#------------------------------------------------------------------------------
#$Date: 2023-12-22 16:07:40 +0100 (Fri 22 de Dec de 2023) $
#$Revision: 288505 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030349.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_7030349
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 O24, 6(H2 O)'
_chemical_formula_sum            'C68 H74 Cu5 N8 O30'
_chemical_formula_weight         1801.05
_chemical_name_systematic
;
Poly[bis-[μ₄-[1,3-bis(pyridazin-4-yl)adamantane-κ⁴N1:N2:N3:N4)]]-
tetrakis-[μ₂-(5-hydroxy-1,3-benzenedicarboxylato)]-di(μ₂-hydroxido)-
diaquapentacopper(II)] hexahydrate
;
_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                 104.829(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0552(5)
_cell_length_b                   18.7840(8)
_cell_length_c                   19.1757(9)
_cell_measurement_reflns_used    31226
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.62
_cell_volume                     3501.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_diffrn_measurement_method       'ω 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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31226
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.8320
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Bruker, 2008)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                5132
_reflns_number_total             8020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00174e2.cif
_cod_data_source_block           (5)
_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/c'
_cod_database_code               7030349
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 0.5000 0.0000 0.5000 0.01822(15) Uani 1 2 d S
Cu2 Cu 0.21873(5) 0.08099(2) 0.43059(2) 0.02391(13) Uani 1 1 d .
Cu3 Cu 0.05983(4) 0.10230(2) 0.25926(2) 0.01637(11) Uani 1 1 d .
O1 O 0.3257(2) -0.00139(11) 0.43162(13) 0.0241(6) Uani 1 1 d .
H1H H 0.2795 -0.0398 0.4261 0.036 Uiso 1 1 d R
O2 O 0.0450(3) 0.03238(12) 0.37806(14) 0.0326(7) Uani 1 1 d .
H1W H 0.0341 -0.0092 0.3600 0.049 Uiso 1 1 d R
H2W H -0.0318 0.0466 0.3838 0.049 Uiso 1 1 d R
O3 O 0.1177(3) 0.16852(12) 0.43058(13) 0.0256(6) Uani 1 1 d .
O4 O 0.0640(3) 0.19148(12) 0.31173(13) 0.0263(6) Uani 1 1 d .
O5 O -0.0418(3) 0.43591(13) 0.22390(14) 0.0336(7) Uani 1 1 d .
O6 O -0.0437(3) 0.52145(12) 0.30425(13) 0.0257(6) Uani 1 1 d .
O7 O 0.0879(3) 0.40936(13) 0.54313(14) 0.0399(8) Uani 1 1 d .
H1O H 0.1092 0.3779 0.5759 0.060 Uiso 1 1 d R
O8 O -0.1369(3) 0.10740(14) 0.23472(14) 0.0287(6) Uani 1 1 d .
O9 O -0.2008(3) 0.09745(15) 0.33722(15) 0.0357(7) Uani 1 1 d .
O10 O -0.7417(2) 0.10886(12) 0.26777(13) 0.0227(6) Uani 1 1 d .
O11 O -0.8416(3) 0.16752(13) 0.16774(13) 0.0267(6) Uani 1 1 d .
O12 O -0.4623(3) 0.29050(14) 0.09474(15) 0.0397(8) Uani 1 1 d .
H2O H -0.3834 0.3100 0.1040 0.060 Uiso 1 1 d R
N1 N 0.5205(3) 0.10246(14) 0.45529(16) 0.0216(7) Uani 1 1 d .
N2 N 0.4039(3) 0.13957(14) 0.43274(16) 0.0220(7) Uani 1 1 d .
N3 N 0.2643(3) 0.41901(15) 0.05066(16) 0.0247(7) Uani 1 1 d .
N4 N 0.3883(3) 0.44646(15) 0.07985(15) 0.0219(7) Uani 1 1 d .
C1 C 0.6375(4) 0.13259(19) 0.4528(2) 0.0251(9) Uani 1 1 d .
