#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/22/7002284.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_7002284
loop_
_publ_author_name
'Maxim, Catalin'
'Mathonière, Corine'
'Andruh, Marius'
_publ_section_title
;
 New photomagnetic cyanido-bridged CuII--MoIV oligonuclear complexes:
 slight modification of the blocking ligands induces different
 structures
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7805
_journal_page_last               7810
_journal_paper_doi               10.1039/b905621a
_journal_year                    2009
_chemical_formula_sum            'C128 H104 Cu8 N32 O22 W2'
_chemical_formula_weight         3318.45
_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                102.557(6)
_cell_angle_beta                 99.755(7)
_cell_angle_gamma                113.155(16)
_cell_formula_units_Z            1
_cell_length_a                   13.2979(13)
_cell_length_b                   15.4193(12)
_cell_length_c                   19.3265(12)
_cell_measurement_reflns_used    18991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.7
_cell_volume                     3409.9(7)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'IPDS II'
_diffrn_measurement_method       '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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.2001
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24294
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.7273
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   wingx
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         14622
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          2.558
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                6334
_reflns_number_total             14622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905621a.txt
_cod_data_source_block           max40c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3409.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002284
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
O1W O 0.6731(13) 0.1036(12) 0.4088(10) 0.197(7) Uani 1 1 d . . .
O2W O 0.751(2) 0.0365(16) 0.3104(14) 0.277(11) Uani 1 1 d . . .
O3W O 0.3358(13) 0.2767(11) 0.2906(7) 0.171(6) Uani 1 1 d . . .
O5W O 0.015(2) 0.6361(13) 0.1906(11) 0.311(16) Uani 1 1 d . . .
O7W O 0.0936(19) 0.1454(11) 0.3947(9) 0.222(9) Uani 1 1 d . . .
O6W O 0.6852(17) 0.4991(10) 0.1316(14) 0.321(17) Uani 1 1 d . . .
O8W O 0.1591(19) 0.038(2) 0.2958(14) 0.328(15) Uani 1 1 d . . .
C3C5 C 0.5891(10) 0.4112(11) 0.5890(8) 0.071(4) Uani 1 1 d . . .
H3C5 H 0.6340 0.4606 0.6338 0.085 Uiso 1 1 calc R . .
C3C3 C 0.5627(12) 0.2738(12) 0.4940(10) 0.085(5) Uani 1 1 d . . .
H3C3 H 0.5868 0.2269 0.4754 0.102 Uiso 1 1 calc R . .
C3C4 C 0.6266(12) 0.3458(14) 0.5609(10) 0.092(5) Uani 1 1 d . . .
H3C4 H 0.6947 0.3492 0.5864 0.111 Uiso 1 1 calc R . .
C3C1 C 0.4217(10) 0.3364(8) 0.4824(7) 0.060(3) Uani 1 1 d . . .
C3C2 C 0.4623(11) 0.2695(9) 0.4532(8) 0.074(4) Uani 1 1 d . . .
H3C2 H 0.4227 0.2224 0.4068 0.089 Uiso 1 1 calc R . .
C8D C 0.512(2) 0.8039(16) 0.2865(13) 0.157(8) Uiso 1 1 d . . .
H8D1 H 0.5033 0.8124 0.2379 0.189 Uiso 1 1 calc R . .
H8D2 H 0.5771 0.8630 0.3203 0.189 Uiso 1 1 calc R . .
C7D C 0.4245(15) 0.8792(14) 0.3541(10) 0.096(6) Uani 1 1 d . . .
H7D H 0.4961 0.9335 0.3697 0.115 Uiso 1 1 calc R . .
C2D C 0.1513(16) 0.8451(11) 0.3886(8) 0.094(5) Uani 1 1 d G . .
H2D H 0.0757 0.7972 0.3743 0.112 Uiso 1 1 calc R . .
N2D N 0.4136(10) 0.8000(12) 0.3084(9) 0.093(4) Uani 1 1 d . . .
C3D C 0.180(2) 0.9351(18) 0.4355(12) 0.136(8) Uiso 1 1 d G . .
