#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007152.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_7007152
loop_
_publ_author_name
'Shatruk, Mikhail'
'Chouai, Abdellatif'
'Dunbar, Kim R.'
_publ_section_title
;
 Influence of anions on the dimensionality of extended networks based
 on Cu I cations and 1,4,5,8,9,12-hexaazatriphenylene (HAT) ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2184
_journal_page_last               2191
_journal_paper_doi               10.1039/b600306k
_journal_year                    2006
_chemical_formula_sum            'C44.86 H31.08 B3 Cu3 F12 N20.86 O6.02'
_chemical_formula_weight         1409.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.80(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.766(12)
_cell_length_b                   13.565(13)
_cell_length_c                   24.967(19)
_cell_measurement_reflns_used    131
_cell_measurement_temperature    110(2)
_cell_volume                     5514(8)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 1000 CCD area-detector'
_diffrn_measurement_method       'profile data from ω 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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43773
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2818
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1035P)²+15.4775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                6919
_reflns_number_total             11252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600306k.txt
_cod_data_source_block           d:\ms036\try1
_cod_database_code               7007152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.33539(4) 0.64558(5) 0.14048(3) 0.0343(2) Uani 1 1 d . . .
Cu2 Cu 0.28384(5) 1.13268(5) 0.07970(3) 0.0322(2) Uani 1 1 d . . .
Cu3 Cu 0.17122(5) 1.16013(6) -0.19972(3) 0.0389(2) Uani 1 1 d . . .
F1 F 0.3696(4) 0.9790(4) 0.2515(2) 0.0930(18) Uani 1 1 d . . .
F2 F 0.2764(4) 0.8685(5) 0.2135(2) 0.101(2) Uani 1 1 d . . .
F3 F 0.3575(8) 0.8375(5) 0.2938(4) 0.205(5) Uani 1 1 d . . .
F4 F 0.2658(5) 0.9488(6) 0.2872(3) 0.137(3) Uani 1 1 d . . .
F5 F 0.0181(3) 0.2157(4) 0.1796(2) 0.0769(15) Uani 1 1 d . . .
F6 F -0.1010(4) 0.2055(5) 0.1997(4) 0.134(3) Uani 1 1 d . . .
F7 F -0.0049(6) 0.1122(6) 0.2434(3) 0.158(4) Uani 1 1 d . . .
F8 F -0.0628(4) 0.0812(4) 0.1562(2) 0.0944(19) Uani 1 1 d . . .
F9A F 0.5712(7) 0.3533(8) -0.0109(4) 0.091(3) Uiso 0.610(11) 1 d P A -6
F10A F 0.5013(6) 0.2325(7) 0.0233(4) 0.042(3) Uiso 0.610(11) 1 d P A -6
F11A F 0.6020(5) 0.1965(6) -0.0149(3) 0.073(3) Uiso 0.610(11) 1 d P A -6
F12A F 0.4773(6) 0.2567(8) -0.0671(4) 0.065(3) Uiso 0.610(11) 1 d P A -6
F9B F 0.4864(11) 0.3769(13) -0.0208(7) 0.111(7) Uiso 0.390(11) 1 d P A -7
F10B F 0.5957(8) 0.2981(10) -0.0243(5) 0.062(4) Uiso 0.390(11) 1 d P A -7
F11B F 0.4804(8) 0.2210(12) -0.0665(6) 0.056(4) Uiso 0.390(11) 1 d P A -7
F12B F 0.5065(12) 0.2547(14) 0.0301(8) 0.067(6) Uiso 0.390(11) 1 d P A -7
O1S O 0.1757(14) -0.0248(18) 0.4345(9) 0.227(9) Uiso 0.720(12) 1 d P B -1
O2S O 0.1532(7) 0.1241(9) 0.4413(5) 0.110(4) Uiso 0.720(12) 1 d P B -1
O3S O 0.3298(9) 0.0829(10) 0.4323(6) 0.117(5) Uiso 0.639(10) 1 d P C -2
O4S O 0.3418(8) 0.1301(9) 0.3556(5) 0.102(4) Uiso 0.639(10) 1 d P C -2
O5S O 0.4413(8) 0.4985(9) 0.4353(6) 0.079(4) Uiso 0.50 1 d P . .
