#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333646.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_4333646
loop_
_publ_author_name
'Simon Turega'
'Martina Whitehead'
'Benjamin R. Hall'
'Anthony J. H. M. Meijer'
'Christopher A. Hunter'
'Michael D. Ward'
_publ_section_title
;
 Shape-, Size-, and Functional Group-Selective Binding of Small Organic
 Guests in a Paramagnetic Coordination Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1122
_journal_page_last               1132
_journal_paper_doi               10.1021/ic302498t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C720 H584 B16 Co8 N72'
_chemical_formula_weight         10888.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   31.1071(6)
_cell_length_b                   31.1071(6)
_cell_length_c                   54.3615(10)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.20
_cell_measurement_theta_min      2.74
_cell_volume                     45555.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            176512
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       plate
_exptl_crystal_F_000             17112
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         13270
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1925P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.2970
_reflns_number_gt                9862
_reflns_number_total             13270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302498t_si_002.cif
_cod_data_source_block           rhomb
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4333646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.69642(3) 0.96168(3) 0.065666(13) 0.0306(3) Uani 1 1 d . . .
Co2 Co 1.0000 1.0000 0.17934(2) 0.0357(4) Uani 1 3 d S . .
N111 N 0.65085(16) 0.90294(16) 0.04116(8) 0.0353(11) Uani 1 1 d . . .
C112 C 0.6285(2) 0.9072(2) 0.02090(11) 0.0437(15) Uani 1 1 d . . .
H112 H 0.6321 0.9380 0.0170 0.052 Uiso 1 1 calc R . .
C113 C 0.6002(3) 0.8673(3) 0.00566(12) 0.0584(19) Uani 1 1 d . . .
H113 H 0.5853 0.8716 -0.0083 0.070 Uiso 1 1 calc R . .
C114 C 0.5939(2) 0.8219(2) 0.01094(12) 0.0524(17) Uani 1 1 d . . .
H114 H 0.5753 0.7950 0.0007 0.063 Uiso 1 1 calc R . .
C115 C 0.6159(2) 0.8167(2) 0.03207(11) 0.0420(15) Uani 1 1 d . . .
H115 H 0.6115 0.7859 0.0365 0.050 Uiso 1 1 calc R . .
C116 C 0.6445(2) 0.8579(2) 0.04648(10) 0.0352(13) Uani 1 1 d . . .
N121 N 0.69717(16) 0.89791(16) 0.08111(8) 0.0334(11) Uani 1 1 d . . .
N122 N 0.71337(16) 0.88466(16) 0.10152(8) 0.0337(11) Uani 1 1 d . . .
C123 C 0.6960(2) 0.8351(2) 0.10185(11) 0.0412(14) Uani 1 1 d . . .
H123 H 0.7027 0.8178 0.1138 0.049 Uiso 1 1 calc R . .
C124 C 0.6669(2) 0.8153(2) 0.08139(10) 0.0415(15) Uani 1 1 d . . .
H124 H 0.6499 0.7821 0.0766 0.050 Uiso 1 1 calc R . .
C125 C 0.66848(19) 0.85561(18) 0.06924(10) 0.0318(13) Uani 1 1 d . . .
C126 C 0.74754(19) 0.92141(19) 0.11866(10) 0.0342(13) Uani 1 1 d . . .
H12A H 0.7446 0.9056 0.1344 0.041 Uiso 1 1 calc R . .
H12B H 0.7383 0.9466 0.1209 0.041 Uiso 1 1 calc R . .
N131 N 0.98601(17) 0.93742(17) 0.20167(9) 0.0411(12) Uani 1 1 d . . .
C132 C 0.9548(3) 0.9190(3) 0.22044(13) 0.0578(18) Uani 1 1 d . . .
H132 H 0.9346 0.9324 0.2239 0.069 Uiso 1 1 calc R . .
C133 C 0.9508(2) 0.8808(3) 0.23515(13) 0.0601(19) Uani 1 1 d . . .
H133 H 0.9276 0.8681 0.2478 0.072 Uiso 1 1 calc R . .
C134 C 0.9815(2) 0.8623(2) 0.23081(12) 0.0527(17) Uani 1 1 d . . .
H134 H 0.9803 0.8373 0.2407 0.063 Uiso 1 1 calc R . .
C135 C 1.0140(2) 0.8807(2) 0.21173(11) 0.0429(15) Uani 1 1 d . . .
H135 H 1.0352 0.8684 0.2084 0.051 Uiso 1 1 calc R . .
C136 C 1.0154(2) 0.91793(19) 0.19727(10) 0.0356(14) Uani 1 1 d . . .
N141 N 1.02679(16) 1.07159(16) 0.16227(8) 0.0348(11) Uani 1 1 d . . .
N142 N 1.01494(16) 1.09353(16) 0.14415(9) 0.0358(11) Uani 1 1 d . . .
C143 C 1.0394(2) 1.1431(2) 0.14706(12) 0.0440(15) Uani 1 1 d . . .
H143 H 1.0369 1.1658 0.1369 0.053 Uiso 1 1 calc R . .
C144 C 1.06853(19) 1.1543(2) 0.16739(11) 0.0355(14) Uani 1 1 d . . .
H144 H 1.0895 1.1856 0.1740 0.043 Uiso 1 1 calc R . .
C145 C 1.06034(18) 1.1096(2) 0.17606(10) 0.0324(13) Uani 1 1 d . . .
C146 C 0.9791(2) 1.0640(2) 0.12514(11) 0.0406(14) Uani 1 1 d . . .
H14A H 0.9828 1.0356 0.1214 0.049 Uiso 1 1 calc R . .
H14B H 0.9867 1.0839 0.1103 0.049 Uiso 1 1 calc R . .
C151 C 0.92610(19) 1.04597(19) 0.13211(10) 0.0340(13) Uani 1 1 d . . .
C152 C 0.9129(2) 1.06236(19) 0.15235(10) 0.0315(13) Uani 1 1 d . . .
H152 H 0.9375 1.0870 0.1621 0.038 Uiso 1 1 calc R . .
C153 C 0.86269(19) 1.04270(18) 0.15885(10) 0.0315(13) Uani 1 1 d . . .
H153 H 0.8543 1.0555 0.1723 0.038 Uiso 1 1 calc R . .
C154 C 0.82650(19) 1.00495(18) 0.14550(10) 0.0301(13) Uani 1 1 d . . .
H154 H 0.7936 0.9912 0.1504 0.036 Uiso 1 1 calc R . .
C155 C 0.83769(19) 0.98626(19) 0.12440(9) 0.0303(12) Uani 1 1 d . . .
C156 C 0.8884(2) 1.0079(2) 0.11701(9) 0.0327(13) Uani 1 1 d . . .
C161 C 0.9006(2) 0.9908(2) 0.09542(10) 0.0389(14) Uani 1 1 d . . .
H161 H 0.9333 1.0062 0.0900 0.047 Uiso 1 1 calc R . .
C162 C 0.8640(2) 0.9515(2) 0.08251(11) 0.0450(16) Uani 1 1 d . . .
H162 H 0.8723 0.9397 0.0686 0.054 Uiso 1 1 calc R . .
C163 C 0.8139(2) 0.9288(2) 0.09017(10) 0.0391(14) Uani 1 1 d . . .
H163 H 0.7896 0.9019 0.0814 0.047 Uiso 1 1 calc R . .
C164 C 0.80080(19) 0.94600(19) 0.11037(9) 0.0303(12) Uani 1 1 d . . .
N211 N 0.74940(16) 1.01794(15) 0.08912(8) 0.0308(10) Uani 1 1 d . . .
C212 C 0.7408(2) 1.03261(19) 0.11079(10) 0.0325(13) Uani 1 1 d . . .
H212 H 0.7087 1.0159 0.1170 0.039 Uiso 1 1 calc R . .
C213 C 0.7772(2) 1.0714(2) 0.12449(10) 0.0395(14) Uani 1 1 d . . .
H213 H 0.7694 1.0802 0.1395 0.047 Uiso 1 1 calc R . .
C214 C 0.8244(2) 1.0962(2) 0.11567(11) 0.0406(15) Uani 1 1 d . . .
H214 H 0.8494 1.1221 0.1246 0.049 Uiso 1 1 calc R . .
C215 C 0.8348(2) 1.0826(2) 0.09312(11) 0.0394(14) Uani 1 1 d . . .
H215 H 0.8667 1.0996 0.0866 0.047 Uiso 1 1 calc R . .
C216 C 0.79621(19) 1.04280(19) 0.08040(10) 0.0314(13) Uani 1 1 d . . .
N221 N 0.76536(16) 0.99249(15) 0.04399(8) 0.0308(10) Uani 1 1 d . . .
N222 N 0.78473(17) 0.98737(16) 0.02257(8) 0.0353(11) Uani 1 1 d . . .
C223 C 0.8354(2) 1.0170(2) 0.02211(11) 0.0409(14) Uani 1 1 d . . .
H223 H 0.8566 1.0194 0.0094 0.049 Uiso 1 1 calc R . .
C224 C 0.8487(2) 1.0421(2) 0.04385(11) 0.0396(14) Uani 1 1 d . . .
H224 H 0.8806 1.0651 0.0490 0.048 Uiso 1 1 calc R . .
C225 C 0.8050(2) 1.02631(19) 0.05672(10) 0.0326(13) Uani 1 1 d . . .
C226 C 0.7549(2) 0.95290(19) 0.00326(10) 0.0366(14) Uani 1 1 d . . .
H22A H 0.7721 0.9647 -0.0123 0.044 Uiso 1 1 calc R . .
H22B H 0.7236 0.9526 0.0021 0.044 Uiso 1 1 calc R . .
N231 N 0.63487(16) 0.94798(17) 0.08964(8) 0.0375(11) Uani 1 1 d . . .
C232 C 0.6148(2) 0.9142(2) 0.10767(11) 0.0424(15) Uani 1 1 d . . .
H232 H 0.6255 0.8912 0.1094 0.051 Uiso 1 1 calc R . .
C233 C 0.5798(2) 0.9114(3) 0.12359(13) 0.0577(18) Uani 1 1 d . . .
H233 H 0.5675 0.8875 0.1359 0.069 Uiso 1 1 calc R . .
C234 C 0.5628(3) 0.9445(3) 0.12120(14) 0.065(2) Uani 1 1 d . . .
H234 H 0.5386 0.9431 0.1317 0.078 Uiso 1 1 calc R . .
