#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304058.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_4304058
loop_
_publ_author_name
'Ming-Xing Li'
'Zhi-Xin Miao'
'Min Shao'
'Sheng-Wen Liang'
'Shou-Rong Zhu'
_publ_section_title
;
Metal-Organic Frameworks Constructed from
2,4,6-Tris(4-pyridyl)-1,3,5-triazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4481
_journal_page_last               4489
_journal_paper_doi               10.1021/ic701346x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H36 Cu2 N12 O14 S2'
_chemical_formula_weight         1051.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.422(2)
_cell_length_b                   26.560(2)
_cell_length_c                   11.1115(10)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.36
_cell_volume                     8092.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.7072
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0453
_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)+(0.0351P)²+11.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                4860
_reflns_number_total             7302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701346x-file.002.cif
_cod_data_source_block           061101b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8092.9(12)
_cod_database_code               4304058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.061292(18) 0.499882(17) 0.54984(4) 0.02331(14) Uani 1 1 d . . .
Cu2 Cu 0.187961(19) 0.497208(17) 0.86864(4) 0.02744(15) Uani 1 1 d . . .
S1 S -0.01050(4) 0.44848(4) 0.74201(9) 0.0266(3) Uani 1 1 d . . .
S2 S 0.24276(4) 0.44351(4) 0.64096(10) 0.0282(3) Uani 1 1 d . . .
C1 C 0.07202(15) 0.43055(14) 0.3418(4) 0.0260(10) Uani 1 1 d . . .
H1 H 0.0721 0.4605 0.2985 0.031 Uiso 1 1 calc R . .
C2 C 0.07384(15) 0.38612(14) 0.2792(4) 0.0251(9) Uani 1 1 d . . .
H2 H 0.0749 0.3864 0.1956 0.030 Uiso 1 1 calc R . .
C3 C 0.07411(15) 0.34082(14) 0.3413(3) 0.0229(9) Uani 1 1 d . . .
C4 C 0.07328(15) 0.34276(14) 0.4663(3) 0.0265(10) Uani 1 1 d . . .
H4 H 0.0743 0.3133 0.5116 0.032 Uiso 1 1 calc R . .
C5 C 0.07101(16) 0.38856(15) 0.5215(4) 0.0306(10) Uani 1 1 d . . .
H5 H 0.0700 0.3893 0.6052 0.037 Uiso 1 1 calc R . .
C6 C 0.07425(14) 0.29253(14) 0.2765(3) 0.0208(9) Uani 1 1 d . . .
C7 C 0.0735(2) 0.2500 0.0998(5) 0.0235(13) Uani 1 2 d S . .
C8 C 0.0746(2) 0.2500 -0.0329(5) 0.0268(14) Uani 1 2 d S . .
C9 C 0.0747(2) 0.29445(17) -0.0963(4) 0.0452(13) Uani 1 1 d . . .
H9 H 0.0742 0.3253 -0.0566 0.054 Uiso 1 1 calc R . .
C10 C 0.0755(2) 0.29216(19) -0.2207(4) 0.0574(16) Uani 1 1 d . . .
H10 H 0.0756 0.3224 -0.2628 0.069 Uiso 1 1 calc R . .
N16 N 0.0762(2) 0.2500 -0.2838(5) 0.0529(17) Uani 1 2 d S . .
C12 C 0.05023(15) 0.61090(14) 0.5790(4) 0.0278(10) Uani 1 1 d . . .
H12 H 0.0472 0.6101 0.4957 0.033 Uiso 1 1 calc R . .
C13 C 0.05001(15) 0.65718(14) 0.6357(3) 0.0266(10) Uani 1 1 d . . .
H13 H 0.0474 0.6867 0.5911 0.032 Uiso 1 1 calc R . .
C14 C 0.05374(15) 0.65914(14) 0.7604(3) 0.0231(9) Uani 1 1 d . . .
C15 C 0.05780(15) 0.61368(14) 0.8210(3) 0.0250(9) Uani 1 1 d . . .
H15 H 0.0601 0.6133 0.9045 0.030 Uiso 1 1 calc R . .
C16 C 0.05843(15) 0.56895(14) 0.7579(3) 0.0262(10) Uani 1 1 d . . .
H16 H 0.0616 0.5389 0.8003 0.031 Uiso 1 1 calc R . .