O6S O 0.4028(11) 0.5318(14) 0.5064(7) 0.131(6) Uiso 0.50 1 d PD . .
O7SA O 0.2208(8) 0.5919(11) 0.4549(6) 0.064(4) Uiso 0.506(14) 1 d P D -4
O8SA O 0.2939(9) 0.5908(11) 0.3966(6) 0.089(5) Uiso 0.506(14) 1 d P D -4
O7SB O 0.2027(9) 0.7252(11) 0.4571(6) 0.083(5) Uiso 0.494(14) 1 d P D -5
O8SB O 0.2236(11) 0.5672(14) 0.4348(8) 0.094(6) Uiso 0.494(14) 1 d P D -5
O1W O 0.5090(18) -0.087(2) 0.3411(12) 0.118(14) Uiso 0.30(2) 1 d P . .
N1 N 0.2762(3) 0.5833(3) 0.19448(19) 0.0284(11) Uani 1 1 d . . .
N2 N 0.3277(3) 0.5120(4) 0.1078(2) 0.0326(11) Uani 1 1 d . . .
N3 N 0.4473(3) 0.7058(4) 0.1741(2) 0.0310(11) Uani 1 1 d . . .
N4 N 0.3081(3) 0.7797(3) 0.1120(2) 0.0287(11) Uani 1 1 d . . .
N5 N 0.5845(3) 0.8258(4) 0.2138(3) 0.0493(16) Uani 1 1 d . . .
N6 N 0.5719(3) 1.0296(4) 0.1918(2) 0.0425(14) Uani 1 1 d . . .
N7 N 0.2923(3) 0.9823(4) 0.0901(2) 0.0319(11) Uani 1 1 d . . .
N8 N 0.4243(3) 1.1034(4) 0.1246(2) 0.0315(11) Uani 1 1 d . . .
N9 N 0.2534(3) 0.1828(3) 0.1500(2) 0.0285(11) Uani 1 1 d . . .
N10 N 0.3218(3) 0.3084(4) 0.0855(2) 0.0407(13) Uani 1 1 d . . .
N11 N 0.2513(3) 1.1528(3) -0.0023(2) 0.0306(11) Uani 1 1 d . . .
N12 N 0.1221(3) 1.1275(4) 0.0481(2) 0.0340(12) Uani 1 1 d . . .
N13 N -0.0396(3) 1.1250(4) -0.0157(2) 0.0376(12) Uani 1 1 d . . .
N14 N -0.0701(3) 1.1305(4) -0.1298(2) 0.0425(14) Uani 1 1 d . . .
N15 N 0.0633(3) 1.1519(4) -0.1792(2) 0.0313(11) Uani 1 1 d . . .
N16 N 0.2167(3) 1.1636(4) -0.1177(2) 0.0341(12) Uani 1 1 d . . .
N17 N 0.2113(3) 0.4558(4) 0.2618(2) 0.0310(11) Uani 1 1 d . . .
N18 N 0.2019(3) 0.2607(3) 0.2414(2) 0.0299(11) Uani 1 1 d . . .
N1S N 0.1637(9) 0.0609(11) 0.4136(6) 0.100(5) Uiso 0.720(12) 1 d P B -1
N2S N 0.3652(9) 0.0788(11) 0.3931(6) 0.089(4) Uiso 0.639(10) 1 d P C -2
N3S N 0.4609(6) 0.5065(7) 0.4807(4) 0.086(3) Uiso 0.50 1 d PD . .
N4SA N 0.2541(9) 0.6384(11) 0.4214(6) 0.047(3) Uiso 0.506(14) 1 d P D -4
N4SB N 0.2331(12) 0.6587(15) 0.4372(8) 0.072(5) Uiso 0.494(14) 1 d P D -5
C1 C 0.2474(4) 0.6164(4) 0.2365(3) 0.0325(14) Uani 1 1 d . . .
H1 H 0.2484 0.6838 0.2435 0.039 Uiso 1 1 calc R . .
C2 C 0.2705(3) 0.4854(4) 0.1851(2) 0.0260(12) Uani 1 1 d . . .
