#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/94/7019426.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_7019426
loop_
_publ_author_name
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Boldog, Ishtvan'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 1,2,4-Triazole functionalized adamantanes: a new library of polydentate
 tectons for designing structures of coordination polymers.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8675
_journal_page_last               8689
_journal_paper_doi               10.1039/c2dt30362k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C30 H42 Cu2 N20 O3, 2(O4 S), 7(H2 O)'
_chemical_formula_sum            'C30 H56 Cu2 N20 O18 S2'
_chemical_formula_weight         1176.15
_chemical_name_systematic
;
bis-[3,5,7-tri(1,2,4-triazol-4-yl)-1-azaadamantane]-triaqua-
dicopper(II) Sulfate Heptahydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 117.611(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8567(15)
_cell_length_b                   11.5525(9)
_cell_length_c                   21.4604(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      4.11
_cell_volume                     4801.6(6)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       'φ oscillation 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19844
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0355
_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)+(0.0475P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                6283
_reflns_number_total             9003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30362k.txt
_cod_data_source_block           (9)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7019426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.744931(19) 0.32630(2) 0.419404(19) 0.01914(9) Uani 1 1 d .
Cu2 Cu 0.756774(18) 0.30125(3) 0.602473(19) 0.01885(9) Uani 1 1 d .
S1 S 0.55444(4) 0.24923(6) 0.17969(4) 0.02802(17) Uani 1 1 d .
S2 S 0.86735(5) 0.52906(7) 0.29735(5) 0.0392(2) Uani 1 1 d .
O1 O 0.70961(12) 0.20357(16) 0.34650(12) 0.0297(5) Uani 1 1 d .
H1W H 0.6995 0.1361 0.3546 0.045 Uiso 1 1 d R
H2W H 0.6836 0.2197 0.3035 0.045 Uiso 1 1 d R
O2 O 0.84929(13) 0.31764(18) 0.40978(13) 0.0371(5) Uani 1 1 d .
H3W H 0.8495 0.3555 0.3759 0.056 Uiso 1 1 d R
H4W H 0.8840 0.3386 0.4476 0.056 Uiso 1 1 d R
O3 O 0.72845(12) 0.16619(16) 0.66363(12) 0.0306(5) Uani 1 1 d .
H5W H 0.6973 0.1881 0.6742 0.046 Uiso 1 1 d R
H6W H 0.7619 0.1390 0.7004 0.046 Uiso 1 1 d R
O4 O 0.51965(17) 0.3632(2) 0.16707(18) 0.0585(8) Uani 1 1 d .
O5 O 0.53869(15) 0.1807(2) 0.22832(14) 0.0461(6) Uani 1 1 d .
O6 O 0.53120(16) 0.1883(2) 0.11164(15) 0.0519(7) Uani 1 1 d .
O7 O 0.63078(13) 0.2657(2) 0.21155(13) 0.0398(6) Uani 1 1 d .
O8 O 0.8409(2) 0.6119(2) 0.33122(18) 0.0650(9) Uani 1 1 d .
O9 O 0.83058(15) 0.4174(2) 0.28849(14) 0.0450(6) Uani 1 1 d .
O10 O 0.8523(3) 0.5711(3) 0.2268(2) 0.0871(14) Uani 1 1 d .
O11 O 0.9413(2) 0.5084(3) 0.3433(3) 0.1093(17) Uani 1 1 d .
N1 N 0.79112(14) 0.45610(18) 0.48675(13) 0.0235(5) Uani 1 1 d .
N2 N 0.78699(15) 0.46706(19) 0.54803(14) 0.0284(6) Uani 1 1 d .
N3 N 0.84907(14) 0.61079(18) 0.53973(14) 0.0235(5) Uani 1 1 d .
N4 N 0.79626(13) 1.20053(18) 0.49529(13) 0.0215(5) Uani 1 1 d .
N5 N 0.78872(13) 1.18071(17) 0.55490(13) 0.0208(5) Uani 1 1 d .
N6 N 0.84942(13) 1.03911(17) 0.54394(13) 0.0199(5) Uani 1 1 d .
N7 N 1.14259(13) 0.81029(19) 0.82263(14) 0.0247(5) Uani 1 1 d .
N8 N 1.09019(15) 0.8199(3) 0.84177(16) 0.0389(7) Uani 1 1 d .
N9 N 1.04440(13) 0.82214(19) 0.72592(14) 0.0242(5) Uani 1 1 d .
N10 N 0.97355(14) 0.82778(19) 0.52902(14) 0.0243(5) Uani 1 1 d .
N11 N 0.65948(13) 0.29143(19) 0.45152(13) 0.0230(5) Uani 1 1 d .
N12 N 0.66216(13) 0.29370(18) 0.51753(13) 0.0209(5) Uani 1 1 d .
N13 N 0.55565(13) 0.25648(17) 0.43952(13) 0.0196(5) Uani 1 1 d .
N14 N 0.31238(14) -0.05281(18) 0.15110(14) 0.0240(5) Uani 1 1 d .
N15 N 0.36167(18) 0.0056(2) 0.14051(18) 0.0436(8) Uani 1 1 d .
