#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005145.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_7005145
loop_
_publ_author_name
'Bernhardt, Paul V.'
'Bramley, Richard'
'Geue, Rodney J.'
'Ralph, Stephen F.'
'Sargeson, Alan M.'
_publ_section_title
;
 An expanded cavity hexaamine cage for copper(II).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1244
_journal_page_last               1249
_journal_paper_doi               10.1039/b617153b
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H24 Cl2 Cu1 N6 O4'
_chemical_formula_sum            'C22 H50 Cl2 Cu N6 O9'
_chemical_formula_weight         677.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-01-17T17:09:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.828(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1288(2)
_cell_length_b                   17.4431(3)
_cell_length_c                   17.6656(3)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.419
_cell_measurement_theta_min      2.607
_cell_measurement_wavelength     0.71073
_cell_volume                     3075.31(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_orient_matrix_UB_11      -0.0198782457
_diffrn_orient_matrix_UB_12      0.0380583403
_diffrn_orient_matrix_UB_13      0.006787319
_diffrn_orient_matrix_UB_21      -0.0681004724
_diffrn_orient_matrix_UB_22      -0.0115362462
_diffrn_orient_matrix_UB_23      -0.0071652
_diffrn_orient_matrix_UB_31      0.0035613545
_diffrn_orient_matrix_UB_32      -0.0086116831
_diffrn_orient_matrix_UB_33      0.0395660031
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25895
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.94
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.08
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1003P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.189
_reflns_number_gt                3851
_reflns_number_total             5404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617153b.txt
_cod_data_source_block           cu_cage
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8055(5) 0.1777(3) 0.0683(3) 0.0544(14) Uani 1 1 d . A .
H1A H 0.7557 0.1711 0.0174 0.082 Uiso 1 1 d R . .
H1B H 0.8729 0.1385 0.0785 0.082 Uiso 1 1 d R . .
H1C H 0.8475 0.2272 0.0724 0.082 Uiso 1 1 d R . .
C2 C 0.7082(4) 0.1710(2) 0.1270(2) 0.0366(11) Uani 1 1 d D . .
C3 C 0.6512(5) 0.0890(3) 0.1203(3) 0.0425(15) Uani 0.836(5) 1 d PD A 1
H3A H 0.6341 0.0755 0.0662 0.051 Uiso 0.836(5) 1 d PR A 1
H3B H 0.7179 0.0535 0.1461 0.051 Uiso 0.836(5) 1 d PR A 1
C4 C 0.6012(5) 0.2320(3) 0.1050(3) 0.0433(15) Uani 0.836(5) 1 d PD A 1
H4A H 0.5412 0.2157 0.059 0.052 Uiso 0.836(5) 1 d PR A 1
H4B H 0.6449 0.2787 0.0925 0.052 Uiso 0.836(5) 1 d PR A 1
C5 C 0.7933(4) 0.1840(4) 0.2053(2) 0.0393(14) Uani 0.836(5) 1 d PD A 1
H5A H 0.8264 0.2363 0.2094 0.047 Uiso 0.836(5) 1 d PR A 1
H5B H 0.8704 0.1504 0.2088 0.047 Uiso 0.836(5) 1 d PR A 1