H1 H 0.7172 0.1054 0.4664 0.030 Uiso 1 1 calc R
C2 C 0.6497(4) 0.2028(2) 0.43106(19) 0.0264(9) Uani 1 1 d .
H2 H 0.7350 0.2219 0.4308 0.032 Uiso 1 1 calc R
C3 C 0.5314(4) 0.24282(18) 0.41003(18) 0.0206(8) Uani 1 1 d .
C4 C 0.4104(4) 0.20620(18) 0.41103(19) 0.0244(9) Uani 1 1 d .
H4 H 0.3277 0.2307 0.3952 0.029 Uiso 1 1 calc R
C5 C 0.1984(4) 0.3876(2) 0.0941(2) 0.0287(9) Uani 1 1 d .
H5 H 0.1118 0.3685 0.0739 0.034 Uiso 1 1 calc R
C6 C 0.2518(4) 0.3819(2) 0.1682(2) 0.0301(10) Uani 1 1 d .
H6 H 0.2010 0.3605 0.1967 0.036 Uiso 1 1 calc R
C7 C 0.3813(4) 0.40843(17) 0.19887(19) 0.0194(8) Uani 1 1 d .
C8 C 0.4446(4) 0.44147(18) 0.14994(19) 0.0222(8) Uani 1 1 d .
H8 H 0.5315 0.4610 0.1680 0.027 Uiso 1 1 calc R
C9 C 0.5268(4) 0.32021(18) 0.38663(18) 0.0197(8) Uani 1 1 d .
C10 C 0.4600(4) 0.32536(17) 0.30475(17) 0.0187(8) Uani 1 1 d .
H10A H 0.3686 0.3048 0.2940 0.022 Uiso 1 1 calc R
H10B H 0.5143 0.2983 0.2789 0.022 Uiso 1 1 calc R
C11 C 0.4503(4) 0.40424(17) 0.27883(19) 0.0212(8) Uani 1 1 d .
C12 C 0.3624(4) 0.44557(19) 0.32090(19) 0.0262(9) Uani 1 1 d .
H12A H 0.3545 0.4949 0.3055 0.031 Uiso 1 1 calc R
H12B H 0.2707 0.4254 0.3104 0.031 Uiso 1 1 calc R
C13 C 0.4278(4) 0.44175(19) 0.4014(2) 0.0318(10) Uani 1 1 d .
H13 H 0.3715 0.4688 0.4269 0.038 Uiso 1 1 calc R
C14 C 0.4368(4) 0.36378(18) 0.4269(2) 0.0279(9) Uani 1 1 d .
H14A H 0.3452 0.3434 0.4171 0.033 Uiso 1 1 calc R
H14B H 0.4773 0.3617 0.4786 0.033 Uiso 1 1 calc R
C15 C 0.6699(4) 0.35407(18) 0.4030(2) 0.0267(9) Uani 1 1 d .
H15A H 0.7271 0.3281 0.3780 0.032 Uiso 1 1 calc R
H15B H 0.7126 0.3513 0.4544 0.032 Uiso 1 1 calc R
C16 C 0.6596(4) 0.43229(19) 0.3789(2) 0.0275(9) Uani 1 1 d .
H16 H 0.7522 0.4528 0.3899 0.033 Uiso 1 1 calc R
C17 C 0.5967(4) 0.43609(19) 0.29795(19) 0.0245(9) Uani 1 1 d .
H17A H 0.6538 0.4099 0.2730 0.029 Uiso 1 1 calc R
H17B H 0.5928 0.4853 0.2822 0.029 Uiso 1 1 calc R
C18 C 0.5733(5) 0.4738(2) 0.4188(2) 0.0356(11) Uani 1 1 d .
H18A H 0.5686 0.5233 0.4041 0.043 Uiso 1 1 calc R
H18B H 0.6147 0.4715 0.4703 0.043 Uiso 1 1 calc R
C19 C 0.0777(3) 0.20883(17) 0.3761(2) 0.0186(8) Uani 1 1 d .
C20 C -0.0311(4) 0.45722(18) 0.2869(2) 0.0211(8) Uani 1 1 d .
