#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327240.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_4327240
loop_
_publ_author_name
'Zhi-Min Liu'
'Yu Liu'
'Sheng-Run Zheng'
'Zhi-Quan Yu'
'Mei Pan'
'Cheng-Yong Su'
_publ_section_title
;
 Assembly of Trigonal and Tetragonal Prismatic Cages from Octahedral Metal
 Ions and a Flexible Molecular Clip
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5814
_journal_page_last               5816
_journal_paper_doi               10.1021/ic062270+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C51 H43 Cl11 Cu N8 O16'
_chemical_formula_weight         1477.42
_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                100.76(2)
_cell_angle_beta                 91.57(2)
_cell_angle_gamma                108.96(3)
_cell_formula_units_Z            2
_cell_length_a                   12.320(4)
_cell_length_b                   14.443(4)
_cell_length_c                   19.498(5)
_cell_measurement_reflns_used    7916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6451
_cell_measurement_theta_min      2.8679
_cell_volume                     3209.0(17)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  Gemini
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31100
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.7686
_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    1.529
_exptl_crystal_description       Block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14230
_refine_ls_number_restraints     545
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+15.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                7019
_reflns_number_total             14230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622702Bsi20061129_111444_1.cif
_cod_data_source_block           Compd2
_cod_original_cell_volume        3209.0(16)
_cod_database_code               4327240
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 0.57110(6) 0.83825(6) 0.66647(4) 0.0451(2) Uani 1 1 d . . .
N1 N 0.7456(4) 0.8996(4) 0.6855(3) 0.0423(12) Uani 1 1 d . . .
N2 N 0.9122(4) 1.1185(3) 0.8722(3) 0.0391(12) Uani 1 1 d . G .
N3 N 0.8409(5) 1.2913(4) 1.1944(3) 0.0478(14) Uani 1 1 d . G .
N4 N 0.4219(4) 1.2887(4) 1.3085(3) 0.0452(13) Uani 1 1 d . . .
N5 N 0.6039(4) 1.2242(4) 1.3519(3) 0.0479(14) Uani 1 1 d . . .
N6 N 0.5653(4) 0.9668(4) 0.6418(3) 0.0430(12) Uani 1 1 d . . .
N7 N 0.4311(4) 1.1683(4) 0.7722(3) 0.0442(12) Uani 1 1 d . G .
N8 N 0.3546(4) 1.3111(4) 1.0972(3) 0.0436(13) Uani 1 1 d . G .
C1 C 0.8125(5) 0.8467(5) 0.6589(4) 0.0468(16) Uani 1 1 d . . .
H1A H 0.7784 0.7862 0.6253 0.056 Uiso 1 1 calc R G .
C2 C 0.9298(6) 0.8783(5) 0.6793(4) 0.0510(17) Uani 1 1 d . . .
H2A H 0.9748 0.8392 0.6601 0.061 Uiso 1 1 calc R . .
C3 C 0.9807(5) 0.9661(5) 0.7272(4) 0.0478(16) Uani 1 1 d . . .
H3A H 1.0604 0.9873 0.7428 0.057 Uiso 1 1 calc R G .
C4 C 0.9126(5) 1.0238(4) 0.7527(3) 0.0407(14) Uani 1 1 d . . .
C5 C 0.7969(5) 0.9874(4) 0.7303(3) 0.0409(14) Uani 1 1 d . . .
H5A H 0.7508 1.0266 0.7473 0.049 Uiso 1 1 calc R G .
C6 C 0.9632(5) 1.1215(5) 0.8047(3) 0.0456(15) Uani 1 1 d . . .
H6A H 1.0475 1.1371 0.8129 0.055 Uiso 1 1 calc R G .
H6B H 0.9501 1.1756 0.7848 0.055 Uiso 1 1 calc R . .
C7 C 0.9528(5) 1.0845(4) 0.9265(3) 0.0379(14) Uani 1 1 d . . .
C8 C 0.8781(5) 1.0906(4) 0.9861(3) 0.0388(14) Uani 1 1 d . . .
H8A H 0.8364 1.0219 0.9939 0.047 Uiso 1 1 calc R . .
C9 C 0.7906(5) 1.1355(5) 0.9596(3) 0.0412(14) Uani 1 1 d . . .
H9A H 0.7106 1.0869 0.9565 0.049 Uiso 1 1 calc R G .
C10 C 0.8213(5) 1.1516(5) 0.8879(4) 0.0438(15) Uani 1 1 d . G .
