 C11 C12 S4 69.0(4) . .
O2 C1 O1 Cu1 9.1(4) . .
C3 C1 O1 Cu1 -174.87(18) . .
O5 Cu1 O1 C1 72.7(2) . .
O7 Cu1 O1 C1 -69.0(2) 2_755 .
O6 C7 O5 Cu1 -7.0(5) . .
C10 C7 O5 Cu1 176.28(19) . .
O1 Cu1 O5 C7 144.5(3) . .
O9 Cu1 O5 C7 -28.0(3) . .
O7 Cu1 O5 C7 -119.9(3) 2_755 .
O5 C7 O6 Cu2 7.7(5) . 2_855
C10 C7 O6 Cu2 -175.4(2) . 2_855
O8 C8 O7 Cu1 -21.8(5) . 2_755
C9 C8 O7 Cu1 162.0(2) . 2_755
O7 C8 O8 Cu2 4.9(5) . 2_755
C9 C8 O8 Cu2 -178.8(2) . 2_755
O5 Cu1 O9 Cu2 170.80(11) . .
O7 Cu1 O9 Cu2 -47.58(11) 2_755 .
O5 Cu1 O9 Cu2 60.20(11) . 2_855
O7 Cu1 O9 Cu2 -158.18(11) 2_755 2_855
O8 Cu2 O9 Cu1 57.94(12) 2_755 .
O9 Cu2 O9 Cu1 -118.92(13) 2_855 .
O4 Cu2 O9 Cu1 152.71(13) 2_755 .
Cu2 Cu2 O9 Cu1 -118.92(13) 2_855 .
O8 Cu2 O9 Cu2 176.85(10) 2_755 2_855
O9 Cu2 O9 Cu2 0.0 2_855 2_855
O4 Cu2 O9 Cu2 -88.37(11) 2_755 2_855
C3 C4 S1 C5' -2.9(3) . .
C2 C4 S1 C5' 178.8(3) . .
C3 C4 S1 C5 22.9(3) . .
C2 C4 S1 C5 -155.4(2) . .
C6' C5' S1 C4 39.0(5) . .
C6' C5' S1 C5 -43.4(5) . .
C6 C5 S1 C4 -58.7(4) . .
C6 C5 S1 C5' 44.8(5) . .
C4 C3 S2 C6 6.1(3) . .
C1 C3 S2 C6 -174.8(2) . .
C4 C3 S2 C6' -23.3(4) . .
C1 C3 S2 C6' 155.8(3) . .
C5 C6 S2 C3 -41.8(3) . .
C5 C6 S2 C6' 41.7(4) . .
C5' C6' S2 C3 59.3(6) . .
C5' C6' S2 C6 -43.7(5) . .
C10 C9 S3 C11 7.9(4) . .
C8 C9 S3 C11 -172.0(2) . .
C12 C11 S3 C9 -41.3(3) . .
C9 C10 S4 C12 20.0(3) . .
C7 C10 S4 C12 -161.3(2) . .
C11 C12 S4 C10 -53.9(3) . .
N2 N1 C13 C17 -140.7(8) 2_667 2_667
C14 N1 C13 C17 141.6(9) 2_667 2_667
C15 N1 C13 C17 37.6(7) . 2_667
C18 N1 C13 C17 158.4(7) . 2_667
C14 N1 C13 N2 -77.7(8) 2_667 2_667
C17 N1 C13 N2 140.7(8) 2_667 2_667
C15 N1 C13 N2 178.3(7) . 2_667
C18 N1 C13 N2 -61.0(5) . 2_667
N2 N1 C13 C18 147.8(6) 2_667 2_667
C14 N1 C13 C18 70.1(8) 2_667 2_667
C17 N1 C13 C18 -71.5(7) 2_667 2_667
C15 N1 C13 C18 -33.9(4) . 2_667
C18 N1 C13 C18 86.8(5) . 2_667
N2 N1 C13 C14 121.9(6) 2_667 .
C14 N1 C13 C14 44.2(10) 2_667 .
C17 N1 C13 C14 -97.4(8) 2_667 .
C15 N1 C13 C14 -59.8(5) . .
C18 N1 C13 C14 60.9(6) . .
N2 N1 C13 C16 28.1(5) 2_667 2_667
C14 N1 C13 C16 -49.6(7) 2_667 2_667
C17 N1 C13 C16 168.8(7) 2_667 2_667
C15 N1 C13 C16 -153.6(4) . 2_667
C18 N1 C13 C16 -32.9(4) . 2_667
C17 C13 C14 C18 -0.2(6) 2_667 2_667
N2 C13 C14 C18 94.7(7) 2_667 2_667
N1 C13 C14 C18 65.7(6) . 2_667
C16 C13 C14 C18 147.1(6) 2_667 2_667
C17 C13 C14 N1 -96.4(7) 2_667 2_667
N2 C13 C14 N1 -1.4(7) 2_667 2_667
N1 C13 C14 N1 -30.5(6) . 2_667
C18 C13 C14 N1 -96.2(7) 2_667 2_667
C16 C13 C14 N1 50.9(4) 2_667 2_667
C17 C13 C14 N2 -66.8(7) 2_667 .
