#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180364 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203325.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_7203325
loop_
_publ_author_name
'Dawe, Louise N.'
'Abedin, Tareque S. M.'
'Kelly, Timothy L.'
'Thompson, Laurence K.'
'Miller, David O.'
'Zhao, Liang'
'Wilson, Claire'
'Leech, Michael A.'
'Howard, Judith A. K.'
_publ_section_title
;
 Self-assembled polymetallic square grids ([2 ? 2] M4, [3 ? 3] M9) and
 trigonal bipyramidal clusters (M5)?structural and magnetic properties
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2645
_journal_paper_doi               10.1039/b602595a
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C52 H48 Cl4 Cu4 N20 O28.13'
_chemical_formula_weight         1799.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9608(10)
_cell_length_b                   17.0907(9)
_cell_length_c                   21.2188(11)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      21.25
_cell_volume                     7185.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       ω-scan
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88214
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         16521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+14.1854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                14833
_reflns_number_total             16521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602595a.txt
_cod_data_source_block           l3m(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7203325
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
C2 C 0.90391(15) 0.47019(16) 0.91523(12) 0.0278(5) Uani 1 1 d . . .
H2 H 0.9038 0.4610 0.8720 0.033 Uiso 1 1 calc R . .
C3 C 0.91866(16) 0.54540(16) 0.93868(13) 0.0316(6) Uani 1 1 d . . .
H3 H 0.9289 0.5854 0.9117 0.038 Uiso 1 1 calc R . .
C4 C 0.91779(15) 0.55930(16) 1.00251(14) 0.0307(6) Uani 1 1 d . . .
H4 H 0.9269 0.6091 1.0191 0.037 Uiso 1 1 calc R . .
C5 C 0.90320(14) 0.49812(15) 1.04215(12) 0.0248(5) Uani 1 1 d . . .
H5 H 0.9021 0.5065 1.0853 0.030 Uiso 1 1 calc R . .
C6 C 0.89031(12) 0.42463(14) 1.01591(11) 0.0198(4) Uani 1 1 d . . .
C7 C 0.87379(12) 0.35443(14) 1.05236(11) 0.0185(4) Uani 1 1 d . . .
C11 C 0.82758(11) 0.17361(14) 0.99675(11) 0.0174(4) Uani 1 1 d . . .
C13 C 0.80910(12) 0.09223(14) 1.01320(11) 0.0186(4) Uani 1 1 d . . .
C14 C 0.80383(13) 0.06858(15) 1.07482(12) 0.0234(5) Uani 1 1 d . . .
H14 H 0.8106 0.1039 1.1083 0.028 Uiso 1 1 calc R . .
C15 C 0.78818(14) -0.00903(16) 1.08555(13) 0.0279(5) Uani 1 1 d . . .
H15 H 0.7862 -0.0268 1.1267 0.033 Uiso 1 1 calc R . .
C16 C 0.77553(15) -0.05988(16) 1.03475(13) 0.0291(6) Uani 1 1 d . . .
H16 H 0.7650 -0.1120 1.0415 0.035 Uiso 1 1 calc R . .
C17 C 0.77876(13) -0.03228(15) 0.97346(13) 0.0245(5) Uani 1 1 d . . .
C19 C 0.76094(17) -0.08252(16) 0.91573(14) 0.0342(6) Uani 1 1 d . . .
H19A H 0.7246 -0.0587 0.8886 0.051 Uiso 1 1 calc R . .
H19B H 0.7472 -0.1333 0.9286 0.051 Uiso 1 1 calc R . .
H19C H 0.7996 -0.0876 0.8932 0.051 Uiso 1 1 calc R . .
C21 C 0.55815(13) -0.00797(15) 0.89308(11) 0.0224(5) Uani 1 1 d . . .
H21 H 0.5502 0.0078 0.8509 0.027 Uiso 1 1 calc R . .
C22 C 0.54008(13) -0.08352(14) 0.90895(12) 0.0230(5) Uani 1 1 d . . .
H22 H 0.5193 -0.1171 0.8781 0.028 Uiso 1 1 calc R . .
C23 C 0.55373(13) -0.10778(15) 0.97169(12) 0.0239(5) Uani 1 1 d . . .
H23 H 0.5428 -0.1582 0.9833 0.029 Uiso 1 1 calc R . .
C24 C 0.58394(13) -0.05576(15) 1.01691(12) 0.0224(5) Uani 1 1 d . . .
