#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022165.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_7022165
loop_
_publ_author_name
'Yang, En-Cui'
'Liu, Zhong-Yi'
'Zhang, Cui-Hua'
'Yang, You-Li'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Structural diversity directed by switchable coordination of substitute
 groups in a ternary Cu(II)-triazole-sulfoisophthalate self-assembly
 system: synthesis, crystal structures and magnetic behavior.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1581
_journal_page_last               1590
_journal_paper_doi               10.1039/c2dt31935g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C26 H41.5 Cu3 N16 O21.75 S2'
_chemical_formula_weight         1180.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.998(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.056(15)
_cell_length_b                   17.915(11)
_cell_length_c                   21.160(12)
_cell_measurement_reflns_used    2961
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.50
_cell_volume                     8743(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21913
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.8148
_exptl_absorpt_correction_T_min  0.7907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4820
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_platon_squeeze_details
; The unit cell contains 16 methanol molecules and 16 water molecules both of
which have been treated as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0633
_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)+(0.1036P)²+8.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                5230
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31935g.txt
_cod_data_source_block           n110304b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C26 H41.50 Cu3 N16 O21.75 S2'
_cod_database_code               7022165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu 0.23008(3) 0.57978(4) 0.27796(3) 0.0218(2) Uani 1 1 d . B .
Cu2 Cu 0.23188(3) 0.38665(4) 0.25764(4) 0.0237(2) Uani 1 1 d . . .
S1 S 0.39962(7) 0.79877(11) 0.57627(9) 0.0425(5) Uani 1 1 d . . .
S2 S 0.07789(9) 0.25242(15) 0.47676(14) 0.0677(8) Uani 1 1 d D . .
O1 O 0.21172(17) 0.5700(2) 0.3905(2) 0.0291(10) Uani 1 1 d . . .
O2 O 0.25757(16) 0.6548(2) 0.3551(2) 0.0260(10) Uani 1 1 d . . .
O3 O 0.27792(17) 0.6472(3) 0.7013(2) 0.0307(10) Uani 1 1 d . . .
O4 O 0.2412(3) 0.5515(3) 0.6311(3) 0.0676(19) Uani 1 1 d . . .
O5 O 0.4477(2) 0.7546(4) 0.5733(3) 0.0662(18) Uani 1 1 d . . .
O6 O 0.3801(2) 0.8535(3) 0.5222(3) 0.0666(18) Uani 1 1 d . . .
O7 O 0.4118(2) 0.8270(3) 0.6444(3) 0.0599(16) Uani 1 1 d . . .
O8 O 0.1952(2) 0.3660(3) 0.3317(2) 0.0485(14) Uani 1 1 d . . .
O9 O 0.2509(2) 0.2767(3) 0.3242(3) 0.0485(14) Uani 1 1 d . . .
O10 O 0.30011(19) 0.0704(3) 0.5007(3) 0.0430(12) Uani 1 1 d . A .
O11 O 0.2301(2) 0.0406(3) 0.5353(3) 0.0419(12) Uani 1 1 d . A .
H11 H 0.2468 0.0002 0.5443 0.063 Uiso 1 1 calc R . .
O12 O 0.0753(6) 0.2064(7) 0.5285(6) 0.087(3) Uani 0.511(7) 1 d PDU A 1
O13 O 0.0298(4) 0.2308(8) 0.4102(5) 0.088(3) Uani 0.511(7) 1 d PDU A 1
O14 O 0.0722(6) 0.3290(5) 0.4853(7) 0.091(3) Uani 0.511(7) 1 d PDU A 1
O12' O 0.1080(5) 0.2974(7) 0.5408(5) 0.087(3) Uani 0.489(7) 1 d PDU A 2
O13' O 0.0586(5) 0.1849(6) 0.4931(8) 0.088(3) Uani 0.489(7) 1 d PDU A 2
O14' O 0.0400(5) 0.2967(7) 0.4252(6) 0.091(3) Uani 0.489(7) 1 d PDU A 2
O15 O 0.2817(2) 0.6353(3) 0.2274(3) 0.0531(14) Uani 1 1 d . . .
H15A H 0.3118 0.6224 0.2209 0.080 Uiso 1 1 d R . .
H15B H 0.2653 0.6682 0.1970 0.080 Uiso 1 1 d R . .
O16 O 0.19338(16) 0.4950(2) 0.2180(2) 0.0232(9) Uani 1 1 d . . .
H16 H 0.2001 0.5030 0.1759 0.028 Uiso 1 1 calc R B .
N1 N 0.29886(19) 0.5159(3) 0.3308(2) 0.0234(11) Uani 1 1 d . . .
N2 N 0.29879(19) 0.4402(3) 0.3236(2) 0.0252(12) Uani 1 1 d . . .
N3 N 0.3824(2) 0.4732(3) 0.3978(3) 0.0384(15) Uani 1 1 d . . .
N4 N 0.4403(3) 0.4725(4) 0.4457(4) 0.075(2) Uani 1 1 d . B .
H4A H 0.4600 0.4367 0.4352 0.112 Uiso 1 1 d R . .
H4B H 0.4407 0.4641 0.4873 0.112 Uiso 1 1 d R . .
N5 N 0.1122(2) 0.3836(3) 0.1549(3) 0.0368(14) Uani 1 1 d . . .
