#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179278 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319819.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_4319819
loop_
_publ_author_name
'Javier Tercero'
'Carmen Diaz'
'Mohamed Salah El Fallah'
'Joan Ribas'
'Xavier Solans'
'Miguel Angel Maestro'
'José Mahía'
_publ_section_title
;
 Synthesis, Characterization, and Magnetic Properties of Self-assembled
 Compounds Based on Discrete Homotrinuclear Complexes of Cu(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3077
_journal_page_last               3083
_journal_paper_doi               10.1021/ic001028e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C19 H42 Cl2 Cu3 N6 O17'
_chemical_formula_sum            'C19 H42 Cl2 Cu3 N6 O17'
_chemical_formula_weight         888.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2859(4)
_cell_length_b                   12.82860(10)
_cell_length_c                   12.6456(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3453.11(9)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18739
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+2.7928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                6211
_reflns_number_total             7535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001028e_3.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319819
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.15672(3) 0.16072(4) 0.27215(5) 0.03997(13) Uani 1 1 d . . .
Cu2 Cu 1.04057(3) 0.25585(4) 0.61885(5) 0.04241(14) Uani 1 1 d . . .
Cu3 Cu 0.90726(3) 0.32183(4) 0.95332(5) 0.03883(13) Uani 1 1 d . . .
Cl1 Cl 1.14735(7) 0.42381(11) 0.78237(13) 0.0614(3) Uani 1 1 d . . .
Cl2 Cl 0.87333(8) 0.16516(12) 0.51644(15) 0.0710(4) Uani 1 1 d . . .
O1 O 1.09382(16) 0.2634(3) 0.3184(3) 0.0439(8) Uani 1 1 d . . .
O2 O 1.15341(15) 0.1127(2) 0.4216(3) 0.0434(8) Uani 1 1 d . . .
O3 O 1.10068(16) 0.1496(3) 0.5699(3) 0.0451(8) Uani 1 1 d . . .
O4 O 1.04883(18) 0.5288(3) 0.5491(3) 0.0566(9) Uani 1 1 d . . .
H4A H 1.0664 0.5579 0.4995 0.085 Uiso 1 1 calc R . .
O5 O 1.03307(17) 0.1976(3) 0.7638(3) 0.0557(10) Uani 1 1 d . . .
O6 O 0.92038(15) 0.3902(2) 0.8157(3) 0.0425(8) Uani 1 1 d . . .
O7 O 0.98174(18) 0.2373(3) 0.9124(3) 0.0590(10) Uani 1 1 d . . .
O8 O 1.1997(7) 0.4945(14) 0.7586(11) 0.105(6) Uani 0.454(18) 1 d P A 1
O9 O 1.0946(7) 0.476(2) 0.799(3) 0.25(2) Uani 0.454(18) 1 d P A 1
O8' O 1.1461(13) 0.5291(8) 0.7948(13) 0.165(10) Uani 0.546(18) 1 d P A 2
O9' O 1.1020(7) 0.3756(13) 0.8550(8) 0.114(6) Uani 0.546(18) 1 d P A 2
O10 O 1.1936(4) 0.3665(6) 0.8329(7) 0.158(3) Uani 1 1 d . A .
O11 O 1.1364(2) 0.3771(5) 0.6805(4) 0.0848(15) Uani 1 1 d . A .
O12 O 0.8523(4) 0.2187(7) 0.6094(9) 0.180(4) Uani 1 1 d . . .
O13 O 0.9282(3) 0.1158(6) 0.5459(7) 0.144(3) Uani 1 1 d . . .
O14 O 0.8267(4) 0.0979(6) 0.4904(7) 0.162(3) Uani 1 1 d . . .
O15 O 0.8871(4) 0.2390(6) 0.4421(7) 0.159(4) Uani 1 1 d . . .
N1 N 1.23434(19) 0.0748(3) 0.2415(3) 0.0415(9) Uani 1 1 d . . .