C3 C 0.2984(3) 0.4468(4) 0.1390(2) 0.0278(12) Uani 1 1 d . . .
C4 C 0.2945(4) 0.3463(4) 0.1279(2) 0.0300(13) Uani 1 1 d . . .
C5 C 0.3495(5) 0.3728(5) 0.0548(3) 0.0511(19) Uani 1 1 d . . .
H5 H 0.3683 0.3496 0.0250 0.061 Uiso 1 1 calc R . .
C6 C 0.3522(4) 0.4746(5) 0.0649(3) 0.0441(17) Uani 1 1 d . . .
H6 H 0.3713 0.5167 0.0413 0.053 Uiso 1 1 calc R . .
C7 C 0.5162(4) 0.6693(5) 0.2035(3) 0.0439(17) Uani 1 1 d . . .
H7 H 0.5200 0.6023 0.2118 0.053 Uiso 1 1 calc R . .
C8 C 0.5832(4) 0.7300(6) 0.2224(4) 0.060(2) Uani 1 1 d . . .
H8 H 0.6312 0.7009 0.2426 0.073 Uiso 1 1 calc R . .
C9 C 0.2389(3) 0.8199(4) 0.0827(2) 0.0327(14) Uani 1 1 d . . .
H9 H 0.1942 0.7793 0.0685 0.039 Uiso 1 1 calc R . .
C10 C 0.2316(4) 0.9204(4) 0.0728(3) 0.0354(14) Uani 1 1 d . . .
H10 H 0.1814 0.9450 0.0531 0.043 Uiso 1 1 calc R . .
C11 C 0.3707(3) 0.8441(4) 0.1301(2) 0.0242(12) Uani 1 1 d . . .
C12 C 0.4460(3) 0.8035(4) 0.1635(2) 0.0274(12) Uani 1 1 d . . .
C13 C 0.5133(4) 0.8640(4) 0.1835(3) 0.0363(14) Uani 1 1 d . . .
C14 C 0.5077(4) 0.9698(4) 0.1714(2) 0.0305(13) Uani 1 1 d . . .
C15 C 0.4334(3) 1.0075(4) 0.1388(2) 0.0256(12) Uani 1 1 d . . .
C16 C 0.3647(3) 0.9436(4) 0.1191(2) 0.0247(12) Uani 1 1 d . . .
C17 C 0.5607(4) 1.1238(5) 0.1775(3) 0.0452(17) Uani 1 1 d . . .
H17 H 0.6033 1.1679 0.1909 0.054 Uiso 1 1 calc R . .
C18 C 0.4885(4) 1.1600(5) 0.1437(3) 0.0392(15) Uani 1 1 d . . .
H18 H 0.4855 1.2264 0.1341 0.047 Uiso 1 1 calc R . .
C19 C 0.0582(4) 1.1198(5) 0.0703(3) 0.0385(15) Uani 1 1 d . . .
H19 H 0.0672 1.1144 0.1084 0.046 Uiso 1 1 calc R . .
C20 C -0.0213(4) 1.1195(5) 0.0386(3) 0.0380(15) Uani 1 1 d . . .
H20 H -0.0640 1.1153 0.0564 0.046 Uiso 1 1 calc R . .
C21 C 0.3092(4) 1.1653(5) -0.0293(3) 0.0402(15) Uani 1 1 d . . .
H21 H 0.3633 1.1711 -0.0092 0.048 Uiso 1 1 calc R . .
C22 C 0.2927(4) 1.1703(5) -0.0868(3) 0.0406(15) Uani 1 1 d . . .
H22 H 0.3360 1.1784 -0.1038 0.049 Uiso 1 1 calc R . .
C23 C 0.1055(3) 1.1354(4) -0.0073(2) 0.0273(12) Uani 1 1 d . . .
C24 C 0.1734(3) 1.1455(4) -0.0333(2) 0.0273(12) Uani 1 1 d . . .
C25 C 0.1573(3) 1.1521(4) -0.0904(2) 0.0281(12) Uani 1 1 d . . .
C26 C 0.0740(3) 1.1470(4) -0.1236(2) 0.0291(13) Uani 1 1 d . . .