N6 N 0.16215(19) 0.3426(3) 0.1865(3) 0.0276(12) Uani 1 1 d . . .
N7 N 0.0993(2) 0.2726(3) 0.1114(3) 0.0309(13) Uani 1 1 d . . .
N8 N 0.0762(2) 0.2083(3) 0.0715(3) 0.0393(15) Uani 1 1 d . B .
H8A H 0.0662 0.2192 0.0273 0.059 Uiso 1 1 d R . .
H8B H 0.0449 0.1935 0.0784 0.059 Uiso 1 1 d R . .
N9 N 0.1090(2) 0.6031(3) 0.1854(3) 0.0324(13) Uani 1 1 d . . .
N10 N 0.15904(19) 0.6378(3) 0.2276(2) 0.0253(12) Uani 1 1 d . B .
N11 N 0.0938(2) 0.7214(3) 0.1799(3) 0.0321(13) Uani 1 1 d . . .
N12 N 0.0677(2) 0.7930(3) 0.1631(4) 0.0512(18) Uani 1 1 d . B .
H12A H 0.0514 0.7971 0.1176 0.077 Uiso 1 1 d R . .
H12B H 0.0408 0.7985 0.1804 0.077 Uiso 1 1 d R . .
C1 C 0.3492(3) 0.4148(4) 0.3649(3) 0.0356(17) Uani 1 1 d . . .
H1 H 0.3603 0.3649 0.3708 0.043 Uiso 1 1 calc R . .
C2 C 0.3499(3) 0.5346(4) 0.3768(3) 0.0333(16) Uani 1 1 d . B .
H2 H 0.3616 0.5829 0.3922 0.040 Uiso 1 1 calc R . .
C3 C 0.1531(2) 0.2768(3) 0.1603(3) 0.0269(14) Uani 1 1 d . . .
H3 H 0.1798 0.2378 0.1733 0.032 Uiso 1 1 calc R . .
C4 C 0.0750(2) 0.3390(4) 0.1097(4) 0.0372(18) Uani 1 1 d . B .
H4 H 0.0374 0.3519 0.0808 0.045 Uiso 1 1 calc R . .
C5 C 0.1489(2) 0.7095(4) 0.2235(3) 0.0297(15) Uani 1 1 d . B .
H5 H 0.1754 0.7464 0.2469 0.036 Uiso 1 1 calc R . .
C6 C 0.0703(3) 0.6547(4) 0.1583(4) 0.0384(18) Uani 1 1 d . B .
H6 H 0.0321 0.6463 0.1285 0.046 Uiso 1 1 calc R . .
Cu3 Cu 0.10892(10) 0.48977(14) 0.18909(17) 0.0224(6) Uani 0.493(4) 1 d P B -1
O19 O 0.1236(7) 0.5221(9) 0.0598(7) 0.068(4) Uani 0.493(4) 1 d P B -1
N13 N -0.0142(3) 0.4804(7) 0.0995(3) 0.048(3) Uani 0.493(4) 1 d PGU B -1
N14 N 0.0280(2) 0.4878(5) 0.1675(4) 0.0281(17) Uani 0.493(4) 1 d PGU B -1
C8 C -0.0017(3) 0.4937(5) 0.2124(3) 0.032(2) Uani 0.493(4) 1 d PGDU B -1
H8 H 0.0155 0.4990 0.2599 0.038 Uiso 0.493(4) 1 calc PR B -1
N15 N -0.0621(2) 0.4900(5) 0.1722(4) 0.0278(17) Uani 0.493(4) 1 d PGDU B -1
C9 C -0.0698(3) 0.4817(8) 0.1024(3) 0.054(3) Uani 0.493(4) 1 d PGDU B -1
H9 H -0.1052 0.4779 0.0651 0.064 Uiso 0.493(4) 1 calc PR B -1
N16 N -0.1072(4) 0.4919(13) 0.1970(7) 0.036(3) Uani 0.493(4) 1 d PDU B -1
H16A H -0.1276 0.5331 0.1776 0.043 Uiso 0.493(4) 1 d PR B -1
H16B H -0.1303 0.4533 0.1759 0.043 Uiso 0.493(4) 1 d PR B -1
Cu3' Cu 0.10967(10) 0.49603(14) 0.15808(16) 0.0254(6) Uani 0.507(4) 1 d P B -2
O19' O 0.1210(7) 0.4807(13) 0.3034(9) 0.068(4) Uani 0.507(4) 1 d P B -2
N13' N -0.0116(3) 0.4893(7) 0.1384(3) 0.048(3) Uani 0.507(4) 1 d PGU B -2
N14' N 0.0285(2) 0.4971(5) 0.1065(3) 0.0281(17) Uani 0.507(4) 1 d PGU B -2
C8' C -0.0034(2) 0.5011(6) 0.0344(3) 0.032(2) Uani 0.507(4) 1 d PGDU B -2
H8' H 0.0122 0.5063 0.0013 0.038 Uiso 0.507(4) 1 calc PR B -2
N15' N -0.0632(2) 0.4957(5) 0.0218(3) 0.0278(17) Uani 0.507(4) 1 d PGDU B -2
C9' C -0.0683(3) 0.4884(7) 0.0861(4) 0.054(3) Uani 0.507(4) 1 d PGDU B -2
H9' H -0.1027 0.4839 0.0927 0.064 Uiso 0.507(4) 1 calc PR B -2
N16' N -0.1098(4) 0.5014(8) -0.0433(4) 0.036(3) Uani 0.507(4) 1 d PDU B -2
H16C H -0.1271 0.4572 -0.0440 0.043 Uiso 0.507(4) 1 d PR B -2
H16D H -0.1352 0.5364 -0.0420 0.043 Uiso 0.507(4) 1 d PR B -2
C10 C 0.2728(2) 0.6551(3) 0.4744(3) 0.0224(13) Uani 1 1 d . . .
