#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:29:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179450 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/47/4334736.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_4334736
loop_
_publ_author_name
'Crisita Carmen Hojilla Atienza'
'Carsten Milsmann'
'Scott P. Semproni'
'Zoë R. Turner'
'Paul J. Chirik'
_publ_section_title
;
 Reversible Carbon-Carbon Bond Formation Induced by Oxidation and
 Reduction at a Redox-Active Cobalt Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5403
_journal_page_last               5417
_journal_paper_doi               10.1021/ic400352r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C80 H112 Cl2 Co2 N6 O'
_chemical_formula_weight         1362.52
_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                102.117(4)
_cell_angle_beta                 94.450(5)
_cell_angle_gamma                113.268(2)
_cell_formula_units_Z            2
_cell_length_a                   13.552(2)
_cell_length_b                   17.132(3)
_cell_length_c                   19.656(5)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.55
_cell_volume                     4033.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36147
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.114
_platon_squeeze_details
;
The unit cell contained one molecule of THF and one molecule of
pentane which were treated as a diffuse contribution 
to the overall scattering through the use of PLATON/SQUEEZE.
;
_refine_diff_density_max         2.839
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         17939
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0807
_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)+(0.1742P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2633
_reflns_number_gt                12494
_reflns_number_total             17939
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic400352r_si_001_2.cif
_cod_data_source_block           cca37
_cod_original_cell_volume        4033.0(13)
_cod_database_code               4334736
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
C1 C 0.8147(3) 0.1886(3) 0.7172(3) 0.0398(10) Uani 1 1 d .
H1A H 0.7539 0.1596 0.6770 0.060 Uiso 1 1 calc R
H1B H 0.8837 0.2121 0.6998 0.060 Uiso 1 1 calc R
H1C H 0.8057 0.2368 0.7488 0.060 Uiso 1 1 calc R
O1S O 0.2129(7) 0.4574(6) 0.0680(4) 0.1356(16) Uani 1 1 d .
C2 C 0.8162(3) 0.1231(2) 0.7567(2) 0.0270(8) Uani 1 1 d .
C1S C 0.1067(11) 0.4633(9) 0.0702(6) 0.1356(16) Uani 1 1 d .
H1S1 H 0.0546 0.4283 0.0254 0.163 Uiso 1 1 calc R
H1S2 H 0.0739 0.4429 0.1101 0.163 Uiso 1 1 calc R
C3 C 0.9066(3) 0.1439(3) 0.8116(2) 0.0307(8) Uani 1 1 d .
C17S C 0.1375(10) 0.5577(9) 0.0802(6) 0.1356(16) Uani 1 1 d .
H17Y H 0.0870 0.5758 0.1062 0.163 Uiso 1 1 calc R
H17Z H 0.1351 0.5718 0.0339 0.163 Uiso 1 1 calc R
C4 C 1.0026(3) 0.2206(3) 0.8361(3) 0.0479(13) Uani 1 1 d .
H4 H 1.0147 0.2693 0.8167 0.058 Uiso 1 1 calc R
C4S C 0.2497(11) 0.6033(9) 0.1213(6) 0.1356(16) Uani 1 1 d .
H4S1 H 0.2522 0.6394 0.1684 0.163 Uiso 1 1 calc R
H4S2 H 0.3004 0.6413 0.0959 0.163 Uiso 1 1 calc R
C5 C 1.0807(4) 0.2255(4) 0.8892(3) 0.0619(17) Uani 1 1 d .
H5 H 1.1463 0.2777 0.9063 0.074 Uiso 1 1 calc R
C3S C 0.2763(11) 0.5272(9) 0.1274(6) 0.1356(16) Uani 1 1 d .
H3S1 H 0.3550 0.5432 0.1276 0.163 Uiso 1 1 calc R
H3S2 H 0.2579 0.5105 0.1715 0.163 Uiso 1 1 calc R
C6 C 1.0625(4) 0.1536(3) 0.9171(3) 0.0523(14) Uani 1 1 d .
H6 H 1.1156 0.1559 0.9529 0.063 Uiso 1 1 calc R
C7 C 0.9642(3) 0.0778(3) 0.8912(2) 0.0357(10) Uani 1 1 d .
C8 C 0.9280(3) -0.0046(3) 0.9100(2) 0.0339(9) Uani 1 1 d .
C9 C 1.0003(3) -0.0222(3) 0.9614(2) 0.0393(10) Uani 1 1 d .
H9A H 1.0759 0.0010 0.9519 0.047 Uiso 1 1 calc R
H9B H 0.9740 -0.0865 0.9549 0.047 Uiso 1 1 calc R
C12S C 0.1610(8) 0.6947(7) 0.7076(6) 0.1270(17) Uani 1 1 d D
H12A H 0.1707 0.6592 0.6641 0.152 Uiso 1 1 calc R
H12B H 0.0865 0.6921 0.7003 0.152 Uiso 1 1 calc R
C10 C 0.6420(3) 0.0159(3) 0.6944(2) 0.0269(8) Uani 1 1 d .
C11S C 0.2431(8) 0.7857(7) 0.7247(6) 0.1270(17) Uani 1 1 d D
H11A H 0.2091 0.8273 0.7362 0.152 Uiso 1 1 calc R
H11B H 0.2816 0.7973 0.6846 0.152 Uiso 1 1 calc R
C11 C 0.6339(3) -0.0366(3) 0.6283(2) 0.0333(9) Uani 1 1 d .
