#------------------------------------------------------------------------------
#$Date: 2015-10-09 15:14:41 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161929 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036420.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_7036420
loop_
_publ_author_name
'Maji, Ram Chandra'
'Bhandari, Anirban'
'Singh, Ravindra'
'Roy, Suprakash'
'Chatterjee, Sudip K.'
'Bowles, Faye L.'
'Ghiassi, Kamran B.'
'Maji, Milan'
'Olmstead, Marilyn M.'
'Patra, Apurba K.'
_publ_section_title
;
 Copper coordinated ligand thioether-S and NO2(-) oxidation: relevance to
 the CuM site of hydroxylases.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17587
_journal_page_last               17599
_journal_paper_doi               10.1039/c5dt02184g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 Cu2 N6 O10 S2'
_chemical_formula_sum            'C26 H22 Cu2 N6 O10 S2'
_chemical_formula_weight         769.70
_chemical_name_common            RM-6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.763(2)
_cell_angle_beta                 101.288(2)
_cell_angle_gamma                90.422(3)
_cell_formula_units_Z            1
_cell_length_a                   7.77240(14)
_cell_length_b                   9.2706(17)
_cell_length_c                   10.851(2)
_cell_measurement_reflns_used    6363
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      3.2
_cell_volume                     736.39(19)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'Apex 2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Beamline 11.3.1 ALS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10344
_diffrn_reflns_theta_full        33.04
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.889
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.064(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                7660
_reflns_number_total             7998
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5dt02184g2.cif
_cod_data_source_block           mn2122
_cod_depositor_comments
'Adding full bibliography for 7036418--7036421.cif.'
_cod_database_code               7036420
loop_
_symmetry_equiv_pos_as_xyz
'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 0.95780(4) 0.69383(4) 0.97579(3) 0.01371(9) Uani 1 1 d .
Cu2 Cu 0.50184(4) 0.33589(4) 1.14002(3) 0.01369(9) Uani 1 1 d .
S1 S 0.86545(11) 0.92235(9) 1.21121(8) 0.01823(16) Uani 1 1 d .
S2 S 0.28052(11) 0.09955(10) 0.90908(8) 0.01887(16) Uani 1 1 d .
O1 O 0.9788(4) 0.8900(3) 1.1068(3) 0.0171(5) Uani 1 1 d .
O2 O 0.7556(3) 0.3516(3) 1.0780(3) 0.0184(5) Uani 1 1 d .
O3 O 0.4491(4) 0.1345(3) 1.0156(3) 0.0185(5) Uani 1 1 d .
O4 O 0.2471(3) 0.6692(3) 1.0225(3) 0.0196(5) Uani 1 1 d .
O5 O 0.9856(4) 0.8031(3) 0.8452(2) 0.0189(5) Uani 1 1 d .
O6 O 0.8267(5) 0.9297(3) 0.7293(3) 0.0323(7) Uani 1 1 d .
O7 O 0.6992(4) 0.7983(4) 0.8274(3) 0.0299(6) Uani 1 1 d .
O8 O 0.6160(4) 0.2362(3) 1.2723(3) 0.0193(5) Uani 1 1 d .
O9 O 0.5381(5) 0.0964(3) 1.3864(3) 0.0314(7) Uani 1 1 d .
O10 O 0.3397(4) 0.2134(4) 1.2882(3) 0.0290(6) Uani 1 1 d .
N1 N 0.8802(4) 0.5006(3) 0.8396(3) 0.0158(5) Uani 1 1 d .
N2 N 0.8870(4) 0.5823(3) 1.0910(3) 0.0150(5) Uani 1 1 d .
N3 N 0.4858(4) 0.5282(3) 1.2726(3) 0.0163(5) Uani 1 1 d .
N4 N 0.3704(4) 0.4418(3) 1.0194(3) 0.0158(5) Uani 1 1 d .
N5 N 0.8318(5) 0.8453(3) 0.7996(3) 0.0224(6) Uani 1 1 d .
N6 N 0.4927(5) 0.1806(3) 1.3172(3) 0.0218(6) Uani 1 1 d .
