#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001744.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_7001744
loop_
_publ_author_name
'Christian, Gemma J.'
'Arbuse, Arnau'
'Fontrodona, Xavier'
'Martinez, Ma Angeles'
'Llobet, Antoni'
'Maseras, Feliu'
_publ_section_title
;
 Oxidative dehydrogenation of an amine group of a macrocyclic ligand in
 the coordination sphere of a CuII complex
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              6013
_journal_page_last               6020
_journal_paper_doi               10.1039/b902947h
_journal_year                    2009
_chemical_formula_moiety
'(C40 H52 Cu2 N8), 0.5(C4 H10 O), 2(C F3 O3 S), (C2 H3 N), (O H2)'
_chemical_formula_sum            'C46 H62 Cu2 F6 N9 O7.5 S2'
_chemical_formula_weight         1166.25
_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                 97.086(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.413(6)
_cell_length_b                   19.459(9)
_cell_length_c                   21.578(10)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.36
_cell_volume                     5172(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78199
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+2.0361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                11011
_reflns_number_total             12727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902947h.txt
_cod_data_source_block           aafp241g
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C46 H62 Cu2 F6 N9 O7.50 S2'
_cod_database_code               7001744
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 0.024969(14) 0.527997(9) 0.181608(9) 0.01776(5) Uani 1 1 d . . .
S1S S 0.29824(3) 0.87250(2) 0.440355(19) 0.02558(9) Uani 1 1 d . . .
F1 F 0.26271(10) 0.82496(6) 0.54982(5) 0.0386(3) Uani 1 1 d . . .
N1 N 0.10066(11) 0.53746(7) 0.10676(6) 0.0226(3) Uani 1 1 d . . .
C1S C 0.26442(15) 0.80265(10) 0.49138(9) 0.0315(4) Uani 1 1 d . . .
O1 O 0.40281(11) 0.89613(9) 0.46865(7) 0.0435(4) Uani 1 1 d . . .
C1 C 0.19170(13) 0.51490(9) 0.09218(8) 0.0251(3) Uani 1 1 d . . .
H1A H 0.2035 0.5179 0.0505 0.030 Uiso 1 1 calc R . .
Cu2 Cu 0.484350(15) 0.262025(10) 0.230652(9) 0.02071(6) Uani 1 1 d . . .
N2 N -0.08392(10) 0.61780(7) 0.17265(6) 0.0197(3) Uani 1 1 d . . .
O2 O 0.20934(10) 0.91990(7) 0.44386(6) 0.0304(3) Uani 1 1 d . . .
F2 F 0.33609(12) 0.75171(7) 0.49347(7) 0.0540(4) Uani 1 1 d . . .
C2 C 0.02777(13) 0.56984(9) 0.05504(8) 0.0254(3) Uani 1 1 d . . .
H2A H -0.0360 0.5413 0.0451 0.030 Uiso 1 1 calc R . .
H2B H 0.0652 0.5723 0.0182 0.030 Uiso 1 1 calc R . .
N3 N 0.06381(11) 0.56873(7) 0.26914(6) 0.0208(3) Uani 1 1 d . . .
F3 F 0.16572(11) 0.77723(7) 0.47200(6) 0.0468(3) Uani 1 1 d . . .
O3 O 0.29762(11) 0.83964(8) 0.38025(6) 0.0374(3) Uani 1 1 d . . .
C3 C -0.00778(13) 0.64215(9) 0.07175(8) 0.0242(3) Uani 1 1 d . . .
H3A H 0.0529 0.6647 0.0962 0.029 Uiso 1 1 calc R . .
H3B H -0.0247 0.6681 0.0334 0.029 Uiso 1 1 calc R . .
N4 N -0.08586(10) 0.45020(7) 0.18176(7) 0.0188(3) Uani 1 1 d . . .
H4C H -0.1058(15) 0.4417(10) 0.1464(10) 0.017(5) Uiso 1 1 d . . .
C4 C -0.10560(13) 0.64496(9) 0.10812(8) 0.0236(3) Uani 1 1 d . . .
H4A H -0.1295 0.6923 0.1099 0.028 Uiso 1 1 calc R . .
H4B H -0.1645 0.6188 0.0856 0.028 Uiso 1 1 calc R . .
N5 N 0.41299(13) 0.24045(11) 0.14551(7) 0.0396(4) Uani 1 1 d . . .
C5 C -0.01978(13) 0.66771(8) 0.21334(8) 0.0232(3) Uani 1 1 d . . .
H5A H -0.0664 0.7052 0.2231 0.028 Uiso 1 1 calc R . .
H5B H 0.0370 0.6867 0.1914 0.028 Uiso 1 1 calc R . .
N6 N 0.59704(11) 0.17430(7) 0.24913(6) 0.0222(3) Uani 1 1 d . . .
C6 C 0.03079(14) 0.63453(8) 0.27322(8) 0.0244(3) Uani 1 1 d . . .