C21 C 0.0532(4) 0.28537(17) 0.39120(18) 0.0180(8) Uani 1 1 d .
C22 C 0.0162(4) 0.33311(17) 0.33418(19) 0.0190(8) Uani 1 1 d .
H22 H -0.0007 0.3168 0.2869 0.023 Uiso 1 1 calc R
C23 C 0.0044(4) 0.40493(17) 0.34777(19) 0.0188(8) Uani 1 1 d .
C24 C 0.0291(4) 0.42867(18) 0.41819(19) 0.0228(9) Uani 1 1 d .
H24 H 0.0210 0.4769 0.4273 0.027 Uiso 1 1 calc R
C25 C 0.0660(4) 0.38087(18) 0.47575(19) 0.0235(9) Uani 1 1 d .
C26 C 0.0789(4) 0.30937(17) 0.46236(19) 0.0202(8) Uani 1 1 d .
H26 H 0.1045 0.2774 0.5005 0.024 Uiso 1 1 calc R
C27 C -0.2201(4) 0.11659(18) 0.2738(2) 0.0235(9) Uani 1 1 d .
C28 C -0.7354(4) 0.14572(18) 0.2130(2) 0.0211(8) Uani 1 1 d .
C29 C -0.3514(4) 0.15395(18) 0.2356(2) 0.0219(8) Uani 1 1 d .
C30 C -0.4774(4) 0.13524(18) 0.24645(19) 0.0202(8) Uani 1 1 d .
H30 H -0.4823 0.1031 0.2826 0.024 Uiso 1 1 calc R
C31 C -0.5972(4) 0.16474(17) 0.20296(19) 0.0185(8) Uani 1 1 d .
C32 C -0.5902(4) 0.21430(18) 0.1506(2) 0.0241(9) Uani 1 1 d .
H32 H -0.6708 0.2319 0.1202 0.029 Uiso 1 1 calc R
C33 C -0.4638(4) 0.23785(19) 0.1433(2) 0.0263(9) Uani 1 1 d .
C34 C -0.3450(4) 0.20596(19) 0.1846(2) 0.0266(9) Uani 1 1 d .
H34 H -0.2599 0.2195 0.1782 0.032 Uiso 1 1 calc R
O1W O 0.2150(3) 0.85780(13) 0.38149(15) 0.0399(8) Uani 1 1 d .
H3W H 0.1778 0.8807 0.3432 0.060 Uiso 1 1 d R
H4W H 0.1622 0.8236 0.3856 0.060 Uiso 1 1 d R
O2W O 0.0684(3) 0.74657(17) 0.40751(18) 0.0621(10) Uani 1 1 d .
H5W H 0.1153 0.7085 0.4176 0.093 Uiso 1 1 d R
H6W H -0.0120 0.7357 0.3830 0.093 Uiso 1 1 d R
O3W O 0.1912(4) 0.61019(17) 0.41742(16) 0.0650(10) Uani 1 1 d .
H7W H 0.1222 0.5903 0.4271 0.097 Uiso 1 1 d R
H8W H 0.1842 0.6056 0.3725 0.097 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'
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_656
O1 Cu1 N1 84.39(11) . .
O1 Cu1 N1 95.61(11) 3_656 .
O1 Cu1 N1 95.61(11) . 3_656
O1 Cu1 N1 84.39(11) 3_656 3_656
N1 Cu1 N1 180.00(6) . 3_656
O1 Cu1 N4 86.86(10) . 4_566
O1 Cu1 N4 93.14(10) 3_656 4_566
N1 Cu1 N4 89.27(11) . 4_566
N1 Cu1 N4 90.73(11) 3_656 4_566
O1 Cu1 N4 93.14(10) . 2_645
O1 Cu1 N4 86.86(10) 3_656 2_645
N1 Cu1 N4 90.73(11) . 2_645
N1 Cu1 N4 89.27(11) 3_656 2_645
N4 Cu1 N4 180.00(9) 4_566 2_645
O1 Cu2 O3 176.97(11) . .