C235 C 0.5828(2) 0.9802(3) 0.10259(12) 0.0548(17) Uani 1 1 d . . .
H235 H 0.5719 1.0029 0.1005 0.066 Uiso 1 1 calc R . .
C236 C 0.6186(2) 0.9814(2) 0.08743(10) 0.0394(14) Uani 1 1 d . . .
N241 N 0.67398(16) 1.01442(16) 0.05302(8) 0.0346(11) Uani 1 1 d . . .
N242 N 0.68710(16) 1.05119(16) 0.03629(8) 0.0360(11) Uani 1 1 d . . .
C243 C 0.6628(2) 1.0760(2) 0.04014(12) 0.0453(16) Uani 1 1 d . . .
H243 H 0.6657 1.1023 0.0308 0.054 Uiso 1 1 calc R . .
C244 C 0.6327(2) 1.0557(2) 0.06030(12) 0.0466(16) Uani 1 1 d . . .
H244 H 0.6117 1.0654 0.0675 0.056 Uiso 1 1 calc R . .
C245 C 0.6406(2) 1.0171(2) 0.06761(11) 0.0374(14) Uani 1 1 d . . .
C246 C 0.7235(2) 1.0606(2) 0.01740(10) 0.0385(14) Uani 1 1 d . . .
H24A H 0.7131 1.0697 0.0024 0.046 Uiso 1 1 calc R . .
H24B H 0.7236 1.0300 0.0142 0.046 Uiso 1 1 calc R . .
C251 C 0.6753(2) 0.7759(2) -0.02317(10) 0.0343(13) Uani 1 1 d . . .
C252 C 0.6610(2) 0.7881(2) -0.04442(10) 0.0398(14) Uani 1 1 d . . .
H252 H 0.6433 0.7638 -0.0561 0.048 Uiso 1 1 calc R . .
C253 C 0.6728(3) 0.8369(2) -0.04885(11) 0.0491(16) Uani 1 1 d . . .
H253 H 0.6623 0.8446 -0.0634 0.059 Uiso 1 1 calc R . .
C254 C 0.6992(2) 0.8735(2) -0.03238(10) 0.0419(15) Uani 1 1 d . . .
H254 H 0.7064 0.9057 -0.0357 0.050 Uiso 1 1 calc R . .
C255 C 0.7159(2) 0.8632(2) -0.01009(10) 0.0352(13) Uani 1 1 d . . .
C256 C 0.7041(2) 0.8135(2) -0.00550(10) 0.0343(13) Uani 1 1 d . . .
C261 C 0.7211(2) 0.8031(2) 0.01662(10) 0.0354(14) Uani 1 1 d . . .
H261 H 0.7120 0.7704 0.0204 0.043 Uiso 1 1 calc R . .
C262 C 0.7505(2) 0.8399(2) 0.03238(10) 0.0415(15) Uani 1 1 d . . .
H262 H 0.7630 0.8325 0.0463 0.050 Uiso 1 1 calc R . .
C263 C 0.7624(2) 0.8890(2) 0.02787(10) 0.0387(14) Uani 1 1 d . . .
H263 H 0.7827 0.9138 0.0389 0.046 Uiso 1 1 calc R . .
C264 C 0.7444(2) 0.9009(2) 0.00740(10) 0.0354(13) Uani 1 1 d . . .
B1 B 0.7315(2) 0.7254(2) 0.14858(12) 0.0331(15) Uiso 1 1 d . . .
C11 C 0.69897(11) 0.75497(11) 0.15353(7) 0.0331(13) Uani 1 1 d G . .
C12 C 0.65001(12) 0.73421(10) 0.14576(7) 0.0423(15) Uani 1 1 d G . .
H12 H 0.6343 0.7032 0.1383 0.051 Uiso 1 1 calc R . .
C13 C 0.62452(10) 0.75986(13) 0.14914(7) 0.0450(15) Uani 1 1 d G . .
H13 H 0.5918 0.7460 0.1439 0.054 Uiso 1 1 calc R . .
C14 C 0.64799(13) 0.80628(13) 0.16031(7) 0.0458(16) Uani 1 1 d G . .
H14 H 0.6309 0.8234 0.1626 0.055 Uiso 1 1 calc R . .
C15 C 0.69696(13) 0.82704(10) 0.16809(7) 0.0399(14) Uani 1 1 d G . .
H15 H 0.7127 0.8581 0.1756 0.048 Uiso 1 1 calc R . .
C16 C 0.72245(10) 0.80138(11) 0.16470(6) 0.0343(13) Uani 1 1 d G . .
H16 H 0.7552 0.8153 0.1699 0.041 Uiso 1 1 calc R . .
C21 C 0.76128(11) 0.74903(12) 0.12123(5) 0.0357(13) Uani 1 1 d G . .
C22 C 0.73230(9) 0.73674(13) 0.10011(6) 0.0407(14) Uani 1 1 d G . .
H22 H 0.6982 0.7154 0.1011 0.049 Uiso 1 1 calc R . .
C23 C 0.75430(13) 0.75634(14) 0.07751(5) 0.0486(16) Uani 1 1 d G . .
H23 H 0.7349 0.7481 0.0634 0.058 Uiso 1 1 calc R . .
C24 C 0.80527(13) 0.78825(13) 0.07603(5) 0.0438(15) Uani 1 1 d G . .
H24 H 0.8200 0.8014 0.0609 0.053 Uiso 1 1 calc R . .
C25 C 0.83425(10) 0.80055(12) 0.09715(6) 0.0422(15) Uani 1 1 d G . .
H25 H 0.8684 0.8219 0.0962 0.051 Uiso 1 1 calc R . .
C26 C 0.81226(11) 0.78094(12) 0.11974(5) 0.0323(13) Uani 1 1 d G . .
H26 H 0.8316 0.7892 0.1339 0.039 Uiso 1 1 calc R . .
C31 C 0.77182(11) 0.73250(13) 0.17128(5) 0.0326(13) Uani 1 1 d G . .
C32 C 0.80858(13) 0.72095(13) 0.16596(5) 0.0377(14) Uani 1 1 d G . .
H32 H 0.8107 0.7102 0.1503 0.045 Uiso 1 1 calc R . .
C33 C 0.84213(11) 0.72544(13) 0.18408(7) 0.0372(14) Uani 1 1 d G . .
H33 H 0.8667 0.7177 0.1805 0.045 Uiso 1 1 calc R . .
C34 C 0.83890(12) 0.74150(14) 0.20751(6) 0.0475(16) Uani 1 1 d G . .
H34 H 0.8613 0.7445 0.2196 0.057 Uiso 1 1 calc R . .
C35 C 0.80214(14) 0.75305(13) 0.21283(5) 0.0455(15) Uani 1 1 d G . .
H35 H 0.8000 0.7638 0.2285 0.055 Uiso 1 1 calc R . .
C36 C 0.76859(12) 0.74856(13) 0.19471(6) 0.0359(13) Uani 1 1 d G . .
H36 H 0.7440 0.7563 0.1983 0.043 Uiso 1 1 calc R . .
C41 C 0.69364(11) 0.66349(8) 0.14605(6) 0.0336(13) Uani 1 1 d G . .
C42 C 0.70311(11) 0.63614(11) 0.12889(6) 0.0363(14) Uani 1 1 d G . .
H42 H 0.7309 0.6519 0.1188 0.044 Uiso 1 1 calc R . .
C43 C 0.67109(14) 0.58527(11) 0.12684(6) 0.0489(16) Uani 1 1 d G . .
H43 H 0.6774 0.5670 0.1154 0.059 Uiso 1 1 calc R . .
C44 C 0.62960(12) 0.56176(8) 0.14195(7) 0.0416(15) Uani 1 1 d G . .
H44 H 0.6082 0.5277 0.1406 0.050 Uiso 1 1 calc R . .
C45 C 0.62013(11) 0.58911(11) 0.15912(6) 0.0394(14) Uani 1 1 d G . .
H45 H 0.5924 0.5734 0.1692 0.047 Uiso 1 1 calc R . .
C46 C 0.65214(12) 0.63997(11) 0.16117(6) 0.0341(13) Uani 1 1 d G . .
H46 H 0.6458 0.6583 0.1727 0.041 Uiso 1 1 calc R . .