C11 C 0.8010(6) 1.2345(5) 1.0116(3) 0.0477(16) Uani 1 1 d . . .
H11A H 0.7490 1.2678 0.9945 0.057 Uiso 1 1 calc R . .
C12 C 0.9248(6) 1.3027(5) 1.0219(3) 0.0427(15) Uani 1 1 d . . .
H12A H 0.9480 1.3688 1.0136 0.051 Uiso 1 1 calc R G .
C13 C 0.9989(5) 1.2621(4) 1.0437(3) 0.0388(14) Uani 1 1 d . . .
H13 H 1.0797 1.2966 1.0513 0.047 Uiso 1 1 calc R . .
C14 C 0.9453(5) 1.1585(4) 1.0552(3) 0.0395(14) Uani 1 1 d . . .
H14A H 1.0048 1.1326 1.0723 0.047 Uiso 1 1 calc R G .
C15 C 0.8546(6) 1.1588(5) 1.1082(3) 0.0478(16) Uani 1 1 d . . .
H15A H 0.8138 1.0888 1.1136 0.057 Uiso 1 1 calc R . .
C16 C 0.7655(6) 1.2025(6) 1.0808(4) 0.0568(19) Uani 1 1 d . . .
H16A H 0.6867 1.1509 1.0732 0.068 Uiso 1 1 calc R G .
C17 C 0.7690(7) 1.2901(7) 1.1389(4) 0.070(2) Uani 1 1 d . G .
C18 C 0.9014(6) 1.2251(5) 1.1796(4) 0.0509(17) Uani 1 1 d . . .
C19 C 0.8568(6) 1.3608(5) 1.2610(4) 0.0542(18) Uani 1 1 d . . .
H19A H 0.8316 1.4172 1.2543 0.065 Uiso 1 1 calc R G .
H19B H 0.9397 1.3882 1.2781 0.065 Uiso 1 1 calc R . .
C20 C 0.6581(6) 1.2150(6) 1.4096(4) 0.063(2) Uani 1 1 d . . .
H20A H 0.6131 1.1816 1.4422 0.076 Uiso 1 1 calc R . .
C21 C 0.7749(6) 1.2515(7) 1.4235(4) 0.072(2) Uani 1 1 d . . .
H21A H 0.8107 1.2454 1.4654 0.086 Uiso 1 1 calc R . .
C22 C 0.8403(6) 1.2982(6) 1.3747(4) 0.066(2) Uani 1 1 d . . .
H22A H 0.9221 1.3222 1.3826 0.079 Uiso 1 1 calc R G .
C23 C 0.7884(6) 1.3101(5) 1.3154(4) 0.0501(17) Uani 1 1 d . . .
C24 C 0.6686(5) 1.2718(4) 1.3062(3) 0.0431(15) Uani 1 1 d . . .
H24A H 0.6306 1.2796 1.2657 0.052 Uiso 1 1 calc R G .
C25 C 0.6320(6) 1.0064(6) 0.5939(4) 0.064(2) Uani 1 1 d . . .
H25A H 0.6805 0.9729 0.5717 0.077 Uiso 1 1 calc R G .
C26 C 0.6316(8) 1.0950(6) 0.5762(5) 0.088(3) Uani 1 1 d . . .
H26A H 0.6773 1.1206 0.5410 0.105 Uiso 1 1 calc R . .
C27 C 0.5645(7) 1.1452(6) 0.6099(5) 0.071(2) Uani 1 1 d . . .
H27A H 0.5656 1.2069 0.5991 0.085 Uiso 1 1 calc R G .
C28 C 0.4982(5) 1.0175(5) 0.6734(3) 0.0447(15) Uani 1 1 d . . .
H28A H 0.4504 0.9898 0.7070 0.054 Uiso 1 1 calc R G .
C29 C 0.4959(5) 1.1068(5) 0.6593(3) 0.0454(15) Uani 1 1 d . . .
C30 C 0.4183(6) 1.1592(6) 0.6960(4) 0.0540(17) Uani 1 1 d . . .
H30A H 0.4374 1.2267 0.6853 0.065 Uiso 1 1 calc R G .
H30B H 0.3370 1.1210 0.6779 0.065 Uiso 1 1 calc R . .
C31 C 0.5195(5) 1.2439(5) 0.8159(4) 0.0461(15) Uani 1 1 d . . .
C32 C 0.5079(5) 1.2288(4) 0.8906(3) 0.0405(14) Uani 1 1 d . . .