N16 N 0.36462(13) 0.06625(18) 0.23905(13) 0.0227(5) Uani 1 1 d .
N17 N 0.27328(14) 0.57805(19) 0.35149(13) 0.0235(5) Uani 1 1 d .
N18 N 0.24677(15) 0.5636(2) 0.27962(14) 0.0314(6) Uani 1 1 d .
N19 N 0.32019(14) 0.42311(19) 0.33558(14) 0.0240(5) Uani 1 1 d .
N20 N 0.38853(14) 0.13222(19) 0.42148(14) 0.0243(6) Uani 1 1 d .
C1 C 0.82733(17) 0.5422(2) 0.48172(17) 0.0265(7) Uani 1 1 d .
H1 H 0.8369 0.5549 0.4439 0.032 Uiso 1 1 calc R
C2 C 0.82225(19) 0.5606(2) 0.57948(19) 0.0314(7) Uani 1 1 d .
H2 H 0.8282 0.5888 0.6230 0.038 Uiso 1 1 calc R
C3 C 0.89245(16) 0.7169(2) 0.55734(16) 0.0226(6) Uani 1 1 d .
C4 C 0.84571(15) 0.8248(2) 0.54238(16) 0.0208(6) Uani 1 1 d .
H4A H 0.8106 0.8259 0.4929 0.025 Uiso 1 1 calc R
H4B H 0.8223 0.8236 0.5718 0.025 Uiso 1 1 calc R
C5 C 0.89246(16) 0.9326(2) 0.55935(16) 0.0200(6) Uani 1 1 d .
C6 C 0.94637(15) 0.9331(2) 0.63702(16) 0.0197(6) Uani 1 1 d .
H6A H 0.9234 0.9326 0.6669 0.024 Uiso 1 1 calc R
H6B H 0.9750 1.0029 0.6477 0.024 Uiso 1 1 calc R
C7 C 0.99190(15) 0.8238(2) 0.65130(16) 0.0213(6) Uani 1 1 d .
C8 C 0.94693(16) 0.7136(2) 0.63556(16) 0.0231(6) Uani 1 1 d .
H8A H 0.9758 0.6443 0.6450 0.028 Uiso 1 1 calc R
H8B H 0.9241 0.7113 0.6655 0.028 Uiso 1 1 calc R
C9 C 0.93025(17) 0.7226(2) 0.51170(17) 0.0240(6) Uani 1 1 d .
H9A H 0.9593 0.6538 0.5203 0.029 Uiso 1 1 calc R
H9B H 0.8963 0.7237 0.4618 0.029 Uiso 1 1 calc R
C10 C 0.92880(17) 0.9314(2) 0.51279(17) 0.0235(6) Uani 1 1 d .
H10A H 0.8943 0.9303 0.4631 0.028 Uiso 1 1 calc R
H10B H 0.9568 1.0015 0.5213 0.028 Uiso 1 1 calc R
C11 C 1.02636(16) 0.8271(2) 0.60304(17) 0.0265(6) Uani 1 1 d .
H11A H 1.0551 0.8967 0.6131 0.032 Uiso 1 1 calc R
H11B H 1.0562 0.7593 0.6121 0.032 Uiso 1 1 calc R
C12 C 0.82089(16) 1.0838(2) 0.58321(16) 0.0218(6) Uani 1 1 d .
H12 H 0.8238 1.0503 0.6244 0.026 Uiso 1 1 calc R
C13 C 0.83244(16) 1.1153(2) 0.48987(16) 0.0232(6) Uani 1 1 d .
H13 H 0.8451 1.1073 0.4538 0.028 Uiso 1 1 calc R
C14 C 1.11368(16) 0.8115(2) 0.75369(17) 0.0244(6) Uani 1 1 d .
H14 H 1.1379 0.8058 0.7272 0.029 Uiso 1 1 calc R
C15 C 1.03266(19) 0.8267(3) 0.78314(19) 0.0403(8) Uani 1 1 d .
H15 H 0.9887 0.8338 0.7806 0.048 Uiso 1 1 calc R
C16 C 0.59554(16) 0.2688(2) 0.40606(17) 0.0231(6) Uani 1 1 d .
H16 H 0.5792 0.2619 0.3573 0.028 Uiso 1 1 calc R
C17 C 0.59944(16) 0.2734(2) 0.50877(16) 0.0225(6) Uani 1 1 d .
H17 H 0.5868 0.2710 0.5451 0.027 Uiso 1 1 calc R
C18 C 0.48039(15) 0.2321(2) 0.40544(15) 0.0194(6) Uani 1 1 d .
C19 C 0.46091(15) 0.1627(2) 0.33755(16) 0.0208(6) Uani 1 1 d .
H19A H 0.4706 0.2085 0.3047 0.025 Uiso 1 1 calc R
H19B H 0.4881 0.0913 0.3484 0.025 Uiso 1 1 calc R
C20 C 0.38378(15) 0.1340(2) 0.30450(16) 0.0205(6) Uani 1 1 d .
C21 C 0.34073(16) 0.2460(2) 0.28464(16) 0.0221(6) Uani 1 1 d .
