#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316590.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_4316590
loop_
_publ_author_name
'M. Isabel Ortiz'
'M. Laura Soriano'
'M. Pilar Carranza'
'Félix A. Jalón'
'Jonathan W. Steed'
'Kurt Mereiter'
'Ana M. Rodríguez'
'David Quiñonero'
'Pere M. Deyà'
'Blanca R. Manzano'
_publ_contact_author
;                                                                               
     'Manzano, BR.'                                     
      Departamento de Quimica Inorganica, Organica y Bioquimica
      Universidad de Castilla-La Mancha
      Facultad de Quimicas
      Avda. C.J. Cela, 10
      13071-Ciudad Real
      Spain
;
_publ_contact_author_email       blanca.manzano@uclm.es
_publ_contact_author_phone       '+34 926295300'
_publ_section_title
;
 New [2 x 2] Copper(I) Grids as Anion Receptors. Effect of Ligand
 Functionalization on the Ability to Host Counteranions by Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8828
_journal_page_last               8847
_journal_paper_doi               10.1021/ic1009913
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C56 H68 Cl4 Cu4 N28 O16'
_chemical_formula_sum            'C56 H68 Cl4 Cu4 N28 O16'
_chemical_formula_weight         1785.34
_chemical_name_common
'I-136 [Cu4(a-bpz*pm)4](ClO4)4.solv, triclinic form'
_chemical_name_systematic
; 
[Cu4(a-bpz*pm)4](ClO4)4.solv
;
_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                94.796(1)
_cell_angle_beta                 100.840(1)
_cell_angle_gamma                118.353(1)
_cell_formula_units_Z            2
_cell_length_a                   15.4660(6)
_cell_length_b                   15.8994(6)
_cell_length_c                   20.4336(8)
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.24
_cell_volume                     4255.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44530
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS, V2.10'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         14925
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0556
_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)+(0.0879P)²+0.6504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                10560
_reflns_number_total             14925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009913_si_002_4.cif
_cod_data_source_block           7sqz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4316590
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 0.08822(4) 0.48660(4) 0.19142(3) 0.03969(15) Uani 1 1 d . . .
Cu2 Cu 0.48492(4) 0.48014(4) 0.19476(3) 0.03866(15) Uani 1 1 d . . .
Cu3 Cu 0.73028(4) 0.92560(4) 0.27174(3) 0.03971(15) Uani 1 1 d . . .
Cu4 Cu 0.33524(4) 0.93187(4) 0.27339(3) 0.03613(14) Uani 1 1 d . . .
N11 N 0.0142(3) 0.4387(3) 0.09474(18) 0.0408(9) Uani 1 1 d . . .
N12 N 0.0556(3) 0.4019(3) 0.05411(19) 0.0546(11) Uani 1 1 d . . .
N13 N 0.1881(3) 0.4607(3) 0.14953(18) 0.0475(10) Uani 1 1 d . . .
N14 N 0.3416(3) 0.4587(3) 0.15058(19) 0.0537(11) Uani 1 1 d . . .
N15 N 0.3721(3) 0.4010(3) 0.05681(18) 0.0524(11) Uani 1 1 d . . .
N16 N 0.4674(3) 0.4354(3) 0.09741(17) 0.0411(9) Uani 1 1 d . . .
N17 N 0.3188(3) 0.5225(4) 0.2466(2) 0.0675(14) Uani 1 1 d D . .
H17A H 0.2894(17) 0.541(3) 0.269(2) 0.081 Uiso 1 1 d D . .
H17B H 0.376(2) 0.536(4) 0.267(2) 0.081 Uiso 1 1 d D . .
C11 C -0.1470(4) 0.4345(5) 0.0866(3) 0.0685(16) Uani 1 1 d . . .
H11H H -0.1077 0.4831 0.1289 0.103 Uiso 1 1 calc R . .
H11I H -0.2018 0.3759 0.0958 0.103 Uiso 1 1 calc R . .
H11J H -0.1762 0.4614 0.0536 0.103 Uiso 1 1 calc R . .
C12 C -0.0789(3) 0.4085(3) 0.0583(2) 0.0449(11) Uani 1 1 d . . .
C13 C -0.0999(4) 0.3509(4) -0.0039(2) 0.0586(14) Uani 1 1 d . . .
H13A H -0.1626 0.3186 -0.0380 0.070 Uiso 1 1 calc R . .
C14 C -0.0142(4) 0.3495(5) -0.0065(3) 0.0696(17) Uani 1 1 d . . .
C15 C 0.0039(5) 0.2968(7) -0.0622(3) 0.119(3) Uani 1 1 d . . .
H15A H 0.0709 0.3395 -0.0693 0.178 Uiso 1 1 calc R . .
H15B H -0.0488 0.2786 -0.1044 0.178 Uiso 1 1 calc R . .
H15C H 0.0015 0.2378 -0.0493 0.178 Uiso 1 1 calc R . .
C16 C 0.1550(3) 0.4226(4) 0.0831(2) 0.0532(13) Uani 1 1 d . . .