N7 N 0.43780(10) 0.23049(7) 0.31440(6) 0.0207(3) Uani 1 1 d . . .
C7 C 0.11028(14) 0.53757(9) 0.32142(8) 0.0267(3) Uani 1 1 d . . .
H7A H 0.1317 0.4920 0.3189 0.032 Uiso 1 1 calc R . .
N8 N 0.59414(10) 0.34136(7) 0.24577(6) 0.0196(3) Uani 1 1 d . . .
H8B H 0.6210(16) 0.3475(10) 0.2085(10) 0.022(5) Uiso 1 1 d . . .
C8 C 0.1277(2) 0.57033(11) 0.37876(9) 0.0431(5) Uani 1 1 d . . .
H8A H 0.1601 0.5473 0.4140 0.052 Uiso 1 1 calc R . .
C9 C 0.0956(3) 0.63826(12) 0.38237(10) 0.0577(7) Uani 1 1 d . . .
H9A H 0.1075 0.6620 0.4200 0.069 Uiso 1 1 calc R . .
C10 C 0.0454(2) 0.67035(10) 0.32898(9) 0.0423(5) Uani 1 1 d . . .
H10A H 0.0218 0.7156 0.3307 0.051 Uiso 1 1 calc R . .
C11 C -0.18821(12) 0.60412(8) 0.19808(8) 0.0241(3) Uani 1 1 d . . .
H11A H -0.2390 0.6407 0.1847 0.029 Uiso 1 1 calc R . .
H11B H -0.1752 0.6053 0.2433 0.029 Uiso 1 1 calc R . .
C12 C -0.24018(13) 0.53537(9) 0.17787(9) 0.0254(3) Uani 1 1 d . . .
H12A H -0.3151 0.5359 0.1864 0.031 Uiso 1 1 calc R . .
H12B H -0.2408 0.5308 0.1331 0.031 Uiso 1 1 calc R . .
C13 C -0.18451(13) 0.47242(8) 0.20934(8) 0.0242(3) Uani 1 1 d . . .
H13A H -0.1642 0.4825 0.2533 0.029 Uiso 1 1 calc R . .
H13B H -0.2359 0.4347 0.2065 0.029 Uiso 1 1 calc R . .
C14 C -0.04532(13) 0.38515(8) 0.21182(8) 0.0238(3) Uani 1 1 d . . .
H14A H -0.1035 0.3515 0.2072 0.029 Uiso 1 1 calc R . .
H14B H -0.0259 0.3933 0.2561 0.029 Uiso 1 1 calc R . .
C15 C 0.05230(12) 0.35542(8) 0.18515(8) 0.0208(3) Uani 1 1 d . . .
C16 C 0.13970(13) 0.33074(9) 0.22617(8) 0.0242(3) Uani 1 1 d . . .
H16A H 0.1389 0.3353 0.2690 0.029 Uiso 1 1 calc R . .
C17 C 0.22821(14) 0.29934(9) 0.20362(8) 0.0273(3) Uani 1 1 d . . .
H17A H 0.2857 0.2834 0.2317 0.033 Uiso 1 1 calc R . .
C18 C 0.23171(14) 0.29163(9) 0.14010(8) 0.0280(4) Uani 1 1 d . . .
C19 C 0.14288(15) 0.31534(11) 0.09917(8) 0.0339(4) Uani 1 1 d . . .
H19A H 0.1428 0.3097 0.0564 0.041 Uiso 1 1 calc R . .
C20 C 0.05483(14) 0.34708(10) 0.12144(8) 0.0301(4) Uani 1 1 d . . .
H20A H -0.0028 0.3628 0.0934 0.036 Uiso 1 1 calc R . .
C21 C 0.32463(17) 0.25974(12) 0.11360(9) 0.0419(5) Uani 1 1 d . . .
H21A H 0.3180 0.2533 0.0706 0.050 Uiso 1 1 calc R . .
C22 C 0.49318(16) 0.20658(13) 0.10931(9) 0.0414(5) Uani 1 1 d . . .
H22A H 0.5545 0.2371 0.1076 0.050 Uiso 1 1 calc R . .
H22B H 0.4596 0.1989 0.0669 0.050 Uiso 1 1 calc R . .
C23 C 0.53435(16) 0.13786(11) 0.13766(10) 0.0386(4) Uani 1 1 d . . .
H23A H 0.4738 0.1141 0.1525 0.046 Uiso 1 1 calc R . .
H23B H 0.5585 0.1100 0.1047 0.046 Uiso 1 1 calc R . .
C24 C 0.62656(15) 0.14186(9) 0.19129(9) 0.0297(4) Uani 1 1 d . . .
H24A H 0.6526 0.0957 0.2012 0.036 Uiso 1 1 calc R . .
H24B H 0.6860 0.1676 0.1773 0.036 Uiso 1 1 calc R . .
