#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:50:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178794 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/48/4104832.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_4104832
loop_
_publ_author_name
'Liang Deng'
'Eckhard Bill'
'Karl Wieghardt'
'R. H. Holm'
_publ_section_title
;
 Cubane-Type Co4S4 Clusters: Synthesis, Redox Series, and Magnetic Ground
 States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11213
_journal_page_last               11221
_journal_paper_doi               10.1021/ja903847a
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C54 H126 B Co8 F4 P6 S8'
_chemical_formula_weight         1776.10
_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                86.0850(10)
_cell_angle_beta                 81.2200(10)
_cell_angle_gamma                88.4730(10)
_cell_formula_units_Z            6
_cell_length_a                   13.5596(7)
_cell_length_b                   20.8973(10)
_cell_length_c                   41.467(2)
_cell_measurement_temperature    193(2)
_cell_volume                     11583.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5550
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2397
_refine_ls_number_reflns         40596
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0538
_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)+(0.0859P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                28603
_reflns_number_total             40596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903847a_si_002_7.cif
_cod_data_source_block           8(BF4)
_cod_database_code               4104832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.568463(6) 0.837624(4) 0.625041(2) 0.02567(3) Uani 1 1 d . A .
Co2 Co 0.712954(6) 0.762716(4) 0.609594(2) 0.02577(3) Uani 1 1 d . . .
Co3 Co 0.735413(6) 0.888320(4) 0.607602(2) 0.02662(3) Uani 1 1 d . . .
Co4 Co 0.660076(7) 0.761224(4) 0.672732(2) 0.02638(3) Uani 1 1 d . . .
Co5 Co 0.681941(7) 0.884071(4) 0.671131(2) 0.02703(3) Uani 1 1 d . . .
Co6 Co 0.588198(6) 0.757472(4) 0.735593(2) 0.02565(3) Uani 1 1 d . . .
Co7 Co 0.611898(6) 0.884462(4) 0.734000(2) 0.02546(3) Uani 1 1 d . . .
Co8 Co 0.755933(6) 0.807136(4) 0.724272(2) 0.02590(3) Uani 1 1 d . . .
S1 S 0.666933(13) 0.834146(8) 0.575246(4) 0.03089(5) Uani 1 1 d . . .
S2 S 0.571352(12) 0.731269(8) 0.636045(4) 0.02779(5) Uani 1 1 d . . .
S3 S 0.609295(12) 0.938124(8) 0.633293(4) 0.02895(5) Uani 1 1 d . . .
S4 S 0.786449(12) 0.815889(8) 0.643601(4) 0.02764(5) Uani 1 1 d . . .
S5 S 0.549798(12) 0.830466(7) 0.697450(4) 0.02588(5) Uani 1 1 d . . .
S6 S 0.720981(12) 0.708044(8) 0.712988(4) 0.02915(5) Uani 1 1 d . . .
S7 S 0.760033(12) 0.911618(8) 0.710929(4) 0.02913(5) Uani 1 1 d . . .
S8 S 0.644466(13) 0.812179(8) 0.770806(4) 0.03045(5) Uani 1 1 d . . .
P1 P 0.411821(12) 0.851994(8) 0.613534(5) 0.02808(5) Uani 1 1 d . . .
P2 P 0.799525(15) 0.678709(10) 0.588589(5) 0.04173(6) Uani 1 1 d . . .
P3 P 0.844068(15) 0.961776(10) 0.582195(6) 0.04623(7) Uani 1 1 d . . .
P4 P 0.474364(13) 0.682312(8) 0.755033(5) 0.03066(5) Uani 1 1 d . . .
P5 P 0.535204(13) 0.977740(8) 0.748681(5) 0.03117(5) Uani 1 1 d . . .
P6 P 0.910485(13) 0.791643(9) 0.736568(5) 0.03265(5) Uani 1 1 d . . .
C2 C 0.30571(7) 0.79218(5) 0.669731(19) 0.0857(4) Uani 1 1 d D . .
C5 C 0.33501(6) 0.92737(4) 0.665467(17) 0.0620(3) Uani 1 1 d D . .
C8 C 0.43246(6) 0.78328(4) 0.557593(19) 0.0902(4) Uani 1 1 d D . .
C1 C 0.32694(8) 0.78192(7) 0.63194(3) 0.0523(6) Uani 0.50 1 d PD A 1
C3 C 0.23548(8) 0.77615(6) 0.61373(3) 0.0388(5) Uani 0.50 1 d PD A 1
C4 C 0.35025(8) 0.92926(7) 0.62825(3) 0.0441(5) Uani 0.50 1 d PD A 1
C6 C 0.24793(8) 0.94440(7) 0.61720(4) 0.0562(6) Uani 0.50 1 d PD A 1
C7 C 0.40493(10) 0.85578(4) 0.56775(4) 0.0504(5) Uani 0.50 1 d PD A 1
C1' C 0.31310(9) 0.86102(4) 0.64993(3) 0.0357(4) Uani 0.50 1 d PD A 2
C3' C 0.25762(7) 0.77781(7) 0.59150(4) 0.0381(5) Uani 0.50 1 d PD A 2
C4' C 0.39566(7) 0.92817(6) 0.58666(3) 0.0403(5) Uani 0.50 1 d PD A 2
C6' C 0.28659(8) 0.94623(7) 0.58289(4) 0.0454(5) Uani 0.50 1 d PD A 2
C7' C 0.37083(7) 0.78137(6) 0.59289(3) 0.0341(4) Uani 0.50 1 d PD A 2
C9 C 0.45538(6) 0.92279(4) 0.552602(19) 0.0627(3) Uani 1 1 d D . .
C10 C 0.82321(8) 0.61403(4) 0.62026(3) 0.1070(4) Uani 1 1 d . . .
H10A H 0.8486 0.6365 0.6378 0.128 Uiso 1 1 calc R . .
C11 C 0.72783(10) 0.58443(5) 0.63606(4) 0.1620(7) Uani 1 1 d . . .
H11A H 0.7415 0.5511 0.6527 0.243 Uiso 1 1 calc R . .
H11B H 0.6957 0.5653 0.6195 0.243 Uiso 1 1 calc R . .
H11C H 0.6835 0.6174 0.6464 0.243 Uiso 1 1 calc R . .
C12 C 0.90398(11) 0.56958(7) 0.60783(5) 0.2373(11) Uani 1 1 d . . .
H12A H 0.9143 0.5369 0.6252 0.356 Uiso 1 1 calc R . .
H12B H 0.9656 0.5935 0.6009 0.356 Uiso 1 1 calc R . .
H12C H 0.8857 0.5487 0.5892 0.356 Uiso 1 1 calc R . .
C13 C 0.92729(6) 0.69800(5) 0.56707(2) 0.0773(4) Uani 1 1 d . . .
H13A H 0.9582 0.6601 0.5557 0.093 Uiso 1 1 calc R . .
C14 C 0.99293(6) 0.71955(5) 0.59057(3) 0.0874(4) Uani 1 1 d . . .
H14A H 1.0594 0.7296 0.5786 0.131 Uiso 1 1 calc R . .
H14B H 0.9987 0.6852 0.6075 0.131 Uiso 1 1 calc R . .
H14C H 0.9633 0.7579 0.6008 0.131 Uiso 1 1 calc R . .
C15 C 0.91508(10) 0.76020(8) 0.53977(3) 0.1692(8) Uani 1 1 d . . .
H15A H 0.9810 0.7719 0.5279 0.254 Uiso 1 1 calc R . .
H15B H 0.8848 0.7970 0.5513 0.254 Uiso 1 1 calc R . .
H15C H 0.8724 0.7479 0.5242 0.254 Uiso 1 1 calc R . .
C16 C 0.74101(7) 0.64709(5) 0.55459(3) 0.1170(4) Uani 1 1 d . . .
H16A H 0.7554 0.6848 0.5385 0.140 Uiso 1 1 calc R . .
C17 C 0.64258(9) 0.64873(6) 0.55616(3) 0.1568(6) Uani 1 1 d . . .
H17A H 0.6245 0.6307 0.5367 0.235 Uiso 1 1 calc R . .
H17B H 0.6183 0.6932 0.5572 0.235 Uiso 1 1 calc R . .
H17C H 0.6122 0.6235 0.5758 0.235 Uiso 1 1 calc R . .
C18 C 0.80139(10) 0.59925(6) 0.53519(3) 0.1725(6) Uani 1 1 d . . .
H18A H 0.7646 0.5857 0.5183 0.259 Uiso 1 1 calc R . .
H18B H 0.8150 0.5619 0.5496 0.259 Uiso 1 1 calc R . .
H18C H 0.8646 0.6183 0.5248 0.259 Uiso 1 1 calc R . .
C19 C 0.96172(6) 0.92600(5) 0.56272(3) 0.0817(4) Uani 1 1 d . . .
H19A H 0.9466 0.8950 0.5469 0.098 Uiso 1 1 calc R . .
C20 C 1.03744(12) 0.97604(8) 0.54452(4) 0.2248(10) Uani 1 1 d . . .
H20A H 1.0975 0.9537 0.5344 0.337 Uiso 1 1 calc R . .
H20B H 1.0556 1.0051 0.5602 0.337 Uiso 1 1 calc R . .
H20C H 1.0069 1.0008 0.5276 0.337 Uiso 1 1 calc R . .
C21 C 1.01822(7) 0.89149(5) 0.58730(3) 0.1138(5) Uani 1 1 d . . .
H21A H 1.0794 0.8723 0.5759 0.171 Uiso 1 1 calc R . .
H21B H 0.9766 0.8577 0.5996 0.171 Uiso 1 1 calc R . .
H21C H 1.0354 0.9220 0.6024 0.171 Uiso 1 1 calc R . .
C22 C 0.79655(7) 1.00652(5) 0.54824(2) 0.0747(4) Uani 1 1 d . . .
H22A H 0.8448 1.0413 0.5397 0.090 Uiso 1 1 calc R . .
C23 C 0.69394(7) 1.03747(5) 0.55628(3) 0.1314(5) Uani 1 1 d . . .
H23A H 0.6760 1.0608 0.5366 0.197 Uiso 1 1 calc R . .
H23B H 0.6949 1.0674 0.5734 0.197 Uiso 1 1 calc R . .
H23C H 0.6447 1.0042 0.5640 0.197 Uiso 1 1 calc R . .
C24 C 0.79006(8) 0.96602(5) 0.52184(3) 0.1067(5) Uani 1 1 d . . .
H24A H 0.7654 0.9914 0.5039 0.160 Uiso 1 1 calc R . .
H24B H 0.7440 0.9310 0.5297 0.160 Uiso 1 1 calc R . .
H24C H 0.8563 0.9482 0.5141 0.160 Uiso 1 1 calc R . .
C25 C 0.86701(10) 1.02582(5) 0.60851(3) 0.1356(6) Uani 1 1 d . . .
H25A H 0.8001 1.0477 0.6122 0.163 Uiso 1 1 calc R . .
C26 C 0.93226(12) 1.07962(6) 0.59129(4) 0.2373(8) Uani 1 1 d . . .
H26A H 0.9395 1.1119 0.6068 0.356 Uiso 1 1 calc R . .
H26B H 0.9012 1.0996 0.5732 0.356 Uiso 1 1 calc R . .
H26C H 0.9982 1.0622 0.5828 0.356 Uiso 1 1 calc R . .
C27 C 0.88381(10) 1.01191(6) 0.63900(3) 0.1859(6) Uani 1 1 d . . .
H27A H 0.8922 1.0517 0.6494 0.279 Uiso 1 1 calc R . .
H27B H 0.9446 0.9853 0.6387 0.279 Uiso 1 1 calc R . .
H27C H 0.8271 0.9884 0.6514 0.279 Uiso 1 1 calc R . .
C28 C 0.41969(6) 0.64638(4) 0.721886(19) 0.0479(3) Uani 1 1 d . . .
H28A H 0.4044 0.6831 0.7066 0.057 Uiso 1 1 calc R . .
C29 C 0.32168(7) 0.60999(5) 0.73182(3) 0.0881(4) Uani 1 1 d . . .
H29A H 0.3003 0.5940 0.7123 0.132 Uiso 1 1 calc R . .
H29B H 0.2701 0.6390 0.7421 0.132 Uiso 1 1 calc R . .
H29C H 0.3320 0.5738 0.7473 0.132 Uiso 1 1 calc R . .
C30 C 0.49376(7) 0.60483(4) 0.70234(2) 0.0645(3) Uani 1 1 d . . .
H30A H 0.4630 0.5872 0.6850 0.097 Uiso 1 1 calc R . .
H30B H 0.5154 0.5696 0.7166 0.097 Uiso 1 1 calc R . .
H30C H 0.5516 0.6303 0.6925 0.097 Uiso 1 1 calc R . .
C31 C 0.36527(5) 0.71291(3) 0.782037(18) 0.0380(2) Uani 1 1 d . . .
H31A H 0.3187 0.6766 0.7892 0.046 Uiso 1 1 calc R . .
C32 C 0.31070(6) 0.76460(4) 0.76334(2) 0.0635(3) Uani 1 1 d . . .
H32A H 0.2526 0.7805 0.7778 0.095 Uiso 1 1 calc R . .
H32B H 0.2886 0.7463 0.7445 0.095 Uiso 1 1 calc R . .
H32C H 0.3559 0.8001 0.7557 0.095 Uiso 1 1 calc R . .
C33 C 0.39598(6) 0.73951(4) 0.81268(2) 0.0529(3) Uani 1 1 d . . .
H33A H 0.3365 0.7551 0.8266 0.079 Uiso 1 1 calc R . .
H33B H 0.4423 0.7749 0.8061 0.079 Uiso 1 1 calc R . .
H33C H 0.4287 0.7054 0.8248 0.079 Uiso 1 1 calc R . .
C34 C 0.52551(6) 0.61309(3) 0.77832(2) 0.0456(3) Uani 1 1 d . . .
H34A H 0.5580 0.5841 0.7614 0.055 Uiso 1 1 calc R . .
C35 C 0.44585(7) 0.57174(4) 0.80062(3) 0.0827(4) Uani 1 1 d . . .
H35A H 0.4789 0.5362 0.8117 0.124 Uiso 1 1 calc R . .
H35B H 0.4002 0.5546 0.7873 0.124 Uiso 1 1 calc R . .
H35C H 0.4081 0.5983 0.8170 0.124 Uiso 1 1 calc R . .
C36 C 0.60835(7) 0.63123(4) 0.79682(2) 0.0682(3) Uani 1 1 d . . .
H36A H 0.6324 0.5928 0.8083 0.102 Uiso 1 1 calc R . .
H36B H 0.5824 0.6625 0.8127 0.102 Uiso 1 1 calc R . .
H36C H 0.6635 0.6500 0.7813 0.102 Uiso 1 1 calc R . .
C37 C 0.52326(5) 1.03451(3) 0.712766(19) 0.0391(2) Uani 1 1 d . . .
H37A H 0.5014 1.0079 0.6961 0.047 Uiso 1 1 calc R . .
C38 C 0.44534(6) 1.08838(4) 0.71777(2) 0.0662(3) Uani 1 1 d . . .
H38A H 0.4460 1.1147 0.6973 0.099 Uiso 1 1 calc R . .
H38B H 0.4609 1.1151 0.7348 0.099 Uiso 1 1 calc R . .
H38C H 0.3791 1.0699 0.7245 0.099 Uiso 1 1 calc R . .
C39 C 0.62404(6) 1.06195(4) 0.69693(2) 0.0558(3) Uani 1 1 d . . .
H39A H 0.6146 1.0913 0.6782 0.084 Uiso 1 1 calc R . .
H39B H 0.6695 1.0268 0.6896 0.084 Uiso 1 1 calc R . .
H39C H 0.6526 1.0853 0.7129 0.084 Uiso 1 1 calc R . .
C40 C 0.40669(5) 0.97010(4) 0.770946(19) 0.0434(2) Uani 1 1 d . . .
H40A H 0.3814 1.0135 0.7774 0.052 Uiso 1 1 calc R . .
C41 C 0.33823(5) 0.94418(4) 0.74886(2) 0.0540(3) Uani 1 1 d . . .
H41A H 0.2704 0.9403 0.7609 0.081 Uiso 1 1 calc R . .
H41B H 0.3630 0.9019 0.7421 0.081 Uiso 1 1 calc R . .
H41C H 0.3375 0.9737 0.7295 0.081 Uiso 1 1 calc R . .
C42 C 0.40660(6) 0.92581(4) 0.80172(2) 0.0624(3) Uani 1 1 d . . .
H42A H 0.3383 0.9219 0.8134 0.094 Uiso 1 1 calc R . .
H42B H 0.4490 0.9437 0.8159 0.094 Uiso 1 1 calc R . .
