#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:35:07 +0300 (Fri, 06 May 2016) $
#$Revision: 182715 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/86/7038630.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_7038630
loop_
_publ_author_name
'Chattopadhyay, Krishna'
'Shaw, Bikash Kumar'
'Saha, Shyamal Kumar'
'Ray, Debashis'
_publ_section_title
;
 Unique trapping of paddlewheel copper(ii) carboxylate by ligand-bound
 {Cu2} fragments for [Cu6] assembly.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6928
_journal_page_last               6938
_journal_paper_doi               10.1039/c6dt00103c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C42 H68 Cu6 N8 O16, 4(Cl O4), H2 O'
_chemical_formula_sum            'C42 H70 Cl4 Cu6 N8 O33'
_chemical_formula_weight         1738.10
_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
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                115.462(4)
_cell_angle_beta                 96.643(5)
_cell_angle_gamma                104.762(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1433(16)
_cell_length_b                   12.7099(19)
_cell_length_c                   14.230(2)
_cell_measurement_reflns_used    19239
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      1.64
_cell_volume                     1547.5(4)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker SMART'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19239
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0464
_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)+(0.0558P)²+2.5617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                4606
_reflns_number_total             5892
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c6dt00103c2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 7038630--7038632.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038630
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.77668(6) 0.23091(5) 0.30931(4) 0.01752(15) Uani 1 1 d . C .
Cu2 Cu 0.80377(5) -0.01919(5) 0.22993(4) 0.01777(15) Uani 1 1 d . C .
Cu3 Cu 0.62237(5) 0.03813(5) 0.06257(4) 0.01768(15) Uani 1 1 d . . .
O1 O 0.7373(3) 0.0930(3) 0.3415(2) 0.0173(6) Uani 1 1 d . . .
C1 C 0.7099(4) 0.0924(4) 0.4308(3) 0.0178(9) Uani 1 1 d . . .
C2 C 0.7098(5) -0.0089(4) 0.4484(4) 0.0201(10) Uani 1 1 d . . .
C3 C 0.6865(5) -0.0046(4) 0.5454(4) 0.0221(10) Uani 1 1 d . . .
H3 H 0.6891 -0.0706 0.5572 0.027 Uiso 1 1 calc R . .
C4 C 0.6601(5) 0.0931(4) 0.6238(4) 0.0244(10) Uani 1 1 d . . .
C5 C 0.6550(5) 0.1892(4) 0.6030(4) 0.0239(10) Uani 1 1 d . . .
H5 H 0.6341 0.2547 0.6535 0.029 Uiso 1 1 calc R . .
C6 C 0.6802(4) 0.1916(4) 0.5089(3) 0.0192(9) Uani 1 1 d . . .
C7 C 0.6383(6) 0.0972(5) 0.7288(4) 0.0342(12) Uani 1 1 d . . .
H7A H 0.5554 0.1186 0.7423 0.050 Uiso 1 1 d . . .
H7B H 0.7188 0.1585 0.7867 0.050 Uiso 1 1 d . . .
H7C H 0.6263 0.0176 0.7240 0.050 Uiso 1 1 d . . .
C8 C 0.6740(5) 0.3003(4) 0.5000(4) 0.0216(10) Uani 1 1 d . . .
H8 H 0.6419 0.3552 0.5517 0.026 Uiso 1 1 calc R . .
N1 N 0.7090(4) 0.3264(3) 0.4272(3) 0.0196(8) Uani 1 1 d . . .
C9 C 0.7041(5) 0.4430(4) 0.4300(4) 0.0241(10) Uani 1 1 d . . .
H9A H 0.7857 0.5121 0.4830 0.029 Uiso 1 1 calc R . .
H9B H 0.6197 0.4583 0.4493 0.029 Uiso 1 1 calc R . .
C10 C 0.7037(5) 0.4296(5) 0.3185(4) 0.0278(11) Uani 1 1 d . . .
H10A H 0.6105 0.3784 0.2702 0.033 Uiso 1 1 calc R . .
