#------------------------------------------------------------------------------
#$Date: 2023-12-22 16:07:40 +0100 (Fri 22 de Dec de 2023) $
#$Revision: 288505 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030348.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_7030348
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                 104.897(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0322(6)
_cell_length_b                   18.4439(9)
_cell_length_c                   19.0354(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      1.56
_cell_volume                     3403.8(3)
_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      105(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29554
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.7583
_exptl_absorpt_correction_T_min  0.7262
_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    1.677
_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         0.534
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0319
_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)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                6319
_reflns_number_total             8508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00174e2.cif
_cod_data_source_block           (4b)
_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               7030348
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 0.01918(8) Uani 1 2 d S
Cu2 Cu 0.70003(3) 0.410473(15) 0.426112(15) 0.02206(7) Uani 1 1 d .
Cu3 Cu 0.69691(2) 0.380100(15) 0.254123(15) 0.02023(7) Uani 1 1 d .
O1 O 0.59573(15) 0.49525(8) 0.42504(8) 0.0220(3) Uani 1 1 d .
H1H H 0.6275 0.5357 0.4151 0.033 Uiso 1 1 d R
O2 O 0.82966(16) 0.45509(9) 0.37358(9) 0.0292(4) Uani 1 1 d .
H1W H 0.7898 0.4889 0.3457 0.044 Uiso 1 1 d R
H2W H 0.9042 0.4447 0.3622 0.044 Uiso 1 1 d R
O3 O 0.80430(15) 0.32189(8) 0.43446(8) 0.0237(3) Uani 1 1 d .
O4 O 0.74838(15) 0.29334(9) 0.31562(9) 0.0245(3) Uani 1 1 d .
O5 O 0.75309(17) 0.04497(9) 0.23703(9) 0.0292(4) Uani 1 1 d .
O6 O 0.85056(15) -0.04112(8) 0.31717(9) 0.0245(3) Uani 1 1 d .
O7 O 0.50646(14) 0.37624(9) 0.26292(9) 0.0231(3) Uani 1 1 d .
O8 O 0.51829(16) 0.30668(10) 0.16962(10) 0.0309(4) Uani 1 1 d .
O9 O 0.03425(17) 0.38254(10) 0.33392(11) 0.0343(4) Uani 1 1 d .
O10 O -0.13022(16) 0.37256(11) 0.22953(10) 0.0385(5) Uani 1 1 d .
O11W O 0.6980(5) 0.2784(4) 0.0868(3) 0.0389(12) Uani 0.40 1 d P
O12W O 0.6575(4) 0.2352(2) 0.08348(19) 0.0381(8) Uani 0.60 1 d P
O21W O 0.7688(8) 0.1304(4) 0.1140(4) 0.0475(16) Uani 0.40 1 d P
O22W O 0.8385(4) 0.1224(2) 0.1330(2) 0.0325(8) Uani 0.60 1 d P
O3W O 0.7700(4) 0.3770(2) 0.08232(17) 0.0329(8) Uani 0.50 1 d P
N1 N 0.42663(18) 0.38652(11) 0.45674(10) 0.0238(4) Uani 1 1 d .
N2 N 0.51858(18) 0.34861(10) 0.43032(10) 0.0224(4) Uani 1 1 d .
N3 N 0.27679(18) 0.07720(10) 0.04615(10) 0.0232(4) Uani 1 1 d .
N4 N 0.17881(18) 0.04879(10) 0.07429(10) 0.0225(4) Uani 1 1 d .
C1 C 0.3096(2) 0.35456(14) 0.45892(13) 0.0269(5) Uani 1 1 d .
H1 H 0.2445 0.3820 0.4763 0.032 Uiso 1 1 calc R
C2 C 0.2759(2) 0.28315(14) 0.43729(12) 0.0268(5) Uani 1 1 d .
