#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506564.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_4506564
loop_
_publ_author_name
'Banerjee, Kaustuv'
'Biradha, Kumar'
_publ_section_title
;
 Design and Synthesis of Mixed Valent Coordination Networks Containing
 Pyridine Appended Terpyridyl, Halide, and Dicarboxylates
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4264
_journal_paper_doi               10.1021/cg300770b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C45 H38 Br3 Cu3 N8 O6'
_chemical_formula_weight         1217.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.872(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.984(3)
_cell_length_b                   21.858(3)
_cell_length_c                   20.929(3)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.40
_cell_volume                     8908(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD APEX-2'
_diffrn_measurement_method       hemisphere
_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  0.1381
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55707
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    4.170
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                4687
_reflns_number_total             8705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300770b_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8909(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Br1 Br 0.89417(4) -0.56112(4) 1.05169(4) 0.0478(3) Uani 1 1 d .
Br3 Br 0.09774(4) -0.13448(4) 0.52279(5) 0.0520(3) Uani 1 1 d .
Cu1 Cu 0.67425(5) -0.35657(4) 0.73654(5) 0.0398(3) Uani 1 1 d .
Cu2 Cu 0.89673(5) -0.59447(4) 0.93192(5) 0.0327(2) Uani 1 1 d .
Br2 Br 0.69316(4) -0.38613(4) 0.86977(5) 0.0548(3) Uani 1 1 d .
Cu3 Cu 0.20104(6) -0.08152(5) 0.52403(8) 0.0727(4) Uani 1 1 d .
N1A N 0.1163(3) 0.3181(3) 0.5588(3) 0.0297(14) Uani 1 1 d .
C1A C 0.0611(4) 0.2831(3) 0.5270(3) 0.0290(16) Uani 1 1 d .
C2A C 0.0699(4) 0.2215(3) 0.5184(4) 0.0349(18) Uani 1 1 d .
H2A H 0.0318 0.1965 0.4978 0.042 Uiso 1 1 calc R
C3A C 0.1355(4) 0.1966(3) 0.5403(4) 0.0316(17) Uani 1 1 d .
C4A C 0.1908(4) 0.2342(3) 0.5726(4) 0.0361(19) Uani 1 1 d .
H4A H 0.2351 0.2183 0.5892 0.043 Uiso 1 1 calc R
C5A C 0.1800(3) 0.2956(3) 0.5800(3) 0.0286(16) Uani 1 1 d .
N11A N 0.0043(3) 0.3780(3) 0.5237(3) 0.0317(14) Uani 1 1 d .
C11A C -0.0039(4) 0.3176(3) 0.5047(4) 0.0296(17) Uani 1 1 d .
C12A C -0.0685(4) 0.2949(3) 0.4675(4) 0.0374(19) Uani 1 1 d .
H12A H -0.0741 0.2538 0.4554 0.045 Uiso 1 1 calc R
C13A C -0.1240(4) 0.3327(4) 0.4486(4) 0.0378(19) Uani 1 1 d .
H13A H -0.1676 0.3173 0.4238 0.045 Uiso 1 1 calc R
C14A C -0.1159(4) 0.3933(4) 0.4660(4) 0.041(2) Uani 1 1 d .
H14A H -0.1534 0.4196 0.4525 0.049 Uiso 1 1 calc R
C15A C -0.0514(4) 0.4144(4) 0.5036(4) 0.0389(19) Uani 1 1 d .
H15A H -0.0458 0.4555 0.5158 0.047 Uiso 1 1 calc R
N21A N 0.2077(3) 0.3989(3) 0.6141(3) 0.0393(16) Uani 1 1 d .
C21A C 0.2328(4) 0.3433(3) 0.6122(4) 0.0340(18) Uani 1 1 d .
C22A C 0.3031(4) 0.3318(4) 0.6348(4) 0.049(2) Uani 1 1 d .
H22A H 0.3198 0.2927 0.6326 0.059 Uiso 1 1 calc R
C23A C 0.3476(4) 0.3814(4) 0.6610(4) 0.051(2) Uani 1 1 d .
H23A H 0.3948 0.3754 0.6782 0.061 Uiso 1 1 calc R
C24A C 0.3214(4) 0.4386(4) 0.6612(4) 0.051(2) Uani 1 1 d .
