#------------------------------------------------------------------------------
#$Date: 2023-12-22 16:07:40 +0100 (Fri 22 de Dec de 2023) $
#$Revision: 288505 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030347.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_7030347
loop_
_publ_author_name
'Degtyarenko, Anna S.'
'Handke, Marcel'
'Krämer, Karl W'
'Liu, Shi-Xia'
'Decurtins, Silvio'
'Rusanov, Eduard B.'
'Thompson, Laurence K.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 Mixed-ligand hydroxocopper(ii)/pyridazine clusters embedded into 3D
 framework lattices.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8530
_journal_page_last               8542
_journal_paper_doi               10.1039/c4dt00174e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C68 H62 Cu5 N8 O20, 5(H2 O)'
_chemical_formula_sum            'C68 H72 Cu5 N8 O25'
_chemical_formula_weight         1719.04
_chemical_name_systematic
;
Poly[bis-[μ₄-[1,3-bis(pyridazin-4-yl)adamantane-κ⁴N1:N2:N3:N4)]]-
tetrakis-[μ₂-(1,3-benzenedicarboxylato)]-di(μ₂-hydroxido)-
diaquapentacopper(II)] pentahydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.721(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0517(7)
_cell_length_b                   18.4855(9)
_cell_length_c                   19.1143(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.20
_cell_volume                     3435.1(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28251
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.7601
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1762
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0362
_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)+(0.0544P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                6087
_reflns_number_total             8582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00174e2.cif
_cod_data_source_block           (4a)
_cod_depositor_comments
;Adding full bibliography for 7030344--7030349.cif.

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/n'
_cod_database_code               7030347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.5000 0.5000 0.5000 0.03385(10) Uani 1 2 d S
Cu2 Cu 0.70771(4) 0.413612(17) 0.428978(18) 0.04441(10) Uani 1 1 d .
Cu3 Cu 0.69635(3) 0.383357(16) 0.254732(17) 0.03557(8) Uani 1 1 d .
O1 O 0.60294(19) 0.49790(9) 0.42876(10) 0.0420(4) Uani 1 1 d .
H1H H 0.6347 0.5384 0.4188 0.063 Uiso 1 1 d R
O2 O 0.8324(2) 0.45887(11) 0.37453(12) 0.0535(5) Uani 1 1 d .
H1W H 0.7926 0.4927 0.3467 0.080 Uiso 1 1 d R
H2W H 0.9070 0.4485 0.3632 0.080 Uiso 1 1 d R
O3 O 0.8084(2) 0.32416(10) 0.43387(11) 0.0484(4) Uani 1 1 d .
O4 O 0.74672(19) 0.29708(10) 0.31613(11) 0.0471(4) Uani 1 1 d .
O5 O 0.7563(2) 0.04920(12) 0.23490(12) 0.0585(5) Uani 1 1 d .
O6 O 0.84936(19) -0.03679(10) 0.31464(11) 0.0484(4) Uani 1 1 d .
O7 O 0.50603(16) 0.37932(10) 0.26312(10) 0.0426(4) Uani 1 1 d .
O8 O 0.5175(2) 0.31059(13) 0.17053(12) 0.0595(5) Uani 1 1 d .
O9 O 0.0342(2) 0.38922(13) 0.33084(14) 0.0621(6) Uani 1 1 d .
O10 O -0.13221(18) 0.37531(14) 0.22963(12) 0.0629(6) Uani 1 1 d .
O11W O 0.6914(16) 0.2745(11) 0.0849(10) 0.113(7) Uani 0.40 1 d P
O12W O 0.6570(12) 0.2411(7) 0.0856(8) 0.103(3) Uani 0.60 1 d P
O21W O 0.7699(12) 0.1329(8) 0.1129(7) 0.104(4) Uani 0.40 1 d P
O22W O 0.8415(6) 0.1275(3) 0.1324(4) 0.0725(18) Uani 0.60 1 d P
O3W O 0.7770(8) 0.3847(4) 0.0818(3) 0.105(2) Uani 0.50 1 d P
N1 N 0.4292(2) 0.39128(12) 0.45669(12) 0.0419(5) Uani 1 1 d .