H2 H 0.1909 0.2625 0.4405 0.032 Uiso 1 1 calc R
C3 C 0.3692(2) 0.24316(13) 0.41115(12) 0.0229(4) Uani 1 1 d .
C4 C 0.4901(2) 0.28125(12) 0.40833(12) 0.0238(4) Uani 1 1 d .
H4 H 0.5558 0.2564 0.3891 0.029 Uiso 1 1 calc R
C5 C 0.3915(2) 0.10241(13) 0.09148(13) 0.0265(5) Uani 1 1 d .
H5 H 0.4623 0.1207 0.0715 0.032 Uiso 1 1 calc R
C6 C 0.4128(2) 0.10328(13) 0.16675(13) 0.0261(5) Uani 1 1 d .
H6 H 0.4969 0.1208 0.1973 0.031 Uiso 1 1 calc R
C7 C 0.3085(2) 0.07799(12) 0.19595(12) 0.0222(4) Uani 1 1 d .
C8 C 0.1928(2) 0.04904(12) 0.14535(12) 0.0225(4) Uani 1 1 d .
H8 H 0.1210 0.0286 0.1632 0.027 Uiso 1 1 calc R
C9 C 0.3483(2) 0.16446(13) 0.38674(12) 0.0229(4) Uani 1 1 d .
C10 C 0.3362(2) 0.16007(12) 0.30397(12) 0.0219(4) Uani 1 1 d .
H10A H 0.4206 0.1803 0.2937 0.026 Uiso 1 1 calc R
H10B H 0.2567 0.1895 0.2774 0.026 Uiso 1 1 calc R
C11 C 0.3166(2) 0.08040(12) 0.27676(12) 0.0219(4) Uani 1 1 d .
C12 C 0.4419(2) 0.03562(13) 0.31892(12) 0.0253(5) Uani 1 1 d .
H12A H 0.4314 -0.0154 0.3023 0.030 Uiso 1 1 calc R
H12B H 0.5273 0.0551 0.3092 0.030 Uiso 1 1 calc R
C13 C 0.4528(2) 0.03889(13) 0.40079(13) 0.0280(5) Uani 1 1 d .
H13 H 0.5338 0.0094 0.4274 0.034 Uiso 1 1 calc R
C14 C 0.4725(2) 0.11763(13) 0.42720(13) 0.0259(5) Uani 1 1 d .
H14A H 0.5585 0.1373 0.4183 0.031 Uiso 1 1 calc R
H14B H 0.4810 0.1194 0.4802 0.031 Uiso 1 1 calc R
C15 C 0.2156(2) 0.13234(14) 0.40086(13) 0.0273(5) Uani 1 1 d .
H15A H 0.2209 0.1347 0.4535 0.033 Uiso 1 1 calc R
H15B H 0.1350 0.1612 0.3746 0.033 Uiso 1 1 calc R
C16 C 0.1974(2) 0.05361(14) 0.37526(13) 0.0279(5) Uani 1 1 d .
H16 H 0.1114 0.0337 0.3853 0.033 Uiso 1 1 calc R
C17 C 0.1845(2) 0.05012(13) 0.29353(12) 0.0241(4) Uani 1 1 d .
H17A H 0.1037 0.0788 0.2672 0.029 Uiso 1 1 calc R
H17B H 0.1703 -0.0008 0.2767 0.029 Uiso 1 1 calc R
C18 C 0.3208(3) 0.00787(14) 0.41574(13) 0.0317(5) Uani 1 1 d .
H18A H 0.3081 -0.0431 0.3990 0.038 Uiso 1 1 calc R
H18B H 0.3281 0.0088 0.4686 0.038 Uiso 1 1 calc R
C19 C 0.7953(2) 0.27889(12) 0.38179(12) 0.0212(4) Uani 1 1 d .
C20 C 0.8109(2) 0.02340(12) 0.30026(12) 0.0232(4) Uani 1 1 d .
C21 C 0.8334(2) 0.20144(12) 0.40044(12) 0.0219(4) Uani 1 1 d .