B2X B 0.0394(6) 0.8445(6) 0.2946(3) 0.053(4) Uiso 0.50 1 d P A -1
C51A C 0.0705(8) 0.8823(9) 0.3179(4) 0.084(4) Uiso 0.25 1 d PGU A -1
C52A C 0.0450(6) 0.8822(8) 0.3389(4) 0.084(4) Uiso 0.25 1 d PGU A -1
H52A H 0.0105 0.8640 0.3392 0.101 Uiso 0.25 1 calc PR A -1
C53A C 0.0711(8) 0.9093(9) 0.3594(4) 0.085(4) Uiso 0.25 1 d PGU A -1
H53A H 0.0540 0.9093 0.3735 0.102 Uiso 0.25 1 calc PR A -1
C54A C 0.1226(8) 0.9365(8) 0.3590(4) 0.085(4) Uiso 0.25 1 d PGU A -1
H54A H 0.1401 0.9547 0.3727 0.102 Uiso 0.25 1 calc PR A -1
C55A C 0.1481(6) 0.9366(8) 0.3379(4) 0.084(4) Uiso 0.25 1 d PGU A -1
H55A H 0.1826 0.9548 0.3376 0.101 Uiso 0.25 1 calc PR A -1
C56A C 0.1221(8) 0.9095(9) 0.3174(4) 0.084(4) Uiso 0.25 1 d PGU A -1
H56A H 0.1391 0.9096 0.3033 0.101 Uiso 0.25 1 calc PR A -1
C51B C 0.0778(7) 0.8686(9) 0.3218(3) 0.077(4) Uiso 0.25 1 d PGU A -1
C52B C 0.0545(6) 0.8553(8) 0.3446(4) 0.077(4) Uiso 0.25 1 d PGU A -1
H52B H 0.0204 0.8421 0.3457 0.092 Uiso 0.25 1 calc PR A -1
C53B C 0.0824(7) 0.8617(8) 0.3657(3) 0.077(4) Uiso 0.25 1 d PGU A -1
H53B H 0.0668 0.8528 0.3809 0.093 Uiso 0.25 1 calc PR A -1
C54B C 0.1334(7) 0.8815(8) 0.3640(3) 0.078(4) Uiso 0.25 1 d PGU A -1
H54B H 0.1520 0.8858 0.3781 0.093 Uiso 0.25 1 calc PR A -1
C55B C 0.1566(6) 0.8948(8) 0.3412(4) 0.078(4) Uiso 0.25 1 d PGU A -1
H55B H 0.1908 0.9080 0.3400 0.093 Uiso 0.25 1 calc PR A -1
C56B C 0.1288(8) 0.8883(8) 0.3201(3) 0.077(4) Uiso 0.25 1 d PGU A -1
H56B H 0.1444 0.8972 0.3048 0.093 Uiso 0.25 1 calc PR A -1
C61X C 0.0268(3) 0.7852(2) 0.29418(14) 0.0475(14) Uiso 0.50 1 d PGU A -1
C62X C 0.0476(3) 0.7692(2) 0.31202(13) 0.0483(14) Uiso 0.50 1 d PGU A -1
H62X H 0.0675 0.7908 0.3243 0.058 Uiso 0.50 1 calc PR A -1
C63X C 0.0388(3) 0.7207(3) 0.31150(13) 0.0490(14) Uiso 0.50 1 d PGU A -1
H63X H 0.0527 0.7100 0.3234 0.059 Uiso 0.50 1 calc PR A -1
C64X C 0.0091(3) 0.6883(2) 0.29314(14) 0.0476(14) Uiso 0.50 1 d PGU A -1
H64X H 0.0032 0.6559 0.2928 0.057 Uiso 0.50 1 calc PR A -1
C65X C -0.0117(3) 0.7044(2) 0.27530(13) 0.0472(14) Uiso 0.50 1 d PGU A -1
H65X H -0.0315 0.6827 0.2630 0.057 Uiso 0.50 1 calc PR A -1
C66X C -0.0028(3) 0.7528(3) 0.27582(13) 0.0470(14) Uiso 0.50 1 d PGU A -1
H66X H -0.0167 0.7636 0.2639 0.056 Uiso 0.50 1 calc PR A -1
C71X C -0.0116(3) 0.8502(4) 0.2966(2) 0.0758(19) Uiso 0.50 1 d PGU A -1
C72X C -0.0590(4) 0.8117(3) 0.2911(2) 0.0748(19) Uiso 0.50 1 d PGU A -1
H72X H -0.0636 0.7813 0.2857 0.090 Uiso 0.50 1 calc PR A -1
C73X C -0.0996(3) 0.8186(3) 0.29371(19) 0.0755(19) Uiso 0.50 1 d PGU A -1
H73X H -0.1313 0.7929 0.2900 0.091 Uiso 0.50 1 calc PR A -1
C74X C -0.0928(3) 0.8640(4) 0.3018(2) 0.0769(19) Uiso 0.50 1 d PGU A -1
H74X H -0.1199 0.8686 0.3036 0.092 Uiso 0.50 1 calc PR A -1
C75X C -0.0453(4) 0.9025(3) 0.30730(19) 0.0778(19) Uiso 0.50 1 d PGU A -1
H75X H -0.0408 0.9328 0.3127 0.093 Uiso 0.50 1 calc PR A -1
C76X C -0.0048(3) 0.8955(3) 0.3047(2) 0.0773(19) Uiso 0.50 1 d PGU A -1
H76X H 0.0270 0.9213 0.3084 0.093 Uiso 0.50 1 calc PR A -1
C81X C 0.0760(3) 0.8746(3) 0.26935(13) 0.0428(16) Uiso 0.50 1 d PGU A -1
C82X C 0.0940(3) 0.8510(2) 0.25434(15) 0.0421(16) Uiso 0.50 1 d PGU A -1
H82X H 0.0848 0.8180 0.2573 0.051 Uiso 0.50 1 calc PR A -1
C83X C 0.1257(3) 0.8765(3) 0.23495(14) 0.0424(16) Uiso 0.50 1 d PGU A -1
H83X H 0.1377 0.8607 0.2249 0.051 Uiso 0.50 1 calc PR A -1
C84X C 0.1394(3) 0.9258(3) 0.23056(15) 0.0431(16) Uiso 0.50 1 d PGU A -1
H84X H 0.1606 0.9429 0.2176 0.052 Uiso 0.50 1 calc PR A -1
C85X C 0.1214(3) 0.9494(2) 0.24556(17) 0.0437(16) Uiso 0.50 1 d PGU A -1
H85X H 0.1306 0.9824 0.2426 0.052 Uiso 0.50 1 calc PR A -1
C86X C 0.0897(3) 0.9239(3) 0.26495(14) 0.0434(16) Uiso 0.50 1 d PGU A -1
H86X H 0.0777 0.9397 0.2750 0.052 Uiso 0.50 1 calc PR A -1
B2Y B 0.0690(7) 0.8811(7) 0.3010(4) 0.071(5) Uiso 0.50 1 d P B -2
C51Y C 0.0888(4) 0.8525(4) 0.3201(2) 0.087(2) Uiso 0.50 1 d PGU B -2
C52Y C 0.1377(4) 0.8630(4) 0.31864(19) 0.087(2) Uiso 0.50 1 d PGU B -2
H52Y H 0.1587 0.8846 0.3066 0.105 Uiso 0.50 1 calc PR B -2
C53Y C 0.1553(3) 0.8412(4) 0.3351(2) 0.088(2) Uiso 0.50 1 d PGU B -2
H53Y H 0.1880 0.8482 0.3341 0.105 Uiso 0.50 1 calc PR B -2
C54Y C 0.1240(4) 0.8089(4) 0.3531(2) 0.088(2) Uiso 0.50 1 d PGU B -2
H54Y H 0.1357 0.7943 0.3641 0.106 Uiso 0.50 1 calc PR B -2
C55Y C 0.0750(4) 0.7984(4) 0.35453(19) 0.088(2) Uiso 0.50 1 d PGU B -2
H55Y H 0.0541 0.7768 0.3665 0.105 Uiso 0.50 1 calc PR B -2
C56Y C 0.0575(3) 0.8202(4) 0.3380(2) 0.087(2) Uiso 0.50 1 d PGU B -2
H56Y H 0.0247 0.8131 0.3390 0.104 Uiso 0.50 1 calc PR B -2
C61Y C 0.0759(4) 0.9288(3) 0.31951(17) 0.0760(19) Uiso 0.50 1 d PGU B -2
C62Y C 0.0425(3) 0.9193(3) 0.3385(2) 0.0764(19) Uiso 0.50 1 d PGU B -2
H62Y H 0.0140 0.8883 0.3398 0.092 Uiso 0.50 1 calc PR B -2
C63Y C 0.0515(3) 0.9561(4) 0.35561(17) 0.0768(19) Uiso 0.50 1 d PGU B -2
H63Y H 0.0291 0.9498 0.3683 0.092 Uiso 0.50 1 calc PR B -2
C64Y C 0.0940(4) 1.0025(3) 0.35366(17) 0.0769(19) Uiso 0.50 1 d PGU B -2
H64Y H 0.1000 1.0272 0.3651 0.092 Uiso 0.50 1 calc PR B -2
C65Y C 0.1274(3) 1.0120(3) 0.33463(19) 0.0765(19) Uiso 0.50 1 d PGU B -2
H65Y H 0.1558 1.0431 0.3333 0.092 Uiso 0.50 1 calc PR B -2
C66Y C 0.1184(3) 0.9752(4) 0.31756(17) 0.0761(19) Uiso 0.50 1 d PGU B -2
H66Y H 0.1408 0.9816 0.3048 0.091 Uiso 0.50 1 calc PR B -2
C71Y C 0.0084(3) 0.8425(3) 0.29286(19) 0.0648(17) Uiso 0.50 1 d PGU B -2
C72Y C -0.0023(3) 0.7973(3) 0.28256(19) 0.0649(17) Uiso 0.50 1 d PGU B -2
H72Y H 0.0225 0.7890 0.2812 0.078 Uiso 0.50 1 calc PR B -2
C73Y C -0.0500(3) 0.7645(3) 0.27431(17) 0.0649(17) Uiso 0.50 1 d PGU B -2
H73Y H -0.0572 0.7343 0.2674 0.078 Uiso 0.50 1 calc PR B -2
C74Y C -0.0871(3) 0.7769(3) 0.27635(18) 0.0649(17) Uiso 0.50 1 d PGU B -2
H74Y H -0.1190 0.7550 0.2708 0.078 Uiso 0.50 1 calc PR B -2
C75Y C -0.0763(3) 0.8221(3) 0.28665(19) 0.0652(17) Uiso 0.50 1 d PGU B -2
H75Y H -0.1011 0.8304 0.2880 0.078 Uiso 0.50 1 calc PR B -2
C76Y C -0.0286(4) 0.8549(3) 0.29491(19) 0.0652(17) Uiso 0.50 1 d PGU B -2
H76Y H -0.0214 0.8851 0.3018 0.078 Uiso 0.50 1 calc PR B -2
C81Y C 0.0993(4) 0.8984(4) 0.27361(13) 0.060(2) Uiso 0.50 1 d PGU B -2
C82Y C 0.1119(4) 0.8657(3) 0.26277(17) 0.060(2) Uiso 0.50 1 d PGU B -2
H82Y H 0.1064 0.8373 0.2712 0.072 Uiso 0.50 1 calc PR B -2
C83Y C 0.1327(4) 0.8754(3) 0.23938(18) 0.060(2) Uiso 0.50 1 d PGU B -2
H83Y H 0.1411 0.8535 0.2321 0.072 Uiso 0.50 1 calc PR B -2
C84Y C 0.1410(4) 0.9178(4) 0.22683(15) 0.060(2) Uiso 0.50 1 d PGU B -2
H84Y H 0.1549 0.9242 0.2112 0.072 Uiso 0.50 1 calc PR B -2
C85Y C 0.1284(4) 0.9505(3) 0.23767(18) 0.060(2) Uiso 0.50 1 d PGU B -2
H85Y H 0.1340 0.9788 0.2293 0.072 Uiso 0.50 1 calc PR B -2
C86Y C 0.1076(4) 0.9408(3) 0.26106(17) 0.060(2) Uiso 0.50 1 d PGU B -2
H86Y H 0.0992 0.9626 0.2683 0.072 Uiso 0.50 1 calc PR B -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'
N N 0.0061 0.0033 '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
N211 Co1 N111 172.38(17) . .