N2 N 0.5213(2) 0.35292(12) 0.43162(12) 0.0399(5) Uani 1 1 d .
N3 N 0.2802(2) 0.07989(12) 0.04887(12) 0.0425(5) Uani 1 1 d .
N4 N 0.1813(2) 0.05260(12) 0.07701(12) 0.0406(5) Uani 1 1 d .
C1 C 0.3107(3) 0.36046(16) 0.45686(16) 0.0483(6) Uani 1 1 d .
H1 H 0.2463 0.3879 0.4726 0.058 Uiso 1 1 calc R
C2 C 0.2762(3) 0.28974(17) 0.43507(16) 0.0487(6) Uani 1 1 d .
H2 H 0.1914 0.2706 0.4366 0.058 Uiso 1 1 calc R
C3 C 0.3699(3) 0.24850(15) 0.41117(14) 0.0395(5) Uani 1 1 d .
C4 C 0.4920(3) 0.28566(14) 0.40989(15) 0.0429(6) Uani 1 1 d .
H4 H 0.5570 0.2607 0.3923 0.052 Uiso 1 1 calc R
C5 C 0.3933(3) 0.10580(16) 0.09387(16) 0.0497(7) Uani 1 1 d .
H5 H 0.4630 0.1233 0.0745 0.060 Uiso 1 1 calc R
C6 C 0.4124(3) 0.10809(16) 0.16783(15) 0.0480(6) Uani 1 1 d .
H6 H 0.4938 0.1262 0.1973 0.058 Uiso 1 1 calc R
C7 C 0.3095(2) 0.08328(14) 0.19762(14) 0.0385(5) Uani 1 1 d .
C8 C 0.1953(3) 0.05422(15) 0.14756(14) 0.0409(5) Uani 1 1 d .
H8 H 0.1249 0.0348 0.1652 0.049 Uiso 1 1 calc R
C9 C 0.3496(2) 0.17030(14) 0.38691(14) 0.0394(5) Uani 1 1 d .
C10 C 0.3368(2) 0.16530(13) 0.30467(13) 0.0364(5) Uani 1 1 d .
H10A H 0.2588 0.1939 0.2789 0.044 Uiso 1 1 calc R
H10B H 0.4190 0.1852 0.2942 0.044 Uiso 1 1 calc R
C11 C 0.3178(2) 0.08605(14) 0.27806(14) 0.0380(5) Uani 1 1 d .
C12 C 0.4435(3) 0.04205(15) 0.31961(15) 0.0445(6) Uani 1 1 d .
H12A H 0.4341 -0.0079 0.3036 0.053 Uiso 1 1 calc R
H12B H 0.5266 0.0615 0.3098 0.053 Uiso 1 1 calc R
C13 C 0.4544(3) 0.04558(16) 0.40109(16) 0.0496(6) Uani 1 1 d .
H13 H 0.5340 0.0171 0.4269 0.060 Uiso 1 1 calc R
C14 C 0.4740(3) 0.12384(15) 0.42668(15) 0.0460(6) Uani 1 1 d .
H14A H 0.5576 0.1430 0.4173 0.055 Uiso 1 1 calc R
H14B H 0.4833 0.1259 0.4784 0.055 Uiso 1 1 calc R
C15 C 0.2182(3) 0.13750(17) 0.40196(15) 0.0472(6) Uani 1 1 d .
H15A H 0.2241 0.1399 0.4533 0.057 Uiso 1 1 calc R
H15B H 0.1386 0.1653 0.3767 0.057 Uiso 1 1 calc R
C16 C 0.2013(3) 0.05898(17) 0.37687(15) 0.0481(6) Uani 1 1 d .
H16 H 0.1178 0.0392 0.3871 0.058 Uiso 1 1 calc R
C17 C 0.1874(3) 0.05534(15) 0.29551(14) 0.0416(6) Uani 1 1 d .
H17A H 0.1077 0.0830 0.2701 0.050 Uiso 1 1 calc R
H17B H 0.1740 0.0055 0.2793 0.050 Uiso 1 1 calc R
C18 C 0.3246(3) 0.01406(17) 0.41654(17) 0.0558(7) Uani 1 1 d .
