#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179796 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009274.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_7009274
loop_
_publ_author_name
'Paul, Rowena L.'
'Couchman, Samantha M.'
'Jeffery, John C.'
'McCleverty, Jon A.'
'Reeves, Zoe R.'
'Ward, Michael D.'
_publ_section_title
;
 Effects of metal co-ordination geometry on self-assembly: a dinuclear
 double helicate complex and a tetranuclear cage complex of a new
 bis-bidentate bridging ligand
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              845
_journal_paper_doi               10.1039/a909702c
_journal_year                    2000
_chemical_formula_sum            'C192 H162 B8 Co4 F32 N42'
_chemical_formula_weight         3987.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.221(8)
_cell_length_b                   37.421(18)
_cell_length_c                   31.929(9)
_cell_measurement_temperature    123(2)
_cell_volume                     22964(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73509
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            apricot
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.589
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2023
_refine_ls_number_reflns         21435
_refine_ls_number_restraints     2463
_refine_ls_restrained_S_all      1.521
_refine_ls_R_factor_all          0.2633
_refine_ls_R_factor_gt           0.1576
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.004
_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          0.4077
_refine_ls_wR_factor_ref         0.4853
_reflns_number_gt                9942
_reflns_number_total             21435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909702c.txt
_cod_data_source_block           ttls
_cod_original_cell_volume        22963(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.08752(11) 0.02422(5) 0.36882(7) 0.0548(7) Uani 1 1 d U . .
Co2 Co 0.8662(3) -0.09708(8) 0.06454(10) 0.1547(17) Uani 1 1 d U . .
Co3 Co 0.63553(13) 0.17998(6) 0.17965(8) 0.0805(9) Uani 1 1 d U . .
Co4 Co 0.49752(12) -0.09998(7) 0.34601(12) 0.1061(11) Uani 1 1 d U . .
B1 B 0.9002(7) 0.0946(4) 0.1368(4) 0.087(5) Uani 1 1 d DU . .
F11 F 0.9656(6) 0.0956(4) 0.1207(5) 0.175(6) Uani 1 1 d DU . .
F12 F 0.8539(7) 0.0838(3) 0.1057(4) 0.145(5) Uani 1 1 d DU . .
F13 F 0.8806(7) 0.1277(3) 0.1501(4) 0.152(5) Uani 1 1 d DU . .
F14 F 0.8992(6) 0.0712(3) 0.1696(3) 0.119(4) Uani 1 1 d DU . .
B2 B 0.3618(8) 0.0218(4) 0.1325(5) 0.182(9) Uani 1 1 d DU . .
F21 F 0.3216(8) -0.0006(4) 0.1085(6) 0.223(7) Uani 1 1 d DU . .
F22 F 0.3834(8) 0.0043(5) 0.1673(5) 0.243(10) Uani 1 1 d DU . .
F23 F 0.3241(7) 0.0508(4) 0.1437(5) 0.201(7) Uani 1 1 d DU . .
F24 F 0.4165(7) 0.0327(4) 0.1100(5) 0.179(6) Uani 1 1 d DU . .
B3 B 0.0858(7) 0.1606(4) 0.5121(4) 0.096(5) Uani 1 1 d DU . .
F31 F 0.0623(7) 0.1513(3) 0.5510(3) 0.135(4) Uani 1 1 d DU . .
F32 F 0.1359(6) 0.1867(3) 0.5169(3) 0.116(4) Uani 1 1 d DU . .
F33 F 0.0335(6) 0.1741(3) 0.4869(4) 0.134(4) Uani 1 1 d DU . .
F34 F 0.1135(6) 0.1309(2) 0.4931(3) 0.114(4) Uani 1 1 d DU . .
B4 B 0.0405(7) 0.1055(3) 0.7087(4) 0.077(5) Uani 1 1 d DU . .
F41 F 0.1110(5) 0.1088(3) 0.7012(4) 0.124(4) Uani 1 1 d DU . .
F42 F 0.0055(7) 0.0983(3) 0.6716(3) 0.129(4) Uani 1 1 d DU . .
F43 F 0.0288(5) 0.0777(2) 0.7363(3) 0.080(3) Uani 1 1 d DU . .
F44 F 0.0172(5) 0.1373(2) 0.7265(3) 0.095(3) Uani 1 1 d DU . .
B5 B 0.7752(6) 0.9870(3) 0.2087(4) 0.078(4) Uani 1 1 d DU . .
F51 F 0.7525(6) 1.0052(3) 0.2433(3) 0.122(4) Uani 1 1 d DU . .
