#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303912.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_4303912
loop_
_publ_author_name
'Adel M. Najar'
'Ian S. Tidmarsh'
'Harry Adams'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
Cubes, Squares, and Books: A Simple Transition Metal/Bridging Ligand
Combination Can Lead to a Surprising Range of Structural Types with the
Same Metal/Ligand Proportions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11871
_journal_page_last               11881
_journal_paper_doi               10.1021/ic901892y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C306 H296 B16 Co8 F64 N90 O37'
_chemical_formula_weight         7686.73
_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                113.727(6)
_cell_angle_beta                 109.603(7)
_cell_angle_gamma                101.195(6)
_cell_formula_units_Z            1
_cell_length_a                   22.870(3)
_cell_length_b                   23.585(3)
_cell_length_c                   25.043(3)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.32
_cell_volume                     10768(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            168272
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3930
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.923
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2242
_refine_ls_number_reflns         48594
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.1153
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3283
_refine_ls_wR_factor_ref         0.3556
_reflns_number_gt                29027
_reflns_number_total             48594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901892y_si_001_1.cif
_cod_data_source_block           imw1250p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303912
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 0.19501(3) 0.13200(3) 0.29809(3) 0.02444(16) Uani 1 1 d . . .
Co2 Co -0.31069(3) 0.06580(3) 0.19210(3) 0.02606(17) Uani 1 1 d . . .
Co3 Co 0.30614(4) 0.36624(4) 0.79829(3) 0.03126(18) Uani 1 1 d . . .
Co4 Co 0.18362(3) -0.28482(3) 0.34650(3) 0.02327(16) Uani 1 1 d . . .
N111 N 0.2068(2) 0.0405(2) 0.24325(19) 0.0246(8) Uani 1 1 d . . .
C112 C 0.1648(3) 0.0066(3) 0.1783(2) 0.0294(11) Uani 1 1 d . . .
C113 C 0.1713(3) -0.0477(3) 0.1332(3) 0.0378(13) Uani 1 1 d . . .
H113 H 0.1409 -0.0711 0.0876 0.045 Uiso 1 1 calc R . .
C114 C 0.2232(3) -0.0660(3) 0.1573(3) 0.0453(14) Uani 1 1 d . . .
H114 H 0.2299 -0.1017 0.1278 0.054 Uiso 1 1 calc R . .
C115 C 0.2660(3) -0.0329(3) 0.2243(3) 0.0360(12) Uani 1 1 d . . .
H115 H 0.3011 -0.0462 0.2415 0.043 Uiso 1 1 calc R . .
C116 C 0.2554(2) 0.0211(3) 0.2655(3) 0.0287(10) Uani 1 1 d . . .
H116 H 0.2845 0.0446 0.3114 0.034 Uiso 1 1 calc R . .
N121 N 0.0532(2) 0.0919(2) 0.1744(2) 0.0275(9) Uani 1 1 d . . .
N122 N 0.10584(19) 0.0793(2) 0.2056(2) 0.0258(9) Uani 1 1 d . . .
C123 C 0.1097(2) 0.0286(3) 0.1574(2) 0.0275(10) Uani 1 1 d . . .
C124 C 0.0595(3) 0.0087(3) 0.0956(3) 0.0349(12) Uani 1 1 d . . .
H124 H 0.0517 -0.0251 0.0541 0.042 Uiso 1 1 calc R . .
C125 C 0.0243(3) 0.0485(3) 0.1079(3) 0.0369(13) Uani 1 1 d . . .
H125 H -0.0141 0.0466 0.0757 0.044 Uiso 1 1 calc R . .
C126 C 0.0235(3) 0.1301(3) 0.2108(3) 0.0292(11) Uani 1 1 d . . .
H12A H -0.0019 0.1481 0.1856 0.035 Uiso 1 1 calc R . .
H12B H 0.0597 0.1687 0.2531 0.035 Uiso 1 1 calc R . .
N131 N -0.3830(2) 0.0044(2) 0.2026(2) 0.0312(10) Uani 1 1 d . . .
C132 C -0.3571(3) -0.0159(3) 0.2456(3) 0.0324(12) Uani 1 1 d . . .
C133 C -0.3982(3) -0.0584(3) 0.2556(3) 0.0382(13) Uani 1 1 d . . .
H133 H -0.3790 -0.0709 0.2870 0.046 Uiso 1 1 calc R . .
C134 C -0.4667(3) -0.0820(3) 0.2195(3) 0.0471(16) Uani 1 1 d . . .
H134 H -0.4955 -0.1117 0.2250 0.057 Uiso 1 1 calc R . .
C135 C -0.4930(3) -0.0621(3) 0.1753(3) 0.0482(16) Uani 1 1 d . . .
H135 H -0.5402 -0.0767 0.1503 0.058 Uiso 1 1 calc R . .
C136 C -0.4482(3) -0.0197(3) 0.1684(3) 0.0407(13) Uani 1 1 d . . .
H136 H -0.4663 -0.0075 0.1364 0.049 Uiso 1 1 calc R . .
N141 N -0.1843(2) 0.0756(2) 0.3133(2) 0.0258(9) Uani 1 1 d . . .
N142 N -0.2481(2) 0.05302(19) 0.26901(19) 0.0243(8) Uani 1 1 d . . .
C143 C -0.2832(2) 0.0141(2) 0.2841(2) 0.0277(10) Uani 1 1 d . . .
C144 C -0.2408(3) 0.0109(3) 0.3370(3) 0.0325(11) Uani 1 1 d . . .
H144 H -0.2530 -0.0133 0.3566 0.039 Uiso 1 1 calc R . .
C145 C -0.1777(3) 0.0506(2) 0.3541(2) 0.0289(11) Uani 1 1 d . . .
H145 H -0.1368 0.0589 0.3884 0.035 Uiso 1 1 calc R . .
C146 C -0.1280(2) 0.1214(2) 0.3152(2) 0.0267(10) Uani 1 1 d . . .
H14A H -0.0924 0.1507 0.3613 0.032 Uiso 1 1 calc R . .
H14B H -0.1443 0.1503 0.2994 0.032 Uiso 1 1 calc R . .
C151 C -0.0227(2) 0.0895(2) 0.2241(2) 0.0254(10) Uani 1 1 d . . .
C152 C -0.0552(2) 0.1196(3) 0.2589(2) 0.0249(10) Uani 1 1 d . . .
H152 H -0.0481 0.1653 0.2731 0.030 Uiso 1 1 calc R . .
C153 C -0.0980(2) 0.0839(2) 0.2733(2) 0.0239(10) Uani 1 1 d . . .
C154 C -0.1095(2) 0.0161(2) 0.2518(2) 0.0267(10) Uani 1 1 d . . .
H154 H -0.1383 -0.0088 0.2613 0.032 Uiso 1 1 calc R . .
C155 C -0.0777(2) -0.0145(3) 0.2158(3) 0.0311(11) Uani 1 1 d . . .
H155 H -0.0854 -0.0605 0.2005 0.037 Uiso 1 1 calc R . .
C156 C -0.0352(2) 0.0220(3) 0.2026(2) 0.0304(11) Uani 1 1 d . . .
H156 H -0.0141 0.0005 0.1784 0.037 Uiso 1 1 calc R . .
N211 N 0.2477(2) 0.1725(2) 0.2566(2) 0.0310(9) Uani 1 1 d . . .
C212 C 0.3162(3) 0.1936(3) 0.2883(3) 0.0336(12) Uani 1 1 d . . .
C213 C 0.3560(3) 0.2139(3) 0.2638(3) 0.0452(15) Uani 1 1 d . . .
H213 H 0.4033 0.2274 0.2862 0.054 Uiso 1 1 calc R . .
C214 C 0.3263(3) 0.2143(3) 0.2055(3) 0.0488(16) Uani 1 1 d . . .
H214 H 0.3530 0.2268 0.1870 0.059 Uiso 1 1 calc R . .
C215 C 0.2580(3) 0.1965(3) 0.1750(3) 0.0420(14) Uani 1 1 d . . .
H215 H 0.2372 0.1984 0.1363 0.050 Uiso 1 1 calc R . .
C216 C 0.2196(3) 0.1756(3) 0.2017(3) 0.0351(12) Uani 1 1 d . . .
H216 H 0.1723 0.1632 0.1806 0.042 Uiso 1 1 calc R . .
N221 N 0.3377(2) 0.1774(2) 0.4267(2) 0.0312(9) Uani 1 1 d . . .
N222 N 0.2987(2) 0.1740(2) 0.3702(2) 0.0279(9) Uani 1 1 d . . .
C223 C 0.3426(3) 0.1920(3) 0.3494(3) 0.0338(12) Uani 1 1 d . . .
C224 C 0.4083(3) 0.2070(3) 0.3924(3) 0.0397(13) Uani 1 1 d . . .
H224 H 0.4479 0.2209 0.3888 0.048 Uiso 1 1 calc R . .
C225 C 0.4029(3) 0.1970(3) 0.4413(3) 0.0391(13) Uani 1 1 d . . .
H225 H 0.4388 0.2029 0.4786 0.047 Uiso 1 1 calc R . .
C226 C 0.3089(3) 0.1695(3) 0.4686(3) 0.0345(12) Uani 1 1 d . . .
H22A H 0.3376 0.1562 0.4971 0.041 Uiso 1 1 calc R . .
H22B H 0.2640 0.1328 0.4405 0.041 Uiso 1 1 calc R . .
N231 N 0.2852(2) 0.4520(2) 0.8477(2) 0.0393(11) Uani 1 1 d . . .
C232 C 0.2419(3) 0.4664(3) 0.8079(3) 0.0392(13) Uani 1 1 d . . .
C233 C 0.2228(4) 0.5197(3) 0.8335(4) 0.0584(19) Uani 1 1 d . . .
H233 H 0.1923 0.5297 0.8055 0.070 Uiso 1 1 calc R . .
C234 C 0.2500(4) 0.5580(4) 0.9019(4) 0.063(2) Uani 1 1 d . . .
H234 H 0.2387 0.5953 0.9209 0.076 Uiso 1 1 calc R . .
C235 C 0.2924(4) 0.5424(4) 0.9415(4) 0.063(2) Uani 1 1 d . . .
H235 H 0.3098 0.5673 0.9879 0.076 Uiso 1 1 calc R . .
C236 C 0.3095(3) 0.4896(3) 0.9125(3) 0.0484(15) Uani 1 1 d . . .
H236 H 0.3402 0.4793 0.9401 0.058 Uiso 1 1 calc R . .
N241 N 0.2008(2) 0.3359(2) 0.6514(2) 0.0308(9) Uani 1 1 d . . .
N242 N 0.2330(2) 0.3683(2) 0.7179(2) 0.0289(9) Uani 1 1 d . . .
C243 C 0.2165(3) 0.4226(3) 0.7382(3) 0.0328(11) Uani 1 1 d . . .
C244 C 0.1752(3) 0.4256(3) 0.6840(3) 0.0391(13) Uani 1 1 d . . .
H244 H 0.1574 0.4589 0.6844 0.047 Uiso 1 1 calc R . .
C245 C 0.1663(3) 0.3679(3) 0.6295(3) 0.0404(13) Uani 1 1 d . . .
H245 H 0.1402 0.3542 0.5847 0.048 Uiso 1 1 calc R . .
C246 C 0.2075(3) 0.2749(3) 0.6108(3) 0.0317(11) Uani 1 1 d . . .
H24A H 0.1626 0.2427 0.5741 0.038 Uiso 1 1 calc R . .
H24B H 0.2233 0.2545 0.6376 0.038 Uiso 1 1 calc R . .
C251 C 0.3022(3) 0.2327(3) 0.5118(2) 0.0308(11) Uani 1 1 d . . .
C252 C 0.2592(3) 0.2281(3) 0.5389(2) 0.0283(10) Uani 1 1 d . . .
H252 H 0.2320 0.1850 0.5274 0.034 Uiso 1 1 calc R . .
C253 C 0.2543(3) 0.2847(3) 0.5828(2) 0.0295(11) Uani 1 1 d . . .
C254 C 0.2940(3) 0.3485(3) 0.5987(3) 0.0381(13) Uani 1 1 d . . .
H254 H 0.2915 0.3878 0.6280 0.046 Uiso 1 1 calc R . .
C255 C 0.3374(3) 0.3530(3) 0.5704(3) 0.0434(14) Uani 1 1 d . . .
H255 H 0.3647 0.3958 0.5813 0.052 Uiso 1 1 calc R . .
C256 C 0.3408(3) 0.2969(3) 0.5277(3) 0.0380(13) Uani 1 1 d . . .
H256 H 0.3696 0.3011 0.5085 0.046 Uiso 1 1 calc R . .
N311 N 0.1898(2) 0.2249(2) 0.3556(2) 0.0290(9) Uani 1 1 d . . .
C312 C 0.1564(2) 0.2226(3) 0.3909(2) 0.0277(10) Uani 1 1 d . . .
C313 C 0.1560(3) 0.2815(3) 0.4373(3) 0.0349(12) Uani 1 1 d . . .
H313 H 0.1323 0.2793 0.4616 0.042 Uiso 1 1 calc R . .
C314 C 0.1910(3) 0.3427(3) 0.4470(3) 0.0461(15) Uani 1 1 d . . .
H314 H 0.1918 0.3831 0.4781 0.055 Uiso 1 1 calc R . .
C315 C 0.2250(3) 0.3440(3) 0.4101(3) 0.0502(16) Uani 1 1 d . . .
H315 H 0.2490 0.3854 0.4158 0.060 Uiso 1 1 calc R . .
C316 C 0.2234(3) 0.2856(3) 0.3661(3) 0.0391(13) Uani 1 1 d . . .
H316 H 0.2469 0.2874 0.3415 0.047 Uiso 1 1 calc R . .
N321 N 0.0951(2) 0.0496(2) 0.33195(19) 0.0245(8) Uani 1 1 d . . .
N322 N 0.13748(19) 0.10588(19) 0.34185(18) 0.0226(8) Uani 1 1 d . . .
C323 C 0.1222(2) 0.1562(2) 0.3777(2) 0.0237(10) Uani 1 1 d . . .
C324 C 0.0732(3) 0.1330(3) 0.3921(2) 0.0287(11) Uani 1 1 d . . .
H324 H 0.0547 0.1584 0.4171 0.034 Uiso 1 1 calc R . .
C325 C 0.0567(2) 0.0646(3) 0.3620(2) 0.0265(10) Uani 1 1 d . . .
H325 H 0.0239 0.0335 0.3625 0.032 Uiso 1 1 calc R . .
C326 C 0.0984(2) -0.0159(2) 0.2987(2) 0.0247(10) Uani 1 1 d . . .
H32A H 0.1060 -0.0206 0.2608 0.030 Uiso 1 1 calc R . .
H32B H 0.0548 -0.0514 0.2817 0.030 Uiso 1 1 calc R . .
N331 N 0.2529(2) -0.2829(2) 0.4303(2) 0.0261(9) Uani 1 1 d . . .
C332 C 0.3164(3) -0.2396(3) 0.4584(3) 0.0296(11) Uani 1 1 d . . .
C333 C 0.3704(3) -0.2367(3) 0.5074(3) 0.0397(13) Uani 1 1 d . . .
H333 H 0.4146 -0.2056 0.5254 0.048 Uiso 1 1 calc R . .
C334 C 0.3571(3) -0.2821(3) 0.5298(3) 0.0422(14) Uani 1 1 d . . .
H334 H 0.3924 -0.2834 0.5622 0.051 Uiso 1 1 calc R . .
C335 C 0.2915(3) -0.3241(3) 0.5031(3) 0.0427(14) Uani 1 1 d . . .
H335 H 0.2809 -0.3531 0.5189 0.051 Uiso 1 1 calc R . .
C336 C 0.2401(3) -0.3243(3) 0.4525(3) 0.0346(12) Uani 1 1 d . . .
H336 H 0.1953 -0.3545 0.4338 0.042 Uiso 1 1 calc R . .
N341 N 0.2967(2) -0.1533(2) 0.3698(2) 0.0287(9) Uani 1 1 d . . .
N342 N 0.2727(2) -0.19930(19) 0.3843(2) 0.0261(9) Uani 1 1 d . . .
C343 C 0.3268(3) -0.1932(3) 0.4328(2) 0.0293(11) Uani 1 1 d . . .
C344 C 0.3845(3) -0.1434(3) 0.4507(3) 0.0354(12) Uani 1 1 d . . .
H344 H 0.4287 -0.1298 0.4835 0.042 Uiso 1 1 calc R . .
C345 C 0.3635(3) -0.1174(3) 0.4098(3) 0.0385(13) Uani 1 1 d . . .
H345 H 0.3908 -0.0814 0.4098 0.046 Uiso 1 1 calc R . .
C346 C 0.2528(3) -0.1383(3) 0.3242(3) 0.0296(11) Uani 1 1 d . . .
H34A H 0.2138 -0.1801 0.2885 0.036 Uiso 1 1 calc R . .
H34B H 0.2776 -0.1222 0.3041 0.036 Uiso 1 1 calc R . .
C351 C 0.1536(2) -0.0254(2) 0.3438(2) 0.0253(10) Uani 1 1 d . . .
C352 C 0.1772(2) -0.0749(2) 0.3161(2) 0.0233(10) Uani 1 1 d . . .
H352 H 0.1589 -0.1012 0.2698 0.028 Uiso 1 1 calc R . .
C353 C 0.2273(2) -0.0856(2) 0.3568(2) 0.0256(10) Uani 1 1 d . . .
C354 C 0.2550(3) -0.0463(2) 0.4253(2) 0.0274(10) Uani 1 1 d . . .
H354 H 0.2902 -0.0525 0.4530 0.033 Uiso 1 1 calc R . .
C355 C 0.2305(3) 0.0016(2) 0.4524(2) 0.0297(11) Uani 1 1 d . . .
H355 H 0.2477 0.0270 0.4987 0.036 Uiso 1 1 calc R . .
C356 C 0.1805(3) 0.0123(3) 0.4111(2) 0.0295(11) Uani 1 1 d . . .
H356 H 0.1650 0.0460 0.4298 0.035 Uiso 1 1 calc R . .
N411 N -0.3837(2) 0.0749(2) 0.1153(2) 0.0317(9) Uani 1 1 d . . .
C412 C -0.3942(3) 0.0345(3) 0.0543(3) 0.0340(12) Uani 1 1 d . . .
C413 C -0.4268(3) 0.0430(3) 0.0023(3) 0.0404(13) Uani 1 1 d . . .
H413 H -0.4320 0.0145 -0.0401 0.049 Uiso 1 1 calc R . .
C414 C -0.4521(3) 0.0937(3) 0.0125(3) 0.0456(15) Uani 1 1 d . . .
H414 H -0.4747 0.1005 -0.0226 0.055 Uiso 1 1 calc R . .
C415 C -0.4432(3) 0.1339(3) 0.0753(3) 0.0500(16) Uani 1 1 d . . .
H415 H -0.4609 0.1680 0.0839 0.060 Uiso 1 1 calc R . .