H18A H 0.3128 -0.0358 0.4002 0.067 Uiso 1 1 calc R
H18B H 0.3321 0.0149 0.4681 0.067 Uiso 1 1 calc R
C19 C 0.7960(2) 0.28176(13) 0.38106(14) 0.0374(5) Uani 1 1 d .
C20 C 0.8111(3) 0.02754(14) 0.29750(16) 0.0425(6) Uani 1 1 d .
C21 C 0.8331(2) 0.20435(13) 0.39889(14) 0.0372(5) Uani 1 1 d .
C22 C 0.8129(2) 0.15400(13) 0.34314(14) 0.0382(5) Uani 1 1 d .
H22 H 0.7846 0.1693 0.2953 0.046 Uiso 1 1 calc R
C23 C 0.8347(2) 0.08077(14) 0.35864(15) 0.0401(5) Uani 1 1 d .
C24 C 0.8759(3) 0.05863(15) 0.43029(16) 0.0482(6) Uani 1 1 d .
H24 H 0.8889 0.0097 0.4410 0.058 Uiso 1 1 calc R
C25 C 0.8977(3) 0.10855(16) 0.48576(16) 0.0518(7) Uani 1 1 d .
H25 H 0.9261 0.0932 0.5336 0.062 Uiso 1 1 calc R
C26 C 0.8772(3) 0.18158(14) 0.47004(15) 0.0442(6) Uani 1 1 d .
H26 H 0.8932 0.2153 0.5074 0.053 Uiso 1 1 calc R
C27 C 0.4515(3) 0.33818(14) 0.21060(15) 0.0413(6) Uani 1 1 d .
C28 C -0.0094(3) 0.36845(16) 0.26848(18) 0.0488(7) Uani 1 1 d .
C29 C 0.3008(2) 0.32168(14) 0.19693(14) 0.0388(5) Uani 1 1 d .
C30 C 0.2223(2) 0.35026(14) 0.24087(15) 0.0393(5) Uani 1 1 d .
H30 H 0.2626 0.3807 0.2792 0.047 Uiso 1 1 calc R
C31 C 0.0834(3) 0.33297(15) 0.22697(16) 0.0456(6) Uani 1 1 d .
C32 C 0.0272(3) 0.28452(19) 0.1722(2) 0.0634(9) Uani 1 1 d .
H32 H -0.0648 0.2715 0.1641 0.076 Uiso 1 1 calc R
C33 C 0.1051(3) 0.25518(19) 0.1295(2) 0.0641(9) Uani 1 1 d .
H33 H 0.0662 0.2224 0.0931 0.077 Uiso 1 1 calc R
C34 C 0.2412(3) 0.27497(16) 0.14111(17) 0.0500(6) Uani 1 1 d .
H34 H 0.2933 0.2568 0.1113 0.060 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 0.0033 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'
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 O1 180.0 . 3_666
O1 Cu1 N1 84.03(8) . .
O1 Cu1 N1 95.97(8) 3_666 .
O1 Cu1 N1 95.97(8) . 3_666
O1 Cu1 N1 84.03(8) 3_666 3_666
N1 Cu1 N1 180.0 . 3_666
O1 Cu1 N4 92.17(8) . 2
O1 Cu1 N4 87.83(8) 3_666 2
N1 Cu1 N4 91.01(8) . 2
N1 Cu1 N4 88.99(8) 3_666 2
O1 Cu1 N4 87.83(8) . 4_666
O1 Cu1 N4 92.17(8) 3_666 4_666
N1 Cu1 N4 88.99(8) . 4_666
N1 Cu1 N4 91.01(8) 3_666 4_666
N4 Cu1 N4 180.00(10) 2 4_666
O1 Cu2 O3 175.93(8) . .
O1 Cu2 O2 94.40(8) . .
O3 Cu2 O2 89.63(8) . .
O1 Cu2 N2 86.72(8) . .
O3 Cu2 N2 90.06(8) . .
O2 Cu2 N2 151.07(9) . .