H3D H 0.1285 0.9533 0.4535 0.163 Uiso 1 1 calc R . .
C4D C 0.296(2) 0.9980(15) 0.4542(13) 0.156(14) Uani 1 1 d G . .
H4D H 0.3196 1.0578 0.4907 0.187 Uiso 1 1 calc R . .
N8 N 0.2030(10) 0.3019(8) 0.1660(7) 0.083(4) Uani 1 1 d . . .
C13B C -0.1676(14) -0.2757(11) 0.3182(9) 0.099(5) Uani 1 1 d . . .
H13B H -0.1819 -0.3408 0.2958 0.118 Uiso 1 1 calc R . .
C11C C 0.0437(13) 0.4872(11) 0.5970(7) 0.080(4) Uani 1 1 d . . .
H11C H 0.0561 0.5419 0.6354 0.096 Uiso 1 1 calc R . .
C14B C 0.1673(11) -0.0004(10) 0.0141(8) 0.067(4) Uani 1 1 d . . .
H14B H 0.2088 0.0086 -0.0202 0.080 Uiso 1 1 calc R . .
C5D C 0.375(2) 0.9893(12) 0.4312(11) 0.120(8) Uani 1 1 d G . .
H5D H 0.4483 1.0408 0.4443 0.144 Uiso 1 1 calc R . .
C11B C -0.1555(18) -0.1500(16) 0.4218(9) 0.137(8) Uani 1 1 d . . .
H11B H -0.1625 -0.1309 0.4691 0.165 Uiso 1 1 calc R . .
C12B C -0.181(2) -0.2502(15) 0.3884(10) 0.149(9) Uani 1 1 d . . .
H12B H -0.2048 -0.2973 0.4127 0.179 Uiso 1 1 calc R . .
W1 W -0.02628(4) 0.30533(3) 0.20955(2) 0.03996(14) Uani 1 1 d . . .
Cu2 Cu 0.24251(11) 0.40149(9) 0.47435(7) 0.0493(4) Uani 1 1 d . . .
Cu3 Cu -0.03767(11) -0.04431(9) 0.19372(7) 0.0467(4) Uani 1 1 d . . .
Cu4 Cu -0.45607(12) 0.06224(10) 0.08315(7) 0.0575(4) Uani 1 1 d . . .
Cu5 Cu 0.27576(16) 0.67572(11) 0.26649(11) 0.0799(5) Uani 1 1 d . . .
C4 C 0.0898(9) 0.3417(7) 0.3161(5) 0.044(3) Uani 1 1 d . . .
O1A O -0.4638(7) -0.0587(6) 0.0200(4) 0.064(2) Uani 1 1 d . . .
N1B N 0.0443(7) -0.0296(6) 0.1160(4) 0.042(2) Uani 1 1 d . . .
N3 N 0.1541(7) 0.3639(6) 0.3718(5) 0.053(2) Uani 1 1 d . . .
N2 N -0.0385(8) 0.0851(7) 0.2011(4) 0.048(2) Uani 1 1 d . . .
C6 C -0.1246(10) 0.2602(9) 0.2851(6) 0.053(3) Uani 1 1 d . . .
N2A N -0.4713(8) 0.1798(7) 0.1299(5) 0.063(3) Uani 1 1 d . . .
N2C N 0.3551(7) 0.4841(6) 0.5701(4) 0.050(2) Uani 1 1 d . . .
N1C N 0.1148(7) 0.4103(6) 0.5116(5) 0.050(2) Uani 1 1 d . . .
O1D O 0.1951(7) 0.7308(6) 0.3166(5) 0.069(2) Uani 1 1 d . . .
C7C C 0.1282(10) 0.4884(8) 0.5643(6) 0.052(3) Uani 1 1 d . . .
O2B O -0.0778(8) -0.0379(6) 0.2836(4) 0.071(3) Uani 1 1 d . . .
N2B N -0.0857(7) -0.1873(6) 0.1678(5) 0.050(2) Uani 1 1 d . . .