C17 C 0.2115(4) 0.4035(4) 0.0461(2) 0.0595(15) Uani 1 1 d . . .
H17C H 0.1883 0.3799 -0.0017 0.071 Uiso 1 1 calc R . .
C18 C 0.3057(3) 0.4213(4) 0.0843(2) 0.0527(13) Uani 1 1 d . . .
C19 C 0.2825(3) 0.4811(4) 0.1801(2) 0.0525(13) Uani 1 1 d . . .
C110 C 0.2670(5) 0.3031(7) -0.0628(3) 0.127(4) Uani 1 1 d . . .
H11A H 0.2807 0.2801 -0.1036 0.190 Uiso 1 1 calc R . .
H11B H 0.2448 0.3502 -0.0723 0.190 Uiso 1 1 calc R . .
H11C H 0.2134 0.2476 -0.0500 0.190 Uiso 1 1 calc R . .
C111 C 0.3620(4) 0.3511(5) -0.0058(3) 0.0708(17) Uani 1 1 d . . .
C112 C 0.4501(4) 0.3527(4) -0.0024(3) 0.0581(14) Uani 1 1 d . . .
H11D H 0.4658 0.3227 -0.0369 0.070 Uiso 1 1 calc R . .
C113 C 0.5146(3) 0.4072(3) 0.0617(2) 0.0448(11) Uani 1 1 d . . .
C114 C 0.6211(4) 0.4323(5) 0.0904(3) 0.0740(18) Uani 1 1 d . . .
H11E H 0.6558 0.4922 0.1252 0.111 Uiso 1 1 calc R . .
H11F H 0.6562 0.4422 0.0541 0.111 Uiso 1 1 calc R . .
H11G H 0.6218 0.3789 0.1109 0.111 Uiso 1 1 calc R . .
N21 N 0.5264(3) 0.4391(2) 0.27911(18) 0.0435(9) Uani 1 1 d . . .
N22 N 0.5803(3) 0.5140(2) 0.33579(16) 0.0360(8) Uani 1 1 d . . .
N23 N 0.5718(2) 0.6125(2) 0.26226(16) 0.0312(7) Uani 1 1 d . . .
N24 N 0.6665(2) 0.7854(2) 0.29195(16) 0.0303(7) Uani 1 1 d . . .
N25 N 0.7774(2) 0.8697(2) 0.39634(17) 0.0351(8) Uani 1 1 d . . .
N26 N 0.8088(3) 0.9499(2) 0.36651(18) 0.0381(8) Uani 1 1 d . . .
N27 N 0.5591(3) 0.7059(3) 0.18560(18) 0.0461(9) Uani 1 1 d D . .
H27A H 0.564(3) 0.7569(14) 0.176(2) 0.055 Uiso 1 1 d D . .
H27B H 0.511(2) 0.6553(17) 0.1611(19) 0.055 Uiso 1 1 d D . .
C21 C 0.4424(5) 0.2612(4) 0.2531(3) 0.084(2) Uani 1 1 d . . .
H21A H 0.4245 0.2715 0.2070 0.125 Uiso 1 1 calc R . .
H21B H 0.3802 0.2193 0.2663 0.125 Uiso 1 1 calc R . .
H21C H 0.4838 0.2297 0.2541 0.125 Uiso 1 1 calc R . .
C22 C 0.5023(4) 0.3583(3) 0.3022(2) 0.0548(13) Uani 1 1 d . . .
C23 C 0.5379(4) 0.3787(3) 0.3727(3) 0.0603(14) Uani 1 1 d . . .
H23A H 0.5299 0.3321 0.4008 0.072 Uiso 1 1 calc R . .
C24 C 0.5867(3) 0.4779(3) 0.3946(2) 0.0439(11) Uani 1 1 d . . .
C25 C 0.6311(4) 0.5358(3) 0.4651(2) 0.0517(12) Uani 1 1 d . . .
H25A H 0.6067 0.5821 0.4702 0.078 Uiso 1 1 calc R . .
H25B H 0.7055 0.5717 0.4745 0.078 Uiso 1 1 calc R . .
H25C H 0.6106 0.4919 0.4971 0.078 Uiso 1 1 calc R . .
C26 C 0.6147(3) 0.6092(3) 0.3247(2) 0.0316(9) Uani 1 1 d . . .
C27 C 0.6867(3) 0.6914(3) 0.3730(2) 0.0332(9) Uani 1 1 d . . .
H27C H 0.7187 0.6879 0.4164 0.040 Uiso 1 1 calc R . .
C28 C 0.7085(3) 0.7791(3) 0.35348(19) 0.0304(9) Uani 1 1 d . . .
C29 C 0.6001(3) 0.7018(3) 0.2480(2) 0.0318(9) Uani 1 1 d . . .
C210 C 0.7973(5) 0.8301(4) 0.5149(2) 0.0627(15) Uani 1 1 d . . .
H21D H 0.7235 0.7884 0.5065 0.094 Uiso 1 1 calc R . .
H21E H 0.8258 0.8683 0.5614 0.094 Uiso 1 1 calc R . .