C27 C 0.0081(3) 1.1367(4) -0.0993(2) 0.0318(13) Uani 1 1 d . . .
C28 C 0.0246(3) 1.1319(4) -0.0398(3) 0.0313(13) Uani 1 1 d . . .
C29 C -0.0789(4) 1.1358(5) -0.1834(3) 0.0465(18) Uani 1 1 d . . .
H29 H -0.1317 1.1322 -0.2059 0.056 Uiso 1 1 calc R . .
C30 C -0.0131(4) 1.1467(5) -0.2088(3) 0.0391(15) Uani 1 1 d . . .
H30 H -0.0235 1.1503 -0.2471 0.047 Uiso 1 1 calc R . .
C31 C 0.2159(3) 0.5529(4) 0.2704(3) 0.0314(13) Uani 1 1 d . . .
H31 H 0.1976 0.5790 0.2998 0.038 Uiso 1 1 calc R . .
C32 C 0.2389(3) 0.4224(4) 0.2186(2) 0.0273(12) Uani 1 1 d . . .
C33 C 0.2335(3) 0.3185(4) 0.2072(2) 0.0258(12) Uani 1 1 d . . .
C34 C 0.2601(3) 0.2808(4) 0.1620(2) 0.0278(13) Uani 1 1 d . . .
C35 C 0.1970(4) 0.1651(5) 0.2292(3) 0.0356(14) Uani 1 1 d . . .
H35 H 0.1767 0.1221 0.2518 0.043 Uiso 1 1 calc R . .
C36 C 0.2217(4) 0.1271(5) 0.1833(3) 0.0347(14) Uani 1 1 d . . .
H36 H 0.2156 0.0599 0.1760 0.042 Uiso 1 1 calc R . .
C37 C 0.0611(5) 0.5648(9) 0.1362(4) 0.079(3) Uani 1 1 d . . .
H37 H 0.0507 0.6079 0.1627 0.094 Uiso 1 1 calc R . .
C38 C 0.0520(6) 0.4670(11) 0.1422(5) 0.095(4) Uani 1 1 d . . .
H38 H 0.0344 0.4441 0.1725 0.114 Uiso 1 1 calc R . .
C39 C 0.0673(7) 0.4024(9) 0.1062(6) 0.097(4) Uani 1 1 d . . .
H39 H 0.0615 0.3354 0.1120 0.117 Uiso 1 1 calc R . .
C40 C 0.0920(7) 0.4339(11) 0.0601(6) 0.108(5) Uani 1 1 d . . .
H40 H 0.1017 0.3893 0.0341 0.130 Uiso 1 1 calc R . .
C41 C 0.1020(6) 0.5369(11) 0.0539(5) 0.091(3) Uani 1 1 d . . .
H41 H 0.1200 0.5612 0.0239 0.110 Uiso 1 1 calc R . .
C42 C 0.0849(5) 0.6004(7) 0.0925(5) 0.076(3) Uani 1 1 d . . .
H42 H 0.0898 0.6681 0.0884 0.092 Uiso 1 1 calc R . .
C1S C 0.1492(14) 0.0689(17) 0.3600(9) 0.155(9) Uiso 0.720(12) 1 d P B -1
H1S1 H 0.1359 0.0053 0.3435 0.232 Uiso 0.720(12) 1 calc PR B -1
H1S2 H 0.1971 0.0944 0.3500 0.232 Uiso 0.720(12) 1 calc PR B -1
H1S3 H 0.1039 0.1131 0.3472 0.232 Uiso 0.720(12) 1 calc PR B -1
C2S C 0.4285(11) -0.0056(13) 0.4001(7) 0.100(6) Uiso 0.639(10) 1 d P C -2
H2S1 H 0.4140 -0.0563 0.4228 0.151 Uiso 0.639(10) 1 calc PR C -2
H2S2 H 0.4821 0.0194 0.4171 0.151 Uiso 0.639(10) 1 calc PR C -2
H2S3 H 0.4288 -0.0325 0.3645 0.151 Uiso 0.639(10) 1 calc PR C -2
C3S C 0.4609(6) 0.5065(7) 0.4807(4) 0.086(3) Uiso 0.50 1 d P . .