H24A H 0.3505 0.4721 0.6763 0.061 Uiso 1 1 calc R
C25A C 0.2502(4) 0.4463(4) 0.6385(4) 0.045(2) Uani 1 1 d .
H25A H 0.2322 0.4848 0.6404 0.054 Uiso 1 1 calc R
N31A N 0.1724(3) 0.0059(3) 0.5169(3) 0.0348(15) Uani 1 1 d .
C31A C 0.1139(4) 0.0252(3) 0.5218(4) 0.040(2) Uani 1 1 d .
H31A H 0.0814 -0.0038 0.5215 0.047 Uiso 1 1 calc R
C32A C 0.0995(4) 0.0858(3) 0.5272(4) 0.0393(19) Uani 1 1 d .
H32A H 0.0572 0.0969 0.5285 0.047 Uiso 1 1 calc R
C33A C 0.1467(4) 0.1304(3) 0.5306(4) 0.0342(18) Uani 1 1 d .
C34A C 0.2058(4) 0.1111(3) 0.5246(4) 0.0363(19) Uani 1 1 d .
H34A H 0.2390 0.1396 0.5253 0.044 Uiso 1 1 calc R
C35A C 0.2172(4) 0.0498(3) 0.5176(4) 0.0369(19) Uani 1 1 d .
H35A H 0.2580 0.0383 0.5131 0.044 Uiso 1 1 calc R
N1B N 0.5912(3) -0.3065(3) 0.7060(3) 0.0322(14) Uani 1 1 d .
C1B C 0.5959(4) -0.2459(3) 0.7099(4) 0.0335(18) Uani 1 1 d .
C2B C 0.5377(3) -0.2092(3) 0.6853(3) 0.0292(17) Uani 1 1 d .
H2B H 0.5419 -0.1668 0.6881 0.035 Uiso 1 1 calc R
C3B C 0.4729(3) -0.2363(3) 0.6563(3) 0.0290(17) Uani 1 1 d .
C4B C 0.4691(4) -0.3005(3) 0.6525(4) 0.0317(17) Uani 1 1 d .
H4B H 0.4268 -0.3202 0.6341 0.038 Uiso 1 1 calc R
C5B C 0.5293(4) -0.3337(3) 0.6766(3) 0.0309(17) Uani 1 1 d .
N11B N 0.7145(3) -0.2702(3) 0.7570(3) 0.0396(16) Uani 1 1 d .
C11B C 0.6675(4) -0.2246(3) 0.7420(4) 0.0316(17) Uani 1 1 d .
C12B C 0.6869(4) -0.1644(4) 0.7573(4) 0.043(2) Uani 1 1 d .
H12B H 0.6540 -0.1336 0.7457 0.051 Uiso 1 1 calc R
C13B C 0.7560(5) -0.1505(4) 0.7900(5) 0.055(2) Uani 1 1 d .
H13B H 0.7696 -0.1102 0.8019 0.066 Uiso 1 1 calc R
C14B C 0.8038(4) -0.1957(5) 0.8046(4) 0.054(2) Uani 1 1 d .
H14B H 0.8503 -0.1866 0.8252 0.065 Uiso 1 1 calc R
C15B C 0.7821(4) -0.2554(4) 0.7882(4) 0.046(2) Uani 1 1 d .
H15B H 0.8148 -0.2865 0.7988 0.055 Uiso 1 1 calc R
N21B N 0.6004(3) -0.4213(3) 0.6931(3) 0.0383(16) Uani 1 1 d .
C21B C 0.5345(4) -0.4014(3) 0.6740(4) 0.0343(18) Uani 1 1 d .
C22B C 0.4800(4) -0.4413(4) 0.6505(4) 0.045(2) Uani 1 1 d .
H22B H 0.4352 -0.4268 0.6367 0.054 Uiso 1 1 calc R
C23B C 0.4925(5) -0.5027(4) 0.6475(5) 0.055(2) Uani 1 1 d .
H23B H 0.4562 -0.5303 0.6339 0.066 Uiso 1 1 calc R
C24B C 0.5590(5) -0.5235(4) 0.6647(5) 0.059(3) Uani 1 1 d .
H24B H 0.5682 -0.5646 0.6607 0.071 Uiso 1 1 calc R
C25B C 0.6111(5) -0.4813(4) 0.6878(5) 0.054(2) Uani 1 1 d .