C17 C 0.05352(15) 0.70793(14) 0.8262(3) 0.0232(9) Uani 1 1 d . . .
C18 C 0.0529(2) 0.7500 1.0019(5) 0.0241(13) Uani 1 2 d S . .
C19 C 0.0508(2) 0.7500 1.1360(5) 0.0262(14) Uani 1 2 d S . .
C20 C 0.0503(2) 0.70590(17) 1.2000(4) 0.0505(15) Uani 1 1 d . . .
H20 H 0.0508 0.6750 1.1607 0.061 Uiso 1 1 calc R . .
C21 C 0.0491(2) 0.70832(18) 1.3239(4) 0.0604(18) Uani 1 1 d . . .
H21 H 0.0485 0.6780 1.3657 0.072 Uiso 1 1 calc R . .
C22 C 0.19201(15) 0.60893(14) 0.8541(4) 0.0283(10) Uani 1 1 d . . .
H22 H 0.1962 0.6072 0.9370 0.034 Uiso 1 1 calc R . .
C23 C 0.18927(16) 0.65581(14) 0.8003(4) 0.0279(10) Uani 1 1 d . . .
H23 H 0.1912 0.6850 0.8464 0.034 Uiso 1 1 calc R . .
C24 C 0.18360(14) 0.65861(14) 0.6765(3) 0.0217(9) Uani 1 1 d . . .
C25 C 0.18057(15) 0.61427(14) 0.6124(4) 0.0285(10) Uani 1 1 d . . .
H25 H 0.1765 0.6149 0.5293 0.034 Uiso 1 1 calc R . .
C26 C 0.18364(16) 0.56931(15) 0.6722(4) 0.0294(10) Uani 1 1 d . . .
H26 H 0.1820 0.5397 0.6276 0.035 Uiso 1 1 calc R . .
C27 C 0.18098(14) 0.70784(14) 0.6124(3) 0.0222(9) Uani 1 1 d . . .
C28 C 0.1776(2) 0.7500 0.4362(5) 0.0259(14) Uani 1 2 d S . .
C29 C 0.1768(2) 0.7500 0.3024(5) 0.0278(14) Uani 1 2 d S . .
C30 C 0.1759(2) 0.70601(17) 0.2384(4) 0.0500(15) Uani 1 1 d . . .
H30 H 0.1760 0.6752 0.2780 0.060 Uiso 1 1 calc R . .
C31 C 0.1748(2) 0.70798(18) 0.1141(4) 0.0553(16) Uani 1 1 d . . .
H31 H 0.1745 0.6777 0.0722 0.066 Uiso 1 1 calc R . .
C32 C 0.18637(16) 0.42992(15) 1.0758(4) 0.0299(10) Uani 1 1 d . . .
H32 H 0.1827 0.4602 1.1167 0.036 Uiso 1 1 calc R . .
C33 C 0.18848(15) 0.38590(14) 1.1408(4) 0.0258(9) Uani 1 1 d . . .
H33 H 0.1866 0.3868 1.2243 0.031 Uiso 1 1 calc R . .
C34 C 0.19335(15) 0.34047(14) 1.0819(3) 0.0226(9) Uani 1 1 d . . .
C35 C 0.19574(17) 0.34100(15) 0.9571(4) 0.0330(11) Uani 1 1 d . . .
H35 H 0.1984 0.3111 0.9140 0.040 Uiso 1 1 calc R . .
C36 C 0.19404(17) 0.38655(15) 0.8984(4) 0.0367(12) Uani 1 1 d . . .
H36 H 0.1962 0.3867 0.8149 0.044 Uiso 1 1 calc R . .
C37 C 0.19449(14) 0.29236(14) 1.1490(3) 0.0209(9) Uani 1 1 d . . .
C38 C 0.1954(2) 0.2500 1.3250(5) 0.0233(13) Uani 1 2 d S . .
C39 C 0.1964(2) 0.2500 1.4580(5) 0.0250(13) Uani 1 2 d S . .
C40 C 0.19696(19) 0.29450(16) 1.5217(4) 0.0423(13) Uani 1 1 d . . .
H40 H 0.1960 0.3253 1.4820 0.051 Uiso 1 1 calc R . .
C41 C 0.1990(2) 0.29231(18) 1.6458(4) 0.0509(15) Uani 1 1 d . . .