O1C O 0.3270(6) 0.3338(5) 0.4440(4) 0.063(2) Uani 1 1 d . . .
C3B C 0.0093(10) -0.1000(7) 0.0499(6) 0.046(3) Uani 1 1 d . . .
C7B C -0.1236(9) -0.2405(8) 0.2087(6) 0.051(3) Uani 1 1 d . . .
H7B H -0.1466 -0.3082 0.1893 0.061 Uiso 1 1 calc R . .
C1 C -0.0339(8) 0.1611(8) 0.2035(5) 0.040(3) Uani 1 1 d . . .
C9A C -0.4325(9) -0.1245(8) 0.0387(6) 0.053(3) Uani 1 1 d . . .
C4B C 0.0685(11) -0.0872(9) -0.0011(6) 0.056(3) Uani 1 1 d . . .
H4B H 0.0425 -0.1368 -0.0463 0.068 Uiso 1 1 calc R . .
C2C C 0.4835(10) 0.4089(9) 0.5538(7) 0.059(3) Uani 1 1 d . . .
C8C C 0.0135(10) 0.3291(9) 0.4875(7) 0.062(3) Uani 1 1 d . . .
H8C H 0.0034 0.2736 0.4509 0.074 Uiso 1 1 calc R . .
C8 C -0.0367(14) 0.3310(9) 0.1032(7) 0.079(4) Uani 1 1 d . . .
N1 N -0.2867(8) 0.1386(7) 0.1071(5) 0.062(3) Uani 1 1 d . . .
C2B C 0.1373(10) 0.0538(9) 0.1302(6) 0.053(3) Uani 1 1 d . . .
H2B H 0.1606 0.1031 0.1752 0.063 Uiso 1 1 calc R . .
C7 C 0.1224(12) 0.3030(8) 0.1790(7) 0.057(3) Uani 1 1 d . . .
C10A C -0.3778(9) -0.1088(9) 0.1118(6) 0.056(3) Uani 1 1 d . . .
H10A H -0.3609 -0.0503 0.1479 0.067 Uiso 1 1 calc R . .
C3 C 0.0929(11) 0.4576(10) 0.2424(6) 0.056(3) Uani 1 1 d . . .
C8A C -0.6601(11) -0.1005(9) 0.0951(7) 0.063(3) Uani 1 1 d . . .
H8A H -0.6641 -0.1323 0.0472 0.075 Uiso 1 1 calc R . .
C2A C -0.5044(9) 0.2305(8) 0.0968(7) 0.059(3) Uani 1 1 d . . .
H2A H -0.5033 0.2870 0.1270 0.070 Uiso 1 1 calc R . .
C6C C 0.2434(11) 0.5778(8) 0.5891(7) 0.067(4) Uani 1 1 d . . .
H6C1 H 0.2592 0.5990 0.5468 0.081 Uiso 1 1 calc R . .
H6C2 H 0.2410 0.6317 0.6245 0.081 Uiso 1 1 calc R . .
C14A C -0.4553(9) -0.2111(8) -0.0157(6) 0.053(3) Uani 1 1 d . . .
N6 N -0.1787(9) 0.2344(8) 0.3237(6) 0.071(3) Uani 1 1 d . . .
C6B C -0.0861(12) -0.2433(8) 0.0951(7) 0.077(4) Uani 1 1 d . . .
H6B1 H -0.1499 -0.3091 0.0782 0.092 Uiso 1 1 calc R . .
H6B2 H -0.0164 -0.2508 0.1002 0.092 Uiso 1 1 calc R . .
N1A N -0.5705(8) -0.0139(7) 0.1336(5) 0.061(3) Uani 1 1 d . . .
C12A C -0.3728(12) -0.2647(11) 0.0785(9) 0.082(4) Uani 1 1 d . . .
H12A H -0.3563 -0.3129 0.0923 0.098 Uiso 1 1 calc R . .
C6D C 0.3414(14) 0.8925(9) 0.3828(7) 0.071(4) Uani 1 1 d G . .
C4A C -0.5615(12) 0.0345(10) 0.2021(7) 0.064(4) Uani 1 1 d . . .