O1 Cu2 O2 93.04(10) . .
O3 Cu2 O2 89.83(10) . .
O1 Cu2 N2 86.03(10) . .
O3 Cu2 N2 90.99(11) . .
O2 Cu2 N2 151.91(12) . .
O1 Cu2 N3 91.34(10) . 4_566
O3 Cu2 N3 88.24(10) . 4_566
O2 Cu2 N3 116.24(12) . 4_566
N2 Cu2 N3 91.85(11) . 4_566
O8 Cu3 O6 88.25(11) . 2_545
O8 Cu3 O4 88.18(11) . .
O6 Cu3 O4 172.16(11) 2_545 .
O8 Cu3 O10 168.81(11) . 1_655
O6 Cu3 O10 91.23(10) 2_545 1_655
O4 Cu3 O10 90.91(10) . 1_655
O8 Cu3 O11 111.55(10) . 1_655
O6 Cu3 O11 85.88(9) 2_545 1_655
O4 Cu3 O11 88.94(9) . 1_655
O10 Cu3 O11 57.27(9) 1_655 1_655
O8 Cu3 O2 87.39(10) . .
O6 Cu3 O2 97.91(9) 2_545 .
O4 Cu3 O2 88.90(9) . .
O10 Cu3 O2 103.75(9) 1_655 .
O11 Cu3 O2 160.85(8) 1_655 .
Cu2 O1 Cu1 114.80(12) . .
Cu2 O1 H1H 113.8 . .
Cu1 O1 H1H 118.4 . .
Cu2 O2 Cu3 88.44(10) . .
Cu2 O2 H1W 129.0 . .
Cu3 O2 H1W 97.7 . .
Cu2 O2 H2W 119.7 . .
Cu3 O2 H2W 102.0 . .
H1W O2 H2W 108.4 . .
C19 O3 Cu2 124.3(2) . .
C19 O4 Cu3 135.8(2) . .
C20 O6 Cu3 125.6(2) . 2
C25 O7 H1O 112.2 . .
C27 O8 Cu3 131.1(3) . .
C28 O10 Cu3 103.3(2) . 1_455
C33 O12 H2O 110.0 . .
C1 N1 N2 118.8(3) . .
C1 N1 Cu1 125.4(2) . .
N2 N1 Cu1 115.6(2) . .
C4 N2 N1 119.0(3) . .
C4 N2 Cu2 126.0(3) . .
N1 N2 Cu2 114.9(2) . .
C5 N3 N4 118.1(3) . .
C5 N3 Cu2 130.1(3) . 4_565
N4 N3 Cu2 110.9(2) . 4_565
C8 N4 N3 120.7(3) . .
C8 N4 Cu1 122.9(2) . 2_655
N3 N4 Cu1 116.4(2) . 2_655
N1 C1 C2 124.3(3) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 117.8(4) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 114.6(3) . .
C2 C3 C9 124.6(3) . .
C4 C3 C9 120.8(3) . .
N2 C4 C3 125.4(3) . .
N2 C4 H4 117.3 . .
C3 C4 H4 117.3 . .
N3 C5 C6 123.5(4) . .
N3 C5 H5 118.3 . .
C6 C5 H5 118.3 . .
C7 C6 C5 119.0(4) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C6 C7 C8 114.5(3) . .
C6 C7 C11 123.5(3) . .
C8 C7 C11 122.0(3) . .
N4 C8 C7 124.2(3) . .
N4 C8 H8 117.9 . .
C7 C8 H8 117.9 . .
C3 C9 C15 112.4(3) . .
C3 C9 C10 109.4(3) . .
C15 C9 C10 108.9(3) . .
C3 C9 C14 109.5(3) . .
C15 C9 C14 108.3(3) . .
C10 C9 C14 108.3(3) . .
C9 C10 C11 111.1(3) . .
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 112.5(3) . .
C7 C11 C12 109.1(3) . .
C17 C11 C12 108.6(3) . .
C7 C11 C10 110.3(3) . .