C11 C 0.2586(3) 0.6236(4) 0.5246(3) 0.0282(15) Uani 1 1 d . . .
H11A H 0.2305 0.5864 0.5131 0.034 Uiso 1 1 calc R . .
C12 C 0.2857(3) 0.6463(4) 0.5924(3) 0.0303(15) Uani 1 1 d . . .
C13 C 0.3284(3) 0.7014(4) 0.6090(3) 0.0300(15) Uani 1 1 d . . .
H13 H 0.3470 0.7177 0.6541 0.036 Uiso 1 1 calc R . .
C14 C 0.3429(2) 0.7316(3) 0.5575(3) 0.0270(14) Uani 1 1 d . . .
C15 C 0.3141(2) 0.7098(4) 0.4900(3) 0.0273(14) Uani 1 1 d . . .
H15 H 0.3228 0.7320 0.4554 0.033 Uiso 1 1 calc R . .
C16 C 0.2444(2) 0.6249(3) 0.4016(3) 0.0210(13) Uani 1 1 d . . .
C17 C 0.2679(3) 0.6121(4) 0.6458(3) 0.0333(16) Uani 1 1 d . . .
C18 C 0.1995(3) 0.2564(4) 0.3964(3) 0.0276(14) Uani 1 1 d . A .
C19 C 0.2324(3) 0.1938(3) 0.4259(3) 0.0257(14) Uani 1 1 d . . .
H19 H 0.2645 0.1818 0.4162 0.031 Uiso 1 1 calc R . .
C20 C 0.2173(2) 0.1494(4) 0.4697(3) 0.0264(14) Uani 1 1 d . A .
C21 C 0.1695(3) 0.1669(4) 0.4844(3) 0.0325(16) Uani 1 1 d . . .
H21 H 0.1587 0.1359 0.5127 0.039 Uiso 1 1 calc R A .
C22 C 0.1381(3) 0.2304(4) 0.4569(3) 0.0348(16) Uani 1 1 d . A .
C23 C 0.1528(3) 0.2747(4) 0.4123(3) 0.0338(16) Uani 1 1 d . . .
H23 H 0.1310 0.3171 0.3931 0.041 Uiso 1 1 calc R A .
C24 C 0.2163(3) 0.3026(4) 0.3468(3) 0.0355(17) Uani 1 1 d . . .
C25 C 0.2538(3) 0.0825(4) 0.5029(3) 0.0267(14) Uani 1 1 d . . .
O17 O 0.5367(10) 0.4059(14) 0.4004(12) 0.067(6) Uani 0.25 1 d PU . .
O18 O 0.5000 0.7523(6) 0.7500 0.080(3) Uani 1 2 d S . .
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'
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
O16 Cu1 N10 87.87(18) . .
O16 Cu1 N1 90.15(18) . .
N10 Cu1 N1 176.1(2) . .
O16 Cu1 O2 164.77(17) . .
N10 Cu1 O2 92.08(19) . .
N1 Cu1 O2 88.96(18) . .
O16 Cu1 O15 104.5(2) . .
N10 Cu1 O15 94.4(2) . .
N1 Cu1 O15 89.3(2) . .
O2 Cu1 O15 90.69(19) . .
N2 Cu2 N6 174.2(2) . .
N2 Cu2 O3 92.26(19) . 6_565
N6 Cu2 O3 88.3(2) . 6_565
N2 Cu2 O8 93.2(2) . .
N6 Cu2 O8 89.0(2) . .
O3 Cu2 O8 151.3(2) 6_565 .
N2 Cu2 O16 87.98(18) . .
N6 Cu2 O16 86.35(18) . .
O3 Cu2 O16 107.71(17) 6_565 .
O8 Cu2 O16 100.58(18) . .
N2 Cu2 O9 93.81(19) . .
N6 Cu2 O9 91.9(2) . .
O3 Cu2 O9 94.16(18) 6_565 .
O8 Cu2 O9 57.42(19) . .
O16 Cu2 O9 157.98(18) . .
O6 S1 O7 115.4(4) . .
O6 S1 O5 111.4(4) . .
O7 S1 O5 112.1(3) . .
O6 S1 C14 106.7(3) . .
O7 S1 C14 107.3(3) . .
O5 S1 C14 102.9(3) . .
O14' S2 O12 137.0(9) . .
O14' S2 O13' 119.7(6) . .
O12 S2 O13' 33.4(7) . .
O14' S2 O14 57.7(6) . .
O12 S2 O14 116.1(6) . .
O13' S2 O14 139.1(8) . .
O14' S2 O12' 110.6(6) . .
O12 S2 O12' 76.7(6) . .
O13' S2 O12' 110.0(6) . .
O14 S2 O12' 52.9(6) . .
O14' S2 O13 49.9(6) . .
O12 S2 O13 108.6(6) . .
O13' S2 O13 77.3(7) . .