C6 C 0.4102(4) 0.0674(5) 0.0859(3) 0.051(2) Uani 0.836(5) 1 d PD A 1
H6A H 0.4273 0.0203 0.06 0.061 Uiso 0.836(5) 1 d PR A 1
H6B H 0.4075 0.1088 0.0489 0.061 Uiso 0.836(5) 1 d PR A 1
C7 C 0.5636(5) 0.3271(3) 0.1981(3) 0.0416(14) Uani 0.836(5) 1 d PD A 1
H7A H 0.5531 0.3629 0.1555 0.05 Uiso 0.836(5) 1 d PR A 1
H7B H 0.6581 0.3255 0.2201 0.05 Uiso 0.836(5) 1 d PR A 1
C8 C 0.8005(5) 0.1035(4) 0.3177(3) 0.0448(17) Uani 0.836(5) 1 d PD A 1
H8A H 0.8204 0.0619 0.285 0.054 Uiso 0.836(5) 1 d PR A 1
H8B H 0.8853 0.1248 0.3427 0.054 Uiso 0.836(5) 1 d PR A 1
C9 C 0.2764(4) 0.0565(4) 0.1126(3) 0.0426(15) Uani 0.836(5) 1 d PD A 1
H9A H 0.285 0.0194 0.1548 0.051 Uiso 0.836(5) 1 d PR A 1
C10 C 0.4806(6) 0.3571(3) 0.2560(3) 0.0409(15) Uani 0.836(5) 1 d PD A 1
H10A H 0.385 0.3484 0.2374 0.049 Uiso 0.836(5) 1 d PR A 1
C11 C 0.7293(4) 0.0758(3) 0.3818(3) 0.0383(14) Uani 0.836(5) 1 d PD A 1
H11A H 0.7034 0.119 0.4116 0.046 Uiso 0.836(5) 1 d PR A 1
C12 C 0.2174(7) 0.1311(4) 0.1354(3) 0.0586(19) Uani 0.836(5) 1 d PD A 1
H12A H 0.1254 0.1194 0.1398 0.07 Uiso 0.836(5) 1 d PR A 1
H12B H 0.2149 0.1702 0.0961 0.07 Uiso 0.836(5) 1 d PR A 1
C13 C 0.5234(7) 0.3207(3) 0.3344(3) 0.0387(16) Uani 0.836(5) 1 d PD A 1
H13A H 0.62 0.3242 0.3487 0.046 Uiso 0.836(5) 1 d PR A 1
H13B H 0.4841 0.3498 0.3718 0.046 Uiso 0.836(5) 1 d PR A 1
C14 C 0.6060(4) 0.0275(3) 0.3516(4) 0.0379(15) Uani 0.836(5) 1 d PD A 1
H14A H 0.626 -0.0097 0.3143 0.045 Uiso 0.836(5) 1 d PR A 1
H14B H 0.5849 -0.001 0.3952 0.045 Uiso 0.836(5) 1 d PR A 1
C15 C 0.1760(5) 0.0258(4) 0.0437(3) 0.078(2) Uani 1 1 d D . .
H15A H 0.2127 -0.0207 0.0269 0.117 Uiso 1 1 d R A .
H15B H 0.161 0.0617 0.0019 0.117 Uiso 1 1 d R . .
H15C H 0.0926 0.0148 0.0603 0.117 Uiso 1 1 d R . .
C16 C 0.5073(5) 0.4438(3) 0.2690(4) 0.0683(17) Uani 1 1 d D . .
H16A H 0.4844 0.4688 0.2201 0.102 Uiso 1 1 d R A .
H16B H 0.5995 0.4538 0.2899 0.102 Uiso 1 1 d R . .
H16C H 0.4514 0.4631 0.3034 0.102 Uiso 1 1 d R . .
C17 C 0.8296(5) 0.0256(4) 0.4351(3) 0.0689(18) Uani 1 1 d D . .
H17A H 0.7864 0.0048 0.4749 0.103 Uiso 1 1 d R A .
H17B H 0.9035 0.0572 0.4577 0.103 Uiso 1 1 d R . .
H17C H 0.8618 -0.0155 0.4071 0.103 Uiso 1 1 d R . .
C18 C 0.4052(5) 0.0922(3) 0.3786(3) 0.0312(13) Uani 0.836(5) 1 d PD A 1
H18A H 0.4651 0.1106 0.4237 0.037 Uiso 0.836(5) 1 d PR A 1
H18B H 0.3641 0.0453 0.393 0.037 Uiso 0.836(5) 1 d PR A 1
C19 C 0.2160(4) 0.1307(3) 0.2739(2) 0.0382(14) Uani 0.836(5) 1 d PD A 1
H19A H 0.2049 0.0756 0.2681 0.046 Uiso 0.836(5) 1 d PR A 1
H19B H 0.1275 0.1534 0.268 0.046 Uiso 0.836(5) 1 d PR A 1
C20 C 0.3443(4) 0.2318(2) 0.3564(3) 0.0301(12) Uani 0.836(5) 1 d PD A 1
H20A H 0.2831 0.263 0.3215 0.036 Uiso 0.836(5) 1 d PR A 1
H20B H 0.3454 0.2518 0.4078 0.036 Uiso 0.836(5) 1 d PR A 1
C21 C 0.2923(4) 0.1500(2) 0.3548(2) 0.0334(10) Uani 1 1 d D . .
C22 C 0.1943(5) 0.1436(3) 0.4120(3) 0.0492(13) Uani 1 1 d . A .