C5C C 0.3381(10) 0.5577(9) 0.6238(6) 0.067(4) Uani 1 1 d . . .
H5C1 H 0.4081 0.6192 0.6434 0.080 Uiso 1 1 calc R . .
H5C2 H 0.3207 0.5333 0.6646 0.080 Uiso 1 1 calc R . .
C2 C -0.1943(10) 0.1937(8) 0.1387(6) 0.050(3) Uani 1 1 d . . .
C11A C -0.3490(11) -0.1765(11) 0.1313(7) 0.073(4) Uani 1 1 d . . .
H11A H -0.3128 -0.1642 0.1805 0.087 Uiso 1 1 calc R . .
C3A C -0.4533(11) 0.1310(10) 0.2413(6) 0.080(4) Uani 1 1 d . . .
H3A1 H -0.4495 0.1521 0.2932 0.096 Uiso 1 1 calc R . .
H3A2 H -0.3880 0.1185 0.2383 0.096 Uiso 1 1 calc R . .
C10C C -0.0591(12) 0.4040(11) 0.5719(8) 0.083(4) Uani 1 1 d . . .
H10C H -0.1175 0.4011 0.5933 0.099 Uiso 1 1 calc R . .
C7A C -0.7453(14) -0.1429(11) 0.1242(9) 0.085(5) Uani 1 1 d . . .
H7A H -0.8072 -0.2038 0.0972 0.102 Uiso 1 1 calc R . .
C5B C -0.0956(11) -0.1903(9) 0.0377(6) 0.071(4) Uani 1 1 d . . .
H5B1 H -0.1137 -0.2356 -0.0112 0.085 Uiso 1 1 calc R . .
H5B2 H -0.1580 -0.1728 0.0389 0.085 Uiso 1 1 calc R . .
C1C C 0.4515(10) 0.4762(9) 0.5902(6) 0.064(4) Uani 1 1 d . . .
H1C H 0.5036 0.5222 0.6345 0.077 Uiso 1 1 calc R . .
C9B C -0.1340(11) -0.2072(9) 0.2800(6) 0.062(4) Uani 1 1 d . . .
C1B C 0.2026(10) 0.0715(9) 0.0801(7) 0.062(3) Uani 1 1 d . . .
H1B H 0.2682 0.1308 0.0919 0.074 Uiso 1 1 calc R . .
N5 N -0.1864(11) 0.4255(9) 0.2122(7) 0.097(4) Uani 1 1 d . . .
N4 N 0.1601(10) 0.5420(8) 0.2575(6) 0.070(3) Uani 1 1 d . . .
C5A C -0.6469(15) -0.0042(12) 0.2338(7) 0.084(5) Uani 1 1 d . . .
H5A H -0.6428 0.0301 0.2810 0.101 Uiso 1 1 calc R . .
C5 C -0.1288(12) 0.3867(9) 0.2140(7) 0.073(4) Uani 1 1 d . . .
C8B C -0.1113(11) -0.1079(10) 0.3151(6) 0.068(4) Uani 1 1 d . . .
C6A C -0.7382(14) -0.0938(13) 0.1950(10) 0.088(5) Uani 1 1 d . . .
H6A H -0.7957 -0.1217 0.2163 0.106 Uiso 1 1 calc R . .
C1A C -0.4449(13) 0.2134(10) 0.2108(6) 0.082(4) Uani 1 1 d . . .
H1A1 H -0.4977 0.2381 0.2248 0.098 Uiso 1 1 calc R . .
H1A2 H -0.3684 0.2674 0.2317 0.098 Uiso 1 1 calc R . .
C9C C -0.0748(12) 0.3263(10) 0.5157(7) 0.072(4) Uani 1 1 d . . .
H9C H -0.1456 0.2709 0.4961 0.087 Uiso 1 1 calc R . .
N7 N -0.0390(14) 0.3476(9) 0.0486(6) 0.113(5) Uani 1 1 d . . .
C1D C 0.2311(11) 0.8207(9) 0.3603(7) 0.056(3) Uani 1 1 d G . .
