#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:51:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179158 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311943.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_4311943
loop_
_publ_author_name
'M. Salah El Fallah'
'Albert Escuer'
'Ramon Vicente'
'Fatima Badyine'
'Xavier Solans'
'Merce Font-Bardia'
_publ_contact_author_address
;
Departament de Química Inorgànica, Universitat de Barcelona,
Martí i Franquès, 1-11, 08028-Barcelona, Spain.
Fax: +34 93 4907725; Tel: +34 93 4021270;
E-mail: salah.elfallah@qi.ub.es
;
_publ_contact_author_name        'M. Salah El Fallah'
_publ_section_title
;
 Syntheses and Magneto-Structural Study of Several Polynuclear Copper(II)
 Complexes Derived from 1,3-Bis(dimethylamino)-2-propanolato
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7218
_journal_page_last               7226
_journal_paper_doi               10.1021/ic049408d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H46 Cl2 Cu4 N4 O18'
_chemical_formula_weight         931.65
_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                110.7450(10)
_cell_angle_beta                 109.6830(10)
_cell_angle_gamma                97.0140(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1600(10)
_cell_length_b                   13.0510(10)
_cell_length_c                   13.2350(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1778.6(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 0.739
_diffrn_measured_fraction_theta_max 0.739
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14363
_diffrn_reflns_theta_full        31.14
_diffrn_reflns_theta_max         31.14
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.584
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.124
_refine_ls_extinction_expression Fc
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                6190
_reflns_number_total             8484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049408dsi20040506_124455_1.cif
_cod_data_source_block           complex1
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4311943
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18803(4) 0.92410(4) 0.65873(4) 0.04012(14) Uani 1 d . . .
Cu2 Cu 0.18475(4) 1.13363(4) 0.86156(4) 0.04344(15) Uani 1 d . . .
Cu3 Cu 0.16557(4) 1.29634(4) 0.68394(4) 0.04352(15) Uani 1 d . . .
Cu4 Cu 0.15168(5) 1.08404(4) 0.46985(4) 0.04361(15) Uani 1 d . . .
O1 O 0.0994(2) 1.0273(2) 0.7023(2) 0.0402(5) Uani 1 d . . .
O2 O 0.1959(3) 1.2645(2) 0.8232(2) 0.0473(6) Uani 1 d . . .
O3 O 0.0742(2) 1.1401(2) 0.5750(2) 0.0390(5) Uani 1 d . . .
O4 O 0.1842(2) 0.9593(2) 0.5226(2) 0.0424(5) Uani 1 d . . .
O5 O 0.1777(3) 0.8635(3) 0.7711(3) 0.0573(8) Uani 1 d . . .
O6 O 0.1655(4) 1.0121(3) 0.9142(3) 0.0672(9) Uani 1 d . . .
O7 O 0.1219(3) 1.3458(3) 0.5545(3) 0.0614(8) Uani 1 d . . .
O8 O 0.1245(3) 1.2007(3) 0.4074(3) 0.0615(8) Uani 1 d . . .
N1 N 0.2610(3) 1.2452(3) 1.0303(3) 0.0536(8) Uani 1 d D . .
N2 N 0.2570(4) 1.4609(3) 0.7953(4) 0.0713(12) Uani 1 d D . .
N3 N 0.2318(3) 1.0188(3) 0.3602(3) 0.0508(8) Uani 1 d D . .
N4 N 0.2718(3) 0.8068(3) 0.6026(3) 0.0504(8) Uani 1 d D . .
C1 C 0.1624(4) 0.9121(5) 0.8668(4) 0.0588(11) Uani 1 d . . .
C2 C 0.1443(6) 0.8361(5) 0.9256(5) 0.0711(13) Uani 1 d . . .
H21 H 0.1433 0.7604 0.8785 0.085 Uiso 1 calc R . .
H22 H 0.0685 0.8347 0.9334 0.085 Uiso 1 calc R . .
H23 H 0.2095 0.8646 1.0027 0.085 Uiso 1 calc R . .
C3 C 0.3532(6) 1.2091(6) 1.1090(5) 0.0781(15) Uani 1 d D . .