C22 C 0.8127(2) 0.15035(12) 0.34518(12) 0.0218(4) Uani 1 1 d .
H22 H 0.7836 0.1656 0.2959 0.026 Uiso 1 1 calc R
C23 C 0.8341(2) 0.07716(12) 0.36131(13) 0.0231(4) Uani 1 1 d .
C24 C 0.8761(2) 0.05559(13) 0.43398(13) 0.0270(5) Uani 1 1 d .
H24 H 0.8894 0.0056 0.4455 0.032 Uiso 1 1 calc R
C25 C 0.8986(2) 0.10623(13) 0.48939(13) 0.0282(5) Uani 1 1 d .
H25 H 0.9283 0.0910 0.5386 0.034 Uiso 1 1 calc R
C26 C 0.8778(2) 0.17956(13) 0.47285(12) 0.0236(4) Uani 1 1 d .
H26 H 0.8937 0.2146 0.5107 0.028 Uiso 1 1 calc R
C27 C 0.4521(2) 0.33401(12) 0.21043(12) 0.0234(4) Uani 1 1 d .
C28 C -0.0083(2) 0.36300(13) 0.27007(15) 0.0291(5) Uani 1 1 d .
C29 C 0.3019(2) 0.31638(12) 0.19796(12) 0.0224(4) Uani 1 1 d .
C30 C 0.2236(2) 0.34499(12) 0.24236(13) 0.0231(4) Uani 1 1 d .
H30 H 0.2648 0.3768 0.2811 0.028 Uiso 1 1 calc R
C31 C 0.0846(2) 0.32664(13) 0.22944(14) 0.0267(5) Uani 1 1 d .
C32 C 0.0279(2) 0.27613(14) 0.17552(15) 0.0334(6) Uani 1 1 d .
H32 H -0.0653 0.2614 0.1687 0.040 Uiso 1 1 calc R
C33 C 0.1054(2) 0.24726(14) 0.13187(15) 0.0340(6) Uani 1 1 d .
H33 H 0.0657 0.2131 0.0951 0.041 Uiso 1 1 calc R
C34 C 0.2413(2) 0.26844(13) 0.14225(13) 0.0279(5) Uani 1 1 d .
H34 H 0.2939 0.2502 0.1112 0.033 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 180.000(1) . 3_666
O1 Cu1 N4 91.28(7) . 2
O1 Cu1 N4 88.72(7) 3_666 2
O1 Cu1 N4 88.72(7) . 4_666
O1 Cu1 N4 91.28(7) 3_666 4_666
N4 Cu1 N4 180.00(9) 2 4_666
O1 Cu1 N1 82.37(7) . .
O1 Cu1 N1 97.63(7) 3_666 .
N4 Cu1 N1 90.53(7) 2 .
N4 Cu1 N1 89.47(7) 4_666 .
O1 Cu1 N1 97.63(7) . 3_666
O1 Cu1 N1 82.37(7) 3_666 3_666
N4 Cu1 N1 89.47(7) 2 3_666
N4 Cu1 N1 90.53(7) 4_666 3_666
N1 Cu1 N1 180.0 . 3_666
O1 Cu2 O3 175.53(7) . .
O1 Cu2 O2 94.80(7) . .
O3 Cu2 O2 88.92(7) . .
O1 Cu2 N2 88.16(7) . .
O3 Cu2 N2 89.65(7) . .
O2 Cu2 N2 153.04(7) . .
O1 Cu2 N3 88.33(7) . 4_666
O3 Cu2 N3 87.98(7) . 4_666
O2 Cu2 N3 111.80(7) . 4_666
N2 Cu2 N3 95.05(7) . 4_666
O10 Cu3 O6 87.63(7) 1_655 2_655
O10 Cu3 O7 169.07(8) 1_655 .
O6 Cu3 O7 91.00(6) 2_655 .