H42C H 0.4325 0.8834 0.7956 0.094 Uiso 1 1 calc R . .
C43 C 0.60598(6) 1.02099(3) 0.775177(19) 0.0449(2) Uani 1 1 d . . .
H43A H 0.6640 1.0398 0.7600 0.054 Uiso 1 1 calc R . .
C44 C 0.55221(7) 1.07739(4) 0.79100(2) 0.0942(4) Uani 1 1 d . . .
H44A H 0.5956 1.0973 0.8042 0.141 Uiso 1 1 calc R . .
H44B H 0.4912 1.0628 0.8051 0.141 Uiso 1 1 calc R . .
H44C H 0.5349 1.1088 0.7740 0.141 Uiso 1 1 calc R . .
C45 C 0.65120(7) 0.97889(4) 0.79981(2) 0.0663(3) Uani 1 1 d . . .
H45A H 0.6878 1.0052 0.8125 0.099 Uiso 1 1 calc R . .
H45B H 0.6972 0.9478 0.7886 0.099 Uiso 1 1 calc R . .
H45C H 0.5983 0.9560 0.8145 0.099 Uiso 1 1 calc R . .
C46 C 0.95113(6) 0.85928(4) 0.75856(2) 0.0540(3) Uani 1 1 d . . .
H46A H 0.9430 0.8989 0.7442 0.065 Uiso 1 1 calc R . .
C47 C 0.88121(7) 0.86913(5) 0.79077(2) 0.1118(4) Uani 1 1 d . . .
H47A H 0.9045 0.9051 0.8014 0.168 Uiso 1 1 calc R . .
H47B H 0.8812 0.8301 0.8053 0.168 Uiso 1 1 calc R . .
H47C H 0.8134 0.8785 0.7862 0.168 Uiso 1 1 calc R . .
C48 C 1.06084(6) 0.85850(4) 0.76431(3) 0.0744(4) Uani 1 1 d . . .
H48A H 1.0731 0.8965 0.7756 0.112 Uiso 1 1 calc R . .
H48B H 1.1049 0.8588 0.7432 0.112 Uiso 1 1 calc R . .
H48C H 1.0743 0.8197 0.7777 0.112 Uiso 1 1 calc R . .
C49 C 0.92362(6) 0.71419(4) 0.76111(2) 0.0515(3) Uani 1 1 d . . .
H49A H 0.9010 0.6807 0.7479 0.062 Uiso 1 1 calc R . .
C50 C 1.03086(6) 0.69336(4) 0.76576(3) 0.0836(4) Uani 1 1 d . . .
H50A H 1.0293 0.6520 0.7785 0.125 Uiso 1 1 calc R . .
H50B H 1.0598 0.7257 0.7774 0.125 Uiso 1 1 calc R . .
H50C H 1.0716 0.6891 0.7443 0.125 Uiso 1 1 calc R . .
C51 C 0.85401(7) 0.70888(5) 0.79302(2) 0.0742(4) Uani 1 1 d . . .
H51A H 0.8643 0.6672 0.8044 0.111 Uiso 1 1 calc R . .
H51B H 0.7848 0.7128 0.7888 0.111 Uiso 1 1 calc R . .
H51C H 0.8675 0.7432 0.8066 0.111 Uiso 1 1 calc R . .
C52 C 1.01094(6) 0.78671(4) 0.70147(2) 0.0544(3) Uani 1 1 d . . .
H52A H 1.0754 0.7798 0.7102 0.065 Uiso 1 1 calc R . .
C53 C 1.01724(6) 0.85134(4) 0.68053(2) 0.0641(3) Uani 1 1 d . . .
H53A H 1.0711 0.8487 0.6620 0.096 Uiso 1 1 calc R . .
H53B H 1.0308 0.8859 0.6940 0.096 Uiso 1 1 calc R . .
H53C H 0.9538 0.8602 0.6724 0.096 Uiso 1 1 calc R . .
C54 C 0.99473(6) 0.72679(4) 0.68180(2) 0.0622(3) Uani 1 1 d . . .
H54A H 1.0485 0.7242 0.6632 0.093 Uiso 1 1 calc R . .
H54B H 0.9304 0.7313 0.6738 0.093 Uiso 1 1 calc R . .
H54C H 0.9952 0.6876 0.6962 0.093 Uiso 1 1 calc R . .
B1 B 0.06238(7) 0.98203(5) 0.83678(2) 0.0478(3) Uani 1 1 d . . .
F1 F -0.01703(3) 0.99089(2) 0.819060(12) 0.06433(17) Uani 1 1 d . . .
F2 F 0.14756(4) 0.97287(3) 0.815653(14) 0.0900(2) Uani 1 1 d . . .
F3 F 0.04390(5) 0.93288(2) 0.860137(15) 0.0929(2) Uani 1 1 d . . .
F4 F 0.07051(4) 1.03751(2) 0.852923(13) 0.0769(2) Uani 1 1 d . . .
Co1A Co 0.078155(6) 0.335758(4) 0.610008(2) 0.02980(3) Uani 1 1 d . B .
Co2A Co 0.247351(7) 0.284482(4) 0.597944(2) 0.02795(3) Uani 1 1 d . . .
Co3A Co 0.221020(7) 0.411096(4) 0.600675(2) 0.02820(3) Uani 1 1 d . . .
Co4A Co 0.174422(7) 0.270311(4) 0.660757(2) 0.02735(3) Uani 1 1 d . . .
Co5A Co 0.148604(7) 0.392426(4) 0.663586(2) 0.02760(3) Uani 1 1 d . . .
Co6A Co 0.121259(6) 0.253596(4) 0.723994(2) 0.02391(2) Uani 1 1 d . . .
Co7A Co 0.093768(6) 0.378013(4) 0.726700(2) 0.02429(2) Uani 1 1 d . . .
Co8A Co 0.263538(6) 0.330591(4) 0.708476(2) 0.02424(3) Uani 1 1 d . C .
S1A S 0.189541(13) 0.351095(9) 0.563334(4) 0.03341(5) Uani 1 1 d . . .
S2A S 0.115144(13) 0.232760(8) 0.619410(4) 0.03347(5) Uani 1 1 d . . .
S3A S 0.073006(13) 0.436403(8) 0.624242(4) 0.03369(5) Uani 1 1 d . . .
S4A S 0.283640(12) 0.344369(7) 0.637027(4) 0.02693(5) Uani 1 1 d . . .
S5A S 0.045355(12) 0.317935(8) 0.690092(4) 0.02800(5) Uani 1 1 d . . .
S6A S 0.263469(12) 0.227023(7) 0.697335(4) 0.02651(5) Uani 1 1 d . . .
S7A S 0.217493(12) 0.434422(7) 0.702067(4) 0.02792(5) Uani 1 1 d . . .
S8A S 0.166134(12) 0.314330(8) 0.758564(4) 0.02692(5) Uani 1 1 d . . .
P1A P -0.077163(14) 0.328666(12) 0.598234(5) 0.04869(7) Uani 1 1 d . . .
P2A P 0.359895(14) 0.209681(9) 0.578742(5) 0.03696(6) Uani 1 1 d . . .
P3A P 0.294932(16) 0.504940(9) 0.583837(5) 0.04277(6) Uani 1 1 d . . .
P4A P 0.050789(13) 0.160244(8) 0.745224(4) 0.02828(5) Uani 1 1 d . . .
P5A P -0.029197(14) 0.437633(8) 0.752679(5) 0.03147(5) Uani 1 1 d . . .
P6A P 0.421236(12) 0.339724(8) 0.718977(4) 0.02601(5) Uani 1 1 d . . .
C2A C -0.21791(6) 0.24063(6) 0.58835(3) 0.2327(8) Uani 1 1 d D . .
C1A C -0.13321(8) 0.24292(6) 0.61076(2) 0.0375(4) Uani 0.50 1 d PD B 1
C3A C -0.13734(10) 0.22482(7) 0.64753(3) 0.0455(5) Uani 0.50 1 d PD B 1
C4A C -0.16336(7) 0.39004(6) 0.61512(2) 0.0311(4) Uani 0.50 1 d PD B 1
C5A C -0.26451(7) 0.39580(8) 0.60224(3) 0.0434(5) Uani 0.50 1 d PD B 1
C7A C -0.07833(10) 0.33408(5) 0.55307(3) 0.0568(6) Uani 0.50 1 d PD B 1
C1A' C -0.10478(9) 0.26419(12) 0.57375(4) 0.1606(11) Uani 0.50 1 d PD B 2
C3A' C -0.16635(18) 0.25808(7) 0.65285(5) 0.1100(11) Uani 0.50 1 d PD B 2
C4A' C -0.18084(14) 0.32637(5) 0.63676(4) 0.1982(13) Uani 0.50 1 d PD B 2
C5A' C -0.22569(9) 0.42028(13) 0.57252(7) 0.1275(11) Uani 0.50 1 d PD B 2
C7A' C -0.11114(8) 0.41348(10) 0.57199(3) 0.1052(9) Uani 0.50 1 d PD B 2
C6A C -0.17848(6) 0.39000(4) 0.652596(18) 0.0605(3) Uani 1 1 d D . .
C8A C -0.02504(7) 0.27020(5) 0.54060(2) 0.1252(5) Uani 1 1 d D . .
C9A C -0.04786(7) 0.40452(5) 0.53850(2) 0.0972(5) Uani 1 1 d D . .
C10A C 0.30877(6) 0.15472(4) 0.55264(2) 0.0670(3) Uani 1 1 d . . .
H10B H 0.2716 0.1229 0.5688 0.080 Uiso 1 1 calc R . .
C11A C 0.23449(8) 0.17992(5) 0.53431(3) 0.1141(4) Uani 1 1 d . . .
H11D H 0.2125 0.1461 0.5219 0.171 Uiso 1 1 calc R . .
H11E H 0.2623 0.2152 0.5191 0.171 Uiso 1 1 calc R . .
H11F H 0.1775 0.1959 0.5492 0.171 Uiso 1 1 calc R . .
C12A C 0.38871(8) 0.11299(5) 0.53271(3) 0.0971(4) Uani 1 1 d . . .
H12D H 0.3561 0.0845 0.5199 0.146 Uiso 1 1 calc R . .
H12E H 0.4256 0.0872 0.5477 0.146 Uiso 1 1 calc R . .
H12F H 0.4350 0.1408 0.5179 0.146 Uiso 1 1 calc R . .
C13A C 0.40215(6) 0.15885(4) 0.61281(2) 0.0525(3) Uani 1 1 d . . .
H13B H 0.4133 0.1893 0.6295 0.063 Uiso 1 1 calc R . .
C14A C 0.32178(7) 0.11396(4) 0.62996(2) 0.0686(4) Uani 1 1 d . . .
H14D H 0.3474 0.0883 0.6476 0.103 Uiso 1 1 calc R . .
H14E H 0.3026 0.0854 0.6142 0.103 Uiso 1 1 calc R . .
H14F H 0.2634 0.1391 0.6391 0.103 Uiso 1 1 calc R . .
C15A C 0.50159(7) 0.12159(5) 0.60506(3) 0.0906(4) Uani 1 1 d . . .
H15D H 0.5157 0.0968 0.6248 0.136 Uiso 1 1 calc R . .
H15E H 0.5555 0.1519 0.5976 0.136 Uiso 1 1 calc R . .
H15F H 0.4968 0.0924 0.5879 0.136 Uiso 1 1 calc R . .
C16A C 0.47657(6) 0.24204(4) 0.55512(2) 0.0582(3) Uani 1 1 d . . .
H16B H 0.5226 0.2051 0.5491 0.070 Uiso 1 1 calc R . .
C17A C 0.45654(8) 0.27917(5) 0.52344(2) 0.0880(4) Uani 1 1 d . . .
H17D H 0.5194 0.2960 0.5114 0.132 Uiso 1 1 calc R . .
H17E H 0.4099 0.3149 0.5288 0.132 Uiso 1 1 calc R . .
H17F H 0.4275 0.2504 0.5099 0.132 Uiso 1 1 calc R . .
C18A C 0.52657(6) 0.28383(4) 0.57584(3) 0.0798(4) Uani 1 1 d . . .
H18D H 0.5885 0.3006 0.5631 0.120 Uiso 1 1 calc R . .
H18E H 0.5420 0.2584 0.5952 0.120 Uiso 1 1 calc R . .
H18F H 0.4818 0.3196 0.5826 0.120 Uiso 1 1 calc R . .
C19A C 0.22158(8) 0.55912(4) 0.55913(2) 0.0765(4) Uani 1 1 d . . .
H19B H 0.1739 0.5818 0.5756 0.092 Uiso 1 1 calc R . .
C20A C 0.15659(8) 0.52541(5) 0.53993(3) 0.1040(4) Uani 1 1 d . . .
H20D H 0.1186 0.5571 0.5281 0.156 Uiso 1 1 calc R . .
H20E H 0.1103 0.4978 0.5548 0.156 Uiso 1 1 calc R . .
H20F H 0.1982 0.4992 0.5243 0.156 Uiso 1 1 calc R . .
C21A C 0.27736(10) 0.61274(5) 0.53759(3) 0.1424(6) Uani 1 1 d . . .
H21D H 0.2302 0.6386 0.5262 0.214 Uiso 1 1 calc R . .
H21E H 0.3286 0.5941 0.5215 0.214 Uiso 1 1 calc R . .
H21F H 0.3091 0.6400 0.5512 0.214 Uiso 1 1 calc R . .
C22A C 0.41907(7) 0.49668(4) 0.55854(2) 0.0698(3) Uani 1 1 d . . .
H22B H 0.4441 0.5405 0.5507 0.084 Uiso 1 1 calc R . .
C23A C 0.40769(9) 0.45899(5) 0.52856(3) 0.1190(5) Uani 1 1 d . . .
H23D H 0.4729 0.4545 0.5149 0.178 Uiso 1 1 calc R . .
H23E H 0.3615 0.4822 0.5158 0.178 Uiso 1 1 calc R . .
H23F H 0.3815 0.4164 0.5360 0.178 Uiso 1 1 calc R . .
C24A C 0.49180(7) 0.46391(5) 0.57863(3) 0.1021(5) Uani 1 1 d . . .
H24D H 0.5573 0.4602 0.5651 0.153 Uiso 1 1 calc R . .
H24E H 0.4678 0.4210 0.5866 0.153 Uiso 1 1 calc R . .
H24F H 0.4975 0.4892 0.5973 0.153 Uiso 1 1 calc R . .
C25A C 0.31728(6) 0.55142(4) 0.61880(2) 0.0579(3) Uani 1 1 d . . .
H25B H 0.3461 0.5205 0.6345 0.069 Uiso 1 1 calc R . .
C26A C 0.22090(8) 0.57707(4) 0.63710(2) 0.0740(4) Uani 1 1 d . . .
H26D H 0.2354 0.6009 0.6553 0.111 Uiso 1 1 calc R . .
H26E H 0.1771 0.5412 0.6456 0.111 Uiso 1 1 calc R . .
H26F H 0.1877 0.6057 0.6222 0.111 Uiso 1 1 calc R . .
C27A C 0.39178(8) 0.60574(4) 0.61004(3) 0.1060(5) Uani 1 1 d . . .
H27D H 0.3988 0.6273 0.6298 0.159 Uiso 1 1 calc R . .
H27E H 0.3676 0.6366 0.5941 0.159 Uiso 1 1 calc R . .
H27F H 0.4567 0.5881 0.6006 0.159 Uiso 1 1 calc R . .
C28A C 0.09323(6) 0.09338(3) 0.719195(19) 0.0467(3) Uani 1 1 d . . .
H28B H 0.1668 0.0996 0.7132 0.056 Uiso 1 1 calc R . .
C29A C 0.08425(8) 0.02580(4) 0.73415(2) 0.0739(4) Uani 1 1 d . . .
H29D H 0.1103 -0.0042 0.7176 0.111 Uiso 1 1 calc R . .
H29E H 0.0139 0.0167 0.7422 0.111 Uiso 1 1 calc R . .
H29F H 0.1226 0.0208 0.7524 0.111 Uiso 1 1 calc R . .
C30A C 0.05487(7) 0.09885(4) 0.68665(2) 0.0668(3) Uani 1 1 d . . .
H30D H 0.0803 0.0625 0.6739 0.100 Uiso 1 1 calc R . .
H30E H 0.0778 0.1390 0.6746 0.100 Uiso 1 1 calc R . .
H30F H -0.0183 0.0986 0.6904 0.100 Uiso 1 1 calc R . .
C31A C -0.08732(5) 0.16151(4) 0.75523(2) 0.0455(3) Uani 1 1 d . . .
H31B H -0.1030 0.1936 0.7722 0.055 Uiso 1 1 calc R . .
C32A C -0.13944(6) 0.18679(4) 0.72739(2) 0.0670(3) Uani 1 1 d . . .