H22A H 0.1595 0.0923 0.4108 0.074 Uiso 1 1 d R . .
H22B H 0.1217 0.179 0.3981 0.074 Uiso 1 1 d R . .
H22C H 0.2403 0.1551 0.4629 0.074 Uiso 1 1 d R . .
C3' C 0.590(2) 0.1207(14) 0.0933(5) 0.034(7) Uiso 0.164(5) 1 d PD A 2
H3C H 0.5234 0.153 0.0624 0.041 Uiso 0.164(5) 1 d PR A 2
H3D H 0.62 0.0834 0.0593 0.041 Uiso 0.164(5) 1 d PR A 2
C4' C 0.6587(15) 0.2500(5) 0.1476(19) 0.043(8) Uiso 0.164(5) 1 d PD A 2
H4C H 0.7209 0.2713 0.1903 0.052 Uiso 0.164(5) 1 d PR A 2
H4D H 0.6579 0.2836 0.1038 0.052 Uiso 0.164(5) 1 d PR A 2
C5' C 0.780(2) 0.1395(15) 0.2036(4) 0.033(7) Uiso 0.164(5) 1 d PD A 2
H5C H 0.7803 0.0839 0.2021 0.04 Uiso 0.164(5) 1 d PR A 2
H5D H 0.8725 0.1565 0.2104 0.04 Uiso 0.164(5) 1 d PR A 2
C6' C 0.3994(16) 0.0441(14) 0.1068(15) 0.025(8) Uiso 0.164(5) 1 d PD A 2
H6C H 0.3813 -0.0027 0.1329 0.03 Uiso 0.164(5) 1 d PR A 2
H6D H 0.4223 0.0285 0.0579 0.03 Uiso 0.164(5) 1 d PR A 2
C7' C 0.484(3) 0.3242(10) 0.2010(13) 0.039(7) Uiso 0.164(5) 1 d PD A 2
H7C H 0.3874 0.325 0.1951 0.047 Uiso 0.164(5) 1 d PR A 2
H7D H 0.5091 0.3648 0.1685 0.047 Uiso 0.164(5) 1 d PR A 2
C8' C 0.781(3) 0.1208(12) 0.3419(9) 0.020(7) Uiso 0.164(5) 1 d PD A 2
H8C H 0.7652 0.1513 0.3853 0.024 Uiso 0.164(5) 1 d PR A 2
H8D H 0.8776 0.1189 0.3449 0.024 Uiso 0.164(5) 1 d PR A 2
C9' C 0.2673(17) 0.0875(11) 0.0885(12) 0.048(11) Uiso 0.164(5) 1 d PD A 2
H9B H 0.2728 0.1351 0.0597 0.058 Uiso 0.164(5) 1 calc PR A 2
C10' C 0.537(3) 0.3573(5) 0.2802(10) 0.029(8) Uiso 0.164(5) 1 d PD A 2
H10B H 0.6342 0.3529 0.2836 0.035 Uiso 0.164(5) 1 d PR A 2
C11' C 0.7342(19) 0.0405(14) 0.3584(9) 0.054(10) Uiso 0.164(5) 1 d PD A 2
H11B H 0.7476 0.0039 0.3183 0.065 Uiso 0.164(5) 1 d PR A 2
C12' C 0.215(3) 0.0984(13) 0.1637(13) 0.033(7) Uiso 0.164(5) 1 d PD A 2
H12C H 0.121 0.1118 0.1518 0.039 Uiso 0.164(5) 1 d PR A 2
H12D H 0.2219 0.0504 0.1918 0.039 Uiso 0.164(5) 1 d PR A 2
C13' C 0.478(3) 0.3241(4) 0.3467(14) 0.022(8) Uiso 0.164(5) 1 d PD A 2
H13C H 0.5439 0.3353 0.3917 0.027 Uiso 0.164(5) 1 d PR A 2
H13D H 0.3916 0.3442 0.3545 0.027 Uiso 0.164(5) 1 d PR A 2
C14' C 0.5942(19) 0.043(2) 0.3789(12) 0.039(10) Uiso 0.164(5) 1 d PD A 2
H14C H 0.5699 -0.0093 0.387 0.047 Uiso 0.164(5) 1 d PR A 2
H14D H 0.5953 0.0702 0.4271 0.047 Uiso 0.164(5) 1 d PR A 2
C18' C 0.362(2) 0.0724(6) 0.354(2) 0.057(12) Uiso 0.164(5) 1 d PD A 2
H18C H 0.394 0.0612 0.4081 0.068 Uiso 0.164(5) 1 d PR A 2
H18D H 0.299 0.0323 0.3342 0.068 Uiso 0.164(5) 1 d PR A 2
C19' C 0.2179(19) 0.1808(16) 0.2788(4) 0.036(7) Uiso 0.164(5) 1 d PD A 2
H19C H 0.1293 0.158 0.2702 0.044 Uiso 0.164(5) 1 d PR A 2
H19D H 0.2071 0.2359 0.2821 0.044 Uiso 0.164(5) 1 d PR A 2
C20' C 0.388(3) 0.2128(15) 0.3903(9) 0.047(9) Uiso 0.164(5) 1 d PD A 2
H20C H 0.3382 0.256 0.4056 0.056 Uiso 0.164(5) 1 d PR A 2
H20D H 0.4423 0.1918 0.4362 0.056 Uiso 0.164(5) 1 d PR A 2
N1 N 0.5216(3) 0.25043(19) 0.16720(18) 0.0343(8) Uani 1 1 d D . .