C416 C -0.4079(3) 0.1237(3) 0.1258(3) 0.0414(13) Uani 1 1 d . . .
H416 H -0.4008 0.1521 0.1690 0.050 Uiso 1 1 calc R . .
N421 N -0.3144(2) -0.0732(2) 0.0786(2) 0.0303(9) Uani 1 1 d . . .
N422 N -0.3335(2) -0.0216(2) 0.0996(2) 0.0278(9) Uani 1 1 d . . .
C423 C -0.3682(2) -0.0190(3) 0.0468(3) 0.0313(11) Uani 1 1 d . . .
C424 C -0.3735(3) -0.0713(3) -0.0099(3) 0.0373(12) Uani 1 1 d . . .
H424 H -0.3965 -0.0812 -0.0539 0.045 Uiso 1 1 calc R . .
C425 C -0.3383(3) -0.1050(3) 0.0120(3) 0.0384(13) Uani 1 1 d . . .
H425 H -0.3319 -0.1431 -0.0141 0.046 Uiso 1 1 calc R . .
C426 C -0.2759(3) -0.0923(3) 0.1230(3) 0.0330(11) Uani 1 1 d . . .
H42A H -0.2411 -0.0510 0.1640 0.040 Uiso 1 1 calc R . .
H42B H -0.2526 -0.1182 0.1026 0.040 Uiso 1 1 calc R . .
N431 N 0.3827(2) 0.4211(2) 0.7855(2) 0.0396(11) Uani 1 1 d . . .
C432 C 0.4059(3) 0.3831(3) 0.7477(3) 0.0409(13) Uani 1 1 d . . .
C433 C 0.4537(4) 0.4111(4) 0.7342(4) 0.0609(19) Uani 1 1 d . . .
H433 H 0.4717 0.3839 0.7101 0.073 Uiso 1 1 calc R . .
C434 C 0.4755(5) 0.4785(4) 0.7555(5) 0.084(3) Uani 1 1 d . . .
H434 H 0.5066 0.4978 0.7442 0.101 Uiso 1 1 calc R . .
C435 C 0.4507(5) 0.5187(4) 0.7944(6) 0.090(3) Uani 1 1 d . . .
H435 H 0.4644 0.5654 0.8098 0.108 Uiso 1 1 calc R . .
C436 C 0.4063(4) 0.4878(3) 0.8092(4) 0.0580(18) Uani 1 1 d . . .
H436 H 0.3914 0.5147 0.8374 0.070 Uiso 1 1 calc R . .
N441 N 0.3145(2) 0.2220(2) 0.7121(2) 0.0337(10) Uani 1 1 d . . .
N442 N 0.3333(2) 0.2897(2) 0.7426(2) 0.0334(10) Uani 1 1 d . . .
C443 C 0.3779(3) 0.3111(3) 0.7235(3) 0.0354(12) Uani 1 1 d . . .
C444 C 0.3874(3) 0.2579(3) 0.6819(3) 0.0425(14) Uani 1 1 d . . .
H444 H 0.4159 0.2598 0.6619 0.051 Uiso 1 1 calc R . .
C445 C 0.3472(3) 0.2019(3) 0.6756(3) 0.0413(13) Uani 1 1 d . . .
H445 H 0.3429 0.1572 0.6503 0.050 Uiso 1 1 calc R . .
C446 C 0.2744(3) 0.1817(3) 0.7275(3) 0.0363(12) Uani 1 1 d . . .
H44A H 0.2495 0.1357 0.6891 0.044 Uiso 1 1 calc R . .
H44B H 0.2409 0.2005 0.7353 0.044 Uiso 1 1 calc R . .
C451 C -0.3168(3) -0.1330(3) 0.1404(3) 0.0330(11) Uani 1 1 d . . .
C452 C -0.2822(3) -0.1402(2) 0.1945(3) 0.0290(11) Uani 1 1 d . . .
H452 H -0.2347 -0.1181 0.2188 0.035 Uiso 1 1 calc R . .
C453 C -0.3153(3) -0.1783(3) 0.2127(3) 0.0335(12) Uani 1 1 d . . .
C454 C -0.3856(3) -0.2112(3) 0.1771(3) 0.0401(13) Uani 1 1 d . . .
H454 H -0.4093 -0.2372 0.1896 0.048 Uiso 1 1 calc R . .
C455 C -0.4198(3) -0.2050(3) 0.1236(3) 0.0407(13) Uani 1 1 d . . .
H455 H -0.4672 -0.2278 0.0988 0.049 Uiso 1 1 calc R . .
C456 C -0.3857(3) -0.1658(3) 0.1054(3) 0.0374(12) Uani 1 1 d . . .
H456 H -0.4101 -0.1618 0.0690 0.045 Uiso 1 1 calc R . .
N511 N -0.2330(2) 0.1245(2) 0.1844(2) 0.0272(9) Uani 1 1 d . . .
C512 C -0.2135(3) 0.1911(3) 0.2203(3) 0.0321(11) Uani 1 1 d . . .
C513 C -0.1653(3) 0.2354(3) 0.2189(3) 0.0467(15) Uani 1 1 d . . .
H513 H -0.1525 0.2825 0.2445 0.056 Uiso 1 1 calc R . .
C514 C -0.1361(3) 0.2097(3) 0.1794(3) 0.0496(16) Uani 1 1 d . . .
H514 H -0.1018 0.2391 0.1787 0.059 Uiso 1 1 calc R . .
C515 C -0.1569(3) 0.1412(3) 0.1408(3) 0.0379(13) Uani 1 1 d . . .
H515 H -0.1389 0.1228 0.1118 0.046 Uiso 1 1 calc R . .
C516 C -0.2047(3) 0.1003(3) 0.1456(2) 0.0303(11) Uani 1 1 d . . .
H516 H -0.2181 0.0531 0.1204 0.036 Uiso 1 1 calc R . .
N521 N -0.3177(2) 0.2003(2) 0.2984(2) 0.0311(10) Uani 1 1 d . . .
N522 N -0.2918(2) 0.1657(2) 0.2598(2) 0.0292(9) Uani 1 1 d . . .
C523 C -0.2464(3) 0.2141(3) 0.2616(2) 0.0305(11) Uani 1 1 d . . .
C524 C -0.2429(3) 0.2773(3) 0.3013(3) 0.0367(12) Uani 1 1 d . . .
H524 H -0.2147 0.3192 0.3111 0.044 Uiso 1 1 calc R . .
C525 C -0.2891(3) 0.2659(3) 0.3231(3) 0.0366(12) Uani 1 1 d . . .
H525 H -0.2990 0.2993 0.3514 0.044 Uiso 1 1 calc R . .
C526 C -0.3676(3) 0.1641(3) 0.3098(3) 0.0338(12) Uani 1 1 d . . .
H52A H -0.4008 0.1230 0.2678 0.041 Uiso 1 1 calc R . .
H52B H -0.3917 0.1925 0.3250 0.041 Uiso 1 1 calc R . .
N531 N 0.11774(19) -0.28159(19) 0.26521(19) 0.0227(8) Uani 1 1 d . . .
C532 C 0.0849(2) -0.2395(2) 0.2795(2) 0.0246(10) Uani 1 1 d . . .
C533 C 0.0392(3) -0.2347(3) 0.2312(2) 0.0294(11) Uani 1 1 d . . .
H533 H 0.0169 -0.2050 0.2421 0.035 Uiso 1 1 calc R . .
C534 C 0.0256(3) -0.2735(3) 0.1665(3) 0.0362(12) Uani 1 1 d . . .
H534 H -0.0060 -0.2706 0.1326 0.043 Uiso 1 1 calc R . .
C535 C 0.0582(3) -0.3160(3) 0.1519(3) 0.0379(13) Uani 1 1 d . . .
H535 H 0.0495 -0.3429 0.1078 0.046 Uiso 1 1 calc R . .
C536 C 0.1033(3) -0.3191(3) 0.2016(3) 0.0335(12) Uani 1 1 d . . .
H536 H 0.1254 -0.3490 0.1911 0.040 Uiso 1 1 calc R . .
N541 N 0.1396(2) -0.1852(2) 0.44795(19) 0.0237(8) Uani 1 1 d . . .
N542 N 0.1362(2) -0.22312(19) 0.38861(19) 0.0228(8) Uani 1 1 d . . .
C543 C 0.1055(3) -0.1442(3) 0.4447(3) 0.0320(11) Uani 1 1 d . . .
H543 H 0.1002 -0.1138 0.4799 0.038 Uiso 1 1 calc R . .
C544 C 0.0802(2) -0.1541(2) 0.3824(2) 0.0270(10) Uani 1 1 d . . .
H544 H 0.0552 -0.1320 0.3659 0.032 Uiso 1 1 calc R . .
C545 C 0.0995(2) -0.2046(2) 0.3482(2) 0.0224(9) Uani 1 1 d . . .
C546 C 0.1667(2) -0.1977(2) 0.5019(2) 0.0258(10) Uani 1 1 d . . .
H54A H 0.1572 -0.2462 0.4831 0.031 Uiso 1 1 calc R . .
H54B H 0.1424 -0.1863 0.5283 0.031 Uiso 1 1 calc R . .
C551 C 0.2403(2) -0.1600(2) 0.5468(2) 0.0259(10) Uani 1 1 d . . .
C552 C 0.2682(3) -0.1769(3) 0.5958(2) 0.0282(10) Uani 1 1 d . . .
H552 H 0.2404 -0.2101 0.5985 0.034 Uiso 1 1 calc R . .
C553 C 0.3360(3) -0.1445(3) 0.6393(2) 0.0295(11) Uani 1 1 d . . .
C554 C 0.3779(3) -0.0961(3) 0.6358(3) 0.0348(12) Uani 1 1 d . . .
H554 H 0.4246 -0.0751 0.6650 0.042 Uiso 1 1 calc R . .
C555 C 0.3499(3) -0.0788(3) 0.5886(3) 0.0365(12) Uani 1 1 d . . .
H555 H 0.3776 -0.0448 0.5866 0.044 Uiso 1 1 calc R . .
C556 C 0.2820(3) -0.1108(2) 0.5445(2) 0.0285(11) Uani 1 1 d . . .
H556 H 0.2639 -0.0989 0.5124 0.034 Uiso 1 1 calc R . .
N611 N 0.3775(2) 0.3747(2) 0.8867(2) 0.0387(11) Uani 1 1 d . . .
C612 C 0.3504(3) 0.3430(3) 0.9119(3) 0.0412(13) Uani 1 1 d . . .
C613 C 0.3885(4) 0.3406(4) 0.9669(3) 0.0543(17) Uani 1 1 d . . .
H613 H 0.3676 0.3186 0.9841 0.065 Uiso 1 1 calc R . .
C614 C 0.4584(4) 0.3717(4) 0.9961(3) 0.067(2) Uani 1 1 d . . .
H614 H 0.4862 0.3696 1.0327 0.080 Uiso 1 1 calc R . .
C615 C 0.4865(4) 0.4052(4) 0.9713(3) 0.0595(19) Uani 1 1 d . . .
H615 H 0.5337 0.4281 0.9915 0.071 Uiso 1 1 calc R . .
C616 C 0.4448(3) 0.4050(3) 0.9165(3) 0.0498(16) Uani 1 1 d . . .
H616 H 0.4646 0.4274 0.8990 0.060 Uiso 1 1 calc R . .
N621 N 0.1793(2) 0.2723(2) 0.7970(2) 0.0369(11) Uani 1 1 d . . .
N622 N 0.2434(2) 0.3096(2) 0.8208(2) 0.0354(10) Uani 1 1 d . . .
C623 C 0.2766(3) 0.3085(3) 0.8763(3) 0.0397(13) Uani 1 1 d . . .
C624 C 0.2306(3) 0.2684(3) 0.8853(3) 0.0452(15) Uani 1 1 d . . .
H624 H 0.2404 0.2589 0.9200 0.054 Uiso 1 1 calc R . .
C625 C 0.1702(3) 0.2465(3) 0.8348(3) 0.0462(15) Uani 1 1 d . . .
H625 H 0.1288 0.2183 0.8268 0.055 Uiso 1 1 calc R . .
C626 C 0.1263(3) 0.2672(3) 0.7401(3) 0.0370(12) Uani 1 1 d . . .
H62A H 0.0884 0.2237 0.7168 0.044 Uiso 1 1 calc R . .
H62B H 0.1442 0.2680 0.7093 0.044 Uiso 1 1 calc R . .
N631 N 0.2234(2) -0.3516(2) 0.2933(2) 0.0309(9) Uani 1 1 d . . .
C632 C 0.1953(3) -0.4163(3) 0.2742(3) 0.0314(11) Uani 1 1 d . . .
C633 C 0.2186(3) -0.4643(3) 0.2456(3) 0.0427(14) Uani 1 1 d . . .
H633 H 0.1967 -0.5098 0.2320 0.051 Uiso 1 1 calc R . .
C634 C 0.2736(3) -0.4449(3) 0.2373(3) 0.0522(17) Uani 1 1 d . . .
H634 H 0.2915 -0.4765 0.2192 0.063 Uiso 1 1 calc R . .
C635 C 0.3033(3) -0.3775(3) 0.2559(3) 0.0509(16) Uani 1 1 d . . .
H635 H 0.3407 -0.3628 0.2494 0.061 Uiso 1 1 calc R . .
C636 C 0.2766(3) -0.3333(3) 0.2839(3) 0.0378(13) Uani 1 1 d . . .
H636 H 0.2969 -0.2876 0.2972 0.045 Uiso 1 1 calc R . .
N641 N 0.0653(2) -0.4116(2) 0.3206(2) 0.0318(10) Uani 1 1 d . . .
N642 N 0.1156(2) -0.3835(2) 0.3122(2) 0.0280(9) Uani 1 1 d . . .
C643 C 0.1368(3) -0.4326(3) 0.2867(3) 0.0326(11) Uani 1 1 d . . .
C644 C 0.0991(4) -0.4923(3) 0.2783(3) 0.0526(17) Uani 1 1 d . . .
H644 H 0.1040 -0.5342 0.2616 0.063 Uiso 1 1 calc R . .
C645 C 0.0531(4) -0.4769(3) 0.2999(3) 0.0515(17) Uani 1 1 d . . .
H645 H 0.0189 -0.5069 0.3001 0.062 Uiso 1 1 calc R . .
C646 C 0.0211(3) -0.3773(3) 0.3367(3) 0.0351(12) Uani 1 1 d . . .
H64A H 0.0490 -0.3309 0.3736 0.042 Uiso 1 1 calc R . .
H64B H -0.0054 -0.4006 0.3512 0.042 Uiso 1 1 calc R . .
C651 C -0.1001(3) -0.3234(3) 0.2416(3) 0.0379(13) Uani 1 1 d . . .
C652 C -0.0542(3) -0.3265(3) 0.2926(3) 0.0312(11) Uani 1 1 d . . .
H652 H -0.0418 -0.2953 0.3369 0.037 Uiso 1 1 calc R . .
C653 C -0.0263(3) -0.3755(3) 0.2790(3) 0.0343(12) Uani 1 1 d . . .
C654 C -0.0438(3) -0.4198(3) 0.2144(3) 0.0436(14) Uani 1 1 d . . .
H654 H -0.0246 -0.4526 0.2044 0.052 Uiso 1 1 calc R . .
C655 C -0.0897(3) -0.4159(4) 0.1639(3) 0.0538(18) Uani 1 1 d . . .
H655 H -0.1016 -0.4465 0.1196 0.065 Uiso 1 1 calc R . .
C656 C -0.1182(3) -0.3689(3) 0.1766(3) 0.0439(14) Uani 1 1 d . . .
H656 H -0.1499 -0.3675 0.1416 0.053 Uiso 1 1 calc R . .
B11 B 0.0108(4) 0.2233(4) 0.5162(3) 0.0429(5) Uani 1 1 d U . .
F12 F 0.05428(17) 0.21749(17) 0.56819(17) 0.0469(6) Uani 1 1 d U . .
F13 F -0.01816(16) 0.26779(17) 0.54229(16) 0.0430(6) Uani 1 1 d U . .
F14 F 0.04968(16) 0.25148(16) 0.49374(16) 0.0439(6) Uani 1 1 d U . .
F15 F -0.03734(17) 0.16207(17) 0.46651(16) 0.0447(6) Uani 1 1 d U . .
B21 B 0.4728(4) 0.7431(4) 0.3766(4) 0.0540(6) Uani 1 1 d U . .
F22 F 0.54055(18) 0.7883(2) 0.41060(19) 0.0529(7) Uani 1 1 d U . .
F23 F 0.45119(18) 0.7402(2) 0.42027(19) 0.0550(6) Uani 1 1 d U . .
F24 F 0.43260(18) 0.7626(2) 0.33782(19) 0.0549(6) Uani 1 1 d U . .
F25 F 0.47011(19) 0.6806(2) 0.3343(2) 0.0617(7) Uani 1 1 d U . .
B31 B 0.2732(2) 0.24768(19) 0.0477(2) 0.0964(11) Uiso 1 1 d DU . .
F32 F 0.3160(2) 0.2288(2) 0.0847(2) 0.0963(12) Uiso 1 1 d DU A .
F33X F 0.2254(2) 0.2592(3) 0.0678(3) 0.0954(12) Uiso 0.812(5) 1 d PDU A 1
F34X F 0.2396(3) 0.1992(3) -0.01805(18) 0.0972(12) Uiso 0.812(5) 1 d PDU A 1
F35X F 0.3076(3) 0.3059(2) 0.0523(3) 0.0984(12) Uiso 0.812(5) 1 d PDU A 1
F33Y F 0.2742(8) 0.3096(5) 0.0860(4) 0.0970(12) Uiso 0.188(5) 1 d PDU A 2
F34Y F 0.2904(7) 0.2514(9) 0.0010(6) 0.0972(12) Uiso 0.188(5) 1 d PDU A 2
F35Y F 0.2076(2) 0.2026(6) 0.0146(8) 0.0967(12) Uiso 0.188(5) 1 d PDU A 2
B41 B 0.9373(4) 0.1601(4) 0.0507(4) 0.0472(6) Uani 1 1 d U . .
F42 F 0.91251(18) 0.09464(18) 0.03765(17) 0.0468(6) Uani 1 1 d U . .
F43 F 0.97807(19) 0.20341(18) 0.11780(17) 0.0497(6) Uani 1 1 d U . .
F44 F 0.88286(19) 0.17793(18) 0.02952(18) 0.0509(6) Uani 1 1 d U . .
F45 F 0.97278(19) 0.16333(18) 0.01619(18) 0.0510(6) Uani 1 1 d U . .
B51 B 0.5416(2) 0.2771(2) 0.3051(2) 0.0579(10) Uiso 0.50 1 d PDU . .
F52 F 0.6040(2) 0.3250(3) 0.3548(2) 0.0528(12) Uiso 0.50 1 d PDU . .
F53 F 0.5158(3) 0.2368(3) 0.3260(3) 0.0591(12) Uiso 0.50 1 d PDU . .
