#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:05:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179879 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/75/7017584.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_7017584
loop_
_publ_author_name
'Ma, Lu-Fang'
'Zhao, Jun-Wei'
'Han, Min-Le'
'Wang, Li-Ya'
'Du, Miao'
_publ_section_title
;
 Two novel 3-D coordination polymers with 5-methoxyisophthalate and
 flexible N-donor co-ligands showing pentanuclear or alternate
 mono/binuclear Cu(ii) units.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2078
_journal_page_last               2083
_journal_paper_doi               10.1039/c1dt11206f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C50 H52 Cu4 N12 O24'
_chemical_formula_weight         1459.20
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.1150(10)
_cell_angle_beta                 95.4550(10)
_cell_angle_gamma                106.6550(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1110(9)
_cell_length_b                   12.4063(14)
_cell_length_c                   16.3568(18)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.50
_cell_volume                     1569.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12025
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0447
_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)+(0.0799P)²+1.9419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                4981
_reflns_number_total             5794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11206f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.38306(5) 0.50842(3) 1.04886(2) 0.02148(14) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.5000 0.03615(19) Uani 1 2 d S
Cu3 Cu 0.5000 1.0000 0.5000 0.0387(2) Uani 1 2 d S
O1 O 0.2172(3) 0.3864(2) 0.97967(15) 0.0309(5) Uani 1 1 d .
O2 O 0.4158(3) 0.3761(2) 0.89618(16) 0.0359(6) Uani 1 1 d .
O3 O 0.2532(4) 0.1584(3) 0.63881(19) 0.0582(9) Uani 1 1 d .
O4 O -0.0061(4) 0.0311(2) 0.61763(15) 0.0399(7) Uani 1 1 d .
O5 O -0.3308(5) 0.0999(4) 0.8410(3) 0.0840(14) Uani 1 1 d .
O6 O 0.3460(3) 0.6217(2) 0.96835(15) 0.0306(5) Uani 1 1 d .
O7 O 0.5446(3) 0.6077(2) 0.88620(16) 0.0365(6) Uani 1 1 d .
O8 O 0.5984(5) 0.8204(3) 0.62881(19) 0.0578(9) Uani 1 1 d .
O9 O 0.4582(4) 0.9507(3) 0.61001(17) 0.0494(8) Uani 1 1 d .
O10 O 0.0717(7) 0.9020(4) 0.8276(3) 0.104(2) Uani 1 1 d .
O11 O 0.6722(4) 0.9211(3) 0.49474(17) 0.0472(7) Uani 1 1 d .
H1W H 0.6650 0.8764 0.5321 0.071 Uiso 1 1 d R
H2W H 0.6565 0.8887 0.4488 0.071 Uiso 1 1 d R
O12 O 0.529(3) 0.5953(9) 0.5716(13) 0.225(11) Uani 0.50 1 d P
H3W H 0.5620 0.6567 0.5981 0.337 Uiso 0.50 1 d PR
H4W H 0.4870 0.5244 0.5750 0.337 Uiso 0.50 1 d PR
O13 O 0.407(4) 0.3804(11) 0.5963(16) 0.37(2) Uani 0.50 1 d P
H5W H 0.4232 0.3915 0.5461 0.548 Uiso 0.50 1 d PR
H6W H 0.3591 0.3149 0.6128 0.548 Uiso 0.50 1 d PR
N1 N 0.2068(4) 0.5319(3) 1.13106(19) 0.0330(7) Uani 1 1 d .
N2 N 0.0765(5) 0.5577(3) 1.2358(2) 0.0454(9) Uani 1 1 d .
N3 N -0.0505(6) 0.5022(4) 1.1811(3) 0.0614(11) Uani 1 1 d .
N4 N -0.0455(10) 0.2997(4) 1.4150(3) 0.102(2) Uani 1 1 d .
N5 N -0.1296(10) 0.2972(4) 1.4822(3) 0.099(2) Uani 1 1 d .