F52 F 0.7553(4) 1.0051(2) 0.1726(3) 0.094(3) Uani 1 1 d DU . .
F53 F 0.7470(5) 0.9529(2) 0.2085(3) 0.096(3) Uani 1 1 d DU . .
F54 F 0.8469(4) 0.9842(2) 0.2099(3) 0.091(3) Uani 1 1 d DU . .
B6 B 0.3909(9) 0.0922(5) 0.4174(6) 0.185(11) Uani 1 1 d DU . .
F61 F 0.4199(11) 0.0658(5) 0.4377(6) 0.260(10) Uani 1 1 d DU . .
F62 F 0.3741(11) 0.1173(5) 0.4440(6) 0.249(9) Uani 1 1 d DU . .
F63 F 0.3361(11) 0.0810(5) 0.3993(6) 0.263(10) Uani 1 1 d DU . .
F64 F 0.4340(11) 0.1059(6) 0.3914(6) 0.286(11) Uani 1 1 d DU . .
B7 B 0.5932(9) 0.0692(5) 0.4713(6) 0.069(9) Uiso 0.66 1 d PDU . .
F71 F 0.6032(16) 0.0883(7) 0.5027(8) 0.31(2) Uiso 0.66 1 d PDU . .
F72 F 0.5278(10) 0.0657(6) 0.4674(8) 0.194(10) Uiso 0.66 1 d PDU . .
F73 F 0.6206(9) 0.0400(5) 0.4765(6) 0.131(6) Uiso 0.66 1 d PDU . .
F74 F 0.6153(12) 0.0846(6) 0.4401(7) 0.201(11) Uiso 0.66 1 d PDU . .
B8 B 0.4474(11) -0.1542(5) 0.1154(7) 0.19(3) Uiso 0.66 1 d PDU . .
F81 F 0.4349(13) -0.1851(6) 0.1341(8) 0.197(11) Uiso 0.66 1 d PDU . .
F82 F 0.4295(15) -0.1566(8) 0.0746(8) 0.261(16) Uiso 0.66 1 d PDU . .
F83 F 0.4104(11) -0.1286(6) 0.1338(7) 0.166(9) Uiso 0.66 1 d PDU . .
F84 F 0.5149(12) -0.1468(7) 0.1184(9) 0.218(12) Uiso 0.66 1 d PDU . .
B9 B 0.7995(13) 0.1630(6) -0.0513(8) 0.33(6) Uiso 0.66 1 d PDU . .
F91 F 0.8728(17) 0.1729(10) -0.0448(12) 0.36(2) Uiso 0.66 1 d PDU . .
F92 F 0.7571(17) 0.1958(8) -0.0517(10) 0.270(16) Uiso 0.66 1 d PDU . .
F93 F 0.7914(18) 0.1445(8) -0.0919(9) 0.279(17) Uiso 0.66 1 d PDU . .
F94 F 0.7762(14) 0.1388(7) -0.0177(8) 0.203(11) Uiso 0.66 1 d PDU . .
N111 N 1.1677(4) 0.0245(3) 0.4181(3) 0.056(3) Uani 1 1 d GU . .
C112 C 1.2174(5) -0.0016(2) 0.4149(3) 0.058(4) Uani 1 1 d GU . .
C113 C 1.2708(5) -0.0032(3) 0.4436(3) 0.068(4) Uani 1 1 d GU . .
H113 H 1.3052 -0.0213 0.4414 0.081 Uiso 1 1 calc R . .
C114 C 1.2745(5) 0.0212(3) 0.4756(3) 0.080(5) Uani 1 1 d GU . .
H114 H 1.3115 0.0200 0.4955 0.096 Uiso 1 1 calc R . .
C115 C 1.2248(6) 0.0473(3) 0.4787(3) 0.078(5) Uani 1 1 d GU . .
H115 H 1.2274 0.0642 0.5009 0.094 Uiso 1 1 calc R . .
C116 C 1.1714(5) 0.0489(2) 0.4500(3) 0.061(4) Uani 1 1 d GU . .
H116 H 1.1370 0.0670 0.4522 0.073 Uiso 1 1 calc R . .
N121 N 1.1577(4) -0.0191(2) 0.3521(3) 0.054(3) Uani 1 1 d GU . .
C122 C 1.2115(5) -0.0246(3) 0.3799(3) 0.055(3) Uani 1 1 d GU . .
C123 C 1.2483(5) -0.0537(3) 0.3667(3) 0.067(4) Uani 1 1 d GU . .