F54 F 0.5480(3) 0.2381(3) 0.2504(2) 0.0632(13) Uiso 0.50 1 d PDU . .
F55 F 0.4990(3) 0.3084(3) 0.2893(3) 0.0561(12) Uiso 0.50 1 d PDU . .
B61 B 0.9271(6) 0.9153(6) 0.3374(7) 0.0813(8) Uani 1 1 d U . .
F62 F 0.9750(2) 0.9072(2) 0.3213(3) 0.0803(8) Uani 1 1 d U . .
F63 F 0.8678(3) 0.8910(3) 0.2815(3) 0.0893(9) Uani 1 1 d U . .
F64 F 0.9097(3) 0.8795(2) 0.3649(3) 0.0861(8) Uani 1 1 d U . .
F65 F 0.9406(2) 0.9836(2) 0.3778(3) 0.0770(8) Uani 1 1 d U . .
B71 B 0.9053(2) 0.4336(2) 0.3167(2) 0.1001(12) Uiso 1 1 d DU . .
F72X F 0.9410(4) 0.3964(4) 0.2953(5) 0.0975(14) Uiso 0.442(5) 1 d PDU B 1
F73X F 0.8627(4) 0.3994(4) 0.3309(5) 0.1000(13) Uiso 0.442(5) 1 d PDU B 1
F74X F 0.8693(5) 0.4451(5) 0.2684(4) 0.1030(14) Uiso 0.442(5) 1 d PDU B 1
F75X F 0.9502(4) 0.4943(3) 0.3727(3) 0.1012(14) Uiso 0.442(5) 1 d PDU B 1
F72Y F 0.9248(4) 0.4060(4) 0.2690(3) 0.0986(14) Uiso 0.558(5) 1 d PDU B 2
F73Y F 0.9187(4) 0.4069(4) 0.3573(3) 0.1008(14) Uiso 0.558(5) 1 d PDU B 2
F74Y F 0.8367(2) 0.4185(4) 0.2870(4) 0.1013(13) Uiso 0.558(5) 1 d PDU B 2
F75Y F 0.9389(4) 0.5021(2) 0.3530(3) 0.1001(14) Uiso 0.558(5) 1 d PDU B 2
B81 B 0.5563(2) -0.0182(2) 0.6291(2) 0.0650(12) Uiso 0.50 1 d PDU . .
F82 F 0.5290(3) -0.0301(3) 0.5656(2) 0.0575(13) Uiso 0.50 1 d PDU . .
F83 F 0.5483(4) -0.0783(3) 0.6280(3) 0.0681(13) Uiso 0.50 1 d PDU . .
F84 F 0.5239(3) 0.0140(3) 0.6614(3) 0.0669(13) Uiso 0.50 1 d PDU . .
F85 F 0.6237(2) 0.0216(3) 0.6615(3) 0.0699(14) Uiso 0.50 1 d PDU . .
O11S O 0.1639(3) 0.0265(3) -0.0556(2) 0.0628(13) Uani 1 1 d . . .
O12S O 0.1356(2) 0.0688(2) 0.0201(2) 0.0577(12) Uani 1 1 d . . .
N13S N 0.1709(3) 0.0443(3) -0.0008(2) 0.0426(12) Uani 1 1 d . . .
C14S C 0.2227(3) 0.0328(4) 0.0421(3) 0.0580(18) Uani 1 1 d . . .
H14C H 0.2231 0.0497 0.0850 0.087 Uiso 1 1 calc R . .
H14D H 0.2667 0.0563 0.0478 0.087 Uiso 1 1 calc R . .
H14E H 0.2132 -0.0154 0.0222 0.087 Uiso 1 1 calc R . .
O21S O 0.5346(3) 0.8721(3) 0.3275(3) 0.0639(13) Uani 1 1 d . . .
O22S O 0.6310(2) 0.9317(2) 0.4090(2) 0.0592(13) Uani 1 1 d . . .
N23S N 0.5718(3) 0.9073(2) 0.3872(3) 0.0446(12) Uani 1 1 d . . .
C24S C 0.5424(4) 0.9254(4) 0.4335(4) 0.0601(19) Uani 1 1 d . . .
H24C H 0.4936 0.9011 0.4092 0.090 Uiso 1 1 calc R . .
H24D H 0.5529 0.9737 0.4551 0.090 Uiso 1 1 calc R . .
H24E H 0.5614 0.9132 0.4667 0.090 Uiso 1 1 calc R . .
O31S O 0.3106(7) 0.9297(6) 0.0630(7) 0.098(4) Uiso 0.50 1 d PD . .
O32S O 0.3709(6) 0.8740(7) 0.0481(7) 0.100(4) Uiso 0.50 1 d PD . .
N33S N 0.3128(6) 0.8793(6) 0.0350(6) 0.066(3) Uiso 0.50 1 d PD . .
C34S C 0.2590(6) 0.8181(6) -0.0025(7) 0.066(4) Uiso 0.50 1 d PD . .
H34C H 0.2746 0.7821 -0.0199 0.098 Uiso 0.50 1 calc PR . .
H34D H 0.2248 0.8177 -0.0390 0.098 Uiso 0.50 1 calc PR . .
H34E H 0.2397 0.8112 0.0250 0.098 Uiso 0.50 1 calc PR . .
O41S O 0.4807(6) 0.2375(5) 0.0564(5) 0.072(3) Uiso 0.50 1 d PD . .
O42S O 0.4789(9) 0.2685(7) 0.1501(6) 0.125(5) Uiso 0.50 1 d PD . .
N43S N 0.4730(6) 0.2767(5) 0.1012(5) 0.055(3) Uiso 0.50 1 d PD . .
C44S C 0.4656(10) 0.3341(7) 0.1031(8) 0.088(5) Uiso 0.50 1 d PD . .
H44C H 0.4628 0.3609 0.1433 0.131 Uiso 0.50 1 calc PR . .
H44D H 0.4244 0.3218 0.0647 0.131 Uiso 0.50 1 calc PR . .
H44E H 0.5043 0.3603 0.1029 0.131 Uiso 0.50 1 calc PR . .
O51S O 0.1469(4) 0.2874(4) 0.2293(4) 0.128(3) Uiso 1 1 d D . .
O52S O 0.1242(4) 0.3651(4) 0.2118(4) 0.118(3) Uiso 1 1 d D . .
N53S N 0.1315(4) 0.3110(3) 0.1922(3) 0.0726(18) Uiso 1 1 d D . .
C54S C 0.1224(5) 0.2732(4) 0.1274(4) 0.080(2) Uiso 1 1 d D . .
H54C H 0.1102 0.2967 0.1035 0.120 Uiso 1 1 calc R . .
H54D H 0.0866 0.2291 0.1048 0.120 Uiso 1 1 calc R . .
H54E H 0.1643 0.2677 0.1291 0.120 Uiso 1 1 calc R . .
O61X O 0.8300(4) 0.9783(3) 0.4374(3) 0.053(2) Uiso 0.692(10) 1 d PD C 1
O62X O 0.8180(3) 0.8868(3) 0.4381(4) 0.041(2) Uiso 0.692(10) 1 d PD C 1
N63X N 0.8514(4) 0.9419(3) 0.4553(3) 0.0255(15) Uiso 0.692(10) 1 d PD C 1
C64X C 0.9230(4) 0.9731(4) 0.5031(4) 0.041(2) Uiso 0.692(10) 1 d PD C 1
H64C H 0.9360 0.9412 0.5152 0.061 Uiso 0.692(10) 1 calc PR C 1
H64D H 0.9307 1.0131 0.5424 0.061 Uiso 0.692(10) 1 calc PR C 1
H64E H 0.9498 0.9859 0.4835 0.061 Uiso 0.692(10) 1 calc PR C 1
O61Y O 0.8815(7) 0.9944(6) 0.4608(7) 0.047(4) Uiso 0.308(10) 1 d PD C 2
O62Y O 0.9253(8) 0.9324(9) 0.4899(9) 0.075(6) Uiso 0.308(10) 1 d PD C 2
N63Y N 0.8740(8) 0.9394(7) 0.4584(7) 0.032(4) Uiso 0.308(10) 1 d PD C 2
C64Y C 0.8085(7) 0.8973(9) 0.4323(11) 0.031(5) Uiso 0.308(10) 1 d PD C 2
H64F H 0.8079 0.8558 0.4327 0.047 Uiso 0.308(10) 1 calc PR C 2
H64G H 0.7834 0.8867 0.3869 0.047 Uiso 0.308(10) 1 calc PR C 2
H64H H 0.7878 0.9193 0.4586 0.047 Uiso 0.308(10) 1 calc PR C 2
O71S O 0.8868(3) 0.3456(2) 0.5020(3) 0.0661(15) Uani 1 1 d . . .
O72S O 0.8795(2) 0.2661(3) 0.4151(3) 0.0594(12) Uani 1 1 d . . .
N73S N 0.9094(3) 0.3224(3) 0.4645(3) 0.0508(13) Uani 1 1 d . . .
C74S C 0.9781(4) 0.3630(4) 0.4803(4) 0.064(2) Uani 1 1 d . . .
H74A H 0.9898 0.3382 0.4461 0.097 Uiso 1 1 calc R . .
H74B H 1.0108 0.3720 0.5228 0.097 Uiso 1 1 calc R . .
H74C H 0.9788 0.4055 0.4823 0.097 Uiso 1 1 calc R . .
O81S O 0.9469(3) 0.8335(4) 0.1452(4) 0.093(2) Uani 1 1 d . . .
O82S O 1.0309(3) 0.8763(3) 0.1366(3) 0.0697(14) Uani 1 1 d . . .
N83S N 0.9697(4) 0.8502(3) 0.1150(3) 0.0606(17) Uani 1 1 d . . .
C84S C 0.9244(3) 0.8505(3) 0.0560(3) 0.0523(16) Uani 1 1 d . . .
H84A H 0.9511 0.8666 0.0378 0.078 Uiso 1 1 calc R . .
H84B H 0.9009 0.8802 0.0688 0.078 Uiso 1 1 calc R . .
H84C H 0.8914 0.8049 0.0228 0.078 Uiso 1 1 calc R . .
O91S O 0.0215(8) 0.2747(6) 0.2978(7) 0.113(5) Uiso 0.50 1 d PD . .
O92S O 0.0548(7) 0.3583(6) 0.3961(6) 0.092(4) Uiso 0.50 1 d PD . .
N93S N 0.0425(5) 0.3311(5) 0.3369(5) 0.042(2) Uiso 0.50 1 d PD . .
C94S C 0.0812(10) 0.3799(8) 0.3270(9) 0.091(6) Uiso 0.50 1 d PD . .
H94A H 0.0964 0.4252 0.3639 0.137 Uiso 0.50 1 calc PR . .
H94B H 0.0529 0.3770 0.2860 0.137 Uiso 0.50 1 calc PR . .
H94C H 0.1203 0.3701 0.3246 0.137 Uiso 0.50 1 calc PR . .
O11T O 0.0890(3) 0.58384(18) 0.8937(3) 0.052(2) Uiso 0.50 1 d PD . .
O12T O 0.1674(2) 0.6739(4) 0.9233(7) 0.133(6) Uiso 0.50 1 d PD . .
N13T N 0.10633(18) 0.6359(3) 0.8928(3) 0.0322(19) Uiso 0.50 1 d PD . .
C14T C 0.0578(3) 0.6525(5) 0.8568(6) 0.057(3) Uiso 0.50 1 d PD . .
H14F H 0.0799 0.6951 0.8608 0.085 Uiso 0.50 1 calc PR . .
H14G H 0.0253 0.6568 0.8740 0.085 Uiso 0.50 1 calc PR . .
H14H H 0.0346 0.6171 0.8104 0.085 Uiso 0.50 1 calc PR . .
O21T O -0.4664(4) -0.0716(4) -0.1637(4) 0.0369(17) Uiso 0.50 1 d PD . .
O22T O -0.3793(4) -0.0952(4) -0.1540(4) 0.049(2) Uiso 0.50 1 d PD . .
N23T N -0.4242(4) -0.0792(4) -0.1813(4) 0.0228(16) Uiso 0.50 1 d PD . .
C24T C -0.4276(5) -0.0717(5) -0.2382(5) 0.033(2) Uiso 0.50 1 d PD . .
H24F H -0.3906 -0.0800 -0.2471 0.050 Uiso 0.50 1 calc PR . .
H24G H -0.4239 -0.0261 -0.2282 0.050 Uiso 0.50 1 calc PR . .
H24H H -0.4705 -0.1039 -0.2770 0.050 Uiso 0.50 1 calc PR . .
O31T O 1.0220(4) 0.2798(5) 0.9834(5) 0.060(2) Uiso 0.50 1 d PD D 2
O32T O 0.9861(5) 0.3182(5) 1.0545(5) 0.071(3) Uiso 0.50 1 d PD D 2
N33T N 0.9747(6) 0.2843(6) 0.9949(6) 0.067(3) Uiso 0.50 1 d PD D 2
C34T C 0.9082(4) 0.2431(5) 0.9437(5) 0.030(2) Uiso 0.50 1 d PD D 2
H34I H 0.8762 0.2515 0.9610 0.046 Uiso 0.50 1 calc PR D 2
H34J H 0.9023 0.1959 0.9265 0.046 Uiso 0.50 1 calc PR D 2
H34K H 0.9001 0.2535 0.9084 0.046 Uiso 0.50 1 calc PR D 2
O41T O 0.3944(5) -0.0447(5) 0.3310(5) 0.057(2) Uiso 0.50 1 d P . 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N322 Co1 N311 77.26(15) . . ?
N322 Co1 N122 89.39(15) . . ?
N311 Co1 N122 106.79(16) . . ?
N322 Co1 N222 106.21(15) . . ?
N311 Co1 N222 86.67(16) . . ?
N122 Co1 N222 161.53(15) . . ?
N322 Co1 N211 170.21(16) . . ?
N311 Co1 N211 93.72(16) . . ?
N122 Co1 N211 89.63(16) . . ?
N222 Co1 N211 76.67(16) . . ?
N322 Co1 N111 104.39(15) . . ?
N311 Co1 N111 176.52(16) . . ?
N122 Co1 N111 76.40(15) . . ?
N222 Co1 N111 89.92(15) . . ?
N211 Co1 N111 84.83(15) . . ?
N522 Co2 N131 104.80(16) . . ?
N522 Co2 N511 76.91(15) . . ?
N131 Co2 N511 175.79(17) . . ?
N522 Co2 N142 92.16(16) . . ?
N131 Co2 N142 77.75(16) . . ?
N511 Co2 N142 98.42(15) . . ?
N522 Co2 N422 159.40(16) . . ?
N131 Co2 N422 89.27(15) . . ?
N511 Co2 N422 90.12(15) . . ?
N142 Co2 N422 105.68(15) . . ?
N522 Co2 N411 87.83(17) . . ?
N131 Co2 N411 96.34(16) . . ?
N511 Co2 N411 87.54(16) . . ?
N142 Co2 N411 173.89(15) . . ?
N422 Co2 N411 75.53(16) . . ?
N622 Co3 N442 99.26(17) . . ?
N622 Co3 N231 89.83(18) . . ?
N442 Co3 N231 170.63(17) . . ?
N622 Co3 N431 170.63(19) . . ?
N442 Co3 N431 77.07(17) . . ?
N231 Co3 N431 94.29(18) . . ?
N622 Co3 N611 77.26(18) . . ?
N442 Co3 N611 88.33(18) . . ?
N231 Co3 N611 95.96(19) . . ?
N431 Co3 N611 93.92(19) . . ?
N622 Co3 N242 102.04(17) . . ?
N442 Co3 N242 98.78(16) . . ?
N231 Co3 N242 76.91(17) . . ?
N431 Co3 N242 87.11(17) . . ?
N611 Co3 N242 172.86(17) . . ?
N531 Co4 N542 77.38(14) . . ?
N531 Co4 N331 177.12(16) . . ?
N542 Co4 N331 101.64(15) . . ?
N531 Co4 N642 91.51(16) . . ?
N542 Co4 N642 101.65(15) . . ?
N331 Co4 N642 91.35(16) . . ?
N531 Co4 N342 99.89(15) . . ?
N542 Co4 N342 92.64(15) . . ?
N331 Co4 N342 77.41(16) . . ?
N642 Co4 N342 163.41(15) . . ?
N531 Co4 N631 96.85(15) . . ?
N542 Co4 N631 173.93(16) . . ?
N331 Co4 N631 84.22(15) . . ?
N642 Co4 N631 76.40(16) . . ?
N342 Co4 N631 90.20(16) . . ?
C116 N111 C112 118.8(4) . . ?
C116 N111 Co1 126.5(3) . . ?
C112 N111 Co1 114.0(3) . . ?
N111 C112 C113 122.6(5) . . ?
N111 C112 C123 115.9(4) . . ?
C113 C112 C123 121.5(5) . . ?
C114 C113 C112 117.6(5) . . ?
C114 C113 H113 121.2 . . ?
C112 C113 H113 121.2 . . ?
C113 C114 C115 120.8(5) . . ?
C113 C114 H114 119.6 . . ?
C115 C114 H114 119.6 . . ?
C114 C115 C116 117.3(5) . . ?
C114 C115 H115 121.4 . . ?
C116 C115 H115 121.4 . . ?
N111 C116 C115 122.9(5) . . ?
N111 C116 H116 118.5 . . ?
C115 C116 H116 118.5 . . ?
N122 N121 C125 109.6(4) . . ?
N122 N121 C126 120.2(4) . . ?
C125 N121 C126 127.3(4) . . ?
N121 N122 C123 105.7(4) . . ?
N121 N122 Co1 137.3(3) . . ?
C123 N122 Co1 113.8(3) . . ?
N122 C123 C124 110.9(4) . . ?
N122 C123 C112 116.6(4) . . ?
C124 C123 C112 132.4(5) . . ?
C125 C124 C123 104.8(5) . . ?
C125 C124 H124 127.6 . . ?
C123 C124 H124 127.6 . . ?
C124 C125 N121 108.9(5) . . ?
C124 C125 H125 125.6 . . ?
N121 C125 H125 125.6 . . ?
N121 C126 C151 113.0(4) . . ?
N121 C126 H12A 109.0 . . ?
C151 C126 H12A 109.0 . . ?
N121 C126 H12B 109.0 . . ?
C151 C126 H12B 109.0 . . ?
H12A C126 H12B 107.8 . . ?
C136 N131 C132 117.5(5) . . ?
C136 N131 Co2 127.0(4) . . ?
C132 N131 Co2 115.2(3) . . ?
N131 C132 C133 121.8(5) . . ?
N131 C132 C143 115.2(4) . . ?
C133 C132 C143 122.8(5) . . ?
C134 C133 C132 119.1(6) . . ?
C134 C133 H133 120.4 . . ?
C132 C133 H133 120.4 . . ?
C133 C134 C135 119.2(5) . . ?
C133 C134 H134 120.4 . . ?
C135 C134 H134 120.4 . . ?
C134 C135 C136 117.7(6) . . ?
C134 C135 H135 121.1 . . ?