H21F H 0.8279 0.7894 0.5088 0.094 Uiso 1 1 calc R . .
C211 C 0.8195(3) 0.8972(3) 0.4660(2) 0.0451(11) Uani 1 1 d . . .
C212 C 0.8796(4) 0.9967(3) 0.4781(3) 0.0567(13) Uani 1 1 d . . .
H21G H 0.9199 1.0381 0.5211 0.068 Uiso 1 1 calc R . .
C213 C 0.8710(3) 1.0261(3) 0.4163(3) 0.0483(12) Uani 1 1 d . . .
C214 C 0.9201(5) 1.1256(3) 0.3998(3) 0.0731(17) Uani 1 1 d . . .
H21H H 0.9110 1.1197 0.3505 0.110 Uiso 1 1 calc R . .
H21I H 0.9929 1.1607 0.4228 0.110 Uiso 1 1 calc R . .
H21J H 0.8885 1.1617 0.4152 0.110 Uiso 1 1 calc R . .
N31 N 0.7646(2) 0.9800(2) 0.19183(18) 0.0381(8) Uani 1 1 d . . .
N32 N 0.7108(2) 1.0234(2) 0.16464(17) 0.0314(7) Uani 1 1 d . . .
N33 N 0.6238(2) 0.9702(2) 0.24520(16) 0.0297(7) Uani 1 1 d . . .
N34 N 0.4702(2) 0.9714(2) 0.24530(15) 0.0289(7) Uani 1 1 d . . .
N35 N 0.3968(2) 1.0265(2) 0.16450(16) 0.0298(7) Uani 1 1 d . . .
N36 N 0.3145(3) 0.9862(2) 0.19262(17) 0.0349(8) Uani 1 1 d . . .
N37 N 0.5359(3) 0.9087(3) 0.32533(19) 0.0432(9) Uani 1 1 d D . .
H37A H 0.5716(18) 0.884(2) 0.333(2) 0.052 Uiso 1 1 d D . .
H37B H 0.4796(18) 0.879(3) 0.333(2) 0.052 Uiso 1 1 d D . .
C31 C 0.9088(4) 0.9634(5) 0.1758(3) 0.0744(18) Uani 1 1 d . . .
H31A H 0.8885 0.9200 0.2082 0.112 Uiso 1 1 calc R . .
H31B H 0.9768 1.0195 0.1965 0.112 Uiso 1 1 calc R . .
H31C H 0.9097 0.9279 0.1346 0.112 Uiso 1 1 calc R . .
C32 C 0.8344(3) 0.9981(3) 0.1578(3) 0.0455(11) Uani 1 1 d . . .
C33 C 0.8276(3) 1.0527(3) 0.1095(2) 0.0452(11) Uani 1 1 d . . .
H33A H 0.8697 1.0751 0.0792 0.054 Uiso 1 1 calc R . .
C34 C 0.7488(3) 1.0682(3) 0.1137(2) 0.0389(10) Uani 1 1 d . . .
C35 C 0.7131(4) 1.1262(4) 0.0750(3) 0.0549(13) Uani 1 1 d . . .
H35A H 0.7573 1.1562 0.0452 0.082 Uiso 1 1 calc R . .
H35B H 0.7155 1.1774 0.1069 0.082 Uiso 1 1 calc R . .
H35C H 0.6431 1.0833 0.0475 0.082 Uiso 1 1 calc R . .
C36 C 0.6293(3) 1.0108(3) 0.19075(19) 0.0284(8) Uani 1 1 d . . .
C37 C 0.5584(3) 1.0362(3) 0.1612(2) 0.0314(9) Uani 1 1 d . . .
H37C H 0.5647 1.0679 0.1236 0.038 Uiso 1 1 calc R . .
C38 C 0.4782(3) 1.0121(3) 0.19059(19) 0.0281(8) Uani 1 1 d . . .
C39 C 0.5433(3) 0.9509(3) 0.2706(2) 0.0329(9) Uani 1 1 d . . .
C310 C 0.4493(4) 1.1241(4) 0.0719(3) 0.0564(13) Uani 1 1 d . . .
H31D H 0.5148 1.1731 0.1028 0.085 Uiso 1 1 calc R . .
H31E H 0.4212 1.1565 0.0434 0.085 Uiso 1 1 calc R . .
H31F H 0.4589 1.0786 0.0430 0.085 Uiso 1 1 calc R . .
C311 C 0.3779(3) 1.0699(3) 0.1122(2) 0.0357(9) Uani 1 1 d . . .
C312 C 0.2824(3) 1.0551(3) 0.1085(2) 0.0444(11) Uani 1 1 d . . .
H31G H 0.2468 1.0763 0.0773 0.053 Uiso 1 1 calc R . .
C313 C 0.2465(3) 1.0041(3) 0.1580(2) 0.0433(11) Uani 1 1 d . . .
C314 C 0.1468(4) 0.9699(5) 0.1759(3) 0.0758(19) Uani 1 1 d . . .
H31H H 0.1385 0.9235 0.2062 0.114 Uiso 1 1 calc R . .