C17 C11 C10 108.3(3) . .
C12 C11 C10 108.0(3) . .
C13 C12 C11 110.5(3) . .
C13 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C12 C13 C18 110.0(3) . .
C12 C13 C14 110.1(3) . .
C18 C13 C14 109.2(3) . .
C12 C13 H13 109.2 . .
C18 C13 H13 109.2 . .
C14 C13 H13 109.2 . .
C13 C14 C9 109.6(3) . .
C13 C14 H14A 109.8 . .
C9 C14 H14A 109.8 . .
C13 C14 H14B 109.8 . .
C9 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
C9 C15 C16 110.4(3) . .
C9 C15 H15A 109.6 . .
C16 C15 H15A 109.6 . .
C9 C15 H15B 109.6 . .
C16 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C18 C16 C17 110.5(3) . .
C18 C16 C15 110.1(3) . .
C17 C16 C15 109.3(3) . .
C18 C16 H16 109.0 . .
C17 C16 H16 109.0 . .
C15 C16 H16 109.0 . .
C16 C17 C11 110.3(3) . .
C16 C17 H17A 109.6 . .
C11 C17 H17A 109.6 . .
C16 C17 H17B 109.6 . .
C11 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
C16 C18 C13 109.0(3) . .
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 126.1(3) . .
O4 C19 C21 117.3(3) . .
O3 C19 C21 116.5(3) . .
O5 C20 O6 124.7(3) . .
O5 C20 C23 119.2(3) . .
O6 C20 C23 116.1(3) . .
C22 C21 C26 120.4(3) . .
C22 C21 C19 119.4(3) . .
C26 C21 C19 120.0(3) . .
C23 C22 C21 120.0(3) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 119.7(3) . .
C24 C23 C20 119.8(3) . .
C22 C23 C20 120.5(3) . .
C23 C24 C25 120.6(3) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
O7 C25 C26 123.9(3) . .
O7 C25 C24 116.2(3) . .
C26 C25 C24 119.8(3) . .
C25 C26 C21 119.5(3) . .
C25 C26 H26 120.2 . .
C21 C26 H26 120.2 . .
O9 C27 O8 125.5(4) . .
O9 C27 C29 120.7(3) . .
O8 C27 C29 113.8(3) . .
O11 C28 O10 122.2(3) . .
O11 C28 C31 119.0(3) . .
O10 C28 C31 118.7(3) . .
C30 C29 C34 119.5(3) . .
C30 C29 C27 122.1(3) . .
C34 C29 C27 118.3(3) . .
C29 C30 C31 119.6(3) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C32 C31 C30 120.4(3) . .
C32 C31 C28 118.4(3) . .
C30 C31 C28 121.2(3) . .
C31 C32 C33 120.4(3) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
O12 C33 C32 118.2(3) . .
O12 C33 C34 123.0(3) . .
C32 C33 C34 118.8(3) . .
C33 C34 C29 121.0(3) . .
C33 C34 H34 119.5 . .
C29 C34 H34 119.5 . .
H3W O1W H4W 108.4 . .
H5W O2W H6W 108.5 . .
H7W O3W H8W 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.901(2) .
Cu1 O1 1.901(2) 3_656
Cu1 N1 2.138(3) .
Cu1 N1 2.138(3) 3_656
Cu1 N4 2.344(3) 4_566
Cu1 N4 2.344(3) 2_645
Cu2 O1 1.882(2) .
Cu2 O3 1.933(2) .
Cu2 O2 2.000(3) .
Cu2 N2 2.154(3) .
Cu2 N3 2.230(3) 4_566
Cu3 O8 1.915(2) .
Cu3 O6 1.927(2) 2_545
Cu3 O4 1.949(2) .
Cu3 O10 1.964(2) 1_655
Cu3 O11 2.541(3) 1_655
Cu3 O2 2.667(3) .
O1 H1H 0.8500 .
O2 H1W 0.8500 .
O2 H2W 0.8500 .
O3 C19 1.270(4) .
O4 C19 1.249(4) .