C10S C 0.3197(8) 0.7944(7) 0.7875(6) 0.1270(17) Uani 1 1 d D
H10A H 0.3956 0.8205 0.7789 0.152 Uiso 1 1 calc R
H10B H 0.3134 0.8348 0.8293 0.152 Uiso 1 1 calc R
C12 C 0.5396(4) -0.0614(4) 0.5781(3) 0.0485(12) Uani 1 1 d .
H12 H 0.5318 -0.0967 0.5320 0.058 Uiso 1 1 calc R
C9S C 0.2966(7) 0.7084(6) 0.8023(6) 0.1270(17) Uani 1 1 d D
H9S1 H 0.3086 0.7135 0.8537 0.152 Uiso 1 1 calc R
H9S2 H 0.3404 0.6798 0.7789 0.152 Uiso 1 1 calc R
C13 C 0.4588(4) -0.0350(4) 0.5949(3) 0.0556(14) Uani 1 1 d .
H13 H 0.3965 -0.0512 0.5601 0.067 Uiso 1 1 calc R
C14 C 0.4680(4) 0.0151(4) 0.6626(3) 0.0511(13) Uani 1 1 d .
H14 H 0.4107 0.0313 0.6741 0.061 Uiso 1 1 calc R
C15 C 0.5595(3) 0.0415(3) 0.7132(2) 0.0353(9) Uani 1 1 d .
C16 C 0.7240(4) -0.0640(3) 0.6095(2) 0.0389(10) Uani 1 1 d .
H16 H 0.7759 -0.0492 0.6542 0.047 Uiso 1 1 calc R
C17 C 0.6791(5) -0.1633(3) 0.5765(3) 0.0526(13) Uani 1 1 d .
H17A H 0.6186 -0.1811 0.5374 0.079 Uiso 1 1 calc R
H17B H 0.6529 -0.1947 0.6123 0.079 Uiso 1 1 calc R
H17C H 0.7371 -0.1776 0.5585 0.079 Uiso 1 1 calc R
C18 C 0.7877(5) -0.0129(4) 0.5600(3) 0.0657(17) Uani 1 1 d .
H18A H 0.7379 -0.0244 0.5165 0.098 Uiso 1 1 calc R
H18B H 0.8451 -0.0320 0.5483 0.098 Uiso 1 1 calc R
H18C H 0.8209 0.0503 0.5835 0.098 Uiso 1 1 calc R
C19 C 0.5680(4) 0.0942(4) 0.7877(3) 0.0479(12) Uani 1 1 d .
H19 H 0.6469 0.1241 0.8102 0.057 Uiso 1 1 calc R
C20 C 0.5072(7) 0.0329(5) 0.8314(4) 0.089(3) Uani 1 1 d .
H20A H 0.4289 0.0054 0.8121 0.134 Uiso 1 1 calc R
H20B H 0.5199 0.0668 0.8805 0.134 Uiso 1 1 calc R
H20C H 0.5339 -0.0129 0.8296 0.134 Uiso 1 1 calc R
C21 C 0.5254(6) 0.1653(5) 0.7905(4) 0.0756(18) Uani 1 1 d .
H21A H 0.5683 0.2077 0.7657 0.113 Uiso 1 1 calc R
H21B H 0.5323 0.1959 0.8399 0.113 Uiso 1 1 calc R
H21C H 0.4486 0.1378 0.7676 0.113 Uiso 1 1 calc R
C22 C 0.7841(3) -0.1450(3) 0.8941(2) 0.0322(9) Uani 1 1 d .
C23 C 0.7145(3) -0.1576(3) 0.9443(2) 0.0409(11) Uani 1 1 d .
C24 C 0.6767(4) -0.2398(4) 0.9598(3) 0.0590(17) Uani 1 1 d .
H24 H 0.6292 -0.2510 0.9932 0.071 Uiso 1 1 calc R
C25 C 0.7069(4) -0.3045(4) 0.9278(4) 0.0665(19) Uani 1 1 d .
H25 H 0.6823 -0.3588 0.9404 0.080 Uiso 1 1 calc R
C26 C 0.7701(4) -0.2910(4) 0.8795(4) 0.0641(17) Uani 1 1 d .
H26 H 0.7897 -0.3367 0.8581 0.077 Uiso 1 1 calc R
C27 C 0.8093(3) -0.2127(3) 0.8584(3) 0.0473(12) Uani 1 1 d .
C28 C 0.8783(5) -0.2016(4) 0.8007(4) 0.076(2) Uani 1 1 d .
H28 H 0.9038 -0.1394 0.7976 0.091 Uiso 1 1 calc R
C29 C 0.9776(6) -0.2200(7) 0.8125(6) 0.134(5) Uani 1 1 d .
H29A H 1.0106 -0.1974 0.8627 0.201 Uiso 1 1 calc R
H29B H 1.0307 -0.1908 0.7846 0.201 Uiso 1 1 calc R
H29C H 0.9560 -0.2836 0.7977 0.201 Uiso 1 1 calc R
C30 C 0.8060(5) -0.2637(5) 0.7273(4) 0.0747(19) Uani 1 1 d .
H30A H 0.7906 -0.3250 0.7260 0.112 Uiso 1 1 calc R
H30B H 0.8452 -0.2471 0.6891 0.112 Uiso 1 1 calc R
H30C H 0.7372 -0.2576 0.7212 0.112 Uiso 1 1 calc R
C31 C 0.6772(4) -0.0893(4) 0.9778(3) 0.0555(14) Uani 1 1 d .
H31 H 0.7227 -0.0330 0.9665 0.067 Uiso 1 1 calc R
C32 C 0.6937(5) -0.0719(7) 1.0597(3) 0.102(3) Uani 1 1 d .