H32D H -0.2118 0.1864 0.7344 0.101 Uiso 1 1 calc R . .
H32E H -0.1222 0.1596 0.7089 0.101 Uiso 1 1 calc R . .
H32F H -0.1183 0.2308 0.7206 0.101 Uiso 1 1 calc R . .
C33A C -0.13592(6) 0.09876(4) 0.77139(3) 0.0800(4) Uani 1 1 d . . .
H33D H -0.2085 0.1049 0.7757 0.120 Uiso 1 1 calc R . .
H33E H -0.1107 0.0877 0.7920 0.120 Uiso 1 1 calc R . .
H33F H -0.1193 0.0640 0.7567 0.120 Uiso 1 1 calc R . .
C34A C 0.09021(5) 0.13380(3) 0.784949(17) 0.0353(2) Uani 1 1 d . . .
H34B H 0.0631 0.0900 0.7915 0.042 Uiso 1 1 calc R . .
C35A C 0.04972(6) 0.17772(4) 0.811985(19) 0.0520(3) Uani 1 1 d . . .
H35D H 0.0720 0.1616 0.8325 0.078 Uiso 1 1 calc R . .
H35E H -0.0234 0.1785 0.8149 0.078 Uiso 1 1 calc R . .
H35F H 0.0745 0.2212 0.8060 0.078 Uiso 1 1 calc R . .
C36A C 0.20223(6) 0.12889(4) 0.78159(2) 0.0521(3) Uani 1 1 d . . .
H36D H 0.2217 0.1145 0.8027 0.078 Uiso 1 1 calc R . .
H36E H 0.2309 0.1710 0.7745 0.078 Uiso 1 1 calc R . .
H36F H 0.2270 0.0980 0.7654 0.078 Uiso 1 1 calc R . .
C37A C -0.13424(5) 0.39026(3) 0.77483(2) 0.0442(3) Uani 1 1 d . . .
H37B H -0.1830 0.4208 0.7865 0.053 Uiso 1 1 calc R . .
C38A C -0.18742(6) 0.35679(4) 0.75155(2) 0.0725(4) Uani 1 1 d . . .
H38D H -0.2430 0.3323 0.7640 0.109 Uiso 1 1 calc R . .
H38E H -0.1407 0.3275 0.7392 0.109 Uiso 1 1 calc R . .
H38F H -0.2131 0.3887 0.7364 0.109 Uiso 1 1 calc R . .
C39A C -0.09871(7) 0.34404(4) 0.80029(2) 0.0744(4) Uani 1 1 d . . .
H39D H -0.1554 0.3196 0.8120 0.112 Uiso 1 1 calc R . .
H39E H -0.0690 0.3680 0.8158 0.112 Uiso 1 1 calc R . .
H39F H -0.0487 0.3145 0.7896 0.112 Uiso 1 1 calc R . .
C40A C 0.01440(7) 0.48482(5) 0.78383(2) 0.0943(4) Uani 1 1 d . . .
H40B H 0.0118 0.5247 0.7692 0.113 Uiso 1 1 calc R . .
C41A C 0.11090(7) 0.49356(5) 0.78409(2) 0.1135(4) Uani 1 1 d . . .
H41D H 0.1192 0.5197 0.8022 0.170 Uiso 1 1 calc R . .
H41E H 0.1403 0.5156 0.7634 0.170 Uiso 1 1 calc R . .
H41F H 0.1444 0.4519 0.7869 0.170 Uiso 1 1 calc R . .
C42A C -0.06483(7) 0.51317(4) 0.80916(2) 0.0705(3) Uani 1 1 d . . .
H42D H -0.0326 0.5376 0.8239 0.106 Uiso 1 1 calc R . .
H42E H -0.1036 0.4785 0.8218 0.106 Uiso 1 1 calc R . .
H42F H -0.1094 0.5417 0.7981 0.106 Uiso 1 1 calc R . .
C43A C -0.08843(6) 0.49383(4) 0.72510(2) 0.0629(3) Uani 1 1 d . . .
H43B H -0.1102 0.4663 0.7088 0.076 Uiso 1 1 calc R . .
C44A C -0.18430(6) 0.52846(4) 0.74003(2) 0.0773(4) Uani 1 1 d . . .
H44D H -0.2096 0.5563 0.7230 0.116 Uiso 1 1 calc R . .
H44E H -0.1697 0.5544 0.7575 0.116 Uiso 1 1 calc R . .
H44F H -0.2347 0.4967 0.7491 0.116 Uiso 1 1 calc R . .
C45A C -0.01916(8) 0.53902(4) 0.70562(3) 0.1102(4) Uani 1 1 d . . .
H45D H -0.0553 0.5670 0.6913 0.165 Uiso 1 1 calc R . .
H45E H 0.0335 0.5152 0.6923 0.165 Uiso 1 1 calc R . .
H45F H 0.0108 0.5651 0.7202 0.165 Uiso 1 1 calc R . .
C47A C 0.52273(6) 0.27140(4) 0.66705(2) 0.0533(3) Uani 1 1 d . . .
C50A C 0.48752(7) 0.42824(4) 0.66505(2) 0.0710(3) Uani 1 1 d . . .
C46A C 0.50244(6) 0.27032(4) 0.70521(2) 0.0350(3) Uani 0.8271(5) 1 d P C 1
C48A C 0.60297(6) 0.26304(4) 0.71890(2) 0.0470(3) Uani 0.8271(5) 1 d P C 1
C49A C 0.47887(6) 0.41886(4) 0.70276(2) 0.0382(3) Uani 0.8271(5) 1 d P C 1
C51A C 0.58162(7) 0.43002(5) 0.71244(2) 0.0478(3) Uani 0.8271(5) 1 d P C 1
C52A C 0.43175(6) 0.34070(4) 0.76245(2) 0.0389(3) Uani 0.8271(5) 1 d P C 1
C46C C 0.4632(2) 0.26397(14) 0.74643(10) 0.0243(11) Uani 0.1729(5) 1 d P C 2
C48C C 0.5766(3) 0.25525(18) 0.74494(10) 0.0317(12) Uani 0.1729(5) 1 d P C 2
C49C C 0.5197(3) 0.34001(19) 0.68463(11) 0.0373(8) Uani 0.1729(5) 1 d PU C 2
C51C C 0.5525(3) 0.42727(19) 0.74388(11) 0.0400(8) Uani 0.1729(5) 1 d PU C 2
C52C C 0.4327(3) 0.41479(15) 0.74217(11) 0.0371(13) Uani 0.1729(5) 1 d P C 2
C53A C 0.37190(6) 0.39977(4) 0.77774(2) 0.0631(3) Uani 1 1 d . . .
C54A C 0.40329(6) 0.27228(4) 0.78109(2) 0.0550(3) Uani 1 1 d . . .
B1A B 0.78236(10) 0.18491(7) 0.49740(4) 0.1203(5) Uani 1 1 d . . .
F1A F 0.70063(7) 0.20766(8) 0.51508(3) 0.3436(8) Uani 1 1 d . . .
F2A F 0.81657(6) 0.22988(4) 0.47635(2) 0.1769(4) Uani 1 1 d . . .
F3A F 0.74611(7) 0.14113(5) 0.48223(3) 0.2775(5) Uani 1 1 d . . .
F4A F 0.84590(5) 0.15896(3) 0.51547(2) 0.1471(3) Uani 1 1 d . . .
Co1B Co 0.576673(6) 0.062775(4) 0.935450(2) 0.02399(2) Uani 1 1 d . . .
Co2B Co 0.552983(6) -0.064192(4) 0.938419(2) 0.02335(2) Uani 1 1 d . . .
Co3B Co 0.408995(6) 0.012638(4) 0.950222(2) 0.02388(2) Uani 1 1 d . . .
Co4B Co 0.510918(7) 0.061279(4) 0.998524(2) 0.02656(3) Uani 1 1 d . . .
Co5B Co 0.961747(6) 0.423607(4) 1.063037(2) 0.02345(2) Uani 1 1 d . . .
Co6B Co 1.016559(7) 0.438964(4) 0.999345(2) 0.02572(3) Uani 1 1 d . . .
Co7B Co 0.903050(6) 0.495729(4) 0.951507(2) 0.02427(3) Uani 1 1 d . . .
Co8B Co 1.074371(6) 0.449226(4) 0.935413(2) 0.02285(2) Uani 1 1 d . . .
S1B S 0.516096(12) 0.006430(8) 0.901908(4) 0.02808(5) Uani 1 1 d . . .
S2B S 0.445937(12) 0.113298(7) 0.958472(4) 0.02703(5) Uani 1 1 d . . .
S3B S 0.619226(12) -0.008698(7) 0.973473(4) 0.02702(5) Uani 1 1 d . . .
S4B S 0.407599(12) -0.092280(7) 0.963476(4) 0.02632(5) Uani 1 1 d . . .
S5B S 0.885152(12) 0.485430(7) 1.028472(4) 0.02542(5) Uani 1 1 d . . .
S6B S 1.107205(12) 0.401691(7) 1.036391(4) 0.02592(5) Uani 1 1 d . . .
S7B S 0.950100(12) 0.393831(7) 0.961380(4) 0.02584(5) Uani 1 1 d . . .
S8B S 1.002623(12) 0.511684(8) 0.902305(4) 0.02820(5) Uani 1 1 d . . .
P1B P 0.689962(13) 0.137233(8) 0.914361(4) 0.02910(5) Uani 1 1 d . . .
P2B P 0.631018(13) -0.154971(8) 0.920823(5) 0.02962(5) Uani 1 1 d . . .
P3B P 0.251809(12) 0.026139(8) 0.939807(4) 0.02805(5) Uani 1 1 d . . .
P4B P 0.897495(14) 0.326736(8) 1.080906(5) 0.03321(6) Uani 1 1 d . . .
P5B P 1.193552(13) 0.381323(8) 0.911942(5) 0.03057(5) Uani 1 1 d . . .
P6B P 0.745969(12) 0.482509(8) 0.942536(5) 0.02806(5) Uani 1 1 d . . .
C1B C 0.80250(5) 0.10383(3) 0.890072(18) 0.0397(2) Uani 1 1 d . . .
H1BA H 0.8489 0.1399 0.8822 0.048 Uiso 1 1 calc R . .
C2B C 0.85487(5) 0.05677(4) 0.91087(2) 0.0562(3) Uani 1 1 d . . .
H2BA H 0.9146 0.0396 0.8977 0.084 Uiso 1 1 calc R . .
H2BB H 0.8099 0.0216 0.9194 0.084 Uiso 1 1 calc R . .
H2BC H 0.8743 0.0784 0.9291 0.084 Uiso 1 1 calc R . .
C3B C 0.77446(6) 0.07361(4) 0.86000(2) 0.0653(3) Uani 1 1 d . . .
H3BA H 0.8347 0.0563 0.8471 0.098 Uiso 1 1 calc R . .
H3BB H 0.7435 0.1064 0.8465 0.098 Uiso 1 1 calc R . .
H3BC H 0.7273 0.0389 0.8672 0.098 Uiso 1 1 calc R . .
C4B C 0.73946(6) 0.17833(3) 0.946714(19) 0.0447(2) Uani 1 1 d . . .
H4BA H 0.7575 0.1435 0.9627 0.054 Uiso 1 1 calc R . .
C5B C 0.66227(6) 0.21953(4) 0.96577(2) 0.0582(3) Uani 1 1 d . . .
H5BA H 0.6920 0.2398 0.9825 0.087 Uiso 1 1 calc R . .
H5BB H 0.6064 0.1929 0.9762 0.087 Uiso 1 1 calc R . .
H5BC H 0.6380 0.2528 0.9509 0.087 Uiso 1 1 calc R . .
C6B C 0.83560(6) 0.21727(4) 0.93565(2) 0.0669(3) Uani 1 1 d . . .
H6BA H 0.8553 0.2366 0.9545 0.100 Uiso 1 1 calc R . .
H6BB H 0.8231 0.2511 0.9192 0.100 Uiso 1 1 calc R . .
H6BC H 0.8893 0.1887 0.9263 0.100 Uiso 1 1 calc R . .
C7B C 0.64033(6) 0.20232(3) 0.88834(2) 0.0456(3) Uani 1 1 d . . .
H7BA H 0.6122 0.2356 0.9036 0.055 Uiso 1 1 calc R . .
C8B C 0.71876(7) 0.23681(4) 0.86279(2) 0.0805(4) Uani 1 1 d . . .
H8BA H 0.6860 0.2705 0.8504 0.121 Uiso 1 1 calc R . .
H8BB H 0.7519 0.2058 0.8478 0.121 Uiso 1 1 calc R . .
H8BC H 0.7684 0.2561 0.8739 0.121 Uiso 1 1 calc R . .
C9B C 0.55371(6) 0.18206(4) 0.87226(2) 0.0633(3) Uani 1 1 d . . .
H9BA H 0.5309 0.2186 0.8591 0.095 Uiso 1 1 calc R . .
H9BB H 0.4988 0.1676 0.8892 0.095 Uiso 1 1 calc R . .
H9BC H 0.5756 0.1470 0.8582 0.095 Uiso 1 1 calc R . .
C10B C 0.76262(5) -0.14553(3) 0.902007(19) 0.0438(2) Uani 1 1 d . . .
H10C H 0.7893 -0.1885 0.8954 0.053 Uiso 1 1 calc R . .
C11B C 0.82473(6) -0.12265(4) 0.92588(2) 0.0619(3) Uani 1 1 d . . .
H11G H 0.8941 -0.1181 0.9152 0.093 Uiso 1 1 calc R . .
H11H H 0.8220 -0.1539 0.9447 0.093 Uiso 1 1 calc R . .
H11I H 0.7987 -0.0811 0.9333 0.093 Uiso 1 1 calc R . .
C12B C 0.77140(8) -0.10071(5) 0.87179(2) 0.0955(4) Uani 1 1 d . . .
H12G H 0.8418 -0.0966 0.8623 0.143 Uiso 1 1 calc R . .
H12H H 0.7438 -0.0585 0.8776 0.143 Uiso 1 1 calc R . .
H12I H 0.7343 -0.1178 0.8559 0.143 Uiso 1 1 calc R . .
C13B C 0.63644(6) -0.21837(3) 0.95431(2) 0.0544(3) Uani 1 1 d . . .
H13C H 0.6569 -0.1964 0.9729 0.065 Uiso 1 1 calc R . .
C14B C 0.71401(7) -0.27266(4) 0.94670(3) 0.0729(4) Uani 1 1 d . . .
H14G H 0.7118 -0.3031 0.9659 0.109 Uiso 1 1 calc R . .
H14H H 0.7808 -0.2544 0.9413 0.109 Uiso 1 1 calc R . .
H14I H 0.6987 -0.2950 0.9281 0.109 Uiso 1 1 calc R . .
C15B C 0.53611(8) -0.24732(4) 0.96723(3) 0.1250(5) Uani 1 1 d . . .
H15G H 0.5434 -0.2800 0.9848 0.188 Uiso 1 1 calc R . .
H15H H 0.5103 -0.2671 0.9495 0.188 Uiso 1 1 calc R . .
H15I H 0.4895 -0.2136 0.9757 0.188 Uiso 1 1 calc R . .
C16B C 0.57431(6) -0.18572(4) 0.88732(2) 0.0931(3) Uani 1 1 d . . .
H16C H 0.5983 -0.1520 0.8698 0.112 Uiso 1 1 calc R . .
C17B C 0.47531(8) -0.17937(5) 0.88618(3) 0.1425(5) Uani 1 1 d . . .
H17G H 0.4600 -0.1978 0.8665 0.214 Uiso 1 1 calc R . .
H17H H 0.4562 -0.1338 0.8857 0.214 Uiso 1 1 calc R . .
H17I H 0.4380 -0.2019 0.9056 0.214 Uiso 1 1 calc R . .
C18B C 0.62568(7) -0.24377(4) 0.87107(3) 0.1043(4) Uani 1 1 d . . .
H18G H 0.5898 -0.2553 0.8536 0.156 Uiso 1 1 calc R . .
H18H H 0.6255 -0.2800 0.8874 0.156 Uiso 1 1 calc R . .
H18I H 0.6947 -0.2332 0.8619 0.156 Uiso 1 1 calc R . .
C19B C 0.19223(5) 0.10298(4) 0.95282(2) 0.0471(3) Uani 1 1 d . . .
H19C H 0.2401 0.1368 0.9426 0.056 Uiso 1 1 calc R . .
C20B C 0.09218(6) 0.12081(4) 0.93953(3) 0.0781(4) Uani 1 1 d . . .
H20G H 0.0665 0.1620 0.9476 0.117 Uiso 1 1 calc R . .
H20H H 0.0431 0.0874 0.9472 0.117 Uiso 1 1 calc R . .
H20I H 0.1044 0.1242 0.9156 0.117 Uiso 1 1 calc R . .