H32A H 0.5765 1.2145 0.9082 0.049 Uiso 1 1 calc R . .
C33 C 0.3974(5) 1.1340(4) 0.8840(3) 0.0393(14) Uani 1 1 d . . .
H33A H 0.4201 1.0780 0.8959 0.047 Uiso 1 1 calc R G .
C34 C 0.3507(5) 1.1070(5) 0.8087(4) 0.0435(15) Uani 1 1 d . G .
C35 C 0.3126(5) 1.1574(4) 0.9353(3) 0.0403(14) Uani 1 1 d . . .
H35A H 0.2407 1.0985 0.9322 0.048 Uiso 1 1 calc R . .
C36 C 0.2869(5) 1.2468(4) 0.9190(3) 0.0390(14) Uani 1 1 d . . .
H36A H 0.2107 1.2455 0.9082 0.047 Uiso 1 1 calc R G .
C37 C 0.3779(6) 1.3263(4) 0.9208(3) 0.0448(15) Uani 1 1 d . . .
H37A H 0.3726 1.3861 0.9095 0.054 Uiso 1 1 calc R . .
C38 C 0.4911(5) 1.3161(4) 0.9419(3) 0.0420(15) Uani 1 1 d . . .
H38A H 0.5567 1.3796 0.9438 0.050 Uiso 1 1 calc R G .
C39 C 0.4824(5) 1.2851(4) 1.0135(3) 0.0421(14) Uani 1 1 d . . .
H39A H 0.5556 1.2756 1.0286 0.051 Uiso 1 1 calc R . .
C40 C 0.3801(5) 1.1880(4) 1.0091(3) 0.0377(13) Uani 1 1 d . . .
H40A H 0.4087 1.1334 1.0176 0.045 Uiso 1 1 calc R G .
C41 C 0.3084(5) 1.2114(5) 1.0663(4) 0.0443(15) Uani 1 1 d . G .
C42 C 0.4547(6) 1.3603(5) 1.0699(4) 0.0501(17) Uani 1 1 d . . .
C43 C 0.3079(7) 1.3619(5) 1.1545(4) 0.060(2) Uani 1 1 d . . .
H43A H 0.2250 1.3239 1.1544 0.072 Uiso 1 1 calc R G .
H43B H 0.3146 1.4292 1.1466 0.072 Uiso 1 1 calc R . .
C44 C 0.3684(5) 1.2873(5) 1.2474(4) 0.0476(16) Uani 1 1 d . . .
H44A H 0.3282 1.2241 1.2181 0.057 Uiso 1 1 calc R G .
C45 C 0.3679(6) 1.3724(5) 1.2242(4) 0.0494(17) Uani 1 1 d . . .
C46 C 0.4263(7) 1.4636(5) 1.2670(5) 0.063(2) Uani 1 1 d . . .
H46A H 0.4292 1.5235 1.2524 0.076 Uiso 1 1 calc R G .
C47 C 0.4797(7) 1.4683(5) 1.3301(5) 0.067(2) Uani 1 1 d . . .
H47A H 0.5178 1.5316 1.3599 0.080 Uiso 1 1 calc R . .
C48 C 0.4790(6) 1.3815(5) 1.3513(4) 0.0559(19) Uani 1 1 d . . .
H48A H 0.5178 1.3857 1.3951 0.067 Uiso 1 1 calc R G .
O1 O 1.0350(4) 1.0560(3) 0.9232(2) 0.0477(11) Uani 1 1 d U . .
O2 O 0.7750(4) 1.1877(4) 0.8492(3) 0.0573(12) Uani 1 1 d U . .
O3 O 0.9776(6) 1.2240(4) 1.2185(3) 0.0784(16) Uani 1 1 d U . .
O4 O 0.7230(6) 1.3542(6) 1.1372(4) 0.104(2) Uani 1 1 d U . .
O5 O 0.5921(4) 1.3104(4) 0.7953(3) 0.0591(13) Uani 1 1 d U . .
O6 O 0.2616(4) 1.0450(4) 0.7809(3) 0.0601(13) Uani 1 1 d U . .
O7 O 0.5078(5) 1.4491(3) 1.0897(3) 0.0736(16) Uani 1 1 d U . .
O8 O 0.2230(4) 1.1533(4) 1.0844(3) 0.0631(14) Uani 1 1 d U . .