N211 Co1 N121 99.35(16) . .
N111 Co1 N121 76.35(16) . .
N211 Co1 N231 92.64(16) . .
N111 Co1 N231 93.65(17) . .
N121 Co1 N231 89.99(17) . .
N211 Co1 N241 88.73(16) . .
N111 Co1 N241 96.99(17) . .
N121 Co1 N241 164.08(17) . .
N231 Co1 N241 75.87(17) . .
N211 Co1 N221 77.14(16) . .
N111 Co1 N221 97.14(17) . .
N121 Co1 N221 98.74(16) . .
N231 Co1 N221 167.46(16) . .
N241 Co1 N221 96.41(16) . .
N131 Co2 N131 91.16(18) 3_675 .
N131 Co2 N131 91.16(18) 3_675 2_765
N131 Co2 N131 91.16(18) . 2_765
N131 Co2 N141 76.71(18) 3_675 2_765
N131 Co2 N141 88.94(17) . 2_765
N131 Co2 N141 167.86(18) 2_765 2_765
N131 Co2 N141 167.86(18) 3_675 3_675
N131 Co2 N141 76.70(17) . 3_675
N131 Co2 N141 88.94(17) 2_765 3_675
N141 Co2 N141 102.88(15) 2_765 3_675
N131 Co2 N141 88.95(17) 3_675 .
N131 Co2 N141 167.86(18) . .
N131 Co2 N141 76.71(17) 2_765 .
N141 Co2 N141 102.88(15) 2_765 .
N141 Co2 N141 102.87(15) 3_675 .
C112 N111 C116 117.8(5) . .
C112 N111 Co1 125.6(4) . .
C116 N111 Co1 116.6(3) . .
N111 C112 C113 122.0(6) . .
N111 C112 H112 119.0 . .
C113 C112 H112 119.0 . .
C114 C113 C112 120.3(6) . .
C114 C113 H113 119.9 . .
C112 C113 H113 119.9 . .
C113 C114 C115 118.3(6) . .
C113 C114 H114 120.8 . .
C115 C114 H114 120.8 . .
C116 C115 C114 119.2(6) . .
C116 C115 H115 120.4 . .
C114 C115 H115 120.4 . .
N111 C116 C115 122.4(5) . .
N111 C116 C125 114.7(5) . .
C115 C116 C125 122.8(5) . .
C125 N121 N122 105.2(4) . .
C125 N121 Co1 114.1(3) . .
N122 N121 Co1 140.1(3) . .
C123 N122 N121 110.9(4) . .
C123 N122 C126 127.5(5) . .
N121 N122 C126 121.4(4) . .
N122 C123 C124 107.4(5) . .
N122 C123 H123 126.3 . .
C124 C123 H123 126.3 . .
C123 C124 C125 105.2(5) . .
C123 C124 H124 127.4 . .
C125 C124 H124 127.4 . .
N121 C125 C124 111.3(5) . .
N121 C125 C116 117.9(5) . .
C124 C125 C116 130.8(5) . .
N122 C126 C164 113.3(4) . .
N122 C126 H12A 108.9 . .
C164 C126 H12A 108.9 . .
N122 C126 H12B 108.9 . .
C164 C126 H12B 108.9 . .
H12A C126 H12B 107.7 . .
C132 N131 C136 117.2(5) . .
C132 N131 Co2 126.9(4) . .
C136 N131 Co2 115.6(4) . .
N131 C132 C133 123.3(6) . .
N131 C132 H132 118.4 . .
C133 C132 H132 118.4 . .
C134 C133 C132 118.8(6) . .
C134 C133 H133 120.6 . .
C132 C133 H133 120.6 . .
C135 C134 C133 119.0(6) . .
C135 C134 H134 120.5 . .
C133 C134 H134 120.5 . .
C134 C135 C136 119.6(6) . .
C134 C135 H135 120.2 . .
C136 C135 H135 120.2 . .
N131 C136 C135 122.1(5) . .
N131 C136 C145 114.9(5) . 3_675
C135 C136 C145 123.0(5) . 3_675
C145 N141 N142 104.5(4) . .
C145 N141 Co2 113.3(4) . .
N142 N141 Co2 140.6(4) . .
C143 N142 N141 110.6(5) . .
C143 N142 C146 128.4(5) . .
N141 N142 C146 121.0(4) . .
N142 C143 C144 108.2(5) . .
N142 C143 H143 125.9 . .
C144 C143 H143 125.9 . .
C143 C144 C145 105.0(5) . .
C143 C144 H144 127.5 . .
C145 C144 H144 127.5 . .
N141 C145 C144 111.7(5) . .
N141 C145 C136 117.6(5) . 2_765
C144 C145 C136 130.7(5) . 2_765
N142 C146 C151 114.1(5) . .
N142 C146 H14A 108.7 . .
C151 C146 H14A 108.7 . .
N142 C146 H14B 108.7 . .
C151 C146 H14B 108.7 . .
H14A C146 H14B 107.6 . .
C152 C151 C156 119.8(5) . .
C152 C151 C146 123.0(5) . .
C156 C151 C146 117.2(5) . .
C151 C152 C153 121.1(5) . .
C151 C152 H152 119.4 . .
C153 C152 H152 119.4 . .
C154 C153 C152 120.0(5) . .
C154 C153 H153 120.0 . .
C152 C153 H153 120.0 . .
C153 C154 C155 121.5(5) . .
C153 C154 H154 119.2 . .
C155 C154 H154 119.2 . .
C154 C155 C164 122.9(5) . .
C154 C155 C156 118.6(5) . .
C164 C155 C156 118.5(5) . .
C161 C156 C155 119.8(5) . .
C161 C156 C151 121.4(5) . .
C155 C156 C151 118.8(5) . .
C162 C161 C156 119.9(5) . .
C162 C161 H161 120.1 . .
C156 C161 H161 120.1 . .
C161 C162 C163 120.6(5) . .
C161 C162 H162 119.7 . .
C163 C162 H162 119.7 . .
C164 C163 C162 120.6(6) . .
C164 C163 H163 119.7 . .
C162 C163 H163 119.7 . .
C163 C164 C155 120.4(5) . .
C163 C164 C126 120.5(5) . .
C155 C164 C126 119.0(5) . .
C212 N211 C216 117.2(4) . .
C212 N211 Co1 127.2(4) . .
C216 N211 Co1 115.6(3) . .
N211 C212 C213 123.6(5) . .
N211 C212 H212 118.2 . .
C213 C212 H212 118.2 . .
C214 C213 C212 119.0(5) . .
C214 C213 H213 120.5 . .
C212 C213 H213 120.5 . .
C213 C214 C215 119.3(5) . .
C213 C214 H214 120.4 . .
C215 C214 H214 120.4 . .
C214 C215 C216 118.5(5) . .
C214 C215 H215 120.7 . .
C216 C215 H215 120.7 . .
N211 C216 C215 122.4(5) . .
N211 C216 C225 116.5(5) . .
C215 C216 C225 121.1(5) . .
C225 N221 N222 104.2(4) . .
C225 N221 Co1 112.2(3) . .
N222 N221 Co1 143.2(3) . .
N221 N222 C223 111.4(4) . .
N221 N222 C226 123.3(4) . .
C223 N222 C226 125.2(5) . .
C224 C223 N222 106.6(5) . .
C224 C223 H223 126.7 . .
N222 C223 H223 126.7 . .
C223 C224 C225 105.9(5) . .
C223 C224 H224 127.0 . .
C225 C224 H224 127.0 . .
N221 C225 C224 111.8(5) . .
N221 C225 C216 117.9(5) . .
C224 C225 C216 130.2(5) . .
N222 C226 C264 113.7(4) . .
N222 C226 H22A 108.8 . .
C264 C226 H22A 108.8 . .
N222 C226 H22B 108.8 . .
C264 C226 H22B 108.8 . .
H22A C226 H22B 107.7 . .
C232 N231 C236 117.1(5) . .
C232 N231 Co1 127.6(4) . .
C236 N231 Co1 114.9(4) . .
N231 C232 C233 123.9(6) . .
N231 C232 H232 118.0 . .
C233 C232 H232 118.0 . .
C232 C233 C234 119.1(6) . .
C232 C233 H233 120.5 . .
C234 C233 H233 120.5 . .
C233 C234 C235 118.6(6) . .
C233 C234 H234 120.7 . .
C235 C234 H234 120.7 . .
C236 C235 C234 119.3(6) . .
C236 C235 H235 120.4 . .
C234 C235 H235 120.4 . .
C235 C236 N231 122.0(6) . .
C235 C236 C245 122.3(6) . .
N231 C236 C245 115.8(5) . .
C245 N241 N242 105.1(4) . .
C245 N241 Co1 114.0(4) . .
N242 N241 Co1 140.3(3) . .
C243 N242 N241 111.3(5) . .
C243 N242 C246 127.2(5) . .
N241 N242 C246 121.5(4) . .
N242 C243 C244 108.2(5) . .
N242 C243 H243 125.9 . .
C244 C243 H243 125.9 . .
C243 C244 C245 104.4(5) . .
C243 C244 H244 127.8 . .
C245 C244 H244 127.8 . .
N241 C245 C244 111.1(5) . .
N241 C245 C236 118.4(5) . .
C244 C245 C236 130.6(5) . .
N242 C246 C251 115.7(5) . 11_565
N242 C246 H24A 108.4 . .
C251 C246 H24A 108.4 11_565 .
N242 C246 H24B 108.4 . .
C251 C246 H24B 108.4 11_565 .
H24A C246 H24B 107.4 . .
C252 C251 C256 120.0(5) . .
C252 C251 C246 122.5(5) . 12_655
C256 C251 C246 117.5(5) . 12_655
C251 C252 C253 120.5(5) . .
C251 C252 H252 119.7 . .
C253 C252 H252 119.7 . .
C254 C253 C252 121.2(5) . .
C254 C253 H253 119.4 . .
C252 C253 H253 119.4 . .
C253 C254 C255 120.8(5) . .
C253 C254 H254 119.6 . .
C255 C254 H254 119.6 . .
C254 C255 C256 118.2(5) . .
C254 C255 C264 122.2(5) . .
C256 C255 C264 119.6(5) . .
C261 C256 C255 118.4(5) . .
C261 C256 C251 122.4(5) . .
C255 C256 C251 119.2(5) . .
C262 C261 C256 121.0(5) . .