O10 Cu3 O4 88.33(7) 1_655 .
O6 Cu3 O4 172.75(7) 2_655 .
O7 Cu3 O4 91.84(6) . .
O10 Cu3 O8 110.53(7) 1_655 .
O6 Cu3 O8 87.10(6) 2_655 .
O7 Cu3 O8 58.56(6) . .
O4 Cu3 O8 88.69(6) . .
O10 Cu3 C27 139.42(8) 1_655 .
O6 Cu3 C27 88.79(7) 2_655 .
O7 Cu3 C27 29.67(7) . .
O4 Cu3 C27 90.37(7) . .
O8 Cu3 C27 28.89(6) . .
O10 Cu3 O2 87.79(7) 1_655 .
O6 Cu3 O2 100.52(6) 2_655 .
O7 Cu3 O2 103.12(6) . .
O4 Cu3 O2 85.33(6) . .
O8 Cu3 O2 160.57(5) . .
C27 Cu3 O2 132.51(6) . .
Cu2 O1 Cu1 114.48(8) . .
Cu2 O1 H1H 119.5 . .
Cu1 O1 H1H 114.4 . .
Cu2 O2 Cu3 88.11(6) . .
Cu2 O2 H1W 110.5 . .
Cu3 O2 H1W 78.4 . .
Cu2 O2 H2W 139.2 . .
Cu3 O2 H2W 86.9 . .
H1W O2 H2W 108.0 . .
C19 O3 Cu2 122.75(14) . .
C19 O4 Cu3 137.89(15) . .
C20 O6 Cu3 120.96(15) . 2_645
C27 O7 Cu3 100.67(13) . .
C27 O8 Cu3 77.73(13) . .
C28 O10 Cu3 130.40(17) . 1_455
C1 N1 N2 118.4(2) . .
C1 N1 Cu1 126.79(16) . .
N2 N1 Cu1 114.67(13) . .
C4 N2 N1 119.48(18) . .
C4 N2 Cu2 126.84(14) . .
N1 N2 Cu2 113.64(14) . .
C5 N3 N4 118.52(19) . .
C5 N3 Cu2 129.95(15) . 4_565
N4 N3 Cu2 110.73(13) . 4_565
C8 N4 N3 120.70(18) . .
C8 N4 Cu1 121.31(14) . 2_545
N3 N4 Cu1 117.97(14) . 2_545
N1 C1 C2 124.1(2) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 118.4(2) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 114.5(2) . .
C2 C3 C9 124.5(2) . .
C4 C3 C9 120.96(19) . .
N2 C4 C3 125.0(2) . .
N2 C4 H4 117.5 . .
C3 C4 H4 117.5 . .
N3 C5 C6 123.3(2) . .
N3 C5 H5 118.4 . .
C6 C5 H5 118.4 . .
C7 C6 C5 118.5(2) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
C6 C7 C8 115.3(2) . .
C6 C7 C11 123.14(19) . .
C8 C7 C11 121.56(19) . .
N4 C8 C7 123.6(2) . .
N4 C8 H8 118.2 . .
C7 C8 H8 118.2 . .
C3 C9 C15 111.75(18) . .
C3 C9 C14 110.48(17) . .
C15 C9 C14 108.62(19) . .
C3 C9 C10 109.18(18) . .
C15 C9 C10 108.14(17) . .
C14 C9 C10 108.60(18) . .
C9 C10 C11 110.99(18) . .
C9 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C7 C11 C17 111.90(17) . .
C7 C11 C12 109.54(17) . .
C17 C11 C12 109.02(18) . .
C7 C11 C10 109.53(18) . .
C17 C11 C10 108.35(18) . .
C12 C11 C10 108.42(17) . .
C13 C12 C11 110.03(18) . .
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 109.7(2) . .
C14 C13 C12 109.9(2) . .
C18 C13 C12 109.49(19) . .
C14 C13 H13 109.3 . .