H32A H 0.6381 -0.1212 1.0725 0.154 Uiso 1 1 calc R
H32B H 0.6869 -0.0174 1.0805 0.154 Uiso 1 1 calc R
H32C H 0.7664 -0.0661 1.0776 0.154 Uiso 1 1 calc R
C33 C 0.5601(5) -0.1146(4) 0.9482(3) 0.0611(14) Uani 1 1 d .
H33A H 0.5518 -0.1210 0.8971 0.092 Uiso 1 1 calc R
H33B H 0.5382 -0.0687 0.9708 0.092 Uiso 1 1 calc R
H33C H 0.5138 -0.1706 0.9573 0.092 Uiso 1 1 calc R
C42 C 0.9734(3) 0.5323(2) 0.5091(2) 0.0260(8) Uani 1 1 d .
H34A H 0.9317 0.5185 0.5475 0.031 Uiso 1 1 calc R
H34B H 1.0314 0.5930 0.5268 0.031 Uiso 1 1 calc R
C41 C 0.8979(3) 0.5276(2) 0.44616(19) 0.0227(7) Uani 1 1 d .
C40 C 0.7889(3) 0.4599(2) 0.42404(19) 0.0244(7) Uani 1 1 d .
C39 C 0.7353(3) 0.3878(3) 0.4514(2) 0.0312(9) Uani 1 1 d .
H37 H 0.7705 0.3798 0.4914 0.037 Uiso 1 1 calc R
C38 C 0.6294(3) 0.3284(3) 0.4188(2) 0.0356(9) Uani 1 1 d .
H38 H 0.5929 0.2782 0.4356 0.043 Uiso 1 1 calc R
C37 C 0.5764(3) 0.3420(3) 0.3618(2) 0.0327(9) Uani 1 1 d .
H39 H 0.5033 0.3025 0.3405 0.039 Uiso 1 1 calc R
C36 C 0.6326(3) 0.4143(3) 0.3367(2) 0.0264(8) Uani 1 1 d .
C35 C 0.5948(3) 0.4438(3) 0.27997(19) 0.0254(7) Uani 1 1 d .
C34 C 0.4812(3) 0.3936(3) 0.2384(2) 0.0363(10) Uani 1 1 d .
H42A H 0.4704 0.4232 0.2027 0.054 Uiso 1 1 calc R
H42B H 0.4286 0.3911 0.2703 0.054 Uiso 1 1 calc R
H42C H 0.4704 0.3337 0.2149 0.054 Uiso 1 1 calc R
C43 C 1.0357(3) 0.6470(2) 0.41791(19) 0.0232(7) Uani 1 1 d .
C44 C 1.1106(3) 0.6252(3) 0.3818(2) 0.0262(8) Uani 1 1 d .
C45 C 1.2188(3) 0.6892(3) 0.3954(2) 0.0329(9) Uani 1 1 d .
H45 H 1.2712 0.6768 0.3713 0.039 Uiso 1 1 calc R
C46 C 1.2502(3) 0.7700(3) 0.4432(2) 0.0364(10) Uani 1 1 d .
H46 H 1.3245 0.8116 0.4530 0.044 Uiso 1 1 calc R
C47 C 1.1743(3) 0.7910(3) 0.4771(2) 0.0349(9) Uani 1 1 d .
H47 H 1.1967 0.8472 0.5093 0.042 Uiso 1 1 calc R
C48 C 1.0651(3) 0.7301(3) 0.4642(2) 0.0300(8) Uani 1 1 d .
C49 C 1.0752(3) 0.5378(3) 0.3268(2) 0.0320(9) Uani 1 1 d .
H49 H 1.0071 0.4946 0.3375 0.038 Uiso 1 1 calc R
C50 C 1.0476(4) 0.5488(4) 0.2531(2) 0.0466(11) Uani 1 1 d .
H50A H 0.9895 0.5693 0.2526 0.070 Uiso 1 1 calc R
H50B H 1.0229 0.4921 0.2178 0.070 Uiso 1 1 calc R
H50C H 1.1127 0.5920 0.2417 0.070 Uiso 1 1 calc R
C51 C 1.1597(4) 0.4995(4) 0.3264(3) 0.0510(12) Uani 1 1 d .
H51A H 1.2253 0.5383 0.3122 0.076 Uiso 1 1 calc R
H51B H 1.1292 0.4411 0.2929 0.076 Uiso 1 1 calc R
H51C H 1.1788 0.4944 0.3739 0.076 Uiso 1 1 calc R
C52 C 0.9816(4) 0.7545(3) 0.4989(3) 0.0423(10) Uani 1 1 d .
H52 H 0.9085 0.7039 0.4803 0.051 Uiso 1 1 calc R
C53 C 0.9759(4) 0.8351(3) 0.4806(3) 0.0497(12) Uani 1 1 d .
H53A H 1.0432 0.8875 0.5036 0.075 Uiso 1 1 calc R
H53B H 0.9133 0.8431 0.4971 0.075 Uiso 1 1 calc R
H53C H 0.9675 0.8265 0.4292 0.075 Uiso 1 1 calc R
C54 C 1.0048(6) 0.7699(4) 0.5800(3) 0.0693(18) Uani 1 1 d .
H54A H 0.9779 0.7131 0.5916 0.104 Uiso 1 1 calc R
H54B H 0.9675 0.8045 0.6022 0.104 Uiso 1 1 calc R
H54C H 1.0835 0.8020 0.5974 0.104 Uiso 1 1 calc R
C55 C 0.6401(3) 0.5579(2) 0.22072(19) 0.0248(7) Uani 1 1 d .
C56 C 0.6016(4) 0.6216(3) 0.2440(2) 0.0408(10) Uani 1 1 d .