O14 S2 O13 106.8(5) . .
O12' S2 O13 156.9(7) . .
O14' S2 C22 109.2(6) . .
O12 S2 C22 111.2(6) . .
O13' S2 C22 106.0(7) . .
O14 S2 C22 113.0(6) . .
O12' S2 C22 99.2(6) . .
O13 S2 C22 99.6(5) . .
C16 O2 Cu1 103.6(4) . .
C17 O3 Cu2 116.2(4) . 6_566
C24 O8 Cu2 95.0(5) . .
C24 O9 Cu2 84.8(4) . .
C25 O11 H11 109.5 . .
Cu1 O15 H15A 132.8 . .
Cu1 O15 H15B 118.5 . .
H15A O15 H15B 105.2 . .
Cu1 O16 Cu3 114.5(2) . .
Cu1 O16 Cu3' 121.2(2) . .
Cu3 O16 Cu3' 19.64(7) . .
Cu1 O16 Cu2 114.51(17) . .
Cu3 O16 Cu2 109.74(19) . .
Cu3' O16 Cu2 116.86(19) . .
Cu1 O16 H16 105.7 . .
Cu3 O16 H16 105.7 . .
Cu3' O16 H16 86.1 . .
Cu2 O16 H16 105.7 . .
C2 N1 N2 107.1(5) . .
C2 N1 Cu1 130.1(4) . .
N2 N1 Cu1 122.8(3) . .
C1 N2 N1 108.2(5) . .
C1 N2 Cu2 129.8(5) . .
N1 N2 Cu2 121.9(3) . .
C2 N3 C1 107.2(5) . .
C2 N3 N4 124.6(6) . .
C1 N3 N4 128.2(6) . .
N3 N4 H4A 110.1 . .
N3 N4 H4B 108.9 . .
H4A N4 H4B 109.5 . .
C4 N5 N6 106.3(5) . .
C4 N5 Cu3' 127.6(5) . .
N6 N5 Cu3' 123.4(4) . .
C4 N5 Cu3 135.1(4) . .
N6 N5 Cu3 118.5(4) . .
Cu3' N5 Cu3 19.05(8) . .
C3 N6 N5 107.8(5) . .
C3 N6 Cu2 130.7(4) . .
N5 N6 Cu2 121.6(4) . .
C4 N7 C3 106.4(5) . .
C4 N7 N8 129.6(5) . .
C3 N7 N8 124.0(5) . .
N7 N8 H8A 109.3 . .
N7 N8 H8B 109.0 . .
H8A N8 H8B 109.5 . .
C6 N9 N10 107.4(5) . .
C6 N9 Cu3' 129.9(4) . .
N10 N9 Cu3' 120.9(4) . .
C6 N9 Cu3 135.7(4) . .
N10 N9 Cu3 116.3(4) . .
Cu3' N9 Cu3 19.18(8) . .
C5 N10 N9 107.3(5) . .
C5 N10 Cu1 131.7(4) . .
N9 N10 Cu1 120.9(4) . .
C6 N11 C5 107.0(5) . .
C6 N11 N12 128.8(5) . .
C5 N11 N12 124.2(5) . .
N11 N12 H12A 108.4 . .
N11 N12 H12B 110.2 . .
H12A N12 H12B 109.5 . .
N2 C1 N3 108.4(6) . .
N2 C1 H1 125.8 . .
N3 C1 H1 125.8 . .
N1 C2 N3 109.1(6) . .
N1 C2 H2 125.5 . .
N3 C2 H2 125.5 . .
N6 C3 N7 109.8(5) . .
N6 C3 H3 125.1 . .
N7 C3 H3 125.1 . .
N5 C4 N7 109.8(5) . .
N5 C4 H4 125.1 . .
N7 C4 H4 125.1 . .
N10 C5 N11 108.8(5) . .
N10 C5 H5 125.6 . .
N11 C5 H5 125.6 . .
N9 C6 N11 109.4(5) . .
N9 C6 H6 125.3 . .
N11 C6 H6 125.3 . .
N14 Cu3 O16 175.7(3) . .
N14 Cu3 N9 91.5(3) . .
O16 Cu3 N9 86.9(2) . .
N14 Cu3 N5 94.8(3) . .
O16 Cu3 N5 88.2(2) . .
N9 Cu3 N5 156.0(3) . .
C9 N13 N14 108.0 . .
C8 N14 N13 108.0 . .
C8 N14 Cu3 128.8(4) . .
N13 N14 Cu3 123.2(4) . .
N15 C8 N14 108.0 . .
N15 C8 H8 126.0 . .
N14 C8 H8 126.0 . .
C8 N15 C9 108.0 . .
C8 N15 N16 126.4(4) . .
C9 N15 N16 125.6(4) . .
N13 C9 N15 108.0 . .
N13 C9 H9 126.0 . .
N15 C9 H9 126.0 . .
N15 N16 H16A 104.0 . .
N15 N16 H16B 104.4 . .
H16A N16 H16B 105.3 . .
N14' Cu3' O16 175.9(3) . .
N14' Cu3' N9 91.6(3) . .
O16 Cu3' N9 87.1(2) . .
N14' Cu3' N5 91.8(3) . .
O16 Cu3' N5 88.5(2) . .
N9 Cu3' N5 165.6(3) . .
N14' N13' C9' 108.0 . .