C21B C 0.18226(6) 0.11037(4) 0.98911(2) 0.0530(3) Uani 1 1 d . . .
H21G H 0.1506 0.1519 0.9942 0.080 Uiso 1 1 calc R . .
H21H H 0.2486 0.1081 0.9958 0.080 Uiso 1 1 calc R . .
H21I H 0.1411 0.0758 1.0009 0.080 Uiso 1 1 calc R . .
C22B C 0.24392(6) 0.02863(5) 0.89584(2) 0.0619(3) Uani 1 1 d . . .
H22C H 0.1716 0.0341 0.8938 0.074 Uiso 1 1 calc R . .
C23B C 0.29826(7) 0.08785(5) 0.87664(2) 0.0863(4) Uani 1 1 d . . .
H23G H 0.2919 0.0874 0.8534 0.130 Uiso 1 1 calc R . .
H23H H 0.3690 0.0858 0.8791 0.130 Uiso 1 1 calc R . .
H23I H 0.2679 0.1274 0.8853 0.130 Uiso 1 1 calc R . .
C24B C 0.27850(6) -0.03590(5) 0.88147(2) 0.0929(4) Uani 1 1 d . . .
H24G H 0.2735 -0.0335 0.8581 0.139 Uiso 1 1 calc R . .
H24H H 0.2360 -0.0703 0.8927 0.139 Uiso 1 1 calc R . .
H24I H 0.3479 -0.0449 0.8845 0.139 Uiso 1 1 calc R . .
C25B C 0.07007(6) -0.04603(4) 0.94252(2) 0.0625(3) Uani 1 1 d . . .
H25C H 0.0333 -0.0835 0.9531 0.094 Uiso 1 1 calc R . .
H25D H 0.0844 -0.0505 0.9189 0.094 Uiso 1 1 calc R . .
H25E H 0.0297 -0.0071 0.9468 0.094 Uiso 1 1 calc R . .
C26B C 0.16924(5) -0.04130(4) 0.95631(2) 0.0456(3) Uani 1 1 d . . .
H26G H 0.2082 -0.0807 0.9495 0.055 Uiso 1 1 calc R . .
C27B C 0.15213(6) -0.04807(4) 0.99347(2) 0.0589(3) Uani 1 1 d . . .
H27G H 0.1085 -0.0845 1.0009 0.088 Uiso 1 1 calc R . .
H27H H 0.1206 -0.0087 1.0020 0.088 Uiso 1 1 calc R . .
H27I H 0.2163 -0.0554 1.0014 0.088 Uiso 1 1 calc R . .
C28B C 0.98670(6) 0.27458(3) 1.10136(2) 0.0456(3) Uani 1 1 d . . .
H28C H 1.0347 0.2565 1.0833 0.055 Uiso 1 1 calc R . .
C29B C 1.04929(6) 0.31178(4) 1.12085(2) 0.0576(3) Uani 1 1 d . . .
H29G H 1.0949 0.2822 1.1309 0.086 Uiso 1 1 calc R . .
H29H H 1.0054 0.3332 1.1380 0.086 Uiso 1 1 calc R . .
H29I H 1.0880 0.3440 1.1063 0.086 Uiso 1 1 calc R . .
C30B C 0.93975(8) 0.21657(4) 1.12227(3) 0.0926(4) Uani 1 1 d . . .
H30G H 0.9916 0.1919 1.1319 0.139 Uiso 1 1 calc R . .
H30H H 0.9085 0.1893 1.1085 0.139 Uiso 1 1 calc R . .
H30I H 0.8891 0.2315 1.1397 0.139 Uiso 1 1 calc R . .
C31B C 0.80095(8) 0.36153(4) 1.14104(2) 0.0921(4) Uani 1 1 d . . .
H31C H 0.7389 0.3634 1.1566 0.138 Uiso 1 1 calc R . .
H31D H 0.8253 0.4051 1.1350 0.138 Uiso 1 1 calc R . .
H31E H 0.8513 0.3362 1.1512 0.138 Uiso 1 1 calc R . .
C32B C 0.78091(6) 0.32950(4) 1.10971(2) 0.0662(3) Uani 1 1 d . . .
H32G H 0.7591 0.2845 1.1162 0.079 Uiso 1 1 calc R . .
C33B C 0.69987(6) 0.36458(4) 1.09260(3) 0.0916(4) Uani 1 1 d . . .
H33G H 0.6374 0.3664 1.1080 0.137 Uiso 1 1 calc R . .
H33H H 0.6892 0.3414 1.0737 0.137 Uiso 1 1 calc R . .
H33I H 0.7214 0.4083 1.0853 0.137 Uiso 1 1 calc R . .
C34B C 0.79428(7) 0.22456(4) 1.05658(3) 0.0826(4) Uani 1 1 d . . .
H34C H 0.7847 0.2034 1.0369 0.124 Uiso 1 1 calc R . .
H34D H 0.7303 0.2420 1.0669 0.124 Uiso 1 1 calc R . .
H34E H 0.8204 0.1933 1.0720 0.124 Uiso 1 1 calc R . .
C35B C 0.86862(6) 0.27920(3) 1.04712(2) 0.0490(3) Uani 1 1 d . . .
H35G H 0.8367 0.3102 1.0322 0.059 Uiso 1 1 calc R . .
C36B C 0.96165(6) 0.25461(4) 1.02671(2) 0.0555(3) Uani 1 1 d . . .
H36G H 0.9431 0.2302 1.0092 0.083 Uiso 1 1 calc R . .
H36H H 0.9995 0.2267 1.0405 0.083 Uiso 1 1 calc R . .
H36I H 1.0029 0.2909 1.0171 0.083 Uiso 1 1 calc R . .
C37B C 1.25474(7) 0.33085(5) 0.94211(3) 0.0994(4) Uani 1 1 d . . .
H37C H 1.2792 0.3637 0.9553 0.119 Uiso 1 1 calc R . .
C38B C 1.19549(8) 0.29346(5) 0.96570(3) 0.1095(5) Uani 1 1 d . . .
H38G H 1.2373 0.2707 0.9802 0.164 Uiso 1 1 calc R . .
H38H H 1.1605 0.2622 0.9552 0.164 Uiso 1 1 calc R . .
H38I H 1.1466 0.3208 0.9785 0.164 Uiso 1 1 calc R . .
C39B C 1.35216(8) 0.29594(5) 0.92854(3) 0.1399(5) Uani 1 1 d . . .
H39G H 1.3790 0.2720 0.9465 0.210 Uiso 1 1 calc R . .
H39H H 1.4009 0.3274 0.9179 0.210 Uiso 1 1 calc R . .
H39I H 1.3385 0.2661 0.9126 0.210 Uiso 1 1 calc R . .
C40B C 1.29938(5) 0.42119(3) 0.88659(2) 0.0481(3) Uani 1 1 d . . .
H40C H 1.3456 0.3874 0.8766 0.058 Uiso 1 1 calc R . .
C41B C 1.26281(7) 0.46268(4) 0.85892(2) 0.0925(4) Uani 1 1 d . . .
H41G H 1.3198 0.4838 0.8453 0.139 Uiso 1 1 calc R . .
H41H H 1.2154 0.4952 0.8682 0.139 Uiso 1 1 calc R . .
H41I H 1.2298 0.4356 0.8455 0.139 Uiso 1 1 calc R . .
C42B C 1.35601(6) 0.45979(4) 0.90686(3) 0.0814(4) Uani 1 1 d . . .
H42G H 1.4122 0.4806 0.8927 0.122 Uiso 1 1 calc R . .
H42H H 1.3812 0.4313 0.9237 0.122 Uiso 1 1 calc R . .
H42I H 1.3115 0.4925 0.9174 0.122 Uiso 1 1 calc R . .
C43B C 1.14475(7) 0.32833(5) 0.88526(3) 0.1228(4) Uani 1 1 d . . .
H43C H 1.1383 0.2916 0.9022 0.147 Uiso 1 1 calc R . .
C44B C 1.05959(8) 0.32480(6) 0.88077(3) 0.1869(5) Uani 1 1 d . . .
H44G H 1.0549 0.2923 0.8651 0.280 Uiso 1 1 calc R . .
H44H H 1.0371 0.3665 0.8720 0.280 Uiso 1 1 calc R . .
H44I H 1.0173 0.3127 0.9015 0.280 Uiso 1 1 calc R . .
C45B C 1.22414(8) 0.29232(5) 0.86154(3) 0.1505(5) Uani 1 1 d . . .
H45G H 1.1904 0.2648 0.8486 0.226 Uiso 1 1 calc R . .
H45H H 1.2673 0.2659 0.8742 0.226 Uiso 1 1 calc R . .
H45I H 1.2646 0.3236 0.8469 0.226 Uiso 1 1 calc R . .
C47B C 0.64747(6) 0.53786(4) 0.99838(2) 0.0605(3) Uani 1 1 d . . .
C48B C 0.67003(6) 0.41071(4) 1.00086(2) 0.0582(3) Uani 1 1 d . . .
C50B C 0.80375(6) 0.40533(4) 0.88899(2) 0.0582(3) Uani 1 1 d . . .
C46B C 0.64939(6) 0.47473(4) 0.97982(2) 0.0413(3) Uani 0.8475(4) 1 d P D 1
C49B C 0.73163(6) 0.40703(4) 0.92213(2) 0.0405(3) Uani 0.8475(4) 1 d P D 1
C51B C 0.62308(6) 0.39339(4) 0.91671(2) 0.0481(3) Uani 0.8475(4) 1 d P D 1
C52B C 0.69901(6) 0.55426(4) 0.91852(2) 0.0419(3) Uani 0.8475(4) 1 d P D 1
C54B C 0.58414(7) 0.55988(5) 0.91952(3) 0.0609(4) Uani 0.8475(4) 1 d P D 1
C46D C 0.6912(3) 0.40021(18) 0.96605(11) 0.0234(8) Uani 0.1525(4) 1 d PU D 2
C49D C 0.7355(2) 0.47555(16) 0.89723(9) 0.0106(7) Uani 0.1525(4) 1 d PU D 2
C51D C 0.5914(3) 0.38972(16) 0.94956(10) 0.0167(8) Uani 0.1525(4) 1 d PU D 2
C52D C 0.6675(3) 0.55254(16) 0.95555(9) 0.0134(7) Uani 0.1525(4) 1 d PU D 2
C54D C 0.5654(3) 0.55828(16) 0.94321(9) 0.0146(7) Uani 0.1525(4) 1 d PU D 2
C53B C 0.75205(6) 0.55796(4) 0.88245(2) 0.0592(3) Uani 1 1 d . . .
B1B B 0.59542(6) 0.41571(4) 0.824902(19) 0.0966(5) Uani 1 1 d D . .
F1B F 0.59737(5) 0.43768(4) 0.792459(15) 0.1262(3) Uani 1 1 d D E .
F2B F 0.67668(7) 0.38775(7) 0.83297(3) 0.1191(5) Uani 0.50 1 d PD E 1
F3B F 0.54175(9) 0.45342(5) 0.84587(3) 0.1527(5) Uani 0.50 1 d PD E 1
F4B F 0.55285(15) 0.37890(10) 0.85212(5) 0.577(2) Uani 0.50 1 d PD E 1
F2B' F 0.66513(9) 0.45495(6) 0.83202(3) 0.1416(6) Uani 0.50 1 d PD E 2
F3B' F 0.50379(7) 0.39705(10) 0.83809(3) 0.1933(10) Uani 0.50 1 d PD E 2
F4B' F 0.61769(11) 0.35500(5) 0.81702(4) 0.1487(6) Uani 0.50 1 d PD E 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Co Co 0.3494 0.9721 '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
S2 Co1 S3 152.573(8) . .
S2 Co1 P1 100.399(7) . .
S3 Co1 P1 101.791(7) . .
S2 Co1 S1 94.660(7) . .
S3 Co1 S1 95.011(7) . .
P1 Co1 S1 104.901(8) . .
S2 Co1 Co2 53.660(5) . .
S3 Co1 Co2 115.374(6) . .
P1 Co1 Co2 136.743(7) . .
S1 Co1 Co2 52.767(5) . .
S2 Co1 Co3 115.669(6) . .
S3 Co1 Co3 53.534(5) . .
P1 Co1 Co3 137.438(7) . .
S1 Co1 Co3 52.821(6) . .
Co2 Co1 Co3 63.632(5) . .
S2 Co1 Co5 103.135(6) . .
S3 Co1 Co5 49.442(5) . .
P1 Co1 Co5 136.158(6) . .
S1 Co1 Co5 109.393(7) . .
Co2 Co1 Co5 86.550(5) . .
Co3 Co1 Co5 57.932(5) . .
S2 Co1 Co4 49.438(6) . .
S3 Co1 Co4 103.137(7) . .
P1 Co1 Co4 135.375(6) . .
S1 Co1 Co4 109.074(7) . .
Co2 Co1 Co4 57.527(4) . .
Co3 Co1 Co4 86.831(5) . .
Co5 Co1 Co4 53.696(4) . .
S1 Co2 S2 101.528(8) . .
S1 Co2 S4 105.473(8) . .
S2 Co2 S4 106.999(8) . .
S1 Co2 P2 116.380(9) . .
S2 Co2 P2 109.714(8) . .
S4 Co2 P2 115.498(8) . .
S1 Co2 Co1 58.282(6) . .
S2 Co2 Co1 56.771(6) . .
S4 Co2 Co1 84.338(6) . .
P2 Co2 Co1 159.626(7) . .
S1 Co2 Co4 124.785(7) . .
S2 Co2 Co4 54.318(6) . .
S4 Co2 Co4 54.435(6) . .
P2 Co2 Co4 118.514(7) . .
Co1 Co2 Co4 68.164(4) . .
S1 Co2 Co3 51.892(6) . .
S2 Co2 Co3 113.401(6) . .
S4 Co2 Co3 53.585(6) . .
P2 Co2 Co3 136.784(7) . .
Co1 Co2 Co3 58.198(4) . .
Co4 Co2 Co3 89.723(4) . .
S1 Co3 S3 102.161(8) . .
S1 Co3 S4 105.150(8) . .
S3 Co3 S4 106.500(8) . .
S1 Co3 P3 114.340(9) . .
S3 Co3 P3 108.296(9) . .
S4 Co3 P3 118.884(9) . .
S1 Co3 Co1 58.245(6) . .
S3 Co3 Co1 57.026(6) . .
S4 Co3 Co1 84.179(6) . .
P3 Co3 Co1 156.561(7) . .
S1 Co3 Co5 124.241(6) . .
S3 Co3 Co5 54.058(6) . .
S4 Co3 Co5 54.011(6) . .
P3 Co3 Co5 120.841(8) . .
Co1 Co3 Co5 67.818(4) . .
S1 Co3 Co2 51.810(6) . .
S3 Co3 Co2 113.452(6) . .
S4 Co3 Co2 53.344(6) . .
P3 Co3 Co2 137.901(7) . .
Co1 Co3 Co2 58.170(4) . .
Co5 Co3 Co2 89.018(4) . .
S6 Co4 S2 132.366(8) . .
S6 Co4 S4 106.473(8) . .
S2 Co4 S4 104.645(8) . .
S6 Co4 S5 104.393(8) . .
S2 Co4 S5 98.410(8) . .
S4 Co4 S5 108.967(7) . .
S6 Co4 Co5 113.950(7) . .
S2 Co4 Co5 113.399(6) . .
S4 Co4 Co5 54.453(5) . .
S5 Co4 Co5 54.651(5) . .
S6 Co4 Co2 131.339(7) . .
S2 Co4 Co2 52.417(6) . .
S4 Co4 Co2 53.906(6) . .
S5 Co4 Co2 123.687(6) . .
Co5 Co4 Co2 90.587(4) . .
S6 Co4 Co6 52.380(6) . .
S2 Co4 Co6 121.925(7) . .
S4 Co4 Co6 131.112(7) . .
S5 Co4 Co6 53.751(5) . .
Co5 Co4 Co6 91.222(4) . .
Co2 Co4 Co6 174.239(5) . .
S6 Co4 Co1 174.293(6) . .
S2 Co4 Co1 50.327(6) . .
S4 Co4 Co1 76.029(6) . .
S5 Co4 Co1 69.900(6) . .
Co5 Co4 Co1 63.073(4) . .
Co2 Co4 Co1 54.308(4) . .
Co6 Co4 Co1 122.079(5) . .
S6 Co4 Co8 49.752(6) . .
S2 Co4 Co8 173.579(6) . .
S4 Co4 Co8 79.006(6) . .
S5 Co4 Co8 75.307(6) . .
Co5 Co4 Co8 64.212(4) . .
Co2 Co4 Co8 132.235(5) . .
Co6 Co4 Co8 53.294(4) . .