C25 C 0.52904(13) 0.12816(8) 0.28290(8) 0.0249(3) Uani 1 1 d . . .
H25A H 0.5735 0.0914 0.3027 0.030 Uiso 1 1 calc R . .
H25B H 0.4727 0.1077 0.2535 0.030 Uiso 1 1 calc R . .
C26 C 0.47770(12) 0.16790(8) 0.33202(8) 0.0223(3) Uani 1 1 d . . .
C27 C 0.38760(13) 0.26688(9) 0.35575(8) 0.0246(3) Uani 1 1 d . . .
H27A H 0.3596 0.3099 0.3438 0.030 Uiso 1 1 calc R . .
C28 C 0.37582(14) 0.24324(10) 0.41504(8) 0.0295(4) Uani 1 1 d . . .
H28A H 0.3397 0.2695 0.4420 0.035 Uiso 1 1 calc R . .
C29 C 0.41890(14) 0.17978(10) 0.43330(8) 0.0308(4) Uani 1 1 d . . .
H29A H 0.4134 0.1630 0.4731 0.037 Uiso 1 1 calc R . .
C30 C 0.47049(13) 0.14152(9) 0.39138(8) 0.0270(3) Uani 1 1 d . . .
H30A H 0.4999 0.0987 0.4028 0.032 Uiso 1 1 calc R . .
C31 C 0.69816(13) 0.19157(8) 0.29064(8) 0.0246(3) Uani 1 1 d . . .
H31A H 0.7505 0.1549 0.2882 0.029 Uiso 1 1 calc R . .
H31B H 0.6818 0.1937 0.3334 0.029 Uiso 1 1 calc R . .
C32 C 0.74963(13) 0.25955(8) 0.27446(9) 0.0253(3) Uani 1 1 d . . .
H32A H 0.8232 0.2613 0.2956 0.030 Uiso 1 1 calc R . .
H32B H 0.7539 0.2605 0.2299 0.030 Uiso 1 1 calc R . .
C33 C 0.68900(13) 0.32340(8) 0.29204(8) 0.0233(3) Uani 1 1 d . . .
H33A H 0.6641 0.3160 0.3324 0.028 Uiso 1 1 calc R . .
H33B H 0.7389 0.3619 0.2962 0.028 Uiso 1 1 calc R . .
C34 C 0.54718(12) 0.40676(8) 0.26483(8) 0.0221(3) Uani 1 1 d . . .
H34A H 0.6034 0.4417 0.2691 0.026 Uiso 1 1 calc R . .
H34B H 0.5224 0.4006 0.3054 0.026 Uiso 1 1 calc R . .
C35 C 0.45317(12) 0.43172(7) 0.21898(8) 0.0193(3) Uani 1 1 d . . .
C36 C 0.35624(13) 0.45166(8) 0.24072(8) 0.0211(3) Uani 1 1 d . . .
H36A H 0.3492 0.4475 0.2830 0.025 Uiso 1 1 calc R . .
C37 C 0.27021(12) 0.47760(8) 0.20000(8) 0.0213(3) Uani 1 1 d . . .
H37A H 0.2063 0.4903 0.2153 0.026 Uiso 1 1 calc R . .
C38 C 0.27883(12) 0.48469(8) 0.13662(7) 0.0204(3) Uani 1 1 d . . .
C39 C 0.37611(13) 0.46451(9) 0.11461(8) 0.0240(3) Uani 1 1 d . . .
H39A H 0.3832 0.4686 0.0724 0.029 Uiso 1 1 calc R . .
C40 C 0.46188(13) 0.43842(9) 0.15549(8) 0.0241(3) Uani 1 1 d . . .
H40A H 0.5257 0.4253 0.1403 0.029 Uiso 1 1 calc R . .
S1L S 0.1245(4) 0.3598(3) 0.43057(14) 0.0662(13) Uani 0.413(6) 1 d P A 1
C1L C -0.0201(9) 0.3671(4) 0.4220(4) 0.054(3) Uani 0.413(6) 1 d P A 1
F5 F -0.0585(6) 0.3916(7) 0.4749(4) 0.118(4) Uani 0.413(6) 1 d P A 1
F6 F -0.0753(13) 0.3096(4) 0.4096(6) 0.222(8) Uani 0.413(6) 1 d P A 1
O4 O 0.1457(8) 0.3091(5) 0.4793(4) 0.063(2) Uani 0.413(6) 1 d P A 1
O5 O 0.1297(14) 0.3300(8) 0.3697(3) 0.222(9) Uani 0.413(6) 1 d P A 1
O6 O 0.1597(7) 0.4249(5) 0.4408(7) 0.120(5) Uani 0.413(6) 1 d P A 1
S1M S 0.0677(2) 0.34536(5) 0.41713(6) 0.0353(5) Uani 0.587(6) 1 d P A 2
C1M C -0.0576(5) 0.3883(3) 0.4276(3) 0.0432(12) Uani 0.587(6) 1 d P A 2
F5M F -0.0450(5) 0.4283(3) 0.4766(2) 0.091(2) Uani 0.587(6) 1 d P A 2
F6M F -0.1351(3) 0.3441(3) 0.4344(2) 0.0969(17) Uani 0.587(6) 1 d P A 2
O4M O 0.0927(4) 0.3051(3) 0.4726(2) 0.0479(11) Uani 0.587(6) 1 d P A 2
O5M O 0.0330(5) 0.30779(17) 0.36108(15) 0.0703(15) Uani 0.587(6) 1 d P A 2
O6M O 0.1390(5) 0.4002(3) 0.4110(3) 0.0835(19) Uani 0.587(6) 1 d P A 2
F4 F -0.08238(18) 0.42223(10) 0.37804(7) 0.0811(6) Uani 1 1 d . . .