C49 C -0.052(2) 1.084(2) 0.4856(14) 0.101(4) Uani 0.40 1 d PU A 1
H49A H 0.0031 1.0495 0.4693 0.121 Uiso 0.40 1 calc PR A 1
Cl1 Cl -0.0765(8) 1.0653(7) 0.5675(5) 0.120(3) Uani 0.35 1 d PU A 1
Cl2 Cl -0.1608(6) 1.0388(5) 0.4283(4) 0.0884(19) Uani 0.35 1 d PU A 1
Cl3 Cl 0.0279(6) 1.2180(5) 0.4973(3) 0.0797(17) Uani 0.35 1 d PU A 1
C50 C -0.8094(12) 0.3419(8) 0.6815(8) 0.114(3) Uani 0.60 1 d PDU B 2
H50A H -0.7613 0.3461 0.6410 0.137 Uiso 0.60 1 calc PR B 2
Cl4 Cl -0.7238(5) 0.4349(6) 0.7578(4) 0.110(2) Uani 0.45 1 d PDU B 2
Cl5 Cl -0.9340(6) 0.3716(5) 0.6595(4) 0.1060(19) Uani 0.45 1 d PDU B 2
Cl6 Cl -0.8250(7) 0.2349(6) 0.7047(4) 0.105(2) Uani 0.45 1 d PDU B 2
Cl4' Cl -0.7438(15) 0.3589(16) 0.7585(9) 0.131(4) Uani 0.20 1 d PDU C 3
Cl5' Cl -0.8143(15) 0.4232(11) 0.6364(8) 0.117(3) Uani 0.20 1 d PDU D 3
Cl6' Cl -0.8723(14) 0.2107(10) 0.6724(9) 0.097(4) Uani 0.20 1 d PDU E 3
C51 C -1.1350(6) 0.4177(5) 0.8487(4) 0.0542(17) Uani 1 1 d U . .
H51A H -1.1870 0.3472 0.8306 0.065 Uiso 1 1 calc R . .
Cl7 Cl -0.99350(17) 0.41803(17) 0.86310(13) 0.0769(6) Uani 1 1 d U . .
Cl8 Cl -1.14097(18) 0.48889(16) 0.78578(11) 0.0696(6) Uani 1 1 d U . .
Cl9 Cl -1.18221(15) 0.46630(13) 0.92808(10) 0.0575(5) Uani 1 1 d U . .
Cl18 Cl 0.4962(2) 0.9040(2) 0.83993(16) 0.0413(6) Uani 0.70 1 d PDU F 1
O13 O 0.4827(5) 0.8042(4) 0.8491(3) 0.0471(14) Uani 0.70 1 d PDU F 1
O14 O 0.3941(4) 0.9098(4) 0.8107(3) 0.0274(11) Uani 0.70 1 d PDU F 1
O15 O 0.5844(6) 0.9271(5) 0.7919(4) 0.0509(15) Uani 0.70 1 d PDU F 1
O16 O 0.5354(7) 0.9703(6) 0.9047(4) 0.0460(18) Uani 0.70 1 d PDU F 1
Cl19 Cl 0.5342(8) 0.9375(7) 0.8425(6) 0.078(2) Uani 0.30 1 d PDU G 2
O20 O 0.510(2) 0.9494(17) 0.9121(10) 0.053(3) Uani 0.30 1 d PDU G 2
O19 O 0.5798(15) 1.0349(11) 0.8242(9) 0.074(3) Uani 0.30 1 d PDU G 2
O18 O 0.6653(15) 0.9434(16) 0.8716(11) 0.108(5) Uani 0.30 1 d PDU G 2
O17 O 0.5358(15) 0.8682(13) 0.7872(8) 0.071(3) Uani 0.30 1 d PDU G 2
Cl16 Cl 0.6030(4) 1.7046(4) 0.4898(2) 0.0669(11) Uani 0.60 1 d PU H 1
O12 O 0.5853(6) 1.7790(4) 0.5390(3) 0.0780(15) Uani 1 1 d U H 1
O11 O 0.6037(7) 1.7181(5) 0.4205(3) 0.0976(18) Uani 1 1 d U H 1
O10 O 0.6694(6) 1.6593(5) 0.5083(4) 0.1002(18) Uani 1 1 d U H 1
O9 O 0.4763(11) 1.6381(9) 0.4782(6) 0.113(3) Uani 0.60 1 d PU H 1
Cl17 Cl 0.6361(7) 1.7488(5) 0.4807(4) 0.0706(16) Uani 0.40 1 d PU I 2
O9' O 0.7241(13) 1.8278(11) 0.4754(8) 0.080(3) Uani 0.40 1 d PU I 2
C52 C 0.2138(9) 1.4920(6) 0.4275(5) 0.121(3) Uani 1 1 d DU J 1
H52A H 0.2969 1.4996 0.4360 0.145 Uiso 1 1 calc R J 1
Cl10 Cl 0.2192(6) 1.6045(3) 0.3992(2) 0.0812(17) Uani 0.40 1 d PDU J 1
Cl11 Cl 0.1643(7) 1.4768(5) 0.5029(4) 0.0823(17) Uani 0.40 1 d PDU J 1
Cl12 Cl 0.1656(4) 1.3957(3) 0.3553(2) 0.0669(9) Uani 0.80 1 d PDU J 1
Cl15 Cl 0.3223(6) 1.5850(5) 0.4498(5) 0.152(3) Uani 0.50 1 d PDU K 2
Cl14 Cl 0.1032(8) 1.4859(7) 0.4833(5) 0.121(3) Uani 0.40 1 d PDU L 2
Cl13 Cl 0.1776(13) 1.3927(10) 0.3717(7) 0.156(4) Uani 0.50 1 d PDU M 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'
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
N4 Cu1 N6 179.5(2) 2_677 .