C262 C261 H261 119.5 . .
C256 C261 H261 119.5 . .
C261 C262 C263 120.6(5) . .
C261 C262 H262 119.7 . .
C263 C262 H262 119.7 . .
C264 C263 C262 120.9(5) . .
C264 C263 H263 119.5 . .
C262 C263 H263 119.5 . .
C263 C264 C255 119.2(5) . .
C263 C264 C226 120.9(5) . .
C255 C264 C226 119.9(5) . .
C41 B1 C11 111.6(4) . .
C41 B1 C31 104.8(4) . .
C11 B1 C31 114.7(4) . .
C41 B1 C21 109.7(4) . .
C11 B1 C21 104.3(4) . .
C31 B1 C21 111.7(4) . .
C12 C11 C16 120.0 . .
C12 C11 B1 120.8(3) . .
C16 C11 B1 119.1(3) . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C22 C21 C26 120.0 . .
C22 C21 B1 117.5(3) . .
C26 C21 B1 122.5(3) . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C32 C31 C36 120.0 . .
C32 C31 B1 117.8(3) . .
C36 C31 B1 122.1(3) . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
C42 C41 C46 120.0 . .
C42 C41 B1 120.9(3) . .
C46 C41 B1 119.1(3) . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C51A B2X C61X 121.1(13) . .
C51A B2X C71X 97.0(12) . .
C61X B2X C71X 113.6(10) . .
C51A B2X C81X 103.1(13) . .
C61X B2X C81X 108.2(10) . .
C71X B2X C81X 113.3(10) . .
C51A B2X C51B 19.7(10) . .
C61X B2X C51B 101.9(12) . .
C71X B2X C51B 111.3(12) . .
C81X B2X C51B 107.7(12) . .
C52A C51A C56A 120.0 . .
C52A C51A B2X 119.6(15) . .
C56A C51A B2X 120.1(15) . .
C51A C52A C53A 120.0 . .
C51A C52A H52A 120.0 . .
C53A C52A H52A 120.0 . .
C54A C53A C52A 120.0 . .
C54A C53A H53A 120.0 . .
C52A C53A H53A 120.0 . .
C53A C54A C55A 120.0 . .
C53A C54A H54A 120.0 . .
C55A C54A H54A 120.0 . .
C54A C55A C56A 120.0 . .
C54A C55A H55A 120.0 . .
C56A C55A H55A 120.0 . .
C55A C56A C51A 120.0 . .
C55A C56A H56A 120.0 . .
C51A C56A H56A 120.0 . .
C52B C51B C56B 120.0 . .
C52B C51B B2X 117.9(13) . .
C56B C51B B2X 120.0(13) . .
C53B C52B C51B 120.0 . .
C53B C52B H52B 120.0 . .
C51B C52B H52B 120.0 . .
C54B C53B C52B 120.0 . .
C54B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C55B C54B C53B 120.0 . .
C55B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B H55B 120.0 . .
C56B C55B H55B 120.0 . .
C55B C56B C51B 120.0 . .
C55B C56B H56B 120.0 . .
C51B C56B H56B 120.0 . .
C62X C61X C66X 120.0 . .
C62X C61X B2X 119.4(7) . .
C66X C61X B2X 120.6(7) . .
C63X C62X C61X 120.0 . .
C63X C62X H62X 120.0 . .
C61X C62X H62X 120.0 . .
C62X C63X C64X 120.0 . .
C62X C63X H63X 120.0 . .
C64X C63X H63X 120.0 . .
C65X C64X C63X 120.0 . .
C65X C64X H64X 120.0 . .
C63X C64X H64X 120.0 . .
C64X C65X C66X 120.0 . .
C64X C65X H65X 120.0 . .
C66X C65X H65X 120.0 . .
C65X C66X C61X 120.0 . .
C65X C66X H66X 120.0 . .
C61X C66X H66X 120.0 . .
C72X C71X C76X 120.0 . .
C72X C71X B2X 123.1(8) . .
C76X C71X B2X 116.9(8) . .
C71X C72X C73X 120.0 . .
C71X C72X H72X 120.0 . .
C73X C72X H72X 120.0 . .
C72X C73X C74X 120.0 . .
C72X C73X H73X 120.0 . .
C74X C73X H73X 120.0 . .
C75X C74X C73X 120.0 . .
C75X C74X H74X 120.0 . .
C73X C74X H74X 120.0 . .
C74X C75X C76X 120.0 . .
C74X C75X H75X 120.0 . .
C76X C75X H75X 120.0 . .
C75X C76X C71X 120.0 . .
C75X C76X H76X 120.0 . .
C71X C76X H76X 120.0 . .
C82X C81X C86X 120.0 . .
C82X C81X B2X 120.6(7) . .
C86X C81X B2X 119.3(7) . .
C83X C82X C81X 120.0 . .
C83X C82X H82X 120.0 . .
C81X C82X H82X 120.0 . .
C82X C83X C84X 120.0 . .
C82X C83X H83X 120.0 . .
C84X C83X H83X 120.0 . .
C83X C84X C85X 120.0 . .
C83X C84X H84X 120.0 . .
C85X C84X H84X 120.0 . .
C86X C85X C84X 120.0 . .
C86X C85X H85X 120.0 . .
C84X C85X H85X 120.0 . .
C85X C86X C81X 120.0 . .
C85X C86X H86X 120.0 . .
C81X C86X H86X 120.0 . .
C51Y B2Y C81Y 114.7(12) . .
C51Y B2Y C71Y 110.8(12) . .
C81Y B2Y C71Y 103.8(12) . .
C51Y B2Y C61Y 100.2(12) . .
C81Y B2Y C61Y 115.5(12) . .
C71Y B2Y C61Y 112.1(12) . .
C52Y C51Y C56Y 120.0 . .
C52Y C51Y B2Y 119.4(10) . .
C56Y C51Y B2Y 120.6(10) . .
C53Y C52Y C51Y 120.0 . .
C53Y C52Y H52Y 120.0 . .
C51Y C52Y H52Y 120.0 . .
C54Y C53Y C52Y 120.0 . .
C54Y C53Y H53Y 120.0 . .
C52Y C53Y H53Y 120.0 . .
C53Y C54Y C55Y 120.0 . .
C53Y C54Y H54Y 120.0 . .
C55Y C54Y H54Y 120.0 . .
C54Y C55Y C56Y 120.0 . .
C54Y C55Y H55Y 120.0 . .
C56Y C55Y H55Y 120.0 . .
C55Y C56Y C51Y 120.0 . .
C55Y C56Y H56Y 120.0 . .
C51Y C56Y H56Y 120.0 . .
C62Y C61Y C66Y 120.0 . .
C62Y C61Y B2Y 119.7(9) . .
C66Y C61Y B2Y 119.7(9) . .
C63Y C62Y C61Y 120.0 . .
C63Y C62Y H62Y 120.0 . .
C61Y C62Y H62Y 120.0 . .
C62Y C63Y C64Y 120.0 . .
C62Y C63Y H63Y 120.0 . .
C64Y C63Y H63Y 120.0 . .
C63Y C64Y C65Y 120.0 . .
C63Y C64Y H64Y 120.0 . .
C65Y C64Y H64Y 120.0 . .
C66Y C65Y C64Y 120.0 . .
C66Y C65Y H65Y 120.0 . .
C64Y C65Y H65Y 120.0 . .
C65Y C66Y C61Y 120.0 . .
C65Y C66Y H66Y 120.0 . .
C61Y C66Y H66Y 120.0 . .
C72Y C71Y C76Y 120.0 . .
C72Y C71Y B2Y 115.9(9) . .
C76Y C71Y B2Y 124.0(9) . .
C71Y C72Y C73Y 120.0 . .
C71Y C72Y H72Y 120.0 . .
C73Y C72Y H72Y 120.0 . .
C74Y C73Y C72Y 120.0 . .
C74Y C73Y H73Y 120.0 . .
C72Y C73Y H73Y 120.0 . .
C75Y C74Y C73Y 120.0 . .
C75Y C74Y H74Y 120.0 . .
C73Y C74Y H74Y 120.0 . .
C74Y C75Y C76Y 120.0 . .
C74Y C75Y H75Y 120.0 . .
C76Y C75Y H75Y 120.0 . .
C75Y C76Y C71Y 120.0 . .
C75Y C76Y H76Y 120.0 . .
C71Y C76Y H76Y 120.0 . .
C82Y C81Y C86Y 120.0 . .
C82Y C81Y B2Y 117.0(9) . .
C86Y C81Y B2Y 122.7(9) . .
C81Y C82Y C83Y 120.0 . .
C81Y C82Y H82Y 120.0 . .
C83Y C82Y H82Y 120.0 . .
C84Y C83Y C82Y 120.0 . .
C84Y C83Y H83Y 120.0 . .
C82Y C83Y H83Y 120.0 . .
C83Y C84Y C85Y 120.0 . .
C83Y C84Y H84Y 120.0 . .
C85Y C84Y H84Y 120.0 . .
C84Y C85Y C86Y 120.0 . .
C84Y C85Y H85Y 120.0 . .
C86Y C85Y H85Y 120.0 . .
C85Y C86Y C81Y 120.0 . .
C85Y C86Y H86Y 120.0 . .
C81Y C86Y H86Y 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N211 2.126(4) .
Co1 N111 2.129(4) .
Co1 N121 2.165(4) .
Co1 N231 2.175(5) .
Co1 N241 2.190(4) .
Co1 N221 2.202(4) .
Co2 N131 2.146(5) 3_675
Co2 N131 2.146(5) .
Co2 N131 2.146(5) 2_765
Co2 N141 2.158(4) 2_765
Co2 N141 2.158(4) 3_675
Co2 N141 2.158(4) .
N111 C112 1.345(7) .
N111 C116 1.346(7) .
C112 C113 1.382(8) .
C112 H112 0.9300 .
C113 C114 1.356(9) .
C113 H113 0.9300 .
C114 C115 1.388(8) .
C114 H114 0.9300 .
C115 C116 1.380(8) .
C115 H115 0.9300 .
C116 C125 1.464(8) .
N121 C125 1.330(7) .
N121 N122 1.365(6) .
N122 C123 1.355(7) .
N122 C126 1.446(7) .
C123 C124 1.370(8) .
C123 H123 0.9300 .
C124 C125 1.397(8) .
C124 H124 0.9300 .
C126 C164 1.505(7) .