C8' N14' N13' 108.0 . .
C8' N14' Cu3' 130.3(4) . .
N13' N14' Cu3' 121.6(4) . .
N15' C8' N14' 108.0 . .
N15' C8' H8' 126.0 . .
N14' C8' H8' 126.0 . .
N16' N15' C8' 125.8(4) . .
N16' N15' C9' 126.1(4) . .
C8' N15' C9' 108.0 . .
N15' C9' N13' 108.0 . .
N15' C9' H9' 126.0 . .
N13' C9' H9' 126.0 . .
N15' N16' H16C 99.1 . .
N15' N16' H16D 110.0 . .
H16C N16' H16D 105.9 . .
C11 C10 C15 120.8(5) . .
C11 C10 C16 118.6(5) . .
C15 C10 C16 120.6(6) . .
C10 C11 C12 120.7(6) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C11 C12 C13 119.0(6) . .
C11 C12 C17 119.4(6) . .
C13 C12 C17 121.6(6) . .
C14 C13 C12 119.2(6) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C15 C14 C13 120.8(6) . .
C15 C14 S1 118.0(5) . .
C13 C14 S1 121.2(5) . .
C10 C15 C14 119.4(6) . .
C10 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
O1 C16 O2 122.6(5) . .
O1 C16 C10 119.1(5) . .
O2 C16 C10 118.3(5) . .
O4 C17 O3 123.6(6) . .
O4 C17 C12 117.2(6) . .
O3 C17 C12 119.2(6) . .
C23 C18 C19 119.6(6) . .
C23 C18 C24 122.0(6) . .
C19 C18 C24 118.4(6) . .
C20 C19 C18 119.9(6) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 120.4(6) . .
C19 C20 C25 119.8(5) . .
C21 C20 C25 119.7(6) . .
C22 C21 C20 119.6(6) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 120.1(6) . .
C21 C22 S2 119.1(5) . .
C23 C22 S2 120.8(5) . .
C18 C23 C22 120.4(6) . .
C18 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
O9 C24 O8 122.4(7) . .
O9 C24 C18 119.3(6) . .
O8 C24 C18 118.3(7) . .
O10 C25 O11 124.2(6) . .
O10 C25 C20 123.1(6) . .
O11 C25 C20 112.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O16 1.962(4) .
Cu1 N10 1.976(5) .
Cu1 N1 2.005(5) .
Cu1 O2 2.016(4) .
Cu1 O15 2.211(5) .
Cu2 N2 1.962(5) .
Cu2 N6 1.971(5) .
Cu2 O3 2.048(4) 6_565
Cu2 O8 2.135(5) .
Cu2 O16 2.184(4) .
Cu2 O9 2.359(5) .
S1 O6 1.439(6) .
S1 O7 1.442(6) .
S1 O5 1.463(6) .
S1 C14 1.785(6) .
S2 O14' 1.383(8) .
S2 O12 1.392(8) .
S2 O13' 1.396(9) .
S2 O14 1.398(8) .
S2 O12' 1.502(8) .
S2 O13 1.504(8) .
S2 C22 1.761(7) .
O1 C16 1.243(7) .
O2 C16 1.273(7) .
O3 C17 1.267(8) .
O3 Cu2 2.048(4) 6_566
O4 C17 1.250(8) .
O8 C24 1.240(8) .
O9 C24 1.233(9) .
O10 C25 1.199(7) .
O11 C25 1.305(8) .
O11 H11 0.8200 .
O15 H15A 0.8493 .
O15 H15B 0.8503 .
O16 Cu3 1.962(5) .
O16 Cu3' 1.982(4) .
O16 H16 0.9800 .
N1 C2 1.312(7) .
N1 N2 1.366(7) .
N2 C1 1.306(7) .
N3 C2 1.337(9) .
N3 C1 1.348(9) .
N3 N4 1.409(7) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N5 C4 1.313(8) .
N5 N6 1.379(7) .
N5 Cu3' 2.017(6) .
N5 Cu3 2.048(6) .
N6 C3 1.285(8) .
N7 C4 1.329(8) .
N7 C3 1.343(7) .
N7 N8 1.412(7) .
N8 H8A 0.8900 .
N8 H8B 0.8900 .
N9 C6 1.300(8) .
N9 N10 1.372(6) .
N9 Cu3' 2.005(6) .
N9 Cu3 2.032(6) .
N10 C5 1.306(8) .
N11 C6 1.331(8) .
N11 C5 1.345(7) .
N11 N12 1.420(7) .
N12 H12A 0.8900 .
N12 H12B 0.8900 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
Cu3 N14 1.898(6) .
N13 C9 1.4200 .
N13 N14 1.4200 .
N14 C8 1.4200 .
C8 N15 1.4200 .
C8 H8 0.9300 .
N15 C9 1.4200 .
N15 N16 1.4201(13) .
C9 H9 0.9300 .
N16 H16A 0.9000 .
N16 H16B 0.9000 .
Cu3' N14' 1.895(5) .
N13' N14' 1.4200 .
N13' C9' 1.4200 .
N14' C8' 1.4200 .
C8' N15' 1.4200 .
C8' H8' 0.9300 .
N15' N16' 1.4197(12) .
N15' C9' 1.4200 .
C9' H9' 0.9300 .
N16' H16C 0.9000 .
N16' H16D 0.9000 .