C18 C13 H13 109.3 . .
C12 C13 H13 109.3 . .
C13 C14 C9 110.24(18) . .
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 110.31(19) . .
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 . .
C15 C16 C17 109.67(19) . .
C15 C16 C18 110.36(19) . .
C17 C16 C18 109.5(2) . .
C15 C16 H16 109.1 . .
C17 C16 H16 109.1 . .
C18 C16 H16 109.1 . .
C16 C17 C11 110.03(18) . .
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 109.01(19) . .
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 126.5(2) . .
O4 C19 C21 116.6(2) . .
O3 C19 C21 116.67(19) . .
O5 C20 O6 125.2(2) . .
O5 C20 C23 118.3(2) . .
O6 C20 C23 116.6(2) . .
C22 C21 C26 120.0(2) . .
C22 C21 C19 119.3(2) . .
C26 C21 C19 120.5(2) . .
C21 C22 C23 120.5(2) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C24 119.1(2) . .
C22 C23 C20 119.1(2) . .
C24 C23 C20 121.8(2) . .
C25 C24 C23 120.8(2) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 119.9(2) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C21 119.7(2) . .
C25 C26 H26 120.1 . .
C21 C26 H26 120.1 . .
O8 C27 O7 123.0(2) . .
O8 C27 C29 119.1(2) . .
O7 C27 C29 117.82(19) . .
O8 C27 Cu3 73.38(12) . .
O7 C27 Cu3 49.67(10) . .
C29 C27 Cu3 167.49(17) . .
O9 C28 O10 126.1(2) . .
O9 C28 C31 122.0(2) . .
O10 C28 C31 111.8(2) . .
C34 C29 C30 119.8(2) . .
C34 C29 C27 118.8(2) . .
C30 C29 C27 121.4(2) . .
C31 C30 C29 119.6(2) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 119.5(2) . .
C30 C31 C28 121.5(2) . .
C32 C31 C28 118.9(2) . .
C33 C32 C31 120.9(2) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C34 C33 C32 119.5(2) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C29 120.6(2) . .
C33 C34 H34 119.7 . .
C29 C34 H34 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9160(14) .
Cu1 O1 1.9160(14) 3_666
Cu1 N4 2.1732(18) 2
Cu1 N4 2.1732(18) 4_666
Cu1 N1 2.300(2) .
Cu1 N1 2.300(2) 3_666
Cu2 O1 1.8785(15) .
Cu2 O3 1.9245(15) .
Cu2 O2 2.0093(16) .
Cu2 N2 2.1672(19) .
Cu2 N3 2.227(2) 4_666
Cu3 O10 1.9141(16) 1_655
Cu3 O6 1.9616(16) 2_655
Cu3 O7 1.9617(14) .
Cu3 O4 1.9715(16) .
Cu3 O8 2.4799(18) .
Cu3 C27 2.529(2) .
Cu3 O2 2.7019(18) .
O1 H1H 0.8520 .
O2 H1W 0.8493 .
O2 H2W 0.8522 .
O3 C19 1.263(3) .
O4 C19 1.255(3) .
O5 C20 1.259(3) .
O6 C20 1.270(3) .
O7 C27 1.274(3) .
O8 C27 1.250(3) .
O9 C28 1.234(3) .
O10 C28 1.279(3) .
N1 C1 1.324(3) .
N1 N2 1.353(3) .
N2 C4 1.319(3) .
N3 C5 1.332(3) .
N3 N4 1.341(3) .
N4 C8 1.323(3) .
C1 C2 1.395(4) .
C1 H1 0.9500 .
C2 C3 1.381(3) .
C2 H2 0.9500 .
C3 C4 1.415(3) .
C3 C9 1.522(3) .
C4 H4 0.9500 .
C5 C6 1.393(3) .
C5 H5 0.9500 .
C6 C7 1.386(3) .
C6 H6 0.9500 .