O1 Cu2 N3 89.66(8) . 4_666
O3 Cu2 N3 88.05(8) . 4_666
O2 Cu2 N3 115.35(9) . 4_666
N2 Cu2 N3 93.55(8) . 4_666
O10 Cu3 O6 87.71(9) 1_655 2_655
O10 Cu3 O7 168.34(10) 1_655 .
O6 Cu3 O7 91.04(8) 2_655 .
O10 Cu3 O4 88.56(9) 1_655 .
O6 Cu3 O4 173.94(9) 2_655 .
O7 Cu3 O4 91.65(8) . .
O10 Cu3 O8 110.26(9) 1_655 .
O6 Cu3 O8 87.87(8) 2_655 .
O7 Cu3 O8 58.10(7) . .
O4 Cu3 O8 88.95(8) . .
O10 Cu3 C27 138.92(10) 1_655 .
O6 Cu3 C27 88.97(8) 2_655 .
O7 Cu3 C27 29.43(8) . .
O4 Cu3 C27 90.71(8) . .
O8 Cu3 C27 28.67(7) . .
O10 Cu3 O2 87.65(9) 1_655 .
O6 Cu3 O2 99.42(7) 2_655 .
O7 Cu3 O2 103.98(7) . .
O4 Cu3 O2 85.19(7) . .
O8 Cu3 O2 161.03(6) . .
C27 Cu3 O2 133.20(7) . .
Cu2 O1 Cu1 114.85(9) . .
Cu2 O1 H1H 119.1 . .
Cu1 O1 H1H 116.3 . .
Cu2 O2 Cu3 88.63(8) . .
Cu2 O2 H1W 112.0 . .
Cu3 O2 H1W 78.2 . .
Cu2 O2 H2W 138.0 . .
Cu3 O2 H2W 87.5 . .
H1W O2 H2W 108.1 . .
C19 O3 Cu2 123.44(17) . .
C19 O4 Cu3 139.00(18) . .
C20 O6 Cu3 121.90(18) . 2_645
C27 O7 Cu3 101.08(14) . .
C27 O8 Cu3 77.86(17) . .
C28 O10 Cu3 131.6(2) . 1_455
C1 N1 N2 118.4(2) . .
C1 N1 Cu1 126.37(17) . .
N2 N1 Cu1 115.15(16) . .
C4 N2 N1 119.3(2) . .
C4 N2 Cu2 126.72(16) . .
N1 N2 Cu2 114.00(16) . .
C5 N3 N4 118.3(2) . .
C5 N3 Cu2 130.54(18) . 4_565
N4 N3 Cu2 110.55(16) . 4_565
C8 N4 N3 120.2(2) . .
C8 N4 Cu1 122.42(16) . 2_545
N3 N4 Cu1 117.31(16) . 2_545
N1 C1 C2 124.2(2) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C3 C2 C1 118.7(2) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 114.0(2) . .
C2 C3 C9 125.4(2) . .
C4 C3 C9 120.6(2) . .
N2 C4 C3 125.3(2) . .
N2 C4 H4 117.3 . .
C3 C4 H4 117.3 . .
N3 C5 C6 123.3(2) . .
N3 C5 H5 118.4 . .
C6 C5 H5 118.4 . .
C5 C6 C7 119.3(3) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C6 C7 C8 114.5(2) . .
C6 C7 C11 123.5(2) . .
C8 C7 C11 121.9(2) . .
N4 C8 C7 124.2(2) . .
N4 C8 H8 117.9 . .
C7 C8 H8 117.9 . .
C3 C9 C15 111.9(2) . .
C3 C9 C10 109.7(2) . .
C15 C9 C10 108.1(2) . .
C3 C9 C14 110.5(2) . .
C15 C9 C14 108.2(2) . .
C10 C9 C14 108.3(2) . .
C11 C10 C9 111.2(2) . .
C11 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C7 C11 C17 112.1(2) . .
C7 C11 C12 109.3(2) . .
C17 C11 C12 109.0(2) . .
C7 C11 C10 109.6(2) . .
C17 C11 C10 108.6(2) . .
C12 C11 C10 108.3(2) . .
C13 C12 C11 109.7(2) . .
C13 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
C13 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C14 C13 C18 110.4(2) . .
C14 C13 C12 109.6(2) . .
C18 C13 C12 109.7(2) . .