C126 H12A 0.9700 .
C126 H12B 0.9700 .
N131 C132 1.325(8) .
N131 C136 1.347(7) .
C132 C133 1.385(9) .
C132 H132 0.9300 .
C133 C134 1.360(9) .
C133 H133 0.9300 .
C134 C135 1.359(9) .
C134 H134 0.9300 .
C135 C136 1.381(8) .
C135 H135 0.9300 .
C136 C145 1.477(8) 3_675
N141 C145 1.347(7) .
N141 N142 1.351(6) .
N142 C143 1.345(7) .
N142 C146 1.460(7) .
C143 C144 1.359(8) .
C143 H143 0.9300 .
C144 C145 1.367(7) .
C144 H144 0.9300 .
C145 C136 1.477(8) 2_765
C146 C151 1.499(7) .
C146 H14A 0.9700 .
C146 H14B 0.9700 .
C151 C152 1.359(8) .
C151 C156 1.437(8) .
C152 C153 1.409(7) .
C152 H152 0.9300 .
C153 C154 1.360(7) .
C153 H153 0.9300 .
C154 C155 1.406(7) .
C154 H154 0.9300 .
C155 C164 1.425(7) .
C155 C156 1.428(7) .
C156 C161 1.416(8) .
C161 C162 1.375(8) .
C161 H161 0.9300 .
C162 C163 1.415(8) .
C162 H162 0.9300 .
C163 C164 1.370(7) .
C163 H163 0.9300 .
N211 C212 1.338(7) .
N211 C216 1.348(7) .
C212 C213 1.387(8) .
C212 H212 0.9300 .
C213 C214 1.358(8) .
C213 H213 0.9300 .
C214 C215 1.387(8) .
C214 H214 0.9300 .
C215 C216 1.402(7) .
C215 H215 0.9300 .
C216 C225 1.461(8) .
N221 C225 1.345(7) .
N221 N222 1.357(6) .
N222 C223 1.372(7) .
N222 C226 1.455(7) .
C223 C224 1.361(8) .
C223 H223 0.9300 .
C224 C225 1.381(8) .
C224 H224 0.9300 .
C226 C264 1.499(8) .
C226 H22A 0.9700 .
C226 H22B 0.9700 .
N231 C232 1.342(7) .
N231 C236 1.371(7) .
C232 C233 1.360(9) .
C232 H232 0.9300 .
C233 C234 1.378(10) .
C233 H233 0.9300 .
C234 C235 1.398(10) .
C234 H234 0.9300 .
C235 C236 1.370(8) .
C235 H235 0.9300 .
C236 C245 1.450(8) .
N241 C245 1.342(7) .
N241 N242 1.355(6) .
N242 C243 1.339(7) .
N242 C246 1.446(7) .
C243 C244 1.373(8) .
C243 H243 0.9300 .
C244 C245 1.398(8) .
C244 H244 0.9300 .
C246 C251 1.508(8) 11_565
C246 H24A 0.9700 .
C246 H24B 0.9700 .
C251 C252 1.359(8) .
C251 C256 1.430(8) .
C251 C246 1.508(8) 12_655
C252 C253 1.393(8) .
C252 H252 0.9300 .
C253 C254 1.354(8) .
C253 H253 0.9300 .
C254 C255 1.417(7) .
C254 H254 0.9300 .
C255 C256 1.420(8) .
C255 C264 1.424(8) .
C256 C261 1.415(7) .
C261 C262 1.354(8) .
C261 H261 0.9300 .
C262 C263 1.402(8) .
C262 H262 0.9300 .
C263 C264 1.376(8) .
C263 H263 0.9300 .
B1 C41 1.688(7) .
B1 C11 1.693(7) .
B1 C31 1.694(7) .
B1 C21 1.712(7) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 H46 0.9300 .
B2X C51A 1.67(2) .
B2X C61X 1.684(17) .
B2X C71X 1.684(17) .
B2X C81X 1.728(17) .
B2X C51B 1.81(2) .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C52A H52A 0.9300 .
C53A C54A 1.3900 .
C53A H53A 0.9300 .
C54A C55A 1.3900 .
C54A H54A 0.9300 .
C55A C56A 1.3900 .
C55A H55A 0.9300 .
C56A H56A 0.9300 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B C53B 1.3900 .
C52B H52B 0.9300 .
C53B C54B 1.3900 .
C53B H53B 0.9300 .
C54B C55B 1.3900 .
C54B H54B 0.9300 .
C55B C56B 1.3900 .
C55B H55B 0.9300 .
C56B H56B 0.9300 .
C61X C62X 1.3900 .
C61X C66X 1.3900 .
C62X C63X 1.3900 .
C62X H62X 0.9300 .
C63X C64X 1.3900 .
C63X H63X 0.9300 .
C64X C65X 1.3900 .
C64X H64X 0.9300 .
C65X C66X 1.3900 .
C65X H65X 0.9300 .
C66X H66X 0.9300 .
C71X C72X 1.3900 .
C71X C76X 1.3900 .
C72X C73X 1.3900 .
C72X H72X 0.9300 .
C73X C74X 1.3900 .
C73X H73X 0.9300 .
C74X C75X 1.3900 .
C74X H74X 0.9300 .
C75X C76X 1.3900 .
C75X H75X 0.9300 .
C76X H76X 0.9300 .
C81X C82X 1.3900 .
C81X C86X 1.3900 .
C82X C83X 1.3900 .
C82X H82X 0.9300 .
C83X C84X 1.3900 .
C83X H83X 0.9300 .
C84X C85X 1.3900 .
C84X H84X 0.9300 .
C85X C86X 1.3900 .
C85X H85X 0.9300 .
C86X H86X 0.9300 .
B2Y C51Y 1.67(2) .
B2Y C81Y 1.70(2) .
B2Y C71Y 1.71(2) .
B2Y C61Y 1.72(2) .
C51Y C52Y 1.3900 .
C51Y C56Y 1.3900 .
C52Y C53Y 1.3900 .
C52Y H52Y 0.9300 .
C53Y C54Y 1.3900 .
C53Y H53Y 0.9300 .
C54Y C55Y 1.3900 .
C54Y H54Y 0.9300 .
C55Y C56Y 1.3900 .
C55Y H55Y 0.9300 .
C56Y H56Y 0.9300 .
C61Y C62Y 1.3900 .
C61Y C66Y 1.3900 .
C62Y C63Y 1.3900 .
C62Y H62Y 0.9300 .
C63Y C64Y 1.3900 .
C63Y H63Y 0.9300 .
C64Y C65Y 1.3900 .
C64Y H64Y 0.9300 .
C65Y C66Y 1.3900 .
C65Y H65Y 0.9300 .
C66Y H66Y 0.9300 .
C71Y C72Y 1.3900 .
C71Y C76Y 1.3900 .
C72Y C73Y 1.3900 .
C72Y H72Y 0.9300 .
C73Y C74Y 1.3900 .
C73Y H73Y 0.9300 .
C74Y C75Y 1.3900 .
C74Y H74Y 0.9300 .
C75Y C76Y 1.3900 .
C75Y H75Y 0.9300 .
C76Y H76Y 0.9300 .
C81Y C82Y 1.3900 .
C81Y C86Y 1.3900 .
C82Y C83Y 1.3900 .
C82Y H82Y 0.9300 .
C83Y C84Y 1.3900 .
C83Y H83Y 0.9300 .
C84Y C85Y 1.3900 .
C84Y H84Y 0.9300 .
C85Y C86Y 1.3900 .
C85Y H85Y 0.9300 .
C86Y H86Y 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N211 Co1 N111 C112 -122.8(12) . .
N121 Co1 N111 C112 -179.2(5) . .
N231 Co1 N111 C112 91.7(5) . .
N241 Co1 N111 C112 15.5(5) . .
N221 Co1 N111 C112 -81.9(5) . .
N211 Co1 N111 C116 56.6(14) . .
N121 Co1 N111 C116 0.2(4) . .
N231 Co1 N111 C116 -88.9(4) . .
N241 Co1 N111 C116 -165.1(4) . .
N221 Co1 N111 C116 97.5(4) . .
C116 N111 C112 C113 -0.7(9) . .
Co1 N111 C112 C113 178.7(5) . .
N111 C112 C113 C114 0.4(10) . .
C112 C113 C114 C115 0.9(10) . .
C113 C114 C115 C116 -2.0(9) . .
C112 N111 C116 C115 -0.4(8) . .
Co1 N111 C116 C115 -179.9(4) . .
C112 N111 C116 C125 -177.9(5) . .
Co1 N111 C116 C125 2.6(6) . .
C114 C115 C116 N111 1.8(9) . .
C114 C115 C116 C125 179.1(5) . .
N211 Co1 N121 C125 -176.9(4) . .
N111 Co1 N121 C125 -3.3(4) . .
N231 Co1 N121 C125 90.5(4) . .
N241 Co1 N121 C125 63.4(8) . .
N221 Co1 N121 C125 -98.6(4) . .
N211 Co1 N121 N122 13.8(5) . .
N111 Co1 N121 N122 -172.6(5) . .
N231 Co1 N121 N122 -78.8(5) . .
N241 Co1 N121 N122 -105.9(7) . .
N221 Co1 N121 N122 92.1(5) . .
C125 N121 N122 C123 1.7(6) . .
Co1 N121 N122 C123 171.6(4) . .
C125 N121 N122 C126 177.4(5) . .
Co1 N121 N122 C126 -12.7(8) . .
N121 N122 C123 C124 -1.2(6) . .
C126 N122 C123 C124 -176.6(5) . .
N122 C123 C124 C125 0.2(7) . .
N122 N121 C125 C124 -1.5(6) . .
Co1 N121 C125 C124 -174.4(4) . .
N122 N121 C125 C116 178.7(4) . .
Co1 N121 C125 C116 5.8(6) . .
C123 C124 C125 N121 0.8(7) . .
C123 C124 C125 C116 -179.5(6) . .
N111 C116 C125 N121 -5.7(7) . .
C115 C116 C125 N121 176.8(5) . .
N111 C116 C125 C124 174.6(6) . .
C115 C116 C125 C124 -2.9(9) . .
C123 N122 C126 C164 94.1(6) . .
N121 N122 C126 C164 -80.9(6) . .
N131 Co2 N131 C132 3.6(6) 3_675 .
N131 Co2 N131 C132 94.8(5) 2_765 .