C1 C 0.8843(5) 0.4671(4) 0.7124(4) 0.0182(7) Uani 1 1 d .
H1 H 0.9361 0.5387 0.6802 0.022 Uiso 1 1 calc R
C2 C 0.8145(5) 0.3302(4) 0.6262(3) 0.0199(6) Uani 1 1 d .
H2 H 0.8195 0.3079 0.5362 0.024 Uiso 1 1 calc R
C3 C 0.7374(5) 0.2264(4) 0.6731(4) 0.0207(6) Uani 1 1 d .
H3 H 0.6879 0.1323 0.6157 0.025 Uiso 1 1 calc R
C4 C 0.7336(5) 0.2620(4) 0.8052(3) 0.0184(6) Uani 1 1 d .
H4 H 0.6818 0.1927 0.8398 0.022 Uiso 1 1 calc R
C5 C 0.8064(4) 0.3998(4) 0.8854(3) 0.0141(5) Uani 1 1 d .
C6 C 0.8145(4) 0.4438(4) 1.0298(3) 0.0144(6) Uani 1 1 d .
C7 C 0.9227(4) 0.6310(4) 1.2290(3) 0.0152(6) Uani 1 1 d .
C8 C 0.9808(5) 0.5339(4) 1.3046(4) 0.0195(6) Uani 1 1 d .
H8 H 0.9916 0.4310 1.2631 0.023 Uiso 1 1 calc R
C9 C 1.0228(5) 0.5867(5) 1.4398(4) 0.0248(7) Uani 1 1 d .
H9 H 1.0644 0.5194 1.4896 0.030 Uiso 1 1 calc R
C10 C 1.0054(6) 0.7348(5) 1.5039(4) 0.0267(8) Uani 1 1 d .
H10 H 1.0308 0.7681 1.5968 0.032 Uiso 1 1 calc R
C11 C 0.9506(5) 0.8344(5) 1.4312(3) 0.0219(7) Uani 1 1 d .
H11 H 0.9408 0.9372 1.4738 0.026 Uiso 1 1 calc R
C12 C 0.9099(5) 0.7818(4) 1.2946(3) 0.0185(6) Uani 1 1 d .
C13 C 0.6433(5) 0.8718(4) 1.1248(4) 0.0211(7) Uani 1 1 d .
H13A H 0.6043 0.9442 1.0757 0.032 Uiso 1 1 calc R
H13B H 0.5677 0.8724 1.1873 0.032 Uiso 1 1 calc R
H13C H 0.6363 0.7711 1.0639 0.032 Uiso 1 1 calc R
C14 C 0.5479(5) 0.5640(5) 1.4018(4) 0.0198(7) Uani 1 1 d .
H14 H 0.6156 0.4945 1.4375 0.024 Uiso 1 1 calc R
C15 C 0.5167(5) 0.6995(4) 1.4857(4) 0.0237(7) Uani 1 1 d .
H15 H 0.5608 0.7220 1.5773 0.028 Uiso 1 1 calc R
C16 C 0.4196(5) 0.8013(4) 1.4325(4) 0.0223(7) Uani 1 1 d .
H16 H 0.3980 0.8954 1.4873 0.027 Uiso 1 1 calc R
C17 C 0.3543(5) 0.7642(4) 1.2983(4) 0.0192(6) Uani 1 1 d .
H17 H 0.2870 0.8319 1.2600 0.023 Uiso 1 1 calc R
C18 C 0.3894(4) 0.6270(4) 1.2221(3) 0.0166(6) Uani 1 1 d .
C19 C 0.3273(4) 0.5792(4) 1.0759(3) 0.0161(6) Uani 1 1 d .
C20 C 0.3354(4) 0.3870(4) 0.8823(3) 0.0164(6) Uani 1 1 d .
C21 C 0.3582(5) 0.4780(4) 0.8019(4) 0.0210(7) Uani 1 1 d .
H21 H 0.3922 0.5817 0.8400 0.025 Uiso 1 1 calc R
C22 C 0.3317(5) 0.4183(5) 0.6668(4) 0.0250(8) Uani 1 1 d .