C14 C13 H13 109.0 . .
C18 C13 H13 109.0 . .
C12 C13 H13 109.0 . .
C13 C14 C9 110.3(2) . .
C13 C14 H14A 109.6 . .
C9 C14 H14A 109.6 . .
C13 C14 H14B 109.6 . .
C9 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
C16 C15 C9 110.3(2) . .
C16 C15 H15A 109.6 . .
C9 C15 H15A 109.6 . .
C16 C15 H15B 109.6 . .
C9 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C18 C16 C15 110.5(2) . .
C18 C16 C17 109.6(2) . .
C15 C16 C17 109.6(2) . .
C18 C16 H16 109.0 . .
C15 C16 H16 109.0 . .
C17 C16 H16 109.0 . .
C16 C17 C11 110.0(2) . .
C16 C17 H17A 109.7 . .
C11 C17 H17A 109.7 . .
C16 C17 H17B 109.7 . .
C11 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
C16 C18 C13 108.9(2) . .
C16 C18 H18A 109.9 . .
C13 C18 H18A 109.9 . .
C16 C18 H18B 109.9 . .
C13 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
O4 C19 O3 126.2(2) . .
O4 C19 C21 117.2(2) . .
O3 C19 C21 116.4(2) . .
O5 C20 O6 125.4(3) . .
O5 C20 C23 118.7(2) . .
O6 C20 C23 115.9(3) . .
C26 C21 C22 119.8(2) . .
C26 C21 C19 120.9(2) . .
C22 C21 C19 119.1(2) . .
C21 C22 C23 120.3(2) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 119.2(2) . .
C24 C23 C20 121.6(2) . .
C22 C23 C20 119.2(2) . .
C25 C24 C23 120.7(3) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 119.9(3) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C21 C26 C25 120.1(3) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
O8 C27 O7 122.9(2) . .
O8 C27 C29 118.8(3) . .
O7 C27 C29 118.3(2) . .
O8 C27 Cu3 73.46(15) . .
O7 C27 Cu3 49.49(11) . .
C29 C27 Cu3 167.72(19) . .
O9 C28 O10 126.2(3) . .
O9 C28 C31 122.0(2) . .
O10 C28 C31 111.8(3) . .
C34 C29 C30 120.0(2) . .
C34 C29 C27 118.7(2) . .
C30 C29 C27 121.2(2) . .
C31 C30 C29 119.5(3) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C32 C31 C30 119.3(2) . .
C32 C31 C28 119.2(2) . .
C30 C31 C28 121.4(3) . .
C33 C32 C31 121.3(3) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C32 C33 C34 119.3(3) . .
C32 C33 H33 120.3 . .
C34 C33 H33 120.3 . .
C33 C34 C29 120.5(3) . .
C33 C34 H34 119.8 . .
C29 C34 H34 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9086(16) .
Cu1 O1 1.9086(16) 3_666
Cu1 N1 2.221(2) .
Cu1 N1 2.221(2) 3_666
Cu1 N4 2.252(2) 2
Cu1 N4 2.252(2) 4_666
Cu2 O1 1.8800(16) .
Cu2 O3 1.9286(17) .
Cu2 O2 2.0040(18) .
Cu2 N2 2.195(2) .
Cu2 N3 2.224(2) 4_666
Cu3 O10 1.9085(17) 1_655
Cu3 O6 1.9593(19) 2_655
Cu3 O7 1.9614(16) .
Cu3 O4 1.9685(18) .
Cu3 O8 2.482(2) .
Cu3 C27 2.532(3) .
Cu3 O2 2.733(2) .
O1 H1H 0.8538 .
O2 H1W 0.8525 .
O2 H2W 0.8536 .
O3 C19 1.259(3) .
O4 C19 1.246(3) .
O5 C20 1.249(4) .
O6 C20 1.267(3) .
O7 C27 1.268(3) .
O8 C27 1.243(3) .
O9 C28 1.222(4) .
O10 C28 1.275(3) .
N1 C1 1.321(3) .
N1 N2 1.347(3) .
N2 C4 1.320(3) .
N3 C5 1.328(4) .
N3 N4 1.343(3) .
N4 C8 1.320(3) .