N141 Co2 N131 C132 -73.1(5) 2_765 .
N141 Co2 N131 C132 -176.6(6) 3_675 .
N141 Co2 N131 C132 94.0(9) . .
N131 Co2 N131 C136 -170.2(4) 3_675 .
N131 Co2 N131 C136 -79.0(5) 2_765 .
N141 Co2 N131 C136 113.1(4) 2_765 .
N141 Co2 N131 C136 9.6(4) 3_675 .
N141 Co2 N131 C136 -79.8(9) . .
C136 N131 C132 C133 -1.0(10) . .
Co2 N131 C132 C133 -174.7(5) . .
N131 C132 C133 C134 2.5(11) . .
C132 C133 C134 C135 -2.0(11) . .
C133 C134 C135 C136 0.3(10) . .
C132 N131 C136 C135 -0.8(8) . .
Co2 N131 C136 C135 173.6(4) . .
C132 N131 C136 C145 179.7(5) . 3_675
Co2 N131 C136 C145 -5.9(6) . 3_675
C134 C135 C136 N131 1.2(9) . .
C134 C135 C136 C145 -179.4(5) . 3_675
N131 Co2 N141 C145 79.3(4) 3_675 .
N131 Co2 N141 C145 -11.3(10) . .
N131 Co2 N141 C145 -12.1(3) 2_765 .
N141 Co2 N141 C145 155.4(4) 2_765 .
N141 Co2 N141 C145 -97.9(4) 3_675 .
N131 Co2 N141 N142 -83.3(5) 3_675 .
N131 Co2 N141 N142 -174.0(7) . .
N131 Co2 N141 N142 -174.8(6) 2_765 .
N141 Co2 N141 N142 -7.2(6) 2_765 .
N141 Co2 N141 N142 99.4(4) 3_675 .
C145 N141 N142 C143 -1.5(5) . .
Co2 N141 N142 C143 162.1(4) . .
C145 N141 N142 C146 179.9(4) . .
Co2 N141 N142 C146 -16.5(8) . .
N141 N142 C143 C144 0.7(6) . .
C146 N142 C143 C144 179.2(5) . .
N142 C143 C144 C145 0.4(6) . .
N142 N141 C145 C144 1.7(6) . .
Co2 N141 C145 C144 -167.0(3) . .
N142 N141 C145 C136 -178.0(4) . 2_765
Co2 N141 C145 C136 13.2(6) . 2_765
C143 C144 C145 N141 -1.4(6) . .
C143 C144 C145 C136 178.3(5) . 2_765
C143 N142 C146 C151 -92.7(7) . .
N141 N142 C146 C151 85.8(6) . .
N142 C146 C151 C152 10.8(8) . .
N142 C146 C151 C156 -166.2(5) . .
C156 C151 C152 C153 -0.1(8) . .
C146 C151 C152 C153 -177.0(5) . .
C151 C152 C153 C154 3.3(8) . .
C152 C153 C154 C155 -3.2(7) . .
C153 C154 C155 C164 178.4(5) . .
C153 C154 C155 C156 -0.2(7) . .
C154 C155 C156 C161 -178.1(5) . .
C164 C155 C156 C161 3.2(7) . .
C154 C155 C156 C151 3.3(7) . .
C164 C155 C156 C151 -175.4(4) . .
C152 C151 C156 C161 178.3(5) . .
C146 C151 C156 C161 -4.6(7) . .
C152 C151 C156 C155 -3.1(7) . .
C146 C151 C156 C155 173.9(5) . .
C155 C156 C161 C162 -4.0(8) . .
C151 C156 C161 C162 174.6(5) . .
C156 C161 C162 C163 1.9(8) . .
C161 C162 C163 C164 1.0(8) . .
C162 C163 C164 C155 -1.7(8) . .
C162 C163 C164 C126 -179.3(5) . .
C154 C155 C164 C163 -179.0(5) . .
C156 C155 C164 C163 -0.4(7) . .
C154 C155 C164 C126 -1.4(7) . .
C156 C155 C164 C126 177.2(4) . .
N122 C126 C164 C163 -8.4(7) . .
N122 C126 C164 C155 174.0(4) . .
N111 Co1 N211 C212 -142.7(12) . .
N121 Co1 N211 C212 -87.7(4) . .
N231 Co1 N211 C212 2.7(4) . .
N241 Co1 N211 C212 78.5(4) . .
N221 Co1 N211 C212 175.4(5) . .
N111 Co1 N211 C216 40.6(14) . .
N121 Co1 N211 C216 95.7(4) . .
N231 Co1 N211 C216 -173.9(4) . .
N241 Co1 N211 C216 -98.1(4) . .
N221 Co1 N211 C216 -1.2(3) . .
C216 N211 C212 C213 -0.2(8) . .
Co1 N211 C212 C213 -176.8(4) . .
N211 C212 C213 C214 0.1(8) . .
C212 C213 C214 C215 0.7(8) . .
C213 C214 C215 C216 -1.2(8) . .
C212 N211 C216 C215 -0.3(7) . .
Co1 N211 C216 C215 176.6(4) . .
C212 N211 C216 C225 179.9(5) . .
Co1 N211 C216 C225 -3.1(6) . .
C214 C215 C216 N211 1.1(8) . .
C214 C215 C216 C225 -179.2(5) . .
N211 Co1 N221 C225 5.5(3) . .
N111 Co1 N221 C225 -169.3(3) . .
N121 Co1 N221 C225 -92.1(3) . .
N231 Co1 N221 C225 41.5(9) . .
N241 Co1 N221 C225 92.8(3) . .
N211 Co1 N221 N222 177.4(6) . .
N111 Co1 N221 N222 2.5(6) . .
N121 Co1 N221 N222 79.7(5) . .
N231 Co1 N221 N222 -146.6(7) . .
N241 Co1 N221 N222 -95.4(5) . .
C225 N221 N222 C223 0.7(5) . .
Co1 N221 N222 C223 -171.6(4) . .
C225 N221 N222 C226 178.1(4) . .
Co1 N221 N222 C226 5.9(8) . .
N221 N222 C223 C224 -0.5(6) . .
C226 N222 C223 C224 -177.9(5) . .
N222 C223 C224 C225 0.2(6) . .
N222 N221 C225 C224 -0.6(6) . .
Co1 N221 C225 C224 174.4(4) . .
N222 N221 C225 C216 175.9(4) . .
Co1 N221 C225 C216 -9.1(6) . .
C223 C224 C225 N221 0.2(6) . .
C223 C224 C225 C216 -175.7(5) . .
N211 C216 C225 N221 8.5(7) . .
C215 C216 C225 N221 -171.3(5) . .
N211 C216 C225 C224 -175.8(5) . .
C215 C216 C225 C224 4.5(9) . .
N221 N222 C226 C264 -83.1(6) . .
C223 N222 C226 C264 94.0(6) . .
N211 Co1 N231 C232 -93.2(5) . .
N111 Co1 N231 C232 82.5(5) . .
N121 Co1 N231 C232 6.2(5) . .
N241 Co1 N231 C232 178.8(5) . .
N221 Co1 N231 C232 -128.2(7) . .
N211 Co1 N231 C236 79.6(4) . .
N111 Co1 N231 C236 -104.7(4) . .
N121 Co1 N231 C236 179.0(4) . .
N241 Co1 N231 C236 -8.4(4) . .
N221 Co1 N231 C236 44.6(9) . .
C236 N231 C232 C233 0.0(8) . .
Co1 N231 C232 C233 172.7(5) . .
N231 C232 C233 C234 0.9(10) . .
C232 C233 C234 C235 -0.7(10) . .
C233 C234 C235 C236 -0.3(10) . .
C234 C235 C236 N231 1.3(9) . .
C234 C235 C236 C245 179.4(6) . .
C232 N231 C236 C235 -1.2(8) . .
Co1 N231 C236 C235 -174.8(5) . .
C232 N231 C236 C245 -179.4(5) . .
Co1 N231 C236 C245 7.0(6) . .
N211 Co1 N241 C245 -84.2(4) . .
N111 Co1 N241 C245 100.8(4) . .
N121 Co1 N241 C245 36.7(8) . .
N231 Co1 N241 C245 8.8(4) . .
N221 Co1 N241 C245 -161.1(4) . .
N211 Co1 N241 N242 84.8(5) . .
N111 Co1 N241 N242 -90.1(5) . .
N121 Co1 N241 N242 -154.2(6) . .
N231 Co1 N241 N242 177.9(5) . .
N221 Co1 N241 N242 7.9(5) . .
C245 N241 N242 C243 -0.3(6) . .
Co1 N241 N242 C243 -169.9(4) . .
C245 N241 N242 C246 179.1(5) . .
Co1 N241 N242 C246 9.4(8) . .
N241 N242 C243 C244 0.8(7) . .
C246 N242 C243 C244 -178.5(5) . .
N242 C243 C244 C245 -0.9(7) . .
N242 N241 C245 C244 -0.3(6) . .
Co1 N241 C245 C244 172.5(4) . .
N242 N241 C245 C236 179.0(4) . .
Co1 N241 C245 C236 -8.2(6) . .
C243 C244 C245 N241 0.7(7) . .
C243 C244 C245 C236 -178.5(6) . .
C235 C236 C245 N241 -177.3(5) . .
N231 C236 C245 N241 0.9(7) . .
C235 C236 C245 C244 1.8(10) . .
N231 C236 C245 C244 -180.0(6) . .
C243 N242 C246 C251 83.6(7) . 11_565
N241 N242 C246 C251 -95.6(6) . 11_565
C256 C251 C252 C253 -2.1(8) . .
C246 C251 C252 C253 179.2(5) 12_655 .
C251 C252 C253 C254 0.9(10) . .
C252 C253 C254 C255 0.3(10) . .
C253 C254 C255 C256 -0.1(8) . .
C253 C254 C255 C264 178.9(6) . .
C254 C255 C256 C261 179.3(5) . .
C264 C255 C256 C261 0.4(8) . .
C254 C255 C256 C251 -1.1(8) . .
C264 C255 C256 C251 179.9(5) . .
C252 C251 C256 C261 -178.2(5) . .
C246 C251 C256 C261 0.5(8) 12_655 .
C252 C251 C256 C255 2.3(8) . .
C246 C251 C256 C255 -179.0(5) 12_655 .
C255 C256 C261 C262 -4.0(8) . .