C7 C8 1.409(3) .
C7 C11 1.520(3) .
C8 H8 0.9500 .
C9 C15 1.543(3) .
C9 C14 1.549(3) .
C9 C10 1.551(3) .
C10 C11 1.554(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C17 1.545(3) .
C11 C12 1.545(3) .
C12 C13 1.535(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.533(3) .
C13 C18 1.535(3) .
C13 H13 1.0000 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.528(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.529(3) .
C16 C18 1.533(4) .
C16 H16 1.0000 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C21 1.498(3) .
C20 C23 1.499(3) .
C21 C22 1.388(3) .
C21 C26 1.395(3) .
C22 C23 1.389(3) .
C22 H22 0.9500 .
C23 C24 1.396(3) .
C24 C25 1.383(3) .
C24 H24 0.9500 .
C25 C26 1.392(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C29 1.500(3) .
C28 C31 1.513(3) .
C29 C34 1.394(3) .
C29 C30 1.397(3) .
C30 C31 1.394(3) .
C30 H30 0.9500 .
C31 C32 1.395(4) .
C32 C33 1.383(4) .
C32 H32 0.9500 .
C33 C34 1.382(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
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 -156.20(9) . .
N2 Cu2 O1 Cu1 50.65(9) . .
N3 Cu2 O1 Cu1 -44.46(9) 4_666 .
N4 Cu1 O1 Cu2 -140.96(9) 2 .
N4 Cu1 O1 Cu2 39.04(9) 4_666 .
N1 Cu1 O1 Cu2 -50.60(8) . .
N1 Cu1 O1 Cu2 129.40(8) 3_666 .
O1 Cu2 O2 Cu3 -105.55(6) . .
O3 Cu2 O2 Cu3 76.93(6) . .
N2 Cu2 O2 Cu3 -10.16(16) . .
N3 Cu2 O2 Cu3 164.33(5) 4_666 .
O10 Cu3 O2 Cu2 -146.60(7) 1_655 .
O6 Cu3 O2 Cu2 126.22(6) 2_655 .
O7 Cu3 O2 Cu2 32.70(7) . .
O4 Cu3 O2 Cu2 -58.10(6) . .
O8 Cu3 O2 Cu2 14.42(19) . .
C27 Cu3 O2 Cu2 28.10(10) . .
O2 Cu2 O3 C19 -75.96(16) . .
N2 Cu2 O3 C19 77.12(16) . .
N3 Cu2 O3 C19 172.18(16) 4_666 .
O10 Cu3 O4 C19 100.5(2) 1_655 .
O7 Cu3 O4 C19 -90.4(2) . .
O8 Cu3 O4 C19 -148.9(2) . .
C27 Cu3 O4 C19 -120.0(2) . .
O2 Cu3 O4 C19 12.6(2) . .
O10 Cu3 O7 C27 3.2(5) 1_655 .
O6 Cu3 O7 C27 85.81(14) 2_655 .
O4 Cu3 O7 C27 -87.52(14) . .
O8 Cu3 O7 C27 -0.17(12) . .
O2 Cu3 O7 C27 -173.15(13) . .
O10 Cu3 O8 C27 -179.15(13) 1_655 .
O6 Cu3 O8 C27 -92.77(14) 2_655 .
O7 Cu3 O8 C27 0.18(13) . .
O4 Cu3 O8 C27 93.13(14) . .
O2 Cu3 O8 C27 21.2(2) . .
O1 Cu1 N1 C1 -152.0(2) . .
O1 Cu1 N1 C1 28.0(2) 3_666 .
N4 Cu1 N1 C1 -60.77(19) 2 .
N4 Cu1 N1 C1 119.23(19) 4_666 .
O1 Cu1 N1 N2 31.85(14) . .
O1 Cu1 N1 N2 -148.15(14) 3_666 .
N4 Cu1 N1 N2 123.06(15) 2 .