H24 H 0.5937 -0.0710 1.0591 0.027 Uiso 1 1 calc R . .
C25 C 0.59920(12) 0.01916(14) 0.99817(11) 0.0183(4) Uani 1 1 d . . .
C27 C 0.62912(12) 0.08145(14) 1.04201(11) 0.0189(4) Uani 1 1 d . . .
C31 C 0.66675(12) 0.26864(14) 1.00703(11) 0.0178(4) Uani 1 1 d . . .
C33 C 0.69046(12) 0.34558(14) 1.03376(11) 0.0180(4) Uani 1 1 d . . .
C34 C 0.70966(13) 0.35661(15) 1.09833(12) 0.0225(5) Uani 1 1 d . . .
H34 H 0.7092 0.3153 1.1268 0.027 Uiso 1 1 calc R . .
C35 C 0.72953(14) 0.43093(16) 1.11905(12) 0.0256(5) Uani 1 1 d . . .
H35 H 0.7418 0.4403 1.1621 0.031 Uiso 1 1 calc R . .
C36 C 0.73110(13) 0.49137(15) 1.07564(13) 0.0250(5) Uani 1 1 d . . .
H36 H 0.7443 0.5413 1.0893 0.030 Uiso 1 1 calc R . .
C37 C 0.71262(13) 0.47648(14) 1.01108(12) 0.0217(5) Uani 1 1 d . . .
C39 C 0.71472(16) 0.53834(15) 0.96134(13) 0.0301(6) Uani 1 1 d . . .
H39A H 0.7387 0.5189 0.9280 0.045 Uiso 1 1 calc R . .
H39B H 0.7372 0.5839 0.9800 0.045 Uiso 1 1 calc R . .
H39C H 0.6695 0.5519 0.9441 0.045 Uiso 1 1 calc R . .
C41 C 0.52572(13) 0.42560(15) 0.93083(12) 0.0233(5) Uani 1 1 d . . .
H41 H 0.5442 0.4275 0.9732 0.028 Uiso 1 1 calc R . .
C42 C 0.45709(14) 0.43915(15) 0.91552(13) 0.0265(5) Uani 1 1 d . . .
H42 H 0.4301 0.4499 0.9472 0.032 Uiso 1 1 calc R . .
C43 C 0.42945(14) 0.43645(16) 0.85252(13) 0.0272(5) Uani 1 1 d . . .
H43 H 0.3837 0.4459 0.8413 0.033 Uiso 1 1 calc R . .
C44 C 0.47093(13) 0.41936(15) 0.80605(12) 0.0235(5) Uani 1 1 d . . .
H44 H 0.4533 0.4166 0.7635 0.028 Uiso 1 1 calc R . .
C45 C 0.53886(12) 0.40663(13) 0.82457(11) 0.0196(4) Uani 1 1 d . . .
C46 C 0.58886(12) 0.38606(13) 0.78034(11) 0.0189(4) Uani 1 1 d . . .
C50 C 0.75474(12) 0.34182(13) 0.81684(11) 0.0185(4) Uani 1 1 d . . .
C52 C 0.81824(12) 0.31830(14) 0.79207(11) 0.0189(4) Uani 1 1 d . . .
C53 C 0.82441(13) 0.31524(15) 0.72770(11) 0.0221(5) Uani 1 1 d . . .
H53 H 0.7880 0.3273 0.6976 0.027 Uiso 1 1 calc R . .
C54 C 0.88605(14) 0.29380(15) 0.70935(12) 0.0242(5) Uani 1 1 d . . .
H54 H 0.8918 0.2920 0.6665 0.029 Uiso 1 1 calc R . .
C55 C 0.93930(13) 0.27494(15) 0.75526(12) 0.0232(5) Uani 1 1 d . . .
H55 H 0.9810 0.2611 0.7433 0.028 Uiso 1 1 calc R . .
C56 C 0.92994(12) 0.27690(14) 0.81932(12) 0.0206(5) Uani 1 1 d . . .
C58 C 0.98376(13) 0.25417(15) 0.87153(12) 0.0241(5) Uani 1 1 d . . .
H58A H 0.9943 0.2981 0.8992 0.036 Uiso 1 1 calc R . .
H58B H 1.0235 0.2383 0.8536 0.036 Uiso 1 1 calc R . .
H58C H 0.9680 0.2115 0.8952 0.036 Uiso 1 1 calc R . .