H31 H 0.3137 1.1418 1.1107 0.094 Uiso 1 calc R . .
H32 H 0.3909 1.2692 1.1877 0.094 Uiso 1 calc R . .
H33 H 0.4138 1.1934 1.0789 0.094 Uiso 1 calc R . .
C4 C 0.1618(6) 1.2625(7) 1.0698(6) 0.094(2) Uani 1 d D . .
H41 H 0.1235 1.1930 1.0686 0.113 Uiso 1 calc R . .
H42 H 0.1031 1.2841 1.0177 0.113 Uiso 1 calc R . .
H43 H 0.1946 1.3216 1.1489 0.113 Uiso 1 calc R . .
C5 C 0.3258(5) 1.3525(5) 1.0301(4) 0.0692(13) Uani 1 d . . .
H51 H 0.3445 1.4173 1.1039 0.083 Uiso 1 calc R . .
H52 H 0.4016 1.3443 1.0234 0.083 Uiso 1 calc R . .
C6 C 0.2487(5) 1.3721(4) 0.9307(5) 0.0654(13) Uani 1 d . . .
H6 H 0.1838 1.4017 0.9482 0.078 Uiso 1 calc R . .
C7 C 0.3223(7) 1.4546(4) 0.9071(5) 0.0833(18) Uani 1 d . . .
H71 H 0.3469 1.5298 0.9714 0.100 Uiso 1 calc R . .
H72 H 0.3953 1.4324 0.9062 0.100 Uiso 1 calc R . .
C8 C 0.1600(19) 1.5128(13) 0.810(3) 0.124(10) Uani 0.50 d PD A 1
H8 H 0.1082 1.4667 0.8282 0.144 Uiso 0.50 calc PR A 1
H8A H 0.1132 1.5180 0.7386 0.144 Uiso 0.50 calc PR A 1
H8B H 0.1950 1.5877 0.8742 0.144 Uiso 0.50 calc PR A 1
C9 C 0.344(2) 1.520(2) 0.767(3) 0.121(11) Uani 0.50 d PD A 1
H9 H 0.3022 1.5240 0.6933 0.148 Uiso 0.50 calc PR A 1
H9A H 0.4032 1.4782 0.7595 0.148 Uiso 0.50 calc PR A 1
H9B H 0.3841 1.5950 0.8287 0.148 Uiso 0.50 calc PR A 1
C8' C 0.183(2) 1.5474(14) 0.800(3) 0.117(9) Uani 0.50 d PD A 2
H8' H 0.1439 1.5444 0.7229 0.137 Uiso 0.50 calc PR A 2
H8A' H 0.2361 1.6224 0.8538 0.137 Uiso 0.50 calc PR A 2
H8B' H 0.1229 1.5298 0.8281 0.137 Uiso 0.50 calc PR A 2
C9' C 0.344(3) 1.487(2) 0.737(3) 0.130(12) Uani 0.50 d PD A 2
H9' H 0.2969 1.4900 0.6636 0.156 Uiso 0.50 calc PR A 2
H9A' H 0.3838 1.4278 0.7211 0.156 Uiso 0.50 calc PR A 2
H9B' H 0.4033 1.5588 0.7894 0.156 Uiso 0.50 calc PR A 2
C10 C 0.1193(4) 1.2966(4) 0.4547(4) 0.0510(9) Uani 1 d . . .
C11 C 0.1028(6) 1.3653(5) 0.3844(5) 0.0797(16) Uani 1 d . . .
H111 H 0.1018 1.3217 0.3083 0.096 Uiso 1 calc R . .
H112 H 0.1686 1.4337 0.4255 0.096 Uiso 1 calc R . .
H113 H 0.0274 1.3847 0.3740 0.096 Uiso 1 calc R . .
C12 C 0.1428(6) 0.9372(7) 0.2415(5) 0.090(2) Uani 1 d D . .
H121 H 0.0928 0.9763 0.2045 0.108 Uiso 1 calc R . .
H122 H 0.0927 0.8791 0.2480 0.108 Uiso 1 calc R . .
H123 H 0.1846 0.9029 0.1943 0.108 Uiso 1 calc R . .