H1 H 0.4368 0.2569 0.141 0.041 Uiso 1 1 d R A .
N2 N 0.7254(3) 0.1657(2) 0.27195(18) 0.0361(9) Uani 1 1 d D . .
H2 H 0.741 0.209 0.3009 0.043 Uiso 1 1 d R A .
N3 N 0.5233(3) 0.0793(2) 0.15041(19) 0.0400(9) Uani 1 1 d D . .
H3 H 0.535 0.0333 0.1749 0.048 Uiso 1 1 d R A .
N4 N 0.4823(3) 0.23929(19) 0.3391(2) 0.0373(9) Uani 1 1 d D . .
H4 H 0.5382 0.2202 0.3806 0.045 Uiso 1 1 d R A .
N5 N 0.4845(3) 0.07178(19) 0.31838(18) 0.0318(8) Uani 1 1 d D . .
H5 H 0.4341 0.0366 0.2882 0.038 Uiso 1 1 d R A .
N6 N 0.2832(4) 0.1613(2) 0.21175(18) 0.0422(10) Uani 1 1 d D . .
H6 H 0.2613 0.2119 0.2083 0.051 Uiso 1 1 d R A .
Cu1 Cu 0.50612(4) 0.16061(3) 0.24333(3) 0.0286(2) Uani 1 1 d . A .
Cl1 Cl 0.15290(17) 0.32681(10) 0.06839(8) 0.0562(6) Uani 0.846(5) 1 d PD B 1
O1 O 0.1155(4) 0.40348(17) 0.0583(2) 0.0586(13) Uani 0.846(5) 1 d PD B 1
O2 O 0.0772(4) 0.2817(2) 0.01012(18) 0.0578(13) Uani 0.846(5) 1 d PD B 1
O3 O 0.2893(3) 0.3184(3) 0.0634(3) 0.0871(18) Uani 0.846(5) 1 d PD B 1
O4 O 0.1319(6) 0.3000(3) 0.1402(2) 0.099(3) Uani 0.846(5) 1 d PD B 1
Cl1' Cl 0.1474(16) 0.3613(10) 0.1216(10) 0.143(8) Uiso 0.154(5) 1 d PD B 2
O1' O 0.176(3) 0.4225(11) 0.1732(16) 0.128(14) Uiso 0.154(5) 1 d PD B 2
O2' O 0.254(3) 0.351(2) 0.081(2) 0.25(4) Uiso 0.154(5) 1 d PD B 2
O3' O 0.129(2) 0.2943(10) 0.1623(12) 0.021(5) Uiso 0.154(5) 1 d PD B 2
O4' O 0.030(3) 0.3772(17) 0.0699(16) 0.153(19) Uiso 0.154(5) 1 d PD B 2
Cl2 Cl 0.93364(13) 0.35025(8) 0.36469(7) 0.0569(4) Uani 1 1 d D . .