C136 C135 H135 121.1 . . ?
N131 C136 C135 124.6(6) . . ?
N131 C136 H136 117.7 . . ?
C135 C136 H136 117.7 . . ?
N142 N141 C145 112.2(4) . . ?
N142 N141 C146 122.8(4) . . ?
C145 N141 C146 125.0(4) . . ?
N141 N142 C143 104.5(4) . . ?
N141 N142 Co2 141.6(3) . . ?
C143 N142 Co2 113.5(3) . . ?
N142 C143 C144 111.4(4) . . ?
N142 C143 C132 118.0(4) . . ?
C144 C143 C132 130.6(4) . . ?
C145 C144 C143 104.4(4) . . ?
C145 C144 H144 127.8 . . ?
C143 C144 H144 127.8 . . ?
N141 C145 C144 107.4(5) . . ?
N141 C145 H145 126.3 . . ?
C144 C145 H145 126.3 . . ?
N141 C146 C153 112.6(4) . . ?
N141 C146 H14A 109.1 . . ?
C153 C146 H14A 109.1 . . ?
N141 C146 H14B 109.1 . . ?
C153 C146 H14B 109.1 . . ?
H14A C146 H14B 107.8 . . ?
C156 C151 C152 118.1(4) . . ?
C156 C151 C126 122.3(4) . . ?
C152 C151 C126 119.7(4) . . ?
C151 C152 C153 121.6(4) . . ?
C151 C152 H152 119.2 . . ?
C153 C152 H152 119.2 . . ?
C152 C153 C154 119.5(4) . . ?
C152 C153 C146 118.4(4) . . ?
C154 C153 C146 122.0(4) . . ?
C153 C154 C155 118.9(4) . . ?
C153 C154 H154 120.6 . . ?
C155 C154 H154 120.6 . . ?
C156 C155 C154 120.5(5) . . ?
C156 C155 H155 119.7 . . ?
C154 C155 H155 119.7 . . ?
C155 C156 C151 121.4(4) . . ?
C155 C156 H156 119.3 . . ?
C151 C156 H156 119.3 . . ?
C216 N211 C212 118.5(4) . . ?
C216 N211 Co1 126.2(3) . . ?
C212 N211 Co1 115.2(3) . . ?
N211 C212 C213 121.9(5) . . ?
N211 C212 C223 114.7(4) . . ?
C213 C212 C223 123.4(5) . . ?
C212 C213 C214 119.3(6) . . ?
C212 C213 H213 120.4 . . ?
C214 C213 H213 120.4 . . ?
C215 C214 C213 119.3(5) . . ?
C215 C214 H214 120.4 . . ?
C213 C214 H214 120.4 . . ?
C214 C215 C216 119.2(5) . . ?
C214 C215 H215 120.4 . . ?
C216 C215 H215 120.4 . . ?
N211 C216 C215 121.8(5) . . ?
N211 C216 H216 119.1 . . ?
C215 C216 H216 119.1 . . ?
C225 N221 N222 112.3(4) . . ?
C225 N221 C226 127.0(5) . . ?
N222 N221 C226 120.0(4) . . ?
C223 N222 N221 103.9(4) . . ?
C223 N222 Co1 113.9(3) . . ?
N221 N222 Co1 140.6(3) . . ?
N222 C223 C224 111.6(5) . . ?
N222 C223 C212 118.0(5) . . ?
C224 C223 C212 130.3(5) . . ?
C225 C224 C223 104.6(5) . . ?
C225 C224 H224 127.7 . . ?
C223 C224 H224 127.7 . . ?
N221 C225 C224 107.5(5) . . ?
N221 C225 H225 126.3 . . ?
C224 C225 H225 126.3 . . ?
N221 C226 C251 113.4(4) . . ?
N221 C226 H22A 108.9 . . ?
C251 C226 H22A 108.9 . . ?
N221 C226 H22B 108.9 . . ?
C251 C226 H22B 108.9 . . ?
H22A C226 H22B 107.7 . . ?
C236 N231 C232 119.0(5) . . ?
C236 N231 Co3 125.6(5) . . ?
C232 N231 Co3 115.3(4) . . ?
N231 C232 C233 121.2(6) . . ?
N231 C232 C243 115.8(5) . . ?
C233 C232 C243 122.9(6) . . ?
C232 C233 C234 117.6(7) . . ?
C232 C233 H233 121.2 . . ?
C234 C233 H233 121.2 . . ?
C235 C234 C233 120.8(7) . . ?
C235 C234 H234 119.6 . . ?
C233 C234 H234 119.6 . . ?
C234 C235 C236 118.1(7) . . ?
C234 C235 H235 121.0 . . ?
C236 C235 H235 121.0 . . ?
N231 C236 C235 123.2(7) . . ?
N231 C236 H236 118.4 . . ?
C235 C236 H236 118.4 . . ?
C245 N241 N242 111.9(4) . . ?
C245 N241 C246 125.9(5) . . ?
N242 N241 C246 122.2(4) . . ?
C243 N242 N241 105.5(4) . . ?
C243 N242 Co3 113.0(4) . . ?
N241 N242 Co3 141.2(3) . . ?
N242 C243 C244 110.7(5) . . ?
N242 C243 C232 118.6(5) . . ?
C244 C243 C232 130.7(5) . . ?
C245 C244 C243 103.8(5) . . ?
C245 C244 H244 128.1 . . ?
C243 C244 H244 128.1 . . ?
N241 C245 C244 108.0(5) . . ?
N241 C245 H245 126.0 . . ?
C244 C245 H245 126.0 . . ?
N241 C246 C253 115.1(4) . . ?
N241 C246 H24A 108.5 . . ?
C253 C246 H24A 108.5 . . ?
N241 C246 H24B 108.5 . . ?
C253 C246 H24B 108.5 . . ?
H24A C246 H24B 107.5 . . ?
C252 C251 C256 118.1(5) . . ?
C252 C251 C226 119.5(5) . . ?
C256 C251 C226 122.3(5) . . ?
C251 C252 C253 122.4(5) . . ?
C251 C252 H252 118.8 . . ?
C253 C252 H252 118.8 . . ?
C252 C253 C254 118.6(5) . . ?
C252 C253 C246 118.6(4) . . ?
C254 C253 C246 122.8(5) . . ?
C253 C254 C255 118.9(5) . . ?
C253 C254 H254 120.6 . . ?
C255 C254 H254 120.6 . . ?
C256 C255 C254 121.0(5) . . ?
C256 C255 H255 119.5 . . ?
C254 C255 H255 119.5 . . ?
C255 C256 C251 120.9(5) . . ?
C255 C256 H256 119.5 . . ?
C251 C256 H256 119.5 . . ?
C316 N311 C312 118.4(5) . . ?
C316 N311 Co1 126.0(4) . . ?
C312 N311 Co1 115.0(3) . . ?
N311 C312 C313 121.3(5) . . ?
N311 C312 C323 115.4(4) . . ?
C313 C312 C323 123.3(5) . . ?
C314 C313 C312 118.9(5) . . ?
C314 C313 H313 120.6 . . ?
C312 C313 H313 120.6 . . ?
C313 C314 C315 118.9(5) . . ?
C313 C314 H314 120.6 . . ?
C315 C314 H314 120.6 . . ?
C316 C315 C314 119.6(6) . . ?
C316 C315 H315 120.2 . . ?
C314 C315 H315 120.2 . . ?
N311 C316 C315 122.9(5) . . ?
N311 C316 H316 118.5 . . ?
C315 C316 H316 118.5 . . ?
C325 N321 N322 110.7(4) . . ?
C325 N321 C326 127.0(4) . . ?
N322 N321 C326 122.0(4) . . ?
N321 N322 C323 104.6(4) . . ?
N321 N322 Co1 138.0(3) . . ?
C323 N322 Co1 114.5(3) . . ?
N322 C323 C324 111.9(4) . . ?
N322 C323 C312 116.8(4) . . ?
C324 C323 C312 131.3(4) . . ?
C323 C324 C325 104.5(4) . . ?
C323 C324 H324 127.8 . . ?
C325 C324 H324 127.8 . . ?
N321 C325 C324 108.3(4) . . ?
N321 C325 H325 125.8 . . ?
C324 C325 H325 125.8 . . ?
N321 C326 C351 112.2(4) . . ?
N321 C326 H32A 109.2 . . ?
C351 C326 H32A 109.2 . . ?
N321 C326 H32B 109.2 . . ?
C351 C326 H32B 109.2 . . ?
H32A C326 H32B 107.9 . . ?
C336 N331 C332 118.3(5) . . ?
C336 N331 Co4 126.2(4) . . ?
C332 N331 Co4 115.2(3) . . ?
N331 C332 C333 124.4(5) . . ?
N331 C332 C343 115.5(5) . . ?
C333 C332 C343 120.1(5) . . ?
C332 C333 C334 117.3(6) . . ?
C332 C333 H333 121.4 . . ?
C334 C333 H333 121.4 . . ?
C335 C334 C333 118.2(5) . . ?
C335 C334 H334 120.9 . . ?
C333 C334 H334 120.9 . . ?
C334 C335 C336 120.3(6) . . ?
C334 C335 H335 119.8 . . ?
C336 C335 H335 119.8 . . ?
N331 C336 C335 121.5(6) . . ?
N331 C336 H336 119.3 . . ?
C335 C336 H336 119.3 . . ?
N342 N341 C345 111.4(4) . . ?
N342 N341 C346 122.5(4) . . ?
C345 N341 C346 125.4(4) . . ?
C343 N342 N341 104.8(4) . . ?
C343 N342 Co4 113.4(3) . . ?
N341 N342 Co4 140.9(3) . . ?
N342 C343 C344 112.3(5) . . ?
N342 C343 C332 117.4(4) . . ?
C344 C343 C332 130.3(5) . . ?
C343 C344 C345 104.4(5) . . ?
C343 C344 H344 127.8 . . ?
C345 C344 H344 127.8 . . ?
N341 C345 C344 107.0(5) . . ?
N341 C345 H345 126.5 . . ?
C344 C345 H345 126.5 . . ?
N341 C346 C353 113.3(4) . . ?
N341 C346 H34A 108.9 . . ?
C353 C346 H34A 108.9 . . ?
N341 C346 H34B 108.9 . . ?
C353 C346 H34B 108.9 . . ?
H34A C346 H34B 107.7 . . ?
C356 C351 C352 119.4(5) . . ?
C356 C351 C326 121.7(4) . . ?
C352 C351 C326 119.0(4) . . ?
C353 C352 C351 120.0(4) . . ?
C353 C352 H352 120.0 . . ?
C351 C352 H352 120.0 . . ?
C352 C353 C354 120.2(4) . . ?
C352 C353 C346 117.8(4) . . ?
C354 C353 C346 121.9(4) . . ?
C355 C354 C353 119.5(5) . . ?
C355 C354 H354 120.2 . . ?
C353 C354 H354 120.2 . . ?
C354 C355 C356 119.8(5) . . ?
C354 C355 H355 120.1 . . ?
C356 C355 H355 120.1 . . ?
C351 C356 C355 121.0(5) . . ?
C351 C356 H356 119.5 . . ?
C355 C356 H356 119.5 . . ?
C412 N411 C416 119.0(5) . . ?
C412 N411 Co2 114.4(4) . . ?
C416 N411 Co2 125.6(4) . . ?
N411 C412 C413 122.1(5) . . ?
N411 C412 C423 115.2(5) . . ?
C413 C412 C423 122.6(5) . . ?
C412 C413 C414 119.6(6) . . ?
C412 C413 H413 120.2 . . ?
C414 C413 H413 120.2 . . ?
C415 C414 C413 117.9(6) . . ?
C415 C414 H414 121.0 . . ?
C413 C414 H414 121.0 . . ?
C414 C415 C416 119.2(6) . . ?
C414 C415 H415 120.4 . . ?
C416 C415 H415 120.4 . . ?
N411 C416 C415 122.1(6) . . ?
N411 C416 H416 118.9 . . ?
C415 C416 H416 118.9 . . ?
N422 N421 C425 111.1(4) . . ?
N422 N421 C426 122.0(4) . . ?
C425 N421 C426 126.8(4) . . ?
C423 N422 N421 106.2(4) . . ?
C423 N422 Co2 113.3(3) . . ?
N421 N422 Co2 139.3(3) . . ?
N422 C423 C424 110.8(5) . . ?
N422 C423 C412 119.4(5) . . ?
C424 C423 C412 129.9(5) . . ?
C425 C424 C423 105.0(5) . . ?
C425 C424 H424 127.5 . . ?
C423 C424 H424 127.5 . . ?
N421 C425 C424 106.9(5) . . ?
N421 C425 H425 126.6 . . ?
C424 C425 H425 126.6 . . ?
N421 C426 C451 114.6(4) . . ?
N421 C426 H42A 108.6 . . ?
C451 C426 H42A 108.6 . . ?
N421 C426 H42B 108.6 . . ?
C451 C426 H42B 108.6 . . ?
H42A C426 H42B 107.6 . . ?
C432 N431 C436 118.6(5) . . ?
C432 N431 Co3 115.1(4) . . ?
C436 N431 Co3 126.3(4) . . ?
N431 C432 C433 121.4(6) . . ?
N431 C432 C443 115.7(5) . . ?
C433 C432 C443 122.9(6) . . ?
C434 C433 C432 120.1(7) . . ?
C434 C433 H433 120.0 . . ?
C432 C433 H433 120.0 . . ?
C433 C434 C435 118.8(6) . . ?
C433 C434 H434 120.6 . . ?
C435 C434 H434 120.6 . . ?
C436 C435 C434 117.6(7) . . ?
C436 C435 H435 121.2 . . ?
C434 C435 H435 121.2 . . ?
N431 C436 C435 123.3(7) . . ?
N431 C436 H436 118.4 . . ?
C435 C436 H436 118.4 . . ?
N442 N441 C445 110.5(4) . . ?
N442 N441 C446 121.6(4) . . ?
C445 N441 C446 127.1(5) . . ?
C443 N442 N441 105.1(4) . . ?
C443 N442 Co3 114.3(4) . . ?
N441 N442 Co3 140.0(3) . . ?
N442 C443 C444 111.1(5) . . ?
N442 C443 C432 117.5(5) . . ?
C444 C443 C432 131.4(5) . . ?
C445 C444 C443 105.7(5) . . ?
C445 C444 H444 127.2 . . ?
C443 C444 H444 127.2 . . ?
N441 C445 C444 107.6(5) . . ?
N441 C445 H445 126.2 . . ?
C444 C445 H445 126.2 . . ?
N441 C446 C453 113.5(5) . 2_556 ?
N441 C446 H44A 108.9 . . ?
C453 C446 H44A 108.9 2_556 . ?
N441 C446 H44B 108.9 . . ?
C453 C446 H44B 108.9 2_556 . ?
H44A C446 H44B 107.7 . . ?
C456 C451 C452 118.4(5) . . ?
C456 C451 C426 123.8(5) . . ?
C452 C451 C426 117.8(5) . . ?
C453 C452 C451 121.8(5) . . ?
C453 C452 H452 119.1 . . ?
C451 C452 H452 119.1 . . ?
C452 C453 C454 119.7(5) . . ?
C452 C453 C446 118.4(5) . 2_556 ?
C454 C453 C446 121.9(5) . 2_556 ?
C455 C454 C453 118.7(5) . . ?
C455 C454 H454 120.6 . . ?
C453 C454 H454 120.6 . . ?
C454 C455 C456 121.3(5) . . ?
C454 C455 H455 119.4 . . ?
C456 C455 H455 119.4 . . ?
C451 C456 C455 120.1(5) . . ?
C451 C456 H456 119.9 . . ?
C455 C456 H456 119.9 . . ?
C512 N511 C516 118.5(4) . . ?
C512 N511 Co2 115.7(3) . . ?
C516 N511 Co2 125.8(3) . . ?
N511 C512 C513 122.3(5) . . ?
N511 C512 C523 115.5(4) . . ?
C513 C512 C523 122.2(5) . . ?
C514 C513 C512 118.5(5) . . ?
C514 C513 H513 120.8 . . ?
C512 C513 H513 120.8 . . ?
C513 C514 C515 120.0(5) . . ?
C513 C514 H514 120.0 . . ?
C515 C514 H514 120.0 . . ?
C514 C515 C516 118.1(5) . . ?
C514 C515 H515 121.0 . . ?
C516 C515 H515 121.0 . . ?
N511 C516 C515 122.7(5) . . ?
N511 C516 H516 118.7 . . ?
C515 C516 H516 118.7 . . ?
C525 N521 N522 111.0(4) . . ?
C525 N521 C526 129.1(4) . . ?
N522 N521 C526 119.8(4) . . ?
C523 N522 N521 104.3(4) . . ?
C523 N522 Co2 115.1(3) . . ?
N521 N522 Co2 139.9(3) . . ?
N522 C523 C524 111.1(5) . . ?
N522 C523 C512 116.6(4) . . ?
C524 C523 C512 132.2(5) . . ?
C525 C524 C523 104.7(5) . . ?
C525 C524 H524 127.6 . . ?
C523 C524 H524 127.6 . . ?
N521 C525 C524 108.9(5) . . ?
N521 C525 H525 125.6 . . ?
C524 C525 H525 125.6 . . ?
N521 C526 C553 112.6(4) . 2_556 ?
N521 C526 H52A 109.1 . . ?
C553 C526 H52A 109.1 2_556 . ?
N521 C526 H52B 109.1 . . ?
C553 C526 H52B 109.1 2_556 . ?
H52A C526 H52B 107.8 . . ?
C536 N531 C532 118.0(4) . . ?
C536 N531 Co4 126.5(3) . . ?
C532 N531 Co4 115.5(3) . . ?
N531 C532 C533 121.3(4) . . ?
N531 C532 C545 114.7(4) . . ?
C533 C532 C545 123.9(4) . . ?
C532 C533 C534 119.5(5) . . ?
C532 C533 H533 120.3 . . ?
C534 C533 H533 120.3 . . ?
C535 C534 C533 119.4(5) . . ?
C535 C534 H534 120.3 . . ?
C533 C534 H534 120.3 . . ?
C536 C535 C534 119.0(5) . . ?
C536 C535 H535 120.5 . . ?
C534 C535 H535 120.5 . . ?
N531 C536 C535 122.8(5) . . ?
N531 C536 H536 118.6 . . ?
C535 C536 H536 118.6 . . ?
N542 N541 C543 110.5(4) . . ?
N542 N541 C546 121.5(4) . . ?
C543 N541 C546 127.2(4) . . ?
N541 N542 C545 105.4(3) . . ?
N541 N542 Co4 139.9(3) . . ?
C545 N542 Co4 113.3(3) . . ?
N541 C543 C544 108.8(4) . . ?
N541 C543 H543 125.6 . . ?
C544 C543 H543 125.6 . . ?
C543 C544 C545 104.4(4) . . ?
C543 C544 H544 127.8 . . ?
C545 C544 H544 127.8 . . ?
N542 C545 C544 110.9(4) . . ?