C10 C11 1.367(8) .
C10 C15 1.367(8) .
C10 C16 1.523(8) .
C11 C12 1.387(8) .
C11 H11A 0.9300 .
C12 C13 1.397(9) .
C12 C17 1.497(9) .
C13 C14 1.385(9) .
C13 H13 0.9300 .
C14 C15 1.381(8) .
C15 H15 0.9300 .
C18 C23 1.378(9) .
C18 C19 1.387(9) .
C18 C24 1.519(9) .
C19 C20 1.381(9) .
C19 H19 0.9300 .
C20 C21 1.387(9) .
C20 C25 1.504(8) .
C21 C22 1.376(9) .
C21 H21 0.9300 .
C22 C23 1.389(9) .
C23 H23 0.9300 .
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
O16 Cu1 O2 C16 11.1(8) .
N10 Cu1 O2 C16 100.6(3) .
N1 Cu1 O2 C16 -75.6(3) .
O15 Cu1 O2 C16 -165.0(3) .
N2 Cu2 O8 C24 -95.8(4) .
N6 Cu2 O8 C24 89.6(4) .
O3 Cu2 O8 C24 4.9(6) 6_565
O16 Cu2 O8 C24 175.7(4) .
O9 Cu2 O8 C24 -3.3(4) .
N2 Cu2 O9 C24 94.7(4) .
N6 Cu2 O9 C24 -84.3(4) .
O3 Cu2 O9 C24 -172.7(4) 6_565
O8 Cu2 O9 C24 3.3(4) .
O16 Cu2 O9 C24 0.7(7) .
N10 Cu1 O16 Cu3 -33.0(3) .
N1 Cu1 O16 Cu3 143.6(3) .
O2 Cu1 O16 Cu3 57.0(7) .
O15 Cu1 O16 Cu3 -127.0(2) .
N10 Cu1 O16 Cu3' -12.1(3) .
N1 Cu1 O16 Cu3' 164.6(3) .
O2 Cu1 O16 Cu3' 78.0(7) .
O15 Cu1 O16 Cu3' -106.1(3) .
N10 Cu1 O16 Cu2 -161.1(2) .
N1 Cu1 O16 Cu2 15.6(2) .
O2 Cu1 O16 Cu2 -71.0(6) .
O15 Cu1 O16 Cu2 105.0(2) .
N2 Cu2 O16 Cu1 -15.1(2) .
N6 Cu2 O16 Cu1 166.2(2) .
O3 Cu2 O16 Cu1 -106.8(2) 6_565
O8 Cu2 O16 Cu1 77.8(2) .
O9 Cu2 O16 Cu1 80.1(5) .
N2 Cu2 O16 Cu3 -145.5(2) .
N6 Cu2 O16 Cu3 35.7(2) .
O3 Cu2 O16 Cu3 122.8(2) 6_565
O8 Cu2 O16 Cu3 -52.6(2) .
O9 Cu2 O16 Cu3 -50.3(5) .
N2 Cu2 O16 Cu3' -165.5(3) .
N6 Cu2 O16 Cu3' 15.8(3) .
O3 Cu2 O16 Cu3' 102.8(3) 6_565
O8 Cu2 O16 Cu3' -72.6(3) .
O9 Cu2 O16 Cu3' -70.3(5) .
O16 Cu1 N1 C2 168.7(6) .
N10 Cu1 N1 C2 -132(3) .
O2 Cu1 N1 C2 -26.6(6) .
O15 Cu1 N1 C2 64.2(6) .
O16 Cu1 N1 N2 -12.0(4) .
N10 Cu1 N1 N2 47(3) .
O2 Cu1 N1 N2 152.8(4) .
O15 Cu1 N1 N2 -116.5(5) .
C2 N1 N2 C1 0.1(7) .
Cu1 N1 N2 C1 -179.4(4) .
C2 N1 N2 Cu2 -178.0(4) .
Cu1 N1 N2 Cu2 2.5(6) .
N6 Cu2 N2 C1 -157.7(19) .
O3 Cu2 N2 C1 -62.4(6) 6_565
O8 Cu2 N2 C1 89.4(6) .
O16 Cu2 N2 C1 -170.1(6) .
O9 Cu2 N2 C1 31.9(6) .
N6 Cu2 N2 N1 20(2) .
O3 Cu2 N2 N1 115.2(4) 6_565
O8 Cu2 N2 N1 -92.9(4) .
O16 Cu2 N2 N1 7.6(4) .
O9 Cu2 N2 N1 -150.4(4) .
C4 N5 N6 C3 -0.6(8) .
Cu3' N5 N6 C3 -163.0(5) .
Cu3 N5 N6 C3 175.5(5) .
C4 N5 N6 Cu2 178.6(5) .
Cu3' N5 N6 Cu2 16.2(7) .
Cu3 N5 N6 Cu2 -5.3(7) .
N2 Cu2 N6 C3 148.3(19) .
O3 Cu2 N6 C3 52.8(6) 6_565
O8 Cu2 N6 C3 -98.6(6) .
O16 Cu2 N6 C3 160.7(6) .
O9 Cu2 N6 C3 -41.3(6) .
N2 Cu2 N6 N5 -31(2) .
O3 Cu2 N6 N5 -126.1(5) 6_565
O8 Cu2 N6 N5 82.5(5) .