H31I H 0.0910 0.9380 0.1343 0.114 Uiso 1 1 calc R . .
H31J H 0.1459 1.0260 0.1989 0.114 Uiso 1 1 calc R . .
N41 N 0.3298(3) 0.9560(2) 0.36873(17) 0.0369(8) Uani 1 1 d . . .
N42 N 0.2908(2) 0.8747(2) 0.39703(16) 0.0329(8) Uani 1 1 d . . .
N43 N 0.2625(2) 0.7911(2) 0.29110(15) 0.0280(7) Uani 1 1 d . . .
N44 N 0.1659(2) 0.6184(2) 0.25943(16) 0.0321(7) Uani 1 1 d . . .
N45 N 0.0935(3) 0.5198(2) 0.33164(17) 0.0367(8) Uani 1 1 d . . .
N46 N 0.0441(3) 0.4455(2) 0.27461(18) 0.0418(9) Uani 1 1 d . . .
N47 N 0.2364(3) 0.7115(3) 0.18427(19) 0.0457(9) Uani 1 1 d D . .
H47A H 0.225(4) 0.664(2) 0.1575(19) 0.055 Uiso 1 1 d D . .
H47B H 0.280(3) 0.765(2) 0.178(2) 0.055 Uiso 1 1 d D . .
C41 C 0.4190(5) 1.1331(3) 0.4063(3) 0.0749(18) Uani 1 1 d . . .
H41A H 0.4924 1.1664 0.4272 0.112 Uiso 1 1 calc R . .
H41B H 0.3899 1.1691 0.4256 0.112 Uiso 1 1 calc R . .
H41C H 0.4067 1.1300 0.3571 0.112 Uiso 1 1 calc R . .
C42 C 0.3701(4) 1.0319(3) 0.4200(2) 0.0503(12) Uani 1 1 d . . .
C43 C 0.3585(4) 1.0002(3) 0.4804(2) 0.0579(14) Uani 1 1 d . . .
H43A H 0.3814 1.0406 0.5240 0.070 Uiso 1 1 calc R . .
C44 C 0.3086(4) 0.9006(3) 0.4664(2) 0.0445(11) Uani 1 1 d . . .
C45 C 0.2839(4) 0.8317(3) 0.5142(2) 0.0594(15) Uani 1 1 d . . .
H45A H 0.3057 0.7846 0.5038 0.089 Uiso 1 1 calc R . .
H45B H 0.2103 0.7969 0.5093 0.089 Uiso 1 1 calc R . .
H45C H 0.3194 0.8682 0.5611 0.089 Uiso 1 1 calc R . .
C46 C 0.2449(3) 0.7841(3) 0.35249(19) 0.0284(8) Uani 1 1 d . . .
C47 C 0.1860(3) 0.6973(3) 0.3703(2) 0.0353(9) Uani 1 1 d . . .
H47C H 0.1709 0.6941 0.4133 0.042 Uiso 1 1 calc R . .
C48 C 0.1503(3) 0.6149(3) 0.32148(19) 0.0295(8) Uani 1 1 d . . .
C49 C 0.2220(3) 0.7071(3) 0.24656(19) 0.0300(9) Uani 1 1 d . . .
C410 C 0.1295(4) 0.5408(3) 0.4606(2) 0.0594(14) Uani 1 1 d . . .
H41D H 0.2021 0.5843 0.4651 0.089 Uiso 1 1 calc R . .
H41E H 0.1214 0.4966 0.4926 0.089 Uiso 1 1 calc R . .
H41F H 0.0981 0.5796 0.4706 0.089 Uiso 1 1 calc R . .
C411 C 0.0795(4) 0.4829(3) 0.3901(2) 0.0482(11) Uani 1 1 d . . .
C412 C 0.0181(4) 0.3834(3) 0.3673(3) 0.0570(13) Uani 1 1 d . . .
H41G H -0.0066 0.3363 0.3948 0.068 Uiso 1 1 calc R . .
C413 C -0.0011(4) 0.3647(3) 0.2975(3) 0.0549(13) Uani 1 1 d . . .
C414 C -0.0632(5) 0.2688(4) 0.2483(3) 0.0720(17) Uani 1 1 d . . .
H41I H -0.0624 0.2796 0.2019 0.108 Uiso 1 1 calc R . .
H41J H -0.1335 0.2372 0.2523 0.108 Uiso 1 1 calc R . .
H41K H -0.0344 0.2267 0.2587 0.108 Uiso 1 1 calc R . .
Cl1 Cl 0.39934(7) 0.76546(7) 0.06761(5) 0.0313(2) Uani 1 1 d . . .
O1 O 0.3770(2) 0.7542(2) -0.00447(14) 0.0467(8) Uani 1 1 d . . .
O2 O 0.5084(2) 0.8177(2) 0.09512(15) 0.0453(7) Uani 1 1 d . . .
O3 O 0.3566(2) 0.8196(2) 0.09422(15) 0.0446(7) Uani 1 1 d . . .
O4 O 0.3564(2) 0.6714(2) 0.08586(16) 0.0487(8) Uani 1 1 d . . .