O5 O 0.8477(10) 0.4003(6) 0.3192(6) 0.062(5) Uiso 0.283(6) 1 d PD C 1
O6 O 0.8617(11) 0.2942(5) 0.3973(7) 0.047(4) Uiso 0.283(6) 1 d PD C 1
O7 O 1.0188(12) 0.3898(7) 0.4219(5) 0.080(5) Uiso 0.283(6) 1 d PD C 1
O8 O 1.0143(12) 0.3121(6) 0.3174(6) 0.062(4) Uiso 0.283(6) 1 d PD C 1
O5' O 0.8885(10) 0.2750(3) 0.3567(6) 0.052(4) Uiso 0.283(6) 1 d PD C 2
O6' O 0.8839(12) 0.3875(6) 0.4238(5) 0.079(5) Uiso 0.283(6) 1 d PD C 2
O7' O 1.0737(4) 0.3527(7) 0.3782(7) 0.071(7) Uiso 0.283(6) 1 d PD C 2
O8' O 0.8862(10) 0.3902(6) 0.2951(4) 0.050(4) Uiso 0.283(6) 1 d PD C 2
O5" O 0.8575(11) 0.4173(5) 0.3707(8) 0.040(4) Uiso 0.217(6) 1 d PD C 3
O6" O 0.9042(17) 0.3227(10) 0.2894(5) 0.100(9) Uiso 0.217(6) 1 d PD C 3
O7" O 1.0696(5) 0.3672(9) 0.3848(11) 0.109(17) Uiso 0.217(6) 1 d PD C 3
O8" O 0.8970(19) 0.2947(8) 0.4152(10) 0.117(12) Uiso 0.217(6) 1 d PD C 3
O5# O 1.0592(8) 0.3627(8) 0.4091(8) 0.028(4) Uiso 0.217(6) 1 d PD C 4
O6# O 0.8808(15) 0.4180(6) 0.3307(10) 0.075(7) Uiso 0.217(6) 1 d PD C 4
O7# O 0.9400(19) 0.2941(9) 0.3091(8) 0.094(8) Uiso 0.217(6) 1 d PD C 4
O8# O 0.8473(13) 0.3225(12) 0.4144(8) 0.085(8) Uiso 0.217(6) 1 d PD C 4
O9 O 0.1493(4) 0.4279(2) 0.2477(3) 0.0813(13) Uani 1 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 0 '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 0.006 '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
C5 C2 C4 113.5(4) . . ?
C3' C2 C5' 111.3(14) . . ?
C3' C2 C4' 110.0(13) . . ?
C5' C2 C4' 103.9(14) . . ?
C5 C2 C3 110.9(4) . . ?
C4 C2 C3 112.8(4) . . ?
C5 C2 C1 105.8(3) . . ?
C4 C2 C1 106.4(3) . . ?
C3' C2 C1 109.2(7) . . ?
C5' C2 C1 111.0(7) . . ?
C4' C2 C1 111.3(8) . . ?
C3 C2 C1 106.9(4) . . ?
N3 C3 C2 114.5(4) . . ?
N1 C4 C2 114.2(4) . . ?
N2 C5 C2 114.9(4) . . ?
N3 C6 C9 113.0(4) . . ?
N1 C7 C10 113.6(4) . . ?
N2 C8 C11 112.0(4) . . ?
C12 C9 C6 112.8(6) . . ?
C12 C9 C15 105.7(4) . . ?
C6 C9 C15 107.5(4) . . ?
C13 C10 C7 111.4(5) . . ?
C13 C10 C16 105.0(4) . . ?
C7 C10 C16 109.4(4) . . ?
C8 C11 C14 112.3(5) . . ?
C8 C11 C17 106.8(3) . . ?
C14 C11 C17 108.4(4) . . ?
N6 C12 C9 114.0(4) . . ?
N4 C13 C10 114.3(4) . . ?
N5 C14 C11 115.1(4) . . ?
N5 C18 C21 115.6(3) . . ?
N6 C19 C21 112.7(3) . . ?
N4 C20 C21 114.4(3) . . ?
C19' C21 C18' 118.0(16) . . ?
C19' C21 C20' 107.0(17) . . ?
C18' C21 C20' 112.2(18) . . ?
C20 C21 C18 111.9(4) . . ?
C19' C21 C22 109.1(6) . . ?
C20 C21 C22 108.4(3) . . ?
C18' C21 C22 106.7(6) . . ?
C20' C21 C22 102.6(4) . . ?
C18 C21 C22 107.9(3) . . ?
C20 C21 C19 109.9(4) . . ?
C18 C21 C19 110.1(4) . . ?
C22 C21 C19 108.5(3) . . ?
N3 C3' C2 115.5(6) . . ?