H21A H 0.2914 0.2276 0.2628 0.027 Uiso 1 1 calc R
H21B H 0.3498 0.2913 0.2512 0.027 Uiso 1 1 calc R
C22 C 0.36200(16) 0.3152(2) 0.35307(16) 0.0222(6) Uani 1 1 d .
C23 C 0.43916(16) 0.3463(2) 0.38785(16) 0.0208(6) Uani 1 1 d .
H23A H 0.4517 0.3911 0.4309 0.025 Uiso 1 1 calc R
H23B H 0.4494 0.3930 0.3557 0.025 Uiso 1 1 calc R
C24 C 0.46286(16) 0.1592(2) 0.45544(16) 0.0233(6) Uani 1 1 d .
H24A H 0.4896 0.0872 0.4675 0.028 Uiso 1 1 calc R
H24B H 0.4754 0.2024 0.4990 0.028 Uiso 1 1 calc R
C25 C 0.36852(17) 0.0637(2) 0.35641(17) 0.0252(7) Uani 1 1 d .
H25A H 0.3192 0.0450 0.3350 0.030 Uiso 1 1 calc R
H25B H 0.3945 -0.0090 0.3678 0.030 Uiso 1 1 calc R
C26 C 0.34738(16) 0.2405(2) 0.40444(17) 0.0247(6) Uani 1 1 d .
H26A H 0.3593 0.2842 0.4477 0.030 Uiso 1 1 calc R
H26B H 0.2981 0.2216 0.3830 0.030 Uiso 1 1 calc R
C27 C 0.31495(16) -0.0151(2) 0.20956(16) 0.0237(6) Uani 1 1 d .
H27 H 0.2863 -0.0410 0.2285 0.028 Uiso 1 1 calc R
C28 C 0.3918(2) 0.0762(3) 0.1939(2) 0.0441(10) Uani 1 1 d .
H28 H 0.4277 0.1272 0.2002 0.053 Uiso 1 1 calc R
C29 C 0.31715(16) 0.4951(2) 0.38386(17) 0.0239(6) Uani 1 1 d .
H29 H 0.3426 0.4867 0.4329 0.029 Uiso 1 1 calc R
C30 C 0.27617(19) 0.4696(3) 0.27235(18) 0.0326(7) Uani 1 1 d .
H30 H 0.2678 0.4380 0.2287 0.039 Uiso 1 1 calc R
O1W O 0.55759(18) 0.9397(2) 0.26155(17) 0.0610(9) Uani 1 1 d .
H7W H 0.5317 0.9180 0.2791 0.091 Uiso 1 1 d R
H8W H 0.5480 1.0097 0.2485 0.091 Uiso 1 1 d R
O2W O 0.68297(19) 0.9879(2) 0.38001(19) 0.0691(9) Uani 1 1 d .
H9W H 0.6510 0.9592 0.3426 0.104 Uiso 1 1 d R
H10W H 0.6678 0.9957 0.4098 0.104 Uiso 1 1 d R
O3W O 0.6006(2) 0.9614(3) 0.44721(18) 0.0769(10) Uani 1 1 d .
H11W H 0.5676 0.9186 0.4193 0.115 Uiso 1 1 d R
H12W H 0.6072 0.9487 0.4889 0.115 Uiso 1 1 d R
O4W O 0.8374(2) 0.8060(3) 0.21069(19) 0.0723(10) Uani 1 1 d .
H13W H 0.8401 0.7326 0.2128 0.108 Uiso 1 1 d R
H14W H 0.8583 0.8326 0.2523 0.108 Uiso 1 1 d R
O5W O 0.41709(16) 0.0485(2) 0.04195(14) 0.0503(7) Uani 1 1 d .
H15W H 0.4005 0.0262 0.0688 0.075 Uiso 1 1 d R
H16W H 0.4545 0.0847 0.0667 0.075 Uiso 1 1 d R
O6W O 1.04413(19) 0.6337(3) 0.44978(18) 0.0794(11) Uani 1 1 d .
H17W H 1.0692 0.6508 0.4304 0.119 Uiso 1 1 d R
H18W H 1.0087 0.5977 0.4200 0.119 Uiso 1 1 d R
O7W O 0.9289(3) 0.8266(3) 0.3645(2) 0.123(2) Uani 1 1 d .
H19W H 0.9138 0.7582 0.3627 0.185 Uiso 1 1 d R
H20W H 0.9493 0.8478 0.4072 0.185 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O1 Cu1 N1 170.75(10) . .
O1 Cu1 N14 91.37(10) . 2_655
N1 Cu1 N14 87.30(10) . 2_655
O1 Cu1 N4 89.42(9) . 1_545
N1 Cu1 N4 92.83(10) . 1_545
N14 Cu1 N4 174.19(10) 2_655 1_545
O1 Cu1 N11 92.17(9) . .
N1 Cu1 N11 97.03(9) . .
N14 Cu1 N11 92.16(10) 2_655 .
N4 Cu1 N11 82.05(9) 1_545 .
O1 Cu1 O2 86.56(9) . .
N1 Cu1 O2 84.92(9) . .
N14 Cu1 O2 104.53(9) 2_655 .
N4 Cu1 O2 81.27(9) 1_545 .