H41 H 0.2000 0.3226 1.6878 0.061 Uiso 1 1 calc R . .
N1 N 0.07009(12) 0.43308(11) 0.4618(3) 0.0236(8) Uani 1 1 d . . .
N2 N 0.07472(18) 0.2500 0.3414(4) 0.0247(11) Uani 1 2 d S . .
N3 N 0.07374(13) 0.29457(11) 0.1562(3) 0.0252(8) Uani 1 1 d . . .
N4 N 0.05464(12) 0.56715(11) 0.6378(3) 0.0213(7) Uani 1 1 d . . .
N5 N 0.05305(13) 0.70527(12) 0.9466(3) 0.0265(8) Uani 1 1 d . . .
N6 N 0.05368(18) 0.7500 0.7615(4) 0.0250(11) Uani 1 2 d S . .
N7 N 0.0489(2) 0.7500 1.3877(5) 0.0518(17) Uani 1 2 d S . .
N8 N 0.18882(12) 0.56581(11) 0.7916(3) 0.0242(8) Uani 1 1 d . . .
N9 N 0.18298(18) 0.7500 0.6771(4) 0.0249(11) Uani 1 2 d S . .
N10 N 0.17842(13) 0.70545(11) 0.4917(3) 0.0274(8) Uani 1 1 d . . .
N11 N 0.1743(2) 0.7500 0.0512(5) 0.0434(15) Uani 1 2 d S . .
N12 N 0.18944(13) 0.43056(12) 0.9552(3) 0.0266(8) Uani 1 1 d . . .
N13 N 0.19546(18) 0.2500 1.0843(4) 0.0260(11) Uani 1 2 d S . .
N14 N 0.19465(13) 0.29461(12) 1.2690(3) 0.0258(8) Uani 1 1 d . . .
N15 N 0.1997(2) 0.2500 1.7092(5) 0.0470(16) Uani 1 2 d S . .
O1 O 0.00087(10) 0.47368(10) 0.6232(2) 0.0269(7) Uani 1 1 d . . .
O2 O -0.05320(11) 0.41648(11) 0.7173(2) 0.0356(8) Uani 1 1 d . . .
O3 O -0.02206(12) 0.48606(11) 0.8319(3) 0.0430(8) Uani 1 1 d . . .
O4 O 0.03141(11) 0.41809(11) 0.7799(3) 0.0359(8) Uani 1 1 d . . .
O5 O 0.11069(17) 0.53281(13) 0.4458(3) 0.0310(8) Uani 1 1 d . . .
O6 O 0.23880(10) 0.47696(10) 0.7507(2) 0.0312(7) Uani 1 1 d . . .
O7 O 0.26183(12) 0.47331(11) 0.5407(3) 0.0402(8) Uani 1 1 d . . .
O8 O 0.19371(11) 0.42507(11) 0.6107(3) 0.0415(8) Uani 1 1 d . . .
O9 O 0.27487(12) 0.40196(11) 0.6696(3) 0.0440(9) Uani 1 1 d . . .
O10 O 0.12914(13) 0.51568(14) 0.9569(3) 0.0333(8) Uani 1 1 d . . .
O11 O 0.11661(14) 0.46987(12) 0.7064(3) 0.0360(8) Uani 1 1 d . . .
O12 O 0.18060(15) 0.47488(18) 0.3637(4) 0.0493(10) Uani 1 1 d . . .
O13 O 0.06366(14) 0.44382(15) 0.0149(4) 0.0427(9) Uani 1 1 d . . .
O14 O 0.12915(13) 0.58528(15) 0.1199(4) 0.0810(14) Uani 1 1 d . . .
H14A H 0.1267 0.6108 0.1657 0.122 Uiso 1 1 d R . .
H14B H 0.1115 0.5896 0.0579 0.122 Uiso 1 1 d R . .
H5A H 0.0963(17) 0.5458(17) 0.399(4) 0.028(16) Uiso 1 1 d . . .
H5B H 0.133(3) 0.526(3) 0.425(7) 0.11(4) Uiso 1 1 d . . .
H13B H 0.050(2) 0.441(2) -0.051(6) 0.08(2) Uiso 1 1 d . . .
H13A H 0.0462(19) 0.461(2) 0.050(5) 0.05(2) Uiso 1 1 d . . .