N1 C4' C2 114.6(6) . . ?
N2 C5' C2 115.0(6) . . ?
N3 C6' C9' 122.4(14) . . ?
N1 C7' C10' 128.4(14) . . ?
N2 C8' C11' 123.8(14) . . ?
C12' C9' C6' 107(2) . . ?
C12' C9' C15 105.5(9) . . ?
C6' C9' C15 100.9(7) . . ?
C13' C10' C7' 116(2) . . ?
C13' C10' C16 112.2(11) . . ?
C7' C10' C16 102.9(8) . . ?
C8' C11' C14' 110(3) . . ?
C8' C11' C17 98.9(6) . . ?
C14' C11' C17 105.4(9) . . ?
N6 C12' C9' 113.3(11) . . ?
N4 C13' C10' 106.7(10) . . ?
N5 C14' C11' 116.8(14) . . ?
N5 C18' C21 115.3(6) . . ?
N6 C19' C21 113.6(5) . . ?
N4 C20' C21 113.5(5) . . ?
C4' N1 C7' 114.0(13) . . ?
C7 N1 C4 107.9(4) . . ?
C7 N1 Cu1 119.3(3) . . ?
C4' N1 Cu1 108.8(10) . . ?
C7' N1 Cu1 109.7(12) . . ?
C4 N1 Cu1 114.7(3) . . ?
C5' N2 C8' 111.8(12) . . ?
C8 N2 C5 108.9(4) . . ?
C5' N2 Cu1 107.6(9) . . ?
C8 N2 Cu1 120.0(3) . . ?
C8' N2 Cu1 113.2(11) . . ?
C5 N2 Cu1 114.2(2) . . ?
C6 N3 C3 110.2(4) . . ?
C6' N3 C3' 106.7(12) . . ?
C6 N3 Cu1 120.9(3) . . ?
C6' N3 Cu1 119.1(11) . . ?
C3 N3 Cu1 112.2(3) . . ?
C3' N3 Cu1 107.2(9) . . ?
C13 N4 C20 112.2(4) . . ?
C13' N4 C20' 102.7(14) . . ?
C13 N4 Cu1 118.6(3) . . ?
C20 N4 Cu1 109.3(3) . . ?
C13' N4 Cu1 133.7(9) . . ?
C20' N4 Cu1 115.7(6) . . ?
C18 N5 C14 110.8(4) . . ?
C14' N5 C18' 105.7(17) . . ?
C18 N5 Cu1 114.1(3) . . ?
C14 N5 Cu1 118.0(3) . . ?
C14' N5 Cu1 124.0(13) . . ?
C18' N5 Cu1 117.0(7) . . ?
C12' N6 C19' 113.4(15) . . ?
C19 N6 C12 110.4(4) . . ?
C12' N6 Cu1 119.4(11) . . ?
C19 N6 Cu1 112.6(3) . . ?
C19' N6 Cu1 111.7(8) . . ?
C12 N6 Cu1 120.0(3) . . ?
N5 Cu1 N1 178.25(12) . . ?
N5 Cu1 N2 95.52(11) . . ?
N1 Cu1 N2 86.20(12) . . ?
N5 Cu1 N3 91.49(14) . . ?
N1 Cu1 N3 88.79(13) . . ?
N2 Cu1 N3 89.57(12) . . ?
N5 Cu1 N4 86.42(13) . . ?
N1 Cu1 N4 93.26(13) . . ?
N2 Cu1 N4 92.10(12) . . ?
N3 Cu1 N4 177.44(11) . . ?
N5 Cu1 N6 87.20(12) . . ?
N1 Cu1 N6 91.07(13) . . ?
N2 Cu1 N6 177.12(13) . . ?
N3 Cu1 N6 91.29(12) . . ?
N4 Cu1 N6 87.14(12) . . ?
O1 Cl1 O4 110.9(3) . . ?
O1 Cl1 O3 109.9(3) . . ?
O4 Cl1 O3 109.0(3) . . ?
O1 Cl1 O2 109.8(2) . . ?
O4 Cl1 O2 109.1(3) . . ?
O3 Cl1 O2 108.2(3) . . ?
O2' Cl1' O4' 109.5(5) . . ?
O2' Cl1' O1' 109.5(5) . . ?
O4' Cl1' O1' 109.5(5) . . ?
O2' Cl1' O3' 109.7(5) . . ?