H10B H 0.7261 0.5104 0.3223 0.033 Uiso 1 1 calc R . .
N2 N 0.8088(4) 0.3723(3) 0.2761(3) 0.0212(8) Uani 1 1 d . . .
H2 H 0.7843 0.3396 0.2032 0.025 Uiso 1 1 calc R . .
C11 C 0.9569(5) 0.4588(4) 0.3166(4) 0.0292(11) Uani 1 1 d . B .
H11A H 1.0192 0.4114 0.2939 0.035 Uiso 1 1 calc R . .
H11B H 0.9817 0.5019 0.3948 0.035 Uiso 1 1 calc R . .
C12 C 0.9802(6) 0.5540(5) 0.2763(4) 0.0311(11) Uani 1 1 d D . .
H12A H 0.9084 0.5927 0.2885 0.037 Uiso 1 1 calc R A 1
H12B H 1.0716 0.6181 0.3161 0.037 Uiso 1 1 calc R A 1
O2A O 0.9736(8) 0.4949(6) 0.1633(5) 0.0324(16) Uiso 0.50 1 d PD B 1
H2A H 1.0349 0.4629 0.1533 0.049 Uiso 0.50 1 calc PR B 1
O2B O 0.8987(9) 0.5043(7) 0.1687(6) 0.048(2) Uiso 0.50 1 d PD B 2
H2B H 0.9207 0.4464 0.1281 0.072 Uiso 0.50 1 calc PR B 2
C13 C 0.7362(5) -0.1180(4) 0.3741(4) 0.0241(10) Uani 1 1 d . C .
H13 H 0.7272 -0.1817 0.3914 0.029 Uiso 1 1 calc R . .
N3 N 0.7710(4) -0.1336(4) 0.2863(3) 0.0274(9) Uani 1 1 d . . .
C14A C 0.7601(16) -0.2643(14) 0.2047(12) 0.015(3) Uiso 0.30 1 d PD C 1
H14A H 0.7773 -0.3123 0.2394 0.019 Uiso 0.30 1 calc PR C 1
H14B H 0.6694 -0.3086 0.1518 0.019 Uiso 0.30 1 calc PR C 1
C14B C 0.8209(9) -0.2357(7) 0.2274(5) 0.0256(16) Uiso 0.70 1 d PD C 2
H14C H 0.7735 -0.3075 0.2346 0.031 Uiso 0.70 1 calc PR C 2
H14D H 0.9217 -0.2116 0.2558 0.031 Uiso 0.70 1 calc PR C 2
C15A C 0.8789(15) -0.2312(13) 0.1555(12) 0.023(3) Uiso 0.30 1 d PD C 1
H15A H 0.8839 -0.3062 0.0983 0.028 Uiso 0.30 1 calc PR C 1
H15B H 0.9681 -0.1896 0.2100 0.028 Uiso 0.30 1 calc PR C 1
C15B C 0.7878(8) -0.2659(6) 0.1104(6) 0.0333(17) Uiso 0.70 1 d PD C 2
H15C H 0.8277 -0.3274 0.0690 0.040 Uiso 0.70 1 calc PR C 2
H15D H 0.6866 -0.2978 0.0796 0.040 Uiso 0.70 1 calc PR C 2
N4 N 0.8537(5) -0.1457(4) 0.1099(4) 0.0363(11) Uani 1 1 d D . .
H4 H 0.7846 -0.1869 0.0471 0.044 Uiso 1 1 calc R C 1
C16 C 0.9921(5) -0.1094(5) 0.0945(4) 0.0394(13) Uani 1 1 d . C .
H16A H 1.0601 -0.0976 0.1551 0.047 Uiso 1 1 calc R . .
H16B H 1.0107 -0.0297 0.0962 0.047 Uiso 1 1 calc R . .
C17 C 1.0181(6) -0.1979(5) -0.0084(4) 0.0341(12) Uani 1 1 d . . .