H25B H 0.6560 -0.4950 0.7005 0.064 Uiso 1 1 calc R
N31B N 0.2877(3) -0.1269(3) 0.5707(3) 0.0335(15) Uani 1 1 d .
C31B C 0.2873(4) -0.1880(3) 0.5672(4) 0.040(2) Uani 1 1 d .
H31B H 0.2453 -0.2074 0.5455 0.048 Uiso 1 1 calc R
C32B C 0.3452(4) -0.2244(3) 0.5939(4) 0.0385(19) Uani 1 1 d .
H32B H 0.3412 -0.2666 0.5887 0.046 Uiso 1 1 calc R
C33B C 0.4092(3) -0.1983(3) 0.6282(4) 0.0272(16) Uani 1 1 d .
C34B C 0.4102(4) -0.1349(3) 0.6348(4) 0.0379(19) Uani 1 1 d .
H34B H 0.4510 -0.1145 0.6586 0.046 Uiso 1 1 calc R
C35B C 0.3492(4) -0.1028(3) 0.6051(4) 0.0382(19) Uani 1 1 d .
H35B H 0.3515 -0.0604 0.6098 0.046 Uiso 1 1 calc R
O11 O 0.8033(4) -0.3513(3) 0.6937(4) 0.085(2) Uani 1 1 d .
O12 O 0.7439(3) -0.4115(3) 0.7342(3) 0.0620(18) Uani 1 1 d .
O13 O 0.9061(3) -0.5158(2) 0.8969(3) 0.0395(13) Uani 1 1 d .
O14 O 0.9306(3) -0.5641(3) 0.8160(3) 0.0517(15) Uani 1 1 d .
C11 C 0.7882(5) -0.4028(4) 0.7108(4) 0.049(2) Uani 1 1 d .
C12 C 0.8282(5) -0.4590(4) 0.7009(4) 0.053(2) Uani 1 1 d .
H12C H 0.8131 -0.4950 0.7186 0.064 Uiso 1 1 calc .
H12D H 0.8170 -0.4652 0.6521 0.064 Uiso 1 1 calc .
C13 C 0.9060(4) -0.4530(4) 0.7368(4) 0.045(2) Uani 1 1 d .
H13C H 0.9282 -0.4865 0.7227 0.055 Uiso 1 1 calc .
H13D H 0.9210 -0.4150 0.7230 0.055 Uiso 1 1 calc .
C14 C 0.9272(4) -0.4540(4) 0.8141(4) 0.046(2) Uani 1 1 d .
H14C H 0.8989 -0.4251 0.8269 0.055 Uiso 1 1 calc .
H14D H 0.9744 -0.4403 0.8350 0.055 Uiso 1 1 calc .
C15 C 0.9210(4) -0.5173(3) 0.8440(4) 0.0335(18) Uani 1 1 d .
O1W O 0.6342(5) -0.8067(4) 0.8883(5) 0.120(3) Uani 1 1 d .
O2W O 0.5052(12) 0.2706(13) 0.7268(15) 0.094(10) Uani 0.33 1 d P
O3W O 0.5072(14) 0.268(3) 0.6719(17) 0.27(4) Uani 0.34 1 d P
O4W O 0.5109(12) 0.3262(19) 0.695(3) 0.24(3) Uani 0.33 1 d P
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'
Br Br -0.2901 2.4595 '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
O12 Cu1 N1B 160.8(3) . .
O12 Cu1 N21B 90.8(3) . .
N1B Cu1 N21B 78.8(2) . .
O12 Cu1 N11B 109.0(3) . .
N1B Cu1 N11B 78.5(2) . .
N21B Cu1 N11B 156.4(2) . .
O12 Cu1 Br2 93.2(2) . .
N1B Cu1 Br2 103.77(19) . .
N21B Cu1 Br2 95.05(18) . .
N11B Cu1 Br2 96.46(18) . .
O13 Cu2 N1A 163.7(2) . 2_646
O13 Cu2 N11A 102.1(2) . 2_646
N1A Cu2 N11A 79.7(2) 2_646 2_646
O13 Cu2 N21A 97.4(2) . 2_646
N1A Cu2 N21A 79.2(2) 2_646 2_646
N11A Cu2 N21A 158.6(2) 2_646 2_646
O13 Cu2 Br1 99.09(17) . .