C10B C -0.1220(15) -0.0820(11) 0.3870(8) 0.101(6) Uani 1 1 d . . .
H10B H -0.1056 -0.0166 0.4106 0.121 Uiso 1 1 calc R . .
C13A C -0.4210(12) -0.2791(9) 0.0057(8) 0.074(4) Uani 1 1 d . . .
H13A H -0.4313 -0.3353 -0.0303 0.089 Uiso 1 1 calc R . .
C9D C 0.537(3) 0.720(3) 0.283(3) 0.34(3) Uani 1 1 d . . .
H9D1 H 0.5396 0.7033 0.3290 0.411 Uiso 1 1 calc R . .
H9D2 H 0.6079 0.7307 0.2708 0.411 Uiso 1 1 calc R . .
N1D N 0.309(3) 0.6140(18) 0.1880(19) 0.74(6) Uani 1 1 d GU . .
C14D C 0.245(2) 0.545(2) 0.119(2) 0.70(6) Uani 1 1 d GU . .
H14D H 0.1684 0.5304 0.1008 0.839 Uiso 1 1 calc R . .
C13D C 0.294(3) 0.4985(19) 0.0761(17) 1.55(13) Uani 1 1 d GU . .
H13D H 0.2512 0.4525 0.0297 1.861 Uiso 1 1 calc R . .
C12D C 0.408(3) 0.5206(19) 0.1028(19) 1.53(13) Uani 1 1 d GU . .
H12D H 0.4414 0.4893 0.0742 1.841 Uiso 1 1 calc R . .
C11D C 0.473(3) 0.5894(15) 0.1721(19) 0.74(8) Uani 1 1 d G . .
H11D H 0.5489 0.6041 0.1899 0.890 Uiso 1 1 calc R . .
C10D C 0.423(3) 0.6361(11) 0.2147(13) 0.32(3) Uani 1 1 d G . .
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'
Cu Cu 0.3201 1.2651 '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'
W W -0.8490 6.8722 '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
C3C4 C3C5 C2C 123.6(14) . . ?
C3C4 C3C3 C3C2 121.6(15) . . ?
C3C5 C3C4 C3C3 119.0(13) . . ?
O1C C3C1 C3C2 120.5(11) . . ?
O1C C3C1 C2C 119.8(12) . . ?
C3C2 C3C1 C2C 119.7(12) . . ?
C3C1 C3C2 C3C3 119.8(14) . . ?
C9D C8D N2D 118(2) . . ?
N2D C7D C6D 127.0(15) . . ?
C3D C2D C1D 122.4(18) . . ?
C7D N2D C8D 116.9(18) . . ?
C7D N2D Cu5 125.9(13) . . ?
C8D N2D Cu5 117.2(15) . . ?
C4D C3D C2D 113(2) . . ?
C3D C4D C5D 132(2) . . ?
C12B C13B C9B 122.4(16) . . ?
C10C C11C C7C 118.6(13) . . ?
C1B C14B C4B 118.7(13) . . ?
C6D C5D C4D 113(2) . . ?
C10B C11B C12B 121.7(17) . . ?
C13B C12B C11B 117.5(15) . . ?
C3 W1 C1 141.0(4) . . ?
C3 W1 C4 71.6(4) . . ?
C1 W1 C4 80.1(3) . . ?
C3 W1 C6 116.3(4) . . ?
C1 W1 C6 77.3(4) . . ?
C4 W1 C6 71.1(4) . . ?
C3 W1 C7 75.9(4) . . ?
C1 W1 C7 72.4(4) . . ?
C4 W1 C7 78.2(4) . . ?
C6 W1 C7 139.9(4) . . ?
C3 W1 C2 144.6(4) . . ?
C1 W1 C2 72.5(4) . . ?
C4 W1 C2 140.2(4) . . ?
C6 W1 C2 75.1(4) . . ?
C7 W1 C2 118.3(4) . . ?
C3 W1 C8 79.4(4) . . ?
C1 W1 C8 112.0(4) . . ?