C4SA C 0.2482(14) 0.7437(17) 0.4145(9) 0.093(7) Uiso 0.506(14) 1 d P D -4
H4S4 H 0.3005 0.7732 0.4306 0.139 Uiso 0.506(14) 1 calc PR D -4
H4S5 H 0.2077 0.7689 0.4324 0.139 Uiso 0.506(14) 1 calc PR D -4
H4S6 H 0.2325 0.7593 0.3759 0.139 Uiso 0.506(14) 1 calc PR D -4
C4SB C 0.2945(12) 0.6946(15) 0.4032(8) 0.070(6) Uiso 0.494(14) 1 d P D -5
H4S1 H 0.2761 0.7566 0.3860 0.104 Uiso 0.494(14) 1 calc PR D -5
H4S2 H 0.2970 0.6468 0.3753 0.104 Uiso 0.494(14) 1 calc PR D -5
H4S3 H 0.3480 0.7025 0.4272 0.104 Uiso 0.494(14) 1 calc PR D -5
B1 B 0.3205(6) 0.9047(7) 0.2621(4) 0.055(2) Uani 1 1 d . . .
B2 B -0.0344(5) 0.1489(7) 0.1937(4) 0.054(2) Uani 1 1 d . . .
B3A B 0.5347(10) 0.2627(11) -0.0172(6) 0.039(4) Uiso 0.610(11) 1 d P A -6
B3B B 0.507(2) 0.283(3) -0.0255(14) 0.065(9) Uiso 0.390(11) 1 d P A -7
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
N4 Cu1 N2 135.4(2) . . ?
N4 Cu1 N3 83.7(2) . . ?
N2 Cu1 N3 120.0(2) . . ?
N4 Cu1 N1 120.94(19) . . ?
N2 Cu1 N1 84.2(2) . . ?
N3 Cu1 N1 116.1(2) . . ?
N11 Cu2 N7 104.91(19) . . ?
N11 Cu2 N9 139.71(19) . 1_565 ?
N7 Cu2 N9 104.1(2) . 1_565 ?
N11 Cu2 N8 119.95(19) . . ?
N7 Cu2 N8 75.22(17) . . ?
N9 Cu2 N8 94.13(18) 1_565 . ?
N11 Cu2 N10 86.10(18) . 1_565 ?
N7 Cu2 N10 160.64(19) . 1_565 ?
N9 Cu2 N10 75.10(18) 1_565 1_565 ?
N8 Cu2 N10 85.50(18) . 1_565 ?
N18 Cu3 N15 129.1(2) 4_575 . ?
N18 Cu3 N16 129.8(2) 4_575 . ?
N15 Cu3 N16 83.5(2) . . ?
N18 Cu3 N17 84.0(2) 4_575 4_575 ?
N15 Cu3 N17 119.9(2) . 4_575 ?
N16 Cu3 N17 114.3(2) . 4_575 ?
C1 N1 C2 116.4(5) . . ?
C1 N1 Cu1 134.9(4) . . ?
C2 N1 Cu1 108.6(4) . . ?
C6 N2 C3 116.0(5) . . ?
C6 N2 Cu1 132.5(5) . . ?
C3 N2 Cu1 111.2(4) . . ?
C7 N3 C12 116.8(5) . . ?
C7 N3 Cu1 133.1(4) . . ?
C12 N3 Cu1 110.1(4) . . ?
C9 N4 C11 115.0(5) . . ?
C9 N4 Cu1 132.4(4) . . ?
C11 N4 Cu1 112.4(4) . . ?
C8 N5 C13 114.9(6) . . ?
C17 N6 C14 115.4(6) . . ?
C10 N7 C16 116.8(5) . . ?
C10 N7 Cu2 124.7(4) . . ?
C16 N7 Cu2 118.4(4) . . ?
C18 N8 C15 115.9(5) . . ?
C18 N8 Cu2 134.6(4) . . ?
C15 N8 Cu2 108.8(4) . . ?
C36 N9 C34 116.3(5) . . ?
C36 N9 Cu2 124.4(4) . 1_545 ?