C60 C 0.94641(14) 0.04083(16) 0.89864(13) 0.0275(5) Uani 1 1 d . . .
H60 H 0.9399 0.0285 0.9402 0.033 Uiso 1 1 calc R . .
C61 C 1.01140(14) 0.03810(17) 0.88129(14) 0.0310(6) Uani 1 1 d . . .
H61 H 1.0478 0.0246 0.9109 0.037 Uiso 1 1 calc R . .
C62 C 1.02104(14) 0.05572(16) 0.81968(14) 0.0301(6) Uani 1 1 d . . .
H62 H 1.0641 0.0542 0.8072 0.036 Uiso 1 1 calc R . .
C63 C 0.96542(14) 0.07591(15) 0.77615(13) 0.0267(5) Uani 1 1 d . . .
H63 H 0.9709 0.0879 0.7343 0.032 Uiso 1 1 calc R . .
C64 C 0.90209(13) 0.07768(14) 0.79647(12) 0.0216(5) Uani 1 1 d . . .
C65 C 0.83863(13) 0.10190(14) 0.75622(11) 0.0206(5) Uani 1 1 d . . .
C69 C 0.68496(12) 0.13599(14) 0.80435(11) 0.0187(4) Uani 1 1 d . . .
C71 C 0.61491(12) 0.16323(13) 0.78562(11) 0.0182(4) Uani 1 1 d . . .
C72 C 0.58966(13) 0.17611(15) 0.72260(11) 0.0216(5) Uani 1 1 d . . .
H72 H 0.6166 0.1681 0.6903 0.026 Uiso 1 1 calc R . .
C73 C 0.52362(13) 0.20107(15) 0.70893(12) 0.0244(5) Uani 1 1 d . . .
H73 H 0.5051 0.2092 0.6671 0.029 Uiso 1 1 calc R . .
C74 C 0.48503(13) 0.21388(15) 0.75844(12) 0.0231(5) Uani 1 1 d . . .
H74 H 0.4405 0.2306 0.7498 0.028 Uiso 1 1 calc R . .
C75 C 0.51356(12) 0.20150(14) 0.82092(11) 0.0199(5) Uani 1 1 d . . .
C77 C 0.47526(13) 0.21675(15) 0.87613(12) 0.0237(5) Uani 1 1 d . . .
H77A H 0.4667 0.1681 0.8963 0.036 Uiso 1 1 calc R . .
H77B H 0.4331 0.2416 0.8614 0.036 Uiso 1 1 calc R . .
H77C H 0.5013 0.2503 0.9060 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.52910(6) 0.03714(5) 0.27992(3) 0.0517(3) Uani 1 1 d . . .
Cl2 Cl 0.78948(3) 0.16394(4) 0.23646(3) 0.03037(14) Uani 1 1 d . . .
Cl3 Cl 0.06166(4) 0.20333(4) 0.04099(3) 0.03105(14) Uani 1 1 d . . .
Cl4 Cl -0.00438(4) 0.16724(4) 0.59069(4) 0.03515(15) Uani 1 1 d . . .
Cu1 Cu 0.619970(14) 0.154577(16) 0.922277(13) 0.01672(7) Uani 1 1 d . . .
Cu2 Cu 0.665279(14) 0.377444(16) 0.900042(13) 0.01685(7) Uani 1 1 d . . .
Cu3 Cu 0.853798(14) 0.302256(16) 0.926804(13) 0.01695(7) Uani 1 1 d . . .
Cu4 Cu 0.798378(15) 0.087197(17) 0.877505(13) 0.01828(7) Uani 1 1 d . . .
N1 N 0.88997(11) 0.41105(12) 0.95268(10) 0.0214(4) Uani 1 1 d . . .
N8 N 0.88023(11) 0.35273(13) 1.11570(10) 0.0226(4) Uani 1 1 d . . .
H8A H 0.8706 0.3108 1.1351 0.027 Uiso 1 1 calc R . .
H8B H 0.8940 0.3936 1.1371 0.027 Uiso 1 1 calc R . .
N9 N 0.85325(10) 0.29530(12) 1.01615(9) 0.0183(4) Uani 1 1 d . . .
N10 N 0.83928(10) 0.22418(12) 1.04315(9) 0.0185(4) Uani 1 1 d . . .
N18 N 0.79666(10) 0.04253(12) 0.96351(10) 0.0195(4) Uani 1 1 d . . .
N26 N 0.58670(10) 0.04286(12) 0.93656(9) 0.0196(4) Uani 1 1 d . . .