O5 C20 1.251(4) .
O6 C20 1.266(4) .
O6 Cu3 1.927(2) 2
O7 C25 1.364(4) .
O7 H1O 0.8499 .
O8 C27 1.270(4) .
O9 C27 1.235(4) .
O10 C28 1.273(4) .
O10 Cu3 1.964(2) 1_455
O11 C28 1.259(4) .
O12 C33 1.361(4) .
O12 H2O 0.8500 .
N1 C1 1.317(4) .
N1 N2 1.337(4) .
N2 C4 1.326(4) .
N3 C5 1.328(5) .
N3 N4 1.334(4) .
N3 Cu2 2.230(3) 4_565
N4 C8 1.321(4) .
N4 Cu1 2.344(3) 2_655
C1 C2 1.398(5) .
C1 H1 0.9300 .
C2 C3 1.377(5) .
C2 H2 0.9300 .
C3 C4 1.403(5) .
C3 C9 1.518(5) .
C4 H4 0.9300 .
C5 C6 1.389(5) .
C5 H5 0.9300 .
C6 C7 1.377(5) .
C6 H6 0.9300 .
C7 C8 1.406(5) .
C7 C11 1.515(5) .
C8 H8 0.9300 .
C9 C15 1.531(5) .
C9 C10 1.544(4) .
C9 C14 1.564(5) .
C10 C11 1.558(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C17 1.544(5) .
C11 C12 1.549(5) .
C12 C13 1.517(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.537(6) .
C13 C14 1.540(5) .
C13 H13 0.9800 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.536(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.511(6) .
C16 C17 1.521(5) .
C16 H16 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C21 1.499(4) .
C20 C23 1.497(5) .
C21 C22 1.389(4) .
C21 C26 1.397(5) .
C22 C23 1.385(4) .
C22 H22 0.9300 .
C23 C24 1.383(5) .
C24 C25 1.397(5) .
C24 H24 0.9300 .
C25 C26 1.380(4) .
C26 H26 0.9300 .
C27 C29 1.509(5) .
C28 C31 1.495(5) .
C29 C30 1.381(5) .
C29 C34 1.395(5) .
C30 C31 1.392(5) .
C30 H30 0.9300 .
C31 C32 1.384(5) .
C32 C33 1.387(5) .
C32 H32 0.9300 .
C33 C34 1.389(5) .
C34 H34 0.9300 .
O1W H3W 0.8500 .
O1W H4W 0.8500 .
O2W H5W 0.8502 .
O2W H6W 0.8500 .
O3W H7W 0.8500 .
O3W H8W 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
O2 Cu2 O1 Cu1 -162.29(14) . .
N2 Cu2 O1 Cu1 45.84(14) . .
N3 Cu2 O1 Cu1 -45.92(15) 4_566 .
N1 Cu1 O1 Cu2 -49.24(14) . .
N1 Cu1 O1 Cu2 130.76(14) 3_656 .
N4 Cu1 O1 Cu2 40.34(14) 4_566 .
N4 Cu1 O1 Cu2 -139.66(14) 2_645 .
O1 Cu2 O2 Cu3 -105.02(9) . .
O3 Cu2 O2 Cu3 74.04(9) . .
N2 Cu2 O2 Cu3 -17.7(2) . .
N3 Cu2 O2 Cu3 161.99(9) 4_566 .
O8 Cu3 O2 Cu2 -144.59(11) . .
O6 Cu3 O2 Cu2 127.54(10) 2_545 .
O4 Cu3 O2 Cu2 -56.36(10) . .
O10 Cu3 O2 Cu2 34.31(11) 1_655 .
O11 Cu3 O2 Cu2 27.2(3) 1_655 .
O2 Cu2 O3 C19 -76.5(3) . .
N2 Cu2 O3 C19 75.4(3) . .
N3 Cu2 O3 C19 167.2(3) 4_566 .
O8 Cu3 O4 C19 98.1(4) . .
O10 Cu3 O4 C19 -93.1(3) 1_655 .