N11 Cu1 O2 163.28(8) . .
N17 Cu2 N12 92.45(10) 3_666 .
N17 Cu2 N5 178.69(10) 3_666 1_545
N12 Cu2 N5 87.91(10) . 1_545
N17 Cu2 N7 93.24(10) 3_666 2_746
N12 Cu2 N7 171.53(10) . 2_746
N5 Cu2 N7 86.26(10) 1_545 2_746
N17 Cu2 O3 87.36(9) 3_666 .
N12 Cu2 O3 92.97(9) . .
N5 Cu2 O3 93.88(8) 1_545 .
N7 Cu2 O3 93.57(9) 2_746 .
N17 Cu2 N2 85.07(9) 3_666 .
N12 Cu2 N2 89.60(9) . .
N5 Cu2 N2 93.66(8) 1_545 .
N7 Cu2 N2 84.64(10) 2_746 .
O3 Cu2 N2 172.11(8) . .
O5 S1 O4 109.80(16) . .
O5 S1 O6 110.92(15) . .
O4 S1 O6 109.22(19) . .
O5 S1 O7 108.84(16) . .
O4 S1 O7 109.88(16) . .
O6 S1 O7 108.15(16) . .
O11 S2 O8 109.6(2) . .
O11 S2 O10 113.3(3) . .
O8 S2 O10 109.9(2) . .
O11 S2 O9 107.8(2) . .
O8 S2 O9 108.35(17) . .
O10 S2 O9 107.75(19) . .
Cu1 O1 H1W 122.4 . .
Cu1 O1 H2W 121.3 . .
H1W O1 H2W 108.5 . .
Cu1 O2 H3W 115.8 . .
Cu1 O2 H4W 111.7 . .
H3W O2 H4W 108.4 . .
Cu2 O3 H5W 114.2 . .
Cu2 O3 H6W 116.0 . .
H5W O3 H6W 108.2 . .
C1 N1 N2 108.8(2) . .
C1 N1 Cu1 129.3(2) . .
N2 N1 Cu1 121.93(17) . .
C2 N2 N1 106.6(2) . .
C2 N2 Cu2 127.6(2) . .
N1 N2 Cu2 122.11(16) . .
C1 N3 C2 104.7(2) . .
C1 N3 C3 128.5(2) . .
C2 N3 C3 126.7(2) . .
C13 N4 N5 107.2(2) . .
C13 N4 Cu1 126.0(2) . 1_565
N5 N4 Cu1 126.00(16) . 1_565
C12 N5 N4 107.6(2) . .
C12 N5 Cu2 126.0(2) . 1_565
N4 N5 Cu2 124.56(15) . 1_565
C12 N6 C13 105.1(2) . .
C12 N6 C5 126.8(2) . .
C13 N6 C5 128.1(2) . .
C14 N7 N8 107.5(3) . .
C14 N7 Cu2 132.0(2) . 2_756
N8 N7 Cu2 120.5(2) . 2_756
C15 N8 N7 106.1(3) . .
C14 N9 C15 104.2(3) . .
C14 N9 C7 128.9(2) . .
C15 N9 C7 126.8(3) . .
C11 N10 C9 111.0(2) . .
C11 N10 C10 111.1(2) . .
C9 N10 C10 109.2(2) . .
C16 N11 N12 106.8(2) . .
C16 N11 Cu1 123.1(2) . .
N12 N11 Cu1 130.06(18) . .
C17 N12 N11 107.6(2) . .
C17 N12 Cu2 134.2(2) . .
N11 N12 Cu2 117.42(18) . .
C17 N13 C16 105.2(2) . .
C17 N13 C18 128.6(2) . .
C16 N13 C18 126.2(3) . .
C27 N14 N15 107.9(2) . .
C27 N14 Cu1 133.5(2) . 2_645
N15 N14 Cu1 118.56(19) . 2_645
C28 N15 N14 106.0(3) . .
C27 N16 C28 104.3(2) . .
C27 N16 C20 128.4(2) . .
C28 N16 C20 127.2(2) . .
C29 N17 N18 109.3(2) . .
C29 N17 Cu2 125.5(2) . 3_666
N18 N17 Cu2 125.04(19) . 3_666
C30 N18 N17 104.9(3) . .
C29 N19 C30 105.0(2) . .
C29 N19 C22 124.3(3) . .
C30 N19 C22 130.6(2) . .
C24 N20 C25 110.8(2) . .
C24 N20 C26 110.3(2) . .
C25 N20 C26 109.7(2) . .
N1 C1 N3 109.6(3) . .
N1 C1 H1 125.2 . .
N3 C1 H1 125.2 . .
N2 C2 N3 110.3(3) . .
N2 C2 H2 124.9 . .
N3 C2 H2 124.9 . .
N3 C3 C8 109.6(2) . .
N3 C3 C4 109.2(2) . .
C8 C3 C4 110.4(2) . .
N3 C3 C9 109.8(2) . .
C8 C3 C9 108.7(3) . .
C4 C3 C9 109.2(2) . .
C5 C4 C3 107.4(2) . .
C5 C4 H4A 110.2 . .
C3 C4 H4A 110.2 . .
C5 C4 H4B 110.2 . .