H12A H 0.1999(19) 0.4954(19) 0.334(5) 0.051(19) Uiso 1 1 d . . .
H12B H 0.193(3) 0.467(3) 0.418(6) 0.11(3) Uiso 1 1 d . . .
H11B H 0.0970(18) 0.4494(17) 0.740(4) 0.046(16) Uiso 1 1 d . . .
H11A H 0.141(2) 0.451(2) 0.680(5) 0.09(2) Uiso 1 1 d . . .
H10A H 0.1314(19) 0.5340(19) 1.004(4) 0.044(19) Uiso 1 1 d . . .
H10B H 0.108(2) 0.495(2) 0.969(5) 0.06(2) Uiso 1 1 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
_geom_angle_publ_flag
O1 Cu1 O5 165.81(15) . . ?
O1 Cu1 N1 89.46(12) . . ?
O5 Cu1 N1 91.34(14) . . ?
O1 Cu1 N4 92.04(12) . . ?
O5 Cu1 N4 87.38(14) . . ?
N1 Cu1 N4 178.32(13) . . ?
O10 Cu2 O6 168.44(14) . . ?
O10 Cu2 N8 89.77(14) . . ?
O6 Cu2 N8 87.49(12) . . ?
O10 Cu2 N12 89.86(14) . . ?
O6 Cu2 N12 93.60(12) . . ?
N8 Cu2 N12 176.18(14) . . ?
O3 S1 O4 110.68(18) . . ?
O3 S1 O2 110.63(19) . . ?
O4 S1 O2 111.05(18) . . ?
O3 S1 O1 109.99(17) . . ?
O4 S1 O1 109.45(17) . . ?
O2 S1 O1 104.88(16) . . ?
O9 S2 O7 111.23(19) . . ?
O9 S2 O8 110.66(19) . . ?
O7 S2 O8 109.47(19) . . ?
O9 S2 O6 108.33(18) . . ?
O7 S2 O6 108.76(17) . . ?
O8 S2 O6 108.31(17) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C6 120.8(3) . . ?
C4 C3 C6 121.5(3) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 124.0(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N3 C6 N2 124.9(4) . . ?
N3 C6 C3 117.0(3) . . ?
N2 C6 C3 118.1(3) . . ?
N3 C7 N3 124.2(5) . 7_565 ?
N3 C7 C8 117.9(2) . . ?
N3 C7 C8 117.9(2) 7_565 . ?
C9 C8 C9 118.3(6) 7_565 . ?
C9 C8 C7 120.8(3) 7_565 . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 118.3(5) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N16 C10 C9 124.6(5) . . ?
N16 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 N16 C10 115.9(6) 7_565 . ?
N4 C12 C13 123.4(4) . . ?
N4 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 117.2(4) . . ?
C15 C14 C17 121.4(3) . . ?
C13 C14 C17 121.5(3) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N4 C16 C15 122.4(4) . . ?
N4 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N6 C17 N5 125.8(4) . . ?
N6 C17 C14 117.8(3) . . ?
N5 C17 C14 116.4(3) . . ?
N5 C18 N5 125.3(5) 7_575 . ?
N5 C18 C19 117.3(3) 7_575 . ?
N5 C18 C19 117.3(2) . . ?
C20 C19 C20 117.5(6) 7_575 . ?
C20 C19 C18 121.2(3) 7_575 . ?
C20 C19 C18 121.2(3) . . ?
C19 C20 C21 118.6(5) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
N7 C21 C20 125.3(5) . . ?
N7 C21 H21 117.3 . . ?
C20 C21 H21 117.3 . . ?
N8 C22 C23 122.8(4) . . ?
N8 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C27 120.0(4) . . ?
C23 C24 C27 121.8(3) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N8 C26 C25 123.3(4) . . ?
N8 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N9 C27 N10 125.5(4) . . ?
N9 C27 C24 118.5(3) . . ?
N10 C27 C24 116.0(3) . . ?
N10 C28 N10 124.9(5) 7_575 . ?
N10 C28 C29 117.5(3) 7_575 . ?
N10 C28 C29 117.5(3) . . ?
C30 C29 C30 117.3(6) 7_575 . ?
C30 C29 C28 121.3(3) 7_575 . ?
C30 C29 C28 121.3(3) . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N11 C31 C30 124.2(5) . . ?