N4 Cu1 N1 N2 -56.94(15) 4_666 .
C1 N1 N2 C4 -0.7(3) . .
Cu1 N1 N2 C4 175.85(16) . .
C1 N1 N2 Cu2 177.40(16) . .
Cu1 N1 N2 Cu2 -6.10(17) . .
O1 Cu2 N2 C4 155.09(19) . .
O3 Cu2 N2 C4 -28.80(19) . .
O2 Cu2 N2 C4 58.1(3) . .
N3 Cu2 N2 C4 -116.74(19) 4_666 .
O1 Cu2 N2 N1 -22.80(14) . .
O3 Cu2 N2 N1 153.31(15) . .
O2 Cu2 N2 N1 -119.77(17) . .
N3 Cu2 N2 N1 65.37(15) 4_666 .
C5 N3 N4 C8 3.3(3) . .
Cu2 N3 N4 C8 -167.55(16) 4_565 .
C5 N3 N4 Cu1 -175.09(16) . 2_545
Cu2 N3 N4 Cu1 14.08(18) 4_565 2_545
N2 N1 C1 C2 1.7(3) . .
Cu1 N1 C1 C2 -174.35(17) . .
N1 C1 C2 C3 -0.8(4) . .
C1 C2 C3 C4 -1.1(3) . .
C1 C2 C3 C9 178.9(2) . .
N1 N2 C4 C3 -1.3(3) . .
Cu2 N2 C4 C3 -179.07(16) . .
C2 C3 C4 N2 2.1(3) . .
C9 C3 C4 N2 -177.9(2) . .
N4 N3 C5 C6 -2.5(3) . .
Cu2 N3 C5 C6 166.27(18) 4_565 .
N3 C5 C6 C7 -1.3(4) . .
C5 C6 C7 C8 4.0(3) . .
C5 C6 C7 C11 -176.3(2) . .
N3 N4 C8 C7 -0.3(3) . .
Cu1 N4 C8 C7 178.05(16) 2_545 .
C6 C7 C8 N4 -3.4(3) . .
C11 C7 C8 N4 176.9(2) . .
C2 C3 C9 C15 -4.9(3) . .
C4 C3 C9 C15 175.1(2) . .
C2 C3 C9 C14 -126.0(2) . .
C4 C3 C9 C14 54.0(3) . .
C2 C3 C9 C10 114.6(2) . .
C4 C3 C9 C10 -65.4(2) . .
C3 C9 C10 C11 179.26(16) . .
C15 C9 C10 C11 -59.0(2) . .
C14 C9 C10 C11 58.7(2) . .
C6 C7 C11 C17 178.8(2) . .
C8 C7 C11 C17 -1.6(3) . .
C6 C7 C11 C12 -60.2(3) . .
C8 C7 C11 C12 119.4(2) . .
C6 C7 C11 C10 58.6(3) . .
C8 C7 C11 C10 -121.8(2) . .
C9 C10 C11 C7 -178.68(16) . .
C9 C10 C11 C17 59.0(2) . .
C9 C10 C11 C12 -59.2(2) . .
C7 C11 C12 C13 178.88(18) . .
C17 C11 C12 C13 -58.4(2) . .
C10 C11 C12 C13 59.4(2) . .
C11 C12 C13 C14 -60.6(2) . .
C11 C12 C13 C18 59.9(3) . .
C18 C13 C14 C9 -60.2(2) . .
C12 C13 C14 C9 60.2(2) . .
C3 C9 C14 C13 -178.35(18) . .
C15 C9 C14 C13 58.8(2) . .
C10 C9 C14 C13 -58.6(2) . .
C3 C9 C15 C16 179.60(18) . .
C14 C9 C15 C16 -58.3(2) . .
C10 C9 C15 C16 59.4(2) . .
C9 C15 C16 C17 -61.1(2) . .
C9 C15 C16 C18 59.7(2) . .
C15 C16 C17 C11 60.8(2) . .