N28 N 0.63897(11) 0.07283(13) 1.10440(10) 0.0231(4) Uani 1 1 d . . .
H28A H 0.6552 0.1108 1.1281 0.028 Uiso 1 1 calc R . .
H28B H 0.6292 0.0292 1.1213 0.028 Uiso 1 1 calc R . .
N29 N 0.64232(10) 0.14519(12) 1.01162(9) 0.0190(4) Uani 1 1 d . . .
N30 N 0.66612(10) 0.21032(12) 1.04658(9) 0.0194(4) Uani 1 1 d . . .
N38 N 0.69182(10) 0.40417(12) 0.99111(9) 0.0183(4) Uani 1 1 d . . .
N40 N 0.56601(10) 0.40994(12) 0.88652(10) 0.0198(4) Uani 1 1 d . . .
N47 N 0.57259(11) 0.38258(13) 0.71767(10) 0.0220(4) Uani 1 1 d . . .
H47A H 0.6029 0.3712 0.6936 0.026 Uiso 1 1 calc R . .
H47B H 0.5318 0.3917 0.7013 0.026 Uiso 1 1 calc R . .
N48 N 0.64878(10) 0.37338(12) 0.80986(9) 0.0194(4) Uani 1 1 d . . .
N49 N 0.70133(10) 0.35302(12) 0.77568(10) 0.0204(4) Uani 1 1 d . . .
N57 N 0.86990(10) 0.29916(11) 0.83667(9) 0.0177(4) Uani 1 1 d . . .
N59 N 0.89301(11) 0.06061(12) 0.85738(10) 0.0225(4) Uani 1 1 d . . .
N66 N 0.83574(11) 0.11309(13) 0.69376(10) 0.0242(4) Uani 1 1 d . . .
H66A H 0.7984 0.1269 0.6721 0.029 Uiso 1 1 calc R . .
H66B H 0.8712 0.1065 0.6751 0.029 Uiso 1 1 calc R . .
N67 N 0.78846(10) 0.11003(12) 0.78947(9) 0.0203(4) Uani 1 1 d . . .
N68 N 0.72543(10) 0.13421(12) 0.76059(9) 0.0204(4) Uani 1 1 d . . .
N76 N 0.57758(10) 0.17538(11) 0.83385(9) 0.0176(4) Uani 1 1 d . . .
O12 O 0.83063(9) 0.18917(10) 0.93683(8) 0.0193(3) Uani 1 1 d . . .
O32 O 0.64805(9) 0.26449(10) 0.94556(8) 0.0192(3) Uani 1 1 d . . .
O51 O 0.75710(8) 0.34974(10) 0.87857(8) 0.0193(3) Uani 1 1 d . . .
O70 O 0.70113(9) 0.11679(10) 0.86436(8) 0.0193(3) Uani 1 1 d . . .
O80 O 0.53717(19) 0.08749(16) 0.33463(11) 0.0696(10) Uani 1 1 d . . .
O81 O 0.4599(2) 0.00889(19) 0.26881(14) 0.0693(9) Uani 1 1 d . . .
O82 O 0.54554(14) 0.07864(13) 0.22504(10) 0.0450(6) Uani 1 1 d . . .
O83 O 0.5762(2) -0.02833(15) 0.29141(11) 0.0704(10) Uani 1 1 d . . .
O84 O 0.79720(15) 0.18912(17) 0.30169(11) 0.0531(7) Uani 1 1 d . . .
O85 O 0.72065(12) 0.17360(18) 0.20921(13) 0.0544(7) Uani 1 1 d . . .
O86 O 0.83096(13) 0.21190(16) 0.20112(12) 0.0489(6) Uani 1 1 d . . .
O87 O 0.80960(14) 0.08385(15) 0.23226(11) 0.0477(6) Uani 1 1 d . . .
O88 O 0.10614(12) 0.20411(17) 0.10029(10) 0.0456(6) Uani 1 1 d . . .
O89 O 0.01937(13) 0.27103(15) 0.03916(12) 0.0475(6) Uani 1 1 d . . .
O90 O 0.01976(19) 0.13515(16) 0.03762(14) 0.0675(9) Uani 1 1 d . . .
O91 O 0.09988(15) 0.2060(2) -0.01125(12) 0.0737(11) Uani 1 1 d . . .
O92 O -0.05639(13) 0.1162(2) 0.60916(15) 0.0645(9) Uani 1 1 d . . .