C4 W1 C8 143.6(5) . . ?
C6 W1 C8 143.7(5) . . ?
C7 W1 C8 73.6(5) . . ?
C2 W1 C8 74.9(5) . . ?
C3 W1 C5 74.7(5) . . ?
C1 W1 C5 142.6(5) . . ?
C4 W1 C5 112.5(4) . . ?
C6 W1 C5 74.4(5) . . ?
C7 W1 C5 143.1(5) . . ?
C2 W1 C5 77.0(4) . . ?
C8 W1 C5 79.4(5) . . ?
O1C Cu2 N3 90.7(4) . . ?
O1C Cu2 N2C 94.7(4) . . ?
N3 Cu2 N2C 159.6(4) . . ?
O1C Cu2 N1C 152.9(4) . . ?
N3 Cu2 N1C 91.6(4) . . ?
N2C Cu2 N1C 92.5(4) . . ?
O2B Cu3 N2B 93.1(4) . . ?
O2B Cu3 N2 88.0(4) . . ?
N2B Cu3 N2 162.0(4) . . ?
O2B Cu3 N1B 165.6(4) . . ?
N2B Cu3 N1B 93.0(4) . . ?
N2 Cu3 N1B 90.2(4) . . ?
O1A Cu4 N2A 168.8(3) . . ?
O1A Cu4 N1 94.7(4) . . ?
N2A Cu4 N1 92.3(4) . . ?
O1A Cu4 N1A 93.1(4) . . ?
N2A Cu4 N1A 87.6(4) . . ?
N1 Cu4 N1A 136.7(4) . . ?
O1A Cu4 O1A 78.8(4) . 2_455 ?
N2A Cu4 O1A 90.6(3) . 2_455 ?
N1 Cu4 O1A 111.0(4) . 2_455 ?
N1A Cu4 O1A 112.3(3) . 2_455 ?
O1D Cu5 N2D 91.0(5) . . ?
O1D Cu5 N4 89.0(4) . . ?
N2D Cu5 N4 158.7(5) . . ?
O1D Cu5 N1D 157.7(14) . . ?
N2D Cu5 N1D 101.1(11) . . ?
N4 Cu5 N1D 86.3(8) . . ?
N3 C4 W1 177.3(9) . . ?
C9A O1A Cu4 129.3(7) . . ?
C9A O1A Cu4 129.4(7) . 2_455 ?
Cu4 O1A Cu4 101.2(4) . 2_455 ?
C2B N1B C3B 118.3(10) . . ?
C2B N1B Cu3 118.0(7) . . ?
C3B N1B Cu3 123.7(7) . . ?
C4 N3 Cu2 170.1(9) . . ?
C1 N2 Cu3 176.1(9) . . ?
N6 C6 W1 178.3(10) . . ?
C2A N2A C1A 115.7(11) . . ?
C2A N2A Cu4 126.0(8) . . ?
C1A N2A Cu4 118.3(8) . . ?
C1C N2C C5C 116.7(9) . . ?
C1C N2C Cu2 121.2(8) . . ?
C5C N2C Cu2 122.1(7) . . ?
C8C N1C C7C 118.5(11) . . ?
C8C N1C Cu2 118.0(8) . . ?
C7C N1C Cu2 123.1(8) . . ?
C1D O1D Cu5 128.9(8) . . ?
N1C C7C C11C 122.2(11) . . ?
N1C C7C C6C 116.3(12) . . ?
C11C C7C C6C 121.4(12) . . ?
C8B O2B Cu3 128.7(8) . . ?
C7B N2B C6B 114.7(9) . . ?
C7B N2B Cu3 124.6(8) . . ?
C6B N2B Cu3 120.6(7) . . ?
C3C1 O1C Cu2 129.4(8) . . ?
N1B C3B C4B 121.7(10) . . ?
N1B C3B C5B 115.3(10) . . ?
C4B C3B C5B 123.0(10) . . ?
N2B C7B C9B 127.0(10) . . ?
N2 C1 W1 179.2(9) . . ?
O1A C9A C10A 121.3(11) . . ?