N4 Cu1 N1 89.8(2) 2_677 .
N6 Cu1 N1 89.8(2) . .
N4 Cu1 N5 89.7(2) 2_677 2_677
N6 Cu1 N5 90.7(2) . 2_677
N1 Cu1 N5 179.4(2) . 2_677
N4 Cu1 O17 80.3(5) 2_677 .
N6 Cu1 O17 99.6(5) . .
N1 Cu1 O17 94.8(4) . .
N5 Cu1 O17 84.8(5) 2_677 .
N4 Cu1 O12 93.0(2) 2_677 1_545
N6 Cu1 O12 87.2(2) . 1_545
N1 Cu1 O12 91.6(2) . 1_545
N5 Cu1 O12 88.7(2) 2_677 1_545
O17 Cu1 O12 170.7(4) . 1_545
C5 N1 C1 117.9(5) . .
C5 N1 Cu1 122.0(4) . .
C1 N1 Cu1 119.7(4) . .
C10 N2 C7 113.5(5) . .
C10 N2 C6 122.8(6) . .
C7 N2 C6 123.6(5) . .
C17 N3 C18 114.2(6) . .
C17 N3 C19 122.2(6) . .
C18 N3 C19 123.5(6) . .
C44 N4 C48 117.3(6) . .
C44 N4 Cu1 121.0(4) . 2_677
C48 N4 Cu1 121.5(5) . 2_677
C20 N5 C24 118.1(6) . .
C20 N5 Cu1 119.9(4) . 2_677
C24 N5 Cu1 122.0(5) . 2_677
C25 N6 C28 117.7(6) . .
C25 N6 Cu1 119.8(4) . .
C28 N6 Cu1 122.5(4) . .
C31 N7 C34 113.5(5) . .
C31 N7 C30 122.9(6) . .
C34 N7 C30 123.5(6) . .
C41 N8 C42 113.1(5) . .
C41 N8 C43 125.0(5) . .
C42 N8 C43 121.9(5) . .
N1 C1 C2 121.8(6) . .
N1 C1 H1A 119.1 . .
C2 C1 H1A 119.1 . .
C3 C2 C1 119.9(6) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 118.6(6) . .
C2 C3 H3A 120.7 . .
C4 C3 H3A 120.7 . .
C5 C4 C3 118.1(6) . .
C5 C4 C6 120.5(5) . .
C3 C4 C6 121.3(6) . .
N1 C5 C4 123.6(5) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
N2 C6 C4 112.1(5) . .
N2 C6 H6A 109.2 . .
C4 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C4 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O1 C7 N2 122.9(5) . .
O1 C7 C8 128.6(6) . .
N2 C7 C8 108.5(5) . .
C7 C8 C14 113.6(5) . .
C7 C8 C9 104.0(5) . .
C14 C8 C9 109.6(5) . .
C7 C8 H8A 109.8 . .
C14 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
C10 C9 C8 105.6(5) . .
C10 C9 C11 112.7(5) . .
C8 C9 C11 109.0(5) . .
C10 C9 H9A 109.8 . .
C8 C9 H9A 109.8 . .
C11 C9 H9A 109.8 . .
O2 C10 N2 124.7(6) . .
O2 C10 C9 126.9(6) . .
N2 C10 C9 108.4(6) . .
C12 C11 C16 109.4(6) . .