N11 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
N12 C32 C33 122.1(4) . . ?
N12 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 118.0(4) . . ?
C33 C34 C37 121.3(4) . . ?
C35 C34 C37 120.7(3) . . ?
C36 C35 C34 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
N12 C36 C35 123.3(4) . . ?
N12 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
N14 C37 N13 125.1(4) . . ?
N14 C37 C34 117.7(3) . . ?
N13 C37 C34 117.2(4) . . ?
N14 C38 N14 124.6(5) . 7_565 ?
N14 C38 C39 117.7(3) . . ?
N14 C38 C39 117.7(3) 7_565 . ?
C40 C39 C40 118.2(6) . 7_565 ?
C40 C39 C38 120.9(3) . . ?
C40 C39 C38 120.9(3) 7_565 . ?
C39 C40 C41 118.5(4) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
N15 C41 C40 124.5(5) . . ?
N15 C41 H41 117.8 . . ?
C40 C41 H41 117.8 . . ?
C1 N1 C5 116.3(3) . . ?
C1 N1 Cu1 121.8(3) . . ?
C5 N1 Cu1 121.7(3) . . ?
C6 N2 C6 114.9(5) . 7_565 ?
C6 N3 C7 115.6(3) . . ?
C12 N4 C16 117.6(3) . . ?
C12 N4 Cu1 122.2(3) . . ?
C16 N4 Cu1 120.0(3) . . ?
C18 N5 C17 114.3(4) . . ?
C17 N6 C17 114.5(5) 7_575 . ?
C21 N7 C21 114.7(6) 7_575 . ?
C26 N8 C22 117.4(3) . . ?
C26 N8 Cu2 118.9(3) . . ?
C22 N8 Cu2 123.6(3) . . ?
C27 N9 C27 114.4(5) 7_575 . ?
C28 N10 C27 114.8(4) . . ?
C31 N11 C31 115.9(6) . 7_575 ?
C36 N12 C32 117.8(3) . . ?
C36 N12 Cu2 123.1(3) . . ?
C32 N12 Cu2 119.1(3) . . ?
C37 N13 C37 114.8(5) 7_565 . ?
C37 N14 C38 115.1(4) . . ?
C41 N15 C41 115.8(6) . 7_565 ?
S1 O1 Cu1 133.61(17) . . ?
Cu1 O5 H5A 105(4) . . ?
Cu1 O5 H5B 134(6) . . ?
H5A O5 H5B 111(7) . . ?
S2 O6 Cu2 137.80(18) . . ?
Cu2 O10 H10A 118(4) . . ?
Cu2 O10 H10B 120(4) . . ?
H10A O10 H10B 114(6) . . ?
H11B O11 H11A 105(5) . . ?
H12A O12 H12B 102(7) . . ?
H13B O13 H13A 103(6) . . ?
H14A O14 H14B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.973(3) . ?
Cu1 O5 1.984(4) . ?
Cu1 N1 2.040(3) . ?
Cu1 N4 2.045(3) . ?
Cu2 O10 1.951(3) . ?
Cu2 O6 1.988(3) . ?
Cu2 N8 2.013(3) . ?
Cu2 N12 2.015(3) . ?
S1 O3 1.447(3) . ?
S1 O4 1.466(3) . ?
S1 O2 1.472(3) . ?
S1 O1 1.512(3) . ?
S2 O9 1.447(3) . ?
S2 O7 1.464(3) . ?
S2 O8 1.470(3) . ?
S2 O6 1.512(3) . ?
C1 N1 1.336(5) . ?
C1 C2 1.371(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(5) . ?
C3 C6 1.471(5) . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.356(5) . ?
C5 H5 0.9300 . ?
C6 N3 1.337(5) . ?
C6 N2 1.341(4) . ?
C7 N3 1.339(4) . ?
C7 N3 1.340(4) 7_565 ?
C7 C8 1.475(7) . ?
C8 C9 1.375(5) 7_565 ?
C8 C9 1.375(5) . ?
C9 C10 1.383(6) . ?
C9 H9 0.9300 . ?
C10 N16 1.321(5) . ?
C10 H10 0.9300 . ?
N16 C10 1.321(5) 7_565 ?
C12 N4 1.339(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 C17 1.488(5) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9300 . ?
C16 N4 1.339(5) . ?