O11 Cu3 O4 C19 -150.3(3) 1_655 .
O2 Cu3 O4 C19 10.7(3) . .
O6 Cu3 O8 C27 135.6(3) 2_545 .
O4 Cu3 O8 C27 -51.4(3) . .
O10 Cu3 O8 C27 -136.9(5) 1_655 .
O11 Cu3 O8 C27 -139.5(3) 1_655 .
O2 Cu3 O8 C27 37.6(3) . .
O1 Cu1 N1 C1 -151.4(3) . .
O1 Cu1 N1 C1 28.6(3) 3_656 .
N4 Cu1 N1 C1 121.7(3) 4_566 .
N4 Cu1 N1 C1 -58.3(3) 2_645 .
O1 Cu1 N1 N2 33.2(2) . .
O1 Cu1 N1 N2 -146.8(2) 3_656 .
N4 Cu1 N1 N2 -53.7(2) 4_566 .
N4 Cu1 N1 N2 126.3(2) 2_645 .
C1 N1 N2 C4 -2.3(5) . .
Cu1 N1 N2 C4 173.4(3) . .
C1 N1 N2 Cu2 174.7(3) . .
Cu1 N1 N2 Cu2 -9.6(3) . .
O1 Cu2 N2 C4 157.6(3) . .
O3 Cu2 N2 C4 -22.9(3) . .
O2 Cu2 N2 C4 68.6(4) . .
N3 Cu2 N2 C4 -111.1(3) 4_566 .
O1 Cu2 N2 N1 -19.1(2) . .
O3 Cu2 N2 N1 160.3(2) . .
O2 Cu2 N2 N1 -108.2(3) . .
N3 Cu2 N2 N1 72.1(2) 4_566 .
C5 N3 N4 C8 1.0(5) . .
Cu2 N3 N4 C8 -169.4(3) 4_565 .
C5 N3 N4 Cu1 179.4(3) . 2_655
Cu2 N3 N4 Cu1 8.9(3) 4_565 2_655
N2 N1 C1 C2 3.1(5) . .
Cu1 N1 C1 C2 -172.2(3) . .
N1 C1 C2 C3 -0.8(6) . .
C1 C2 C3 C4 -2.0(5) . .
C1 C2 C3 C9 178.5(3) . .
N1 N2 C4 C3 -0.6(5) . .
Cu2 N2 C4 C3 -177.3(3) . .
C2 C3 C4 N2 2.8(5) . .
C9 C3 C4 N2 -177.7(3) . .
N4 N3 C5 C6 0.0(6) . .
Cu2 N3 C5 C6 168.3(3) 4_565 .
N3 C5 C6 C7 -1.6(6) . .
C5 C6 C7 C8 2.1(5) . .
C5 C6 C7 C11 -179.2(3) . .
N3 N4 C8 C7 -0.4(5) . .
Cu1 N4 C8 C7 -178.7(3) 2_655 .
C6 C7 C8 N4 -1.2(5) . .
C11 C7 C8 N4 -179.9(3) . .
C2 C3 C9 C15 -11.5(5) . .
C4 C3 C9 C15 169.0(3) . .
C2 C3 C9 C10 109.6(4) . .
C4 C3 C9 C10 -69.9(4) . .
C2 C3 C9 C14 -131.8(4) . .
C4 C3 C9 C14 48.7(4) . .
C3 C9 C10 C11 178.7(3) . .
C15 C9 C10 C11 -58.1(4) . .
C14 C9 C10 C11 59.5(4) . .
C6 C7 C11 C17 178.3(3) . .
C8 C7 C11 C17 -3.1(5) . .
C6 C7 C11 C12 -61.2(4) . .
C8 C7 C11 C12 117.4(4) . .
C6 C7 C11 C10 57.2(5) . .
C8 C7 C11 C10 -124.1(4) . .
C9 C10 C11 C7 -178.5(3) . .
C9 C10 C11 C17 58.0(4) . .
C9 C10 C11 C12 -59.4(4) . .
C7 C11 C12 C13 179.3(3) . .