C12 C11 C9 109.3(5) . .
C16 C11 C9 104.8(5) . .
C12 C11 H11A 111.1 . .
C16 C11 H11A 111.1 . .
C9 C11 H11A 111.1 . .
C13 C12 C11 114.0(5) . .
C13 C12 H12A 123.0 . .
C11 C12 H12A 123.0 . .
C12 C13 C14 114.8(5) . .
C12 C13 H13 122.6 . .
C14 C13 H13 122.6 . .
C13 C14 C15 108.6(5) . .
C13 C14 C8 108.9(5) . .
C15 C14 C8 106.0(5) . .
C13 C14 H14A 111.1 . .
C15 C14 H14A 111.1 . .
C8 C14 H14A 111.1 . .
C18 C15 C14 115.0(6) . .
C18 C15 C16 103.9(5) . .
C14 C15 C16 109.5(5) . .
C18 C15 H15A 109.4 . .
C14 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
C17 C16 C11 112.7(6) . .
C17 C16 C15 105.1(6) . .
C11 C16 C15 108.9(5) . .
C17 C16 H16A 110.0 . .
C11 C16 H16A 110.0 . .
C15 C16 H16A 110.0 . .
O4 C17 N3 124.2(8) . .
O4 C17 C16 128.1(8) . .
N3 C17 C16 107.6(7) . .
O3 C18 N3 123.5(7) . .
O3 C18 C15 128.0(7) . .
N3 C18 C15 108.4(7) . .
N3 C19 C23 111.4(5) . .
N3 C19 H19A 109.4 . .
C23 C19 H19A 109.4 . .
N3 C19 H19B 109.4 . .
C23 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
N5 C20 C21 122.8(7) . .
N5 C20 H20A 118.6 . .
C21 C20 H20A 118.6 . .
C20 C21 C22 118.2(8) . .
C20 C21 H21A 120.9 . .
C22 C21 H21A 120.9 . .
C23 C22 C21 120.9(7) . .
C23 C22 H22A 119.6 . .
C21 C22 H22A 119.6 . .
C22 C23 C24 116.8(6) . .
C22 C23 C19 122.5(6) . .
C24 C23 C19 120.7(7) . .
N5 C24 C23 123.2(7) . .
N5 C24 H24A 118.4 . .
C23 C24 H24A 118.4 . .
N6 C25 C26 121.6(6) . .
N6 C25 H25A 119.2 . .
C26 C25 H25A 119.2 . .
C27 C26 C25 119.2(7) . .
C27 C26 H26A 120.4 . .
C25 C26 H26A 120.4 . .
C26 C27 C29 120.5(7) . .
C26 C27 H27A 119.8 . .
C29 C27 H27A 119.8 . .
N6 C28 C29 123.5(6) . .
N6 C28 H28A 118.2 . .
C29 C28 H28A 118.2 . .
C27 C29 C28 117.5(6) . .
C27 C29 C30 121.6(6) . .
C28 C29 C30 120.9(6) . .
N7 C30 C29 111.7(6) . .
N7 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
N7 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 107.9 . .
O5 C31 N7 123.8(6) . .
O5 C31 C32 127.6(6) . .
N7 C31 C32 108.6(5) . .
C31 C32 C38 114.6(5) . .
C31 C32 C33 103.8(5) . .
C38 C32 C33 109.1(4) . .
C31 C32 H32A 109.7 . .
C38 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
C34 C33 C35 113.8(5) . .
C34 C33 C32 105.7(5) . .
C35 C33 C32 109.7(5) . .
C34 C33 H33A 109.2 . .
C35 C33 H33A 109.2 . .
C32 C33 H33A 109.2 . .
O6 C34 N7 123.2(6) . .
O6 C34 C33 129.0(6) . .
N7 C34 C33 107.7(5) . .
C36 C35 C33 107.5(5) . .
C36 C35 C40 108.8(5) . .
C33 C35 C40 105.1(5) . .
C36 C35 H35A 111.7 . .
C33 C35 H35A 111.7 . .
C40 C35 H35A 111.7 . .
C37 C36 C35 114.9(6) . .
C37 C36 H36A 122.5 . .
C35 C36 H36A 122.5 . .
C36 C37 C38 115.2(6) . .
C36 C37 H37A 122.4 . .
C38 C37 H37A 122.4 . .
C37 C38 C32 109.0(5) . .
C37 C38 C39 107.8(5) . .
C32 C38 C39 105.6(5) . .
C37 C38 H38A 111.4 . .