N542 C545 C532 117.7(4) . . ?
C544 C545 C532 131.3(4) . . ?
N541 C546 C551 115.6(4) . . ?
N541 C546 H54A 108.4 . . ?
C551 C546 H54A 108.4 . . ?
N541 C546 H54B 108.4 . . ?
C551 C546 H54B 108.4 . . ?
H54A C546 H54B 107.5 . . ?
C556 C551 C552 118.9(5) . . ?
C556 C551 C546 125.4(5) . . ?
C552 C551 C546 115.7(4) . . ?
C553 C552 C551 119.6(5) . . ?
C553 C552 H552 120.2 . . ?
C551 C552 H552 120.2 . . ?
C552 C553 C554 121.1(5) . . ?
C552 C553 C526 120.4(5) . 2_556 ?
C554 C553 C526 118.4(5) . 2_556 ?
C553 C554 C555 118.9(5) . . ?
C553 C554 H554 120.5 . . ?
C555 C554 H554 120.5 . . ?
C556 C555 C554 120.7(5) . . ?
C556 C555 H555 119.7 . . ?
C554 C555 H555 119.7 . . ?
C551 C556 C555 120.8(5) . . ?
C551 C556 H556 119.6 . . ?
C555 C556 H556 119.6 . . ?
C612 N611 C616 117.5(5) . . ?
C612 N611 Co3 115.0(4) . . ?
C616 N611 Co3 127.4(4) . . ?
N611 C612 C613 123.2(6) . . ?
N611 C612 C623 115.7(5) . . ?
C613 C612 C623 121.0(6) . . ?
C612 C613 C614 117.8(6) . . ?
C612 C613 H613 121.1 . . ?
C614 C613 H613 121.1 . . ?
C615 C614 C613 119.3(7) . . ?
C615 C614 H614 120.4 . . ?
C613 C614 H614 120.4 . . ?
C614 C615 C616 118.9(7) . . ?
C614 C615 H615 120.6 . . ?
C616 C615 H615 120.6 . . ?
N611 C616 C615 123.2(6) . . ?
N611 C616 H616 118.4 . . ?
C615 C616 H616 118.4 . . ?
N622 N621 C625 112.1(5) . . ?
N622 N621 C626 121.1(4) . . ?
C625 N621 C626 126.6(5) . . ?
N621 N622 C623 105.2(4) . . ?
N621 N622 Co3 140.3(4) . . ?
C623 N622 Co3 114.5(4) . . ?
N622 C623 C624 109.5(5) . . ?
N622 C623 C612 117.5(5) . . ?
C624 C623 C612 132.8(6) . . ?
C625 C624 C623 106.0(5) . . ?
C625 C624 H624 127.0 . . ?
C623 C624 H624 127.0 . . ?
C624 C625 N621 107.3(5) . . ?
C624 C625 H625 126.4 . . ?
N621 C625 H625 126.4 . . ?
N621 C626 C651 113.5(5) . 2_556 ?
N621 C626 H62A 108.9 . . ?
C651 C626 H62A 108.9 2_556 . ?
N621 C626 H62B 108.9 . . ?
C651 C626 H62B 108.9 2_556 . ?
H62A C626 H62B 107.7 . . ?
C636 N631 C632 117.5(4) . . ?
C636 N631 Co4 126.4(4) . . ?
C632 N631 Co4 115.7(3) . . ?
N631 C632 C633 123.4(5) . . ?
N631 C632 C643 114.4(4) . . ?
C633 C632 C643 122.3(5) . . ?
C634 C633 C632 118.7(6) . . ?
C634 C633 H633 120.7 . . ?
C632 C633 H633 120.7 . . ?
C633 C634 C635 119.1(5) . . ?
C633 C634 H634 120.4 . . ?
C635 C634 H634 120.4 . . ?
C636 C635 C634 118.0(5) . . ?
C636 C635 H635 121.0 . . ?
C634 C635 H635 121.0 . . ?
N631 C636 C635 123.3(6) . . ?
N631 C636 H636 118.4 . . ?
C635 C636 H636 118.4 . . ?
N642 N641 C645 111.6(4) . . ?
N642 N641 C646 121.6(4) . . ?
C645 N641 C646 125.5(5) . . ?
N641 N642 C643 105.3(4) . . ?
N641 N642 Co4 138.9(3) . . ?
C643 N642 Co4 113.7(3) . . ?
N642 C643 C644 111.2(5) . . ?
N642 C643 C632 118.5(4) . . ?
C644 C643 C632 130.3(5) . . ?
C645 C644 C643 104.2(5) . . ?
C645 C644 H644 127.9 . . ?
C643 C644 H644 127.9 . . ?
N641 C645 C644 107.6(5) . . ?
N641 C645 H645 126.2 . . ?
C644 C645 H645 126.2 . . ?
N641 C646 C653 112.4(4) . . ?
N641 C646 H64A 109.1 . . ?
C653 C646 H64A 109.1 . . ?
N641 C646 H64B 109.1 . . ?
C653 C646 H64B 109.1 . . ?
H64A C646 H64B 107.9 . . ?
C656 C651 C652 120.0(5) . . ?
C656 C651 C626 122.3(6) . 2_556 ?
C652 C651 C626 117.7(5) . 2_556 ?
C651 C652 C653 120.4(5) . . ?
C651 C652 H652 119.8 . . ?
C653 C652 H652 119.8 . . ?
C654 C653 C652 119.2(6) . . ?
C654 C653 C646 123.4(5) . . ?
C652 C653 C646 117.4(4) . . ?
C653 C654 C655 119.6(6) . . ?
C653 C654 H654 120.2 . . ?
C655 C654 H654 120.2 . . ?
C656 C655 C654 121.7(5) . . ?
C656 C655 H655 119.2 . . ?
C654 C655 H655 119.2 . . ?
C655 C656 C651 119.1(6) . . ?
C655 C656 H656 120.4 . . ?
C651 C656 H656 120.4 . . ?
F15 B11 F14 110.9(5) . . ?
F15 B11 F13 111.1(5) . . ?
F14 B11 F13 108.1(5) . . ?
F15 B11 F12 110.6(6) . . ?
F14 B11 F12 108.2(5) . . ?
F13 B11 F12 107.8(5) . . ?
F23 B21 F24 110.4(5) . . ?
F23 B21 F25 111.7(6) . . ?
F24 B21 F25 107.2(6) . . ?
F23 B21 F22 110.0(6) . . ?
F24 B21 F22 110.2(6) . . ?
F25 B21 F22 107.2(5) . . ?
F33Y B31 F34X 136.4(6) . . ?
F33Y B31 F33X 54.0(7) . . ?
F34X B31 F33X 107.3(3) . . ?
F33Y B31 F34Y 107.3(3) . . ?
F34X B31 F34Y 56.3(7) . . ?
F33X B31 F34Y 136.7(6) . . ?
F33Y B31 F32 111.8(3) . . ?
F34X B31 F32 111.8(3) . . ?
F33X B31 F32 111.7(3) . . ?
F34Y B31 F32 111.6(3) . . ?
F33Y B31 F35X 56.5(7) . . ?
F34X B31 F35X 107.1(3) . . ?
F33X B31 F35X 107.1(3) . . ?
F34Y B31 F35X 54.5(7) . . ?
F32 B31 F35X 111.6(3) . . ?
F33Y B31 F35Y 107.2(3) . . ?
F34X B31 F35Y 54.2(7) . . ?
F33X B31 F35Y 56.7(7) . . ?
F34Y B31 F35Y 107.1(3) . . ?
F32 B31 F35Y 111.6(3) . . ?
F35X B31 F35Y 136.8(6) . . ?
F45 B41 F43 110.6(6) . . ?
F45 B41 F42 109.6(5) . . ?
F43 B41 F42 110.0(5) . . ?
F45 B41 F44 108.8(5) . . ?
F43 B41 F44 109.6(5) . . ?
F42 B41 F44 108.2(6) . . ?
F53 B51 F55 109.57(15) . . ?
F53 B51 F54 109.37(15) . . ?
F55 B51 F54 109.62(15) . . ?
F53 B51 F52 109.49(15) . . ?
F55 B51 F52 109.37(15) . . ?
F54 B51 F52 109.41(15) . . ?
F62 B61 F64 115.8(8) . . ?
F62 B61 F63 109.7(10) . . ?
F64 B61 F63 102.2(8) . . ?
F62 B61 F65 112.2(8) . . ?
F64 B61 F65 109.6(9) . . ?
F63 B61 F65 106.5(8) . . ?
F73X B71 F75Y 123.2(5) . . ?
F73X B71 F72Y 126.5(5) . . ?
F75Y B71 F72Y 110.10(15) . . ?
F73X B71 F74X 110.17(15) . . ?
F75Y B71 F74X 84.7(4) . . ?
F72Y B71 F74X 76.6(4) . . ?
F73X B71 F73Y 50.1(4) . . ?
F75Y B71 F73Y 109.94(15) . . ?
F72Y B71 F73Y 109.75(15) . . ?
F74X B71 F73Y 159.6(4) . . ?
F73X B71 F75X 109.64(15) . . ?
F75Y B71 F75X 24.8(4) . . ?
F72Y B71 F75X 117.8(5) . . ?
F74X B71 F75X 109.28(15) . . ?
F73Y B71 F75X 85.4(4) . . ?
F73X B71 F72X 109.65(15) . . ?
F75Y B71 F72X 116.3(5) . . ?
F72Y B71 F72X 32.8(4) . . ?
F74X B71 F72X 109.24(15) . . ?
F73Y B71 F72X 77.7(4) . . ?
F75X B71 F72X 108.85(15) . . ?
F73X B71 F74Y 58.7(4) . . ?
F75Y B71 F74Y 109.09(15) . . ?
F72Y B71 F74Y 109.18(15) . . ?
F74X B71 F74Y 51.6(4) . . ?
F73Y B71 F74Y 108.75(15) . . ?
F75X B71 F74Y 122.4(5) . . ?
F72X B71 F74Y 128.5(5) . . ?
O41T B81 F85 31.6(4) 2_656 . ?
O41T B81 F83 134.2(5) 2_656 . ?
F85 B81 F83 109.70(15) . . ?
O41T B81 F82 108.3(6) 2_656 . ?
F85 B81 F82 109.44(15) . . ?
F83 B81 F82 109.60(15) . . ?
O41T B81 F84 80.8(5) 2_656 . ?
F85 B81 F84 109.42(15) . . ?
F83 B81 F84 109.24(15) . . ?
F82 B81 F84 109.43(15) . . ?
B81 F84 O41T 49.3(4) . 2_656 ?
O41T F85 B81 73.5(9) 2_656 . ?
O11S N13S O12S 124.0(6) . . ?
O11S N13S C14S 118.0(5) . . ?
O12S N13S C14S 118.0(5) . . ?
N13S C14S H14C 109.5 . . ?
N13S C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
N13S C14S H14E 109.5 . . ?
H14C C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
O22S N23S O21S 121.5(5) . . ?
O22S N23S C24S 118.2(6) . . ?
O21S N23S C24S 120.1(6) . . ?
N23S C24S H24C 109.5 . . ?
N23S C24S H24D 109.5 . . ?
H24C C24S H24D 109.5 . . ?
N23S C24S H24E 109.5 . . ?
H24C C24S H24E 109.5 . . ?
H24D C24S H24E 109.5 . . ?
O31S N33S O32S 119.2(12) . . ?
O31S N33S C34S 125.6(13) . . ?
O32S N33S C34S 113.7(11) . . ?
N33S C34S H34C 109.5 . . ?
N33S C34S H34D 109.5 . . ?
H34C C34S H34D 109.5 . . ?
N33S C34S H34E 109.5 . . ?
H34C C34S H34E 109.5 . . ?
H34D C34S H34E 109.5 . . ?
O41S N43S O42S 120.3(8) . . ?
O41S N43S C44S 120.1(8) . . ?
O42S N43S C44S 119.2(8) . . ?
N43S C44S H44C 109.5 . . ?
N43S C44S H44D 109.5 . . ?
H44C C44S H44D 109.5 . . ?
N43S C44S H44E 109.5 . . ?
H44C C44S H44E 109.5 . . ?
H44D C44S H44E 109.5 . . ?
O52S N53S O51S 120.6(8) . . ?
O52S N53S C54S 121.8(8) . . ?
O51S N53S C54S 117.6(7) . . ?
N53S C54S H54C 109.5 . . ?
N53S C54S H54D 109.5 . . ?
H54C C54S H54D 109.5 . . ?
N53S C54S H54E 109.5 . . ?
H54C C54S H54E 109.5 . . ?
H54D C54S H54E 109.5 . . ?
O62X N63X O61X 124.3(8) . . ?
O62X N63X C64X 121.3(7) . . ?
O61X N63X C64X 114.4(6) . . ?
N63X C64X H64C 109.5 . . ?
N63X C64X H64D 109.5 . . ?
H64C C64X H64D 109.5 . . ?
N63X C64X H64E 109.5 . . ?
H64C C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
O61Y N63Y O62Y 117.7(13) . . ?
O61Y N63Y C64Y 115.6(14) . . ?
O62Y N63Y C64Y 125.3(14) . . ?
N63Y C64Y H64F 109.5 . . ?
N63Y C64Y H64G 109.5 . . ?
H64F C64Y H64G 109.5 . . ?
N63Y C64Y H64H 109.5 . . ?
H64F C64Y H64H 109.5 . . ?
H64G C64Y H64H 109.5 . . ?
O71S N73S O72S 123.4(6) . . ?
O71S N73S C74S 118.3(6) . . ?
O72S N73S C74S 118.2(6) . . ?
N73S C74S H74A 109.5 . . ?
N73S C74S H74B 109.5 . . ?
H74A C74S H74B 109.5 . . ?
N73S C74S H74C 109.5 . . ?
H74A C74S H74C 109.5 . . ?
H74B C74S H74C 109.5 . . ?
O81S N83S O82S 120.9(7) . . ?
O81S N83S C84S 119.9(7) . . ?
O82S N83S C84S 118.4(5) . . ?
N83S C84S H84A 109.5 . . ?
N83S C84S H84B 109.5 . . ?
H84A C84S H84B 109.5 . . ?
N83S C84S H84C 109.5 . . ?
H84A C84S H84C 109.5 . . ?
H84B C84S H84C 109.5 . . ?
O91S N93S O92S 129.7(12) . . ?
O91S N93S C94S 118.2(11) . . ?
O92S N93S C94S 108.8(10) . . ?
N93S C94S H94A 109.5 . . ?
N93S C94S H94B 109.5 . . ?
H94A C94S H94B 109.5 . . ?
N93S C94S H94C 109.5 . . ?
H94A C94S H94C 109.5 . . ?
H94B C94S H94C 109.5 . . ?
O11T N13T O12T 120.07(2) . . ?
O11T N13T C14T 119.71(2) . . ?
O12T N13T C14T 120.22(3) . . ?
N13T C14T H14F 109.5 . . ?
N13T C14T H14G 109.5 . . ?
H14F C14T H14G 109.5 . . ?
N13T C14T H14H 109.5 . . ?
H14F C14T H14H 109.5 . . ?
H14G C14T H14H 109.5 . . ?
O21T N23T O22T 121.2(8) . . ?
O21T N23T C24T 118.9(8) . . ?
O22T N23T C24T 119.8(7) . . ?
N23T C24T H24F 109.5 . . ?
N23T C24T H24G 109.5 . . ?
H24F C24T H24G 109.5 . . ?
N23T C24T H24H 109.5 . . ?
H24F C24T H24H 109.5 . . ?
H24G C24T H24H 109.5 . . ?
O31T N33T O32T 119.0(11) . . ?
O31T N33T C34T 119.4(10) . . ?
O32T N33T C34T 120.8(10) . . ?
N33T C34T H34I 109.5 . . ?
N33T C34T H34J 109.5 . . ?
H34I C34T H34J 109.5 . . ?
N33T C34T H34K 109.5 . . ?
H34I C34T H34K 109.5 . . ?
H34J C34T H34K 109.5 . . ?
F85 O41T B81 74.9(8) 2_656 2_656 ?
F85 O41T F84 120.0(11) 2_656 2_656 ?
B81 O41T F84 49.9(4) 2_656 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N322 2.123(4) . ?
Co1 N311 2.137(4) . ?
Co1 N122 2.145(4) . ?
Co1 N222 2.154(4) . ?
Co1 N211 2.154(4) . ?
Co1 N111 2.170(4) . ?
Co2 N522 2.124(4) . ?
Co2 N131 2.138(4) . ?
Co2 N511 2.145(4) . ?
Co2 N142 2.153(4) . ?
Co2 N422 2.194(4) . ?
Co2 N411 2.203(4) . ?
Co3 N622 2.136(4) . ?
Co3 N442 2.141(4) . ?
Co3 N231 2.146(5) . ?
Co3 N431 2.161(5) . ?
Co3 N611 2.167(5) . ?
Co3 N242 2.168(4) . ?
Co4 N531 2.129(4) . ?
Co4 N542 2.134(4) . ?
Co4 N331 2.140(4) . ?
Co4 N642 2.160(4) . ?
Co4 N342 2.165(4) . ?
Co4 N631 2.182(4) . ?
N111 C116 1.320(6) . ?
N111 C112 1.348(6) . ?
C112 C113 1.401(7) . ?
C112 C123 1.470(7) . ?
C113 C114 1.373(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.406(7) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 N122 1.356(6) . ?
N121 C125 1.373(7) . ?
N121 C126 1.449(6) . ?
N122 C123 1.358(6) . ?
C123 C124 1.395(7) . ?
C124 C125 1.361(8) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C151 1.499(6) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
N131 C136 1.304(7) . ?
N131 C132 1.356(7) . ?
C132 C133 1.395(7) . ?
C132 C143 1.478(7) . ?
C133 C134 1.374(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.376(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.395(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N141 N142 1.333(6) . ?
N141 C145 1.353(6) . ?
N141 C146 1.486(6) . ?
N142 C143 1.352(6) . ?
C143 C144 1.394(7) . ?
C144 C145 1.370(7) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C153 1.524(6) . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
C151 C156 1.393(7) . ?
C151 C152 1.398(6) . ?
C152 C153 1.399(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.401(7) . ?
C154 C155 1.408(7) . ?
C154 H154 0.9500 . ?
C155 C156 1.383(7) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N211 C216 1.345(7) . ?
N211 C212 1.370(7) . ?
C212 C213 1.370(7) . ?
C212 C223 1.464(8) . ?
C213 C214 1.394(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.373(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.399(7) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N221 C225 1.341(7) . ?
N221 N222 1.356(6) . ?
N221 C226 1.466(7) . ?
N222 C223 1.350(6) . ?
C223 C224 1.394(8) . ?
C224 C225 1.374(8) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 C251 1.523(7) . ?
C226 H22A 0.9900 . ?
C226 H22B 0.9900 . ?
N231 C236 1.333(8) . ?
N231 C232 1.354(8) . ?
C232 C233 1.392(8) . ?
C232 C243 1.444(8) . ?