C1N C 0.7581(2) 0.56348(15) 0.36860(13) 0.0570(6) Uani 1 1 d . . .
N1N N 0.69957(18) 0.55143(13) 0.32824(10) 0.0581(5) Uani 1 1 d . . .
C2N C 0.8404(5) 0.5799(3) 0.4202(3) 0.172(3) Uani 1 1 d . . .
H2NA H 0.8112 0.5734 0.4590 0.258 Uiso 1 1 calc R . .
H2NB H 0.8627 0.6268 0.4169 0.258 Uiso 1 1 calc R . .
H2NC H 0.9019 0.5502 0.4190 0.258 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 Cu1 N4 117.27(6) . . ?
N1 Cu1 N3 129.49(6) . . ?
N4 Cu1 N3 111.49(6) . . ?
N1 Cu1 N2 101.71(6) . . ?
N4 Cu1 N2 100.47(6) . . ?
N3 Cu1 N2 81.15(5) . . ?
O1 S1S O3 115.25(9) . . ?
O1 S1S O2 115.31(10) . . ?
O3 S1S O2 114.15(8) . . ?
O1 S1S C1S 104.11(9) . . ?
O3 S1S C1S 103.59(9) . . ?
O2 S1S C1S 102.06(8) . . ?
C1 N1 C2 115.62(14) . . ?
C1 N1 Cu1 133.53(12) . . ?
C2 N1 Cu1 110.27(10) . . ?
F2 C1S F1 107.39(16) . . ?
F2 C1S F3 108.54(17) . . ?
F1 C1S F3 107.11(15) . . ?
F2 C1S S1S 111.84(13) . . ?
F1 C1S S1S 110.97(14) . . ?
F3 C1S S1S 110.81(13) . . ?
N1 C1 C38 124.90(15) . . ?
N1 C1 H1A 117.6 . . ?
C38 C1 H1A 117.6 . . ?
N5 Cu2 N7 127.49(7) . . ?
N5 Cu2 N8 121.12(7) . . ?
N7 Cu2 N8 109.67(6) . . ?
N5 Cu2 N6 101.76(7) . . ?
N7 Cu2 N6 81.45(5) . . ?
N8 Cu2 N6 99.13(6) . . ?
C5 N2 C4 110.28(13) . . ?
C5 N2 C11 109.14(13) . . ?
C4 N2 C11 110.12(12) . . ?
C5 N2 Cu1 100.94(9) . . ?
C4 N2 Cu1 113.79(10) . . ?
C11 N2 Cu1 112.16(10) . . ?
N1 C2 C3 112.28(14) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C7 N3 C6 118.33(14) . . ?
C7 N3 Cu1 128.72(12) . . ?
C6 N3 Cu1 112.82(11) . . ?
C4 C3 C2 115.13(14) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C14 N4 C13 108.94(12) . . ?
C14 N4 Cu1 116.15(10) . . ?
C13 N4 Cu1 111.82(10) . . ?
C14 N4 H4C 107.0(14) . . ?
C13 N4 H4C 105.7(14) . . ?
Cu1 N4 H4C 106.5(14) . . ?
N2 C4 C3 113.98(13) . . ?
N2 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C21 N5 C22 115.56(16) . . ?
C21 N5 Cu2 133.85(14) . . ?
C22 N5 Cu2 109.13(12) . . ?
N2 C5 C6 111.39(13) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C25 N6 C24 111.71(13) . . ?
C25 N6 C31 109.26(13) . . ?
C24 N6 C31 108.96(13) . . ?
C25 N6 Cu2 99.80(10) . . ?
C24 N6 Cu2 113.13(10) . . ?
C31 N6 Cu2 113.71(10) . . ?
N3 C6 C10 121.74(16) . . ?
N3 C6 C5 116.55(14) . . ?
C10 C6 C5 121.68(16) . . ?
C27 N7 C26 118.02(14) . . ?
C27 N7 Cu2 128.79(12) . . ?