C32 C38 H38A 111.4 . .
C39 C38 H38A 111.4 . .
C42 C39 C40 103.8(5) . .
C42 C39 C38 112.5(5) . .
C40 C39 C38 110.2(5) . .
C42 C39 H39A 110.1 . .
C40 C39 H39A 110.1 . .
C38 C39 H39A 110.1 . .
C41 C40 C39 105.4(5) . .
C41 C40 C35 112.3(5) . .
C39 C40 C35 109.5(5) . .
C41 C40 H40A 109.8 . .
C39 C40 H40A 109.8 . .
C35 C40 H40A 109.8 . .
O8 C41 N8 123.9(6) . .
O8 C41 C40 127.2(6) . .
N8 C41 C40 108.9(5) . .
O7 C42 N8 123.1(6) . .
O7 C42 C39 128.3(6) . .
N8 C42 C39 108.6(5) . .
N8 C43 C45 112.7(6) . .
N8 C43 H43A 109.0 . .
C45 C43 H43A 109.0 . .
N8 C43 H43B 109.0 . .
C45 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
N4 C44 C45 124.2(6) . .
N4 C44 H44A 117.9 . .
C45 C44 H44A 117.9 . .
C46 C45 C44 117.5(8) . .
C46 C45 C43 122.9(7) . .
C44 C45 C43 119.6(6) . .
C47 C46 C45 120.2(7) . .
C47 C46 H46A 119.9 . .
C45 C46 H46A 119.9 . .
C46 C47 C48 120.6(7) . .
C46 C47 H47A 119.7 . .
C48 C47 H47A 119.7 . .
N4 C48 C47 120.1(7) . .
N4 C48 H48A 119.9 . .
C47 C48 H48A 119.9 . .
Cl2 C49 Cl1 116.5(16) . .
Cl2 C49 Cl3 117.2(17) . .
Cl1 C49 Cl3 104.9(15) . .
Cl2 C49 H49A 105.7 . .
Cl1 C49 H49A 105.7 . .
Cl3 C49 H49A 105.7 . .
Cl6 C50 Cl5 119.6(9) . .
Cl6 C50 Cl4 103.1(8) . .
Cl5 C50 Cl4 109.5(8) . .
Cl6 C50 H50A 108.0 . .
Cl5 C50 H50A 108.0 . .
Cl4 C50 H50A 108.0 . .
Cl8 C51 Cl7 109.8(4) . .
Cl8 C51 Cl9 110.3(4) . .
Cl7 C51 Cl9 110.3(4) . .
Cl8 C51 H51A 108.8 . .
Cl7 C51 H51A 108.8 . .
Cl9 C51 H51A 108.8 . .
O16 Cl18 O14 112.0(5) . .
O16 Cl18 O13 108.7(5) . .
O14 Cl18 O13 111.9(4) . .
O16 Cl18 O15 109.1(5) . .
O14 Cl18 O15 109.1(4) . .
O13 Cl18 O15 105.9(4) . .
O17 Cl19 O20 142.1(15) . .
O17 Cl19 O19 108.4(13) . .
O20 Cl19 O19 109.5(14) . .
O17 Cl19 O18 89.3(10) . .
O20 Cl19 O18 86.8(14) . .
O19 Cl19 O18 91.6(11) . .
Cl19 O17 Cu1 145.0(13) . .
O10 Cl16 O12 118.4(5) . .
O10 Cl16 O11 116.6(5) . .
O12 Cl16 O11 116.2(5) . .
O10 Cl16 O9 112.5(7) . .
O12 Cl16 O9 94.8(6) . .
O11 Cl16 O9 92.2(6) . .
Cl11 C52 Cl12 119.8(6) . .
Cl11 C52 Cl10 117.8(6) . .
Cl12 C52 Cl10 107.0(6) . .
Cl11 C52 H52A 103.2 . .
Cl12 C52 H52A 103.2 . .
Cl10 C52 H52A 103.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.010(6) 2_677
Cu1 N6 2.025(5) .
Cu1 N1 2.034(5) .
Cu1 N5 2.040(5) 2_677
Cu1 O17 2.392(16) .
Cu1 O12 2.504(5) 1_545
N1 C5 1.344(8) .
N1 C1 1.347(7) .
N2 C10 1.375(8) .
N2 C7 1.393(8) .
N2 C6 1.476(7) .
N3 C17 1.373(10) .
N3 C18 1.388(9) .
N3 C19 1.451(8) .
N4 C44 1.339(9) .