H22 H 0.3489 0.4819 0.6142 0.030 Uiso 1 1 calc R
C23 C 0.2805(5) 0.2675(5) 0.6074(4) 0.0281(8) Uani 1 1 d .
H23 H 0.2604 0.2284 0.5150 0.034 Uiso 1 1 calc R
C24 C 0.2594(5) 0.1757(5) 0.6843(4) 0.0242(7) Uani 1 1 d .
H24 H 0.2266 0.0720 0.6452 0.029 Uiso 1 1 calc R
C25 C 0.2862(5) 0.2348(4) 0.8202(3) 0.0183(6) Uani 1 1 d .
C26 C 0.1039(5) 0.1546(4) 0.9900(4) 0.0213(7) Uani 1 1 d .
H26A H 0.0927 0.0897 1.0463 0.032 Uiso 1 1 calc R
H26B H -0.0056 0.1452 0.9249 0.032 Uiso 1 1 calc R
H26C H 0.1270 0.2591 1.0436 0.032 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1430 0.1480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2910 1.4800 '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_3
O1 Cu1 N2 94.30(11) .
O1 Cu1 N1 167.41(12) .
N2 Cu1 N1 82.57(12) .
O1 Cu1 O5 87.76(11) .
N2 Cu1 O5 170.16(12) .
N1 Cu1 O5 93.36(11) .
O1 Cu1 O4 92.11(11) 1_655
N2 Cu1 O4 98.18(11) 1_655
N1 Cu1 O4 100.40(12) 1_655
O5 Cu1 O4 91.35(11) 1_655
O3 Cu2 N4 94.98(12) .
O3 Cu2 O8 87.47(11) .
N4 Cu2 O8 174.20(12) .
O3 Cu2 N3 163.50(11) .
N4 Cu2 N3 82.45(12) .
O8 Cu2 N3 93.72(12) .
O3 Cu2 O2 89.55(11) .
N4 Cu2 O2 95.25(11) .
O8 Cu2 O2 90.02(10) .
N3 Cu2 O2 106.89(12) .
O1 S1 C12 105.45(16) .
O1 S1 C13 106.07(17) .
C12 S1 C13 102.68(17) .
O3 S2 C26 106.45(17) .
O3 S2 C25 105.57(16) .
C26 S2 C25 102.56(17) .
S1 O1 Cu1 121.08(16) .
C6 O2 Cu2 130.9(2) .
S2 O3 Cu2 120.61(17) .
C19 O4 Cu1 128.6(2) 1_455
N5 O5 Cu1 108.4(2) .
N6 O8 Cu2 108.5(2) .
C1 N1 C5 119.4(3) .
C1 N1 Cu1 127.7(3) .
C5 N1 Cu1 112.8(2) .
C6 N2 C7 119.2(3) .
C6 N2 Cu1 115.0(2) .
C7 N2 Cu1 125.5(2) .
C14 N3 C18 118.8(3) .
C14 N3 Cu2 127.9(3) .
C18 N3 Cu2 113.2(2) .
C19 N4 C20 119.9(3) .
C19 N4 Cu2 115.4(2) .
C20 N4 Cu2 124.5(2) .
O6 N5 O7 123.1(4) .
O6 N5 O5 117.5(4) .
O7 N5 O5 119.4(3) .
O10 N6 O9 123.3(4) .
O10 N6 O8 119.5(3) .
O9 N6 O8 117.2(4) .
N1 C1 C2 121.6(3) .
N1 C1 H1 119.2 .
C2 C1 H1 119.2 .
C3 C2 C1 119.1(3) .
C3 C2 H2 120.4 .
C1 C2 H2 120.4 .
C2 C3 C4 118.9(3) .
C2 C3 H3 120.5 .
C4 C3 H3 120.5 .
C5 C4 C3 118.9(3) .
C5 C4 H4 120.6 .
C3 C4 H4 120.6 .
N1 C5 C4 122.1(3) .
N1 C5 C6 115.8(3) .
C4 C5 C6 122.0(3) .
O2 C6 N2 128.2(3) .