C233 C234 1.401(11) . ?
C233 H233 0.9500 . ?
C234 C235 1.358(11) . ?
C234 H234 0.9500 . ?
C235 C236 1.373(9) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
N241 C245 1.330(7) . ?
N241 N242 1.354(6) . ?
N241 C246 1.464(6) . ?
N242 C243 1.353(6) . ?
C243 C244 1.408(8) . ?
C244 C245 1.403(8) . ?
C244 H244 0.9500 . ?
C245 H245 0.9500 . ?
C246 C253 1.493(7) . ?
C246 H24A 0.9900 . ?
C246 H24B 0.9900 . ?
C251 C252 1.380(7) . ?
C251 C256 1.410(8) . ?
C252 C253 1.400(7) . ?
C252 H252 0.9500 . ?
C253 C254 1.410(7) . ?
C254 C255 1.412(8) . ?
C254 H254 0.9500 . ?
C255 C256 1.362(8) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N311 C316 1.358(7) . ?
N311 C312 1.358(6) . ?
C312 C313 1.412(7) . ?
C312 C323 1.452(7) . ?
C313 C314 1.387(8) . ?
C313 H313 0.9500 . ?
C314 C315 1.397(9) . ?
C314 H314 0.9500 . ?
C315 C316 1.358(9) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
N321 C325 1.347(6) . ?
N321 N322 1.355(5) . ?
N321 C326 1.461(6) . ?
N322 C323 1.359(6) . ?
C323 C324 1.370(7) . ?
C324 C325 1.382(7) . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C326 C351 1.510(7) . ?
C326 H32A 0.9900 . ?
C326 H32B 0.9900 . ?
N331 C336 1.336(7) . ?
N331 C332 1.345(7) . ?
C332 C333 1.385(8) . ?
C332 C343 1.494(7) . ?
C333 C334 1.423(9) . ?
C333 H333 0.9500 . ?
C334 C335 1.376(9) . ?
C334 H334 0.9500 . ?
C335 C336 1.408(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
N341 N342 1.353(6) . ?
N341 C345 1.358(7) . ?
N341 C346 1.460(7) . ?
N342 C343 1.344(7) . ?
C343 C344 1.379(7) . ?
C344 C345 1.396(8) . ?
C344 H344 0.9500 . ?
C345 H345 0.9500 . ?
C346 C353 1.529(6) . ?
C346 H34A 0.9900 . ?
C346 H34B 0.9900 . ?
C351 C356 1.376(7) . ?
C351 C352 1.407(6) . ?
C352 C353 1.396(7) . ?
C352 H352 0.9500 . ?
C353 C354 1.403(7) . ?
C354 C355 1.390(7) . ?
C354 H354 0.9500 . ?
C355 C356 1.404(7) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
N411 C412 1.340(7) . ?
N411 C416 1.342(7) . ?
C412 C413 1.380(8) . ?
C412 C423 1.469(8) . ?
C413 C414 1.398(9) . ?
C413 H413 0.9500 . ?
C414 C415 1.389(9) . ?
C414 H414 0.9500 . ?
C415 C416 1.394(9) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
N421 N422 1.339(6) . ?
N421 C425 1.364(7) . ?
N421 C426 1.455(7) . ?
N422 C423 1.326(7) . ?
C423 C424 1.403(8) . ?
C424 C425 1.372(8) . ?
C424 H424 0.9500 . ?
C425 H425 0.9500 . ?
C426 C451 1.501(7) . ?
C426 H42A 0.9900 . ?
C426 H42B 0.9900 . ?
N431 C432 1.349(7) . ?
N431 C436 1.350(8) . ?
C432 C433 1.377(8) . ?
C432 C443 1.467(8) . ?
C433 C434 1.376(11) . ?
C433 H433 0.9500 . ?
C434 C435 1.417(13) . ?
C434 H434 0.9500 . ?
C435 C436 1.371(10) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
N441 N442 1.360(6) . ?
N441 C445 1.367(7) . ?
N441 C446 1.444(7) . ?
N442 C443 1.358(7) . ?
C443 C444 1.383(8) . ?
C444 C445 1.370(9) . ?
C444 H444 0.9500 . ?
C445 H445 0.9500 . ?
C446 C453 1.522(8) 2_556 ?
C446 H44A 0.9900 . ?
C446 H44B 0.9900 . ?
C451 C456 1.379(7) . ?
C451 C452 1.415(8) . ?
C452 C453 1.373(7) . ?
C452 H452 0.9500 . ?
C453 C454 1.407(8) . ?
C453 C446 1.522(8) 2_556 ?
C454 C455 1.390(8) . ?
C454 H454 0.9500 . ?
C455 C456 1.402(8) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
N511 C512 1.341(7) . ?
N511 C516 1.346(6) . ?
C512 C513 1.385(7) . ?
C512 C523 1.468(7) . ?
C513 C514 1.381(8) . ?
C513 H513 0.9500 . ?
C514 C515 1.381(9) . ?
C514 H514 0.9500 . ?
C515 C516 1.383(7) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
N521 C525 1.329(7) . ?
N521 N522 1.374(5) . ?
N521 C526 1.467(7) . ?
N522 C523 1.360(7) . ?
C523 C524 1.387(7) . ?
C524 C525 1.374(8) . ?
C524 H524 0.9500 . ?
C525 H525 0.9500 . ?
C526 C553 1.531(7) 2_556 ?
C526 H52A 0.9900 . ?
C526 H52B 0.9900 . ?
N531 C536 1.352(6) . ?
N531 C532 1.363(6) . ?
C532 C533 1.371(7) . ?
C532 C545 1.456(7) . ?
C533 C534 1.386(7) . ?
C533 H533 0.9500 . ?
C534 C535 1.367(8) . ?
C534 H534 0.9500 . ?
C535 C536 1.365(8) . ?
C535 H535 0.9500 . ?
C536 H536 0.9500 . ?
N541 N542 1.357(5) . ?
N541 C543 1.363(6) . ?
N541 C546 1.458(6) . ?
N542 C545 1.359(6) . ?
C543 C544 1.370(7) . ?
C543 H543 0.9500 . ?
C544 C545 1.406(6) . ?
C544 H544 0.9500 . ?
C546 C551 1.495(7) . ?
C546 H54A 0.9900 . ?
C546 H54B 0.9900 . ?
C551 C556 1.384(7) . ?
C551 C552 1.428(7) . ?
C552 C553 1.383(7) . ?
C552 H552 0.9500 . ?
C553 C554 1.393(7) . ?
C553 C526 1.531(7) 2_556 ?
C554 C555 1.398(8) . ?
C554 H554 0.9500 . ?
C555 C556 1.386(8) . ?
C555 H555 0.9500 . ?
C556 H556 0.9500 . ?
N611 C612 1.343(8) . ?
N611 C616 1.345(8) . ?
C612 C613 1.391(9) . ?
C612 C623 1.477(8) . ?
C613 C614 1.400(11) . ?
C613 H613 0.9500 . ?
C614 C615 1.375(11) . ?
C614 H614 0.9500 . ?
C615 C616 1.381(10) . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?
N621 N622 1.332(6) . ?
N621 C625 1.360(7) . ?
N621 C626 1.471(7) . ?
N622 C623 1.356(7) . ?
C623 C624 1.411(8) . ?
C624 C625 1.342(9) . ?
C624 H624 0.9500 . ?
C625 H625 0.9500 . ?
C626 C651 1.527(8) 2_556 ?
C626 H62A 0.9900 . ?
C626 H62B 0.9900 . ?
N631 C636 1.339(7) . ?
N631 C632 1.339(7) . ?
C632 C633 1.385(7) . ?
C632 C643 1.489(7) . ?
C633 C634 1.364(9) . ?
C633 H633 0.9500 . ?
C634 C635 1.407(10) . ?
C634 H634 0.9500 . ?
C635 C636 1.378(8) . ?
C635 H635 0.9500 . ?
C636 H636 0.9500 . ?
N641 N642 1.337(6) . ?
N641 C645 1.346(7) . ?
N641 C646 1.471(6) . ?
N642 C643 1.346(6) . ?
C643 C644 1.392(8) . ?
C644 C645 1.381(9) . ?
C644 H644 0.9500 . ?
C645 H645 0.9500 . ?
C646 C653 1.510(8) . ?
C646 H64A 0.9900 . ?
C646 H64B 0.9900 . ?
C651 C656 1.393(8) . ?
C651 C652 1.394(8) . ?
C651 C626 1.527(8) 2_556 ?
C652 C653 1.407(8) . ?
C652 H652 0.9500 . ?
C653 C654 1.383(7) . ?
C654 C655 1.397(9) . ?
C654 H654 0.9500 . ?
C655 C656 1.375(9) . ?
C655 H655 0.9500 . ?
C656 H656 0.9500 . ?
B11 F15 1.364(8) . ?
B11 F14 1.399(7) . ?
B11 F13 1.406(7) . ?
B11 F12 1.425(8) . ?
B21 F23 1.362(9) . ?
B21 F24 1.389(9) . ?
B21 F25 1.400(9) . ?
B21 F22 1.416(9) . ?
B31 F33Y 1.3783(19) . ?
B31 F34X 1.3792(19) . ?
B31 F33X 1.3796(19) . ?
B31 F34Y 1.3798(19) . ?
B31 F32 1.381(2) . ?
B31 F35X 1.3810(19) . ?
B31 F35Y 1.3812(19) . ?
B41 F45 1.382(7) . ?
B41 F43 1.391(9) . ?
B41 F42 1.394(8) . ?
B41 F44 1.396(9) . ?
B51 F53 1.382(2) . ?
B51 F55 1.383(2) . ?
B51 F54 1.383(2) . ?
B51 F52 1.383(2) . ?
B61 F62 1.310(11) . ?
B61 F64 1.367(11) . ?
B61 F63 1.380(13) . ?
B61 F65 1.414(12) . ?
B71 F73X 1.373(2) . ?
B71 F75Y 1.376(2) . ?
B71 F72Y 1.376(2) . ?
B71 F74X 1.378(2) . ?
B71 F73Y 1.380(2) . ?
B71 F75X 1.385(2) . ?
B71 F72X 1.385(2) . ?
B71 F74Y 1.389(2) . ?
B81 O41T 1.370(11) 2_656 ?
B81 F85 1.379(2) . ?
B81 F83 1.379(2) . ?
B81 F82 1.380(2) . ?
B81 F84 1.382(2) . ?
F84 O41T 1.784(11) 2_656 ?
F85 O41T 0.748(10) 2_656 ?
O11S N13S 1.203(6) . ?
O12S N13S 1.215(7) . ?
N13S C14S 1.464(8) . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
O21S N23S 1.233(7) . ?
O22S N23S 1.188(6) . ?
N23S C24S 1.487(8) . ?
C24S H24C 0.9800 . ?
C24S H24D 0.9800 . ?
C24S H24E 0.9800 . ?
O31S N33S 1.133(12) . ?
O32S N33S 1.302(12) . ?
N33S C34S 1.386(13) . ?
C34S H34C 0.9800 . ?
C34S H34D 0.9800 . ?
C34S H34E 0.9800 . ?
O41S N43S 1.228(8) . ?
O42S N43S 1.282(8) . ?
N43S C44S 1.379(8) . ?
C44S H44C 0.9800 . ?
C44S H44D 0.9800 . ?
C44S H44E 0.9800 . ?
O51S N53S 1.252(8) . ?
O52S N53S 1.237(8) . ?
N53S C54S 1.417(9) . ?
C54S H54C 0.9800 . ?
C54S H54D 0.9800 . ?
C54S H54E 0.9800 . ?
O61X N63X 1.226(8) . ?
O62X N63X 1.183(8) . ?
N63X C64X 1.471(10) . ?
C64X H64C 0.9800 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
O61Y N63Y 1.248(13) . ?
O62Y N63Y 1.260(14) . ?
N63Y C64Y 1.378(15) . ?
C64Y H64F 0.9800 . ?
C64Y H64G 0.9800 . ?
C64Y H64H 0.9800 . ?
O71S N73S 1.211(7) . ?
O72S N73S 1.232(7) . ?
N73S C74S 1.497(8) . ?
C74S H74A 0.9800 . ?
C74S H74B 0.9800 . ?
C74S H74C 0.9800 . ?
O81S N83S 1.192(7) . ?
O82S N83S 1.233(8) . ?
N83S C84S 1.497(9) . ?
C84S H84A 0.9800 . ?
C84S H84B 0.9800 . ?
C84S H84C 0.9800 . ?
O91S N93S 1.161(12) . ?
O92S N93S 1.255(11) . ?
N93S C94S 1.468(13) . ?
C94S H94A 0.9800 . ?
C94S H94B 0.9800 . ?
C94S H94C 0.9800 . ?
O11T N13T 1.2271(2) . ?
O12T N13T 1.2591(3) . ?
N13T C14T 1.4051(2) . ?
C14T H14F 0.9800 . ?
C14T H14G 0.9800 . ?
C14T H14H 0.9800 . ?
O21T N23T 1.203(9) . ?
O22T N23T 1.245(9) . ?
N23T C24T 1.485(10) . ?
C24T H24F 0.9800 . ?
C24T H24G 0.9800 . ?
C24T H24H 0.9800 . ?
O31T N33T 1.222(12) . ?
O32T N33T 1.279(12) . ?
N33T C34T 1.420(12) . ?
C34T H34I 0.9800 . ?
C34T H34J 0.9800 . ?
C34T H34K 0.9800 . ?
O41T F85 0.748(10) 2_656 ?
O41T B81 1.370(11) 2_656 ?
O41T F84 1.784(11) 2_656 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N322 Co1 N111 C116 -89.0(4) . . . . ?
N311 Co1 N111 C116 29(3) . . . . ?
N122 Co1 N111 C116 -174.8(4) . . . . ?
N222 Co1 N111 C116 17.8(4) . . . . ?
N211 Co1 N111 C116 94.4(4) . . . . ?
N322 Co1 N111 C112 100.7(3) . . . . ?
N311 Co1 N111 C112 -141(2) . . . . ?
N122 Co1 N111 C112 14.9(3) . . . . ?
N222 Co1 N111 C112 -152.6(3) . . . . ?
N211 Co1 N111 C112 -76.0(3) . . . . ?
C116 N111 C112 C113 -1.2(7) . . . . ?
Co1 N111 C112 C113 169.9(4) . . . . ?
C116 N111 C112 C123 176.8(4) . . . . ?
Co1 N111 C112 C123 -12.1(5) . . . . ?
N111 C112 C113 C114 -0.3(8) . . . . ?
C123 C112 C113 C114 -178.2(5) . . . . ?
C112 C113 C114 C115 2.1(9) . . . . ?
C113 C114 C115 C116 -2.2(9) . . . . ?
C112 N111 C116 C115 1.1(7) . . . . ?
Co1 N111 C116 C115 -168.8(4) . . . . ?
C114 C115 C116 N111 0.6(8) . . . . ?
C125 N121 N122 C123 1.1(5) . . . . ?
C126 N121 N122 C123 163.4(4) . . . . ?
C125 N121 N122 Co1 158.4(4) . . . . ?
C126 N121 N122 Co1 -39.3(6) . . . . ?
N322 Co1 N122 N121 83.3(4) . . . . ?
N311 Co1 N122 N121 6.8(5) . . . . ?
N222 Co1 N122 N121 -128.6(5) . . . . ?
N211 Co1 N122 N121 -87.0(4) . . . . ?
N111 Co1 N122 N121 -171.8(5) . . . . ?
N322 Co1 N122 C123 -120.6(3) . . . . ?
N311 Co1 N122 C123 162.9(3) . . . . ?
N222 Co1 N122 C123 27.5(7) . . . . ?
N211 Co1 N122 C123 69.1(3) . . . . ?
N111 Co1 N122 C123 -15.7(3) . . . . ?
N121 N122 C123 C124 -0.1(5) . . . . ?
Co1 N122 C123 C124 -163.5(3) . . . . ?
N121 N122 C123 C112 178.1(4) . . . . ?
Co1 N122 C123 C112 14.7(5) . . . . ?
N111 C112 C123 N122 -1.6(6) . . . . ?
C113 C112 C123 N122 176.4(5) . . . . ?
N111 C112 C123 C124 176.1(5) . . . . ?
C113 C112 C123 C124 -5.9(9) . . . . ?
N122 C123 C124 C125 -0.9(6) . . . . ?
C112 C123 C124 C125 -178.7(5) . . . . ?
C123 C124 C125 N121 1.6(6) . . . . ?
N122 N121 C125 C124 -1.7(6) . . . . ?
C126 N121 C125 C124 -162.4(5) . . . . ?
N122 N121 C126 C151 -78.7(5) . . . . ?
C125 N121 C126 C151 80.2(6) . . . . ?
N522 Co2 N131 C136 92.9(5) . . . . ?
N511 Co2 N131 C136 -154(2) . . . . ?
N142 Co2 N131 C136 -178.1(5) . . . . ?
N422 Co2 N131 C136 -71.8(5) . . . . ?
N411 Co2 N131 C136 3.5(5) . . . . ?
N522 Co2 N131 C132 -93.5(4) . . . . ?
N511 Co2 N131 C132 20(2) . . . . ?
N142 Co2 N131 C132 -4.5(3) . . . . ?
N422 Co2 N131 C132 101.7(4) . . . . ?
N411 Co2 N131 C132 177.1(4) . . . . ?
C136 N131 C132 C133 -3.1(7) . . . . ?
Co2 N131 C132 C133 -177.3(4) . . . . ?
C136 N131 C132 C143 -178.7(5) . . . . ?
Co2 N131 C132 C143 7.1(5) . . . . ?
N131 C132 C133 C134 2.1(8) . . . . ?
C143 C132 C133 C134 177.3(5) . . . . ?
C132 C133 C134 C135 -1.2(9) . . . . ?
C133 C134 C135 C136 1.4(9) . . . . ?
C132 N131 C136 C135 3.5(8) . . . . ?
Co2 N131 C136 C135 176.9(4) . . . . ?
C134 C135 C136 N131 -2.7(9) . . . . ?
C145 N141 N142 C143 2.2(5) . . . . ?
C146 N141 N142 C143 -179.4(4) . . . . ?
C145 N141 N142 Co2 173.8(4) . . . . ?
C146 N141 N142 Co2 -7.8(7) . . . . ?
N522 Co2 N142 N141 -65.5(5) . . . . ?
N131 Co2 N142 N141 -170.1(5) . . . . ?
N511 Co2 N142 N141 11.6(5) . . . . ?
N422 Co2 N142 N141 104.1(5) . . . . ?
N411 Co2 N142 N141 -155.2(13) . . . . ?
N522 Co2 N142 C143 105.7(3) . . . . ?
N131 Co2 N142 C143 1.0(3) . . . . ?
N511 Co2 N142 C143 -177.2(3) . . . . ?
N422 Co2 N142 C143 -84.7(3) . . . . ?
N411 Co2 N142 C143 15.9(16) . . . . ?
N141 N142 C143 C144 -1.7(5) . . . . ?