Cl2 Cl 0.44621(8) 0.69288(8) 0.40876(5) 0.0407(3) Uani 1 1 d . . .
O5 O 0.4034(4) 0.6847(4) 0.4642(2) 0.0606(16) Uani 0.656(4) 1 d P A 1
O6 O 0.3916(4) 0.7026(4) 0.3506(3) 0.0554(15) Uani 0.656(4) 1 d P A 1
O7 O 0.5512(4) 0.7761(3) 0.4273(2) 0.0488(13) Uani 0.656(4) 1 d P A 1
O8 O 0.4530(4) 0.6047(4) 0.3919(3) 0.0564(15) Uani 0.656(4) 1 d P A 1
O5' O 0.4762(8) 0.7009(7) 0.3503(5) 0.051(3) Uani 0.344(4) 1 d P A 2
O6' O 0.5020(8) 0.6830(8) 0.4621(5) 0.063(3) Uani 0.344(4) 1 d P A 2
O7' O 0.3393(8) 0.6098(7) 0.3905(5) 0.061(3) Uani 0.344(4) 1 d P A 2
O8' O 0.4325(7) 0.7806(7) 0.4256(5) 0.056(3) Uani 0.344(4) 1 d P A 2
Cl3 Cl 0.94376(18) 0.68090(12) 0.43174(9) 0.0983(6) Uani 1 1 d D . .
O9 O 0.9262(11) 0.6229(6) 0.3741(4) 0.301(8) Uani 1 1 d D . .
O10 O 0.9614(8) 0.7717(4) 0.4208(3) 0.229(5) Uani 1 1 d D . .
O11 O 1.0227(4) 0.6823(5) 0.4780(4) 0.134(2) Uani 1 1 d D . .
O12 O 0.8704(7) 0.6499(9) 0.4619(9) 0.341(10) Uani 1 1 d D . .
Cl4 Cl 1.0958(3) 1.1613(3) 0.0631(3) 0.184(3) Uani 0.745(7) 1 d PD . .
O13 O 1.1966(7) 1.2106(8) 0.0776(9) 0.217(7) Uani 0.745(7) 1 d PD . .
O14 O 1.0441(6) 1.2098(6) 0.0725(6) 0.162(4) Uani 0.745(7) 1 d PD . .
O15 O 1.0574(7) 1.0762(7) 0.0819(6) 0.172(5) Uani 0.745(7) 1 d PD . .
O16 O 1.0788(18) 1.1407(17) -0.0152(9) 0.391(15) Uani 0.745(7) 1 d PD . .
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
N11 Cu1 N46 130.94(14) . . ?
N11 Cu1 N44 136.93(14) . . ?
N46 Cu1 N44 78.85(13) . . ?
N11 Cu1 N13 78.15(13) . . ?
N46 Cu1 N13 126.77(16) . . ?
N44 Cu1 N13 110.58(13) . . ?
N16 Cu2 N21 132.85(15) . . ?
N16 Cu2 N23 134.68(14) . . ?
N21 Cu2 N23 78.63(13) . . ?
N16 Cu2 N14 77.95(14) . . ?
N21 Cu2 N14 127.29(17) . . ?
N23 Cu2 N14 110.53(14) . . ?
N31 Cu3 N26 134.00(14) . . ?
N31 Cu3 N24 134.19(14) . . ?
N26 Cu3 N24 78.52(13) . . ?
N31 Cu3 N33 78.58(13) . . ?
N26 Cu3 N33 123.13(14) . . ?
N24 Cu3 N33 112.93(12) . . ?
N36 Cu4 N41 135.10(14) . . ?
N36 Cu4 N43 131.62(14) . . ?
N41 Cu4 N43 78.39(12) . . ?
N36 Cu4 N34 78.75(12) . . ?
N41 Cu4 N34 123.30(13) . . ?
N43 Cu4 N34 114.52(12) . . ?
C12 N11 N12 105.3(3) . . ?
C12 N11 Cu1 136.5(3) . . ?
N12 N11 Cu1 115.6(3) . . ?
C14 N12 N11 109.8(4) . . ?
C14 N12 C16 134.3(4) . . ?
N11 N12 C16 115.9(3) . . ?
C16 N13 C19 116.2(4) . . ?
C16 N13 Cu1 115.4(3) . . ?
C19 N13 Cu1 128.3(3) . . ?
C18 N14 C19 116.1(4) . . ?
C18 N14 Cu2 115.7(3) . . ?
C19 N14 Cu2 128.2(3) . . ?
N16 N15 C111 109.6(3) . . ?
N16 N15 C18 117.1(3) . . ?
C111 N15 C18 133.2(4) . . ?
C113 N16 N15 106.3(3) . . ?
C113 N16 Cu2 136.4(3) . . ?
N15 N16 Cu2 114.9(3) . . ?
N11 C12 C13 111.0(4) . . ?
N11 C12 C11 120.3(4) . . ?
C13 C12 C11 128.7(4) . . ?
C14 C13 C12 106.7(4) . . ?
C13 C14 N12 107.2(4) . . ?