O1A C9A C14A 119.4(10) . . ?
C10A C9A C14A 119.3(11) . . ?
C3B C4B C14B 120.1(11) . . ?
C1C C2C C3C1 125.9(11) . . ?
C1C C2C C3C5 118.0(12) . . ?
C3C1 C2C C3C5 116.1(13) . . ?
N1C C8C C9C 121.4(12) . . ?
N7 C8 W1 177.7(14) . . ?
C2 N1 Cu4 160.9(9) . . ?
N1B C2B C1B 122.8(11) . . ?
N8 C7 W1 176.9(12) . . ?
C11A C10A C9A 121.5(12) . . ?
N4 C3 W1 176.9(10) . . ?
N1A C8A C7A 121.3(13) . . ?
N2A C2A C14A 128.2(11) . 2_455 ?
C5C C6C C7C 113.0(10) . . ?
C9A C14A C13A 118.1(11) . . ?
C9A C14A C2A 125.1(11) . 2_455 ?
C13A C14A C2A 116.0(11) . 2_455 ?
N2B C6B C5B 111.3(10) . . ?
C4A N1A C8A 121.4(12) . . ?
C4A N1A Cu4 116.8(9) . . ?
C8A N1A Cu4 120.8(9) . . ?
C13A C12A C11A 118.7(12) . . ?
C7D C6D C5D 115.8(18) . . ?
C7D C6D C1D 122.0(14) . . ?
C5D C6D C1D 121.9(19) . . ?
N1A C4A C5A 119.8(13) . . ?
N1A C4A C3A 116.5(13) . . ?
C5A C4A C3A 123.8(12) . . ?
N2C C5C C6C 111.8(9) . . ?
N1 C2 W1 173.1(10) . . ?
C10A C11A C12A 120.6(12) . . ?
C1A C3A C4A 114.3(10) . . ?
C9C C10C C11C 119.3(14) . . ?
C8A C7A C6A 118.3(15) . . ?
C3B C5B C6B 113.1(10) . . ?
N2C C1C C2C 128.3(10) . . ?
C13B C9B C7B 118.0(13) . . ?
C13B C9B C8B 118.3(13) . . ?
C7B C9B C8B 123.7(10) . . ?
C14B C1B C2B 118.4(12) . . ?
C3 N4 Cu5 170.5(10) . . ?
C6A C5A C4A 119.1(14) . . ?
N5 C5 W1 176.0(11) . . ?
O2B C8B C10B 118.4(13) . . ?
O2B C8B C9B 122.5(12) . . ?
C10B C8B C9B 119.1(12) . . ?
C5A C6A C7A 120.1(15) . . ?
N2A C1A C3A 111.0(10) . . ?
C10C C9C C8C 119.9(13) . . ?
O1D C1D C6D 124.9(13) . . ?
O1D C1D C2D 117.8(12) . . ?
C6D C1D C2D 117.3(14) . . ?
C11B C10B C8B 121.0(16) . . ?
C12A C13A C14A 121.7(12) . . ?
C8D C9D C10D 97(2) . . ?
C14D N1D C10D 120.0 . . ?
C14D N1D Cu5 135(2) . . ?
C10D N1D Cu5 105(2) . . ?
N1D C14D C13D 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C13D C12D C11D 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C11D C10D N1D 120.0 . . ?
C11D C10D C9D 101(3) . . ?
N1D C10D C9D 139(2) . . ?
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
C3C5 C3C4 1.34(2) . ?
C3C5 C2C 1.437(16) . ?
C3C3 C3C4 1.37(2) . ?
C3C3 C3C2 1.400(17) . ?
C3C1 O1C 1.330(13) . ?
C3C1 C3C2 1.401(17) . ?
C3C1 C2C 1.432(17) . ?
C8D C9D 1.45(3) . ?
C8D N2D 1.42(3) . ?
C7D N2D 1.28(2) . ?
C7D C6D 1.38(2) . ?
C2D C3D 1.34(2) . ?
C2D C1D 1.410(19) . ?
N2D Cu5 1.936(15) . ?