N2 N 1.17300(19) 0.2361(3) 0.1340(4) 0.0470(10) Uani 1 1 d . . .
N3 N 1.04524(16) 0.3085(3) 0.4761(3) 0.0327(8) Uani 1 1 d . . .
N4 N 0.98101(17) 0.3595(3) 0.6666(3) 0.0360(8) Uani 1 1 d . . .
N5 N 0.81743(19) 0.3700(4) 0.9611(4) 0.0542(11) Uani 1 1 d . . .
N6 N 0.8905(2) 0.2334(3) 1.0820(4) 0.0499(11) Uani 1 1 d . . .
C1 C 1.2449(3) 0.0882(4) 0.1265(4) 0.0470(11) Uani 1 1 d . . .
H1A H 1.2153 0.0460 0.0870 0.056 Uiso 1 1 calc R . .
H1B H 1.2871 0.0662 0.1081 0.056 Uiso 1 1 calc R . .
C2 C 1.2362(2) 0.2019(4) 0.0993(4) 0.0502(12) Uani 1 1 d . . .
H2A H 1.2681 0.2433 0.1343 0.060 Uiso 1 1 calc R . .
H2B H 1.2405 0.2117 0.0236 0.060 Uiso 1 1 calc R . .
C3 C 1.2880(3) 0.1136(5) 0.3055(5) 0.0677(17) Uani 1 1 d . . .
H3A H 1.3260 0.0803 0.2824 0.102 Uiso 1 1 calc R . .
H3B H 1.2809 0.0980 0.3787 0.102 Uiso 1 1 calc R . .
H3C H 1.2918 0.1877 0.2966 0.102 Uiso 1 1 calc R . .
C4 C 1.2256(3) -0.0374(4) 0.2669(6) 0.0689(17) Uani 1 1 d . . .
H4B H 1.2645 -0.0738 0.2565 0.103 Uiso 1 1 calc R . .
H4C H 1.1940 -0.0663 0.2214 0.103 Uiso 1 1 calc R . .
H4D H 1.2126 -0.0444 0.3392 0.103 Uiso 1 1 calc R . .
C5 C 1.1245(3) 0.2035(7) 0.0537(6) 0.085(2) Uani 1 1 d . . .
H5A H 1.1365 0.2289 -0.0149 0.127 Uiso 1 1 calc R . .
H5B H 1.0844 0.2321 0.0728 0.127 Uiso 1 1 calc R . .
H5C H 1.1218 0.1288 0.0519 0.127 Uiso 1 1 calc R . .
C6 C 1.1737(4) 0.3515(5) 0.1473(6) 0.081(2) Uani 1 1 d . . .
H6A H 1.1834 0.3839 0.0809 0.122 Uiso 1 1 calc R . .
H6B H 1.2049 0.3703 0.1987 0.122 Uiso 1 1 calc R . .
H6C H 1.1331 0.3746 0.1710 0.122 Uiso 1 1 calc R . .
C7 C 1.0817(2) 0.2525(3) 0.4164(4) 0.0330(9) Uani 1 1 d . . .
C8 C 1.1145(2) 0.1635(3) 0.4740(4) 0.0375(10) Uani 1 1 d . . .
C9 C 1.0094(2) 0.3964(3) 0.4317(4) 0.0376(10) Uani 1 1 d . . .
H9A H 0.9705 0.3702 0.4018 0.045 Uiso 1 1 calc R . .
H9B H 1.0335 0.4278 0.3749 0.045 Uiso 1 1 calc R . .
C10 C 0.9945(2) 0.4779(3) 0.5122(4) 0.0423(11) Uani 1 1 d . . .
H10A H 0.9704 0.5313 0.4744 0.051 Uiso 1 1 calc R . .
C11 C 0.9531(2) 0.4445(4) 0.6047(4) 0.0431(11) Uani 1 1 d . . .
H11A H 0.9462 0.5039 0.6507 0.052 Uiso 1 1 calc R . .