N6 N -0.0324(5) 0.1482(3) 1.4741(2) 0.0439(8) Uani 1 1 d .
C1 C 0.1319(5) 0.2588(3) 0.8638(2) 0.0268(7) Uani 1 1 d .
C2 C 0.1798(5) 0.2208(3) 0.7923(2) 0.0299(7) Uani 1 1 d .
H2 H 0.2937 0.2464 0.7798 0.036 Uiso 1 1 calc R
C3 C 0.0566(5) 0.1442(3) 0.7396(2) 0.0310(8) Uani 1 1 d .
C4 C -0.1118(5) 0.1050(3) 0.7582(2) 0.0389(9) Uani 1 1 d .
H4 H -0.1933 0.0529 0.7231 0.047 Uiso 1 1 calc R
C5 C -0.1601(5) 0.1434(4) 0.8298(3) 0.0437(10) Uani 1 1 d .
C6 C -0.0395(5) 0.2207(3) 0.8825(2) 0.0342(8) Uani 1 1 d .
H6 H -0.0722 0.2470 0.9299 0.041 Uiso 1 1 calc R
C7 C 0.2648(4) 0.3473(3) 0.9178(2) 0.0260(7) Uani 1 1 d .
C8 C 0.1065(6) 0.1083(3) 0.6597(2) 0.0355(9) Uani 1 1 d .
C9 C -0.3988(8) 0.1344(6) 0.9077(4) 0.087(2) Uani 1 1 d .
H9A H -0.3497 0.1101 0.9575 0.130 Uiso 1 1 calc R
H9B H -0.5221 0.1019 0.9023 0.130 Uiso 1 1 calc R
H9C H -0.3718 0.2150 0.9093 0.130 Uiso 1 1 calc R
C10 C 0.3835(5) 0.7352(3) 0.8516(2) 0.0299(7) Uani 1 1 d .
C11 C 0.4664(5) 0.7668(3) 0.7817(2) 0.0334(8) Uani 1 1 d .
H11A H 0.5532 0.7360 0.7691 0.040 Uiso 1 1 calc R
C12 C 0.4197(5) 0.8452(3) 0.7298(2) 0.0367(9) Uani 1 1 d .
C13 C 0.2923(6) 0.8911(4) 0.7490(3) 0.0496(11) Uani 1 1 d .
H13 H 0.2657 0.9462 0.7163 0.060 Uiso 1 1 calc R
C14 C 0.2025(7) 0.8555(4) 0.8175(3) 0.0555(13) Uani 1 1 d .
C15 C 0.2510(6) 0.7799(4) 0.8694(2) 0.0426(10) Uani 1 1 d .
H15 H 0.1951 0.7587 0.9164 0.051 Uiso 1 1 calc R
C16 C 0.4280(4) 0.6481(3) 0.9064(2) 0.0271(7) Uani 1 1 d .
C17 C 0.5008(5) 0.8738(3) 0.6505(2) 0.0385(9) Uani 1 1 d .
C18 C -0.0373(10) 0.8622(8) 0.8899(5) 0.115(3) Uani 1 1 d .
H18A H -0.0718 0.7814 0.8885 0.173 Uiso 1 1 calc R
H18B H -0.1380 0.8883 0.8813 0.173 Uiso 1 1 calc R
H18C H 0.0237 0.8898 0.9425 0.173 Uiso 1 1 calc R
C19 C 0.2358(7) 0.5753(4) 1.2055(3) 0.0513(11) Uani 1 1 d .
H19 H 0.3432 0.6113 1.2332 0.062 Uiso 1 1 calc R
C20 C 0.0305(6) 0.4891(4) 1.1203(3) 0.0489(11) Uani 1 1 d .