Co1 Co4 Co8 126.902(4) . .
S7 Co5 S3 134.245(8) . .
S7 Co5 S4 104.789(8) . .
S3 Co5 S4 104.564(8) . .
S7 Co5 S5 103.576(8) . .
S3 Co5 S5 98.946(8) . .
S4 Co5 S5 109.148(8) . .
S7 Co5 Co4 111.682(6) . .
S3 Co5 Co4 113.867(7) . .
S4 Co5 Co4 54.634(6) . .
S5 Co5 Co4 54.651(5) . .
S7 Co5 Co3 131.772(7) . .
S3 Co5 Co3 52.168(6) . .
S4 Co5 Co3 53.909(6) . .
S5 Co5 Co3 123.704(7) . .
Co4 Co5 Co3 90.671(4) . .
S7 Co5 Co7 52.109(6) . .
S3 Co5 Co7 122.631(7) . .
S4 Co5 Co7 130.623(6) . .
S5 Co5 Co7 53.612(5) . .
Co4 Co5 Co7 90.722(5) . .
Co3 Co5 Co7 174.623(5) . .
S7 Co5 Co1 173.255(6) . .
S3 Co5 Co1 50.638(6) . .
S4 Co5 Co1 76.187(6) . .
S5 Co5 Co1 69.980(7) . .
Co4 Co5 Co1 63.231(4) . .
Co3 Co5 Co1 54.249(4) . .
Co7 Co5 Co1 122.148(6) . .
S7 Co5 Co8 48.728(6) . .
S3 Co5 Co8 173.578(6) . .
S4 Co5 Co8 78.391(6) . .
S5 Co5 Co8 74.649(6) . .
Co4 Co5 Co8 62.982(4) . .
Co3 Co5 Co8 131.800(5) . .
Co7 Co5 Co8 53.221(4) . .
Co1 Co5 Co8 125.840(5) . .
S8 Co6 S6 102.691(8) . .
S8 Co6 S5 104.703(8) . .
S6 Co6 S5 105.447(7) . .
S8 Co6 P4 117.223(8) . .
S6 Co6 P4 107.373(8) . .
S5 Co6 P4 117.817(8) . .
S8 Co6 Co8 57.950(6) . .
S6 Co6 Co8 56.747(6) . .
S5 Co6 Co8 84.356(6) . .
P4 Co6 Co8 156.837(7) . .
S8 Co6 Co4 124.602(7) . .
S6 Co6 Co4 53.309(6) . .
S5 Co6 Co4 53.911(5) . .
P4 Co6 Co4 117.632(7) . .
Co8 Co6 Co4 68.643(5) . .
S8 Co6 Co7 51.729(6) . .
S6 Co6 Co7 112.387(6) . .
S5 Co6 Co7 52.989(6) . .
P4 Co6 Co7 140.178(7) . .
Co8 Co6 Co7 57.827(3) . .
Co4 Co6 Co7 88.760(4) . .
S8 Co7 S7 101.660(8) . .
S8 Co7 S5 104.703(8) . .
S7 Co7 S5 105.452(8) . .
S8 Co7 P5 120.404(8) . .
S7 Co7 P5 104.719(8) . .
S5 Co7 P5 117.778(8) . .
S8 Co7 Co8 57.668(6) . .
S7 Co7 Co8 56.130(6) . .
S5 Co7 Co8 84.170(7) . .
P5 Co7 Co8 155.603(7) . .
S8 Co7 Co5 125.102(7) . .
S7 Co7 Co5 53.695(6) . .
S5 Co7 Co5 53.977(5) . .
P5 Co7 Co5 113.608(6) . .
Co8 Co7 Co5 69.315(4) . .
S8 Co7 Co6 51.529(6) . .
S7 Co7 Co6 111.479(6) . .
S5 Co7 Co6 53.189(5) . .
P5 Co7 Co6 143.791(6) . .
Co8 Co7 Co6 57.358(4) . .
Co5 Co7 Co6 89.294(4) . .
S7 Co8 S6 149.802(8) . .
S7 Co8 P6 99.686(8) . .
S6 Co8 P6 100.608(7) . .
S7 Co8 S8 96.645(7) . .
S6 Co8 S8 97.151(7) . .
P6 Co8 S8 109.985(8) . .
S7 Co8 Co6 116.716(6) . .
S6 Co8 Co6 54.345(5) . .
P6 Co8 Co6 140.417(7) . .
S8 Co8 Co6 53.544(6) . .
S7 Co8 Co7 54.100(6) . .
S6 Co8 Co7 116.801(7) . .
P6 Co8 Co7 139.683(8) . .
S8 Co8 Co7 53.518(6) . .
Co6 Co8 Co7 64.816(5) . .
S7 Co8 Co4 101.266(6) . .
S6 Co8 Co4 48.657(6) . .
P6 Co8 Co4 131.723(6) . .
S8 Co8 Co4 110.109(7) . .
Co6 Co8 Co4 58.063(4) . .
Co7 Co8 Co4 86.717(5) . .
S7 Co8 Co5 48.484(6) . .
S6 Co8 Co5 101.452(7) . .
P6 Co8 Co5 131.302(6) . .
S8 Co8 Co5 109.592(7) . .
Co6 Co8 Co5 86.773(5) . .
Co7 Co8 Co5 57.464(4) . .
Co4 Co8 Co5 52.806(4) . .
Co2 S1 Co3 76.298(7) . .
Co2 S1 Co1 68.951(7) . .
Co3 S1 Co1 68.935(7) . .
Co2 S2 Co4 73.265(7) . .
Co2 S2 Co1 69.568(6) . .
Co4 S2 Co1 80.235(7) . .
Co3 S3 Co5 73.774(8) . .
Co3 S3 Co1 69.440(7) . .
Co5 S3 Co1 79.921(7) . .
Co2 S4 Co3 73.071(7) . .
Co2 S4 Co5 112.232(9) . .
Co3 S4 Co5 72.080(7) . .
Co2 S4 Co4 71.658(8) . .
Co3 S4 Co4 112.371(8) . .
Co5 S4 Co4 70.913(6) . .
Co7 S5 Co6 73.823(7) . .
Co7 S5 Co5 72.411(6) . .
Co6 S5 Co5 113.365(8) . .
Co7 S5 Co4 112.808(8) . .
Co6 S5 Co4 72.338(6) . .
Co5 S5 Co4 70.698(6) . .
Co6 S6 Co4 74.311(7) . .
Co6 S6 Co8 68.908(7) . .
Co4 S6 Co8 81.590(7) . .
Co7 S7 Co5 74.196(7) . .
Co7 S7 Co8 69.770(6) . .
Co5 S7 Co8 82.787(7) . .
Co6 S8 Co7 76.742(8) . .
Co6 S8 Co8 68.506(7) . .
Co7 S8 Co8 68.814(6) . .
C1' P1 C7' 104.57(4) . .
C1' P1 C4 52.94(4) . .
C7' P1 C4 134.95(5) . .
C1' P1 C4' 103.25(4) . .
C7' P1 C4' 108.51(5) . .
C4 P1 C4' 54.56(5) . .
C1' P1 C7 131.59(6) . .
C7' P1 C7 57.88(5) . .
C4 P1 C7 104.92(5) . .
C4' P1 C7 54.34(5) . .
C1' P1 C1 58.29(5) . .
C7' P1 C1 50.77(5) . .
C4 P1 C1 108.13(5) . .
C4' P1 C1 135.08(5) . .
C7 P1 C1 104.77(5) . .
C1' P1 Co1 115.08(4) . .
C7' P1 Co1 111.64(3) . .
C4 P1 Co1 113.34(4) . .
C4' P1 Co1 113.08(3) . .
C7 P1 Co1 113.29(4) . .
C1 P1 Co1 111.78(4) . .
C13 P2 C10 103.18(4) . .
C13 P2 C16 101.25(4) . .
C10 P2 C16 112.42(5) . .
C13 P2 Co2 114.46(4) . .
C10 P2 Co2 113.36(3) . .
C16 P2 Co2 111.34(3) . .
C22 P3 C19 103.43(5) . .
C22 P3 C25 102.58(5) . .
C19 P3 C25 111.38(5) . .
C22 P3 Co3 112.19(3) . .
C19 P3 Co3 113.06(3) . .
C25 P3 Co3 113.29(4) . .
C31 P4 C34 106.41(3) . .
C31 P4 C28 104.13(3) . .
C34 P4 C28 105.16(4) . .
C31 P4 Co6 113.98(2) . .
C34 P4 Co6 113.69(3) . .
C28 P4 Co6 112.60(2) . .
C40 P5 C43 106.25(4) . .
C40 P5 C37 104.66(3) . .
C43 P5 C37 105.78(3) . .
C40 P5 Co7 115.27(3) . .
C43 P5 Co7 111.75(2) . .
C37 P5 Co7 112.39(2) . .
C52 P6 C49 103.51(4) . .
C52 P6 C46 102.60(4) . .
C49 P6 C46 109.52(4) . .
C52 P6 Co8 115.81(3) . .
C49 P6 Co8 112.20(3) . .
C46 P6 Co8 112.42(3) . .
C1 C2 C1' 71.21(7) . .
C4 C5 C1' 64.48(7) . .
C7' C8 C7 70.52(8) . .
C3 C1 C2 117.77(9) . .
C3 C1 P1 112.22(8) . .
C2 C1 P1 104.53(8) . .
C5 C4 C6 107.59(9) . .
C5 C4 P1 110.18(8) . .
C6 C4 P1 114.53(10) . .
C8 C7 C9 129.58(10) . .
C8 C7 P1 103.86(7) . .
C9 C7 P1 106.19(8) . .
C2 C1' C5 124.36(9) . .
C2 C1' P1 105.91(6) . .
C5 C1' P1 106.76(6) . .
C9 C4' C6' 108.34(10) . .
C9 C4' P1 110.44(7) . .
C6' C4' P1 115.00(8) . .
C3' C7' C8 110.77(9) . .
C3' C7' P1 116.10(9) . .
C8 C7' P1 106.76(7) . .
C4' C9 C7 67.25(8) . .
C12 C10 C11 116.41(9) . .
C12 C10 P2 112.15(10) . .
C11 C10 P2 110.55(8) . .
C14 C13 C15 107.39(9) . .
C14 C13 P2 111.20(6) . .
C15 C13 P2 106.99(7) . .
C17 C16 C18 119.93(11) . .
C17 C16 P2 119.77(9) . .
C18 C16 P2 115.67(8) . .
C21 C19 C20 103.68(9) . .
C21 C19 P3 111.98(7) . .
C20 C19 P3 113.87(8) . .
C24 C22 C23 105.88(9) . .
C24 C22 P3 111.29(7) . .
C23 C22 P3 115.90(7) . .
C27 C25 C26 112.44(13) . .
C27 C25 P3 120.87(8) . .
C26 C25 P3 114.75(10) . .
C30 C28 C29 109.20(7) . .
C30 C28 P4 111.56(6) . .
C29 C28 P4 117.30(6) . .
C32 C31 C33 110.44(6) . .
C32 C31 P4 109.93(5) . .
C33 C31 P4 111.30(5) . .
C36 C34 C35 111.28(7) . .
C36 C34 P4 113.51(5) . .
C35 C34 P4 114.78(6) . .
C38 C37 C39 110.11(6) . .
C38 C37 P5 117.13(6) . .
C39 C37 P5 112.06(5) . .
C42 C40 C41 110.38(6) . .
C42 C40 P5 109.90(5) . .
C41 C40 P5 110.16(5) . .
C45 C43 C44 110.47(7) . .
C45 C43 P5 114.65(5) . .
C44 C43 P5 115.46(6) . .
C47 C46 C48 110.12(8) . .
C47 C46 P6 111.94(6) . .
C48 C46 P6 117.20(6) . .
C51 C49 C50 111.17(8) . .
C51 C49 P6 113.78(6) . .
C50 C49 P6 116.18(5) . .
C53 C52 C54 113.96(7) . .
C53 C52 P6 109.67(5) . .
C54 C52 P6 109.73(5) . .
F2 B1 F3 112.86(7) . .
F2 B1 F4 109.18(7) . .
F3 B1 F4 107.17(7) . .
F2 B1 F1 108.84(7) . .
F3 B1 F1 110.66(7) . .
F4 B1 F1 108.01(7) . .
S2A Co1A S3A 150.572(9) . .
S2A Co1A P1A 100.456(9) . .
S3A Co1A P1A 99.607(9) . .
S2A Co1A S1A 96.077(7) . .
S3A Co1A S1A 96.800(8) . .
P1A Co1A S1A 110.505(9) . .
S2A Co1A Co3A 116.522(7) . .
S3A Co1A Co3A 54.215(6) . .
P1A Co1A Co3A 139.957(8) . .
S1A Co1A Co3A 53.471(6) . .
S2A Co1A Co2A 54.030(5) . .
S3A Co1A Co2A 116.558(7) . .
P1A Co1A Co2A 140.768(8) . .
S1A Co1A Co2A 53.263(6) . .
Co3A Co1A Co2A 64.546(5) . .
S2A Co1A Co5A 101.817(7) . .
S3A Co1A Co5A 48.807(6) . .
P1A Co1A Co5A 130.339(7) . .
S1A Co1A Co5A 110.511(7) . .
Co3A Co1A Co5A 58.477(4) . .
Co2A Co1A Co5A 87.151(5) . .
S2A Co1A Co4A 48.866(6) . .
S3A Co1A Co4A 101.762(7) . .
P1A Co1A Co4A 130.959(7) . .
S1A Co1A Co4A 110.073(7) . .
Co3A Co1A Co4A 87.198(5) . .
Co2A Co1A Co4A 58.126(4) . .
Co5A Co1A Co4A 52.960(4) . .
S1A Co2A S2A 101.735(9) . .
S1A Co2A S4A 105.058(9) . .
S2A Co2A S4A 105.475(8) . .
S1A Co2A P2A 118.358(9) . .
S2A Co2A P2A 105.933(8) . .
S4A Co2A P2A 118.334(8) . .
S1A Co2A Co1A 57.999(6) . .
S2A Co2A Co1A 56.306(6) . .
S4A Co2A Co1A 83.918(6) . .
P2A Co2A Co1A 156.084(7) . .
S1A Co2A Co4A 124.593(7) . .
S2A Co2A Co4A 53.424(6) . .
S4A Co2A Co4A 53.985(6) . .
P2A Co2A Co4A 116.185(7) . .
Co1A Co2A Co4A 68.344(4) . .
S1A Co2A Co3A 51.802(6) . .
S2A Co2A Co3A 112.050(7) . .
S4A Co2A Co3A 53.262(6) . .
P2A Co2A Co3A 141.947(7) . .
Co1A Co2A Co3A 57.646(4) . .
Co4A Co2A Co3A 89.132(4) . .
S1A Co3A S3A 102.227(9) . .
S1A Co3A S4A 104.954(8) . .
S3A Co3A S4A 105.082(8) . .
S1A Co3A P3A 117.036(9) . .
S3A Co3A P3A 105.262(8) . .
S4A Co3A P3A 120.205(9) . .
S1A Co3A Co1A 58.019(6) . .
S3A Co3A Co1A 56.349(6) . .
S4A Co3A Co1A 84.067(6) . .
P3A Co3A Co1A 154.279(8) . .
S1A Co3A Co5A 124.236(7) . .
S3A Co3A Co5A 53.072(6) . .
S4A Co3A Co5A 53.773(6) . .
P3A Co3A Co5A 117.646(7) . .
Co1A Co3A Co5A 68.099(4) . .
S1A Co3A Co2A 51.622(6) . .
S3A Co3A Co2A 112.116(6) . .
S4A Co3A Co2A 53.337(6) . .
P3A Co3A Co2A 142.424(7) . .
Co1A Co3A Co2A 57.808(4) . .
Co5A Co3A Co2A 88.844(4) . .
S2A Co4A S6A 133.432(8) . .
S2A Co4A S5A 105.607(8) . .
S6A Co4A S5A 104.676(8) . .
S2A Co4A S4A 103.808(8) . .
S6A Co4A S4A 98.207(8) . .
S5A Co4A S4A 109.696(7) . .
S2A Co4A Co5A 112.827(7) . .
S6A Co4A Co5A 113.442(6) . .
S5A Co4A Co5A 54.966(5) . .
S4A Co4A Co5A 54.867(5) . .
S2A Co4A Co6A 132.077(7) . .
S6A Co4A Co6A 52.133(5) . .
S5A Co4A Co6A 54.044(5) . .
S4A Co4A Co6A 123.463(6) . .
Co5A Co4A Co6A 90.648(4) . .
S2A Co4A Co2A 51.994(6) . .
S6A Co4A Co2A 122.043(6) . .
S5A Co4A Co2A 131.105(6) . .
S4A Co4A Co2A 53.689(5) . .