C26 N7 Cu2 112.51(11) . . ?
N3 C7 C8 123.01(17) . . ?
N3 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C34 N8 C33 108.77(12) . . ?
C34 N8 Cu2 114.42(10) . . ?
C33 N8 Cu2 112.57(10) . . ?
C34 N8 H8B 109.3(12) . . ?
C33 N8 H8B 106.0(12) . . ?
Cu2 N8 H8B 105.4(12) . . ?
C7 C8 C9 118.37(18) . . ?
C7 C8 H8A 120.8 . . ?
C9 C8 H8A 120.8 . . ?
C8 C9 C10 119.01(19) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C6 C10 C9 119.50(18) . . ?
C6 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
N2 C11 C12 114.02(13) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 115.15(14) . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N4 C13 C12 113.88(14) . . ?
N4 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
N4 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C15 113.79(13) . . ?
N4 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N4 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 118.44(15) . . ?
C20 C15 C14 122.43(15) . . ?
C16 C15 C14 118.96(15) . . ?
C17 C16 C15 120.81(16) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C18 C17 C16 120.97(15) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 117.98(16) . . ?
C17 C18 C21 123.17(15) . . ?
C19 C18 C21 118.85(16) . . ?
C20 C19 C18 121.22(17) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C15 C20 C19 120.56(15) . . ?
C15 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
N5 C21 C18 124.84(18) . . ?
N5 C21 H21A 117.6 . . ?
C18 C21 H21A 117.6 . . ?
N5 C22 C23 112.82(17) . . ?
N5 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N5 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 116.12(17) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
N6 C24 C23 114.81(15) . . ?
N6 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
N6 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
N6 C25 C26 110.40(14) . . ?
N6 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N6 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N7 C26 C30 121.86(16) . . ?
N7 C26 C25 115.75(14) . . ?
C30 C26 C25 122.38(15) . . ?
N7 C27 C28 123.12(16) . . ?
N7 C27 H27A 118.4 . . ?
C28 C27 H27A 118.4 . . ?
C29 C28 C27 118.60(16) . . ?
C29 C28 H28A 120.7 . . ?
C27 C28 H28A 120.7 . . ?
C28 C29 C30 119.10(16) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C29 C30 C26 119.27(16) . . ?
C29 C30 H30A 120.4 . . ?
C26 C30 H30A 120.4 . . ?
N6 C31 C32 113.79(13) . . ?
N6 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N6 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 114.55(14) . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N8 C33 C32 113.47(14) . . ?
N8 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
N8 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N8 C34 C35 113.12(13) . . ?
N8 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
N8 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C40 C35 C36 118.55(14) . . ?
C40 C35 C34 121.71(14) . . ?
C36 C35 C34 119.68(15) . . ?
C37 C36 C35 120.90(15) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C36 C37 C38 120.70(14) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C37 C38 C39 118.51(14) . . ?
C37 C38 C1 122.61(14) . . ?
C39 C38 C1 118.84(15) . . ?
C40 C39 C38 120.60(15) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C35 120.74(15) . . ?
C39 C40 H40A 119.6 . . ?
C35 C40 H40A 119.6 . . ?
O6 S1L O4 119.8(6) . . ?
O6 S1L O5 118.4(9) . . ?
O4 S1L O5 111.2(6) . . ?
O6 S1L C1L 104.1(5) . . ?
O4 S1L C1L 102.8(5) . . ?
O5 S1L C1L 95.5(7) . . ?
F6 C1L F5 103.7(11) . . ?
F6 C1L F4 104.6(7) . . ?
F5 C1L F4 94.0(7) . . ?
F6 C1L S1L 116.3(9) . . ?
F5 C1L S1L 112.8(6) . . ?
F4 C1L S1L 122.0(6) . . ?
O6M S1M O4M 114.9(3) . . ?
O6M S1M O5M 115.8(4) . . ?
O4M S1M O5M 116.0(3) . . ?
O6M S1M C1M 102.9(4) . . ?
O4M S1M C1M 104.4(3) . . ?
O5M S1M C1M 99.6(3) . . ?
F4 C1M F5M 111.4(5) . . ?
F4 C1M F6M 109.4(5) . . ?
F5M C1M F6M 108.3(6) . . ?
F4 C1M S1M 105.1(4) . . ?
F5M C1M S1M 111.0(5) . . ?
F6M C1M S1M 111.5(4) . . ?
C1M F4 C1L 23.1(4) . . ?
N1N C1N C2N 177.0(4) . . ?
C1N C2N H2NA 109.5 . . ?
C1N C2N H2NB 109.5 . . ?
H2NA C2N H2NB 109.5 . . ?
C1N C2N H2NC 109.5 . . ?
H2NA C2N H2NC 109.5 . . ?
H2NB C2N H2NC 109.5 . . ?
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 N1 1.9748(16) . ?
Cu1 N4 2.0458(15) . ?