O2 C6 C5 118.3(3) .
N2 C6 C5 113.4(3) .
C8 C7 C12 117.7(3) .
C8 C7 N2 121.7(3) .
C12 C7 N2 120.5(3) .
C9 C8 C7 120.4(3) .
C9 C8 H8 119.8 .
C7 C8 H8 119.8 .
C10 C9 C8 121.5(4) .
C10 C9 H9 119.2 .
C8 C9 H9 119.2 .
C9 C10 C11 119.4(4) .
C9 C10 H10 120.3 .
C11 C10 H10 120.3 .
C10 C11 C12 119.2(4) .
C10 C11 H11 120.4 .
C12 C11 H11 120.4 .
C11 C12 C7 121.7(3) .
C11 C12 S1 115.4(3) .
C7 C12 S1 122.5(3) .
S1 C13 H13A 109.5 .
S1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
S1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N3 C14 C15 122.2(4) .
N3 C14 H14 118.9 .
C15 C14 H14 118.9 .
C16 C15 C14 118.5(3) .
C16 C15 H15 120.7 .
C14 C15 H15 120.7 .
C15 C16 C17 119.4(3) .
C15 C16 H16 120.3 .
C17 C16 H16 120.3 .
C18 C17 C16 118.5(3) .
C18 C17 H17 120.7 .
C16 C17 H17 120.7 .
N3 C18 C17 122.6(3) .
N3 C18 C19 115.4(3) .
C17 C18 C19 122.0(3) .
O4 C19 N4 128.1(3) .
O4 C19 C18 118.5(3) .
N4 C19 C18 113.4(3) .
C21 C20 C25 116.8(3) .
C21 C20 N4 122.3(3) .
C25 C20 N4 120.8(3) .
C22 C21 C20 120.9(4) .
C22 C21 H21 119.6 .
C20 C21 H21 119.6 .
C23 C22 C21 121.2(4) .
C23 C22 H22 119.4 .
C21 C22 H22 119.4 .
C24 C23 C22 119.1(4) .
C24 C23 H23 120.5 .
C22 C23 H23 120.5 .
C23 C24 C25 120.1(4) .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C24 C25 C20 122.0(3) .
C24 C25 S2 115.2(3) .
C20 C25 S2 122.4(3) .
S2 C26 H26A 109.5 .
S2 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
S2 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.963(3) .
Cu1 N2 1.974(3) .
Cu1 N1 1.988(3) .
Cu1 O5 1.994(3) .
Cu1 O4 2.234(3) 1_655
Cu2 O3 1.970(3) .
Cu2 N4 1.977(3) .
Cu2 O8 1.984(3) .
Cu2 N3 1.986(3) .
Cu2 O2 2.222(2) .
S1 O1 1.536(3) .
S1 C12 1.778(4) .
S1 C13 1.788(4) .
S2 O3 1.535(3) .
S2 C26 1.776(4) .
S2 C25 1.782(4) .
O2 C6 1.242(4) .
O4 C19 1.244(4) .
O4 Cu1 2.234(3) 1_455
O5 N5 1.306(4) .
O6 N5 1.228(4) .
O7 N5 1.236(5) .
O8 N6 1.317(4) .
O9 N6 1.232(4) .
O10 N6 1.232(5) .
N1 C1 1.337(5) .
N1 C5 1.343(4) .
N2 C6 1.336(4) .
N2 C7 1.411(4) .
N3 C14 1.337(5) .
N3 C18 1.350(4) .
N4 C19 1.332(4) .
N4 C20 1.405(4) .
C1 C2 1.388(5) .
C1 H1 0.9500 .
C2 C3 1.386(5) .
C2 H2 0.9500 .
C3 C4 1.387(5) .
C3 H3 0.9500 .
C4 C5 1.379(5) .
C4 H4 0.9500 .
C5 C6 1.496(5) .
C7 C8 1.397(5) .
C7 C12 1.400(5) .
C8 C9 1.385(5) .
C8 H8 0.9500 .
C9 C10 1.381(6) .
C9 H9 0.9500 .