C3 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
N6 C5 C6 109.0(2) . .
N6 C5 C10 109.0(2) . .
C6 C5 C10 109.8(2) . .
N6 C5 C4 109.5(2) . .
C6 C5 C4 110.6(2) . .
C10 C5 C4 108.9(2) . .
C5 C6 C7 108.2(2) . .
C5 C6 H6A 110.1 . .
C7 C6 H6A 110.1 . .
C5 C6 H6B 110.1 . .
C7 C6 H6B 110.1 . .
H6A C6 H6B 108.4 . .
N9 C7 C11 110.7(2) . .
N9 C7 C8 108.8(2) . .
C11 C7 C8 109.5(2) . .
N9 C7 C6 109.3(2) . .
C11 C7 C6 108.5(2) . .
C8 C7 C6 110.1(2) . .
C3 C8 C7 108.0(2) . .
C3 C8 H8A 110.1 . .
C7 C8 H8A 110.1 . .
C3 C8 H8B 110.1 . .
C7 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
N10 C9 C3 110.1(2) . .
N10 C9 H9A 109.6 . .
C3 C9 H9A 109.6 . .
N10 C9 H9B 109.6 . .
C3 C9 H9B 109.6 . .
H9A C9 H9B 108.2 . .
N10 C10 C5 109.7(2) . .
N10 C10 H10A 109.7 . .
C5 C10 H10A 109.7 . .
N10 C10 H10B 109.7 . .
C5 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N10 C11 C7 110.1(2) . .
N10 C11 H11A 109.6 . .
C7 C11 H11A 109.6 . .
N10 C11 H11B 109.6 . .
C7 C11 H11B 109.6 . .
H11A C11 H11B 108.2 . .
N5 C12 N6 109.8(2) . .
N5 C12 H12 125.1 . .
N6 C12 H12 125.1 . .
N4 C13 N6 110.4(2) . .
N4 C13 H13 124.8 . .
N6 C13 H13 124.8 . .
N7 C14 N9 110.7(3) . .
N7 C14 H14 124.6 . .
N9 C14 H14 124.6 . .
N8 C15 N9 111.4(3) . .
N8 C15 H15 124.3 . .
N9 C15 H15 124.3 . .
N11 C16 N13 110.5(3) . .
N11 C16 H16 124.8 . .
N13 C16 H16 124.8 . .
N12 C17 N13 110.0(3) . .
N12 C17 H17 125.0 . .
N13 C17 H17 125.0 . .
N13 C18 C19 108.8(2) . .
N13 C18 C23 110.3(2) . .
C19 C18 C23 109.8(2) . .
N13 C18 C24 109.6(2) . .
C19 C18 C24 109.0(2) . .
C23 C18 C24 109.3(2) . .
C20 C19 C18 108.3(2) . .
C20 C19 H19A 110.0 . .
C18 C19 H19A 110.0 . .
C20 C19 H19B 110.0 . .
C18 C19 H19B 110.0 . .
H19A C19 H19B 108.4 . .
N16 C20 C19 108.6(2) . .
N16 C20 C25 110.3(2) . .
C19 C20 C25 110.0(3) . .
N16 C20 C21 108.2(2) . .
C19 C20 C21 110.2(2) . .
C25 C20 C21 109.6(2) . .
C20 C21 C22 107.2(2) . .
C20 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
C20 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.5 . .
N19 C22 C23 109.5(2) . .
N19 C22 C21 108.4(2) . .
C23 C22 C21 111.2(2) . .
N19 C22 C26 110.0(2) . .
C23 C22 C26 109.1(2) . .
C21 C22 C26 108.6(2) . .
C22 C23 C18 107.7(2) . .
C22 C23 H23A 110.2 . .
C18 C23 H23A 110.2 . .
C22 C23 H23B 110.2 . .
C18 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
N20 C24 C18 110.1(2) . .
N20 C24 H24A 109.6 . .
C18 C24 H24A 109.6 . .
N20 C24 H24B 109.6 . .
C18 C24 H24B 109.6 . .
H24A C24 H24B 108.2 . .
N20 C25 C20 109.4(2) . .
N20 C25 H25A 109.8 . .
C20 C25 H25A 109.8 . .
N20 C25 H25B 109.8 . .
C20 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
N20 C26 C22 110.1(2) . .
N20 C26 H26A 109.6 . .
C22 C26 H26A 109.6 . .
N20 C26 H26B 109.6 . .
C22 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
N14 C27 N16 110.5(3) . .
N14 C27 H27 124.8 . .
N16 C27 H27 124.8 . .
N15 C28 N16 111.3(3) . .
N15 C28 H28 124.3 . .
N16 C28 H28 124.3 . .
N17 C29 N19 109.2(3) . .
N17 C29 H29 125.4 . .
N19 C29 H29 125.4 . .
N18 C30 N19 111.6(3) . .
N18 C30 H30 124.2 . .
N19 C30 H30 124.2 . .
H7W O1W H8W 108.2 . .
H9W O2W H10W 108.4 . .
H11W O3W H12W 108.4 . .
H13W O4W H14W 108.3 . .
H15W O5W H16W 108.4 . .