O93 O 0.00451(16) 0.23303(16) 0.63159(13) 0.0581(7) Uani 1 1 d . . .
O94 O 0.05475(12) 0.12302(14) 0.58994(15) 0.0535(7) Uani 1 1 d . . .
O95 O -0.0212(3) 0.1968(2) 0.52695(14) 0.0942(15) Uani 1 1 d . . .
O96 O 0.1223(2) 0.1424(4) 0.7303(2) 0.121(3) Uani 0.984(13) 1 d P . .
O97 O 0.2485(2) 0.1431(3) 0.8000(2) 0.0654(18) Uani 0.712(11) 1 d P . .
O98 O 0.37083(12) 0.06918(12) 0.82555(9) 0.0344(5) Uani 1 1 d . . .
O99 O 0.73847(12) 0.20330(13) 0.60721(10) 0.0375(5) Uani 1 1 d . . .
O100 O 0.94462(10) 0.13811(13) 0.14620(11) 0.0370(5) Uani 1 1 d . . .
O101 O 0.6196(2) 0.2099(3) 0.2790(2) 0.0473(16) Uani 0.544(9) 1 d P . .
O102 O 0.6605(4) 0.1949(4) 0.4104(3) 0.072(3) Uani 0.498(14) 1 d P . .
O103 O 0.7614(2) 0.23771(19) 0.48245(15) 0.0517(14) Uani 0.823(11) 1 d P . .
O104 O 0.6791(4) 0.1764(6) 0.3701(4) 0.089(4) Uani 0.493(14) 1 d P . .
O105 O 0.8245(3) 0.2315(3) 0.4598(2) 0.0586(19) Uani 0.591(11) 1 d P . .
O106 O 0.8150(6) 0.2506(6) 0.5114(5) 0.047(4) Uani 0.249(11) 1 d P . .
O107 O 0.3145(9) 0.1075(9) 0.8038(8) 0.084(7) Uani 0.240(12) 1 d P . .
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
N1 C2 C3 122.3(2) . . ?
C4 C3 C2 118.8(3) . . ?
C3 C4 C5 119.5(2) . . ?
C6 C5 C4 118.7(2) . . ?
N1 C6 C5 122.0(2) . . ?
N1 C6 C7 113.6(2) . . ?
C5 C6 C7 124.4(2) . . ?
N9 C7 N8 124.1(2) . . ?
N9 C7 C6 113.1(2) . . ?
N8 C7 C6 122.8(2) . . ?
O12 C11 N10 124.9(2) . . ?
O12 C11 C13 117.3(2) . . ?
N10 C11 C13 117.8(2) . . ?
N18 C13 C14 121.6(2) . . ?
N18 C13 C11 115.5(2) . . ?
C14 C13 C11 122.9(2) . . ?
C13 C14 C15 118.6(2) . . ?
C16 C15 C14 119.7(2) . . ?
C15 C16 C17 119.3(2) . . ?
N18 C17 C16 120.7(2) . . ?
N18 C17 C19 117.0(2) . . ?
C16 C17 C19 122.3(2) . . ?
N26 C21 C22 122.3(2) . . ?
C23 C22 C21 118.8(2) . . ?
C22 C23 C24 119.2(2) . . ?
C25 C24 C23 119.0(2) . . ?
N26 C25 C24 122.0(2) . . ?
N26 C25 C27 113.5(2) . . ?
C24 C25 C27 124.5(2) . . ?
N29 C27 N28 124.8(2) . . ?
N29 C27 C25 112.1(2) . . ?
N28 C27 C25 123.0(2) . . ?
N30 C31 O32 125.0(2) . . ?
N30 C31 C33 117.3(2) . . ?
O32 C31 C33 117.7(2) . . ?
N38 C33 C34 122.3(2) . . ?
N38 C33 C31 115.5(2) . . ?
C34 C33 C31 122.2(2) . . ?
C35 C34 C33 118.1(2) . . ?
C34 C35 C36 120.0(2) . . ?
C35 C36 C37 119.4(2) . . ?
N38 C37 C36 120.4(2) . . ?
N38 C37 C39 117.2(2) . . ?
C36 C37 C39 122.4(2) . . ?
N40 C41 C42 122.0(2) . . ?
C43 C42 C41 119.1(2) . . ?
C42 C43 C44 119.3(2) . . ?
C45 C44 C43 118.6(2) . . ?