C57 C 0.5751(5) 0.6612(4) 0.1943(3) 0.0593(15) Uani 1 1 d .
H57 H 0.5463 0.7033 0.2082 0.071 Uiso 1 1 calc R
C58 C 0.5904(4) 0.6397(4) 0.1254(3) 0.0583(15) Uani 1 1 d .
H58 H 0.5737 0.6681 0.0926 0.070 Uiso 1 1 calc R
C59 C 0.6292(4) 0.5779(4) 0.1041(2) 0.0473(12) Uani 1 1 d .
H59 H 0.6379 0.5632 0.0563 0.057 Uiso 1 1 calc R
C60 C 0.6565(3) 0.5357(3) 0.1513(2) 0.0307(8) Uani 1 1 d .
C61 C 0.5865(5) 0.6474(4) 0.3204(3) 0.0551(14) Uani 1 1 d .
H61 H 0.6128 0.6138 0.3473 0.066 Uiso 1 1 calc R
C62 C 0.4660(6) 0.6199(5) 0.3237(4) 0.0758(19) Uani 1 1 d .
H62A H 0.4382 0.6531 0.2989 0.114 Uiso 1 1 calc R
H62B H 0.4568 0.6321 0.3732 0.114 Uiso 1 1 calc R
H62C H 0.4254 0.5567 0.3011 0.114 Uiso 1 1 calc R
C63 C 0.6546(6) 0.7456(5) 0.3556(3) 0.0709(17) Uani 1 1 d .
H63A H 0.6211 0.7800 0.3371 0.106 Uiso 1 1 calc R
H63B H 0.7288 0.7629 0.3453 0.106 Uiso 1 1 calc R
H63C H 0.6575 0.7567 0.4068 0.106 Uiso 1 1 calc R
C64 C 0.7023(4) 0.4705(3) 0.1273(2) 0.0433(11) Uani 1 1 d .
H64 H 0.7117 0.4461 0.1681 0.052 Uiso 1 1 calc R
C65 C 0.6225(6) 0.3920(5) 0.0659(5) 0.109(3) Uani 1 1 d .
H65A H 0.5589 0.3563 0.0837 0.164 Uiso 1 1 calc R
H65B H 0.6596 0.3557 0.0464 0.164 Uiso 1 1 calc R
H65C H 0.5988 0.4143 0.0288 0.164 Uiso 1 1 calc R
C66 C 0.8129(4) 0.5109(4) 0.1074(3) 0.0482(11) Uani 1 1 d .
H66A H 0.8060 0.5309 0.0648 0.072 Uiso 1 1 calc R
H66B H 0.8428 0.4670 0.0981 0.072 Uiso 1 1 calc R
H66C H 0.8619 0.5612 0.1463 0.072 Uiso 1 1 calc R
N1 N 0.7387(2) 0.0441(2) 0.74692(16) 0.0231(6) Uani 1 1 d .
N2 N 0.8876(2) 0.0745(2) 0.84006(17) 0.0279(7) Uani 1 1 d .
N3 N 0.8281(2) -0.0610(2) 0.87780(17) 0.0270(7) Uani 1 1 d .
N4 N 0.6683(2) 0.5174(2) 0.27181(15) 0.0230(6) Uani 1 1 d .
N5 N 0.7370(2) 0.47197(19) 0.36774(15) 0.0210(6) Uani 1 1 d .
N6 N 0.9243(2) 0.5821(2) 0.40497(15) 0.0217(6) Uani 1 1 d .
Cl1 Cl 0.61730(7) -0.14619(6) 0.76399(5) 0.0327(2) Uani 1 1 d .
Cl2 Cl 0.88743(7) 0.68395(7) 0.29867(5) 0.0328(2) Uani 1 1 d .
Co1 Co 0.76391(4) -0.02412(3) 0.80749(3) 0.02488(15) Uani 1 1 d .
Co2 Co 0.80700(3) 0.56538(3) 0.33427(3) 0.02360(15) Uani 1 1 d .
C18S C 0.1791(7) 0.6615(7) 0.7701(6) 0.1270(17) Uani 1 1 d D
H18D H 0.1341 0.6725 0.8050 0.152 Uiso 1 1 calc R
H18E H 0.1577 0.5972 0.7548 0.152 Uiso 1 1 calc R
C19S C 0.1992(12) 0.0175(13) 0.6682(8) 0.198(3) Uani 1 1 d D
H19A H 0.1944 -0.0395 0.6400 0.238 Uiso 1 1 calc R
H19B H 0.2701 0.0645 0.6663 0.238 Uiso 1 1 calc R
C14S C 0.0690(12) 0.0590(13) 0.7063(6) 0.198(3) Uani 1 1 d D
H14A H 0.0019 0.0091 0.7096 0.238 Uiso 1 1 calc R
H14B H 0.0523 0.1105 0.7077 0.238 Uiso 1 1 calc R
C13S C 0.1075(12) 0.0352(13) 0.6390(7) 0.198(3) Uani 1 1 d D
H13A H 0.0505 -0.0176 0.6048 0.238 Uiso 1 1 calc R
H13B H 0.1333 0.0846 0.6166 0.238 Uiso 1 1 calc R
C16S C 0.1908(13) 0.0147(14) 0.7420(8) 0.198(3) Uani 1 1 d D
H16A H 0.1352 -0.0430 0.7441 0.238 Uiso 1 1 calc R
H16B H 0.2618 0.0253 0.7688 0.238 Uiso 1 1 calc R
C15S C 0.1606(12) 0.0809(13) 0.7683(7) 0.198(3) Uani 1 1 d D
H15A H 0.2206 0.1400 0.7750 0.238 Uiso 1 1 calc R
H15B H 0.1329 0.0761 0.8131 0.238 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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_3
C3S O1S C1S 99.0(9) .