C1 C2 1.389(4) .
C1 H1 0.9300 .
C2 C3 1.377(4) .
C2 H2 0.9300 .
C3 C4 1.412(3) .
C3 C9 1.516(4) .
C4 H4 0.9300 .
C5 C6 1.378(4) .
C5 H5 0.9300 .
C6 C7 1.380(4) .
C6 H6 0.9300 .
C7 C8 1.401(4) .
C7 C11 1.519(4) .
C8 H8 0.9300 .
C9 C15 1.545(3) .
C9 C10 1.547(3) .
C9 C14 1.548(4) .
C10 C11 1.547(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C17 1.541(3) .
C11 C12 1.543(4) .
C12 C13 1.535(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.524(4) .
C13 C18 1.525(4) .
C13 H13 0.9800 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.524(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.524(4) .
C16 C17 1.527(4) .
C16 H16 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C21 1.496(3) .
C20 C23 1.500(4) .
C21 C26 1.385(4) .
C21 C22 1.390(4) .
C22 C23 1.391(3) .
C22 H22 0.9300 .
C23 C24 1.388(4) .
C24 C25 1.380(4) .
C24 H24 0.9300 .
C25 C26 1.387(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C29 1.502(3) .
C28 C31 1.519(4) .
C29 C34 1.385(4) .
C29 C30 1.394(3) .
C30 C31 1.391(3) .
C30 H30 0.9300 .
C31 C32 1.385(4) .
C32 C33 1.378(5) .
C32 H32 0.9300 .
C33 C34 1.378(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
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
O2 Cu2 O1 Cu1 -160.66(11) . .
N2 Cu2 O1 Cu1 48.31(11) . .
N3 Cu2 O1 Cu1 -45.26(11) 4_666 .
N1 Cu1 O1 Cu2 -50.07(11) . .
N1 Cu1 O1 Cu2 129.93(11) 3_666 .
N4 Cu1 O1 Cu2 -140.86(11) 2 .
N4 Cu1 O1 Cu2 39.14(11) 4_666 .
O1 Cu2 O2 Cu3 -105.27(7) . .
O3 Cu2 O2 Cu3 75.35(7) . .
N2 Cu2 O2 Cu3 -14.10(18) . .
N3 Cu2 O2 Cu3 163.01(6) 4_666 .
O10 Cu3 O2 Cu2 -145.26(9) 1_655 .
O6 Cu3 O2 Cu2 127.46(8) 2_655 .
O7 Cu3 O2 Cu2 34.00(9) . .
O4 Cu3 O2 Cu2 -56.50(8) . .
O8 Cu3 O2 Cu2 16.0(2) . .
C27 Cu3 O2 Cu2 29.94(12) . .
O2 Cu2 O3 C19 -75.8(2) . .
N2 Cu2 O3 C19 75.3(2) . .
N3 Cu2 O3 C19 168.9(2) 4_666 .
O10 Cu3 O4 C19 98.4(3) 1_655 .
O7 Cu3 O4 C19 -93.3(3) . .
O8 Cu3 O4 C19 -151.3(3) . .
C27 Cu3 O4 C19 -122.7(3) . .
O2 Cu3 O4 C19 10.6(2) . .
O10 Cu3 O7 C27 2.4(5) 1_655 .
O6 Cu3 O7 C27 86.06(16) 2_655 .
O4 Cu3 O7 C27 -88.52(16) . .
O8 Cu3 O7 C27 -0.78(15) . .
O2 Cu3 O7 C27 -173.97(15) . .
O10 Cu3 O8 C27 -178.52(16) 1_655 .
O6 Cu3 O8 C27 -91.76(17) 2_655 .
O7 Cu3 O8 C27 0.80(15) . .
O4 Cu3 O8 C27 93.40(17) . .
O2 Cu3 O8 C27 21.5(3) . .
O1 Cu1 N1 C1 -152.0(2) . .
O1 Cu1 N1 C1 28.0(2) 3_666 .
N4 Cu1 N1 C1 -59.9(2) 2 .
N4 Cu1 N1 C1 120.1(2) 4_666 .
O1 Cu1 N1 N2 31.65(17) . .