C18 C16 C17 C11 -60.5(2) . .
C7 C11 C17 C16 179.98(18) . .
C12 C11 C17 C16 58.7(2) . .
C10 C11 C17 C16 -59.2(2) . .
C15 C16 C18 C13 -59.7(3) . .
C17 C16 C18 C13 61.1(3) . .
C14 C13 C18 C16 59.9(2) . .
C12 C13 C18 C16 -60.8(3) . .
Cu3 O4 C19 O3 12.7(3) . .
Cu3 O4 C19 C21 -172.72(14) . .
Cu2 O3 C19 O4 18.5(3) . .
Cu2 O3 C19 C21 -156.06(13) . .
Cu3 O6 C20 O5 -8.2(3) 2_645 .
Cu3 O6 C20 C23 171.04(13) 2_645 .
O4 C19 C21 C22 -1.4(3) . .
O3 C19 C21 C22 173.71(18) . .
O4 C19 C21 C26 -175.77(19) . .
O3 C19 C21 C26 -0.6(3) . .
C26 C21 C22 C23 0.8(3) . .
C19 C21 C22 C23 -173.57(18) . .
C21 C22 C23 C24 0.4(3) . .
C21 C22 C23 C20 -179.93(18) . .
O5 C20 C23 C22 -10.5(3) . .
O6 C20 C23 C22 170.23(19) . .
O5 C20 C23 C24 169.2(2) . .
O6 C20 C23 C24 -10.1(3) . .
C22 C23 C24 C25 -1.2(3) . .
C20 C23 C24 C25 179.1(2) . .
C23 C24 C25 C26 0.8(3) . .
C24 C25 C26 C21 0.4(3) . .
C22 C21 C26 C25 -1.2(3) . .
C19 C21 C26 C25 173.11(19) . .
Cu3 O8 C27 O7 -0.3(2) . .
Cu3 O8 C27 C29 -179.9(2) . .
Cu3 O7 C27 O8 0.4(3) . .
Cu3 O7 C27 C29 179.96(16) . .
O10 Cu3 C27 O8 1.23(19) 1_655 .
O6 Cu3 C27 O8 86.17(13) 2_655 .
O7 Cu3 C27 O8 -179.7(2) . .
O4 Cu3 C27 O8 -86.63(13) . .
O2 Cu3 C27 O8 -170.62(11) . .
O10 Cu3 C27 O7 -179.08(13) 1_655 .
O6 Cu3 C27 O7 -94.13(14) 2_655 .
O4 Cu3 C27 O7 93.07(14) . .
O8 Cu3 C27 O7 179.7(2) . .
O2 Cu3 C27 O7 9.07(17) . .
Cu3 O10 C28 O9 -29.1(4) 1_455 .
Cu3 O10 C28 C31 153.48(18) 1_455 .
O8 C27 C29 C34 1.6(3) . .
O7 C27 C29 C34 -178.0(2) . .
Cu3 C27 C29 C34 -177.8(6) . .
O8 C27 C29 C30 179.5(2) . .
O7 C27 C29 C30 -0.2(3) . .
Cu3 C27 C29 C30 0.0(9) . .
C34 C29 C30 C31 -1.5(3) . .
C27 C29 C30 C31 -179.3(2) . .
C29 C30 C31 C32 4.3(3) . .
C29 C30 C31 C28 -172.6(2) . .
O9 C28 C31 C30 -34.1(4) . .
O10 C28 C31 C30 143.5(2) . .
O9 C28 C31 C32 149.0(2) . .
O10 C28 C31 C32 -33.4(3) . .
C30 C31 C32 C33 -3.9(4) . .
C28 C31 C32 C33 173.2(2) . .
C31 C32 C33 C34 0.5(4) . .
C32 C33 C34 C29 2.4(4) . .
C30 C29 C34 C33 -1.9(3) . .
C27 C29 C34 C33 175.9(2) . .