C10 C11 1.388(6) .
C10 H10 0.9500 .
C11 C12 1.399(5) .
C11 H11 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.392(5) .
C14 H14 0.9500 .
C15 C16 1.388(6) .
C15 H15 0.9500 .
C16 C17 1.390(5) .
C16 H16 0.9500 .
C17 C18 1.377(5) .
C17 H17 0.9500 .
C18 C19 1.504(5) .
C20 C21 1.401(5) .
C20 C25 1.403(5) .
C21 C22 1.392(5) .
C21 H21 0.9500 .
C22 C23 1.390(7) .
C22 H22 0.9500 .
C23 C24 1.373(6) .
C23 H23 0.9500 .
C24 C25 1.399(5) .
C24 H24 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C12 S1 O1 Cu1 56.8(2) .
C13 S1 O1 Cu1 -51.7(2) .
N2 Cu1 O1 S1 -29.4(2) .
N1 Cu1 O1 S1 45.6(6) .
O5 Cu1 O1 S1 141.0(2) .
O4 Cu1 O1 S1 -127.77(19) 1_655
O3 Cu2 O2 C6 121.1(3) .
N4 Cu2 O2 C6 26.1(3) .
O8 Cu2 O2 C6 -151.5(3) .
N3 Cu2 O2 C6 -57.6(3) .
C26 S2 O3 Cu2 -52.5(2) .
C25 S2 O3 Cu2 56.0(2) .
N4 Cu2 O3 S2 -27.8(2) .
O8 Cu2 O3 S2 146.9(2) .
N3 Cu2 O3 S2 52.4(5) .
O2 Cu2 O3 S2 -123.06(19) .
O1 Cu1 O5 N5 -84.4(2) .
N1 Cu1 O5 N5 83.1(2) .
O4 Cu1 O5 N5 -176.4(2) 1_655
O3 Cu2 O8 N6 -78.5(2) .
N3 Cu2 O8 N6 85.1(2) .
O2 Cu2 O8 N6 -168.0(2) .
O1 Cu1 N1 C1 105.1(6) .
N2 Cu1 N1 C1 -178.6(3) .
O5 Cu1 N1 C1 10.4(3) .
O4 Cu1 N1 C1 -81.6(3) 1_655
O1 Cu1 N1 C5 -70.5(6) .
N2 Cu1 N1 C5 5.8(2) .
O5 Cu1 N1 C5 -165.2(2) .
O4 Cu1 N1 C5 102.8(2) 1_655
O1 Cu1 N2 C6 163.7(2) .
N1 Cu1 N2 C6 -4.1(2) .
O4 Cu1 N2 C6 -103.6(2) 1_655
O1 Cu1 N2 C7 -22.9(3) .
N1 Cu1 N2 C7 169.3(3) .
O5 Cu1 N2 C7 -124.7(6) .
O4 Cu1 N2 C7 69.8(3) 1_655
O3 Cu2 N3 C14 97.6(5) .
N4 Cu2 N3 C14 179.5(3) .
O8 Cu2 N3 C14 3.9(3) .
O2 Cu2 N3 C14 -87.2(3) .
O3 Cu2 N3 C18 -77.7(5) .
N4 Cu2 N3 C18 4.3(2) .
O8 Cu2 N3 C18 -171.4(2) .
O2 Cu2 N3 C18 97.5(2) .
O3 Cu2 N4 C19 161.1(2) .
N3 Cu2 N4 C19 -2.5(2) .
O2 Cu2 N4 C19 -108.9(2) .
O3 Cu2 N4 C20 -24.6(3) .
N3 Cu2 N4 C20 171.8(3) .
O2 Cu2 N4 C20 65.4(3) .
Cu1 O5 N5 O6 171.6(2) .
Cu1 O5 N5 O7 -9.1(4) .
Cu2 O8 N6 O10 -9.7(4) .
Cu2 O8 N6 O9 169.9(2) .
C5 N1 C1 C2 -0.2(5) .
Cu1 N1 C1 C2 -175.5(3) .
N1 C1 C2 C3 0.6(6) .