H11B H 0.9126 0.4222 0.5778 0.052 Uiso 1 1 calc R . .
C12 C 0.96223(19) 0.3415(3) 0.7610(4) 0.0370(10) Uani 1 1 d . . .
C13 C 0.9954(2) 0.2522(4) 0.8172(4) 0.0445(12) Uani 1 1 d . . .
C14 C 0.7956(4) 0.3356(9) 1.0658(7) 0.124(4) Uani 1 1 d . . .
H14A H 0.8007 0.3933 1.1146 0.149 Uiso 1 1 calc R . .
H14B H 0.7509 0.3213 1.0609 0.149 Uiso 1 1 calc R . .
C15 C 0.8229(4) 0.2535(8) 1.1074(9) 0.134(5) Uani 1 1 d . . .
H15A H 0.7991 0.1925 1.0860 0.161 Uiso 1 1 calc R . .
H15B H 0.8192 0.2590 1.1836 0.161 Uiso 1 1 calc R . .
C16 C 0.8111(3) 0.4855(5) 0.9526(7) 0.078(2) Uani 1 1 d . . .
H16A H 0.7675 0.5037 0.9469 0.117 Uiso 1 1 calc R . .
H16B H 0.8332 0.5095 0.8910 0.117 Uiso 1 1 calc R . .
H16C H 0.8287 0.5177 1.0144 0.117 Uiso 1 1 calc R . .
C17 C 0.7830(3) 0.3218(6) 0.8742(7) 0.088(2) Uani 1 1 d . . .
H17A H 0.7399 0.3437 0.8765 0.132 Uiso 1 1 calc R . .
H17B H 0.7851 0.2473 0.8809 0.132 Uiso 1 1 calc R . .
H17C H 0.8014 0.3426 0.8082 0.132 Uiso 1 1 calc R . .
C18 C 0.8972(4) 0.1196(5) 1.0603(7) 0.089(2) Uani 1 1 d . . .
H18A H 0.8719 0.0810 1.1093 0.134 Uiso 1 1 calc R . .
H18B H 0.9405 0.0997 1.0681 0.134 Uiso 1 1 calc R . .
H18C H 0.8836 0.1051 0.9894 0.134 Uiso 1 1 calc R . .
C19 C 0.9323(5) 0.2598(6) 1.1693(6) 0.097(3) Uani 1 1 d . . .
H19A H 0.9222 0.2172 1.2295 0.145 Uiso 1 1 calc R . .
H19B H 0.9270 0.3319 1.1874 0.145 Uiso 1 1 calc R . .
H19C H 0.9750 0.2475 1.1487 0.145 Uiso 1 1 calc R . .
O1S O 1.0808(2) 0.0461(4) 0.2233(4) 0.0822(14) Uani 1 1 d . . .
H1SA H 1.0452 0.0449 0.2638 0.123 Uiso 1 1 d R . .
H1SB H 1.0869 -0.0113 0.1869 0.123 Uiso 1 1 d R . .
O2S O 0.9752(4) 0.0160(5) 0.3370(8) 0.185(5) Uani 1 1 d . . .
H2SA H 1.0072 -0.0233 0.3658 0.277 Uiso 1 1 d R . .
H2SB H 0.9605 0.0550 0.3845 0.277 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'
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'
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
_geom_angle_publ_flag
O1 Cu1 O2 84.31(13) . . ?
O1 Cu1 N1 167.80(16) . . ?
O2 Cu1 N1 92.42(14) . . ?
O1 Cu1 N2 93.05(15) . . ?
O2 Cu1 N2 166.64(17) . . ?
N1 Cu1 N2 87.43(16) . . ?
O1 Cu1 O1S 91.73(16) . . ?
O2 Cu1 O1S 91.89(17) . . ?
N1 Cu1 O1S 100.14(17) . . ?
N2 Cu1 O1S 101.29(19) . . ?
N3 Cu2 N4 94.88(15) . . ?
N3 Cu2 O3 85.12(14) . . ?