H20 H -0.0270 0.4527 1.0716 0.059 Uiso 1 1 calc R
C21 C 0.0424(11) 0.5840(5) 1.3176(4) 0.0881(19) Uani 1 1 d U
H21A H -0.0691 0.5988 1.3150 0.106 Uiso 1 1 calc R
H21B H 0.1300 0.6515 1.3392 0.106 Uiso 1 1 calc R
C22 C 0.0428(14) 0.4827(6) 1.3777(4) 0.117(2) Uani 1 1 d U
H22A H 0.1594 0.4761 1.3865 0.141 Uiso 1 1 calc R
H22B H 0.0098 0.5004 1.4304 0.141 Uiso 1 1 calc R
C23 C -0.0628(15) 0.3847(7) 1.3495(5) 0.125(3) Uani 1 1 d U
H23A H -0.0301 0.3635 1.2977 0.150 Uiso 1 1 calc R
H23B H -0.1810 0.3884 1.3413 0.150 Uiso 1 1 calc R
C24 C -0.1209(8) 0.2041(4) 1.5157(3) 0.0640(15) Uani 1 1 d .
H24 H -0.1706 0.1782 1.5635 0.077 Uiso 1 1 calc R
C25 C 0.0146(8) 0.2107(4) 1.4116(3) 0.0629(15) Uani 1 1 d .
H25 H 0.0793 0.1956 1.3713 0.075 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
O2 Cu1 O1 168.07(10) 2_667 .
O2 Cu1 O7 89.03(12) 2_667 2_667
O1 Cu1 O7 88.72(11) . 2_667
O2 Cu1 O6 89.46(11) 2_667 .
O1 Cu1 O6 90.35(11) . .
O7 Cu1 O6 168.17(10) 2_667 .
O2 Cu1 N1 94.73(12) 2_667 .
O1 Cu1 N1 97.14(12) . .
O7 Cu1 N1 95.40(11) 2_667 .
O6 Cu1 N1 96.42(11) . .
O2 Cu1 Cu1 81.54(8) 2_667 2_667
O1 Cu1 Cu1 86.60(7) . 2_667
O7 Cu1 Cu1 85.31(8) 2_667 2_667
O6 Cu1 Cu1 82.86(7) . 2_667
N1 Cu1 Cu1 176.20(9) . 2_667
O4 Cu2 O4 180.0 . 2_556
O4 Cu2 N6 90.05(12) . 2_557
O4 Cu2 N6 89.95(12) 2_556 2_557
O4 Cu2 N6 89.95(12) . 1_554
O4 Cu2 N6 90.05(12) 2_556 1_554
N6 Cu2 N6 180.000(1) 2_557 1_554
O11 Cu3 O11 180.00(17) . 2_676
O11 Cu3 O9 91.79(12) . .
O11 Cu3 O9 88.21(12) 2_676 .
O11 Cu3 O9 88.21(12) . 2_676
O11 Cu3 O9 91.79(12) 2_676 2_676
O9 Cu3 O9 180.000(1) . 2_676
C7 O1 Cu1 120.1(2) . .
C7 O2 Cu1 126.4(2) . 2_667
C8 O4 Cu2 124.0(3) . .
C5 O5 C9 120.9(4) . .
C16 O6 Cu1 124.3(2) . .
C16 O7 Cu1 122.1(2) . 2_667
C17 O8 O12 131.1(5) . .
C17 O9 Cu3 130.5(3) . .
C14 O10 C18 118.9(4) . .
Cu3 O11 H1W 109.7 . .
Cu3 O11 H2W 108.2 . .
H1W O11 H2W 111.7 . .
O13 O12 O8 149.2(8) . .
O13 O12 H3W 139.8 . .
C19 N1 C20 103.2(4) . .
C19 N1 Cu1 130.2(3) . .
C20 N1 Cu1 126.1(3) . .
N3 N2 C19 110.9(3) . .
N3 N2 C21 121.0(5) . .
C19 N2 C21 127.8(5) . .
C20 N3 N2 102.4(4) . .
C25 N4 N5 110.3(4) . .
C25 N4 C23 130.4(6) . .