N1A Cu2 Br1 97.08(18) 2_646 .
N11A Cu2 Br1 91.55(17) 2_646 .
N21A Cu2 Br1 94.00(19) 2_646 .
N31B Cu3 N31A 135.5(2) . .
N31B Cu3 Br3 114.52(19) . .
N31A Cu3 Br3 102.18(18) . .
C5A N1A C1A 121.9(6) . .
C5A N1A Cu2 119.2(5) . 2_666
C1A N1A Cu2 118.7(5) . 2_666
N1A C1A C2A 119.2(6) . .
N1A C1A C11A 113.2(6) . .
C2A C1A C11A 127.6(6) . .
C1A C2A C3A 120.1(7) . .
C4A C3A C2A 118.7(7) . .
C4A C3A C33A 119.9(6) . .
C2A C3A C33A 121.4(6) . .
C3A C4A C5A 119.4(7) . .
N1A C5A C4A 120.5(6) . .
N1A C5A C21A 112.2(6) . .
C4A C5A C21A 127.3(6) . .
C15A N11A C11A 118.7(6) . .
C15A N11A Cu2 126.1(5) . 2_666
C11A N11A Cu2 114.5(5) . 2_666
N11A C11A C12A 119.9(7) . .
N11A C11A C1A 113.6(6) . .
C12A C11A C1A 126.5(7) . .
C13A C12A C11A 120.1(7) . .
C14A C13A C12A 120.1(7) . .
C13A C14A C15A 118.6(7) . .
N11A C15A C14A 122.5(7) . .
C21A N21A C25A 120.3(7) . .
C21A N21A Cu2 114.6(5) . 2_666
C25A N21A Cu2 124.7(5) . 2_666
N21A C21A C22A 122.3(7) . .
N21A C21A C5A 114.7(6) . .
C22A C21A C5A 122.9(7) . .
C21A C22A C23A 117.4(8) . .
C24A C23A C22A 119.9(8) . .
C23A C24A C25A 119.2(8) . .
N21A C25A C24A 120.8(8) . .
C31A N31A C35A 115.7(6) . .
C31A N31A Cu3 123.9(5) . .
C35A N31A Cu3 119.7(5) . .
N31A C31A C32A 123.2(7) . .
C33A C32A C31A 120.8(7) . .
C34A C33A C32A 116.2(7) . .
C34A C33A C3A 120.5(7) . .
C32A C33A C3A 123.2(7) . .
C33A C34A C35A 120.7(7) . .
N31A C35A C34A 123.3(7) . .
C1B N1B C5B 120.3(6) . .
C1B N1B Cu1 120.1(5) . .
C5B N1B Cu1 119.4(5) . .
N1B C1B C2B 121.2(7) . .
N1B C1B C11B 112.5(6) . .
C2B C1B C11B 126.2(7) . .
C1B C2B C3B 119.6(6) . .
C4B C3B C2B 118.2(6) . .
C4B C3B C33B 120.5(6) . .
C2B C3B C33B 121.3(6) . .
C5B C4B C3B 118.6(7) . .
N1B C5B C4B 122.0(7) . .
N1B C5B C21B 112.6(6) . .
C4B C5B C21B 125.4(7) . .
C11B N11B C15B 118.3(7) . .
C11B N11B Cu1 115.0(5) . .
C15B N11B Cu1 126.5(6) . .
N11B C11B C12B 121.5(7) . .
N11B C11B C1B 113.8(7) . .
C12B C11B C1B 124.8(7) . .
C13B C12B C11B 119.2(8) . .
C14B C13B C12B 119.9(9) . .
C13B C14B C15B 119.0(8) . .
N11B C15B C14B 122.0(8) . .
C25B N21B C21B 118.1(7) . .
C25B N21B Cu1 126.2(6) . .
C21B N21B Cu1 115.4(5) . .
N21B C21B C22B 121.5(7) . .
N21B C21B C5B 112.8(6) . .
C22B C21B C5B 125.6(7) . .
C21B C22B C23B 119.2(7) . .
C22B C23B C24B 120.1(8) . .
C25B C24B C23B 117.7(8) . .
N21B C25B C24B 123.4(8) . .
C35B N31B C31B 114.3(6) . .
C35B N31B Cu3 126.6(5) . .