N2 C13 C14 N2 28.1(8) 2_667 .
N1 C13 C14 N2 -1.0(6) . .
C18 C13 C14 N2 -66.6(6) 2_667 .
C16 C13 C14 N2 80.5(4) 2_667 .
C17 C13 C14 C15 -147.2(6) 2_667 2_667
N2 C13 C14 C15 -52.2(5) 2_667 2_667
N1 C13 C14 C15 -81.3(4) . 2_667
C18 C13 C14 C15 -147.0(7) 2_667 2_667
C16 C13 C14 C15 0.1(3) 2_667 2_667
N2 C13 C14 C17 94.9(7) 2_667 2_667
N1 C13 C14 C17 65.8(6) . 2_667
C18 C13 C14 C17 0.2(6) 2_667 2_667
C16 C13 C14 C17 147.3(7) 2_667 2_667
C14 N1 C15 C16 -75.2(6) 2_667 .
C17 N1 C15 C16 79.9(5) 2_667 .
C18 N1 C15 C16 -58.8(6) . .
C13 N1 C15 C16 61.6(6) . .
C17 N1 C15 C14 155.0(5) 2_667 2_667
C18 N1 C15 C14 16.4(4) . 2_667
C13 N1 C15 C14 136.7(5) . 2_667
C14 N1 C15 C17 -155.0(5) 2_667 2_667
C18 N1 C15 C17 -138.6(5) . 2_667
C13 N1 C15 C17 -18.3(3) . 2_667
N1 C15 C16 N2 -1.4(7) . .
C14 C15 C16 N2 -40.0(5) 2_667 .
C17 C15 C16 N2 42.2(5) 2_667 .
N1 C15 C16 C13 38.5(5) . 2_667
C14 C15 C16 C13 -0.1(3) 2_667 2_667
C17 C15 C16 C13 82.1(3) 2_667 2_667
N1 C15 C16 C18 -43.8(4) . 2_667
C14 C15 C16 C18 -82.5(3) 2_667 2_667
C17 C15 C16 C18 -0.3(2) 2_667 2_667
C15 C16 N2 N1 -9.4(13) . 2_667
C13 C16 N2 N1 -70.7(11) 2_667 2_667
C18 C16 N2 N1 52.3(10) 2_667 2_667
C15 C16 N2 C13 61.3(5) . 2_667
C18 C16 N2 C13 123.0(5) 2_667 2_667
C15 C16 N2 C18 -61.7(5) . 2_667
C13 C16 N2 C18 -123.0(5) 2_667 2_667
C15 C16 N2 C17 61.2(6) . .
C13 C16 N2 C17 -0.1(3) 2_667 .
C18 C16 N2 C17 122.9(5) 2_667 .
C15 C16 N2 C14 -58.5(6) . .
C13 C16 N2 C14 -119.8(5) 2_667 .
C18 C16 N2 C14 3.2(4) 2_667 .
C18 C14 N2 N1 -150.4(11) 2_667 2_667
C13 C14 N2 N1 -83.5(8) . 2_667
C15 C14 N2 N1 -3.1(7) 2_667 2_667
C17 C14 N2 N1 -105.3(8) 2_667 2_667
C18 C14 N2 C13 -95.1(8) 2_667 2_667
N1 C14 N2 C13 55.3(7) 2_667 2_667
C13 C14 N2 C13 -28.2(7) . 2_667
C15 C14 N2 C13 52.2(5) 2_667 2_667
C17 C14 N2 C13 -50.0(5) 2_667 2_667
N1 C14 N2 C18 150.4(11) 2_667 2_667
C13 C14 N2 C18 66.9(7) . 2_667
C15 C14 N2 C18 147.3(8) 2_667 2_667
C17 C14 N2 C18 45.1(6) 2_667 2_667
C18 C14 N2 C16 -6.6(8) 2_667 .
N1 C14 N2 C16 143.8(9) 2_667 .
C13 C14 N2 C16 60.3(6) . .
C15 C14 N2 C16 140.7(4) 2_667 .
C17 C14 N2 C16 38.5(5) 2_667 .
C18 C14 N2 C17 -126.4(7) 2_667 .
N1 C14 N2 C17 24.0(7) 2_667 .