C16 H16 0.9300 . ?
C17 N6 1.328(4) . ?
C17 N5 1.340(5) . ?
C18 N5 1.338(4) 7_575 ?
C18 N5 1.338(4) . ?
C18 C19 1.491(7) . ?
C19 C20 1.370(5) 7_575 ?
C19 C20 1.370(5) . ?
C20 C21 1.378(6) . ?
C20 H20 0.9300 . ?
C21 N7 1.315(5) . ?
C21 H21 0.9300 . ?
C22 N8 1.342(5) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(5) . ?
C24 C27 1.491(5) . ?
C25 C26 1.369(5) . ?
C25 H25 0.9300 . ?
C26 N8 1.337(5) . ?
C26 H26 0.9300 . ?
C27 N9 1.332(4) . ?
C27 N10 1.344(5) . ?
C28 N10 1.335(4) 7_575 ?
C28 N10 1.335(4) . ?
C28 C29 1.487(8) . ?
C29 C30 1.368(5) 7_575 ?
C29 C30 1.368(5) . ?
C30 C31 1.383(6) . ?
C30 H30 0.9300 . ?
C31 N11 1.317(5) . ?
C31 H31 0.9300 . ?
C32 N12 1.343(5) . ?
C32 C33 1.375(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(5) . ?
C34 C37 1.480(5) . ?
C35 C36 1.375(5) . ?
C35 H35 0.9300 . ?
C36 N12 1.334(5) . ?
C36 H36 0.9300 . ?
C37 N14 1.335(5) . ?
C37 N13 1.335(4) . ?
C38 N14 1.339(4) . ?
C38 N14 1.339(4) 7_565 ?
C38 C39 1.478(8) . ?
C39 C40 1.378(5) . ?
C39 C40 1.378(5) 7_565 ?
C40 C41 1.382(6) . ?
C40 H40 0.9300 . ?
C41 N15 1.326(5) . ?
C41 H41 0.9300 . ?
N2 C6 1.341(4) 7_565 ?
N6 C17 1.328(4) 7_575 ?
N7 C21 1.315(5) 7_575 ?
N9 C27 1.332(4) 7_575 ?
N11 C31 1.317(5) 7_575 ?
N13 C37 1.335(4) 7_565 ?
N15 C41 1.326(5) 7_565 ?
O5 H5A 0.74(5) . ?
O5 H5B 0.69(7) . ?
O10 H10A 0.72(5) . ?
O10 H10B 0.82(5) . ?
O11 H11B 0.85(5) . ?
O11 H11A 0.89(6) . ?
O12 H12A 0.83(5) . ?
O12 H12B 0.73(7) . ?
O13 H13B 0.82(6) . ?
O13 H13A 0.77(5) . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10B O13 0.82(5) 1.89(6) 2.698(5) 173(5) 1_556
O10 H10A O14 0.72(5) 1.87(5) 2.587(5) 172(6) 1_556
O11 H11A S2 0.89(6) 2.83(6) 3.604(4) 146(5) .
O11 H11A O8 0.89(6) 1.77(6) 2.649(5) 167(6) .
O11 H11B S1 0.85(5) 2.95(5) 3.554(4) 130(4) .
O11 H11B O4 0.85(5) 2.03(5) 2.831(5) 156(5) .
O12 H12B S2 0.73(7) 2.89(7) 3.618(5) 175(7) .
O12 H12B O8 0.73(7) 2.41(7) 3.069(6) 150(8) .
O12 H12B O7 0.73(7) 2.32(7) 2.972(5) 149(8) .
O12 H12A O6 0.83(5) 2.05(5) 2.846(5) 160(5) 2_564
O13 H13A O3 0.77(5) 2.03(5) 2.769(5) 161(5) 5_566
O13 H13B S1 0.82(6) 2.84(6) 3.653(4) 167(5) 1_554
O13 H13B O3 0.82(6) 2.65(6) 3.305(5) 137(5) 1_554
O13 H13B O4 0.82(6) 2.04(6) 2.840(5) 163(6) 1_554
O5 H5B O12 0.69(7) 2.00(7) 2.622(6) 152(8) .
O5 H5A S1 0.74(5) 2.83(5) 3.486(5) 149(4) 5_566
O5 H5A O2 0.74(5) 2.01(5) 2.754(5) 175(5) 5_566