Co2 N142 C143 C144 -176.0(3) . . . . ?
N141 N142 C143 C132 176.7(4) . . . . ?
Co2 N142 C143 C132 2.4(5) . . . . ?
N131 C132 C143 N142 -6.4(6) . . . . ?
C133 C132 C143 N142 178.0(5) . . . . ?
N131 C132 C143 C144 171.7(5) . . . . ?
C133 C132 C143 C144 -3.9(8) . . . . ?
N142 C143 C144 C145 0.7(5) . . . . ?
C132 C143 C144 C145 -177.6(5) . . . . ?
N142 N141 C145 C144 -1.9(5) . . . . ?
C146 N141 C145 C144 179.8(4) . . . . ?
C143 C144 C145 N141 0.7(5) . . . . ?
N142 N141 C146 C153 -89.9(5) . . . . ?
C145 N141 C146 C153 88.3(5) . . . . ?
N121 C126 C151 C156 -0.5(7) . . . . ?
N121 C126 C151 C152 179.9(4) . . . . ?
C156 C151 C152 C153 1.4(7) . . . . ?
C126 C151 C152 C153 -179.0(4) . . . . ?
C151 C152 C153 C154 -0.9(7) . . . . ?
C151 C152 C153 C146 176.1(4) . . . . ?
N141 C146 C153 C152 166.0(4) . . . . ?
N141 C146 C153 C154 -17.0(6) . . . . ?
C152 C153 C154 C155 -0.1(7) . . . . ?
C146 C153 C154 C155 -177.1(4) . . . . ?
C153 C154 C155 C156 0.7(7) . . . . ?
C154 C155 C156 C151 -0.1(8) . . . . ?
C152 C151 C156 C155 -0.9(7) . . . . ?
C126 C151 C156 C155 179.5(5) . . . . ?
N322 Co1 N211 C216 -65.7(11) . . . . ?
N311 Co1 N211 C216 -88.3(4) . . . . ?
N122 Co1 N211 C216 18.5(4) . . . . ?
N222 Co1 N211 C216 -174.0(5) . . . . ?
N111 Co1 N211 C216 94.8(4) . . . . ?
N322 Co1 N211 C212 117.8(9) . . . . ?
N311 Co1 N211 C212 95.2(4) . . . . ?
N122 Co1 N211 C212 -158.0(4) . . . . ?
N222 Co1 N211 C212 9.5(4) . . . . ?
N111 Co1 N211 C212 -81.6(4) . . . . ?
C216 N211 C212 C213 -3.8(8) . . . . ?
Co1 N211 C212 C213 172.9(5) . . . . ?
C216 N211 C212 C223 176.7(5) . . . . ?
Co1 N211 C212 C223 -6.5(6) . . . . ?
N211 C212 C213 C214 1.2(9) . . . . ?
C223 C212 C213 C214 -179.3(6) . . . . ?
C212 C213 C214 C215 2.1(10) . . . . ?
C213 C214 C215 C216 -2.7(10) . . . . ?
C212 N211 C216 C215 3.2(8) . . . . ?
Co1 N211 C216 C215 -173.2(4) . . . . ?
C214 C215 C216 N211 0.1(9) . . . . ?
C225 N221 N222 C223 0.6(6) . . . . ?
C226 N221 N222 C223 172.1(4) . . . . ?
C225 N221 N222 Co1 163.6(4) . . . . ?
C226 N221 N222 Co1 -24.9(7) . . . . ?
N322 Co1 N222 C223 178.5(3) . . . . ?
N311 Co1 N222 C223 -105.8(4) . . . . ?
N122 Co1 N222 C223 31.8(7) . . . . ?
N211 Co1 N222 C223 -11.2(3) . . . . ?
N111 Co1 N222 C223 73.5(4) . . . . ?
N322 Co1 N222 N221 16.6(5) . . . . ?
N311 Co1 N222 N221 92.3(5) . . . . ?
N122 Co1 N222 N221 -130.0(5) . . . . ?
N211 Co1 N222 N221 -173.1(5) . . . . ?
N111 Co1 N222 N221 -88.4(5) . . . . ?
N221 N222 C223 C224 -0.5(6) . . . . ?
Co1 N222 C223 C224 -168.8(4) . . . . ?
N221 N222 C223 C212 179.9(5) . . . . ?
Co1 N222 C223 C212 11.7(6) . . . . ?
N211 C212 C223 N222 -3.5(7) . . . . ?
C213 C212 C223 N222 177.0(5) . . . . ?
N211 C212 C223 C224 177.0(5) . . . . ?
C213 C212 C223 C224 -2.4(10) . . . . ?
N222 C223 C224 C225 0.3(6) . . . . ?
C212 C223 C224 C225 179.7(6) . . . . ?
N222 N221 C225 C224 -0.4(6) . . . . ?
C226 N221 C225 C224 -171.3(5) . . . . ?
C223 C224 C225 N221 0.1(6) . . . . ?
C225 N221 C226 C251 90.5(6) . . . . ?
N222 N221 C226 C251 -79.7(6) . . . . ?
N622 Co3 N231 C236 73.2(5) . . . . ?
N442 Co3 N231 C236 -120.9(11) . . . . ?
N431 Co3 N231 C236 -98.4(5) . . . . ?
N611 Co3 N231 C236 -3.9(5) . . . . ?
N242 Co3 N231 C236 175.6(5) . . . . ?
N622 Co3 N231 C232 -104.8(4) . . . . ?
N442 Co3 N231 C232 61.1(13) . . . . ?
N431 Co3 N231 C232 83.6(4) . . . . ?
N611 Co3 N231 C232 178.0(4) . . . . ?
N242 Co3 N231 C232 -2.4(4) . . . . ?
C236 N231 C232 C233 0.2(8) . . . . ?
Co3 N231 C232 C233 178.4(5) . . . . ?
C236 N231 C232 C243 -178.6(5) . . . . ?
Co3 N231 C232 C243 -0.4(6) . . . . ?
N231 C232 C233 C234 0.2(9) . . . . ?
C243 C232 C233 C234 178.9(6) . . . . ?
C232 C233 C234 C235 -1.4(11) . . . . ?
C233 C234 C235 C236 2.2(12) . . . . ?
C232 N231 C236 C235 0.6(9) . . . . ?
Co3 N231 C236 C235 -177.4(5) . . . . ?
C234 C235 C236 N231 -1.8(11) . . . . ?
C245 N241 N242 C243 1.1(6) . . . . ?
C246 N241 N242 C243 178.3(4) . . . . ?
C245 N241 N242 Co3 -171.3(4) . . . . ?
C246 N241 N242 Co3 5.9(8) . . . . ?
N622 Co3 N242 C243 92.0(4) . . . . ?
N442 Co3 N242 C243 -166.5(3) . . . . ?
N231 Co3 N242 C243 5.0(3) . . . . ?
N431 Co3 N242 C243 -90.0(4) . . . . ?
N611 Co3 N242 C243 8.4(15) . . . . ?
N622 Co3 N242 N241 -95.9(5) . . . . ?
N442 Co3 N242 N241 5.6(5) . . . . ?
N231 Co3 N242 N241 177.2(5) . . . . ?
N431 Co3 N242 N241 82.1(5) . . . . ?
N611 Co3 N242 N241 -179(68) . . . . ?
N241 N242 C243 C244 -1.7(5) . . . . ?
Co3 N242 C243 C244 173.2(3) . . . . ?
N241 N242 C243 C232 178.0(4) . . . . ?
Co3 N242 C243 C232 -7.1(6) . . . . ?
N231 C232 C243 N242 5.2(7) . . . . ?
C233 C232 C243 N242 -173.6(5) . . . . ?
N231 C232 C243 C244 -175.1(5) . . . . ?
C233 C232 C243 C244 6.1(9) . . . . ?
N242 C243 C244 C245 1.7(6) . . . . ?
C232 C243 C244 C245 -178.0(6) . . . . ?
N242 N241 C245 C244 -0.1(6) . . . . ?
C246 N241 C245 C244 -177.2(5) . . . . ?
C243 C244 C245 N241 -0.9(6) . . . . ?
C245 N241 C246 C253 75.5(7) . . . . ?
N242 N241 C246 C253 -101.3(5) . . . . ?
N221 C226 C251 C252 161.2(5) . . . . ?
N221 C226 C251 C256 -21.6(7) . . . . ?
C256 C251 C252 C253 -2.0(8) . . . . ?
C226 C251 C252 C253 175.3(5) . . . . ?
C251 C252 C253 C254 1.2(8) . . . . ?
C251 C252 C253 C246 -178.6(5) . . . . ?
N241 C246 C253 C252 -174.7(4) . . . . ?
N241 C246 C253 C254 5.5(8) . . . . ?
C252 C253 C254 C255 -0.5(8) . . . . ?
C246 C253 C254 C255 179.3(5) . . . . ?
C253 C254 C255 C256 0.8(9) . . . . ?
C254 C255 C256 C251 -1.6(10) . . . . ?
C252 C251 C256 C255 2.1(8) . . . . ?
C226 C251 C256 C255 -175.0(6) . . . . ?
N322 Co1 N311 C316 172.7(5) . . . . ?
N122 Co1 N311 C316 -101.9(4) . . . . ?
N222 Co1 N311 C316 65.3(5) . . . . ?
N211 Co1 N311 C316 -11.1(5) . . . . ?
N111 Co1 N311 C316 54(3) . . . . ?
N322 Co1 N311 C312 1.6(3) . . . . ?
N122 Co1 N311 C312 87.0(4) . . . . ?
N222 Co1 N311 C312 -105.9(4) . . . . ?
N211 Co1 N311 C312 177.7(4) . . . . ?
N111 Co1 N311 C312 -117(2) . . . . ?
C316 N311 C312 C313 0.1(7) . . . . ?
Co1 N311 C312 C313 172.0(4) . . . . ?
C316 N311 C312 C323 -179.3(4) . . . . ?
Co1 N311 C312 C323 -7.5(5) . . . . ?
N311 C312 C313 C314 -0.3(8) . . . . ?
C323 C312 C313 C314 179.1(5) . . . . ?
C312 C313 C314 C315 0.4(9) . . . . ?
C313 C314 C315 C316 -0.3(10) . . . . ?
C312 N311 C316 C315 0.0(8) . . . . ?
Co1 N311 C316 C315 -170.9(5) . . . . ?
C314 C315 C316 N311 0.2(10) . . . . ?
C325 N321 N322 C323 -1.8(5) . . . . ?
C326 N321 N322 C323 -175.8(4) . . . . ?
C325 N321 N322 Co1 -160.1(4) . . . . ?
C326 N321 N322 Co1 25.9(7) . . . . ?
N311 Co1 N322 N321 161.8(5) . . . . ?
N122 Co1 N322 N321 54.4(5) . . . . ?
N222 Co1 N322 N321 -115.6(4) . . . . ?
N211 Co1 N322 N321 138.6(9) . . . . ?
N111 Co1 N322 N321 -21.4(5) . . . . ?
N311 Co1 N322 C323 4.9(3) . . . . ?
N122 Co1 N322 C323 -102.5(3) . . . . ?
N222 Co1 N322 C323 87.6(3) . . . . ?
N211 Co1 N322 C323 -18.2(11) . . . . ?
N111 Co1 N322 C323 -178.2(3) . . . . ?
N321 N322 C323 C324 1.9(5) . . . . ?
Co1 N322 C323 C324 166.1(3) . . . . ?
N321 N322 C323 C312 -174.7(4) . . . . ?
Co1 N322 C323 C312 -10.5(5) . . . . ?
N311 C312 C323 N322 12.1(6) . . . . ?
C313 C312 C323 N322 -167.4(5) . . . . ?
N311 C312 C323 C324 -163.8(5) . . . . ?
C313 C312 C323 C324 16.8(8) . . . . ?
N322 C323 C324 C325 -1.3(5) . . . . ?
C312 C323 C324 C325 174.7(5) . . . . ?
N322 N321 C325 C324 1.0(5) . . . . ?
C326 N321 C325 C324 174.7(4) . . . . ?
C323 C324 C325 N321 0.2(5) . . . . ?
C325 N321 C326 C351 -93.1(6) . . . . ?
N322 N321 C326 C351 79.9(5) . . . . ?
N531 Co4 N331 C336 157(3) . . . . ?
N542 Co4 N331 C336 87.6(4) . . . . ?
N642 Co4 N331 C336 -14.6(4) . . . . ?
N342 Co4 N331 C336 177.8(4) . . . . ?
N631 Co4 N331 C336 -90.7(4) . . . . ?
N531 Co4 N331 C332 -29(3) . . . . ?
N542 Co4 N331 C332 -99.1(3) . . . . ?
N642 Co4 N331 C332 158.7(3) . . . . ?
N342 Co4 N331 C332 -9.0(3) . . . . ?
N631 Co4 N331 C332 82.5(3) . . . . ?
C336 N331 C332 C333 2.6(7) . . . . ?
Co4 N331 C332 C333 -171.2(4) . . . . ?
C336 N331 C332 C343 -178.0(4) . . . . ?
Co4 N331 C332 C343 8.2(5) . . . . ?
N331 C332 C333 C334 -0.9(8) . . . . ?
C343 C332 C333 C334 179.8(4) . . . . ?
C332 C333 C334 C335 -2.2(8) . . . . ?
C333 C334 C335 C336 3.5(8) . . . . ?
C332 N331 C336 C335 -1.2(7) . . . . ?
Co4 N331 C336 C335 171.9(4) . . . . ?
C334 C335 C336 N331 -1.8(8) . . . . ?
C345 N341 N342 C343 -2.4(5) . . . . ?
C346 N341 N342 C343 -173.1(4) . . . . ?
C345 N341 N342 Co4 -169.8(4) . . . . ?
C346 N341 N342 Co4 19.5(7) . . . . ?
N531 Co4 N342 C343 -172.6(3) . . . . ?
N542 Co4 N342 C343 109.7(3) . . . . ?
N331 Co4 N342 C343 8.4(3) . . . . ?
N642 Co4 N342 C343 -39.9(7) . . . . ?
N631 Co4 N342 C343 -75.7(3) . . . . ?
N531 Co4 N342 N341 -5.9(5) . . . . ?
N542 Co4 N342 N341 -83.6(5) . . . . ?
N331 Co4 N342 N341 175.1(5) . . . . ?
N642 Co4 N342 N341 126.8(6) . . . . ?
N631 Co4 N342 N341 91.0(5) . . . . ?
N341 N342 C343 C344 1.4(5) . . . . ?
Co4 N342 C343 C344 172.8(3) . . . . ?
N341 N342 C343 C332 -178.3(4) . . . . ?
Co4 N342 C343 C332 -6.9(5) . . . . ?
N331 C332 C343 N342 -0.7(6) . . . . ?
C333 C332 C343 N342 178.7(4) . . . . ?
N331 C332 C343 C344 179.7(5) . . . . ?
C333 C332 C343 C344 -0.9(8) . . . . ?
N342 C343 C344 C345 0.0(6) . . . . ?
C332 C343 C344 C345 179.7(5) . . . . ?
N342 N341 C345 C344 2.5(6) . . . . ?
C346 N341 C345 C344 172.8(4) . . . . ?
C343 C344 C345 N341 -1.5(6) . . . . ?
N342 N341 C346 C353 86.0(5) . . . . ?
C345 N341 C346 C353 -83.4(6) . . . . ?
N321 C326 C351 C356 20.8(6) . . . . ?
N321 C326 C351 C352 -160.5(4) . . . . ?
C356 C351 C352 C353 0.0(7) . . . . ?
C326 C351 C352 C353 -178.7(4) . . . . ?
C351 C352 C353 C354 -0.8(7) . . . . ?
C351 C352 C353 C346 -177.8(4) . . . . ?
N341 C346 C353 C352 -170.4(4) . . . . ?
N341 C346 C353 C354 12.6(6) . . . . ?
C352 C353 C354 C355 2.2(7) . . . . ?
C346 C353 C354 C355 179.1(4) . . . . ?
C353 C354 C355 C356 -2.7(7) . . . . ?
C352 C351 C356 C355 -0.5(7) . . . . ?
C326 C351 C356 C355 178.1(4) . . . . ?
C354 C355 C356 C351 1.9(8) . . . . ?
N522 Co2 N411 C412 154.6(4) . . . . ?
N131 Co2 N411 C412 -100.7(4) . . . . ?
N511 Co2 N411 C412 77.6(4) . . . . ?
N142 Co2 N411 C412 -115.4(14) . . . . ?
N422 Co2 N411 C412 -13.1(3) . . . . ?
N522 Co2 N411 C416 -13.3(4) . . . . ?
N131 Co2 N411 C416 91.3(4) . . . . ?
N511 Co2 N411 C416 -90.3(4) . . . . ?
N142 Co2 N411 C416 76.6(16) . . . . ?
N422 Co2 N411 C416 178.9(5) . . . . ?
C416 N411 C412 C413 2.7(8) . . . . ?
Co2 N411 C412 C413 -166.1(4) . . . . ?
C416 N411 C412 C423 -177.8(5) . . . . ?
Co2 N411 C412 C423 13.5(5) . . . . ?
N411 C412 C413 C414 -2.4(8) . . . . ?
C423 C412 C413 C414 178.1(5) . . . . ?
C412 C413 C414 C415 0.0(9) . . . . ?
C413 C414 C415 C416 2.0(9) . . . . ?
C412 N411 C416 C415 -0.6(8) . . . . ?
Co2 N411 C416 C415 166.9(4) . . . . ?
C414 C415 C416 N411 -1.8(9) . . . . ?
C425 N421 N422 C423 -1.7(5) . . . . ?
C426 N421 N422 C423 -178.9(4) . . . . ?
C425 N421 N422 Co2 -167.7(4) . . . . ?
C426 N421 N422 Co2 15.1(7) . . . . ?
N522 Co2 N422 C423 -26.3(6) . . . . ?
N131 Co2 N422 C423 107.5(3) . . . . ?
N511 Co2 N422 C423 -76.7(3) . . . . ?
N142 Co2 N422 C423 -175.4(3) . . . . ?
N411 Co2 N422 C423 10.8(3) . . . . ?
N522 Co2 N422 N421 139.0(5) . . . . ?
N131 Co2 N422 N421 -87.2(5) . . . . ?
N511 Co2 N422 N421 88.7(5) . . . . ?
N142 Co2 N422 N421 -10.1(5) . . . . ?
N411 Co2 N422 N421 176.1(5) . . . . ?
N421 N422 C423 C424 1.9(5) . . . . ?
Co2 N422 C423 C424 172.1(3) . . . . ?
N421 N422 C423 C412 -177.8(4) . . . . ?
Co2 N422 C423 C412 -7.6(5) . . . . ?
N411 C412 C423 N422 -4.0(7) . . . . ?
C413 C412 C423 N422 175.6(5) . . . . ?
N411 C412 C423 C424 176.4(5) . . . . ?
C413 C412 C423 C424 -4.0(9) . . . . ?
N422 C423 C424 C425 -1.4(6) . . . . ?
C412 C423 C424 C425 178.2(5) . . . . ?