Cu1 N3 2.0504(16) . ?
Cu1 N2 2.2031(15) . ?
S1S O1 1.4400(15) . ?
S1S O3 1.4452(15) . ?
S1S O2 1.4473(14) . ?
S1S C1S 1.830(2) . ?
F1 C1S 1.336(2) . ?
N1 C1 1.287(2) . ?
N1 C2 1.487(2) . ?
C1S F2 1.329(2) . ?
C1S F3 1.339(2) . ?
C1 C38 1.476(2) . ?
C1 H1A 0.9300 . ?
Cu2 N5 1.9836(18) . ?
Cu2 N7 2.0576(16) . ?
Cu2 N8 2.0585(15) . ?
Cu2 N6 2.2118(15) . ?
N2 C5 1.475(2) . ?
N2 C4 1.483(2) . ?
N2 C11 1.491(2) . ?
C2 C3 1.531(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N3 C7 1.346(2) . ?
N3 C6 1.351(2) . ?
C3 C4 1.526(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N4 C14 1.482(2) . ?
N4 C13 1.490(2) . ?
N4 H4C 0.79(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 C21 1.277(2) . ?
N5 C22 1.492(2) . ?
C5 C6 1.510(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N6 C25 1.484(2) . ?
N6 C24 1.484(2) . ?
N6 C31 1.488(2) . ?
C6 C10 1.383(3) . ?
N7 C27 1.350(2) . ?
N7 C26 1.352(2) . ?
C7 C8 1.385(3) . ?
C7 H7A 0.9300 . ?
N8 C34 1.479(2) . ?
N8 C33 1.488(2) . ?
N8 H8B 0.91(2) . ?
C8 C9 1.385(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.389(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.525(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.524(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.519(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.389(2) . ?
C15 C16 1.398(2) . ?
C16 C17 1.396(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.403(2) . ?
C18 C21 1.485(3) . ?
C19 C20 1.391(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.532(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.526(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.515(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.393(2) . ?
C27 C28 1.384(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.383(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.388(3) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.528(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.525(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.514(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.394(2) . ?
C35 C36 1.399(2) . ?
C36 C37 1.391(2) . ?
C36 H36A 0.9300 . ?
C37 C38 1.392(2) . ?
C37 H37A 0.9300 . ?
C38 C39 1.407(2) . ?
C39 C40 1.392(2) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
S1L O6 1.350(9) . ?
S1L O4 1.442(8) . ?
S1L O5 1.446(8) . ?
S1L C1L 1.786(11) . ?
C1L F6 1.321(11) . ?
C1L F5 1.374(12) . ?
C1L F4 1.571(8) . ?
S1M O6M 1.402(5) . ?
S1M O4M 1.433(5) . ?
S1M O5M 1.433(4) . ?
S1M C1M 1.803(5) . ?
C1M F4 1.262(6) . ?
C1M F5M 1.307(7) . ?
C1M F6M 1.312(8) . ?
C1N N1N 1.088(3) . ?
C1N C2N 1.452(5) . ?
C2N H2NA 0.9600 . ?
C2N H2NB 0.9600 . ?
C2N H2NC 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N1 C1 -93.86(18) . . . . ?
N3 Cu1 N1 C1 69.63(19) . . . . ?
N2 Cu1 N1 C1 157.74(17) . . . . ?
N4 Cu1 N1 C2 76.76(12) . . . . ?
N3 Cu1 N1 C2 -119.75(11) . . . . ?
N2 Cu1 N1 C2 -31.64(12) . . . . ?
O1 S1S C1S F2 -61.36(17) . . . . ?
O3 S1S C1S F2 59.53(16) . . . . ?
O2 S1S C1S F2 178.34(14) . . . . ?
O1 S1S C1S F1 58.53(15) . . . . ?
O3 S1S C1S F1 179.42(12) . . . . ?
O2 S1S C1S F1 -61.77(14) . . . . ?
O1 S1S C1S F3 177.40(13) . . . . ?
O3 S1S C1S F3 -61.72(14) . . . . ?
O2 S1S C1S F3 57.10(15) . . . . ?
C2 N1 C1 C38 176.26(15) . . . . ?
Cu1 N1 C1 C38 -13.5(3) . . . . ?
N1 Cu1 N2 C5 -96.61(10) . . . . ?
N4 Cu1 N2 C5 142.45(10) . . . . ?
N3 Cu1 N2 C5 32.07(10) . . . . ?
N1 Cu1 N2 C4 21.49(11) . . . . ?
N4 Cu1 N2 C4 -99.45(11) . . . . ?
N3 Cu1 N2 C4 150.17(11) . . . . ?
N1 Cu1 N2 C11 147.33(10) . . . . ?
N4 Cu1 N2 C11 26.39(11) . . . . ?
N3 Cu1 N2 C11 -83.99(11) . . . . ?
C1 N1 C2 C3 -126.33(16) . . . . ?