N40 C45 C44 122.0(2) . . ?
N40 C45 C46 113.5(2) . . ?
C44 C45 C46 124.5(2) . . ?
N48 C46 N47 124.9(2) . . ?
N48 C46 C45 112.5(2) . . ?
N47 C46 C45 122.5(2) . . ?
N49 C50 O51 125.4(2) . . ?
N49 C50 C52 117.7(2) . . ?
O51 C50 C52 116.9(2) . . ?
N57 C52 C53 121.9(2) . . ?
N57 C52 C50 115.4(2) . . ?
C53 C52 C50 122.7(2) . . ?
C54 C53 C52 118.4(2) . . ?
C53 C54 C55 119.6(2) . . ?
C54 C55 C56 119.7(2) . . ?
N57 C56 C55 120.1(2) . . ?
N57 C56 C58 116.9(2) . . ?
C55 C56 C58 123.1(2) . . ?
N59 C60 C61 122.0(3) . . ?
C62 C61 C60 119.1(3) . . ?
C61 C62 C63 119.3(3) . . ?
C64 C63 C62 118.8(3) . . ?
N59 C64 C63 121.6(2) . . ?
N59 C64 C65 113.6(2) . . ?
C63 C64 C65 124.7(2) . . ?
N67 C65 N66 125.5(2) . . ?
N67 C65 C64 112.0(2) . . ?
N66 C65 C64 122.5(2) . . ?
N68 C69 O70 125.7(2) . . ?
N68 C69 C71 117.6(2) . . ?
O70 C69 C71 116.8(2) . . ?
N76 C71 C72 122.4(2) . . ?
N76 C71 C69 115.7(2) . . ?
C72 C71 C69 121.9(2) . . ?
C73 C72 C71 118.4(2) . . ?
C72 C73 C74 119.4(2) . . ?
C73 C74 C75 119.6(2) . . ?
N76 C75 C74 120.7(2) . . ?
N76 C75 C77 117.3(2) . . ?
C74 C75 C77 122.0(2) . . ?
O82 Cl1 O80 110.18(18) . . ?
O82 Cl1 O81 109.80(17) . . ?
O80 Cl1 O81 109.9(2) . . ?
O82 Cl1 O83 107.92(16) . . ?
O80 Cl1 O83 108.45(16) . . ?
O81 Cl1 O83 110.6(2) . . ?
O87 Cl2 O85 110.31(17) . . ?
O87 Cl2 O86 109.19(16) . . ?
O85 Cl2 O86 107.94(18) . . ?
O87 Cl2 O84 110.33(16) . . ?
O85 Cl2 O84 109.78(16) . . ?
O86 Cl2 O84 109.24(17) . . ?
O91 Cl3 O89 108.89(19) . . ?
O91 Cl3 O90 110.7(2) . . ?
O89 Cl3 O90 108.54(19) . . ?
O91 Cl3 O88 110.29(16) . . ?
O89 Cl3 O88 108.26(16) . . ?
O90 Cl3 O88 110.09(17) . . ?
O94 Cl4 O93 113.02(18) . . ?
O94 Cl4 O95 106.1(2) . . ?
O93 Cl4 O95 107.03(19) . . ?
O94 Cl4 O92 108.11(18) . . ?
O93 Cl4 O92 110.66(17) . . ?
O95 Cl4 O92 111.9(3) . . ?
N29 Cu1 N76 167.09(9) . . ?
N29 Cu1 O32 78.96(8) . . ?
N76 Cu1 O32 97.98(7) . . ?
N29 Cu1 N26 79.36(8) . . ?
N76 Cu1 N26 101.34(8) . . ?
O32 Cu1 N26 156.83(7) . . ?
N29 Cu1 O70 115.11(8) . . ?
N76 Cu1 O70 77.76(7) . . ?
O32 Cu1 O70 101.88(7) . . ?
N26 Cu1 O70 94.65(7) . . ?
N48 Cu2 N38 167.45(9) . . ?
N48 Cu2 O51 79.25(8) . . ?
N38 Cu2 O51 97.60(7) . . ?
N48 Cu2 N40 79.78(8) . . ?
N38 Cu2 N40 102.28(8) . . ?
O51 Cu2 N40 158.83(7) . . ?
N48 Cu2 O32 113.05(8) . . ?
N38 Cu2 O32 79.23(7) . . ?
O51 Cu2 O32 95.09(7) . . ?
N40 Cu2 O32 95.69(7) . . ?