C13 C 0.3181(9) 1.1072(7) 0.3568(9) 0.125(4) Uani 1 d D . .
H131 H 0.2741 1.1502 0.3207 0.150 Uiso 1 calc R . .
H132 H 0.3608 1.0711 0.3114 0.150 Uiso 1 calc R . .
H133 H 0.3752 1.1572 0.4360 0.150 Uiso 1 calc R . .
C14 C 0.3101(5) 0.9607(5) 0.4166(5) 0.0680(13) Uani 1 d . . .
H141 H 0.3825 1.0167 0.4821 0.082 Uiso 1 calc R . .
H142 H 0.3350 0.9102 0.3599 0.082 Uiso 1 calc R . .
C15 C 0.2464(4) 0.8930(4) 0.4616(4) 0.0499(9) Uani 1 d . . .
H15 H 0.1858 0.8259 0.3932 0.060 Uiso 1 calc R . .
C16 C 0.3349(5) 0.8523(5) 0.5398(5) 0.0648(12) Uani 1 d . . .
H161 H 0.4062 0.9149 0.5974 0.078 Uiso 1 calc R . .
H162 H 0.3604 0.7928 0.4922 0.078 Uiso 1 calc R . .
C17 C 0.3785(6) 0.8100(6) 0.7011(6) 0.0858(18) Uani 1 d D . .
H171 H 0.4319 0.8859 0.7449 0.103 Uiso 1 calc R . .
H172 H 0.4209 0.7585 0.6697 0.103 Uiso 1 calc R . .
H173 H 0.3519 0.7877 0.7526 0.103 Uiso 1 calc R . .
C18 C 0.1858(6) 0.6966(5) 0.5241(7) 0.089(2) Uani 1 d D . .
H181 H 0.1487 0.6699 0.5670 0.107 Uiso 1 calc R . .
H182 H 0.2271 0.6437 0.4929 0.107 Uiso 1 calc R . .
H183 H 0.1243 0.7029 0.4601 0.107 Uiso 1 calc R . .
Cl1 Cl 0.51608(13) 0.13966(12) 0.87286(13) 0.0706(3) Uiso 1 d D . .
O11 O 0.5694(4) 0.0948(4) 0.7935(4) 0.085 Uiso 1 d D . .
O12 O 0.3863(4) 0.1012(4) 0.8153(4) 0.085 Uiso 1 d D . .
O13 O 0.5561(4) 0.2564(4) 0.9410(4) 0.085 Uiso 1 d D . .
O14 O 0.5440(4) 0.0827(4) 0.9549(4) 0.085 Uiso 1 d D . .
Cl2 Cl -0.0930(4) 1.4232(3) 0.8706(3) 0.0970(10) Uiso 0.50 d PD . .
O21 O -0.2064(9) 1.3741(10) 0.8718(10) 0.116 Uiso 0.50 d PD . .
O22 O -0.0380(10) 1.3448(9) 0.8115(10) 0.116 Uiso 0.50 d PD . .
O23 O 0.0000 1.5000 1.0000 0.116 Uiso 1 d SD . .
O24 O -0.1143(10) 1.5058(9) 0.8153(9) 0.116 Uiso 0.50 d PD . .
Cl3 Cl 0.5000 1.5000 1.5000 0.1108(9) Uiso 1 d SD . .
O31 O 0.6076(10) 1.5514(10) 1.4889(11) 0.133 Uiso 0.50 d PD . .
O32 O 0.5065(12) 1.5574(11) 1.6209(9) 0.133 Uiso 0.50 d PD . .
O33 O 0.3922(10) 1.5154(11) 1.4185(10) 0.133 Uiso 0.50 d PD . .
O34 O 0.4927(12) 1.3806(8) 1.4740(12) 0.133 Uiso 0.50 d PD . .
O1W O 0.3299(4) 1.2250(3) 0.6524(3) 0.0669(8) Uiso 1 d . . .
O2W O 0.4499(7) 1.6738(7) 1.3275(7) 0.137(2) Uiso 1 d . . .
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 O5 92.21(12) . . ?
O1 Cu1 O4 92.78(10) . . ?
O5 Cu1 O4 170.27(13) . . ?
O1 Cu1 N4 176.01(14) . . ?