H17W O6W H18W 108.3 . .
H19W O7W H20W 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.984(2) .
Cu1 N1 2.001(2) .
Cu1 N14 2.013(2) 2_655
Cu1 N4 2.080(2) 1_545
Cu1 N11 2.306(2) .
Cu1 O2 2.386(2) .
Cu2 N17 1.988(2) 3_666
Cu2 N12 2.028(3) .
Cu2 N5 2.032(2) 1_545
Cu2 N7 2.038(3) 2_746
Cu2 O3 2.301(2) .
Cu2 N2 2.487(2) .
S1 O5 1.472(2) .
S1 O4 1.481(3) .
S1 O6 1.483(3) .
S1 O7 1.493(3) .
S2 O11 1.470(4) .
S2 O8 1.473(3) .
S2 O10 1.475(3) .
S2 O9 1.485(2) .
O1 H1W 0.8500 .
O1 H2W 0.8499 .
O2 H3W 0.8499 .
O2 H4W 0.8500 .
O3 H5W 0.8501 .
O3 H6W 0.8499 .
N1 C1 1.306(4) .
N1 N2 1.365(3) .
N2 C2 1.317(4) .
N3 C1 1.362(4) .
N3 C2 1.368(4) .
N3 C3 1.488(3) .
N4 C13 1.302(3) .
N4 N5 1.383(3) .
N4 Cu1 2.080(2) 1_565
N5 C12 1.312(3) .
N5 Cu2 2.032(2) 1_565
N6 C12 1.361(4) .
N6 C13 1.364(4) .
N6 C5 1.490(3) .
N7 C14 1.312(4) .
N7 N8 1.389(4) .
N7 Cu2 2.038(3) 2_756
N8 C15 1.305(5) .
N9 C14 1.352(4) .
N9 C15 1.367(4) .
N9 C7 1.476(4) .
N10 C11 1.468(4) .
N10 C9 1.478(4) .
N10 C10 1.481(3) .
N11 C16 1.307(4) .
N11 N12 1.391(3) .
N12 C17 1.315(4) .
N13 C17 1.358(4) .
N13 C16 1.370(4) .
N13 C18 1.485(4) .
N14 C27 1.304(4) .
N14 N15 1.376(4) .
N14 Cu1 2.013(2) 2_645
N15 C28 1.308(4) .
N16 C27 1.351(4) .
N16 C28 1.356(4) .
N16 C20 1.488(3) .
N17 C29 1.305(4) .
N17 N18 1.384(4) .
N17 Cu2 1.988(2) 3_666
N18 C30 1.308(4) .
N19 C29 1.354(4) .
N19 C30 1.358(4) .
N19 C22 1.487(3) .
N20 C24 1.473(4) .
N20 C25 1.484(4) .
N20 C26 1.484(4) .
C1 H1 0.9400 .
C2 H2 0.9400 .
C3 C8 1.544(4) .
C3 C4 1.548(4) .
C3 C9 1.548(4) .
C4 C5 1.543(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 C6 1.532(4) .
C5 C10 1.538(4) .
C6 C7 1.548(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 C11 1.538(4) .
C7 C8 1.547(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 H14 0.9400 .
C15 H15 0.9400 .
C16 H16 0.9400 .
C17 H17 0.9400 .
C18 C19 1.540(4) .
C18 C23 1.543(3) .
C18 C24 1.545(4) .
C19 C20 1.532(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 C25 1.535(4) .
C20 C21 1.540(4) .
C21 C22 1.542(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C22 C23 1.537(4) .
C22 C26 1.545(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 H27 0.9400 .
C28 H28 0.9400 .
C29 H29 0.9400 .
C30 H30 0.9400 .
O1W H7W 0.8500 .
O1W H8W 0.8499 .
O2W H9W 0.8501 .
O2W H10W 0.8501 .
O3W H11W 0.8501 .
O3W H12W 0.8500 .
O4W H13W 0.8500 .
O4W H14W 0.8500 .
O5W H15W 0.8500 .
O5W H16W 0.8501 .
O6W H17W 0.8501 .
O6W H18W 0.8500 .
O7W H19W 0.8499 .
O7W H20W 0.8500 .
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
N14 Cu1 N1 C1 -61.3(3) 2_655 .
N4 Cu1 N1 C1 124.5(3) 1_545 .
N11 Cu1 N1 C1 -153.2(3) . .
O2 Cu1 N1 C1 43.5(3) . .
N14 Cu1 N1 N2 117.3(2) 2_655 .
N4 Cu1 N1 N2 -56.9(2) 1_545 .
N11 Cu1 N1 N2 25.4(2) . .
O2 Cu1 N1 N2 -137.9(2) . .
C1 N1 N2 C2 -0.8(3) . .
Cu1 N1 N2 C2 -179.7(2) . .
C1 N1 N2 Cu2 -160.7(2) . .
Cu1 N1 N2 Cu2 20.4(3) . .
N17 Cu2 N2 C2 48.0(3) 3_666 .
N12 Cu2 N2 C2 140.5(3) . .
N5 Cu2 N2 C2 -131.6(3) 1_545 .
N7 Cu2 N2 C2 -45.7(3) 2_746 .