H17A H 1.1191 -0.1801 0.0015 0.041 Uiso 1 1 calc R C .
H17B H 0.9769 -0.2817 -0.0201 0.041 Uiso 1 1 calc R . .
O3 O 0.9625(4) -0.1930(3) -0.1032(3) 0.0382(9) Uani 1 1 d . C .
H3O H 0.8764 -0.2119 -0.1145 0.057 Uiso 1 1 calc R . .
O4 O 0.8144(3) 0.1072(3) 0.1849(2) 0.0162(6) Uani 1 1 d . . .
H4O H 0.9018 0.1364 0.1666 0.024 Uiso 1 1 calc R C .
O5 O 0.5583(3) -0.1172(3) 0.0720(2) 0.0240(7) Uani 1 1 d . . .
O6 O 0.3465(3) -0.1843(3) -0.0403(2) 0.0233(7) Uani 1 1 d . . .
C37 C 0.4378(5) -0.1969(4) 0.0184(4) 0.0212(10) Uani 1 1 d . C .
C38 C 0.3992(5) -0.3179(5) 0.0210(4) 0.0324(12) Uani 1 1 d . . .
H38A H 0.4493 -0.3054 0.0885 0.039 Uiso 1 1 calc R C .
H38B H 0.4242 -0.3771 -0.0369 0.039 Uiso 1 1 calc R . .
H38C H 0.2995 -0.3483 0.0130 0.039 Uiso 1 1 calc R . .
O7 O 0.5294(3) 0.1170(3) 0.1752(2) 0.0207(7) Uani 1 1 d . . .
O8 O 0.3160(3) 0.0494(3) 0.0657(2) 0.0233(7) Uani 1 1 d . . .
C35 C 0.4020(5) 0.1109(4) 0.1581(4) 0.0210(10) Uani 1 1 d . C .
C36 C 0.3482(5) 0.1794(4) 0.2511(4) 0.0232(10) Uani 1 1 d . . .
H36A H 0.4028 0.1890 0.3159 0.028 Uiso 1 1 calc R C .
H36B H 0.2510 0.1337 0.2390 0.028 Uiso 1 1 calc R . .
H36C H 0.3562 0.2596 0.2584 0.028 Uiso 1 1 calc R . .
Cl1 Cl 1.08836(11) 0.21104(10) 0.43606(9) 0.0213(2) Uani 1 1 d . . .
O9 O 1.0271(4) 0.2916(3) 0.4135(3) 0.0371(9) Uani 1 1 d . . .
O10 O 1.0522(3) 0.0955(3) 0.3380(3) 0.0285(8) Uani 1 1 d . . .
O11 O 1.0318(4) 0.1884(4) 0.5158(3) 0.0418(10) Uani 1 1 d . . .
O12 O 1.2395(3) 0.2682(3) 0.4737(3) 0.0262(7) Uani 1 1 d . . .
Cl2 Cl 0.36211(16) 0.47141(12) 0.19413(12) 0.0422(3) Uani 1 1 d D . .
O15A O 0.3887(15) 0.4937(13) 0.3030(7) 0.080(4) Uiso 0.40 1 d PD D 1
O15B O 0.2636(8) 0.4487(8) 0.2525(6) 0.067(2) Uiso 0.60 1 d PD D 2
O16A O 0.2587(7) 0.5076(7) 0.1469(6) 0.073(2) Uiso 0.70 1 d PD D 1
O16B O 0.361(2) 0.5401(15) 0.1387(13) 0.078(5) Uiso 0.30 1 d PD D 2
O14 O 0.3582(6) 0.3503(4) 0.1241(3) 0.0674(14) Uani 1 1 d D D .
O13A O 0.4902(7) 0.5464(7) 0.1922(7) 0.051(2) Uiso 0.50 1 d PD D 1
O13B O 0.4783(9) 0.5561(9) 0.2875(7) 0.078(3) Uiso 0.50 1 d PD D 2
O1W O 0.0810(12) 0.5291(14) 0.0474(10) 0.107(5) Uani 0.50 1 d P . 2
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
N1 Cu1 O1 91.96(13) . .