C1 C2 C3 C4 -0.5(5) .
C2 C3 C4 C5 0.2(5) .
C1 N1 C5 C4 -0.2(5) .
Cu1 N1 C5 C4 175.8(3) .
C1 N1 C5 C6 177.5(3) .
Cu1 N1 C5 C6 -6.6(4) .
C3 C4 C5 N1 0.2(5) .
C3 C4 C5 C6 -177.3(3) .
Cu2 O2 C6 N2 78.8(4) .
Cu2 O2 C6 C5 -101.2(3) .
C7 N2 C6 O2 7.8(5) .
Cu1 N2 C6 O2 -178.4(3) .
C7 N2 C6 C5 -172.2(3) .
Cu1 N2 C6 C5 1.6(4) .
N1 C5 C6 O2 -176.6(3) .
C4 C5 C6 O2 1.0(5) .
N1 C5 C6 N2 3.4(4) .
C4 C5 C6 N2 -179.0(3) .
C6 N2 C7 C8 36.8(5) .
Cu1 N2 C7 C8 -136.3(3) .
C6 N2 C7 C12 -146.7(3) .
Cu1 N2 C7 C12 40.2(4) .
C12 C7 C8 C9 0.3(5) .
N2 C7 C8 C9 176.9(3) .
C7 C8 C9 C10 1.3(6) .
C8 C9 C10 C11 -2.3(6) .
C9 C10 C11 C12 1.5(6) .
C10 C11 C12 C7 0.1(6) .
C10 C11 C12 S1 -173.1(3) .
C8 C7 C12 C11 -1.1(5) .
N2 C7 C12 C11 -177.7(3) .
C8 C7 C12 S1 171.7(3) .
N2 C7 C12 S1 -4.9(5) .
O1 S1 C12 C11 130.7(3) .
C13 S1 C12 C11 -118.5(3) .
O1 S1 C12 C7 -42.5(3) .
C13 S1 C12 C7 68.3(3) .
C18 N3 C14 C15 -0.1(5) .
Cu2 N3 C14 C15 -175.2(3) .
N3 C14 C15 C16 -0.8(6) .
C14 C15 C16 C17 1.1(5) .
C15 C16 C17 C18 -0.4(5) .
C14 N3 C18 C17 0.9(5) .
Cu2 N3 C18 C17 176.6(3) .
C14 N3 C18 C19 179.0(3) .
Cu2 N3 C18 C19 -5.2(4) .
C16 C17 C18 N3 -0.6(5) .
C16 C17 C18 C19 -178.6(3) .
Cu1 O4 C19 N4 89.5(4) 1_455
Cu1 O4 C19 C18 -91.8(3) 1_455
C20 N4 C19 O4 4.5(5) .
Cu2 N4 C19 O4 179.1(3) .
C20 N4 C19 C18 -174.2(3) .
Cu2 N4 C19 C18 0.4(4) .
N3 C18 C19 O4 -175.6(3) .
C17 C18 C19 O4 2.6(5) .
N3 C18 C19 N4 3.3(4) .
C17 C18 C19 N4 -178.6(3) .
C19 N4 C20 C21 39.3(5) .
Cu2 N4 C20 C21 -134.8(3) .
C19 N4 C20 C25 -144.8(3) .
Cu2 N4 C20 C25 41.1(4) .
C25 C20 C21 C22 0.4(5) .
N4 C20 C21 C22 176.4(3) .
C20 C21 C22 C23 0.5(6) .
C21 C22 C23 C24 -1.3(6) .
C22 C23 C24 C25 1.1(6) .
C23 C24 C25 C20 -0.2(6) .
C23 C24 C25 S2 -172.7(3) .
C21 C20 C25 C24 -0.6(5) .
N4 C20 C25 C24 -176.6(3) .
C21 C20 C25 S2 171.4(3) .
N4 C20 C25 S2 -4.7(5) .
O3 S2 C25 C24 129.0(3) .
C26 S2 C25 C24 -119.7(3) .
O3 S2 C25 C20 -43.5(3) .
C26 S2 C25 C20 67.8(3) .