O5 Cu1 N4 88.36(13) . . ?
O4 Cu1 N4 86.09(12) . . ?
O1 Cu2 O2 94.04(11) . . ?
O1 Cu2 O6 90.44(13) . . ?
O2 Cu2 O6 172.86(12) . . ?
O1 Cu2 N1 175.09(13) . . ?
O2 Cu2 N1 86.59(14) . . ?
O6 Cu2 N1 88.48(15) . . ?
O3 Cu3 O2 92.98(11) . . ?
O3 Cu3 O7 91.60(12) . . ?
O2 Cu3 O7 170.84(13) . . ?
O3 Cu3 N2 178.39(15) . . ?
O2 Cu3 N2 88.03(17) . . ?
O7 Cu3 N2 87.23(17) . . ?
O3 Cu3 O1W 81.50(12) . . ?
O2 Cu3 O1W 91.79(13) . . ?
O7 Cu3 O1W 96.73(15) . . ?
N2 Cu3 O1W 99.73(17) . . ?
O3 Cu4 O8 92.45(12) . . ?
O3 Cu4 N3 177.53(12) . . ?
O8 Cu4 N3 89.87(14) . . ?
O3 Cu4 O4 92.33(10) . . ?
O8 Cu4 O4 175.17(12) . . ?
N3 Cu4 O4 85.33(12) . . ?
Cu1 O1 Cu2 110.74(13) . . ?
C6 O2 Cu2 111.4(3) . . ?
C6 O2 Cu3 109.6(3) . . ?
Cu2 O2 Cu3 138.94(14) . . ?
Cu4 O3 Cu3 107.92(12) . . ?
C15 O4 Cu1 110.5(2) . . ?
C15 O4 Cu4 110.5(2) . . ?
Cu1 O4 Cu4 137.14(12) . . ?
C1 O5 Cu1 128.5(3) . . ?
C1 O6 Cu2 129.5(3) . . ?
C10 O7 Cu3 127.5(3) . . ?
C10 O8 Cu4 130.4(3) . . ?
C4 N1 C3 110.7(4) . . ?
C4 N1 C5 112.2(5) . . ?
C3 N1 C5 108.3(4) . . ?
C4 N1 Cu2 107.1(4) . . ?
C3 N1 Cu2 113.8(3) . . ?
C5 N1 Cu2 104.7(3) . . ?
C9 N2 C7 108.7(14) . . ?
C9 N2 C8 116.9(11) . . ?
C7 N2 C8 105.9(14) . . ?
C9 N2 C8' 94.7(19) . . ?
C7 N2 C8' 116.2(14) . . ?
C8 N2 C8' 22.2(15) . . ?
C9 N2 C9' 17.2(17) . . ?
C7 N2 C9' 112.5(15) . . ?
C8 N2 C9' 128.1(19) . . ?
C8' N2 C9' 106.5(12) . . ?
C9 N2 Cu3 118.1(11) . . ?
C7 N2 Cu3 102.9(3) . . ?
C8 N2 Cu3 102.9(9) . . ?
C8' N2 Cu3 116.8(10) . . ?
C9' N2 Cu3 101.2(10) . . ?
C14 N3 C12 110.1(4) . . ?
C14 N3 C13 103.7(5) . . ?
C12 N3 C13 112.6(5) . . ?
C14 N3 Cu4 104.4(3) . . ?
C12 N3 Cu4 112.0(3) . . ?
C13 N3 Cu4 113.3(4) . . ?
C18 N4 C17 116.3(5) . . ?
C18 N4 C16 111.8(4) . . ?
C17 N4 C16 100.2(4) . . ?
C18 N4 Cu1 111.1(3) . . ?
C17 N4 Cu1 112.2(3) . . ?
C16 N4 Cu1 104.1(2) . . ?
O6 C1 O5 126.7(5) . . ?
O6 C1 C2 118.6(4) . . ?
O5 C1 C2 114.6(5) . . ?
C1 C2 H21 109.5 . . ?
C1 C2 H22 109.5 . . ?
H21 C2 H22 109.5 . . ?
C1 C2 H23 109.5 . . ?
H21 C2 H23 109.5 . . ?