C13 C14 C15 128.5(5) . . ?
N12 C14 C15 124.2(4) . . ?
N13 C16 C17 123.8(4) . . ?
N13 C16 N12 113.6(4) . . ?
C17 C16 N12 122.6(4) . . ?
C16 C17 C18 114.8(4) . . ?
N14 C18 C17 123.5(4) . . ?
N14 C18 N15 112.9(4) . . ?
C17 C18 N15 123.6(4) . . ?
N13 C19 N17 117.4(4) . . ?
N13 C19 N14 125.2(4) . . ?
N17 C19 N14 117.2(4) . . ?
C112 C111 N15 106.6(4) . . ?
C112 C111 C110 129.1(5) . . ?
N15 C111 C110 124.3(4) . . ?
C111 C112 C113 106.8(4) . . ?
N16 C113 C112 110.5(4) . . ?
N16 C113 C114 121.0(4) . . ?
C112 C113 C114 128.4(4) . . ?
C22 N21 N22 105.6(3) . . ?
C22 N21 Cu2 138.5(3) . . ?
N22 N21 Cu2 114.2(2) . . ?
C24 N22 N21 111.0(3) . . ?
C24 N22 C26 131.9(3) . . ?
N21 N22 C26 117.0(3) . . ?
C26 N23 C29 116.7(3) . . ?
C26 N23 Cu2 115.7(3) . . ?
C29 N23 Cu2 127.0(3) . . ?
C29 N24 C28 117.2(3) . . ?
C29 N24 Cu3 127.3(3) . . ?
C28 N24 Cu3 114.7(2) . . ?
N26 N25 C211 110.7(3) . . ?
N26 N25 C28 116.8(3) . . ?
C211 N25 C28 132.5(3) . . ?
C213 N26 N25 106.0(3) . . ?
C213 N26 Cu3 137.3(3) . . ?
N25 N26 Cu3 115.0(2) . . ?
N21 C22 C23 110.7(4) . . ?
N21 C22 C21 119.7(4) . . ?
C23 C22 C21 129.6(4) . . ?
C24 C23 C22 107.9(4) . . ?
C23 C24 N22 104.7(4) . . ?
C23 C24 C25 129.1(4) . . ?
N22 C24 C25 126.1(4) . . ?
N23 C26 C27 123.4(4) . . ?
N23 C26 N22 113.2(3) . . ?
C27 C26 N22 123.4(3) . . ?
C26 C27 C28 115.0(3) . . ?
N24 C28 C27 123.4(3) . . ?
N24 C28 N25 113.7(3) . . ?
C27 C28 N25 123.0(3) . . ?
N27 C29 N24 118.5(4) . . ?
N27 C29 N23 117.2(4) . . ?
N24 C29 N23 124.3(3) . . ?
C212 C211 N25 105.0(4) . . ?
C212 C211 C210 129.6(4) . . ?
N25 C211 C210 125.3(4) . . ?
C211 C212 C213 107.8(4) . . ?
N26 C213 C212 110.5(4) . . ?
N26 C213 C214 119.0(4) . . ?
C212 C213 C214 130.5(4) . . ?
C32 N31 N32 105.7(3) . . ?
C32 N31 Cu3 138.3(3) . . ?
N32 N31 Cu3 115.5(2) . . ?
C34 N32 N31 110.3(3) . . ?
C34 N32 C36 133.1(3) . . ?
N31 N32 C36 116.5(3) . . ?
C36 N33 C39 117.0(3) . . ?
C36 N33 Cu3 114.7(2) . . ?
C39 N33 Cu3 127.7(3) . . ?
C38 N34 C39 116.9(3) . . ?
C38 N34 Cu4 114.8(2) . . ?
C39 N34 Cu4 127.8(2) . . ?
C311 N35 N36 110.5(3) . . ?
C311 N35 C38 132.7(3) . . ?
N36 N35 C38 116.7(3) . . ?
C313 N36 N35 105.8(3) . . ?
C313 N36 Cu4 138.8(3) . . ?
N35 N36 Cu4 115.1(2) . . ?
N31 C32 C33 110.8(4) . . ?
N31 C32 C31 119.9(4) . . ?
C33 C32 C31 129.3(4) . . ?
C34 C33 C32 107.1(4) . . ?
C33 C34 N32 106.0(4) . . ?
C33 C34 C35 128.4(4) . . ?
N32 C34 C35 125.5(4) . . ?
N33 C36 C37 123.0(3) . . ?
N33 C36 N32 114.0(3) . . ?
C37 C36 N32 122.9(3) . . ?
C38 C37 C36 115.4(3) . . ?
N34 C38 C37 123.2(4) . . ?
N34 C38 N35 114.0(3) . . ?
C37 C38 N35 122.8(3) . . ?
N34 C39 N37 117.7(3) . . ?
N34 C39 N33 124.5(3) . . ?
N37 C39 N33 117.8(3) . . ?
C312 C311 N35 104.9(3) . . ?
C312 C311 C310 128.8(4) . . ?
N35 C311 C310 126.3(4) . . ?