O16 Cu2 N6 N5 -18.2(5) .
O9 Cu2 N6 N5 139.8(5) .
C6 N9 N10 C5 -1.0(7) .
Cu3' N9 N10 C5 165.2(5) .
Cu3 N9 N10 C5 -173.5(4) .
C6 N9 N10 Cu1 -178.7(5) .
Cu3' N9 N10 Cu1 -12.4(6) .
Cu3 N9 N10 Cu1 8.8(6) .
O16 Cu1 N10 C5 -162.8(6) .
N1 Cu1 N10 C5 138(3) .
O2 Cu1 N10 C5 32.4(6) .
O15 Cu1 N10 C5 -58.4(6) .
O16 Cu1 N10 N9 14.1(4) .
N1 Cu1 N10 N9 -45(3) .
O2 Cu1 N10 N9 -150.6(4) .
O15 Cu1 N10 N9 118.5(5) .
N1 N2 C1 N3 -1.3(7) .
Cu2 N2 C1 N3 176.6(4) .
C2 N3 C1 N2 2.0(8) .
N4 N3 C1 N2 -178.2(7) .
N2 N1 C2 N3 1.2(7) .
Cu1 N1 C2 N3 -179.4(4) .
C1 N3 C2 N1 -2.0(8) .
N4 N3 C2 N1 178.3(7) .
N5 N6 C3 N7 1.1(7) .
Cu2 N6 C3 N7 -177.9(4) .
C4 N7 C3 N6 -1.3(8) .
N8 N7 C3 N6 178.4(6) .
N6 N5 C4 N7 -0.2(8) .
Cu3' N5 C4 N7 161.2(5) .
Cu3 N5 C4 N7 -175.4(5) .
C3 N7 C4 N5 0.9(8) .
N8 N7 C4 N5 -178.8(6) .
N9 N10 C5 N11 0.0(7) .
Cu1 N10 C5 N11 177.3(4) .
C6 N11 C5 N10 1.0(8) .
N12 N11 C5 N10 179.9(6) .
N10 N9 C6 N11 1.7(8) .
Cu3' N9 C6 N11 -162.9(5) .
Cu3 N9 C6 N11 172.0(5) .
C5 N11 C6 N9 -1.7(8) .
N12 N11 C6 N9 179.5(7) .
Cu1 O16 Cu3 N14 -33(5) .
Cu3' O16 Cu3 N14 -148(5) .
Cu2 O16 Cu3 N14 97(4) .
Cu1 O16 Cu3 N9 36.1(3) .
Cu3' O16 Cu3 N9 -78.5(4) .
Cu2 O16 Cu3 N9 166.5(2) .
Cu1 O16 Cu3 N5 -167.4(3) .
Cu3' O16 Cu3 N5 78.0(4) .
Cu2 O16 Cu3 N5 -37.0(3) .
C6 N9 Cu3 N14 -20.2(8) .
N10 N9 Cu3 N14 149.5(5) .
Cu3' N9 Cu3 N14 -101.7(5) .
C6 N9 Cu3 O16 163.8(7) .
N10 N9 Cu3 O16 -26.5(5) .
Cu3' N9 Cu3 O16 82.3(4) .
C6 N9 Cu3 N5 85.2(9) .
N10 N9 Cu3 N5 -105.0(6) .
Cu3' N9 Cu3 N5 3.8(5) .
C4 N5 Cu3 N14 25.9(8) .
N6 N5 Cu3 N14 -148.8(5) .
Cu3' N5 Cu3 N14 101.0(5) .
C4 N5 Cu3 O16 -157.2(7) .
N6 N5 Cu3 O16 28.1(5) .
Cu3' N5 Cu3 O16 -82.1(4) .
C4 N5 Cu3 N9 -78.9(9) .
N6 N5 Cu3 N9 106.4(7) .
Cu3' N5 Cu3 N9 -3.8(5) .
C9 N13 N14 C8 0.0 .
C9 N13 N14 Cu3 -179.4(7) .
O16 Cu3 N14 C8 -17(5) .
N9 Cu3 N14 C8 -85.8(7) .
N5 Cu3 N14 C8 117.3(7) .
O16 Cu3 N14 N13 163(4) .
N9 Cu3 N14 N13 93.5(7) .
N5 Cu3 N14 N13 -63.4(7) .
N13 N14 C8 N15 0.0 .
Cu3 N14 C8 N15 179.4(8) .
N14 C8 N15 C9 0.0 .
N14 C8 N15 N16 178.3(15) .
N14 N13 C9 N15 0.0 .
C8 N15 C9 N13 0.0 .
N16 N15 C9 N13 -178.4(15) .
Cu1 O16 Cu3' N14' -65(5) .
Cu3 O16 Cu3' N14' 11(4) .
Cu2 O16 Cu3' N14' 84(5) .
Cu1 O16 Cu3' N9 7.8(3) .
Cu3 O16 Cu3' N9 83.1(4) .
Cu2 O16 Cu3' N9 156.1(3) .
Cu1 O16 Cu3' N5 -158.5(3) .
Cu3 O16 Cu3' N5 -83.2(4) .
Cu2 O16 Cu3' N5 -10.2(3) .
C6 N9 Cu3' N14' -18.4(7) .
N10 N9 Cu3' N14' 178.8(5) .
Cu3 N9 Cu3' N14' 97.4(5) .