C34 N9 Cu2 119.2(4) . 1_545 ?
C5 N10 C4 115.8(5) . . ?
C5 N10 Cu2 136.9(5) . 1_545 ?
C4 N10 Cu2 106.5(4) . 1_545 ?
C21 N11 C24 116.3(5) . . ?
C21 N11 Cu2 119.0(4) . . ?
C24 N11 Cu2 124.3(4) . . ?
C19 N12 C23 116.5(5) . . ?
C20 N13 C28 116.5(5) . . ?
C29 N14 C27 115.4(6) . . ?
C30 N15 C26 116.4(5) . . ?
C30 N15 Cu3 132.6(4) . . ?
C26 N15 Cu3 110.9(4) . . ?
C22 N16 C25 116.1(5) . . ?
C22 N16 Cu3 132.3(4) . . ?
C25 N16 Cu3 111.5(4) . . ?
C31 N17 C32 116.4(5) . . ?
C31 N17 Cu3 134.2(4) . 4_576 ?
C32 N17 Cu3 109.4(4) . 4_576 ?
C35 N18 C33 115.7(5) . . ?
C35 N18 Cu3 133.1(4) . 4_576 ?
C33 N18 Cu3 111.2(4) . 4_576 ?
O2S N1S O1S 118.2(18) . . ?
O2S N1S C1S 122.6(18) . . ?
O1S N1S C1S 118(2) . . ?
O4S N2S O3S 118.0(16) . . ?
O4S N2S C2S 128.9(16) . . ?
O3S N2S C2S 112.6(14) . . ?
O5S N3S O6S 116.4(14) . . ?
O5S N3S C3S 132.2(15) . 3_666 ?
O6S N3S C3S 111.3(14) . 3_666 ?
O5S N3S N3S 132.2(15) . 3_666 ?
O6S N3S N3S 111.3(14) . 3_666 ?
C3S N3S N3S 0.0(10) 3_666 3_666 ?
O8SA N4SA O7SA 117.1(16) . . ?
O8SA N4SA C4SA 120.2(17) . . ?
O7SA N4SA C4SA 123(2) . . ?
O7SB N4SB O8SB 135(2) . . ?
O7SB N4SB C4SB 113.0(18) . . ?
O8SB N4SB C4SB 112(2) . . ?
N1 C1 C31 122.0(5) . . ?
N1 C2 C32 121.6(5) . . ?
N1 C2 C3 118.3(5) . . ?
C32 C2 C3 120.2(5) . . ?
N2 C3 C4 122.4(5) . . ?
N2 C3 C2 117.2(5) . . ?
C4 C3 C2 120.4(5) . . ?
N10 C4 C3 121.4(5) . . ?
N10 C4 C34 119.1(5) . . ?
C3 C4 C34 119.5(5) . . ?
N10 C5 C6 123.3(6) . . ?
N2 C6 C5 121.0(6) . . ?
N3 C7 C8 120.2(6) . . ?
N5 C8 C7 125.1(6) . . ?
N4 C9 C10 121.9(5) . . ?
N7 C10 C9 122.9(5) . . ?
N4 C11 C16 123.4(5) . . ?
N4 C11 C12 116.5(5) . . ?
C16 C11 C12 120.1(5) . . ?
N3 C12 C13 122.4(5) . . ?
N3 C12 C11 117.2(5) . . ?
C13 C12 C11 120.4(5) . . ?
N5 C13 C12 120.5(6) . . ?
N5 C13 C14 119.6(5) . . ?
C12 C13 C14 119.9(5) . . ?
N6 C14 C15 121.0(5) . . ?
N6 C14 C13 120.4(5) . . ?
C15 C14 C13 118.5(5) . . ?
N8 C15 C14 122.1(5) . . ?
N8 C15 C16 117.5(5) . . ?
C14 C15 C16 120.4(5) . . ?
N7 C16 C11 119.9(5) . . ?
N7 C16 C15 119.4(5) . . ?
C11 C16 C15 120.7(5) . . ?
N6 C17 C18 123.4(6) . . ?
N8 C18 C17 122.1(6) . . ?
N12 C19 C20 121.9(6) . . ?