N1 Cu1 O4 169.01(14) . .
O1 Cu1 O4 79.81(12) . .
N1 Cu1 N2 86.62(15) . .
O1 Cu1 N2 177.63(13) . .
O4 Cu1 N2 101.36(13) . .
N1 Cu1 Cu2 132.10(11) . .
O1 Cu1 Cu2 40.15(8) . .
O4 Cu1 Cu2 40.29(8) . .
N2 Cu1 Cu2 141.27(11) . .
N3 Cu2 O1 91.24(14) . .
N3 Cu2 O4 170.48(14) . .
O1 Cu2 O4 79.95(11) . .
N3 Cu2 N4 86.65(16) . .
O1 Cu2 N4 174.67(16) . .
O4 Cu2 N4 101.82(14) . .
N3 Cu2 Cu1 131.32(12) . .
O1 Cu2 Cu1 40.26(8) . .
O4 Cu2 Cu1 40.32(8) . .
N4 Cu2 Cu1 142.03(12) . .
O8 Cu3 O6 91.50(13) 2_655 2_655
O8 Cu3 O7 170.45(12) 2_655 .
O6 Cu3 O7 87.25(12) 2_655 .
O8 Cu3 O5 89.36(13) 2_655 .
O6 Cu3 O5 170.57(13) 2_655 .
O7 Cu3 O5 90.36(13) . .
O8 Cu3 O4 99.83(11) 2_655 .
O6 Cu3 O4 97.59(12) 2_655 .
O7 Cu3 O4 89.73(11) . .
O5 Cu3 O4 91.52(12) . .
O8 Cu3 Cu3 87.47(9) 2_655 2_655
O6 Cu3 Cu3 84.36(9) 2_655 2_655
O7 Cu3 Cu3 82.98(9) . 2_655
O5 Cu3 Cu3 86.30(9) . 2_655
O4 Cu3 Cu3 172.37(8) . 2_655
C1 O1 Cu2 130.0(3) . .
C1 O1 Cu1 128.2(3) . .
Cu2 O1 Cu1 99.58(12) . .
O1 C1 C6 121.1(4) . .
O1 C1 C2 120.2(4) . .
C6 C1 C2 118.7(4) . .
C3 C2 C1 118.9(4) . .
C3 C2 C13 116.5(4) . .
C1 C2 C13 124.6(4) . .
C4 C3 C2 123.1(4) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C4 C5 117.0(4) . .
C3 C4 C7 122.3(4) . .
C5 C4 C7 120.7(4) . .
C4 C5 C6 122.6(4) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C1 119.6(4) . .
C5 C6 C8 116.0(4) . .
C1 C6 C8 124.4(4) . .
C4 C7 H7A 109.4(4) . .
C4 C7 H7B 109.6(4) . .
H7A C7 H7B 109.3(5) . .
C4 C7 H7C 109.6(4) . .
H7A C7 H7C 109.4(5) . .
H7B C7 H7C 109.6(5) . .
N1 C8 C6 125.5(4) . .
N1 C8 H8 117.3 . .
C6 C8 H8 117.3 . .
C8 N1 C9 120.3(4) . .
C8 N1 Cu1 127.1(3) . .
C9 N1 Cu1 112.6(3) . .
N1 C9 C10 107.9(3) . .
N1 C9 H9A 110.1 . .
C10 C9 H9A 110.1 . .
N1 C9 H9B 110.1 . .
C10 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
N2 C10 C9 110.2(4) . .
N2 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
N2 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C10 N2 C11 115.0(4) . .
C10 N2 Cu1 103.7(3) . .
C11 N2 Cu1 114.8(3) . .
C10 N2 H2 107.6 . .
C11 N2 H2 107.6 . .
Cu1 N2 H2 107.6 . .
N2 C11 C12 112.8(4) . .
N2 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
N2 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
O2B C12 O2A 32.7(4) . .