N1 C2 C3 113.4(3) .
N1 C2 C1 125.3(3) .
C3 C2 C1 121.3(3) .
C17S C1S O1S 102.7(10) .
N2 C3 C4 120.6(3) .
N2 C3 C2 110.0(3) .
C4 C3 C2 129.4(3) .
C1S C17S C4S 106.0(11) .
C5 C4 C3 119.5(4) .
C17S C4S C3S 102.0(12) .
C4 C5 C6 119.9(4) .
O1S C3S C4S 106.2(11) .
C5 C6 C7 118.7(4) .
N2 C7 C6 120.8(3) .
N2 C7 C8 110.1(3) .
C6 C7 C8 129.1(3) .
N3 C8 C7 113.4(3) .
N3 C8 C9 125.0(3) .
C7 C8 C9 121.6(3) .
C8 C9 C9 110.5(5) 2_757
C11S C12S C18S 105.2(9) .
C11 C10 C15 122.8(4) .
C11 C10 N1 118.8(3) .
C15 C10 N1 118.4(4) .
C12S C11S C10S 104.7(9) .
C10 C11 C12 117.2(4) .
C10 C11 C16 121.8(4) .
C12 C11 C16 121.0(4) .
C9S C10S C11S 111.7(9) .
C13 C12 C11 121.0(5) .
C10S C9S C18S 99.1(8) .
C12 C13 C14 120.2(4) .
C15 C14 C13 120.7(4) .
C14 C15 C10 118.1(4) .
C14 C15 C19 120.6(4) .
C10 C15 C19 121.3(4) .
C11 C16 C17 111.5(4) .
C11 C16 C18 111.0(4) .
C17 C16 C18 110.5(4) .
C15 C19 C20 110.3(5) .
C15 C19 C21 113.8(5) .
C20 C19 C21 109.1(5) .
C27 C22 C23 121.7(4) .
C27 C22 N3 119.3(4) .
C23 C22 N3 119.0(4) .
C24 C23 C22 116.7(5) .
C24 C23 C31 120.6(5) .
C22 C23 C31 122.6(4) .
C25 C24 C23 121.5(5) .
C26 C25 C24 120.0(5) .
C25 C26 C27 123.0(6) .
C22 C27 C26 116.9(5) .
C22 C27 C28 122.1(4) .
C26 C27 C28 121.0(5) .
C29 C28 C27 115.0(7) .
C29 C28 C30 108.4(6) .
C27 C28 C30 109.7(4) .
C33 C31 C23 111.3(5) .
C33 C31 C32 110.2(4) .
C23 C31 C32 111.8(6) .
C41 C42 C42 112.2(4) 2_766
N6 C41 C40 113.0(3) .
N6 C41 C42 125.1(3) .
C40 C41 C42 121.9(3) .
N5 C40 C39 120.4(3) .
N5 C40 C41 110.4(3) .
C39 C40 C41 129.3(3) .
C38 C39 C40 118.6(3) .
C39 C38 C37 120.6(3) .
C36 C37 C38 118.8(3) .
N5 C36 C37 120.9(3) .
N5 C36 C35 109.9(3) .
C37 C36 C35 129.2(3) .
N4 C35 C36 113.3(3) .
N4 C35 C34 125.8(3) .
C36 C35 C34 120.9(3) .
C48 C43 C44 122.3(3) .
C48 C43 N6 119.3(3) .
C44 C43 N6 118.4(3) .
C45 C44 C43 117.5(4) .
C45 C44 C49 120.8(3) .
C43 C44 C49 121.6(3) .
C46 C45 C44 121.0(4) .
C45 C46 C47 120.6(3) .
C46 C47 C48 120.5(4) .
C47 C48 C43 118.1(4) .
C47 C48 C52 120.3(4) .
C43 C48 C52 121.6(3) .
C44 C49 C51 113.8(4) .
C44 C49 C50 109.5(3) .
C51 C49 C50 109.8(4) .
C48 C52 C53 111.8(3) .
C48 C52 C54 111.4(4) .
C53 C52 C54 110.3(4) .
C56 C55 C60 122.4(3) .
C56 C55 N4 117.9(3) .
C60 C55 N4 119.7(3) .
C55 C56 C57 117.7(4) .
C55 C56 C61 122.2(4) .
C57 C56 C61 120.1(4) .
C58 C57 C56 120.6(5) .
C59 C58 C57 120.6(4) .
C58 C59 C60 121.3(4) .
C55 C60 C59 117.3(4) .
C55 C60 C64 122.3(3) .
C59 C60 C64 120.3(4) .
C62 C61 C56 110.3(5) .
C62 C61 C63 111.9(5) .
C56 C61 C63 112.0(5) .
C60 C64 C66 113.2(4) .
C60 C64 C65 111.7(5) .
C66 C64 C65 110.5(4) .
C2 N1 C10 118.8(3) .
C2 N1 Co1 115.4(2) .
C10 N1 Co1 125.7(2) .
C3 N2 C7 120.5(3) .
C3 N2 Co1 120.0(2) .
C7 N2 Co1 119.5(2) .
C8 N3 C22 117.4(3) .
C8 N3 Co1 114.9(2) .
C22 N3 Co1 127.5(2) .
C35 N4 C55 119.6(3) .
C35 N4 Co2 115.3(2) .
C55 N4 Co2 125.0(2) .
C40 N5 C36 120.8(3) .
C40 N5 Co2 119.5(2) .
C36 N5 Co2 119.7(2) .
C41 N6 C43 117.6(3) .