C17 C11 C12 C13 -57.8(4) . .
C10 C11 C12 C13 59.4(4) . .
C11 C12 C13 C18 59.3(4) . .
C11 C12 C13 C14 -61.0(4) . .
C12 C13 C14 C9 60.3(4) . .
C18 C13 C14 C9 -60.6(4) . .
C3 C9 C14 C13 -178.1(3) . .
C15 C9 C14 C13 59.1(4) . .
C10 C9 C14 C13 -58.8(4) . .
C3 C9 C15 C16 -179.6(3) . .
C10 C9 C15 C16 59.0(4) . .
C14 C9 C15 C16 -58.6(4) . .
C9 C15 C16 C18 60.5(4) . .
C9 C15 C16 C17 -61.0(4) . .
C18 C16 C17 C11 -60.2(4) . .
C15 C16 C17 C11 61.2(4) . .
C7 C11 C17 C16 178.5(3) . .
C12 C11 C17 C16 57.7(4) . .
C10 C11 C17 C16 -59.3(4) . .
C17 C16 C18 C13 60.1(4) . .
C15 C16 C18 C13 -60.7(4) . .
C12 C13 C18 C16 -59.8(4) . .
C14 C13 C18 C16 61.1(4) . .
Cu3 O4 C19 O3 13.0(6) . .
Cu3 O4 C19 C21 -171.0(2) . .
Cu2 O3 C19 O4 19.8(5) . .
Cu2 O3 C19 C21 -156.2(2) . .
Cu3 O6 C20 O5 -7.9(5) 2 .
Cu3 O6 C20 C23 169.6(2) 2 .
O4 C19 C21 C22 0.4(5) . .
O3 C19 C21 C22 176.7(3) . .
O4 C19 C21 C26 -174.3(3) . .
O3 C19 C21 C26 2.1(5) . .
C26 C21 C22 C23 -0.1(5) . .
C19 C21 C22 C23 -174.7(3) . .
C21 C22 C23 C24 -0.3(5) . .
C21 C22 C23 C20 178.1(3) . .
O5 C20 C23 C24 174.1(4) . .
O6 C20 C23 C24 -3.6(5) . .
O5 C20 C23 C22 -4.3(5) . .
O6 C20 C23 C22 178.0(3) . .
C22 C23 C24 C25 0.1(6) . .
C20 C23 C24 C25 -178.3(3) . .
C23 C24 C25 O7 -179.9(3) . .
C23 C24 C25 C26 0.4(6) . .
O7 C25 C26 C21 179.6(4) . .
C24 C25 C26 C21 -0.8(6) . .
C22 C21 C26 C25 0.6(5) . .
C19 C21 C26 C25 175.2(3) . .
Cu3 O8 C27 O9 -30.3(6) . .
Cu3 O8 C27 C29 150.1(2) . .
Cu3 O10 C28 O11 -1.5(4) 1_455 .
Cu3 O10 C28 C31 177.4(2) 1_455 .
O9 C27 C29 C30 -37.9(5) . .
O8 C27 C29 C30 141.7(4) . .
O9 C27 C29 C34 146.0(4) . .
O8 C27 C29 C34 -34.3(5) . .
C34 C29 C30 C31 4.6(5) . .
C27 C29 C30 C31 -171.5(3) . .
C29 C30 C31 C32 -2.1(5) . .
C29 C30 C31 C28 179.9(3) . .
O11 C28 C31 C32 9.6(5) . .
O10 C28 C31 C32 -169.4(3) . .
O11 C28 C31 C30 -172.4(3) . .
O10 C28 C31 C30 8.6(5) . .
C30 C31 C32 C33 -3.3(5) . .
C28 C31 C32 C33 174.8(3) . .
C31 C32 C33 O12 -175.1(3) . .
C31 C32 C33 C34 6.1(6) . .
O12 C33 C34 C29 177.7(3) . .
C32 C33 C34 C29 -3.6(6) . .
C30 C29 C34 C33 -1.7(6) . .
C27 C29 C34 C33 174.4(3) . .