O1 Cu1 N1 N2 -148.35(17) 3_666 .
N4 Cu1 N1 N2 123.73(18) 2 .
N4 Cu1 N1 N2 -56.27(18) 4_666 .
C1 N1 N2 C4 -1.7(4) . .
Cu1 N1 N2 C4 174.95(19) . .
C1 N1 N2 Cu2 176.6(2) . .
Cu1 N1 N2 Cu2 -6.7(2) . .
O1 Cu2 N2 C4 156.5(2) . .
O3 Cu2 N2 C4 -26.0(2) . .
O2 Cu2 N2 C4 63.3(3) . .
N3 Cu2 N2 C4 -114.1(2) 4_666 .
O1 Cu2 N2 N1 -21.71(17) . .
O3 Cu2 N2 N1 155.79(18) . .
O2 Cu2 N2 N1 -114.9(2) . .
N3 Cu2 N2 N1 67.75(18) 4_666 .
C5 N3 N4 C8 2.4(4) . .
Cu2 N3 N4 C8 -169.8(2) 4_565 .
C5 N3 N4 Cu1 -174.5(2) . 2_545
Cu2 N3 N4 Cu1 13.2(2) 4_565 2_545
N2 N1 C1 C2 2.3(4) . .
Cu1 N1 C1 C2 -173.9(2) . .
N1 C1 C2 C3 -0.4(5) . .
C1 C2 C3 C4 -1.8(4) . .
C1 C2 C3 C9 178.8(3) . .
N1 N2 C4 C3 -0.8(4) . .
Cu2 N2 C4 C3 -178.9(2) . .
C2 C3 C4 N2 2.5(4) . .
C9 C3 C4 N2 -178.1(3) . .
N4 N3 C5 C6 -2.1(4) . .
Cu2 N3 C5 C6 168.4(2) 4_565 .
N3 C5 C6 C7 -0.8(5) . .
C5 C6 C7 C8 3.0(4) . .
C5 C6 C7 C11 -177.5(3) . .
N3 N4 C8 C7 0.0(4) . .
Cu1 N4 C8 C7 176.8(2) 2_545 .
C6 C7 C8 N4 -2.8(4) . .
C11 C7 C8 N4 177.8(2) . .
C2 C3 C9 C15 -8.0(4) . .
C4 C3 C9 C15 172.6(2) . .
C2 C3 C9 C10 112.0(3) . .
C4 C3 C9 C10 -67.3(3) . .
C2 C3 C9 C14 -128.7(3) . .
C4 C3 C9 C14 52.0(3) . .
C3 C9 C10 C11 179.29(19) . .
C15 C9 C10 C11 -58.5(3) . .
C14 C9 C10 C11 58.6(3) . .
C6 C7 C11 C17 179.4(3) . .
C8 C7 C11 C17 -1.2(3) . .
C6 C7 C11 C12 -59.7(3) . .
C8 C7 C11 C12 119.7(3) . .
C6 C7 C11 C10 58.8(3) . .
C8 C7 C11 C10 -121.9(3) . .
C9 C10 C11 C7 -178.50(19) . .
C9 C10 C11 C17 58.8(3) . .
C9 C10 C11 C12 -59.4(2) . .
C7 C11 C12 C13 179.0(2) . .
C17 C11 C12 C13 -58.2(3) . .
C10 C11 C12 C13 59.7(3) . .
C11 C12 C13 C14 -61.3(3) . .
C11 C12 C13 C18 60.1(3) . .
C18 C13 C14 C9 -60.1(3) . .
C12 C13 C14 C9 60.8(3) . .
C3 C9 C14 C13 -178.9(2) . .
C15 C9 C14 C13 58.3(3) . .
C10 C9 C14 C13 -58.7(3) . .
C3 C9 C15 C16 180.0(2) . .
C10 C9 C15 C16 59.0(3) . .
C14 C9 C15 C16 -58.1(3) . .
C9 C15 C16 C18 59.9(3) . .
C9 C15 C16 C17 -61.0(3) . .
C18 C16 C17 C11 -60.6(3) . .
C15 C16 C17 C11 60.9(3) . .
C7 C11 C17 C16 179.7(2) . .