N17 Cu2 N2 N1 -156.5(2) 3_666 .
N12 Cu2 N2 N1 -64.0(2) . .
N5 Cu2 N2 N1 23.9(2) 1_545 .
N7 Cu2 N2 N1 109.8(2) 2_746 .
C13 N4 N5 C12 0.1(3) . .
Cu1 N4 N5 C12 170.2(2) 1_565 .
C13 N4 N5 Cu2 165.1(2) . 1_565
Cu1 N4 N5 Cu2 -24.8(3) 1_565 1_565
C14 N7 N8 C15 -0.2(3) . .
Cu2 N7 N8 C15 178.4(2) 2_756 .
O1 Cu1 N11 C16 -39.8(2) . .
N1 Cu1 N11 C16 139.1(2) . .
N14 Cu1 N11 C16 51.6(2) 2_655 .
N4 Cu1 N11 C16 -129.0(2) 1_545 .
O2 Cu1 N11 C16 -125.1(3) . .
O1 Cu1 N11 N12 142.9(2) . .
N1 Cu1 N11 N12 -38.1(2) . .
N14 Cu1 N11 N12 -125.7(2) 2_655 .
N4 Cu1 N11 N12 53.8(2) 1_545 .
O2 Cu1 N11 N12 57.6(4) . .
C16 N11 N12 C17 -0.6(3) . .
Cu1 N11 N12 C17 176.99(18) . .
C16 N11 N12 Cu2 170.47(17) . .
Cu1 N11 N12 Cu2 -11.9(3) . .
N17 Cu2 N12 C17 -56.4(3) 3_666 .
N5 Cu2 N12 C17 124.9(2) 1_545 .
O3 Cu2 N12 C17 31.1(2) . .
N2 Cu2 N12 C17 -141.5(2) . .
N17 Cu2 N12 N11 135.45(18) 3_666 .
N5 Cu2 N12 N11 -43.28(18) 1_545 .
O3 Cu2 N12 N11 -137.06(17) . .
N2 Cu2 N12 N11 50.40(17) . .
C27 N14 N15 C28 0.1(4) . .
Cu1 N14 N15 C28 -178.7(3) 2_645 .
C29 N17 N18 C30 0.8(3) . .
Cu2 N17 N18 C30 -174.6(2) 3_666 .
N2 N1 C1 N3 1.1(3) . .
Cu1 N1 C1 N3 179.9(2) . .
C2 N3 C1 N1 -1.0(4) . .
C3 N3 C1 N1 178.9(3) . .
N1 N2 C2 N3 0.2(4) . .
Cu2 N2 C2 N3 158.7(2) . .
C1 N3 C2 N2 0.5(4) . .
C3 N3 C2 N2 -179.4(3) . .
C1 N3 C3 C8 -136.7(3) . .
C2 N3 C3 C8 43.1(4) . .
C1 N3 C3 C4 102.2(3) . .
C2 N3 C3 C4 -77.9(4) . .
C1 N3 C3 C9 -17.5(4) . .
C2 N3 C3 C9 162.4(3) . .
N3 C3 C4 C5 -178.4(2) . .
C8 C3 C4 C5 61.0(3) . .
C9 C3 C4 C5 -58.4(3) . .
C12 N6 C5 C6 -45.7(4) . .
C13 N6 C5 C6 131.3(3) . .
C12 N6 C5 C10 -165.6(3) . .
C13 N6 C5 C10 11.4(4) . .
C12 N6 C5 C4 75.4(4) . .
C13 N6 C5 C4 -107.6(3) . .
C3 C4 C5 N6 178.5(2) . .
C3 C4 C5 C6 -61.3(3) . .
C3 C4 C5 C10 59.4(3) . .
N6 C5 C6 C7 -178.2(2) . .
C10 C5 C6 C7 -58.9(3) . .
C4 C5 C6 C7 61.4(3) . .
C14 N9 C7 C11 -7.3(4) . .
C15 N9 C7 C11 175.4(3) . .
C14 N9 C7 C8 113.0(3) . .
C15 N9 C7 C8 -64.2(4) . .
C14 N9 C7 C6 -126.8(3) . .
C15 N9 C7 C6 56.0(4) . .
C5 C6 C7 N9 180.0(2) . .
C5 C6 C7 C11 59.2(3) . .
C5 C6 C7 C8 -60.6(3) . .
N3 C3 C8 C7 178.8(2) . .
C4 C3 C8 C7 -60.9(3) . .
C9 C3 C8 C7 58.8(3) . .
N9 C7 C8 C3 -179.9(2) . .
C11 C7 C8 C3 -58.9(3) . .
C6 C7 C8 C3 60.3(3) . .
C11 N10 C9 C3 61.0(3) . .
C10 N10 C9 C3 -61.9(3) . .
N3 C3 C9 N10 -179.9(2) . .
C8 C3 C9 N10 -60.1(3) . .
C4 C3 C9 N10 60.4(3) . .
C11 N10 C10 C5 -59.8(3) . .
C9 N10 C10 C5 63.0(3) . .
N6 C5 C10 N10 178.3(2) . .
C6 C5 C10 N10 58.9(3) . .