N4 Cu2 O3 179.55(17) . . ?
N3 Cu2 O5 177.64(17) . . ?
N4 Cu2 O5 85.30(14) . . ?
O3 Cu2 O5 94.69(13) . . ?
O6 Cu3 O7 84.22(14) . . ?
O6 Cu3 N5 92.37(17) . . ?
O7 Cu3 N5 159.6(2) . . ?
O6 Cu3 N6 171.69(17) . . ?
O7 Cu3 N6 92.52(16) . . ?
N5 Cu3 N6 88.0(2) . . ?
O9 Cl1 O8' 57.7(12) . . ?
O9 Cl1 O10 143.0(19) . . ?
O8' Cl1 O10 119.2(10) . . ?
O9 Cl1 O11 102.3(12) . . ?
O8' Cl1 O11 120.9(7) . . ?
O10 Cl1 O11 107.8(4) . . ?
O9 Cl1 O8 111.4(14) . . ?
O8' Cl1 O8 54.8(9) . . ?
O10 Cl1 O8 83.2(8) . . ?
O11 Cl1 O8 101.3(7) . . ?
O9 Cl1 O9' 63.6(17) . . ?
O8' Cl1 O9' 109.5(10) . . ?
O10 Cl1 O9' 87.5(8) . . ?
O11 Cl1 O9' 106.2(6) . . ?
O8 Cl1 O9' 152.5(8) . . ?
O14 Cl2 O15 115.5(5) . . ?
O14 Cl2 O13 113.1(5) . . ?
O15 Cl2 O13 108.9(5) . . ?
O14 Cl2 O12 106.0(5) . . ?
O15 Cl2 O12 107.4(6) . . ?
O13 Cl2 O12 105.3(6) . . ?
C7 O1 Cu1 110.7(3) . . ?
C8 O2 Cu1 111.5(3) . . ?
C8 O3 Cu2 110.8(3) . . ?
C13 O5 Cu2 109.7(3) . . ?
C12 O6 Cu3 110.9(3) . . ?
C13 O7 Cu3 110.6(3) . . ?
C1 N1 C3 112.2(4) . . ?
C1 N1 C4 110.1(4) . . ?
C3 N1 C4 107.7(5) . . ?
C1 N1 Cu1 104.4(3) . . ?
C3 N1 Cu1 109.9(3) . . ?
C4 N1 Cu1 112.6(3) . . ?
C2 N2 C6 108.6(4) . . ?
C2 N2 C5 109.9(5) . . ?
C6 N2 C5 111.0(5) . . ?
C2 N2 Cu1 105.6(3) . . ?
C6 N2 Cu1 112.2(4) . . ?
C5 N2 Cu1 109.4(4) . . ?
C7 N3 C9 120.7(4) . . ?
C7 N3 Cu2 112.4(3) . . ?
C9 N3 Cu2 126.7(3) . . ?
C12 N4 C11 120.4(4) . . ?
C12 N4 Cu2 111.8(3) . . ?
C11 N4 Cu2 127.6(3) . . ?
C17 N5 C14 113.1(6) . . ?
C17 N5 C16 108.8(5) . . ?
C14 N5 C16 109.5(7) . . ?
C17 N5 Cu3 108.1(4) . . ?
C14 N5 Cu3 104.6(4) . . ?
C16 N5 Cu3 112.8(4) . . ?
C19 N6 C18 108.0(6) . . ?
C19 N6 C15 112.5(7) . . ?
C18 N6 C15 107.4(6) . . ?
C19 N6 Cu3 111.9(4) . . ?
C18 N6 Cu3 112.7(4) . . ?
C15 N6 Cu3 104.2(4) . . ?
N1 C1 C2 108.5(4) . . ?
N2 C2 C1 109.3(4) . . ?
O1 C7 N3 128.8(4) . . ?
O1 C7 C8 117.0(4) . . ?
N3 C7 C8 114.2(4) . . ?
O2 C8 O3 126.3(4) . . ?