C3D C4D 1.3900 . ?
C4D C5D 1.25(3) . ?
N8 C7 1.148(15) . ?
C13B C12B 1.39(2) . ?
C13B C9B 1.392(16) . ?
C11C C10C 1.370(18) . ?
C11C C7C 1.375(17) . ?
C14B C1B 1.360(17) . ?
C14B C4B 1.386(16) . ?
C5D C6D 1.42(2) . ?
C11B C10B 1.34(2) . ?
C11B C12B 1.42(2) . ?
W1 C3 2.124(14) . ?
W1 C1 2.162(12) . ?
W1 C4 2.163(10) . ?
W1 C6 2.168(14) . ?
W1 C7 2.168(15) . ?
W1 C2 2.178(11) . ?
W1 C8 2.168(13) . ?
W1 C5 2.186(16) . ?
Cu2 O1C 1.891(8) . ?
Cu2 N3 1.955(8) . ?
Cu2 N2C 1.956(8) . ?
Cu2 N1C 1.993(10) . ?
Cu3 O2B 1.895(8) . ?
Cu3 N2B 1.955(9) . ?
Cu3 N2 1.973(9) . ?
Cu3 N1B 2.000(9) . ?
Cu4 O1A 1.948(8) . ?
Cu4 N2A 1.944(11) . ?
Cu4 N1 2.000(10) . ?
Cu4 N1A 2.059(11) . ?
Cu4 O1A 2.073(7) 2_455 ?
Cu5 O1D 1.877(9) . ?
Cu5 N4 1.976(11) . ?
Cu5 N1D 1.83(2) . ?
C4 N3 1.142(11) . ?
O1A C9A 1.332(12) . ?
O1A Cu4 2.073(7) 2_455 ?
N1B C2B 1.319(13) . ?
N1B C3B 1.351(12) . ?
N2 C1 1.140(11) . ?
C6 N6 1.146(14) . ?
N2A C2A 1.269(14) . ?
N2A C1A 1.468(14) . ?
N2C C1C 1.335(15) . ?
N2C C5C 1.478(14) . ?
N1C C8C 1.345(13) . ?
N1C C7C 1.325(14) . ?
O1D C1D 1.303(13) . ?
C7C C6C 1.510(15) . ?
O2B C8B 1.316(13) . ?
N2B C7B 1.282(12) . ?
N2B C6B 1.478(14) . ?
C3B C4B 1.363(15) . ?
C3B C5B 1.470(15) . ?
C7B C9B 1.414(16) . ?
C9A C10A 1.396(14) . ?
C9A C14A 1.394(15) . ?
C2C C1C 1.373(17) . ?
C8C C9C 1.365(18) . ?
C8 N7 1.138(14) . ?
N1 C2 1.141(12) . ?
C2B C1B 1.407(16) . ?
C10A C11A 1.347(16) . ?
C3 N4 1.187(13) . ?
C8A N1A 1.331(14) . ?
C8A C7A 1.348(19) . ?
C2A C14A 1.489(16) 2_455 ?
C6C C5C 1.497(16) . ?
C14A C13A 1.408(16) . ?
C14A C2A 1.489(16) 2_455 ?
C6B C5B 1.531(17) . ?
N1A C4A 1.331(14) . ?
C12A C13A 1.373(18) . ?
C12A C11A 1.393(19) . ?
C6D C1D 1.365(18) . ?
C4A C5A 1.371(19) . ?
C4A C3A 1.522(17) . ?
C3A C1A 1.486(17) . ?
C10C C9C 1.349(18) . ?
C7A C6A 1.38(2) . ?
C9B C8B 1.418(17) . ?
N5 C5 1.142(16) . ?
C5A C6A 1.366(19) . ?
C8B C10B 1.407(18) . ?
C9D C10D 1.66(5) . ?
N1D C14D 1.3900 . ?
N1D C10D 1.3900 . ?
C14D C13D 1.3900 . ?
C13D C12D 1.3900 . ?
C12D C11D 1.3900 . ?
C11D C10D 1.3900 . ?