C311 C312 C313 108.2(4) . . ?
N36 C313 C312 110.6(4) . . ?
N36 C313 C314 119.5(4) . . ?
C312 C313 C314 129.9(4) . . ?
C42 N41 N42 105.7(3) . . ?
C42 N41 Cu4 137.6(3) . . ?
N42 N41 Cu4 115.3(2) . . ?
N41 N42 C44 110.8(3) . . ?
N41 N42 C46 116.5(3) . . ?
C44 N42 C46 132.7(3) . . ?
C46 N43 C49 116.4(3) . . ?
C46 N43 Cu4 115.2(2) . . ?
C49 N43 Cu4 127.9(2) . . ?
C48 N44 C49 116.7(3) . . ?
C48 N44 Cu1 115.6(2) . . ?
C49 N44 Cu1 127.4(3) . . ?
C411 N45 N46 110.9(3) . . ?
C411 N45 C48 131.9(3) . . ?
N46 N45 C48 117.2(3) . . ?
C413 N46 N45 105.5(4) . . ?
C413 N46 Cu1 138.7(3) . . ?
N45 N46 Cu1 113.6(2) . . ?
N41 C42 C43 110.2(4) . . ?
N41 C42 C41 119.5(4) . . ?
C43 C42 C41 130.3(4) . . ?
C44 C43 C42 108.1(4) . . ?
C43 C44 N42 105.2(4) . . ?
C43 C44 C45 129.1(4) . . ?
N42 C44 C45 125.5(4) . . ?
N43 C46 C47 123.6(3) . . ?
N43 C46 N42 113.5(3) . . ?
C47 C46 N42 122.9(3) . . ?
C46 C47 C48 115.4(3) . . ?
N44 C48 C47 123.0(3) . . ?
N44 C48 N45 113.4(3) . . ?
C47 C48 N45 123.6(3) . . ?
N47 C49 N43 118.0(4) . . ?
N47 C49 N44 117.3(4) . . ?
N43 C49 N44 124.7(3) . . ?
C412 C411 N45 104.6(4) . . ?
C412 C411 C410 129.8(4) . . ?
N45 C411 C410 125.3(4) . . ?
C413 C412 C411 107.6(4) . . ?
N46 C413 C412 111.4(4) . . ?
N46 C413 C414 119.6(5) . . ?
C412 C413 C414 129.0(5) . . ?
O1 Cl1 O4 109.80(19) . . ?
O1 Cl1 O3 109.28(19) . . ?
O4 Cl1 O3 109.49(19) . . ?
O1 Cl1 O2 108.86(19) . . ?
O4 Cl1 O2 109.63(18) . . ?
O3 Cl1 O2 109.76(18) . . ?
O6' Cl2 O5' 118.8(7) . . ?
O6' Cl2 O6 176.4(5) . . ?
O5' Cl2 O6 57.6(5) . . ?
O6' Cl2 O5 69.0(5) . . ?
O5' Cl2 O5 172.2(5) . . ?
O6 Cl2 O5 114.5(3) . . ?
O6' Cl2 O8 69.8(5) . . ?
O5' Cl2 O8 75.4(5) . . ?
O6 Cl2 O8 108.0(3) . . ?
O5 Cl2 O8 108.3(3) . . ?
O6' Cl2 O7 69.8(5) . . ?
O5' Cl2 O7 74.3(5) . . ?
O6 Cl2 O7 108.7(3) . . ?
O5 Cl2 O7 110.5(3) . . ?
O8 Cl2 O7 106.6(3) . . ?
O6' Cl2 O7' 110.5(6) . . ?
O5' Cl2 O7' 106.2(6) . . ?
O6 Cl2 O7' 71.1(5) . . ?
O5 Cl2 O7' 68.9(4) . . ?
O8 Cl2 O7' 74.4(4) . . ?
O7 Cl2 O7' 179.0(4) . . ?
O6' Cl2 O8' 111.7(6) . . ?
O5' Cl2 O8' 106.0(6) . . ?
O6 Cl2 O8' 70.7(4) . . ?
O5 Cl2 O8' 70.0(4) . . ?
O8 Cl2 O8' 176.7(4) . . ?
O7 Cl2 O8' 76.7(4) . . ?
O7' Cl2 O8' 102.3(5) . . ?
O12 Cl3 O9 115.5(9) . . ?
O12 Cl3 O10 105.4(7) . . ?
O9 Cl3 O10 111.1(5) . . ?
O12 Cl3 O11 103.4(6) . . ?
O9 Cl3 O11 106.8(7) . . ?
O10 Cl3 O11 114.6(5) . . ?
O15 Cl4 O13 114.3(6) . . ?
O15 Cl4 O14 113.2(5) . . ?
O13 Cl4 O14 119.7(7) . . ?
O15 Cl4 O16 107.2(11) . . ?
O13 Cl4 O16 95.6(10) . . ?
O14 Cl4 O16 103.7(11) . . ?
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 N11 1.965(3) . ?
Cu1 N46 1.995(4) . ?
Cu1 N44 2.064(3) . ?