O2 C8 C7 116.3(4) . . ?
O3 C8 C7 117.4(4) . . ?
N3 C9 C10 112.8(4) . . ?
O4 C10 C9 112.0(4) . . ?
O4 C10 C11 110.5(4) . . ?
C9 C10 C11 116.7(4) . . ?
N4 C11 C10 112.6(4) . . ?
N4 C12 O6 128.9(4) . . ?
N4 C12 C13 115.3(4) . . ?
O6 C12 C13 115.7(4) . . ?
O7 C13 O5 125.3(5) . . ?
O7 C13 C12 117.1(4) . . ?
O5 C13 C12 117.5(4) . . ?
C15 C14 N5 117.4(7) . . ?
C14 C15 N6 118.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.967(3) . ?
Cu1 O2 1.989(3) . ?
Cu1 N1 2.024(4) . ?
Cu1 N2 2.027(4) . ?
Cu1 O1S 2.270(4) . ?
Cu2 N3 1.930(4) . ?
Cu2 N4 1.934(4) . ?
Cu2 O3 1.969(3) . ?
Cu2 O5 1.986(4) . ?
Cu3 O6 1.969(3) . ?
Cu3 O7 1.989(4) . ?
Cu3 N5 2.012(4) . ?
Cu3 N6 2.015(4) . ?
Cl1 O9 1.323(15) . ?
Cl1 O8' 1.360(10) . ?
Cl1 O10 1.385(7) . ?
Cl1 O11 1.440(5) . ?
Cl1 O8 1.468(11) . ?
Cl1 O9' 1.469(10) . ?
Cl2 O14 1.356(6) . ?
Cl2 O15 1.366(6) . ?
Cl2 O13 1.380(7) . ?
Cl2 O12 1.433(9) . ?
O1 C7 1.273(5) . ?
O2 C8 1.245(5) . ?
O3 C8 1.261(6) . ?
O4 C10 1.408(6) . ?
O5 C13 1.261(6) . ?
O6 C12 1.290(5) . ?
O7 C13 1.252(6) . ?
N1 C1 1.482(7) . ?
N1 C3 1.486(7) . ?
N1 C4 1.486(6) . ?
N2 C2 1.481(6) . ?
N2 C6 1.491(8) . ?
N2 C5 1.507(8) . ?
N3 C7 1.299(5) . ?
N3 C9 1.471(5) . ?
N4 C12 1.280(6) . ?
N4 C11 1.467(6) . ?
N5 C17 1.458(9) . ?
N5 C14 1.471(9) . ?
N5 C16 1.492(8) . ?
N6 C19 1.457(9) . ?
N6 C18 1.491(8) . ?
N6 C15 1.498(8) . ?
C1 C2 1.509(7) . ?
C7 C8 1.523(6) . ?
C9 C10 1.494(6) . ?
C10 C11 1.525(7) . ?
C12 C13 1.522(6) . ?
C14 C15 1.313(11) . ?
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
O4 H4A O6 0.82 2.43 3.197(5) 155.1 2_764
O4 H4A N5 0.82 2.68 3.321(6) 135.7 2_764
O1S H1SA O2S 0.92 1.79 2.697(7) 168.8 .
O1S H1SB O13 0.88 2.25 3.062(9) 153.1 2_754
O2S H2SB O13 0.84 2.29 3.101(11) 161.7 .
O2S H2SB Cl2 0.84 2.87 3.676(6) 161.5 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 C7 0.7(3) . . . . ?
N1 Cu1 O1 C7 -74.2(8) . . . . ?
N2 Cu1 O1 C7 -166.2(3) . . . . ?
O1S Cu1 O1 C7 92.4(3) . . . . ?
O1 Cu1 O2 C8 1.7(3) . . . . ?
N1 Cu1 O2 C8 169.9(3) . . . . ?
N2 Cu1 O2 C8 80.8(7) . . . . ?
O1S Cu1 O2 C8 -89.9(3) . . . . ?