H22 C2 H23 109.5 . . ?
N1 C3 H31 109.5 . . ?
N1 C3 H32 109.5 . . ?
H31 C3 H32 109.5 . . ?
N1 C3 H33 109.5 . . ?
H31 C3 H33 109.5 . . ?
H32 C3 H33 109.5 . . ?
N1 C4 H41 109.5 . . ?
N1 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
N1 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
C6 C5 N1 109.9(4) . . ?
C6 C5 H51 109.7 . . ?
N1 C5 H51 109.7 . . ?
C6 C5 H52 109.7 . . ?
N1 C5 H52 109.7 . . ?
H51 C5 H52 108.2 . . ?
C5 C6 O2 109.4(4) . . ?
C5 C6 C7 110.5(5) . . ?
O2 C6 C7 107.4(4) . . ?
C5 C6 H6 109.8 . . ?
O2 C6 H6 109.8 . . ?
C7 C6 H6 109.8 . . ?
N2 C7 C6 113.4(5) . . ?
N2 C7 H71 108.9 . . ?
C6 C7 H71 108.9 . . ?
N2 C7 H72 108.9 . . ?
C6 C7 H72 108.9 . . ?
H71 C7 H72 107.7 . . ?
N2 C8 H8 109.5 . . ?
N2 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C9 H9 109.5 . . ?
N2 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C8' H8' 109.5 . . ?
N2 C8' H8A' 109.5 . . ?
H8' C8' H8A' 109.5 . . ?
N2 C8' H8B' 109.5 . . ?
H8' C8' H8B' 109.5 . . ?
H8A' C8' H8B' 109.5 . . ?
N2 C9' H9' 109.5 . . ?
N2 C9' H9A' 109.5 . . ?
H9' C9' H9A' 109.5 . . ?
N2 C9' H9B' 109.5 . . ?
H9' C9' H9B' 109.5 . . ?
H9A' C9' H9B' 109.5 . . ?
O8 C10 O7 128.3(4) . . ?
O8 C10 C11 117.4(5) . . ?
O7 C10 C11 114.3(4) . . ?
C10 C11 H111 109.5 . . ?
C10 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
C10 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
N3 C12 H121 109.5 . . ?
N3 C12 H122 109.5 . . ?
H121 C12 H122 109.5 . . ?
N3 C12 H123 109.5 . . ?
H121 C12 H123 109.5 . . ?
H122 C12 H123 109.5 . . ?
N3 C13 H131 109.5 . . ?
N3 C13 H132 109.5 . . ?
H131 C13 H132 109.5 . . ?
N3 C13 H133 109.5 . . ?
H131 C13 H133 109.5 . . ?
H132 C13 H133 109.5 . . ?
N3 C14 C15 111.5(4) . . ?
N3 C14 H141 109.3 . . ?
C15 C14 H141 109.3 . . ?
N3 C14 H142 109.3 . . ?
C15 C14 H142 109.3 . . ?
H141 C14 H142 108.0 . . ?
O4 C15 C14 110.1(4) . . ?
O4 C15 C16 111.5(3) . . ?
C14 C15 C16 110.8(4) . . ?
O4 C15 H15 108.1 . . ?
C14 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C15 C16 N4 108.3(4) . . ?
C15 C16 H161 110.0 . . ?
N4 C16 H161 110.0 . . ?
C15 C16 H162 110.0 . . ?
N4 C16 H162 110.0 . . ?
H161 C16 H162 108.4 . . ?
N4 C17 H171 109.5 . . ?
N4 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
N4 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
N4 C18 H181 109.5 . . ?
N4 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
N4 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
O13 Cl1 O11 116.8(3) . . ?
O13 Cl1 O12 111.3(3) . . ?
O11 Cl1 O12 111.5(3) . . ?
O13 Cl1 O14 107.9(3) . . ?
O11 Cl1 O14 105.7(3) . . ?
O12 Cl1 O14 102.3(3) . . ?
O22 Cl2 O21 116.7(7) . . ?
O22 Cl2 O24 108.8(6) . . ?
O21 Cl2 O24 108.5(6) . . ?
O22 Cl2 O23 109.3(5) . . ?