Co5A Co4A Co2A 91.063(4) . .
Co6A Co4A Co2A 174.034(5) . .
S2A Co4A Co8A 172.814(6) . .
S6A Co4A Co8A 50.757(6) . .
S5A Co4A Co8A 76.744(7) . .
S4A Co4A Co8A 69.065(6) . .
Co5A Co4A Co8A 62.690(4) . .
Co6A Co4A Co8A 54.841(5) . .
Co2A Co4A Co8A 121.309(5) . .
S2A Co4A Co1A 49.438(6) . .
S6A Co4A Co1A 173.330(6) . .
S5A Co4A Co1A 78.546(7) . .
S4A Co4A Co1A 75.151(6) . .
Co5A Co4A Co1A 63.399(4) . .
Co6A Co4A Co1A 132.114(5) . .
Co2A Co4A Co1A 53.530(4) . .
Co8A Co4A Co1A 125.639(5) . .
S3A Co5A S7A 131.888(8) . .
S3A Co5A S5A 106.106(8) . .
S7A Co5A S5A 105.008(8) . .
S3A Co5A S4A 103.803(8) . .
S7A Co5A S4A 99.275(8) . .
S5A Co5A S4A 109.418(7) . .
S3A Co5A Co4A 113.213(7) . .
S7A Co5A Co4A 114.646(6) . .
S5A Co5A Co4A 54.571(6) . .
S4A Co5A Co4A 54.984(5) . .
S3A Co5A Co7A 131.894(7) . .
S7A Co5A Co7A 52.485(6) . .
S5A Co5A Co7A 53.828(6) . .
S4A Co5A Co7A 123.661(6) . .
Co4A Co5A Co7A 90.438(4) . .
S3A Co5A Co3A 52.011(6) . .
S7A Co5A Co3A 122.179(7) . .
S5A Co5A Co3A 130.835(7) . .
S4A Co5A Co3A 53.514(5) . .
Co4A Co5A Co3A 90.962(4) . .
Co7A Co5A Co3A 174.444(5) . .
S3A Co5A Co8A 173.254(6) . .
S7A Co5A Co8A 51.269(6) . .
S5A Co5A Co8A 76.967(6) . .
S4A Co5A Co8A 69.452(6) . .
Co4A Co5A Co8A 63.393(4) . .
Co7A Co5A Co8A 54.789(5) . .
Co3A Co5A Co8A 121.411(5) . .
S3A Co5A Co1A 49.579(6) . .
S7A Co5A Co1A 174.396(6) . .
S5A Co5A Co1A 78.517(7) . .
S4A Co5A Co1A 75.324(7) . .
Co4A Co5A Co1A 63.641(4) . .
Co7A Co5A Co1A 131.776(5) . .
Co3A Co5A Co1A 53.424(4) . .
Co8A Co5A Co1A 126.574(5) . .
S8A Co6A S6A 101.146(8) . .
S8A Co6A S5A 105.745(8) . .
S6A Co6A S5A 106.773(8) . .
S8A Co6A P4A 115.731(8) . .
S6A Co6A P4A 105.332(7) . .
S5A Co6A P4A 120.125(8) . .
S8A Co6A Co8A 58.212(5) . .
S6A Co6A Co8A 56.697(6) . .
S5A Co6A Co8A 84.064(6) . .
P4A Co6A Co8A 154.715(7) . .
S8A Co6A Co4A 123.932(6) . .
S6A Co6A Co4A 54.271(6) . .
S5A Co6A Co4A 54.063(6) . .
P4A Co6A Co4A 119.154(6) . .
Co8A Co6A Co4A 67.325(4) . .
S8A Co6A Co7A 52.074(6) . .
S6A Co6A Co7A 113.519(6) . .
S5A Co6A Co7A 53.671(6) . .
P4A Co6A Co7A 140.732(6) . .
Co8A Co6A Co7A 58.330(4) . .
Co4A Co6A Co7A 89.245(4) . .
S8A Co7A S7A 101.452(8) . .
S8A Co7A S5A 106.219(8) . .
S7A Co7A S5A 107.347(8) . .
S8A Co7A P5A 113.905(8) . .
S7A Co7A P5A 112.996(8) . .
S5A Co7A P5A 113.915(8) . .
S8A Co7A Co8A 58.510(6) . .
S7A Co7A Co8A 57.045(6) . .
S5A Co7A Co8A 84.535(6) . .
P5A Co7A Co8A 161.516(7) . .
S8A Co7A Co5A 124.102(6) . .
S7A Co7A Co5A 54.209(6) . .
S5A Co7A Co5A 54.501(6) . .
P5A Co7A Co5A 121.870(7) . .
Co8A Co7A Co5A 67.119(4) . .
S8A Co7A Co6A 52.284(6) . .
S7A Co7A Co6A 114.426(6) . .
S5A Co7A Co6A 53.935(6) . .
P5A Co7A Co6A 132.415(6) . .
Co8A Co7A Co6A 58.833(3) . .
Co5A Co7A Co6A 89.666(4) . .
S6A Co8A S7A 153.534(9) . .
S6A Co8A P6A 100.913(7) . .
S7A Co8A P6A 101.135(7) . .
S6A Co8A S8A 93.899(7) . .
S7A Co8A S8A 94.062(7) . .
P6A Co8A S8A 105.693(8) . .
S6A Co8A Co7A 114.544(6) . .
S7A Co8A Co7A 53.616(5) . .
P6A Co8A Co7A 138.105(7) . .
S8A Co8A Co7A 52.578(5) . .
S6A Co8A Co6A 53.231(5) . .
S7A Co8A Co6A 114.997(6) . .
P6A Co8A Co6A 137.539(7) . .
S8A Co8A Co6A 52.551(5) . .
Co7A Co8A Co6A 62.836(5) . .
S6A Co8A Co5A 103.669(7) . .
S7A Co8A Co5A 49.942(6) . .
P6A Co8A Co5A 135.004(6) . .
S8A Co8A Co5A 109.526(7) . .
Co7A Co8A Co5A 58.092(4) . .
Co6A Co8A Co5A 86.899(5) . .
S6A Co8A Co4A 49.757(5) . .
S7A Co8A Co4A 103.845(7) . .
P6A Co8A Co4A 134.969(6) . .
S8A Co8A Co4A 109.183(6) . .
Co7A Co8A Co4A 86.469(5) . .
Co6A Co8A Co4A 57.834(4) . .
Co5A Co8A Co4A 53.917(4) . .
Co2A S1A Co3A 76.576(8) . .
Co2A S1A Co1A 68.738(7) . .
Co3A S1A Co1A 68.510(7) . .
Co2A S2A Co4A 74.583(7) . .
Co2A S2A Co1A 69.663(7) . .
Co4A S2A Co1A 81.696(7) . .
Co3A S3A Co5A 74.917(7) . .
Co3A S3A Co1A 69.436(6) . .
Co5A S3A Co1A 81.614(7) . .
Co3A S4A Co2A 73.401(8) . .
Co3A S4A Co5A 72.713(6) . .
Co2A S4A Co5A 112.679(9) . .
Co3A S4A Co4A 112.791(9) . .
Co2A S4A Co4A 72.326(7) . .
Co5A S4A Co4A 70.150(7) . .
Co7A S5A Co6A 72.394(7) . .
Co7A S5A Co4A 111.751(9) . .
Co6A S5A Co4A 71.892(7) . .
Co7A S5A Co5A 71.671(7) . .
Co6A S5A Co5A 111.524(9) . .
Co4A S5A Co5A 70.464(6) . .
Co6A S6A Co4A 73.596(7) . .
Co6A S6A Co8A 70.072(6) . .
Co4A S6A Co8A 79.486(7) . .
Co7A S7A Co5A 73.306(7) . .
Co7A S7A Co8A 69.339(6) . .
Co5A S7A Co8A 78.788(7) . .
Co7A S8A Co6A 75.642(8) . .
Co7A S8A Co8A 68.913(6) . .
Co6A S8A Co8A 69.237(6) . .
C4A P1A C1A' 126.90(6) . .
C4A P1A C7A 106.75(5) . .
C1A' P1A C7A 53.46(7) . .
C4A P1A C4A' 48.50(5) . .
C1A' P1A C4A' 106.23(6) . .
C7A P1A C4A' 134.36(7) . .
C4A P1A C1A 110.12(5) . .
C1A' P1A C1A 48.43(6) . .
C7A P1A C1A 101.20(5) . .
C4A' P1A C1A 66.19(5) . .
C4A P1A C7A' 56.22(5) . .
C1A' P1A C7A' 105.22(8) . .
C7A P1A C7A' 56.84(6) . .
C4A' P1A C7A' 103.01(5) . .
C1A P1A C7A' 139.11(5) . .
C4A P1A Co1A 114.27(4) . .
C1A' P1A Co1A 118.83(4) . .
C7A P1A Co1A 111.56(4) . .
C4A' P1A Co1A 113.78(6) . .
C1A P1A Co1A 112.05(3) . .
C7A' P1A Co1A 108.33(4) . .
C10A P2A C16A 107.12(4) . .
C10A P2A C13A 106.58(4) . .
C16A P2A C13A 104.12(4) . .
C10A P2A Co2A 112.48(3) . .
C16A P2A Co2A 114.80(3) . .
C13A P2A Co2A 111.10(3) . .
C19A P3A C22A 105.46(4) . .
C19A P3A C25A 105.60(4) . .
C22A P3A C25A 105.08(4) . .
C19A P3A Co3A 113.82(3) . .
C22A P3A Co3A 114.00(3) . .
C25A P3A Co3A 112.09(3) . .
C28A P4A C34A 103.26(3) . .
C28A P4A C31A 110.27(4) . .
C34A P4A C31A 102.67(3) . .
C28A P4A Co6A 111.42(2) . .
C34A P4A Co6A 112.22(2) . .
C31A P4A Co6A 115.96(2) . .
C43A P5A C37A 103.74(4) . .
C43A P5A C40A 107.65(4) . .
C37A P5A C40A 105.42(4) . .
C43A P5A Co7A 113.46(3) . .
C37A P5A Co7A 113.76(2) . .
C40A P5A Co7A 112.11(3) . .
C49C P6A C52A 128.32(15) . .
C49C P6A C46A 53.19(13) . .
C52A P6A C46A 103.47(4) . .
C49C P6A C49A 61.79(13) . .
C52A P6A C49A 100.97(4) . .
C46A P6A C49A 111.96(4) . .
C49C P6A C52C 108.38(18) . .
C52A P6A C52C 54.23(12) . .
C46A P6A C52C 137.14(14) . .
C49A P6A C52C 51.61(12) . .
C49C P6A C46C 100.61(16) . .
C52A P6A C46C 55.48(11) . .
C46A P6A C46C 52.18(11) . .
C49A P6A C46C 134.82(10) . .
C52C P6A C46C 107.45(17) . .
C49C P6A Co8A 117.05(14) . .
C52A P6A Co8A 114.50(3) . .
C46A P6A Co8A 112.12(3) . .
C49A P6A Co8A 112.98(3) . .
C52C P6A Co8A 110.60(13) . .
C46C P6A Co8A 112.00(9) . .
C1A C2A C1A' 57.91(7) . .
C3A C1A C2A 129.80(10) . .
C3A C1A P1A 112.12(9) . .
C2A C1A P1A 102.19(7) . .
C6A C4A C5A 110.87(8) . .
C6A C4A P1A 114.51(7) . .
C5A C4A P1A 116.25(9) . .
C8A C7A C9A 124.77(9) . .
C8A C7A P1A 105.09(7) . .
C9A C7A P1A 109.25(8) . .
C8A C1A' C2A 142.63(13) . .
C8A C1A' P1A 106.01(11) . .
C2A C1A' P1A 106.86(10) . .
C6A C4A' C3A' 127.02(15) . .
C6A C4A' P1A 107.52(9) . .
C3A' C4A' P1A 102.48(11) . .
C9A C7A' C5A' 116.37(15) . .
C9A C7A' P1A 101.25(10) . .
C5A' C7A' P1A 110.09(13) . .
C4A' C6A C4A 61.08(8) . .
C7A C8A C1A' 62.65(10) . .
C7A' C9A C7A 74.58(10) . .
C11A C10A C12A 113.24(8) . .
C11A C10A P2A 117.32(7) . .
C12A C10A P2A 114.06(7) . .
C14A C13A C15A 109.91(7) . .
C14A C13A P2A 112.46(6) . .
C15A C13A P2A 117.12(6) . .
C18A C16A C17A 111.05(8) . .
C18A C16A P2A 110.11(6) . .
C17A C16A P2A 111.07(6) . .
C20A C19A C21A 109.88(9) . .
C20A C19A P3A 114.24(6) . .
C21A C19A P3A 117.34(8) . .
C24A C22A C23A 111.66(8) . .
C24A C22A P3A 110.19(7) . .
C23A C22A P3A 108.79(7) . .
C26A C25A C27A 109.67(7) . .
C26A C25A P3A 111.74(7) . .
C27A C25A P3A 115.18(7) . .
C29A C28A C30A 110.70(7) . .
C29A C28A P4A 118.71(6) . .
C30A C28A P4A 113.25(5) . .
C32A C31A C33A 110.49(7) . .
C32A C31A P4A 113.90(5) . .
C33A C31A P4A 116.33(5) . .
C36A C34A C35A 110.14(7) . .
C36A C34A P4A 110.56(5) . .
C35A C34A P4A 112.50(5) . .
C39A C37A C38A 112.12(7) . .
C39A C37A P5A 110.41(5) . .
C38A C37A P5A 111.27(6) . .
C41A C40A C42A 121.30(9) . .
C41A C40A P5A 121.38(8) . .
C42A C40A P5A 117.31(7) . .
C45A C43A C44A 110.94(7) . .
C45A C43A P5A 113.79(7) . .
C44A C43A P5A 116.80(6) . .
C46A C47A C49C 61.37(15) . .
C49A C50A C49C 62.21(13) . .
C48A C46A C47A 109.60(7) . .
C48A C46A P6A 115.91(6) . .
C47A C46A P6A 110.68(6) . .
C51A C49A C50A 108.50(7) . .
C51A C49A P6A 114.72(6) . .
C50A C49A P6A 111.95(6) . .
C53A C52A C54A 115.12(6) . .
C53A C52A P6A 110.28(6) . .
C54A C52A P6A 110.69(6) . .
C48C C46C C54A 115.6(3) . .
C48C C46C P6A 114.5(2) . .
C54A C46C P6A 104.40(16) . .
C47A C49C P6A 110.0(2) . .
C47A C49C C50A 127.2(3) . .
P6A C49C C50A 96.30(18) . .
C53A C52C C51C 111.1(3) . .
C53A C52C P6A 105.46(19) . .
C51C C52C P6A 109.5(2) . .
C52A C53A C52C 65.36(13) . .
C46C C54A C52A 69.06(12) . .
F2A B1A F3A 108.51(13) . .
F2A B1A F4A 115.75(11) . .
F3A B1A F4A 109.87(11) . .
F2A B1A F1A 107.44(12) . .
F3A B1A F1A 101.61(12) . .
F4A B1A F1A 112.65(13) . .
S1B Co1B S2B 102.440(8) . .
S1B Co1B S3B 104.504(8) . .
S2B Co1B S3B 106.058(8) . .
S1B Co1B P1B 117.734(8) . .
S2B Co1B P1B 107.246(7) . .
S3B Co1B P1B 117.335(8) . .
S1B Co1B Co3B 58.617(7) . .
S2B Co1B Co3B 56.707(6) . .
S3B Co1B Co3B 83.562(6) . .
P1B Co1B Co3B 157.874(6) . .
S1B Co1B Co4B 124.311(7) . .
S2B Co1B Co4B 53.721(6) . .
S3B Co1B Co4B 54.068(5) . .
P1B Co1B Co4B 117.454(7) . .
Co3B Co1B Co4B 67.573(4) . .
S1B Co1B Co2B 51.465(6) . .
S2B Co1B Co2B 112.786(6) . .
S3B Co1B Co2B 53.049(6) . .
P1B Co1B Co2B 139.908(6) . .
Co3B Co1B Co2B 57.805(4) . .
Co4B Co1B Co2B 88.895(4) . .
S1B Co2B S4B 102.224(8) . .
S1B Co2B S3B 104.687(8) . .
S4B Co2B S3B 105.539(9) . .
S1B Co2B P2B 117.313(8) . .
S4B Co2B P2B 106.264(8) . .
S3B Co2B P2B 118.990(8) . .
S1B Co2B Co3B 58.574(7) . .
S4B Co2B Co3B 56.345(6) . .
S3B Co2B Co3B 83.513(7) . .
P2B Co2B Co3B 156.101(7) . .