C31B N31B Cu3 119.1(5) . .
N31B C31B C32B 124.4(7) . .
C33B C32B C31B 120.5(7) . .
C32B C33B C34B 115.9(6) . .
C32B C33B C3B 121.8(6) . .
C34B C33B C3B 122.3(6) . .
C35B C34B C33B 118.9(7) . .
N31B C35B C34B 126.0(7) . .
C11 O12 Cu1 128.3(6) . .
C15 O13 Cu2 114.2(5) . .
O12 C11 O11 124.5(9) . .
O12 C11 C12 117.7(9) . .
O11 C11 C12 117.9(9) . .
C13 C12 C11 113.6(8) . .
C14 C13 C12 111.0(7) . .
C13 C14 C15 114.3(7) . .
O14 C15 O13 125.3(7) . .
O14 C15 C14 119.9(8) . .
O13 C15 C14 114.9(7) . .
O2W O2W O3W 171(4) 2_656 .
O2W O2W O4W 120(3) 2_656 .
O3W O2W O4W 63(4) . .
O4W O3W O2W 67(2) . .
O3W O4W O2W 50(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu2 2.6302(13) .
Br3 Cu3 2.4488(15) .
Cu1 O12 1.906(6) .
Cu1 N1B 1.953(6) .
Cu1 N21B 2.044(6) .
Cu1 N11B 2.046(7) .
Cu1 Br2 2.7434(15) .
Cu2 O13 1.907(5) .
Cu2 N1A 1.951(6) 2_646
Cu2 N11A 2.026(6) 2_646
Cu2 N21A 2.044(6) 2_646
Cu3 N31B 1.981(6) .
Cu3 N31A 1.991(6) .
N1A C5A 1.335(8) .
N1A C1A 1.339(9) .
N1A Cu2 1.951(6) 2_666
C1A C2A 1.382(10) .
C1A C11A 1.473(10) .
C2A C3A 1.389(10) .
C3A C4A 1.376(10) .
C3A C33A 1.493(10) .
C4A C5A 1.380(10) .
C5A C21A 1.487(9) .
N11A C15A 1.345(9) .
N11A C11A 1.371(9) .
N11A Cu2 2.026(6) 2_666
C11A C12A 1.379(10) .
C12A C13A 1.362(10) .
C13A C14A 1.367(11) .
C14A C15A 1.368(11) .
N21A C21A 1.331(9) .
N21A C25A 1.338(10) .
N21A Cu2 2.044(6) 2_666
C21A C22A 1.394(11) .
C22A C23A 1.403(11) .
C23A C24A 1.367(12) .
C24A C25A 1.399(11) .
N31A C31A 1.338(9) .
N31A C35A 1.340(9) .
C31A C32A 1.374(10) .
C32A C33A 1.371(10) .
C33A C34A 1.360(10) .
C34A C35A 1.380(10) .
N1B C1B 1.327(9) .
N1B C5B 1.349(9) .
C1B C2B 1.390(9) .
C1B C11B 1.474(10) .
C2B C3B 1.398(9) .
C3B C4B 1.408(10) .
C3B C33B 1.496(9) .
C4B C5B 1.380(9) .
C5B C21B 1.487(10) .
N11B C11B 1.355(9) .
N11B C15B 1.363(9) .
C11B C12B 1.379(11) .
C12B C13B 1.387(11) .
C13B C14B 1.360(12) .
C14B C15B 1.383(12) .
N21B C25B 1.342(10) .
N21B C21B 1.360(9) .
C21B C22B 1.374(10) .
C22B C23B 1.375(11) .
C23B C24B 1.382(12) .
C24B C25B 1.372(12) .
N31B C35B 1.330(9) .
N31B C31B 1.338(9) .
C31B C32B 1.383(10) .
C32B C33B 1.388(10) .
C33B C34B 1.391(10) .
C34B C35B 1.388(10) .
O11 C11 1.258(11) .
O12 C11 1.218(11) .
O13 C15 1.258(9) .
O14 C15 1.234(9) .
C11 C12 1.543(12) .
C12 C13 1.528(11) .
C13 C14 1.511(11) .
C14 C15 1.542(10) .
O2W O2W 1.07(5) 2_656
O2W O3W 1.17(4) .
O2W O4W 1.41(3) .
O3W O4W 1.36(6) .