C41 N6 Co2 115.1(2) .
C43 N6 Co2 127.2(2) .
N2 Co1 N3 81.88(13) .
N2 Co1 N1 81.20(13) .
N3 Co1 N1 163.08(13) .
N2 Co1 Cl1 177.26(12) .
N3 Co1 Cl1 98.29(10) .
N1 Co1 Cl1 98.61(9) .
N5 Co2 N6 81.53(12) .
N5 Co2 N4 81.67(12) .
N6 Co2 N4 163.13(12) .
N5 Co2 Cl2 176.01(10) .
N6 Co2 Cl2 98.77(9) .
N4 Co2 Cl2 98.09(9) .
C9S C18S C12S 108.2(9) .
C16S C19S C13S 108.0(11) .
C13S C14S C15S 107.9(11) .
C19S C13S C14S 98.9(10) .
C15S C16S C19S 104.3(14) .
C16S C15S C14S 97.9(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.497(5) .
O1S C3S 1.406(13) .
O1S C1S 1.486(13) .
C2 N1 1.307(5) .
C2 C3 1.442(5) .
C1S C17S 1.466(16) .
C3 N2 1.362(5) .
C3 C4 1.392(6) .
C17S C4S 1.478(16) .
C4 C5 1.392(6) .
C4S C3S 1.507(16) .
C5 C6 1.394(6) .
C6 C7 1.404(6) .
C7 N2 1.364(5) .
C7 C8 1.438(5) .
C8 N3 1.320(5) .
C8 C9 1.511(5) .
C9 C9 1.550(10) 2_757
C12S C11S 1.460(14) .
C12S C18S 1.501(9) .
C10 C11 1.384(6) .
C10 C15 1.401(5) .
C10 N1 1.448(4) .
C11S C10S 1.492(8) .
C11 C12 1.409(6) .
C11 C16 1.516(6) .
C10S C9S 1.479(9) .
C12 C13 1.378(8) .
C9S C18S 1.484(8) .
C13 C14 1.390(8) .
C14 C15 1.381(6) .
C15 C19 1.519(7) .
C16 C17 1.530(7) .
C16 C18 1.533(6) .
C19 C20 1.524(8) .
C19 C21 1.535(7) .
C22 C27 1.399(7) .
C22 C23 1.408(6) .
C22 N3 1.442(5) .
C23 C24 1.404(7) .
C23 C31 1.502(8) .
C24 C25 1.378(9) .
C25 C26 1.323(9) .
C26 C27 1.400(7) .
C27 C28 1.521(8) .
C28 C29 1.510(10) .
C28 C30 1.576(11) .
C31 C33 1.501(8) .
C31 C32 1.554(8) .
C42 C41 1.511(4) .
C42 C42 1.540(7) 2_766
C41 N6 1.325(4) .
C41 C40 1.432(5) .
C40 N5 1.361(4) .
C40 C39 1.405(5) .
C39 C38 1.391(5) .
C38 C37 1.393(5) .
C37 C36 1.388(5) .
C36 N5 1.363(4) .
C36 C35 1.454(5) .
C35 N4 1.313(5) .
C35 C34 1.497(5) .
C43 C48 1.402(6) .
C43 C44 1.405(5) .
C43 N6 1.440(4) .
C44 C45 1.403(5) .
C44 C49 1.521(6) .
C45 C46 1.381(7) .
C46 C47 1.390(6) .
C47 C48 1.398(5) .
C48 C52 1.514(6) .
C49 C51 1.529(6) .
C49 C50 1.536(6) .
C52 C53 1.528(7) .
C52 C54 1.544(7) .
C55 C56 1.395(6) .
C55 C60 1.398(5) .
C55 N4 1.442(4) .
C56 C57 1.399(6) .
C56 C61 1.528(7) .
C57 C58 1.381(8) .
C58 C59 1.365(8) .
C59 C60 1.400(6) .
C60 C64 1.492(6) .
C61 C62 1.521(8) .
C61 C63 1.532(9) .
C64 C66 1.504(6) .
C64 C65 1.550(8) .
N1 Co1 1.934(3) .
N2 Co1 1.793(3) .
N3 Co1 1.918(3) .
N4 Co2 1.927(3) .
N5 Co2 1.798(3) .
N6 Co2 1.916(3) .
Cl1 Co1 2.1807(11) .
Cl2 Co2 2.1840(10) .
C19S C16S 1.472(9) .
C19S C13S 1.492(9) .
C14S C13S 1.496(9) .
C14S C15S 1.539(9) .
C16S C15S 1.370(19) .
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_4
C3S O1S C1S C17S 47.2(11) . .
N1 C2 C3 N2 -0.1(5) . .
C1 C2 C3 N2 179.0(4) . .
N1 C2 C3 C4 179.7(5) . .
C1 C2 C3 C4 -1.2(8) . .
O1S C1S C17S C4S -31.0(12) . .
N2 C3 C4 C5 1.3(8) . .
C2 C3 C4 C5 -178.4(5) . .
C1S C17S C4S C3S 3.5(12) . .
C3 C4 C5 C6 0.3(10) . .
C1S O1S C3S C4S -45.9(10) . .
C17S C4S C3S O1S 27.2(11) . .
C4 C5 C6 C7 -0.7(10) . .
C5 C6 C7 N2 -0.5(9) . .
C5 C6 C7 C8 178.3(6) . .
N2 C7 C8 N3 -4.3(6) . .
C6 C7 C8 N3 176.7(5) . .
N2 C7 C8 C9 175.3(4) . .
C6 C7 C8 C9 -3.6(8) . .