Cu1 N1 C2 C3 61.20(15) . . . . ?
N1 Cu1 N3 C7 -102.62(15) . . . . ?
N4 Cu1 N3 C7 61.62(15) . . . . ?
N2 Cu1 N3 C7 159.46(15) . . . . ?
N1 Cu1 N3 C6 81.68(13) . . . . ?
N4 Cu1 N3 C6 -114.07(11) . . . . ?
N2 Cu1 N3 C6 -16.24(11) . . . . ?
N1 C2 C3 C4 -84.33(17) . . . . ?
N1 Cu1 N4 C14 94.71(12) . . . . ?
N3 Cu1 N4 C14 -71.65(12) . . . . ?
N2 Cu1 N4 C14 -156.18(11) . . . . ?
N1 Cu1 N4 C13 -139.41(10) . . . . ?
N3 Cu1 N4 C13 54.23(12) . . . . ?
N2 Cu1 N4 C13 -30.30(11) . . . . ?
C5 N2 C4 C3 75.37(17) . . . . ?
C11 N2 C4 C3 -164.13(13) . . . . ?
Cu1 N2 C4 C3 -37.22(16) . . . . ?
C2 C3 C4 N2 68.49(18) . . . . ?
N7 Cu2 N5 C21 72.1(3) . . . . ?
N8 Cu2 N5 C21 -91.4(2) . . . . ?
N6 Cu2 N5 C21 160.3(2) . . . . ?
N7 Cu2 N5 C22 -122.80(15) . . . . ?
N8 Cu2 N5 C22 73.74(17) . . . . ?
N6 Cu2 N5 C22 -34.62(16) . . . . ?
C4 N2 C5 C6 -163.58(13) . . . . ?
C11 N2 C5 C6 75.33(16) . . . . ?
Cu1 N2 C5 C6 -42.95(14) . . . . ?
N5 Cu2 N6 C25 -94.52(11) . . . . ?
N7 Cu2 N6 C25 32.17(10) . . . . ?
N8 Cu2 N6 C25 140.86(10) . . . . ?
N5 Cu2 N6 C24 24.30(12) . . . . ?
N7 Cu2 N6 C24 150.98(12) . . . . ?
N8 Cu2 N6 C24 -100.32(11) . . . . ?
N5 Cu2 N6 C31 149.29(11) . . . . ?
N7 Cu2 N6 C31 -84.03(11) . . . . ?
N8 Cu2 N6 C31 24.67(11) . . . . ?
C7 N3 C6 C10 1.2(3) . . . . ?
Cu1 N3 C6 C10 177.39(16) . . . . ?
C7 N3 C6 C5 179.36(15) . . . . ?
Cu1 N3 C6 C5 -4.46(18) . . . . ?
N2 C5 C6 N3 35.2(2) . . . . ?
N2 C5 C6 C10 -146.60(18) . . . . ?
N5 Cu2 N7 C27 -104.22(15) . . . . ?
N8 Cu2 N7 C27 60.77(15) . . . . ?
N6 Cu2 N7 C27 157.47(14) . . . . ?
N5 Cu2 N7 C26 85.54(13) . . . . ?
N8 Cu2 N7 C26 -109.47(11) . . . . ?
N6 Cu2 N7 C26 -12.77(11) . . . . ?
C6 N3 C7 C8 -1.3(3) . . . . ?
Cu1 N3 C7 C8 -176.84(16) . . . . ?
N5 Cu2 N8 C34 95.87(12) . . . . ?
N7 Cu2 N8 C34 -70.25(11) . . . . ?
N6 Cu2 N8 C34 -154.37(11) . . . . ?
N5 Cu2 N8 C33 -139.29(11) . . . . ?
N7 Cu2 N8 C33 54.60(12) . . . . ?
N6 Cu2 N8 C33 -29.52(11) . . . . ?
N3 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
N3 C6 C10 C9 0.2(3) . . . . ?
C5 C6 C10 C9 -177.9(2) . . . . ?
C8 C9 C10 C6 -1.5(4) . . . . ?
C5 N2 C11 C12 -156.68(14) . . . . ?
C4 N2 C11 C12 82.13(17) . . . . ?
Cu1 N2 C11 C12 -45.68(17) . . . . ?
N2 C11 C12 C13 73.71(19) . . . . ?
C14 N4 C13 C12 -174.52(14) . . . . ?
Cu1 N4 C13 C12 55.73(16) . . . . ?
C11 C12 C13 N4 -80.08(19) . . . . ?
C13 N4 C14 C15 177.13(13) . . . . ?
Cu1 N4 C14 C15 -55.55(17) . . . . ?
N4 C14 C15 C20 -49.5(2) . . . . ?
N4 C14 C15 C16 135.43(15) . . . . ?
C20 C15 C16 C17 0.9(2) . . . . ?