C251 C256 C261 C262 176.5(5) . .
C256 C261 C262 C263 3.9(9) . .
C261 C262 C263 C264 0.1(9) . .
C262 C263 C264 C255 -3.7(8) . .
C262 C263 C264 C226 176.8(5) . .
C254 C255 C264 C263 -175.5(5) . .
C256 C255 C264 C263 3.4(8) . .
C254 C255 C264 C226 4.0(8) . .
C256 C255 C264 C226 -177.1(5) . .
N222 C226 C264 C263 -0.2(7) . .
N222 C226 C264 C255 -179.6(5) . .
C41 B1 C11 C12 -25.6(5) . .
C31 B1 C11 C12 -144.7(3) . .
C21 B1 C11 C12 92.8(4) . .
C41 B1 C11 C16 156.8(3) . .
C31 B1 C11 C16 37.8(5) . .
C21 B1 C11 C16 -84.8(4) . .
C16 C11 C12 C13 0.0 . .
B1 C11 C12 C13 -177.6(4) . .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C11 0.0 . .
C12 C11 C16 C15 0.0 . .
B1 C11 C16 C15 177.6(4) . .
C41 B1 C21 C22 51.2(4) . .
C11 B1 C21 C22 -68.5(4) . .
C31 B1 C21 C22 167.0(3) . .
C41 B1 C21 C26 -131.3(3) . .
C11 B1 C21 C26 109.0(3) . .
C31 B1 C21 C26 -15.5(5) . .
C26 C21 C22 C23 0.0 . .
B1 C21 C22 C23 177.6(3) . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C21 0.0 . .
C22 C21 C26 C25 0.0 . .
B1 C21 C26 C25 -177.4(4) . .
C41 B1 C31 C32 73.8(4) . .
C11 B1 C31 C32 -163.4(3) . .
C21 B1 C31 C32 -44.9(5) . .
C41 B1 C31 C36 -105.2(3) . .
C11 B1 C31 C36 17.6(5) . .
C21 B1 C31 C36 136.1(3) . .
C36 C31 C32 C33 0.0 . .
B1 C31 C32 C33 -179.1(4) . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C31 0.0 . .
C32 C31 C36 C35 0.0 . .
B1 C31 C36 C35 179.0(4) . .
C11 B1 C41 C42 140.6(3) . .
C31 B1 C41 C42 -94.6(4) . .
C21 B1 C41 C42 25.5(5) . .
C11 B1 C41 C46 -38.4(5) . .
C31 B1 C41 C46 86.3(4) . .
C21 B1 C41 C46 -153.6(3) . .
C46 C41 C42 C43 0.0 . .
B1 C41 C42 C43 -179.0(4) . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C41 0.0 . .
C42 C41 C46 C45 0.0 . .
B1 C41 C46 C45 179.0(4) . .
C61X B2X C51A C52A -84.9(18) . .
C71X B2X C51A C52A 38.1(16) . .
C81X B2X C51A C52A 154.0(12) . .
C51B B2X C51A C52A -100(4) . .
C61X B2X C51A C56A 87.9(18) . .
C71X B2X C51A C56A -149.1(13) . .
C81X B2X C51A C56A -33.1(17) . .
C51B B2X C51A C56A 73(3) . .
C56A C51A C52A C53A 0.0 . .
B2X C51A C52A C53A 173(2) . .
C51A C52A C53A C54A 0.0 . .
C52A C53A C54A C55A 0.0 . .
C53A C54A C55A C56A 0.0 . .
C54A C55A C56A C51A 0.0 . .
C52A C51A C56A C55A 0.0 . .
B2X C51A C56A C55A -173(2) . .
C51A B2X C51B C52B 91(4) . .
C61X B2X C51B C52B -75.7(14) . .
C71X B2X C51B C52B 45.8(17) . .
C81X B2X C51B C52B 170.5(11) . .
C51A B2X C51B C56B -105(4) . .
C61X B2X C51B C56B 87.8(14) . .
C71X B2X C51B C56B -150.7(12) . .
C81X B2X C51B C56B -25.9(16) . .
C56B C51B C52B C53B 0.0 . .
B2X C51B C52B C53B 163.5(18) . .
C51B C52B C53B C54B 0.0 . .
C52B C53B C54B C55B 0.0 . .
C53B C54B C55B C56B 0.0 . .
C54B C55B C56B C51B 0.0 . .
C52B C51B C56B C55B 0.0 . .
B2X C51B C56B C55B -163.2(18) . .
C51A B2X C61X C62X -7.6(17) . .
C71X B2X C61X C62X -122.3(9) . .
C81X B2X C61X C62X 110.9(9) . .
C51B B2X C61X C62X -2.5(13) . .
C51A B2X C61X C66X 174.3(12) . .
C71X B2X C61X C66X 59.6(12) . .
C81X B2X C61X C66X -67.2(11) . .
C51B B2X C61X C66X 179.5(9) . .
C66X C61X C62X C63X 0.0 . .
B2X C61X C62X C63X -178.1(9) . .
C61X C62X C63X C64X 0.0 . .
C62X C63X C64X C65X 0.0 . .
C63X C64X C65X C66X 0.0 . .
C64X C65X C66X C61X 0.0 . .
C62X C61X C66X C65X 0.0 . .
B2X C61X C66X C65X 178.1(9) . .
C51A B2X C71X C72X -146.7(11) . .
C61X B2X C71X C72X -18.3(14) . .
C81X B2X C71X C72X 105.8(11) . .
C51B B2X C71X C72X -132.7(11) . .
C51A B2X C71X C76X 31.9(14) . .
C61X B2X C71X C76X 160.3(8) . .
C81X B2X C71X C76X -75.7(12) . .
C51B B2X C71X C76X 45.9(14) . .
C76X C71X C72X C73X 0.0 . .
B2X C71X C72X C73X 178.5(11) . .
C71X C72X C73X C74X 0.0 . .
C72X C73X C74X C75X 0.0 . .
C73X C74X C75X C76X 0.0 . .
C74X C75X C76X C71X 0.0 . .
C72X C71X C76X C75X 0.0 . .
B2X C71X C76X C75X -178.6(11) . .
C51A B2X C81X C82X 123.1(11) . .
C61X B2X C81X C82X -6.3(12) . .
C71X B2X C81X C82X -133.2(8) . .
C51B B2X C81X C82X 103.2(12) . .
C51A B2X C81X C86X -53.3(14) . .
C61X B2X C81X C86X 177.3(7) . .
C71X B2X C81X C86X 50.3(13) . .
C51B B2X C81X C86X -73.2(13) . .
C86X C81X C82X C83X 0.0 . .
B2X C81X C82X C83X -176.4(9) . .
C81X C82X C83X C84X 0.0 . .
C82X C83X C84X C85X 0.0 . .
C83X C84X C85X C86X 0.0 . .
C84X C85X C86X C81X 0.0 . .
C82X C81X C86X C85X 0.0 . .
B2X C81X C86X C85X 176.4(9) . .
C81Y B2Y C51Y C52Y 28.0(17) . .
C71Y B2Y C51Y C52Y 145.1(9) . .
C61Y B2Y C51Y C52Y -96.4(11) . .
C81Y B2Y C51Y C56Y -154.9(10) . .
C71Y B2Y C51Y C56Y -37.8(16) . .
C61Y B2Y C51Y C56Y 80.7(12) . .
C56Y C51Y C52Y C53Y 0.0 . .
B2Y C51Y C52Y C53Y 177.1(12) . .
C51Y C52Y C53Y C54Y 0.0 . .
C52Y C53Y C54Y C55Y 0.0 . .
C53Y C54Y C55Y C56Y 0.0 . .
C54Y C55Y C56Y C51Y 0.0 . .
C52Y C51Y C56Y C55Y 0.0 . .
B2Y C51Y C56Y C55Y -177.0(12) . .
C51Y B2Y C61Y C62Y -74.6(12) . .
C81Y B2Y C61Y C62Y 161.6(9) . .
C71Y B2Y C61Y C62Y 43.0(15) . .
C51Y B2Y C61Y C66Y 96.8(11) . .
C81Y B2Y C61Y C66Y -27.1(16) . .
C71Y B2Y C61Y C66Y -145.7(9) . .
C66Y C61Y C62Y C63Y 0.0 . .
B2Y C61Y C62Y C63Y 171.3(11) . .
C61Y C62Y C63Y C64Y 0.0 . .
C62Y C63Y C64Y C65Y 0.0 . .
C63Y C64Y C65Y C66Y 0.0 . .
C64Y C65Y C66Y C61Y 0.0 . .
C62Y C61Y C66Y C65Y 0.0 . .
B2Y C61Y C66Y C65Y -171.3(11) . .
C51Y B2Y C71Y C72Y -55.3(14) . .
C81Y B2Y C71Y C72Y 68.3(12) . .
C61Y B2Y C71Y C72Y -166.4(9) . .
C51Y B2Y C71Y C76Y 127.9(11) . .
C81Y B2Y C71Y C76Y -108.5(10) . .
C61Y B2Y C71Y C76Y 16.9(16) . .
C76Y C71Y C72Y C73Y 0.0 . .
B2Y C71Y C72Y C73Y -176.9(10) . .
C71Y C72Y C73Y C74Y 0.0 . .
C72Y C73Y C74Y C75Y 0.0 . .
C73Y C74Y C75Y C76Y 0.0 . .
C74Y C75Y C76Y C71Y 0.0 . .
C72Y C71Y C76Y C75Y 0.0 . .
B2Y C71Y C76Y C75Y 176.7(11) . .
C51Y B2Y C81Y C82Y 38.9(16) . .
C71Y B2Y C81Y C82Y -82.2(11) . .
C61Y B2Y C81Y C82Y 154.7(9) . .
C51Y B2Y C81Y C86Y -147.0(10) . .
C71Y B2Y C81Y C86Y 91.9(11) . .
C61Y B2Y C81Y C86Y -31.2(16) . .
C86Y C81Y C82Y C83Y 0.0 . .
B2Y C81Y C82Y C83Y 174.3(11) . .
C81Y C82Y C83Y C84Y 0.0 . .
C82Y C83Y C84Y C85Y 0.0 . .
C83Y C84Y C85Y C86Y 0.0 . .
C84Y C85Y C86Y C81Y 0.0 . .
C82Y C81Y C86Y C85Y 0.0 . .
B2Y C81Y C86Y C85Y -173.9(12) . .