N3 C8 C9 C9 -101.0(6) . 2_757
C7 C8 C9 C9 79.4(6) . 2_757
C18S C12S C11S C10S 12.5(12) . .
C15 C10 C11 C12 2.6(6) . .
N1 C10 C11 C12 -178.7(3) . .
C15 C10 C11 C16 -179.6(4) . .
N1 C10 C11 C16 -0.9(5) . .
C12S C11S C10S C9S 8.7(13) . .
C10 C11 C12 C13 -0.8(7) . .
C16 C11 C12 C13 -178.7(4) . .
C11S C10S C9S C18S -25.6(12) . .
C11 C12 C13 C14 -1.4(8) . .
C12 C13 C14 C15 2.0(8) . .
C13 C14 C15 C10 -0.4(7) . .
C13 C14 C15 C19 -178.3(5) . .
C11 C10 C15 C14 -1.9(6) . .
N1 C10 C15 C14 179.3(4) . .
C11 C10 C15 C19 175.9(4) . .
N1 C10 C15 C19 -2.8(6) . .
C10 C11 C16 C17 130.5(4) . .
C12 C11 C16 C17 -51.7(5) . .
C10 C11 C16 C18 -105.9(5) . .
C12 C11 C16 C18 71.9(6) . .
C14 C15 C19 C20 82.1(6) . .
C10 C15 C19 C20 -95.8(6) . .
C14 C15 C19 C21 -41.0(7) . .
C10 C15 C19 C21 141.2(5) . .
C27 C22 C23 C24 3.6(6) . .
N3 C22 C23 C24 -178.1(3) . .
C27 C22 C23 C31 -173.6(4) . .
N3 C22 C23 C31 4.8(6) . .
C22 C23 C24 C25 0.4(6) . .
C31 C23 C24 C25 177.6(5) . .
C23 C24 C25 C26 -2.2(7) . .
C24 C25 C26 C27 0.0(8) . .
C23 C22 C27 C26 -5.6(6) . .
N3 C22 C27 C26 176.1(4) . .
C23 C22 C27 C28 176.0(5) . .
N3 C22 C27 C28 -2.4(7) . .
C25 C26 C27 C22 3.8(8) . .
C25 C26 C27 C28 -177.7(5) . .
C22 C27 C28 C29 124.6(6) . .
C26 C27 C28 C29 -53.8(8) . .
C22 C27 C28 C30 -113.0(5) . .
C26 C27 C28 C30 68.6(7) . .
C24 C23 C31 C33 -71.5(6) . .
C22 C23 C31 C33 105.6(5) . .
C24 C23 C31 C32 52.2(6) . .
C22 C23 C31 C32 -130.7(5) . .
C42 C42 C41 N6 -97.9(5) 2_766 .
C42 C42 C41 C40 80.3(5) 2_766 .
N6 C41 C40 N5 -3.6(5) . .
C42 C41 C40 N5 178.0(3) . .
N6 C41 C40 C39 175.4(4) . .
C42 C41 C40 C39 -3.0(6) . .
N5 C40 C39 C38 1.4(6) . .
C41 C40 C39 C38 -177.5(4) . .
C40 C39 C38 C37 -2.3(7) . .
C39 C38 C37 C36 2.1(7) . .
C38 C37 C36 N5 -1.1(6) . .
C38 C37 C36 C35 -178.0(4) . .
N5 C36 C35 N4 0.1(5) . .
C37 C36 C35 N4 177.4(4) . .
N5 C36 C35 C34 -178.2(4) . .
C37 C36 C35 C34 -1.0(7) . .
C48 C43 C44 C45 2.1(5) . .
N6 C43 C44 C45 -179.7(3) . .
C48 C43 C44 C49 -174.4(3) . .
N6 C43 C44 C49 3.8(5) . .
C43 C44 C45 C46 0.8(5) . .
C49 C44 C45 C46 177.4(3) . .
C44 C45 C46 C47 -2.4(5) . .
C45 C46 C47 C48 1.1(6) . .
C46 C47 C48 C43 1.7(5) . .
C46 C47 C48 C52 -177.4(4) . .
C44 C43 C48 C47 -3.3(5) . .
N6 C43 C48 C47 178.5(3) . .
C44 C43 C48 C52 175.8(3) . .
N6 C43 C48 C52 -2.4(5) . .
C45 C44 C49 C51 39.5(5) . .
C43 C44 C49 C51 -144.1(4) . .
C45 C44 C49 C50 -83.8(4) . .
C43 C44 C49 C50 92.6(4) . .
C47 C48 C52 C53 57.9(6) . .
C43 C48 C52 C53 -121.2(4) . .
C47 C48 C52 C54 -66.1(5) . .
C43 C48 C52 C54 114.9(5) . .
C60 C55 C56 C57 2.5(7) . .
N4 C55 C56 C57 179.6(4) . .
C60 C55 C56 C61 -178.5(4) . .
N4 C55 C56 C61 -1.4(6) . .
C55 C56 C57 C58 -2.2(8) . .
C61 C56 C57 C58 178.8(5) . .
C56 C57 C58 C59 1.5(9) . .
C57 C58 C59 C60 -1.1(8) . .
C56 C55 C60 C59 -2.1(6) . .
N4 C55 C60 C59 -179.1(3) . .
C56 C55 C60 C64 177.2(4) . .
N4 C55 C60 C64 0.1(6) . .
C58 C59 C60 C55 1.3(7) . .
C58 C59 C60 C64 -177.9(5) . .
C55 C56 C61 C62 -113.5(5) . .
C57 C56 C61 C62 65.5(7) . .
C55 C56 C61 C63 121.1(5) . .
C57 C56 C61 C63 -59.9(7) . .