N5 N4 C23 118.1(6) . .
C24 N5 N4 103.1(4) . .
C25 N6 C24 104.5(4) . .
C25 N6 Cu2 128.7(3) . 1_556
C24 N6 Cu2 126.6(3) . 1_556
C2 C1 C6 120.2(3) . .
C2 C1 C7 119.0(3) . .
C6 C1 C7 120.7(3) . .
C1 C2 C3 119.7(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 120.4(3) . .
C4 C3 C8 119.9(3) . .
C2 C3 C8 119.6(3) . .
C3 C4 C5 119.9(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
O5 C5 C6 125.0(4) . .
O5 C5 C4 114.5(4) . .
C6 C5 C4 120.4(4) . .
C5 C6 C1 119.3(3) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
O2 C7 O1 125.4(3) . .
O2 C7 C1 116.2(3) . .
O1 C7 C1 118.5(3) . .
O3 C8 O4 124.9(4) . .
O3 C8 C3 118.2(3) . .
O4 C8 C3 116.8(4) . .
O5 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 119.8(3) . .
C11 C10 C16 120.6(3) . .
C15 C10 C16 119.6(3) . .
C10 C11 C12 120.0(3) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 119.8(3) . .
C13 C12 C17 119.9(3) . .
C11 C12 C17 120.2(3) . .
C12 C13 C14 120.4(4) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
O10 C14 C15 125.2(4) . .
O10 C14 C13 115.1(4) . .
C15 C14 C13 119.6(4) . .
C14 C15 C10 120.3(4) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
O6 C16 O7 125.4(3) . .
O6 C16 C10 117.5(3) . .
O7 C16 C10 117.1(3) . .
O8 C17 O9 125.3(4) . .
O8 C17 C12 119.0(3) . .
O9 C17 C12 115.7(4) . .
O10 C18 H18A 109.5 . .
O10 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O10 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 N2 107.2(4) . .
N1 C19 H19 126.4 . .
N2 C19 H19 126.4 . .
N3 C20 N1 116.2(5) . .
N3 C20 H20 121.9 . .
N1 C20 H20 121.9 . .
N2 C21 C22 111.1(5) . .
N2 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
N2 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C23 C22 C21 113.6(8) . .
C23 C22 H22A 108.8 . .
C21 C22 H22A 108.8 . .
C23 C22 H22B 108.8 . .
C21 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 N4 105.9(8) . .
C22 C23 H23A 110.6 . .
N4 C23 H23A 110.6 . .
C22 C23 H23B 110.6 . .
N4 C23 H23B 110.6 . .
H23A C23 H23B 108.7 . .
N5 C24 N6 113.4(5) . .
N5 C24 H24 123.3 . .
N6 C24 H24 123.3 . .
N6 C25 N4 108.6(5) . .
N6 C25 H25 125.7 . .
N4 C25 H25 125.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.975(3) 2_667
Cu1 O1 1.980(2) .
Cu1 O7 1.980(3) 2_667
Cu1 O6 1.993(2) .
Cu1 N1 2.131(3) .
Cu1 Cu1 2.6456(8) 2_667
Cu2 O4 1.970(2) .
Cu2 O4 1.970(2) 2_556
Cu2 N6 1.972(3) 2_557
Cu2 N6 1.972(3) 1_554
Cu3 O11 1.930(3) .
Cu3 O11 1.930(3) 2_676
Cu3 O9 1.931(3) .
Cu3 O9 1.931(3) 2_676
O1 C7 1.260(4) .
O2 C7 1.259(4) .
O2 Cu1 1.975(3) 2_667
O3 C8 1.254(5) .
O4 C8 1.266(5) .
O5 C5 1.365(5) .
O5 C9 1.387(6) .
O6 C16 1.258(4) .
O7 C16 1.259(4) .
O7 Cu1 1.980(2) 2_667
O8 C17 1.243(5) .
O8 O12 2.825(12) .