N3 Cu2 O3 C8 0.4(3) . . . . ?
N4 Cu2 O3 C8 90(21) . . . . ?
O5 Cu2 O3 C8 178.1(3) . . . . ?
N3 Cu2 O5 C13 -95(4) . . . . ?
N4 Cu2 O5 C13 -0.4(4) . . . . ?
O3 Cu2 O5 C13 -179.9(4) . . . . ?
O7 Cu3 O6 C12 8.8(3) . . . . ?
N5 Cu3 O6 C12 -151.0(3) . . . . ?
N6 Cu3 O6 C12 -58.4(13) . . . . ?
O6 Cu3 O7 C13 -10.8(4) . . . . ?
N5 Cu3 O7 C13 70.3(7) . . . . ?
N6 Cu3 O7 C13 161.5(4) . . . . ?
O1 Cu1 N1 C1 -111.3(7) . . . . ?
O2 Cu1 N1 C1 174.7(3) . . . . ?
N2 Cu1 N1 C1 -18.7(3) . . . . ?
O1S Cu1 N1 C1 82.3(3) . . . . ?
O1 Cu1 N1 C3 9.3(9) . . . . ?
O2 Cu1 N1 C3 -64.7(4) . . . . ?
N2 Cu1 N1 C3 101.9(4) . . . . ?
O1S Cu1 N1 C3 -157.1(4) . . . . ?
O1 Cu1 N1 C4 129.3(7) . . . . ?
O2 Cu1 N1 C4 55.3(4) . . . . ?
N2 Cu1 N1 C4 -138.1(4) . . . . ?
O1S Cu1 N1 C4 -37.1(4) . . . . ?
O1 Cu1 N2 C2 157.8(3) . . . . ?
O2 Cu1 N2 C2 79.6(7) . . . . ?
N1 Cu1 N2 C2 -10.0(3) . . . . ?
O1S Cu1 N2 C2 -109.9(3) . . . . ?
O1 Cu1 N2 C6 39.6(4) . . . . ?
O2 Cu1 N2 C6 -38.5(8) . . . . ?
N1 Cu1 N2 C6 -128.2(4) . . . . ?
O1S Cu1 N2 C6 132.0(4) . . . . ?
O1 Cu1 N2 C5 -84.0(4) . . . . ?
O2 Cu1 N2 C5 -162.2(6) . . . . ?
N1 Cu1 N2 C5 108.2(4) . . . . ?
O1S Cu1 N2 C5 8.3(4) . . . . ?
N4 Cu2 N3 C7 -177.8(3) . . . . ?
O3 Cu2 N3 C7 1.7(3) . . . . ?
O5 Cu2 N3 C7 -84(4) . . . . ?
N4 Cu2 N3 C9 -2.4(4) . . . . ?
O3 Cu2 N3 C9 177.1(4) . . . . ?
O5 Cu2 N3 C9 92(4) . . . . ?
N3 Cu2 N4 C12 174.0(3) . . . . ?
O3 Cu2 N4 C12 84(21) . . . . ?
O5 Cu2 N4 C12 -3.6(3) . . . . ?
N3 Cu2 N4 C11 0.1(4) . . . . ?
O3 Cu2 N4 C11 -89(21) . . . . ?
O5 Cu2 N4 C11 -177.5(4) . . . . ?
O6 Cu3 N5 C17 63.8(5) . . . . ?
O7 Cu3 N5 C17 -15.9(8) . . . . ?
N6 Cu3 N5 C17 -107.8(5) . . . . ?
O6 Cu3 N5 C14 -175.4(6) . . . . ?
O7 Cu3 N5 C14 104.9(8) . . . . ?
N6 Cu3 N5 C14 12.9(6) . . . . ?
O6 Cu3 N5 C16 -56.4(5) . . . . ?
O7 Cu3 N5 C16 -136.2(5) . . . . ?
N6 Cu3 N5 C16 131.9(5) . . . . ?