C14 C15 C16 C17 176.21(15) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C16 C17 C18 C21 178.92(19) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C21 C18 C19 C20 -178.5(2) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
C14 C15 C20 C19 -175.61(17) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C22 N5 C21 C18 177.2(2) . . . . ?
Cu2 N5 C21 C18 -18.4(4) . . . . ?
C17 C18 C21 N5 -4.9(4) . . . . ?
C19 C18 C21 N5 175.0(2) . . . . ?
C21 N5 C22 C23 -129.3(2) . . . . ?
Cu2 N5 C22 C23 62.6(2) . . . . ?
N5 C22 C23 C24 -82.8(2) . . . . ?
C25 N6 C24 C23 73.99(19) . . . . ?
C31 N6 C24 C23 -165.20(15) . . . . ?
Cu2 N6 C24 C23 -37.68(18) . . . . ?
C22 C23 C24 N6 66.5(2) . . . . ?
C24 N6 C25 C26 -166.12(13) . . . . ?
C31 N6 C25 C26 73.25(16) . . . . ?
Cu2 N6 C25 C26 -46.26(14) . . . . ?
C27 N7 C26 C30 -1.6(2) . . . . ?
Cu2 N7 C26 C30 169.80(12) . . . . ?
C27 N7 C26 C25 177.58(14) . . . . ?
Cu2 N7 C26 C25 -11.03(17) . . . . ?
N6 C25 C26 N7 42.33(19) . . . . ?
N6 C25 C26 C30 -138.51(15) . . . . ?
C26 N7 C27 C28 0.4(2) . . . . ?
Cu2 N7 C27 C28 -169.42(13) . . . . ?
N7 C27 C28 C29 1.0(3) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C28 C29 C30 C26 0.0(3) . . . . ?
N7 C26 C30 C29 1.4(2) . . . . ?
C25 C26 C30 C29 -177.71(15) . . . . ?
C25 N6 C31 C32 -154.91(14) . . . . ?
C24 N6 C31 C32 82.79(17) . . . . ?
Cu2 N6 C31 C32 -44.40(16) . . . . ?
N6 C31 C32 C33 73.28(19) . . . . ?
C34 N8 C33 C32 -175.49(13) . . . . ?
Cu2 N8 C33 C32 56.62(16) . . . . ?
C31 C32 C33 N8 -81.21(18) . . . . ?
C33 N8 C34 C35 177.09(13) . . . . ?
Cu2 N8 C34 C35 -56.08(16) . . . . ?
N8 C34 C35 C40 -52.1(2) . . . . ?
N8 C34 C35 C36 130.80(15) . . . . ?
C40 C35 C36 C37 0.0(2) . . . . ?
C34 C35 C36 C37 177.19(14) . . . . ?
C35 C36 C37 C38 -0.4(2) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C36 C37 C38 C1 -177.11(15) . . . . ?
N1 C1 C38 C37 0.1(3) . . . . ?
N1 C1 C38 C39 -177.57(17) . . . . ?
C37 C38 C39 C40 -0.4(2) . . . . ?
C1 C38 C39 C40 177.36(15) . . . . ?
C38 C39 C40 C35 0.0(3) . . . . ?
C36 C35 C40 C39 0.1(2) . . . . ?
C34 C35 C40 C39 -176.97(15) . . . . ?
O6 S1L C1L F6 178.1(10) . . . . ?
O4 S1L C1L F6 -56.3(10) . . . . ?
O5 S1L C1L F6 57.0(10) . . . . ?
O6 S1L C1L F5 -62.2(9) . . . . ?
O4 S1L C1L F5 63.4(8) . . . . ?
O5 S1L C1L F5 176.7(9) . . . . ?
O6 S1L C1L F4 48.4(9) . . . . ?
O4 S1L C1L F4 174.0(6) . . . . ?
O5 S1L C1L F4 -72.7(9) . . . . ?
O6M S1M C1M F4 61.7(5) . . . . ?
O4M S1M C1M F4 -177.9(4) . . . . ?
O5M S1M C1M F4 -57.8(4) . . . . ?
O6M S1M C1M F5M -58.9(6) . . . . ?
O4M S1M C1M F5M 61.5(5) . . . . ?
O5M S1M C1M F5M -178.4(5) . . . . ?
O6M S1M C1M F6M -179.8(5) . . . . ?
O4M S1M C1M F6M -59.4(5) . . . . ?
O5M S1M C1M F6M 60.7(4) . . . . ?
F5M C1M F4 C1L 133.9(17) . . . . ?
F6M C1M F4 C1L -106.3(15) . . . . ?
S1M C1M F4 C1L 13.6(12) . . . . ?
F6 C1L F4 C1M 93.9(18) . . . . ?
F5 C1L F4 C1M -11.4(11) . . . . ?
S1L C1L F4 C1M -131.5(17) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 210.9 27.7
2 0.500 1.000 0.000 210.9 27.8