N13 C20 C19 123.1(6) . . ?
N11 C21 C22 122.9(6) . . ?
N16 C22 C21 121.4(6) . . ?
N12 C23 C28 121.7(5) . . ?
N12 C23 C24 118.5(5) . . ?
C28 C23 C24 119.9(5) . . ?
N11 C24 C25 120.5(5) . . ?
N11 C24 C23 120.3(5) . . ?
C25 C24 C23 119.1(5) . . ?
N16 C25 C24 122.8(5) . . ?
N16 C25 C26 116.6(5) . . ?
C24 C25 C26 120.7(5) . . ?
N15 C26 C27 121.8(5) . . ?
N15 C26 C25 117.2(5) . . ?
C27 C26 C25 121.0(5) . . ?
N14 C27 C26 121.7(6) . . ?
N14 C27 C28 119.9(5) . . ?
C26 C27 C28 118.4(5) . . ?
N13 C28 C23 120.3(6) . . ?
N13 C28 C27 118.8(5) . . ?
C23 C28 C27 121.0(5) . . ?
N14 C29 C30 123.8(6) . . ?
N15 C30 C29 120.9(6) . . ?
N17 C31 C1 121.7(5) . . ?
N17 C32 C2 121.9(5) . . ?
N17 C32 C33 118.1(5) . . ?
C2 C32 C33 120.0(5) . . ?
N18 C33 C34 122.7(5) . . ?
N18 C33 C32 117.3(5) . . ?
C34 C33 C32 119.9(5) . . ?
N9 C34 C33 120.6(5) . . ?
N9 C34 C4 119.6(5) . . ?
C33 C34 C4 119.9(5) . . ?
N18 C35 C36 121.9(6) . . ?
N9 C36 C35 122.8(6) . . ?
C42 C37 C38 120.6(11) . . ?
C39 C38 C37 122.1(12) . . ?
C38 C39 C40 120.5(12) . . ?
C39 C40 C41 117.6(11) . . ?
C42 C41 C40 119.3(11) . . ?
C37 C42 C41 120.0(10) . . ?
F3 B1 F2 112.3(8) . . ?
F3 B1 F4 108.1(10) . . ?
F2 B1 F4 106.7(8) . . ?
F3 B1 F1 115.0(10) . . ?
F2 B1 F1 108.6(7) . . ?
F4 B1 F1 105.5(7) . . ?
F8 B2 F7 113.4(9) . . ?
F8 B2 F5 115.2(7) . . ?
F7 B2 F5 111.9(8) . . ?
F8 B2 F6 107.2(8) . . ?
F7 B2 F6 103.7(8) . . ?
F5 B2 F6 104.1(8) . . ?
F10A B3A F9A 116.5(12) . . ?
F10A B3A F12A 109.7(12) . . ?
F9A B3A F12A 110.7(13) . . ?
F10A B3A F11A 104.3(12) . . ?
F9A B3A F11A 103.4(12) . . ?
F12A B3A F11A 111.9(12) . . ?
F11B B3B F9B 129(3) . . ?
F11B B3B F12B 120(3) . . ?
F9B B3B F12B 96(2) . . ?
F11B B3B F10B 105(2) . . ?
F9B B3B F10B 98(2) . . ?
F12B B3B F10B 105(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
Cu1 N4 1.967(5) . ?
Cu1 N2 1.979(5) . ?
Cu1 N3 2.034(5) . ?
Cu1 N1 2.038(5) . ?
Cu2 N11 2.007(5) . ?
Cu2 N7 2.056(5) . ?
Cu2 N9 2.057(5) 1_565 ?
Cu2 N8 2.388(5) . ?
Cu2 N10 2.462(6) 1_565 ?
Cu3 N18 1.986(5) 4_575 ?
Cu3 N15 1.998(5) . ?
Cu3 N16 2.008(5) . ?
Cu3 N17 2.040(5) 4_575 ?
F1 B1 1.366(10) . ?
F2 B1 1.353(11) . ?
F3 B1 1.269(12) . ?
F4 B1 1.364(11) . ?
F5 B2 1.367(10) . ?
F6 B2 1.393(11) . ?