O21 Cl2 O23 109.2(5) . . ?
O24 Cl2 O23 103.6(5) . . ?
Cl2 O23 Cl2 180.000(1) 2_587 . ?
O34 Cl3 O34 180.000(7) 2_688 . ?
O34 Cl3 O31 70.8(6) 2_688 . ?
O34 Cl3 O31 109.2(6) . . ?
O34 Cl3 O31 109.2(6) 2_688 2_688 ?
O34 Cl3 O31 70.8(6) . 2_688 ?
O31 Cl3 O31 180.000(4) . 2_688 ?
O34 Cl3 O32 108.2(6) 2_688 2_688 ?
O34 Cl3 O32 71.8(6) . 2_688 ?
O31 Cl3 O32 68.5(6) . 2_688 ?
O31 Cl3 O32 111.5(6) 2_688 2_688 ?
O34 Cl3 O32 71.8(6) 2_688 . ?
O34 Cl3 O32 108.2(6) . . ?
O31 Cl3 O32 111.5(6) . . ?
O31 Cl3 O32 68.5(6) 2_688 . ?
O32 Cl3 O32 180.000(10) 2_688 . ?
O34 Cl3 O33 67.4(6) 2_688 . ?
O34 Cl3 O33 112.6(7) . . ?
O31 Cl3 O33 107.9(6) . . ?
O31 Cl3 O33 72.1(6) 2_688 . ?
O32 Cl3 O33 72.6(6) 2_688 . ?
O32 Cl3 O33 107.4(6) . . ?
O34 Cl3 O33 112.6(7) 2_688 2_688 ?
O34 Cl3 O33 67.4(6) . 2_688 ?
O31 Cl3 O33 72.1(6) . 2_688 ?
O31 Cl3 O33 107.9(6) 2_688 2_688 ?
O32 Cl3 O33 107.4(6) 2_688 2_688 ?
O32 Cl3 O33 72.6(6) . 2_688 ?
O33 Cl3 O33 180.000(9) . 2_688 ?
Cl3 O31 O32 55.9(5) . 2_688 ?
Cl3 O31 O34 54.2(5) . 2_688 ?
O32 O31 O34 90.1(8) 2_688 2_688 ?
Cl3 O31 O33 54.1(5) . 2_688 ?
O32 O31 O33 89.0(7) 2_688 2_688 ?
O34 O31 O33 90.7(7) 2_688 2_688 ?
Cl3 O32 O31 55.7(5) . 2_688 ?
Cl3 O32 O34 53.6(4) . 2_688 ?
O31 O32 O34 89.9(7) 2_688 2_688 ?
Cl3 O32 O33 53.8(4) . 2_688 ?
O31 O32 O33 88.9(7) 2_688 2_688 ?
O34 O32 O33 89.5(7) 2_688 2_688 ?
Cl3 O33 O34 55.6(5) . 2_688 ?
Cl3 O33 O31 53.8(5) . 2_688 ?
O34 O33 O31 90.3(7) 2_688 2_688 ?
Cl3 O33 O32 53.6(5) . 2_688 ?
O34 O33 O32 89.3(8) 2_688 2_688 ?
O31 O33 O32 88.7(7) 2_688 2_688 ?
Cl3 O34 O33 57.0(5) . 2_688 ?
Cl3 O34 O31 55.1(5) . 2_688 ?
O33 O34 O31 91.7(7) 2_688 2_688 ?
Cl3 O34 O32 54.6(5) . 2_688 ?
O33 O34 O32 90.6(8) 2_688 2_688 ?
O31 O34 O32 91.1(7) 2_688 2_688 ?
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 1.879(2) . ?
Cu1 O5 1.947(3) . ?
Cu1 O4 1.998(3) . ?
Cu1 N4 2.005(3) . ?
Cu2 O1 1.884(2) . ?
Cu2 O2 1.949(3) . ?
Cu2 O6 1.964(4) . ?
Cu2 N1 1.984(4) . ?
Cu3 O3 1.938(2) . ?
Cu3 O2 1.957(3) . ?
Cu3 O7 1.972(3) . ?
Cu3 N2 2.022(4) . ?