O4' Cl1' O3' 109.2(5) . . ?
O1' Cl1' O3' 109.4(5) . . ?
O6# Cl2 O5# 111.0(4) . . ?
O5 Cl2 O7 111.0(4) . . ?
O6# Cl2 O7# 110.6(4) . . ?
O5# Cl2 O7# 111.0(4) . . ?
O5' Cl2 O6' 111.2(4) . . ?
O7" Cl2 O6" 110.9(4) . . ?
O5 Cl2 O6 111.0(4) . . ?
O7 Cl2 O6 110.4(4) . . ?
O5' Cl2 O7' 110.7(4) . . ?
O6' Cl2 O7' 110.1(4) . . ?
O7" Cl2 O8" 109.9(4) . . ?
O6" Cl2 O8" 109.3(4) . . ?
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
C1 C2 1.552(6) . ?
C2 C5 1.517(4) . ?
C2 C4 1.521(4) . ?
C2 C3' 1.523(6) . ?
C2 C5' 1.525(6) . ?
C2 C4' 1.531(6) . ?
C2 C3 1.540(4) . ?
C3 N3 1.492(4) . ?
C4 N1 1.505(4) . ?
C5 N2 1.495(4) . ?
C6 N3 1.486(4) . ?
C6 C9 1.521(5) . ?
C7 N1 1.480(4) . ?
C7 C10 1.523(5) . ?
C8 N2 1.484(4) . ?
C8 C11 1.521(4) . ?
C9 C12 1.515(5) . ?
C9 C15 1.542(5) . ?
C10 C13 1.518(5) . ?
C10 C16 1.547(5) . ?
C11 C14 1.526(4) . ?
C11 C17 1.536(4) . ?
C12 N6 1.496(4) . ?
C13 N4 1.486(4) . ?
C14 N5 1.487(4) . ?
C15 C9' 1.546(7) . ?
C16 C10' 1.544(7) . ?
C17 C11' 1.546(7) . ?
C18 N5 1.482(4) . ?
C18 C21 1.529(4) . ?
C19 N6 1.486(4) . ?
C19 C21 1.541(4) . ?
C20 N4 1.486(4) . ?
C20 C21 1.521(4) . ?
C21 C19' 1.521(6) . ?
C21 C18' 1.525(6) . ?
C21 C20' 1.528(6) . ?
C21 C22 1.538(6) . ?
C3' N3 1.492(6) . ?
C4' N1 1.488(6) . ?
C5' N2 1.483(6) . ?
C6' N3 1.489(6) . ?
C6' C9' 1.524(6) . ?
C7' N1 1.493(6) . ?
C7' C10' 1.524(6) . ?
C8' N2 1.490(6) . ?
C8' C11' 1.522(6) . ?
C9' C12' 1.522(6) . ?
C10' C13' 1.521(6) . ?
C11' C14' 1.523(6) . ?
C12' N6 1.483(6) . ?
C13' N4 1.487(6) . ?
C14' N5 1.489(6) . ?
C18' N5 1.491(6) . ?
C19' N6 1.491(6) . ?
C20' N4 1.494(6) . ?
N1 Cu1 2.088(3) . ?
N2 Cu1 2.194(4) . ?
N3 Cu1 2.198(4) . ?
N4 Cu1 2.224(4) . ?
N5 Cu1 2.075(3) . ?
N6 Cu1 2.231(4) . ?
Cl1 O1 1.393(3) . ?
Cl1 O4 1.401(3) . ?
Cl1 O3 1.407(3) . ?
Cl1 O2 1.413(3) . ?
Cl1' O2' 1.399(5) . ?
Cl1' O4' 1.401(5) . ?
Cl1' O1' 1.401(5) . ?
Cl1' O3' 1.401(5) . ?
O1' O9 1.39(3) . ?
Cl2 O5 1.388(4) . ?
Cl2 O5' 1.389(4) . ?
Cl2 O6# 1.391(4) . ?
Cl2 O5# 1.393(4) . ?
Cl2 O7 1.394(4) . ?
Cl2 O7" 1.394(5) . ?
Cl2 O7# 1.396(4) . ?
Cl2 O6' 1.395(4) . ?
Cl2 O6" 1.398(5) . ?
Cl2 O6 1.401(4) . ?
Cl2 O7' 1.399(4) . ?
Cl2 O8" 1.409(5) . ?