S1B Co2B Co4B 124.683(7) . 2_657
S4B Co2B Co4B 53.547(6) . 2_657
S3B Co2B Co4B 53.909(6) . 2_657
P2B Co2B Co4B 117.232(6) . 2_657
Co3B Co2B Co4B 67.955(5) . 2_657
S1B Co2B Co1B 51.562(7) . .
S4B Co2B Co1B 112.205(6) . .
S3B Co2B Co1B 53.135(5) . .
P2B Co2B Co1B 141.400(6) . .
Co3B Co2B Co1B 57.651(4) . .
Co4B Co2B Co1B 89.039(4) 2_657 .
S4B Co3B S2B 152.130(8) . .
S4B Co3B P3B 99.146(7) . .
S2B Co3B P3B 100.761(7) . .
S4B Co3B S1B 95.689(7) . .
S2B Co3B S1B 95.802(7) . .
P3B Co3B S1B 109.564(9) . .
S4B Co3B Co1B 116.559(6) . .
S2B Co3B Co1B 54.054(5) . .
P3B Co3B Co1B 140.308(7) . .
S1B Co3B Co1B 53.013(6) . .
S4B Co3B Co2B 53.942(5) . .
S2B Co3B Co2B 116.755(7) . .
P3B Co3B Co2B 138.736(7) . .
S1B Co3B Co2B 52.876(6) . .
Co1B Co3B Co2B 64.544(5) . .
S4B Co3B Co4B 102.616(6) . .
S2B Co3B Co4B 49.534(5) . .
P3B Co3B Co4B 132.188(6) . .
S1B Co3B Co4B 109.954(7) . .
Co1B Co3B Co4B 58.354(4) . .
Co2B Co3B Co4B 87.437(6) . .
S4B Co3B Co4B 49.108(6) . 2_657
S2B Co3B Co4B 103.048(6) . 2_657
P3B Co3B Co4B 131.215(6) . 2_657
S1B Co3B Co4B 109.591(7) . 2_657
Co1B Co3B Co4B 87.301(5) . 2_657
Co2B Co3B Co4B 58.084(5) . 2_657
Co4B Co3B Co4B 53.514(4) . 2_657
S4B Co4B S2B 133.181(8) 2_657 .
S4B Co4B S3B 104.052(9) 2_657 2_657
S2B Co4B S3B 102.820(8) . 2_657
S4B Co4B S3B 101.787(8) 2_657 .
S2B Co4B S3B 104.383(8) . .
S3B Co4B S3B 109.477(7) 2_657 .
S4B Co4B Co4B 112.781(7) 2_657 2_657
S2B Co4B Co4B 114.035(7) . 2_657
S3B Co4B Co4B 54.855(5) 2_657 2_657
S3B Co4B Co4B 54.623(6) . 2_657
S4B Co4B Co1B 126.500(7) 2_657 .
S2B Co4B Co1B 52.322(5) . .
S3B Co4B Co1B 128.007(7) 2_657 .
S3B Co4B Co1B 53.740(5) . .
Co4B Co4B Co1B 91.118(5) 2_657 .
S4B Co4B Co2B 52.203(6) 2_657 2_657
S2B Co4B Co2B 126.910(6) . 2_657
S3B Co4B Co2B 53.714(6) 2_657 2_657
S3B Co4B Co2B 127.528(6) . 2_657
Co4B Co4B Co2B 90.948(5) 2_657 2_657
Co1B Co4B Co2B 177.908(5) . 2_657
S4B Co4B Co3B 176.268(6) 2_657 .
S2B Co4B Co3B 50.461(6) . .
S3B Co4B Co3B 74.678(6) 2_657 .
S3B Co4B Co3B 75.548(7) . .
Co4B Co4B Co3B 63.575(5) 2_657 .
Co1B Co4B Co3B 54.072(4) . .
Co2B Co4B Co3B 127.353(5) 2_657 .
S4B Co4B Co3B 49.876(6) 2_657 2_657
S2B Co4B Co3B 176.932(7) . 2_657
S3B Co4B Co3B 75.276(6) 2_657 2_657
S3B Co4B Co3B 74.239(6) . 2_657
Co4B Co4B Co3B 62.912(5) 2_657 2_657
Co1B Co4B Co3B 126.935(5) . 2_657
Co2B Co4B Co3B 53.957(3) 2_657 2_657
Co3B Co4B Co3B 126.487(4) . 2_657
S8B Co5B S6B 102.207(8) 2_767 .
S8B Co5B S5B 104.212(8) 2_767 .
S6B Co5B S5B 105.518(8) . .
S8B Co5B P4B 119.809(8) 2_767 .
S6B Co5B P4B 104.302(7) . .
S5B Co5B P4B 118.723(9) . .
S8B Co5B Co7B 58.013(6) 2_767 2_767
S6B Co5B Co7B 56.595(6) . 2_767
S5B Co5B Co7B 83.476(6) . 2_767
P4B Co5B Co7B 155.499(7) . 2_767
S8B Co5B Co6B 124.553(6) 2_767 .
S6B Co5B Co6B 53.537(6) . .
S5B Co5B Co6B 53.993(5) . .
P4B Co5B Co6B 114.717(7) . .
Co7B Co5B Co6B 68.422(4) 2_767 .
S8B Co5B Co8B 51.253(5) 2_767 2_767
S6B Co5B Co8B 112.294(6) . 2_767
S5B Co5B Co8B 52.965(6) . 2_767
P4B Co5B Co8B 143.368(7) . 2_767
Co7B Co5B Co8B 57.565(4) 2_767 2_767
Co6B Co5B Co8B 89.238(4) . 2_767
S6B Co6B S7B 133.285(7) . .
S6B Co6B S5B 103.847(8) . .
S7B Co6B S5B 103.030(8) . .
S6B Co6B S5B 101.940(8) . 2_767
S7B Co6B S5B 104.135(8) . 2_767
S5B Co6B S5B 109.435(6) . 2_767
S6B Co6B Co6B 112.719(7) . 2_767
S7B Co6B Co6B 113.992(7) . 2_767
S5B Co6B Co6B 54.757(5) . 2_767
S5B Co6B Co6B 54.678(6) 2_767 2_767
S6B Co6B Co5B 52.241(5) . .
S7B Co6B Co5B 126.835(6) . .
S5B Co6B Co5B 53.557(5) . .
S5B Co6B Co5B 127.827(6) 2_767 .
Co6B Co6B Co5B 90.983(5) 2_767 .
S6B Co6B Co8B 126.218(6) . .
S7B Co6B Co8B 52.295(5) . .
S5B Co6B Co8B 128.481(7) . .
S5B Co6B Co8B 53.647(5) 2_767 .
Co6B Co6B Co8B 91.436(5) 2_767 .
Co5B Co6B Co8B 177.546(4) . .
S6B Co6B Co7B 176.266(6) . .
S7B Co6B Co7B 50.237(6) . .
S5B Co6B Co7B 75.308(6) . .
S5B Co6B Co7B 75.098(6) 2_767 .
Co6B Co6B Co7B 63.761(4) 2_767 .
Co5B Co6B Co7B 127.777(5) . .
Co8B Co6B Co7B 53.914(4) . .
S6B Co6B Co7B 49.783(5) . 2_767
S7B Co6B Co7B 176.858(6) . 2_767
S5B Co6B Co7B 74.699(6) . 2_767
S5B Co6B Co7B 74.850(6) 2_767 2_767
Co6B Co6B Co7B 62.954(5) 2_767 2_767
Co5B Co6B Co7B 53.634(4) . 2_767
Co8B Co6B Co7B 127.390(5) . 2_767
Co7B Co6B Co7B 126.715(5) . 2_767
S6B Co7B S7B 151.361(8) 2_767 .
S6B Co7B P6B 99.453(7) 2_767 .
S7B Co7B P6B 100.677(7) . .
S6B Co7B S8B 96.343(7) 2_767 .
S7B Co7B S8B 96.351(7) . .
P6B Co7B S8B 108.488(9) . .
S6B Co7B Co5B 54.027(5) 2_767 2_767
S7B Co7B Co5B 117.152(6) . 2_767
P6B Co7B Co5B 138.353(7) . 2_767
S8B Co7B Co5B 53.338(5) . 2_767
S6B Co7B Co8B 117.064(6) 2_767 .
S7B Co7B Co8B 54.167(5) . .
P6B Co7B Co8B 139.390(7) . .
S8B Co7B Co8B 53.203(5) . .
Co5B Co7B Co8B 65.061(5) 2_767 .
S6B Co7B Co6B 102.126(6) 2_767 .
S7B Co7B Co6B 49.303(6) . .
P6B Co7B Co6B 132.779(6) . .
S8B Co7B Co6B 110.186(7) . .
Co5B Co7B Co6B 87.381(6) 2_767 .
Co8B Co7B Co6B 58.456(5) . .
S6B Co7B Co6B 48.858(5) 2_767 2_767
S7B Co7B Co6B 102.581(6) . 2_767
P6B Co7B Co6B 132.025(6) . 2_767
S8B Co7B Co6B 109.869(7) . 2_767
Co5B Co7B Co6B 57.941(5) 2_767 2_767
Co8B Co7B Co6B 87.493(5) . 2_767
Co6B Co7B Co6B 53.283(5) . 2_767
S8B Co8B S7B 102.112(8) . .
S8B Co8B S5B 103.930(8) . 2_767
S7B Co8B S5B 105.365(7) . 2_767
S8B Co8B P5B 116.006(9) . .
S7B Co8B P5B 109.243(8) . .
S5B Co8B P5B 118.500(8) 2_767 .
S8B Co8B Co7B 57.944(6) . .
S7B Co8B Co7B 56.544(6) . .
S5B Co8B Co7B 83.144(6) 2_767 .
P5B Co8B Co7B 157.856(7) . .
S8B Co8B Co6B 123.653(7) . .
S7B Co8B Co6B 53.420(5) . .
S5B Co8B Co6B 53.795(5) 2_767 .
P5B Co8B Co6B 119.923(7) . .
Co7B Co8B Co6B 67.629(4) . .
S8B Co8B Co5B 51.329(6) . 2_767
S7B Co8B Co5B 112.017(6) . 2_767
S5B Co8B Co5B 52.607(5) 2_767 2_767
P5B Co8B Co5B 138.581(7) . 2_767
Co7B Co8B Co5B 57.373(4) . 2_767
Co6B Co8B Co5B 88.341(4) . 2_767
Co2B S1B Co1B 76.973(8) . .
Co2B S1B Co3B 68.550(7) . .
Co1B S1B Co3B 68.370(8) . .
Co1B S2B Co4B 73.957(7) . .
Co1B S2B Co3B 69.239(6) . .
Co4B S2B Co3B 80.004(7) . .
Co2B S3B Co1B 73.816(8) . .
Co2B S3B Co4B 72.375(7) . 2_657
Co1B S3B Co4B 113.090(8) . 2_657
Co2B S3B Co4B 112.703(9) . .
Co1B S3B Co4B 72.193(7) . .
Co4B S3B Co4B 70.524(7) 2_657 .
Co2B S4B Co4B 74.247(8) . 2_657
Co2B S4B Co3B 69.713(6) . .
Co4B S4B Co3B 81.013(7) 2_657 .
Co5B S5B Co8B 74.425(7) . 2_767
Co5B S5B Co6B 72.450(6) . .
Co8B S5B Co6B 113.812(9) 2_767 .
Co5B S5B Co6B 113.093(9) . 2_767
Co8B S5B Co6B 72.560(7) 2_767 2_767
Co6B S5B Co6B 70.563(7) . 2_767
Co5B S6B Co6B 74.221(7) . .
Co5B S6B Co7B 69.378(6) . 2_767
Co6B S6B Co7B 81.361(7) . 2_767
Co8B S7B Co6B 74.285(7) . .
Co8B S7B Co7B 69.289(6) . .
Co6B S7B Co7B 80.459(7) . .
Co8B S8B Co5B 77.414(8) . 2_767
Co8B S8B Co7B 68.853(7) . .
Co5B S8B Co7B 68.649(8) 2_767 .
C1B P1B C7B 107.21(3) . .
C1B P1B C4B 103.81(4) . .
C7B P1B C4B 105.30(4) . .
C1B P1B Co1B 113.67(2) . .
C7B P1B Co1B 113.93(3) . .
C4B P1B Co1B 112.08(2) . .
C10B P2B C16B 102.22(4) . .
C10B P2B C13B 103.77(4) . .
C16B P2B C13B 110.84(4) . .
C10B P2B Co2B 115.07(2) . .
C16B P2B Co2B 111.28(3) . .
C13B P2B Co2B 112.96(3) . .
C22B P3B C26B 102.22(4) . .
C22B P3B C19B 103.59(4) . .
C26B P3B C19B 109.75(3) . .
C22B P3B Co3B 112.64(3) . .
C26B P3B Co3B 113.70(3) . .
C19B P3B Co3B 113.88(3) . .
C32B P4B C35B 105.10(4) . .
C32B P4B C28B 106.71(4) . .
C35B P4B C28B 104.33(3) . .
C32B P4B Co5B 114.71(3) . .
C35B P4B Co5B 112.96(2) . .
C28B P4B Co5B 112.19(3) . .
C43B P5B C40B 105.43(4) . .
C43B P5B C37B 108.10(5) . .
C40B P5B C37B 102.53(4) . .
C43B P5B Co8B 112.19(3) . .
C40B P5B Co8B 114.40(2) . .
C37B P5B Co8B 113.41(3) . .
C52D P6B C46B 59.87(11) . .
C52D P6B C49B 137.41(12) . .
C46B P6B C49B 102.83(4) . .
C52D P6B C52B 48.19(12) . .
C46B P6B C52B 102.75(4) . .
C49B P6B C52B 110.64(4) . .
C52D P6B C49D 105.96(15) . .
C46B P6B C49D 130.72(10) . .
C49B P6B C49D 53.43(10) . .
C52B P6B C49D 61.03(10) . .
C52D P6B C46D 111.49(15) . .
C46B P6B C46D 53.21(11) . .
C49B P6B C46D 55.57(13) . .
C52B P6B C46D 138.05(12) . .
C49D P6B C46D 105.93(16) . .
C52D P6B Co7B 110.08(12) . .
C46B P6B Co7B 115.79(3) . .
C49B P6B Co7B 112.40(3) . .
C52B P6B Co7B 111.72(3) . .
C49D P6B Co7B 113.34(10) . .
C46D P6B Co7B 109.95(12) . .
C2B C1B C3B 112.04(6) . .
C2B C1B P1B 110.45(5) . .
C3B C1B P1B 109.98(5) . .
C5B C4B C6B 109.40(6) . .
C5B C4B P1B 112.79(6) . .
C6B C4B P1B 116.22(6) . .
C9B C7B C8B 110.09(7) . .
C9B C7B P1B 113.66(5) . .
C8B C7B P1B 115.22(6) . .
C11B C10B C12B 110.47(7) . .
C11B C10B P2B 111.34(5) . .
C12B C10B P2B 111.08(6) . .
C15B C13B C14B 109.22(6) . .
C15B C13B P2B 113.12(7) . .
C14B C13B P2B 115.67(6) . .
C17B C16B C18B 115.42(9) . .
C17B C16B P2B 121.70(8) . .
C18B C16B P2B 116.74(7) . .
C21B C19B C20B 111.42(7) . .
C21B C19B P3B 113.92(5) . .
C20B C19B P3B 115.26(6) . .
C24B C22B C23B 113.46(7) . .
C24B C22B P3B 110.95(6) . .
C23B C22B P3B 112.19(7) . .
C27B C26B C25B 111.20(6) . .
C27B C26B P3B 112.67(6) . .
C25B C26B P3B 117.32(6) . .
C29B C28B C30B 110.32(7) . .
C29B C28B P4B 113.01(5) . .
C30B C28B P4B 114.95(6) . .
C33B C32B C31B 113.45(7) . .
C33B C32B P4B 109.18(6) . .
C31B C32B P4B 108.91(6) . .
C36B C35B C34B 109.81(6) . .
C36B C35B P4B 112.19(6) . .
C34B C35B P4B 116.85(6) . .
C38B C37B C39B 112.30(9) . .
C38B C37B P5B 118.42(8) . .
C39B C37B P5B 116.28(8) . .
C42B C40B C41B 111.71(7) . .
C42B C40B P5B 111.04(6) . .
C41B C40B P5B 109.69(6) . .
C44B C43B C45B 116.18(11) . .
C44B C43B P5B 127.08(9) . .
C45B C43B P5B 115.89(7) . .
C46B C47B C52D 67.35(12) . .
C46D C48B C46B 69.76(15) . .
C49B C50B C49D 61.88(11) . .
C47B C46B C48B 114.93(7) . .
C47B C46B P6B 108.58(5) . .
C48B C46B P6B 109.40(5) . .
C51B C49B C50B 109.78(8) . .
C51B C49B P6B 114.91(6) . .