C6 N9 Cu3' O16 165.5(7) .
N10 N9 Cu3' O16 2.7(5) .
Cu3 N9 Cu3' O16 -78.7(4) .
C6 N9 Cu3' N5 -122.0(10) .
N10 N9 Cu3' N5 75.1(11) .
Cu3 N9 Cu3' N5 -6.3(8) .
C4 N5 Cu3' N14' 23.2(7) .
N6 N5 Cu3' N14' -178.3(6) .
Cu3 N5 Cu3' N14' -97.4(5) .
C4 N5 Cu3' O16 -160.9(6) .
N6 N5 Cu3' O16 -2.4(5) .
Cu3 N5 Cu3' O16 78.6(4) .
C4 N5 Cu3' N9 126.8(10) .
N6 N5 Cu3' N9 -74.7(11) .
Cu3 N5 Cu3' N9 6.3(8) .
C9' N13' N14' C8' 0.0 .
C9' N13' N14' Cu3' -177.0(7) .
O16 Cu3' N14' C8' 176(4) .
N9 Cu3' N14' C8' 103.6(6) .
N5 Cu3' N14' C8' -90.4(6) .
O16 Cu3' N14' N13' -8(5) .
N9 Cu3' N14' N13' -80.2(7) .
N5 Cu3' N14' N13' 85.8(7) .
N13' N14' C8' N15' 0.0 .
Cu3' N14' C8' N15' 176.6(8) .
N14' C8' N15' N16' 176.3(11) .
N14' C8' N15' C9' 0.0 .
N16' N15' C9' N13' -176.3(11) .
C8' N15' C9' N13' 0.0 .
N14' N13' C9' N15' 0.0 .
C15 C10 C11 C12 0.1(9) .
C16 C10 C11 C12 176.4(5) .
C10 C11 C12 C13 -0.8(9) .
C10 C11 C12 C17 178.3(6) .
C11 C12 C13 C14 -0.4(9) .
C17 C12 C13 C14 -179.5(6) .
C12 C13 C14 C15 2.4(9) .
C12 C13 C14 S1 -176.8(5) .
O6 S1 C14 C15 40.6(6) .
O7 S1 C14 C15 164.8(5) .
O5 S1 C14 C15 -76.8(6) .
O6 S1 C14 C13 -140.2(5) .
O7 S1 C14 C13 -15.9(6) .
O5 S1 C14 C13 102.5(6) .
C11 C10 C15 C14 1.9(9) .
C16 C10 C15 C14 -174.4(5) .
C13 C14 C15 C10 -3.2(9) .
S1 C14 C15 C10 176.1(5) .
Cu1 O2 C16 O1 -12.6(6) .
Cu1 O2 C16 C10 163.6(4) .
C11 C10 C16 O1 -4.0(8) .
C15 C10 C16 O1 172.4(5) .
C11 C10 C16 O2 179.6(5) .
C15 C10 C16 O2 -4.0(8) .
Cu2 O3 C17 O4 -14.1(9) 6_566
Cu2 O3 C17 C12 162.2(4) 6_566
C11 C12 C17 O4 18.7(10) .
C13 C12 C17 O4 -162.1(7) .
C11 C12 C17 O3 -157.8(6) .
C13 C12 C17 O3 21.3(9) .
C23 C18 C19 C20 1.5(9) .
C24 C18 C19 C20 -178.2(5) .
C18 C19 C20 C21 0.1(9) .
C18 C19 C20 C25 -178.6(5) .
C19 C20 C21 C22 -2.2(10) .
C25 C20 C21 C22 176.4(6) .
C20 C21 C22 C23 2.9(10) .
C20 C21 C22 S2 -179.3(5) .
O14' S2 C22 C21 -155.5(8) .
O12 S2 C22 C21 9.6(9) .
O13' S2 C22 C21 -25.3(9) .
O14 S2 C22 C21 142.3(8) .
O12' S2 C22 C21 88.8(8) .
O13 S2 C22 C21 -104.7(8) .
O14' S2 C22 C23 22.3(9) .
O12 S2 C22 C23 -172.6(8) .
O13' S2 C22 C23 152.5(8) .
O14 S2 C22 C23 -39.9(9) .
O12' S2 C22 C23 -93.4(8) .
O13 S2 C22 C23 73.1(8) .
C19 C18 C23 C22 -0.9(10) .
C24 C18 C23 C22 178.8(6) .
C21 C22 C23 C18 -1.3(10) .
S2 C22 C23 C18 -179.1(5) .
Cu2 O9 C24 O8 -5.7(6) .
Cu2 O9 C24 C18 175.8(5) .
Cu2 O8 C24 O9 6.3(7) .
Cu2 O8 C24 C18 -175.1(5) .
C23 C18 C24 O9 -166.3(6) .
C19 C18 C24 O9 13.4(9) .
C23 C18 C24 O8 15.1(9) .
C19 C18 C24 O8 -165.2(6) .
C19 C20 C25 O10 10.0(9) .
C21 C20 C25 O10 -168.6(6) .
C19 C20 C25 O11 -171.4(5) .
C21 C20 C25 O11 10.0(8) .
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 1.000 0.086 0.250 341.0 115.9
2 1.000 -0.087 0.750 341.0 113.2
3 0.500 0.413 0.750 341.1 113.2
4 0.500 0.586 0.250 340.9 115.9