C4 C5 C10 N10 -62.4(3) . .
C9 N10 C11 C7 -60.6(3) . .
C10 N10 C11 C7 61.2(3) . .
N9 C7 C11 N10 179.5(2) . .
C8 C7 C11 N10 59.6(3) . .
C6 C7 C11 N10 -60.5(3) . .
N4 N5 C12 N6 0.0(3) . .
Cu2 N5 C12 N6 -164.81(19) 1_565 .
C13 N6 C12 N5 0.0(3) . .
C5 N6 C12 N5 177.5(3) . .
N5 N4 C13 N6 -0.1(3) . .
Cu1 N4 C13 N6 -170.18(19) 1_565 .
C12 N6 C13 N4 0.1(3) . .
C5 N6 C13 N4 -177.5(3) . .
N8 N7 C14 N9 0.3(3) . .
Cu2 N7 C14 N9 -178.06(18) 2_756 .
C15 N9 C14 N7 -0.3(3) . .
C7 N9 C14 N7 -178.1(2) . .
N7 N8 C15 N9 -0.1(4) . .
C14 N9 C15 N8 0.2(4) . .
C7 N9 C15 N8 178.0(3) . .
N12 N11 C16 N13 0.3(3) . .
Cu1 N11 C16 N13 -177.53(16) . .
C17 N13 C16 N11 0.1(3) . .
C18 N13 C16 N11 179.1(2) . .
N11 N12 C17 N13 0.7(3) . .
Cu2 N12 C17 N13 -168.22(18) . .
C16 N13 C17 N12 -0.6(3) . .
C18 N13 C17 N12 -179.5(2) . .
C17 N13 C18 C19 -152.3(2) . .
C16 N13 C18 C19 29.0(3) . .
C17 N13 C18 C23 87.2(3) . .
C16 N13 C18 C23 -91.5(3) . .
C17 N13 C18 C24 -33.3(3) . .
C16 N13 C18 C24 148.1(2) . .
N13 C18 C19 C20 177.8(2) . .
C23 C18 C19 C20 -61.5(3) . .
C24 C18 C19 C20 58.3(3) . .
C27 N16 C20 C19 149.9(3) . .
C28 N16 C20 C19 -32.9(4) . .
C27 N16 C20 C25 29.3(4) . .
C28 N16 C20 C25 -153.5(3) . .
C27 N16 C20 C21 -90.5(3) . .
C28 N16 C20 C21 86.7(4) . .
C18 C19 C20 N16 -179.6(2) . .
C18 C19 C20 C25 -58.9(3) . .
C18 C19 C20 C21 62.0(3) . .
N16 C20 C21 C22 -179.4(2) . .
C19 C20 C21 C22 -60.8(3) . .
C25 C20 C21 C22 60.3(3) . .
C29 N19 C22 C23 -69.6(3) . .
C30 N19 C22 C23 113.5(4) . .
C29 N19 C22 C21 168.9(3) . .
C30 N19 C22 C21 -8.0(4) . .
C29 N19 C22 C26 50.3(4) . .
C30 N19 C22 C26 -126.6(3) . .
C20 C21 C22 N19 -179.0(2) . .
C20 C21 C22 C23 60.6(3) . .
C20 C21 C22 C26 -59.5(3) . .
N19 C22 C23 C18 179.6(2) . .
C21 C22 C23 C18 -60.6(3) . .
C26 C22 C23 C18 59.2(3) . .
N13 C18 C23 C22 -179.8(2) . .
C19 C18 C23 C22 60.3(3) . .
C24 C18 C23 C22 -59.2(3) . .
C25 N20 C24 C18 61.1(3) . .
C26 N20 C24 C18 -60.6(3) . .
N13 C18 C24 N20 -178.7(2) . .
C19 C18 C24 N20 -59.7(3) . .
C23 C18 C24 N20 60.3(3) . .
C24 N20 C25 C20 -60.7(3) . .
C26 N20 C25 C20 61.3(3) . .
N16 C20 C25 N20 179.5(2) . .
C19 C20 C25 N20 59.8(3) . .
C21 C20 C25 N20 -61.5(3) . .
C24 N20 C26 C22 60.8(3) . .
C25 N20 C26 C22 -61.5(3) . .
N19 C22 C26 N20 179.5(2) . .
C23 C22 C26 N20 -60.4(3) . .
C21 C22 C26 N20 61.0(3) . .
N15 N14 C27 N16 -0.4(4) . .
Cu1 N14 C27 N16 178.2(2) 2_645 .
C28 N16 C27 N14 0.5(4) . .
C20 N16 C27 N14 178.2(3) . .
N14 N15 C28 N16 0.2(5) . .
C27 N16 C28 N15 -0.4(4) . .
C20 N16 C28 N15 -178.2(3) . .
N18 N17 C29 N19 -1.1(3) . .
Cu2 N17 C29 N19 174.22(19) 3_666 .
C30 N19 C29 N17 1.0(3) . .
C22 N19 C29 N17 -176.6(3) . .
N17 N18 C30 N19 -0.2(4) . .
C29 N19 C30 N18 -0.5(4) . .
C22 N19 C30 N18 176.9(3) . .