N9 Cu3 N57 169.69(9) . . ?
N9 Cu3 O12 78.72(8) . . ?
N57 Cu3 O12 98.25(7) . . ?
N9 Cu3 N1 80.43(8) . . ?
N57 Cu3 N1 100.97(8) . . ?
O12 Cu3 N1 157.88(7) . . ?
N9 Cu3 O51 111.82(8) . . ?
N57 Cu3 O51 78.40(7) . . ?
O12 Cu3 O51 101.66(7) . . ?
N1 Cu3 O51 92.87(7) . . ?
N67 Cu4 N18 167.26(9) . . ?
N67 Cu4 O70 80.01(8) . . ?
N18 Cu4 O70 95.80(8) . . ?
N67 Cu4 N59 80.08(9) . . ?
N18 Cu4 N59 103.14(9) . . ?
O70 Cu4 N59 159.94(8) . . ?
N67 Cu4 O12 112.91(8) . . ?
N18 Cu4 O12 79.33(7) . . ?
O70 Cu4 O12 95.24(7) . . ?
N59 Cu4 O12 94.72(8) . . ?
C2 N1 C6 118.8(2) . . ?
C2 N1 Cu3 128.35(17) . . ?
C6 N1 Cu3 112.27(16) . . ?
C7 N9 N10 120.00(19) . . ?
C7 N9 Cu3 119.96(17) . . ?
N10 N9 Cu3 119.53(15) . . ?
C11 N10 N9 107.11(19) . . ?
C17 N18 C13 120.0(2) . . ?
C17 N18 Cu4 122.88(17) . . ?
C13 N18 Cu4 116.96(16) . . ?
C21 N26 C25 118.7(2) . . ?
C21 N26 Cu1 128.11(16) . . ?
C25 N26 Cu1 113.13(16) . . ?
C27 N29 N30 118.69(19) . . ?
C27 N29 Cu1 121.65(17) . . ?
N30 N29 Cu1 119.25(15) . . ?
C31 N30 N29 107.35(19) . . ?
C33 N38 C37 119.8(2) . . ?
C33 N38 Cu2 117.03(16) . . ?
C37 N38 Cu2 123.17(17) . . ?
C41 N40 C45 119.0(2) . . ?
C41 N40 Cu2 127.70(18) . . ?
C45 N40 Cu2 112.94(16) . . ?
C46 N48 N49 119.9(2) . . ?
C46 N48 Cu2 121.02(17) . . ?
N49 N48 Cu2 118.97(15) . . ?
C50 N49 N48 107.09(19) . . ?
C56 N57 C52 120.3(2) . . ?
C56 N57 Cu3 121.66(16) . . ?
C52 N57 Cu3 118.06(16) . . ?
C60 N59 C64 119.3(2) . . ?
C60 N59 Cu4 127.17(18) . . ?
C64 N59 Cu4 112.69(16) . . ?
C65 N67 N68 120.4(2) . . ?
C65 N67 Cu4 121.18(17) . . ?
N68 N67 Cu4 118.37(15) . . ?
C69 N68 N67 107.35(19) . . ?
C75 N76 C71 119.5(2) . . ?
C75 N76 Cu1 122.22(16) . . ?
C71 N76 Cu1 118.33(16) . . ?
C11 O12 Cu3 109.75(14) . . ?
C11 O12 Cu4 110.51(14) . . ?
Cu3 O12 Cu4 139.31(8) . . ?
C31 O32 Cu1 109.41(14) . . ?
C31 O32 Cu2 110.31(14) . . ?
Cu1 O32 Cu2 140.03(8) . . ?
C50 O51 Cu2 109.24(15) . . ?
C50 O51 Cu3 110.21(14) . . ?
Cu2 O51 Cu3 138.57(8) . . ?
C69 O70 Cu4 108.60(15) . . ?
C69 O70 Cu1 110.45(14) . . ?
Cu4 O70 Cu1 138.78(8) . . ?
O106 O103 O105 53.4(6) . . ?
O106 O105 O103 53.8(6) . . ?
O105 O106 O103 72.8(7) . . ?
O98 O107 O97 161.9(12) . . ?
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
C2 N1 1.336(3) . ?
C2 C3 1.397(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.395(4) . ?
C5 C6 1.385(3) . ?
C6 N1 1.361(3) . ?
C6 C7 1.486(3) . ?
C7 N9 1.305(3) . ?