O9 C17 1.271(5) .
O10 C14 1.367(6) .
O10 C18 1.410(7) .
O11 H1W 0.8200 .
O11 H2W 0.8329 .
O12 O13 2.611(17) .
O12 H3W 0.8373 .
O12 H4W 0.8504 .
O13 H5W 0.8506 .
O13 H6W 0.8502 .
N1 C19 1.304(5) .
N1 C20 1.369(5) .
N2 N3 1.324(6) .
N2 C19 1.387(6) .
N2 C21 1.446(6) .
N3 C20 1.276(6) .
N4 C25 1.332(7) .
N4 N5 1.344(7) .
N4 C23 1.528(9) .
N5 C24 1.297(6) .
N6 C25 1.304(6) .
N6 C24 1.354(6) .
N6 Cu2 1.972(3) 1_556
C1 C2 1.389(5) .
C1 C6 1.398(5) .
C1 C7 1.511(5) .
C2 C3 1.390(5) .
C2 H2 0.9300 .
C3 C4 1.377(6) .
C3 C8 1.507(5) .
C4 C5 1.394(6) .
C4 H4 0.9300 .
C5 C6 1.385(6) .
C6 H6 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.382(5) .
C10 C15 1.396(6) .
C10 C16 1.505(5) .
C11 C12 1.401(5) .
C11 H11A 0.9300 .
C12 C13 1.376(6) .
C12 C17 1.506(5) .
C13 C14 1.397(6) .
C13 H13 0.9300 .
C14 C15 1.380(6) .
C15 H15 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.598(9) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.323(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24 0.9300 .
C25 H25 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H1W O8 0.82 1.80 2.561(4) 154.3 .
O11 H2W O3 0.83 1.84 2.587(4) 149.3 2_666
O12 H3W O8 0.84 2.02 2.825(12) 160.7 .
O12 H4W O13 0.85 1.77 2.611(17) 172.3 .
O13 H5W O12 0.85 2.00 2.85(3) 174.5 2_666
O13 H6W O3 0.85 1.95 2.798(13) 173.8 .
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
O2 Cu1 O1 C7 -8.7(7) 2_667
O7 Cu1 O1 C7 -87.9(3) 2_667
O6 Cu1 O1 C7 80.3(3) .
N1 Cu1 O1 C7 176.8(3) .
Cu1 Cu1 O1 C7 -2.6(2) 2_667
N6 Cu2 O4 C8 114.9(3) 2_557
N6 Cu2 O4 C8 -65.1(3) 1_554
O2 Cu1 O6 C16 81.4(3) 2_667
O1 Cu1 O6 C16 -86.7(3) .
O7 Cu1 O6 C16 -1.2(7) 2_667
N1 Cu1 O6 C16 176.1(3) .
Cu1 Cu1 O6 C16 -0.1(3) 2_667
O11 Cu3 O9 C17 -14.7(4) .
O11 Cu3 O9 C17 165.3(4) 2_676
C17 O8 O12 O13 -59(3) .
O2 Cu1 N1 C19 -21.3(4) 2_667
O1 Cu1 N1 C19 157.5(4) .
O7 Cu1 N1 C19 68.2(4) 2_667
O6 Cu1 N1 C19 -111.3(4) .
O2 Cu1 N1 C20 168.4(3) 2_667
O1 Cu1 N1 C20 -12.7(3) .
O7 Cu1 N1 C20 -102.1(3) 2_667
O6 Cu1 N1 C20 78.4(3) .
C19 N2 N3 C20 -1.0(5) .
C21 N2 N3 C20 -175.9(4) .
C25 N4 N5 C24 -1.8(9) .
C23 N4 N5 C24 166.8(7) .
C6 C1 C2 C3 -0.3(5) .
C7 C1 C2 C3 -176.4(3) .
C1 C2 C3 C4 -0.7(6) .
C1 C2 C3 C8 176.3(3) .
C2 C3 C4 C5 0.9(6) .