C55 C60 C64 C66 -113.7(4) . .
C59 C60 C64 C66 65.5(6) . .
C55 C60 C64 C65 120.9(5) . .
C59 C60 C64 C65 -59.9(6) . .
C3 C2 N1 C10 178.5(3) . .
C1 C2 N1 C10 -0.5(6) . .
C3 C2 N1 Co1 0.0(5) . .
C1 C2 N1 Co1 -179.1(3) . .
C11 C10 N1 C2 99.0(4) . .
C15 C10 N1 C2 -82.3(4) . .
C11 C10 N1 Co1 -82.7(4) . .
C15 C10 N1 Co1 96.1(4) . .
C4 C3 N2 C7 -2.5(7) . .
C2 C3 N2 C7 177.3(4) . .
C4 C3 N2 Co1 -179.6(4) . .
C2 C3 N2 Co1 0.2(5) . .
C6 C7 N2 C3 2.1(7) . .
C8 C7 N2 C3 -176.9(4) . .
C6 C7 N2 Co1 179.2(4) . .
C8 C7 N2 Co1 0.2(5) . .
C7 C8 N3 C22 -179.2(4) . .
C9 C8 N3 C22 1.2(6) . .
C7 C8 N3 Co1 6.5(5) . .
C9 C8 N3 Co1 -173.2(3) . .
C27 C22 N3 C8 -83.7(5) . .
C23 C22 N3 C8 97.9(4) . .
C27 C22 N3 Co1 89.9(4) . .
C23 C22 N3 Co1 -88.5(4) . .
C36 C35 N4 C55 -175.9(3) . .
C34 C35 N4 C55 2.4(6) . .
C36 C35 N4 Co2 1.6(4) . .
C34 C35 N4 Co2 179.9(3) . .
C56 C55 N4 C35 92.6(5) . .
C60 C55 N4 C35 -90.2(4) . .
C56 C55 N4 Co2 -84.6(4) . .
C60 C55 N4 Co2 92.5(4) . .
C39 C40 N5 C36 -0.4(5) . .
C41 C40 N5 C36 178.7(3) . .
C39 C40 N5 Co2 179.4(3) . .
C41 C40 N5 Co2 -1.5(4) . .
C37 C36 N5 C40 0.2(6) . .
C35 C36 N5 C40 177.7(3) . .
C37 C36 N5 Co2 -179.6(3) . .
C35 C36 N5 Co2 -2.1(4) . .
C40 C41 N6 C43 -173.6(3) . .
C42 C41 N6 C43 4.7(5) . .
C40 C41 N6 Co2 6.8(4) . .
C42 C41 N6 Co2 -174.8(3) . .
C48 C43 N6 C41 -91.1(4) . .
C44 C43 N6 C41 90.6(4) . .
C48 C43 N6 Co2 88.4(4) . .
C44 C43 N6 Co2 -89.9(4) . .
C3 N2 Co1 N3 179.7(3) . .
C7 N2 Co1 N3 2.6(3) . .
C3 N2 Co1 N1 -0.2(3) . .
C7 N2 Co1 N1 -177.3(3) . .
C3 N2 Co1 Cl1 86(2) . .
C7 N2 Co1 Cl1 -91(2) . .
C8 N3 Co1 N2 -5.1(3) . .
C22 N3 Co1 N2 -178.8(4) . .
C8 N3 Co1 N1 -4.7(7) . .
C22 N3 Co1 N1 -178.4(4) . .
C8 N3 Co1 Cl1 172.1(3) . .
C22 N3 Co1 Cl1 -1.6(3) . .
C2 N1 Co1 N2 0.1(3) . .
C10 N1 Co1 N2 -178.3(3) . .
C2 N1 Co1 N3 -0.3(6) . .
C10 N1 Co1 N3 -178.7(4) . .
C2 N1 Co1 Cl1 -177.1(3) . .
C10 N1 Co1 Cl1 4.4(3) . .
C40 N5 Co2 N6 4.1(3) . .
C36 N5 Co2 N6 -176.1(3) . .
C40 N5 Co2 N4 -177.4(3) . .
C36 N5 Co2 N4 2.4(3) . .
C40 N5 Co2 Cl2 -90.5(13) . .
C36 N5 Co2 Cl2 89.3(14) . .
C41 N6 Co2 N5 -6.1(3) . .
C43 N6 Co2 N5 174.4(3) . .
C41 N6 Co2 N4 -11.4(6) . .
C43 N6 Co2 N4 169.1(4) . .
C41 N6 Co2 Cl2 169.9(3) . .
C43 N6 Co2 Cl2 -9.7(3) . .
C35 N4 Co2 N5 -2.2(3) . .
C55 N4 Co2 N5 175.1(3) . .
C35 N4 Co2 N6 3.1(6) . .
C55 N4 Co2 N6 -179.6(4) . .
C35 N4 Co2 Cl2 -178.1(3) . .
C55 N4 Co2 Cl2 -0.8(3) . .
C10S C9S C18S C12S 33.1(12) . .
C11S C12S C18S C9S -29.9(13) . .
C16S C19S C13S C14S 11(2) . .
C15S C14S C13S C19S 17(2) . .
C13S C19S C16S C15S -39(2) . .
C19S C16S C15S C14S 46.7(18) . .
C13S C14S C15S C16S -41(2) . .
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
_platon_squeeze_void_content
1 -0.199 0.209 0.000 114 11 ' '
2 0.199 0.791 1.000 114 11 ' '
3 0.500 0.500 0.500 178 31 ' '
4 0.476 0.812 0.392 16 0 ' '
5 0.524 0.188 0.608 16 0 ' '