N4 C48 1.387(8) .
N4 Cu1 2.010(6) 2_677
N5 C20 1.344(10) .
N5 C24 1.346(8) .
N5 Cu1 2.040(5) 2_677
N6 C25 1.345(8) .
N6 C28 1.361(7) .
N7 C31 1.390(8) .
N7 C34 1.405(8) .
N7 C30 1.467(8) .
N8 C41 1.374(8) .
N8 C42 1.384(8) .
N8 C43 1.456(8) .
C1 C2 1.389(9) .
C1 H1A 0.9500 .
C2 C3 1.372(9) .
C2 H2A 0.9500 .
C3 C4 1.404(8) .
C3 H3A 0.9500 .
C4 C5 1.376(8) .
C4 C6 1.505(9) .
C5 H5A 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O1 1.211(7) .
C7 C8 1.509(8) .
C8 C14 1.543(9) .
C8 C9 1.548(9) .
C8 H8A 1.0000 .
C9 C10 1.498(9) .
C9 C11 1.557(9) .
C9 H9A 1.0000 .
C10 O2 1.217(8) .
C11 C12 1.507(9) .
C11 C16 1.536(9) .
C11 H11A 1.0000 .
C12 C13 1.334(9) .
C12 H12A 0.9500 .
C13 C14 1.489(8) .
C13 H13 0.9500 .
C14 C15 1.542(8) .
C14 H14A 1.0000 .
C15 C18 1.512(10) .
C15 C16 1.559(10) .
C15 H15A 1.0000 .
C16 C17 1.521(10) .
C16 H16A 1.0000 .
C17 O4 1.237(10) .
C18 O3 1.196(9) .
C19 C23 1.520(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.361(10) .
C20 H20A 0.9500 .
C21 C22 1.393(10) .
C21 H21A 0.9500 .
C22 C23 1.371(11) .
C22 H22A 0.9500 .
C23 C24 1.390(9) .
C24 H24A 0.9500 .
C25 C26 1.388(11) .
C25 H25A 0.9500 .
C26 C27 1.372(10) .
C26 H26A 0.9500 .
C27 C29 1.374(9) .
C27 H27A 0.9500 .
C28 C29 1.377(9) .
C28 H28A 0.9500 .
C29 C30 1.518(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 O5 1.220(7) .
C31 C32 1.517(9) .
C32 C38 1.529(8) .
C32 C33 1.567(8) .
C32 H32A 1.0000 .
C33 C34 1.495(9) .
C33 C35 1.539(8) .
C33 H33A 1.0000 .
C34 O6 1.203(7) .
C35 C36 1.511(8) .
C35 C40 1.553(9) .
C35 H35A 1.0000 .
C36 C37 1.313(8) .
C36 H36A 0.9500 .
C37 C38 1.504(9) .
C37 H37A 0.9500 .
C38 C39 1.541(9) .
C38 H38A 1.0000 .
C39 C42 1.523(9) .
C39 C40 1.537(8) .
C39 H39A 1.0000 .
C40 C41 1.498(8) .
C40 H40A 1.0000 .
C41 O8 1.222(7) .
C42 O7 1.216(7) .
C43 C45 1.488(11) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.388(9) .
C44 H44A 0.9500 .
C45 C46 1.375(10) .
C46 C47 1.358(12) .
C46 H46A 0.9500 .
C47 C48 1.390(11) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 Cl2 1.59(3) .
C49 Cl1 1.69(3) .
C49 Cl3 1.83(3) .
C49 H49A 1.0000 .
C50 Cl6 1.643(12) .
C50 Cl5 1.785(12) .
C50 Cl4 1.837(13) .
C50 H50A 1.0000 .
C51 Cl8 1.755(7) .
C51 Cl7 1.757(7) .
C51 Cl9 1.771(7) .
C51 H51A 1.0000 .
Cl18 O16 1.400(9) .
Cl18 O14 1.401(5) .
Cl18 O13 1.442(6) .
Cl18 O15 1.451(6) .
Cl19 O17 1.331(16) .
Cl19 O20 1.388(17) .
Cl19 O19 1.452(14) .
Cl19 O18 1.668(17) .
Cl16 O10 1.284(8) .
Cl16 O12 1.378(6) .
Cl16 O11 1.401(8) .
Cl16 O9 1.528(13) .
Cl17 O9' 1.317(15) .
C52 Cl11 1.630(10) .
C52 Cl12 1.720(10) .
C52 Cl10 1.793(10) .
C52 H52A 1.0000 .