C8 C3 C4 C5 -176.1(4) .
C9 O5 C5 C6 2.1(9) .
C9 O5 C5 C4 -177.1(6) .
C3 C4 C5 O5 179.1(4) .
C3 C4 C5 C6 -0.2(7) .
O5 C5 C6 C1 -180.0(5) .
C4 C5 C6 C1 -0.8(7) .
C2 C1 C6 C5 1.0(6) .
C7 C1 C6 C5 177.0(4) .
Cu1 O2 C7 O1 -1.4(5) 2_667
Cu1 O2 C7 C1 178.3(2) 2_667
Cu1 O1 C7 O2 3.1(5) .
Cu1 O1 C7 C1 -176.6(2) .
C2 C1 C7 O2 -4.1(5) .
C6 C1 C7 O2 179.8(3) .
C2 C1 C7 O1 175.6(3) .
C6 C1 C7 O1 -0.5(5) .
Cu2 O4 C8 O3 -16.4(6) .
Cu2 O4 C8 C3 161.8(2) .
C4 C3 C8 O3 169.2(4) .
C2 C3 C8 O3 -7.8(5) .
C4 C3 C8 O4 -9.1(5) .
C2 C3 C8 O4 173.9(3) .
C15 C10 C11 C12 1.3(6) .
C16 C10 C11 C12 177.9(4) .
C10 C11 C12 C13 0.5(6) .
C10 C11 C12 C17 -175.7(4) .
C11 C12 C13 C14 -3.6(8) .
C17 C12 C13 C14 172.7(5) .
C18 O10 C14 C15 -7.5(11) .
C18 O10 C14 C13 173.4(7) .
C12 C13 C14 O10 -176.1(5) .
C12 C13 C14 C15 4.8(9) .
O10 C14 C15 C10 178.0(5) .
C13 C14 C15 C10 -3.0(8) .
C11 C10 C15 C14 0.0(7) .
C16 C10 C15 C14 -176.7(4) .
Cu1 O6 C16 O7 -0.2(5) .
Cu1 O6 C16 C10 179.8(2) .
Cu1 O7 C16 O6 0.5(5) 2_667
Cu1 O7 C16 C10 -179.5(2) 2_667
C11 C10 C16 O6 -178.9(3) .
C15 C10 C16 O6 -2.3(5) .
C11 C10 C16 O7 1.1(5) .
C15 C10 C16 O7 177.7(4) .
O12 O8 C17 O9 -107.8(7) .
O12 O8 C17 C12 70.4(8) .
Cu3 O9 C17 O8 8.3(7) .
Cu3 O9 C17 C12 -169.8(3) .
C13 C12 C17 O8 -170.4(4) .
C11 C12 C17 O8 5.8(6) .
C13 C12 C17 O9 7.9(6) .
C11 C12 C17 O9 -175.9(4) .
C20 N1 C19 N2 -0.5(5) .
Cu1 N1 C19 N2 -172.5(3) .
N3 N2 C19 N1 1.0(5) .
C21 N2 C19 N1 175.5(4) .
N2 N3 C20 N1 0.7(5) .
C19 N1 C20 N3 -0.1(5) .
Cu1 N1 C20 N3 172.3(3) .
N3 N2 C21 C22 86.6(8) .
C19 N2 C21 C22 -87.4(7) .
N2 C21 C22 C23 -53.7(11) .
C21 C22 C23 N4 -179.6(6) .
C25 N4 C23 C22 -115.4(10) .
N5 N4 C23 C22 78.7(11) .
N4 N5 C24 N6 1.3(8) .
C25 N6 C24 N5 -0.3(7) .
Cu2 N6 C24 N5 -176.3(5) 1_556
C24 N6 C25 N4 -0.8(7) .
Cu2 N6 C25 N4 175.0(5) 1_556
N5 N4 C25 N6 1.7(9) .
C23 N4 C25 N6 -165.1(8) .