F7 B2 1.319(12) . ?
F8 B2 1.317(10) . ?
F9A B3A 1.366(18) . ?
F10A B3A 1.332(17) . ?
F11A B3A 1.433(18) . ?
F12A B3A 1.383(19) . ?
F9B B3B 1.34(4) . ?
F10B B3B 1.49(4) . ?
F11B B3B 1.31(4) . ?
F12B B3B 1.44(4) . ?
O1S N1S 1.27(2) . ?
O2S N1S 1.141(15) . ?
O3S N2S 1.261(17) . ?
O4S N2S 1.158(16) . ?
O5S N3S 1.109(14) . ?
O6S N3S 1.333(14) . ?
O7SA N4SA 1.28(2) . ?
O8SA N4SA 1.202(19) . ?
O7SB N4SB 1.20(2) . ?
O8SB N4SB 1.25(3) . ?
N1 C1 1.333(7) . ?
N1 C2 1.348(7) . ?
N2 C6 1.337(8) . ?
N2 C3 1.345(7) . ?
N3 C7 1.310(8) . ?
N3 C12 1.352(7) . ?
N4 C9 1.332(7) . ?
N4 C11 1.357(7) . ?
N5 C8 1.318(9) . ?
N5 C13 1.355(8) . ?
N6 C17 1.328(8) . ?
N6 C14 1.347(8) . ?
N7 C10 1.311(8) . ?
N7 C16 1.362(7) . ?
N8 C18 1.316(8) . ?
N8 C15 1.347(7) . ?
N9 C36 1.325(8) . ?
N9 C34 1.361(7) . ?
N9 Cu2 2.057(5) 1_545 ?
N10 C5 1.318(9) . ?
N10 C4 1.350(8) . ?
N10 Cu2 2.462(6) 1_545 ?
N11 C21 1.317(8) . ?
N11 C24 1.355(7) . ?
N12 C19 1.323(8) . ?
N12 C23 1.349(8) . ?
N13 C20 1.319(8) . ?
N13 C28 1.357(7) . ?
N14 C29 1.312(9) . ?
N14 C27 1.353(8) . ?
N15 C30 1.318(8) . ?
N15 C26 1.360(7) . ?
N16 C22 1.325(8) . ?
N16 C25 1.344(7) . ?
N17 C31 1.333(8) . ?
N17 C32 1.348(7) . ?
N17 Cu3 2.040(5) 4_576 ?
N18 C35 1.330(8) . ?
N18 C33 1.355(7) . ?
N18 Cu3 1.986(5) 4_576 ?
N1S C1S 1.31(2) . ?
N2S C2S 1.54(2) . ?
N3S C3S 1.440(18) 3_666 ?
N3S N3S 1.440(18) 3_666 ?
N4SA C4SA 1.44(3) . ?
N4SB C4SB 1.56(3) . ?
C1 C31 1.398(9) . ?
C2 C32 1.386(8) . ?
C2 C3 1.440(8) . ?
C3 C4 1.390(8) . ?
C4 C34 1.444(8) . ?
C5 C6 1.401(10) . ?
C7 C8 1.382(10) . ?
C9 C10 1.386(8) . ?
C11 C16 1.376(8) . ?
C11 C12 1.445(8) . ?
C12 C13 1.387(8) . ?
C13 C14 1.466(8) . ?
C14 C15 1.411(8) . ?
C15 C16 1.432(8) . ?
C17 C18 1.390(9) . ?
C19 C20 1.378(9) . ?
C21 C22 1.399(9) . ?
C23 C28 1.405(8) . ?
C23 C24 1.446(8) . ?
C24 C25 1.388(8) . ?
C25 C26 1.445(8) . ?
C26 C27 1.388(8) . ?
C27 C28 1.445(8) . ?
C29 C30 1.405(9) . ?
C32 C33 1.436(8) . ?
C33 C34 1.404(8) . ?
C35 C36 1.407(9) . ?
C37 C42 1.337(13) . ?
C37 C38 1.349(15) . ?
C38 C39 1.323(16) . ?
C39 C40 1.379(18) . ?
C40 C41 1.421(17) . ?
C41 C42 1.375(15) . ?