N422 N421 C425 C424 0.9(6) . . . . ?
C426 N421 C425 C424 177.9(5) . . . . ?
C423 C424 C425 N421 0.3(6) . . . . ?
N422 N421 C426 C451 79.9(6) . . . . ?
C425 N421 C426 C451 -96.8(6) . . . . ?
N622 Co3 N431 C432 71.8(12) . . . . ?
N442 Co3 N431 C432 4.0(4) . . . . ?
N231 Co3 N431 C432 -172.3(4) . . . . ?
N611 Co3 N431 C432 91.4(4) . . . . ?
N242 Co3 N431 C432 -95.7(4) . . . . ?
N622 Co3 N431 C436 -111.3(11) . . . . ?
N442 Co3 N431 C436 -179.1(6) . . . . ?
N231 Co3 N431 C436 4.6(6) . . . . ?
N611 Co3 N431 C436 -91.7(6) . . . . ?
N242 Co3 N431 C436 81.2(6) . . . . ?
C436 N431 C432 C433 1.5(10) . . . . ?
Co3 N431 C432 C433 178.6(5) . . . . ?
C436 N431 C432 C443 -179.8(6) . . . . ?
Co3 N431 C432 C443 -2.6(7) . . . . ?
N431 C432 C433 C434 -4.6(12) . . . . ?
C443 C432 C433 C434 176.7(7) . . . . ?
C432 C433 C434 C435 3.6(14) . . . . ?
C433 C434 C435 C436 0.4(15) . . . . ?
C432 N431 C436 C435 2.8(11) . . . . ?
Co3 N431 C436 C435 -174.0(7) . . . . ?
C434 C435 C436 N431 -3.7(14) . . . . ?
C445 N441 N442 C443 0.6(6) . . . . ?
C446 N441 N442 C443 171.2(5) . . . . ?
C445 N441 N442 Co3 171.0(4) . . . . ?
C446 N441 N442 Co3 -18.5(8) . . . . ?
N622 Co3 N442 C443 -176.1(4) . . . . ?
N231 Co3 N442 C443 18.2(13) . . . . ?
N431 Co3 N442 C443 -4.9(4) . . . . ?
N611 Co3 N442 C443 -99.3(4) . . . . ?
N242 Co3 N442 C443 80.1(4) . . . . ?
N622 Co3 N442 N441 14.1(6) . . . . ?
N231 Co3 N442 N441 -151.6(10) . . . . ?
N431 Co3 N442 N441 -174.7(6) . . . . ?
N611 Co3 N442 N441 90.9(5) . . . . ?
N242 Co3 N442 N441 -89.7(5) . . . . ?
N441 N442 C443 C444 -0.2(6) . . . . ?
Co3 N442 C443 C444 -173.4(4) . . . . ?
N441 N442 C443 C432 178.4(5) . . . . ?
Co3 N442 C443 C432 5.2(6) . . . . ?
N431 C432 C443 N442 -1.7(8) . . . . ?
C433 C432 C443 N442 177.0(6) . . . . ?
N431 C432 C443 C444 176.6(6) . . . . ?
C433 C432 C443 C444 -4.7(10) . . . . ?
N442 C443 C444 C445 -0.2(7) . . . . ?
C432 C443 C444 C445 -178.6(6) . . . . ?
N442 N441 C445 C444 -0.8(6) . . . . ?
C446 N441 C445 C444 -170.7(5) . . . . ?
C443 C444 C445 N441 0.6(7) . . . . ?
N442 N441 C446 C453 -83.9(6) . . . 2_556 ?
C445 N441 C446 C453 85.0(7) . . . 2_556 ?
N421 C426 C451 C456 17.0(7) . . . . ?
N421 C426 C451 C452 -165.5(4) . . . . ?
C456 C451 C452 C453 -0.4(8) . . . . ?
C426 C451 C452 C453 -178.0(5) . . . . ?
C451 C452 C453 C454 -0.1(8) . . . . ?
C451 C452 C453 C446 -178.3(5) . . . 2_556 ?
C452 C453 C454 C455 0.9(8) . . . . ?
C446 C453 C454 C455 179.0(5) 2_556 . . . ?
C453 C454 C455 C456 -1.2(9) . . . . ?
C452 C451 C456 C455 0.1(8) . . . . ?
C426 C451 C456 C455 177.5(5) . . . . ?
C454 C455 C456 C451 0.8(9) . . . . ?
N522 Co2 N511 C512 -3.4(4) . . . . ?
N131 Co2 N511 C512 -118(2) . . . . ?
N142 Co2 N511 C512 -93.6(4) . . . . ?
N422 Co2 N511 C512 160.5(4) . . . . ?
N411 Co2 N511 C512 85.0(4) . . . . ?
N522 Co2 N511 C516 179.2(4) . . . . ?
N131 Co2 N511 C516 65(2) . . . . ?
N142 Co2 N511 C516 88.9(4) . . . . ?
N422 Co2 N511 C516 -17.0(4) . . . . ?
N411 Co2 N511 C516 -92.5(4) . . . . ?
C516 N511 C512 C513 -0.5(8) . . . . ?
Co2 N511 C512 C513 -178.1(5) . . . . ?
C516 N511 C512 C523 -179.9(5) . . . . ?
Co2 N511 C512 C523 2.5(6) . . . . ?
N511 C512 C513 C514 -0.3(10) . . . . ?
C523 C512 C513 C514 179.1(6) . . . . ?
C512 C513 C514 C515 2.1(10) . . . . ?
C513 C514 C515 C516 -3.0(10) . . . . ?
C512 N511 C516 C515 -0.5(8) . . . . ?
Co2 N511 C516 C515 176.9(4) . . . . ?
C514 C515 C516 N511 2.2(9) . . . . ?
C525 N521 N522 C523 -0.9(6) . . . . ?
C526 N521 N522 C523 -178.0(4) . . . . ?
C525 N521 N522 Co2 -169.6(4) . . . . ?
C526 N521 N522 Co2 13.3(7) . . . . ?
N131 Co2 N522 C523 179.8(4) . . . . ?
N511 Co2 N522 C523 3.8(4) . . . . ?
N142 Co2 N522 C523 101.9(4) . . . . ?
N422 Co2 N522 C523 -48.4(6) . . . . ?
N411 Co2 N522 C523 -84.2(4) . . . . ?
N131 Co2 N522 N521 -12.2(5) . . . . ?
N511 Co2 N522 N521 171.7(5) . . . . ?
N142 Co2 N522 N521 -90.1(5) . . . . ?
N422 Co2 N522 N521 119.5(5) . . . . ?
N411 Co2 N522 N521 83.8(5) . . . . ?
N521 N522 C523 C524 1.1(6) . . . . ?
Co2 N522 C523 C524 173.1(4) . . . . ?
N521 N522 C523 C512 -175.8(4) . . . . ?
Co2 N522 C523 C512 -3.8(6) . . . . ?
N511 C512 C523 N522 0.9(7) . . . . ?
C513 C512 C523 N522 -178.5(5) . . . . ?
N511 C512 C523 C524 -175.3(6) . . . . ?
C513 C512 C523 C524 5.3(10) . . . . ?
N522 C523 C524 C525 -0.9(6) . . . . ?
C512 C523 C524 C525 175.4(6) . . . . ?
N522 N521 C525 C524 0.3(6) . . . . ?
C526 N521 C525 C524 177.1(5) . . . . ?
C523 C524 C525 N521 0.4(6) . . . . ?
C525 N521 C526 C553 -98.8(6) . . . 2_556 ?
N522 N521 C526 C553 77.7(6) . . . 2_556 ?
N542 Co4 N531 C536 -170.4(4) . . . . ?
N331 Co4 N531 C536 119(3) . . . . ?
N642 Co4 N531 C536 -68.8(4) . . . . ?
N342 Co4 N531 C536 99.1(4) . . . . ?
N631 Co4 N531 C536 7.7(4) . . . . ?
N542 Co4 N531 C532 6.1(3) . . . . ?
N331 Co4 N531 C532 -64(3) . . . . ?
N642 Co4 N531 C532 107.7(3) . . . . ?
N342 Co4 N531 C532 -84.4(3) . . . . ?
N631 Co4 N531 C532 -175.8(3) . . . . ?
C536 N531 C532 C533 -0.7(7) . . . . ?
Co4 N531 C532 C533 -177.5(4) . . . . ?
C536 N531 C532 C545 175.6(4) . . . . ?
Co4 N531 C532 C545 -1.2(5) . . . . ?
N531 C532 C533 C534 0.3(7) . . . . ?
C545 C532 C533 C534 -175.7(5) . . . . ?
C532 C533 C534 C535 0.0(8) . . . . ?
C533 C534 C535 C536 0.0(8) . . . . ?
C532 N531 C536 C535 0.8(7) . . . . ?
Co4 N531 C536 C535 177.2(4) . . . . ?
C534 C535 C536 N531 -0.5(8) . . . . ?
C543 N541 N542 C545 0.3(5) . . . . ?
C546 N541 N542 C545 170.8(4) . . . . ?
C543 N541 N542 Co4 165.0(4) . . . . ?
C546 N541 N542 Co4 -24.6(7) . . . . ?
N531 Co4 N542 N541 -174.1(5) . . . . ?
N331 Co4 N542 N541 3.1(5) . . . . ?
N642 Co4 N542 N541 96.9(5) . . . . ?
N342 Co4 N542 N541 -74.6(5) . . . . ?
N631 Co4 N542 N541 167.6(13) . . . . ?
N531 Co4 N542 C545 -10.3(3) . . . . ?
N331 Co4 N542 C545 167.0(3) . . . . ?
N642 Co4 N542 C545 -99.2(3) . . . . ?
N342 Co4 N542 C545 89.3(3) . . . . ?
N631 Co4 N542 C545 -28.5(16) . . . . ?
N542 N541 C543 C544 -1.3(6) . . . . ?
C546 N541 C543 C544 -171.0(4) . . . . ?
N541 C543 C544 C545 1.6(6) . . . . ?
N541 N542 C545 C544 0.7(5) . . . . ?
Co4 N542 C545 C544 -168.6(3) . . . . ?
N541 N542 C545 C532 -177.4(4) . . . . ?
Co4 N542 C545 C532 13.3(5) . . . . ?
C543 C544 C545 N542 -1.4(5) . . . . ?
C543 C544 C545 C532 176.4(5) . . . . ?
N531 C532 C545 N542 -8.2(6) . . . . ?
C533 C532 C545 N542 168.0(4) . . . . ?
N531 C532 C545 C544 174.1(5) . . . . ?
C533 C532 C545 C544 -9.7(8) . . . . ?
N542 N541 C546 C551 91.0(5) . . . . ?
C543 N541 C546 C551 -100.3(6) . . . . ?
N541 C546 C551 C556 6.4(7) . . . . ?
N541 C546 C551 C552 -174.2(4) . . . . ?
C556 C551 C552 C553 -0.7(7) . . . . ?
C546 C551 C552 C553 179.8(4) . . . . ?
C551 C552 C553 C554 -0.6(7) . . . . ?
C551 C552 C553 C526 -177.3(4) . . . 2_556 ?
C552 C553 C554 C555 1.9(7) . . . . ?
C526 C553 C554 C555 178.7(4) 2_556 . . . ?
C553 C554 C555 C556 -2.0(7) . . . . ?
C552 C551 C556 C555 0.6(7) . . . . ?
C546 C551 C556 C555 -180.0(4) . . . . ?
C554 C555 C556 C551 0.8(7) . . . . ?
N622 Co3 N611 C612 -0.2(4) . . . . ?
N442 Co3 N611 C612 -100.1(4) . . . . ?
N231 Co3 N611 C612 88.2(4) . . . . ?
N431 Co3 N611 C612 -177.0(4) . . . . ?
N242 Co3 N611 C612 84.9(14) . . . . ?
N622 Co3 N611 C616 176.4(5) . . . . ?
N442 Co3 N611 C616 76.5(5) . . . . ?
N231 Co3 N611 C616 -95.2(5) . . . . ?
N431 Co3 N611 C616 -0.4(5) . . . . ?
N242 Co3 N611 C616 -98.5(14) . . . . ?
C616 N611 C612 C613 0.5(9) . . . . ?
Co3 N611 C612 C613 177.4(5) . . . . ?
C616 N611 C612 C623 -178.1(5) . . . . ?
Co3 N611 C612 C623 -1.1(6) . . . . ?
N611 C612 C613 C614 -1.5(10) . . . . ?
C623 C612 C613 C614 177.0(6) . . . . ?
C612 C613 C614 C615 2.5(11) . . . . ?
C613 C614 C615 C616 -2.5(11) . . . . ?
C612 N611 C616 C615 -0.4(9) . . . . ?
Co3 N611 C616 C615 -176.9(5) . . . . ?
C614 C615 C616 N611 1.4(11) . . . . ?
C625 N621 N622 C623 -0.9(6) . . . . ?
C626 N621 N622 C623 173.6(5) . . . . ?
C625 N621 N622 Co3 178.1(5) . . . . ?
C626 N621 N622 Co3 -7.4(8) . . . . ?
N442 Co3 N622 N621 -91.2(6) . . . . ?
N231 Co3 N622 N621 86.5(6) . . . . ?
N431 Co3 N622 N621 -157.2(10) . . . . ?
N611 Co3 N622 N621 -177.3(6) . . . . ?
N242 Co3 N622 N621 10.0(6) . . . . ?
N442 Co3 N622 C623 87.8(4) . . . . ?
N231 Co3 N622 C623 -94.5(4) . . . . ?
N431 Co3 N622 C623 21.7(13) . . . . ?
N611 Co3 N622 C623 1.7(4) . . . . ?
N242 Co3 N622 C623 -171.1(4) . . . . ?
N621 N622 C623 C624 0.9(6) . . . . ?
Co3 N622 C623 C624 -178.5(4) . . . . ?
N621 N622 C623 C612 176.5(5) . . . . ?
Co3 N622 C623 C612 -2.8(6) . . . . ?
N611 C612 C623 N622 2.7(8) . . . . ?
C613 C612 C623 N622 -175.9(5) . . . . ?
N611 C612 C623 C624 177.1(6) . . . . ?
C613 C612 C623 C624 -1.6(10) . . . . ?
N622 C623 C624 C625 -0.5(7) . . . . ?
C612 C623 C624 C625 -175.2(6) . . . . ?
C623 C624 C625 N621 0.0(7) . . . . ?
N622 N621 C625 C624 0.6(7) . . . . ?
C626 N621 C625 C624 -173.6(5) . . . . ?
N622 N621 C626 C651 -85.8(6) . . . 2_556 ?
C625 N621 C626 C651 87.8(7) . . . 2_556 ?
N531 Co4 N631 C636 88.4(5) . . . . ?
N542 Co4 N631 C636 106.4(15) . . . . ?
N331 Co4 N631 C636 -88.9(5) . . . . ?
N642 Co4 N631 C636 178.3(5) . . . . ?
N342 Co4 N631 C636 -11.6(5) . . . . ?
N531 Co4 N631 C632 -98.5(4) . . . . ?
N542 Co4 N631 C632 -80.6(16) . . . . ?
N331 Co4 N631 C632 84.2(4) . . . . ?
N642 Co4 N631 C632 -8.6(4) . . . . ?
N342 Co4 N631 C632 161.5(4) . . . . ?
C636 N631 C632 C633 0.0(8) . . . . ?
Co4 N631 C632 C633 -173.6(4) . . . . ?
C636 N631 C632 C643 179.6(5) . . . . ?
Co4 N631 C632 C643 5.9(6) . . . . ?
N631 C632 C633 C634 1.1(9) . . . . ?
C643 C632 C633 C634 -178.4(6) . . . . ?
C632 C633 C634 C635 -2.2(10) . . . . ?
C633 C634 C635 C636 2.1(10) . . . . ?
C632 N631 C636 C635 -0.1(9) . . . . ?
Co4 N631 C636 C635 172.8(5) . . . . ?
C634 C635 C636 N631 -1.0(10) . . . . ?
C645 N641 N642 C643 -1.4(6) . . . . ?
C646 N641 N642 C643 -169.0(5) . . . . ?
C645 N641 N642 Co4 -162.9(5) . . . . ?
C646 N641 N642 Co4 29.6(8) . . . . ?
N531 Co4 N642 N641 -92.9(5) . . . . ?
N542 Co4 N642 N641 -15.5(5) . . . . ?
N331 Co4 N642 N641 86.7(5) . . . . ?
N342 Co4 N642 N641 133.5(6) . . . . ?
N631 Co4 N642 N641 170.4(5) . . . . ?
N531 Co4 N642 C643 106.7(4) . . . . ?
N542 Co4 N642 C643 -175.9(4) . . . . ?
N331 Co4 N642 C643 -73.7(4) . . . . ?
N342 Co4 N642 C643 -26.9(8) . . . . ?
N631 Co4 N642 C643 10.0(4) . . . . ?
N641 N642 C643 C644 0.6(6) . . . . ?
Co4 N642 C643 C644 167.4(4) . . . . ?
N641 N642 C643 C632 -177.4(5) . . . . ?
Co4 N642 C643 C632 -10.6(6) . . . . ?
N631 C632 C643 N642 3.2(7) . . . . ?
C633 C632 C643 N642 -177.3(5) . . . . ?
N631 C632 C643 C644 -174.3(6) . . . . ?
C633 C632 C643 C644 5.2(10) . . . . ?
N642 C643 C644 C645 0.4(8) . . . . ?
C632 C643 C644 C645 178.1(6) . . . . ?
N642 N641 C645 C644 1.7(8) . . . . ?
C646 N641 C645 C644 168.7(6) . . . . ?
C643 C644 C645 N641 -1.2(8) . . . . ?
N642 N641 C646 C653 72.2(6) . . . . ?
C645 N641 C646 C653 -93.6(6) . . . . ?
C656 C651 C652 C653 -0.3(8) . . . . ?
C626 C651 C652 C653 -177.6(5) 2_556 . . . ?
C651 C652 C653 C654 1.3(7) . . . . ?
C651 C652 C653 C646 -177.9(4) . . . . ?
N641 C646 C653 C654 21.8(7) . . . . ?
N641 C646 C653 C652 -159.1(4) . . . . ?
C652 C653 C654 C655 -1.2(8) . . . . ?
C646 C653 C654 C655 177.9(5) . . . . ?
C653 C654 C655 C656 0.2(10) . . . . ?
C654 C655 C656 C651 0.9(10) . . . . ?
C652 C651 C656 C655 -0.8(9) . . . . ?
C626 C651 C656 C655 176.4(5) 2_556 . . . ?
F85 B81 F84 O41T 13.6(5) . . . 2_656 ?
F83 B81 F84 O41T 133.8(6) . . . 2_656 ?
F82 B81 F84 O41T -106.2(6) . . . 2_656 ?
F83 B81 F85 O41T -146.2(11) . . . 2_656 ?
F82 B81 F85 O41T 93.5(11) . . . 2_656 ?
F84 B81 F85 O41T -26.4(11) . . . 2_656 ?