Cu1 N13 2.080(3) . ?
Cu2 N16 1.978(3) . ?
Cu2 N21 1.994(4) . ?
Cu2 N23 2.066(3) . ?
Cu2 N14 2.080(4) . ?
Cu3 N31 1.955(3) . ?
Cu3 N26 1.979(3) . ?
Cu3 N24 2.082(3) . ?
Cu3 N33 2.085(3) . ?
Cu4 N36 1.969(3) . ?
Cu4 N41 1.979(3) . ?
Cu4 N43 2.075(3) . ?
Cu4 N34 2.085(3) . ?
N11 C12 1.319(5) . ?
N11 N12 1.383(5) . ?
N12 C14 1.365(6) . ?
N12 C16 1.403(5) . ?
N13 C16 1.333(5) . ?
N13 C19 1.342(5) . ?
N14 C18 1.328(5) . ?
N14 C19 1.345(6) . ?
N15 N16 1.364(5) . ?
N15 C111 1.388(6) . ?
N15 C18 1.406(5) . ?
N16 C113 1.312(5) . ?
N17 C19 1.344(6) . ?
C11 C12 1.487(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.346(7) . ?
C14 C15 1.505(7) . ?
C16 C17 1.374(6) . ?
C17 C18 1.398(6) . ?
C110 C111 1.497(7) . ?
C111 C112 1.340(7) . ?
C112 C113 1.400(6) . ?
C113 C114 1.480(6) . ?
N21 C22 1.314(6) . ?
N21 N22 1.385(4) . ?
N22 C24 1.381(5) . ?
N22 C26 1.400(5) . ?
N23 C26 1.341(5) . ?
N23 C29 1.349(5) . ?
N24 C29 1.336(5) . ?
N24 C28 1.337(5) . ?
N25 N26 1.374(5) . ?
N25 C211 1.385(5) . ?
N25 C28 1.399(5) . ?
N26 C213 1.322(5) . ?
N27 C29 1.335(5) . ?
C21 C22 1.511(7) . ?
C22 C23 1.393(7) . ?
C23 C24 1.372(6) . ?
C24 C25 1.484(6) . ?
C26 C27 1.382(5) . ?
C27 C28 1.383(5) . ?
C210 C211 1.488(7) . ?
C211 C212 1.370(6) . ?
C212 C213 1.387(7) . ?
C213 C214 1.497(7) . ?
N31 C32 1.324(5) . ?
N31 N32 1.384(4) . ?
N32 C34 1.376(5) . ?
N32 C36 1.395(5) . ?
N33 C36 1.329(5) . ?
N33 C39 1.349(5) . ?
N34 C38 1.335(5) . ?
N34 C39 1.345(5) . ?
N35 C311 1.379(5) . ?
N35 N36 1.387(4) . ?
N35 C38 1.401(5) . ?
N36 C313 1.313(5) . ?
N37 C39 1.346(5) . ?
C31 C32 1.498(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.369(6) . ?
C34 C35 1.491(6) . ?
C36 C37 1.393(5) . ?
C37 C38 1.383(5) . ?
C310 C311 1.481(6) . ?
C311 C312 1.367(6) . ?
C312 C313 1.383(6) . ?
C313 C314 1.501(6) . ?
N41 C42 1.330(5) . ?
N41 N42 1.373(4) . ?
N42 C44 1.379(5) . ?
N42 C46 1.405(5) . ?
N43 C46 1.336(5) . ?
N43 C49 1.338(5) . ?
N44 C48 1.336(5) . ?
N44 C49 1.340(5) . ?
N45 C411 1.382(5) . ?
N45 N46 1.384(4) . ?
N45 C48 1.400(5) . ?
N46 C413 1.313(6) . ?
N47 C49 1.335(5) . ?
C41 C42 1.496(6) . ?
C42 C43 1.382(6) . ?
C43 C44 1.365(6) . ?
C44 C45 1.493(6) . ?
C46 C47 1.371(5) . ?
C47 C48 1.379(5) . ?
C410 C411 1.485(7) . ?
C411 C412 1.380(6) . ?
C412 C413 1.379(7) . ?
C413 C414 1.500(7) . ?
Cl1 O1 1.423(3) . ?
Cl1 O4 1.436(3) . ?
Cl1 O3 1.438(3) . ?
Cl1 O2 1.444(3) . ?
Cl2 O6' 1.327(9) . ?
Cl2 O5' 1.355(9) . ?
Cl2 O6 1.388(5) . ?
Cl2 O5 1.401(5) . ?
Cl2 O8 1.472(5) . ?
Cl2 O7 1.474(5) . ?
Cl2 O7' 1.493(10) . ?
Cl2 O8' 1.528(10) . ?
Cl3 O12 1.302(8) . ?
Cl3 O9 1.332(8) . ?
Cl3 O10 1.383(6) . ?
Cl3 O11 1.387(6) . ?
Cl4 O15 1.319(8) . ?
Cl4 O13 1.327(9) . ?
Cl4 O14 1.374(8) . ?
Cl4 O16 1.552(16) . ?