O2B C12 C11 112.6(5) . .
O2A C12 C11 110.1(5) . .
O2B C12 H12A 78.7 . .
O2A C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
O2B C12 H12B 131.5 . .
O2A C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.2 . .
C12 O2A H2A 109.5 . .
C12 O2B H2B 109.5 . .
N3 C13 C2 125.3(4) . .
N3 C13 H13 117.4 . .
C2 C13 H13 117.4 . .
C13 N3 C14B 120.9(4) . .
C13 N3 C14A 118.2(6) . .
C14B N3 C14A 22.9(5) . .
C13 N3 Cu2 127.7(3) . .
C14B N3 Cu2 110.2(3) . .
C14A N3 Cu2 113.0(5) . .
C15A C14A N3 99.1(10) . .
C15A C14A H14A 112.0 . .
N3 C14A H14A 112.0 . .
C15A C14A H14B 112.0 . .
N3 C14A H14B 112.0 . .
H14A C14A H14B 109.6 . .
N3 C14B C15B 107.4(5) . .
N3 C14B H14C 110.2 . .
C15B C14B H14C 110.2 . .
N3 C14B H14D 110.2 . .
C15B C14B H14D 110.2 . .
H14C C14B H14D 108.5 . .
C14A C15A N4 110.3(9) . .
C14A C15A H15A 109.6 . .
N4 C15A H15A 109.6 . .
C14A C15A H15B 109.6 . .
N4 C15A H15B 109.6 . .
H15A C15A H15B 108.1 . .
N4 C15B C14B 105.8(5) . .
N4 C15B H15C 110.6 . .
C14B C15B H15C 110.6 . .
N4 C15B H15D 110.6 . .
C14B C15B H15D 110.6 . .
H15C C15B H15D 108.7 . .
C16 N4 C15B 123.2(5) . .
C16 N4 C15A 96.6(6) . .
C15B N4 C15A 35.7(6) . .
C16 N4 Cu2 117.7(3) . .
C15B N4 Cu2 105.0(3) . .
C15A N4 Cu2 102.6(6) . .
C16 N4 H4 112.7 . .
C15B N4 H4 79.7 . .
C15A N4 H4 112.7 . .
Cu2 N4 H4 112.7 . .
N4 C16 C17 116.5(5) . .
N4 C16 H16A 108.2 . .
C17 C16 H16A 108.2 . .
N4 C16 H16B 108.2 . .
C17 C16 H16B 108.2 . .
H16A C16 H16B 107.3 . .
O3 C17 C16 115.0(4) . .
O3 C17 H17A 108.5 . .
C16 C17 H17A 108.5 . .
O3 C17 H17B 108.5 . .
C16 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C17 O3 H3O 109.5 . .
Cu2 O4 Cu1 99.40(12) . .
Cu2 O4 Cu3 105.95(13) . .
Cu1 O4 Cu3 101.76(12) . .
Cu2 O4 H4O 115.8 . .
Cu1 O4 H4O 115.8 . .
Cu3 O4 H4O 115.8 . .
C37 O5 Cu3 120.8(3) . .
C37 O6 Cu3 123.7(3) . 2_655
O5 C37 O6 124.8(4) . .
O5 C37 C38 118.6(4) . .
O6 C37 C38 116.6(4) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C35 O7 Cu3 125.0(3) . .
C35 O8 Cu3 120.8(3) . 2_655
O7 C35 O8 123.7(4) . .
O7 C35 C36 118.8(4) . .
O8 C35 C36 117.5(4) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O11 Cl1 O12 110.4(2) . .
O11 Cl1 O10 109.6(2) . .
O12 Cl1 O10 109.43(19) . .
O11 Cl1 O9 109.1(2) . .
O12 Cl1 O9 109.8(2) . .
O10 Cl1 O9 108.6(2) . .
O16B Cl2 O13A 59.6(8) . .
O16B Cl2 O14 110.8(8) . .
O13A Cl2 O14 102.5(4) . .