C13 C14 N2 C17 -59.5(5) . .
C15 C14 N2 C17 20.9(4) 2_667 .
C17 C14 N2 C17 -81.3(4) 2_667 .
N1 N2 C17 C13 140.6(9) 2_667 2_667
C18 N2 C17 C13 92.0(7) 2_667 2_667
C16 N2 C17 C13 0.3(7) . 2_667
C14 N2 C17 C13 120.0(6) . 2_667
C13 N2 C17 N1 -140.6(9) 2_667 2_667
C18 N2 C17 N1 -48.6(6) 2_667 2_667
C16 N2 C17 N1 -140.4(7) . 2_667
C14 N2 C17 N1 -20.6(5) . 2_667
N1 N2 C17 C18 80.2(7) 2_667 .
C13 N2 C17 C18 -60.4(6) 2_667 .
C18 N2 C17 C18 31.6(8) 2_667 .
C16 N2 C17 C18 -60.2(6) . .
C14 N2 C17 C18 59.6(6) . .
N1 N2 C17 C14 98.2(6) 2_667 2_667
C13 N2 C17 C14 -42.4(5) 2_667 2_667
C18 N2 C17 C14 49.6(6) 2_667 2_667
C16 N2 C17 C14 -42.1(5) . 2_667
C14 N2 C17 C14 77.6(5) . 2_667
N1 N2 C17 C15 0.6(5) 2_667 2_667
C13 N2 C17 C15 -140.0(7) 2_667 2_667
C18 N2 C17 C15 -48.0(5) 2_667 2_667
C16 N2 C17 C15 -139.7(4) . 2_667
C14 N2 C17 C15 -20.0(4) . 2_667
N2 N1 C18 C14 150.6(11) 2_667 2_667
C17 N1 C18 C14 -139.6(10) 2_667 2_667
C15 N1 C18 C14 -34.9(9) . 2_667
C13 N1 C18 C14 -155.7(8) . 2_667
C14 N1 C18 N2 -150.6(11) 2_667 2_667
C17 N1 C18 N2 69.8(8) 2_667 2_667
C15 N1 C18 N2 174.5(9) . 2_667
C13 N1 C18 N2 53.7(6) . 2_667
N2 N1 C18 C13 -137.8(7) 2_667 2_667
C14 N1 C18 C13 71.5(8) 2_667 2_667
C17 N1 C18 C13 -68.0(7) 2_667 2_667
C15 N1 C18 C13 36.7(5) . 2_667
C13 N1 C18 C13 -84.1(5) . 2_667
N2 N1 C18 C17 -114.7(7) 2_667 .
C14 N1 C18 C17 94.7(9) 2_667 .
C17 N1 C18 C17 -44.9(9) 2_667 .
C15 N1 C18 C17 59.8(6) . .
C13 N1 C18 C17 -61.0(6) . .
N2 N1 C18 C16 -22.8(6) 2_667 2_667
C14 N1 C18 C16 -173.4(9) 2_667 2_667
C17 N1 C18 C16 47.0(7) 2_667 2_667
C15 N1 C18 C16 151.7(4) . 2_667
C13 N1 C18 C16 30.9(4) . 2_667
C13 C17 C18 C14 0.2(6) 2_667 2_667
N1 C17 C18 C14 83.0(7) 2_667 2_667
N2 C17 C18 C14 53.5(7) . 2_667
C15 C17 C18 C14 130.8(7) 2_667 2_667
C13 C17 C18 N2 -83.1(7) 2_667 2_667
N1 C17 C18 N2 -0.3(6) 2_667 2_667
N2 C17 C18 N2 -29.8(7) . 2_667
C14 C17 C18 N2 -83.3(6) 2_667 2_667
C15 C17 C18 N2 47.5(5) 2_667 2_667
C13 C17 C18 N1 -53.4(6) 2_667 .
N1 C17 C18 N1 29.4(6) 2_667 .
N2 C17 C18 N1 -0.1(6) . .
C14 C17 C18 N1 -53.6(5) 2_667 .
C15 C17 C18 N1 77.2(4) 2_667 .
N1 C17 C18 C13 82.8(5) 2_667 2_667
N2 C17 C18 C13 53.3(5) . 2_667
C14 C17 C18 C13 -0.2(6) 2_667 2_667
C15 C17 C18 C13 130.6(6) 2_667 2_667
C13 C17 C18 C16 -130.4(6) 2_667 2_667
N1 C17 C18 C16 -47.6(4) 2_667 2_667
N2 C17 C18 C16 -77.1(4) . 2_667
C14 C17 C18 C16 -130.6(7) 2_667 2_667
C15 C17 C18 C16 0.3(2) 2_667 2_667