Cu3 O1W 2.403(4) . ?
Cu4 O3 1.921(2) . ?
Cu4 O8 1.985(3) . ?
Cu4 N3 2.015(3) . ?
Cu4 O4 2.018(3) . ?
O2 C6 1.468(5) . ?
O4 C15 1.430(4) . ?
O5 C1 1.288(5) . ?
O6 C1 1.220(6) . ?
O7 C10 1.234(5) . ?
O8 C10 1.205(5) . ?
N1 C4 1.479(6) . ?
N1 C3 1.501(6) . ?
N1 C5 1.522(7) . ?
N2 C9 1.458(14) . ?
N2 C7 1.462(8) . ?
N2 C8 1.467(13) . ?
N2 C8' 1.523(14) . ?
N2 C9' 1.57(2) . ?
N3 C14 1.462(7) . ?
N3 C12 1.470(7) . ?
N3 C13 1.485(6) . ?
N4 C18 1.444(7) . ?
N4 C17 1.481(6) . ?
N4 C16 1.517(6) . ?
C1 C2 1.499(7) . ?
C2 H21 0.9600 . ?
C2 H22 0.9600 . ?
C2 H23 0.9600 . ?
C3 H31 0.9600 . ?
C3 H32 0.9600 . ?
C3 H33 0.9600 . ?
C4 H41 0.9600 . ?
C4 H42 0.9600 . ?
C4 H43 0.9600 . ?
C5 C6 1.463(8) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C6 C7 1.500(9) . ?
C6 H6 0.9800 . ?
C7 H71 0.9700 . ?
C7 H72 0.9700 . ?
C8 H8 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C8' H8' 0.9600 . ?
C8' H8A' 0.9600 . ?
C8' H8B' 0.9600 . ?
C9' H9' 0.9600 . ?
C9' H9A' 0.9600 . ?
C9' H9B' 0.9600 . ?
C10 C11 1.490(6) . ?
C11 H111 0.9600 . ?
C11 H112 0.9600 . ?
C11 H113 0.9600 . ?
C12 H121 0.9600 . ?
C12 H122 0.9600 . ?
C12 H123 0.9600 . ?
C13 H131 0.9600 . ?
C13 H132 0.9600 . ?
C13 H133 0.9600 . ?
C14 C15 1.500(7) . ?
C14 H141 0.9700 . ?
C14 H142 0.9700 . ?
C15 C16 1.514(6) . ?
C15 H15 0.9800 . ?
C16 H161 0.9700 . ?
C16 H162 0.9700 . ?
C17 H171 0.9600 . ?
C17 H172 0.9600 . ?
C17 H173 0.9600 . ?
C18 H181 0.9600 . ?
C18 H182 0.9600 . ?
C18 H183 0.9600 . ?
Cl1 O13 1.386(4) . ?
Cl1 O11 1.408(4) . ?
Cl1 O12 1.432(5) . ?
Cl1 O14 1.494(5) . ?
Cl2 O22 1.435(9) . ?
Cl2 O21 1.456(9) . ?
Cl2 O24 1.505(9) . ?
Cl2 O23 1.555(4) . ?
O23 Cl2 1.555(4) 2_587 ?
Cl3 O34 1.456(10) 2_688 ?
Cl3 O34 1.456(10) . ?
Cl3 O31 1.472(10) . ?
Cl3 O31 1.472(10) 2_688 ?
Cl3 O32 1.476(9) 2_688 ?
Cl3 O32 1.476(9) . ?
Cl3 O33 1.479(10) . ?
Cl3 O33 1.479(10) 2_688 ?
O31 O32 1.659(17) 2_688 ?
O31 O34 1.696(16) 2_688 ?
O31 O33 1.737(16) 2_688 ?
O32 O31 1.659(17) 2_688 ?
O32 O34 1.719(17) 2_688 ?
O32 O33 1.749(16) 2_688 ?
O33 O34 1.628(17) 2_688 ?
O33 O31 1.737(16) 2_688 ?
O33 O32 1.749(16) 2_688 ?
O34 O33 1.628(17) 2_688 ?
O34 O31 1.696(16) 2_688 ?
O34 O32 1.719(17) 2_688 ?