C12 C11 C17 C16 58.6(3) . .
C10 C11 C17 C16 -59.1(3) . .
C15 C16 C18 C13 -59.6(3) . .
C17 C16 C18 C13 61.4(3) . .
C14 C13 C18 C16 59.7(3) . .
C12 C13 C18 C16 -61.2(3) . .
Cu3 O4 C19 O3 14.1(4) . .
Cu3 O4 C19 C21 -171.52(17) . .
Cu2 O3 C19 O4 18.3(3) . .
Cu2 O3 C19 C21 -156.13(16) . .
Cu3 O6 C20 O5 -8.8(4) 2_645 .
Cu3 O6 C20 C23 171.00(15) 2_645 .
O4 C19 C21 C26 -174.4(2) . .
O3 C19 C21 C26 0.6(3) . .
O4 C19 C21 C22 0.8(3) . .
O3 C19 C21 C22 175.7(2) . .
C26 C21 C22 C23 1.0(4) . .
C19 C21 C22 C23 -174.2(2) . .
C21 C22 C23 C24 0.5(4) . .
C21 C22 C23 C20 179.6(2) . .
O5 C20 C23 C24 170.3(2) . .
O6 C20 C23 C24 -9.6(3) . .
O5 C20 C23 C22 -8.8(3) . .
O6 C20 C23 C22 171.4(2) . .
C22 C23 C24 C25 -1.3(4) . .
C20 C23 C24 C25 179.7(3) . .
C23 C24 C25 C26 0.6(4) . .
C22 C21 C26 C25 -1.7(4) . .
C19 C21 C26 C25 173.4(2) . .
C24 C25 C26 C21 0.9(4) . .
Cu3 O8 C27 O7 -1.3(2) . .
Cu3 O8 C27 C29 179.4(2) . .
Cu3 O7 C27 O8 1.6(3) . .
Cu3 O7 C27 C29 -179.06(18) . .
O10 Cu3 C27 O8 2.1(2) 1_655 .
O6 Cu3 C27 O8 87.43(17) 2_655 .
O7 Cu3 C27 O8 -178.6(3) . .
O4 Cu3 C27 O8 -86.52(17) . .
O2 Cu3 C27 O8 -170.58(14) . .
O10 Cu3 C27 O7 -179.27(16) 1_655 .
O6 Cu3 C27 O7 -93.95(16) 2_655 .
O4 Cu3 C27 O7 92.10(16) . .
O8 Cu3 C27 O7 178.6(3) . .
O2 Cu3 C27 O7 8.0(2) . .
O10 Cu3 C27 C29 -175.4(8) 1_655 .
O6 Cu3 C27 C29 -90.1(8) 2_655 .
O7 Cu3 C27 C29 3.9(8) . .
O4 Cu3 C27 C29 96.0(8) . .
O8 Cu3 C27 C29 -177.5(9) . .
O2 Cu3 C27 C29 11.9(9) . .
Cu3 O10 C28 O9 -26.7(5) 1_455 .
Cu3 O10 C28 C31 155.6(2) 1_455 .
O8 C27 C29 C34 1.4(4) . .
O7 C27 C29 C34 -178.0(2) . .
Cu3 C27 C29 C34 178.7(7) . .
O8 C27 C29 C30 179.0(2) . .
O7 C27 C29 C30 -0.4(4) . .
Cu3 C27 C29 C30 -3.7(10) . .
C34 C29 C30 C31 -1.7(4) . .
C27 C29 C30 C31 -179.2(2) . .
C29 C30 C31 C32 3.5(4) . .
C29 C30 C31 C28 -173.9(2) . .
O9 C28 C31 C32 152.8(3) . .
O10 C28 C31 C32 -29.5(4) . .
O9 C28 C31 C30 -29.8(4) . .
O10 C28 C31 C30 147.9(3) . .
C30 C31 C32 C33 -2.4(5) . .
C28 C31 C32 C33 175.0(3) . .
C31 C32 C33 C34 -0.6(6) . .
C32 C33 C34 C29 2.5(5) . .
C30 C29 C34 C33 -1.4(4) . .
C27 C29 C34 C33 176.2(3) . .