C50B C49B P6B 111.13(6) . .
C54B C52B C53B 109.99(8) . .
C54B C52B P6B 116.05(6) . .
C53B C52B P6B 110.94(6) . .
C48B C46D C51D 113.6(3) . .
C48B C46D P6B 107.6(2) . .
C51D C46D P6B 102.7(2) . .
C50B C49D C53B 133.57(19) . .
C50B C49D P6B 101.38(17) . .
C53B C49D P6B 99.94(17) . .
C54D C52D C47B 109.0(2) . .
C54D C52D P6B 115.7(3) . .
C47B C52D P6B 101.54(17) . .
C52B C53B C49D 70.19(12) . .
F2B B1B F3B 118.90(10) . .
F2B B1B F3B' 122.95(10) . .
F3B B1B F3B' 62.05(10) . .
F2B B1B F2B' 63.94(9) . .
F3B B1B F2B' 77.90(9) . .
F3B' B1B F2B' 137.41(11) . .
F2B B1B F4B' 60.59(10) . .
F3B B1B F4B' 146.07(10) . .
F3B' B1B F4B' 89.11(12) . .
F2B' B1B F4B' 121.75(10) . .
F2B B1B F4B 81.26(11) . .
F3B B1B F4B 70.60(10) . .
F3B' B1B F4B 43.15(11) . .
F2B' B1B F4B 111.83(12) . .
F4B' B1B F4B 76.11(11) . .
F2B B1B F1B 117.38(8) . .
F3B B1B F1B 113.16(8) . .
F3B' B1B F1B 110.62(8) . .
F2B' B1B F1B 97.45(8) . .
F4B' B1B F1B 92.73(9) . .
F4B B1B F1B 150.36(12) . .
B1B F2B F4B 51.09(8) . .
B1B F3B F4B 56.11(8) . .
B1B F4B F3B 53.29(9) . .
B1B F4B F2B 47.66(8) . .
F3B F4B F2B 86.37(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S2 2.2387(2) .
Co1 S3 2.2477(2) .
Co1 P1 2.2550(2) .
Co1 S1 2.2859(2) .
Co1 Co2 2.50792(15) .
Co1 Co3 2.50867(16) .
Co1 Co5 2.86237(17) .
Co1 Co4 2.86638(16) .
Co2 S1 2.1395(2) .
Co2 S2 2.1558(2) .
Co2 S4 2.2177(2) .
Co2 P2 2.2373(3) .
Co2 Co4 2.60512(18) .
Co2 Co3 2.64469(16) .
Co3 S1 2.1419(2) .
Co3 S3 2.1548(2) .
Co3 S4 2.2247(2) .
Co3 P3 2.2501(2) .
Co3 Co5 2.6195(2) .
Co4 S6 2.1959(2) .
Co4 S2 2.2096(2) .
Co4 S4 2.23259(19) .
Co4 S5 2.23599(19) .
Co4 Co5 2.58727(15) .
Co4 Co6 2.63653(17) .
Co4 Co8 2.89346(17) .
Co5 S7 2.2072(2) .
Co5 S3 2.2088(2) .
Co5 S4 2.2276(2) .
Co5 S5 2.2360(2) .
Co5 Co7 2.63535(18) .
Co5 Co8 2.92445(17) .
Co6 S8 2.1531(2) .
Co6 S6 2.1691(2) .
Co6 S5 2.2314(2) .
Co6 P4 2.2529(2) .
Co6 Co8 2.49075(17) .
Co6 Co7 2.67676(17) .
Co7 S8 2.1590(2) .
Co7 S7 2.1615(2) .
Co7 S5 2.2256(2) .
Co7 P5 2.2611(2) .
Co7 Co8 2.50372(16) .
Co8 S7 2.2155(2) .
Co8 S6 2.2325(2) .
Co8 P6 2.2415(2) .
Co8 S8 2.2689(2) .
P1 C1' 1.8744(11) .
P1 C7' 1.8925(13) .
P1 C4 1.8931(14) .
P1 C4' 1.9072(13) .
P1 C7 1.9113(16) .
P1 C1 1.9290(13) .
P2 C13 1.8644(9) .
P2 C10 1.8757(11) .
P2 C16 1.8842(11) .
P3 C22 1.8267(10) .
P3 C19 1.8390(9) .
P3 C25 1.8451(13) .
P4 C31 1.8419(7) .
P4 C34 1.8617(8) .
P4 C28 1.8667(9) .
P5 C40 1.8489(7) .
P5 C43 1.8571(9) .
P5 C37 1.8638(8) .
P6 C52 1.8417(8) .
P6 C49 1.8713(8) .
P6 C46 1.8719(9) .
C2 C1 1.5778(13) .
C2 C1' 1.6046(13) .
C5 C4 1.5233(13) .
C5 C1' 1.6212(13) .
C8 C7' 1.5692(13) .
C8 C7 1.6190(13) .
C1 C3 1.5586(17) .
C4 C6 1.5447(17) .
C7 C9 1.6195(13) .
C3' C7' 1.5489(14) .
C4' C9 1.5266(13) .
C4' C6' 1.5450(15) .
C10 C12 1.4720(18) .
C10 C11 1.4877(16) .
C13 C14 1.5135(15) .
C13 C15 1.6861(18) .
C16 C17 1.3259(15) .
C16 C18 1.4774(16) .
C19 C21 1.5015(16) .
C19 C20 1.5589(18) .
C22 C24 1.4430(15) .
C22 C23 1.5182(14) .
C25 C27 1.3301(19) .
C25 C26 1.5190(17) .
C28 C30 1.4902(11) .
C28 C29 1.5357(12) .
C31 C32 1.5277(11) .
C31 C33 1.5384(12) .
C34 C36 1.5231(13) .
C34 C35 1.5507(11) .
C37 C38 1.5259(10) .
C37 C39 1.5309(10) .
C40 C42 1.5242(11) .
C40 C41 1.5323(12) .
C43 C45 1.4943(12) .
C43 C44 1.5052(12) .
C46 C47 1.5383(12) .
C46 C48 1.5417(12) .
C49 C51 1.5027(12) .
C49 C50 1.5432(12) .
C52 C53 1.5520(12) .
C52 C54 1.5782(12) .
B1 F2 1.3566(10) .
B1 F3 1.3637(11) .
B1 F4 1.3927(11) .
B1 F1 1.3951(11) .
Co1A S2A 2.2190(2) .
Co1A S3A 2.2194(2) .
Co1A P1A 2.2442(3) .
Co1A S1A 2.2756(2) .
Co1A Co3A 2.49631(16) .
Co1A Co2A 2.50075(17) .
Co1A Co5A 2.88416(17) .
Co1A Co4A 2.89022(16) .
Co2A S1A 2.1504(2) .
Co2A S2A 2.1585(2) .
Co2A S4A 2.2334(2) .
Co2A P2A 2.2535(2) .
Co2A Co4A 2.64080(17) .
Co2A Co3A 2.66820(18) .
Co3A S1A 2.1558(2) .
Co3A S3A 2.1629(2) .
Co3A S4A 2.2312(2) .
Co3A P3A 2.2454(2) .
Co3A Co5A 2.64977(18) .
Co4A S2A 2.1999(2) .
Co4A S6A 2.2114(2) .
Co4A S5A 2.22611(19) .
Co4A S4A 2.24186(19) .
Co4A Co5A 2.57471(17) .
Co4A Co6A 2.61325(17) .
Co4A Co8A 2.84849(18) .
Co5A S3A 2.1938(2) .
Co5A S7A 2.2088(2) .
Co5A S5A 2.2370(2) .
Co5A S4A 2.23865(19) .
Co5A Co7A 2.60830(19) .
Co5A Co8A 2.83078(17) .
Co6A S8A 2.1429(2) .
Co6A S6A 2.1505(2) .
Co6A S5A 2.2256(2) .
Co6A P4A 2.2587(2) .
Co6A Co8A 2.52388(15) .
Co6A Co7A 2.62428(17) .
Co7A S8A 2.13678(19) .
Co7A S7A 2.1599(2) .
Co7A S5A 2.2181(2) .
Co7A P5A 2.2399(2) .
Co7A Co8A 2.51038(16) .
Co8A S6A 2.2437(2) .
Co8A S7A 2.2512(2) .
Co8A P6A 2.2618(2) .
Co8A S8A 2.29432(19) .
P1A C4A 1.8150(12) .
P1A C1A' 1.821(2) .
P1A C7A 1.8711(14) .
P1A C4A' 1.9593(17) .
P1A C1A 1.9706(13) .
P1A C7A' 2.0938(19) .
P2A C10A 1.8474(10) .
P2A C16A 1.8476(8) .
P2A C13A 1.8606(9) .
P3A C19A 1.8475(10) .
P3A C22A 1.8530(9) .
P3A C25A 1.8653(9) .
P4A C28A 1.8499(8) .
P4A C34A 1.8530(7) .
P4A C31A 1.8552(7) .
P5A C43A 1.8382(9) .
P5A C37A 1.8450(7) .
P5A C40A 1.8517(11) .
P6A C49C 1.798(4) .
P6A C52A 1.8313(9) .
P6A C46A 1.8649(8) .
P6A C49A 1.8853(8) .
P6A C52C 1.917(4) .
P6A C46C 2.007(3) .
C2A C1A 1.5875(16) .
C2A C1A' 1.6365(16) .
C1A C3A 1.5384(15) .
C4A C6A 1.5359(12) .
C4A C5A 1.5450(15) .
C7A C8A 1.5813(15) .
C7A C9A 1.5929(14) .
C1A' C8A 1.6138(16) .
C3A' C4A' 1.554(2) .
C4A' C6A 1.5257(16) .
C5A' C7A' 1.5529(17) .
C7A' C9A 1.5373(16) .
C10A C11A 1.4214(14) .
C10A C12A 1.5469(13) .
C13A C14A 1.5167(12) .
C13A C15A 1.5406(12) .
C16A C18A 1.5075(14) .
C16A C17A 1.5363(14) .
C19A C20A 1.4936(16) .
C19A C21A 1.5257(14) .
C22A C24A 1.5076(15) .
C22A C23A 1.5456(15) .
C25A C26A 1.5121(12) .
C25A C27A 1.5277(13) .
C28A C29A 1.5034(10) .
C28A C30A 1.5147(12) .
C31A C32A 1.5026(13) .
C31A C33A 1.5473(11) .
C34A C36A 1.5054(10) .
C34A C35A 1.5253(10) .
C37A C39A 1.5069(12) .
C37A C38A 1.5075(13) .
C40A C41A 1.3277(14) .
C40A C42A 1.5214(13) .
C43A C45A 1.4620(13) .
C43A C44A 1.5371(12) .
C47A C46A 1.5627(12) .
C47A C49C 1.649(4) .
C50A C49A 1.5497(13) .
C50A C49C 2.027(4) .
C46A C48A 1.5547(13) .
C49A C51A 1.5353(13) .
C52A C53A 1.5750(12) .
C52A C54A 1.6057(12) .
C46C C48C 1.536(5) .
C46C C54A 1.558(4) .
C51C C52C 1.665(6) .
C52C C53A 1.592(4) .
B1A F2A 1.2836(16) .
B1A F3A 1.2930(19) .
B1A F4A 1.3094(17) .
B1A F1A 1.3279(17) .
Co1B S1B 2.1493(2) .
Co1B S2B 2.1656(2) .
Co1B S3B 2.2271(2) .
Co1B P1B 2.2532(2) .
Co1B Co3B 2.50131(16) .
Co1B Co4B 2.62966(17) .
Co1B Co2B 2.67337(17) .
Co2B S1B 2.1464(2) .
Co2B S4B 2.1595(2) .
Co2B S3B 2.2246(2) .
Co2B P2B 2.2577(2) .
Co2B Co3B 2.50554(15) .
Co2B Co4B 2.6302(2) 2_657
Co3B S4B 2.2235(2) .
Co3B S2B 2.2360(2) .
Co3B P3B 2.2453(2) .
Co3B S1B 2.2971(3) .
Co3B Co4B 2.85533(15) .
Co3B Co4B 2.87205(14) 2_657
Co4B S4B 2.1981(2) 2_657
Co4B S2B 2.2058(2) .
Co4B S3B 2.23011(19) 2_657
Co4B S3B 2.2364(2) .
Co4B Co4B 2.5786(2) 2_657
Co4B Co2B 2.63043(17) 2_657
Co4B Co3B 2.87230(15) 2_657
Co5B S8B 2.1539(2) 2_767
Co5B S6B 2.16251(19) .
Co5B S5B 2.22086(19) .
Co5B P4B 2.2579(2) .
Co5B Co7B 2.50087(14) 2_767
Co5B Co6B 2.63222(17) .
Co5B Co8B 2.69257(18) 2_767
Co6B S6B 2.1998(2) .
Co6B S7B 2.2048(2) .
Co6B S5B 2.23327(18) .
Co6B S5B 2.2354(2) 2_767
Co6B Co6B 2.5811(2) 2_767
Co6B Co8B 2.64301(17) .
Co6B Co7B 2.86785(14) .
Co6B Co7B 2.88808(18) 2_767
Co7B S6B 2.2307(2) 2_767
Co7B S7B 2.2354(2) .
Co7B P6B 2.2447(2) .
Co7B S8B 2.2775(2) .
Co7B Co5B 2.50088(14) 2_767
Co7B Co8B 2.50624(17) .
Co7B Co6B 2.88815(15) 2_767
Co8B S8B 2.1518(2) .
Co8B S7B 2.17227(19) .
Co8B S5B 2.2312(2) 2_767
Co8B P5B 2.2713(2) .
Co8B Co5B 2.69258(17) 2_767
S3B Co4B 2.23006(19) 2_657
S4B Co4B 2.1981(2) 2_657
S5B Co8B 2.2313(2) 2_767
S5B Co6B 2.23540(19) 2_767
S6B Co7B 2.2307(2) 2_767
S8B Co5B 2.1540(2) 2_767
P1B C1B 1.8441(7) .
P1B C7B 1.8545(8) .
P1B C4B 1.8577(9) .
P2B C10B 1.8452(7) .
P2B C16B 1.8461(10) .
P2B C13B 1.8612(8) .
P3B C22B 1.8397(9) .
P3B C26B 1.8511(8) .
P3B C19B 1.8544(8) .
P4B C32B 1.8324(8) .
P4B C35B 1.8657(9) .
P4B C28B 1.8674(8) .
P5B C43B 1.8216(12) .
P5B C40B 1.8281(8) .
P5B C37B 1.8589(11) .
P6B C52D 1.848(3) .
P6B C46B 1.8682(8) .
P6B C49B 1.8683(9) .
P6B C52B 1.8933(9) .
P6B C49D 1.921(4) .
P6B C46D 2.019(4) .
C1B C2B 1.4997(11) .
C1B C3B 1.5373(12) .
C4B C5B 1.5010(11) .
C4B C6B 1.5475(11) .
C7B C9B 1.5191(13) .
C7B C8B 1.5381(12) .
C10B C11B 1.5028(13) .
C10B C12B 1.5039(12) .
C13B C15B 1.5102(13) .
C13B C14B 1.5417(11) .
C16B C17B 1.3531(14) .
C16B C18B 1.5279(13) .
C19B C21B 1.5082(12) .
C19B C20B 1.5672(12) .
C22B C24B 1.5442(14) .
C22B C23B 1.5630(13) .
C25B C26B 1.5474(12) .
C26B C27B 1.5199(11) .
C28B C29B 1.5193(12) .
C28B C30B 1.5348(11) .
C31B C32B 1.5639(14) .
C32B C33B 1.5402(13) .
C34B C35B 1.5340(11) .
C35B C36B 1.5069(11) .
C37B C38B 1.3793(14) .
C37B C39B 1.5400(14) .
C40B C42B 1.5064(13) .
C40B C41B 1.5261(13) .
C43B C44B 1.2022(15) .
C43B C45B 1.5579(15) .
C47B C46B 1.5698(13) .
C47B C52D 1.762(4) .
C48B C46D 1.459(4) .
C48B C46B 1.5891(12) .
C50B C49B 1.5621(11) .
C50B C49D 1.739(3) .
C49B C51B 1.5589(13) .
C52B C54B 1.5532(13) .
C52B C53B 1.5555(12) .
C46D C51D 1.633(6) .
C49D C53B 1.796(3) .
C52D C54D 1.547(5) .
B1B F2B 1.3110(13) .
B1B F3B 1.3329(13) .
B1B F3B' 1.3357(13) .
B1B F2B' 1.3462(15) .
B1B F4B' 1.3468(13) .
B1B F4B 1.380(2) .
B1B F1B 1.3881(10) .
F2B F4B 1.753(2) .
F3B F4B 1.568(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
1 0.338 0.782 0.205 20.0 0.4
2 0.662 0.218 0.795 20.0 0.4