C7 N8 1.335(3) . ?
C11 O12 1.307(3) . ?
C11 N10 1.310(3) . ?
C11 C13 1.491(3) . ?
C13 N18 1.353(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.388(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.392(4) . ?
C17 N18 1.351(3) . ?
C17 C19 1.503(4) . ?
C21 N26 1.343(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.391(4) . ?
C24 C25 1.386(3) . ?
C25 N26 1.362(3) . ?
C25 C27 1.490(3) . ?
C27 N29 1.309(3) . ?
C27 N28 1.323(3) . ?
C31 N30 1.304(3) . ?
C31 O32 1.314(3) . ?
C31 C33 1.487(3) . ?
C33 N38 1.352(3) . ?
C33 C34 1.390(3) . ?
C34 C35 1.386(4) . ?
C35 C36 1.387(4) . ?
C36 C37 1.398(4) . ?
C37 N38 1.355(3) . ?
C37 C39 1.498(4) . ?
C41 N40 1.336(3) . ?
C41 C42 1.388(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.382(4) . ?
C45 N40 1.361(3) . ?
C45 C46 1.493(3) . ?
C46 N48 1.299(3) . ?
C46 N47 1.331(3) . ?
C50 N49 1.308(3) . ?
C50 O51 1.312(3) . ?
C50 C52 1.485(3) . ?
C52 N57 1.352(3) . ?
C52 C53 1.387(3) . ?
C53 C54 1.384(4) . ?
C54 C55 1.390(4) . ?
C55 C56 1.395(3) . ?
C56 N57 1.350(3) . ?
C56 C58 1.498(3) . ?
C60 N59 1.338(3) . ?
C60 C61 1.392(4) . ?
C61 C62 1.378(4) . ?
C62 C63 1.398(4) . ?
C63 C64 1.385(4) . ?
C64 N59 1.359(3) . ?
C64 C65 1.497(3) . ?
C65 N67 1.301(3) . ?
C65 N66 1.333(3) . ?
C69 N68 1.303(3) . ?
C69 O70 1.316(3) . ?
C69 C71 1.481(3) . ?
C71 N76 1.353(3) . ?
C71 C72 1.388(3) . ?
C72 C73 1.382(4) . ?
C73 C74 1.393(4) . ?
C74 C75 1.394(3) . ?
C75 N76 1.350(3) . ?
C75 C77 1.498(3) . ?
Cl1 O82 1.435(2) . ?
Cl1 O80 1.438(2) . ?
Cl1 O81 1.455(4) . ?
Cl1 O83 1.463(3) . ?
Cl2 O87 1.432(3) . ?
Cl2 O85 1.434(2) . ?
Cl2 O86 1.439(3) . ?
Cl2 O84 1.440(2) . ?
Cl3 O91 1.421(3) . ?
Cl3 O89 1.430(2) . ?
Cl3 O90 1.431(3) . ?
Cl3 O88 1.449(2) . ?
Cl4 O94 1.403(2) . ?
Cl4 O93 1.418(3) . ?
Cl4 O95 1.445(3) . ?
Cl4 O92 1.446(3) . ?
Cu1 N29 1.9008(19) . ?
Cu1 N76 1.9942(19) . ?
Cu1 O32 2.0050(17) . ?
Cu1 N26 2.056(2) . ?
Cu1 O70 2.2441(17) . ?
Cu2 N48 1.903(2) . ?
Cu2 N38 1.994(2) . ?
Cu2 O51 1.9985(17) . ?
Cu2 N40 2.044(2) . ?
Cu2 O32 2.2042(17) . ?
Cu3 N9 1.901(2) . ?
Cu3 N57 1.978(2) . ?
Cu3 O12 2.0047(17) . ?
Cu3 N1 2.045(2) . ?
Cu3 O51 2.2252(17) . ?
Cu4 N67 1.895(2) . ?
Cu4 N18 1.982(2) . ?
Cu4 O70 1.9925(17) . ?
Cu4 N59 2.038(2) . ?
Cu4 O12 2.1999(17) . ?
N9 N10 1.387(3) . ?
N29 N30 1.389(3) . ?
N48 N49 1.390(3) . ?
N67 N68 1.394(3) . ?
O97 O107 1.444(19) . ?
O98 O107 1.33(2) . ?
O102 O104 1.022(9) . ?
O103 O106 1.188(12) . ?
O103 O105 1.405(6) . ?
O105 O106 1.181(11) . ?