O16B Cl2 O15B 125.9(8) . .
O13A Cl2 O15B 149.4(5) . .
O14 Cl2 O15B 102.1(4) . .
O16B Cl2 O15A 138.1(9) . .
O13A Cl2 O15A 102.8(7) . .
O14 Cl2 O15A 110.1(6) . .
O15B Cl2 O15A 51.2(6) . .
O16B Cl2 O13B 101.5(9) . .
O13A Cl2 O13B 55.6(5) . .
O14 Cl2 O13B 121.7(5) . .
O15B Cl2 O13B 95.7(6) . .
O15A Cl2 O13B 47.5(6) . .
O16B Cl2 O16A 43.2(7) . .
O13A Cl2 O16A 101.9(4) . .
O14 Cl2 O16A 112.1(4) . .
O15B Cl2 O16A 85.2(5) . .
O15A Cl2 O16A 124.1(6) . .
O13B Cl2 O16A 124.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.924(4) .
Cu1 O1 1.954(3) .
Cu1 O4 1.955(3) .
Cu1 N2 2.007(3) .
Cu1 Cu2 2.9809(8) .
Cu2 N3 1.921(4) .
Cu2 O1 1.949(3) .
Cu2 O4 1.954(3) .
Cu2 N4 2.004(4) .
Cu3 O8 1.958(3) 2_655
Cu3 O6 1.969(3) 2_655
Cu3 O7 1.978(3) .
Cu3 O5 1.983(3) .
Cu3 O4 2.150(3) .
Cu3 Cu3 2.5574(11) 2_655
O1 C1 1.334(5) .
C1 C6 1.407(6) .
C1 C2 1.414(6) .
C2 C3 1.408(6) .
C2 C13 1.451(6) .
C3 C4 1.380(6) .
C3 H3 0.9300 .
C4 C5 1.387(6) .
C4 C7 1.515(6) .
C5 C6 1.404(6) .
C5 H5 0.9300 .
C6 C8 1.456(6) .
C7 H7A 0.963(5) .
C7 H7B 0.960(6) .
C7 H7C 0.959(5) .
C8 N1 1.276(6) .
C8 H8 0.9300 .
N1 C9 1.479(5) .
C9 C10 1.520(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.483(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
N2 C11 1.486(6) .
N2 H2 0.9100 .
C11 C12 1.527(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O2B 1.427(8) .
C12 O2A 1.438(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
O2A H2A 0.8200 .
O2B H2B 0.8200 .
C13 N3 1.283(6) .
C13 H13 0.9300 .
N3 C14B 1.462(8) .
N3 C14A 1.529(15) .
C14A C15A 1.520(11) .
C14A H14A 0.9700 .
C14A H14B 0.9700 .
C14B C15B 1.514(8) .
C14B H14C 0.9700 .
C14B H14D 0.9700 .
C15A N4 1.541(10) .
C15A H15A 0.9700 .
C15A H15B 0.9700 .
C15B N4 1.506(7) .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
N4 C16 1.436(6) .
N4 H4 0.9100 .
C16 C17 1.518(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O3 1.434(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
O3 H3O 0.8200 .
O4 H4O 0.9800 .
O5 C37 1.261(5) .
O6 C37 1.263(5) .
O6 Cu3 1.969(3) 2_655
C37 C38 1.505(6) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
O7 C35 1.263(5) .
O8 C35 1.266(5) .
O8 Cu3 1.958(3) 2_655
C35 C36 1.493(6) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
Cl1 O11 1.430(4) .
Cl1 O12 1.439(3) .
Cl1 O10 1.443(3) .
Cl1 O9 1.449(3) .
Cl2 O16B 1.408(8) .
Cl2 O13A 1.413(6) .
Cl2 O14 1.416(4) .
Cl2 O15B 1.422(6) .
Cl2 O15A 1.429(7) .
Cl2 O13B 1.440(7) .
Cl2 O16A 1.453(6) .
O1W O1W 1.76(2) 2_565