O6 Cu3 N6 C19 145.6(11) . . . . ?
O7 Cu3 N6 C19 78.9(5) . . . . ?
N5 Cu3 N6 C19 -121.4(5) . . . . ?
O6 Cu3 N6 C18 23.7(14) . . . . ?
O7 Cu3 N6 C18 -43.0(5) . . . . ?
N5 Cu3 N6 C18 116.6(5) . . . . ?
O6 Cu3 N6 C15 -92.5(13) . . . . ?
O7 Cu3 N6 C15 -159.2(6) . . . . ?
N5 Cu3 N6 C15 0.4(6) . . . . ?
C3 N1 C1 C2 -75.2(5) . . . . ?
C4 N1 C1 C2 164.9(5) . . . . ?
Cu1 N1 C1 C2 43.9(5) . . . . ?
C6 N2 C2 C1 157.6(5) . . . . ?
C5 N2 C2 C1 -80.8(6) . . . . ?
Cu1 N2 C2 C1 37.1(5) . . . . ?
N1 C1 C2 N2 -56.1(6) . . . . ?
Cu1 O1 C7 N3 176.4(4) . . . . ?
Cu1 O1 C7 C8 -2.6(5) . . . . ?
C9 N3 C7 O1 2.1(7) . . . . ?
Cu2 N3 C7 O1 177.8(4) . . . . ?
C9 N3 C7 C8 -178.9(4) . . . . ?
Cu2 N3 C7 C8 -3.2(5) . . . . ?
Cu1 O2 C8 O3 178.1(4) . . . . ?
Cu1 O2 C8 C7 -3.4(5) . . . . ?
Cu2 O3 C8 O2 176.2(4) . . . . ?
Cu2 O3 C8 C7 -2.3(5) . . . . ?
O1 C7 C8 O2 4.3(6) . . . . ?
N3 C7 C8 O2 -174.8(4) . . . . ?
O1 C7 C8 O3 -177.1(4) . . . . ?
N3 C7 C8 O3 3.8(6) . . . . ?
C7 N3 C9 C10 -154.0(4) . . . . ?
Cu2 N3 C9 C10 30.9(5) . . . . ?
N3 C9 C10 O4 66.4(5) . . . . ?
N3 C9 C10 C11 -62.4(6) . . . . ?
C12 N4 C11 C10 160.7(4) . . . . ?
Cu2 N4 C11 C10 -25.8(6) . . . . ?
O4 C10 C11 N4 -69.8(5) . . . . ?
C9 C10 C11 N4 59.7(6) . . . . ?
C11 N4 C12 O6 -1.3(8) . . . . ?
Cu2 N4 C12 O6 -175.7(4) . . . . ?
C11 N4 C12 C13 -179.2(4) . . . . ?
Cu2 N4 C12 C13 6.3(5) . . . . ?
Cu3 O6 C12 N4 176.4(4) . . . . ?
Cu3 O6 C12 C13 -5.7(5) . . . . ?
Cu3 O7 C13 O5 -167.4(5) . . . . ?
Cu3 O7 C13 C12 10.6(6) . . . . ?
Cu2 O5 C13 O7 -178.2(5) . . . . ?
Cu2 O5 C13 C12 3.8(6) . . . . ?
N4 C12 C13 O7 174.6(5) . . . . ?
O6 C12 C13 O7 -3.6(7) . . . . ?
N4 C12 C13 O5 -7.2(7) . . . . ?
O6 C12 C13 O5 174.6(5) . . . . ?
C17 N5 C14 C15 90.2(12) . . . . ?
C16 N5 C14 C15 -148.3(11) . . . . ?
Cu3 N5 C14 C15 -27.2(12) . . . . ?
N5 C14 C15 N6 31.4(17) . . . . ?
C19 N6 C15 C14 104.5(12) . . . . ?
C18 N6 C15 C14 -136.8(12) . . . . ?
Cu3 N6 C15 C14 -17.0(14) . . . . ?