H123 H 1.2883 -0.0636 0.3801 0.081 Uiso 1 1 calc R . .
C124 C 1.2173(5) -0.0662(2) 0.3307(3) 0.067(4) Uani 1 1 d GU . .
H124 H 1.2320 -0.0862 0.3148 0.080 Uiso 1 1 calc R . .
N125 N 1.1613(4) -0.0448(2) 0.3217(3) 0.053(3) Uani 1 1 d GU . .
C126 C 1.1157(8) -0.0458(4) 0.2856(5) 0.058(4) Uani 1 1 d U . .
H12A H 1.0687 -0.0381 0.2940 0.070 Uiso 1 1 calc R . .
H12B H 1.1121 -0.0708 0.2756 0.070 Uiso 1 1 calc R . .
C131 C 1.1399(5) -0.0224(2) 0.2497(3) 0.055(4) Uani 1 1 d GU . .
C132 C 1.0993(4) -0.0221(3) 0.2141(3) 0.062(4) Uani 1 1 d GU . .
H132 H 1.0574 -0.0355 0.2130 0.074 Uiso 1 1 calc R . .
C133 C 1.1191(5) -0.0024(3) 0.1801(3) 0.058(4) Uani 1 1 d GU . .
C134 C 1.1795(5) 0.0170(3) 0.1817(3) 0.063(4) Uani 1 1 d GU . .
H134 H 1.1933 0.0307 0.1582 0.076 Uiso 1 1 calc R . .
C135 C 1.2201(4) 0.0167(3) 0.2173(3) 0.070(4) Uani 1 1 d GU . .
H135 H 1.2620 0.0302 0.2184 0.084 Uiso 1 1 calc R . .
C136 C 1.2003(5) -0.0030(3) 0.2513(3) 0.060(4) Uani 1 1 d GU . .
H136 H 1.2285 -0.0032 0.2759 0.072 Uiso 1 1 calc R . .
C141 C 1.0742(5) -0.0021(3) 0.1406(3) 0.065(4) Uani 1 1 d GU . .
C142 C 1.0032(5) -0.0037(3) 0.1434(3) 0.061(4) Uani 1 1 d GU . .
H142 H 0.9820 -0.0045 0.1702 0.073 Uiso 1 1 calc R . .
C143 C 0.9628(4) -0.0042(3) 0.1078(4) 0.071(4) Uani 1 1 d GU . .
C144 C 0.9934(6) -0.0031(3) 0.0693(3) 0.085(5) Uani 1 1 d GU . .
H144 H 0.9654 -0.0034 0.0446 0.102 Uiso 1 1 calc R . .
C145 C 1.0644(6) -0.0015(3) 0.0664(3) 0.095(6) Uani 1 1 d GU . .
H145 H 1.0856 -0.0007 0.0397 0.114 Uiso 1 1 calc R . .
C146 C 1.1048(5) -0.0010(3) 0.1021(4) 0.086(6) Uani 1 1 d GU . .
H146 H 1.1540 0.0001 0.1001 0.103 Uiso 1 1 calc R . .
N151 N 0.8393(7) -0.0424(2) 0.0542(4) 0.109(5) Uani 1 1 d GU . .
C152 C 0.8060(9) -0.0361(3) 0.0168(4) 0.118(8) Uani 1 1 d GU . .
C153 C 0.7935(8) -0.0002(3) 0.0139(4) 0.108(7) Uani 1 1 d GU . .
H153 H 0.7711 0.0117 -0.0089 0.130 Uiso 1 1 calc R . .
C154 C 0.8191(7) 0.0157(2) 0.0495(4) 0.078(5) Uani 1 1 d GU . .
H154 H 0.8176 0.0405 0.0558 0.094 Uiso 1 1 calc R . .
N155 N 0.8475(6) -0.0104(3) 0.0745(3) 0.087(4) Uani 1 1 d GU . .
C156 C 0.8827(9) -0.0070(5) 0.1128(6) 0.077(4) Uani 1 1 d U . .
H15A H 0.8719 -0.0279 0.1305 0.092 Uiso 1 1 calc R . .
H15B H 0.8657 0.0147 0.1273 0.092 Uiso 1 1 calc R . .
N161 N 0.8115(12) -0.0978(4) 0.0047(4) 0.232(8) Uani 1 1 d GU . .
C162 C 0.7881(12) -0.0654(3) -0.0096(5) 0.156(12) Uani 1 1 d GU . .
C163 C 0.7607(12) -0.0625(4) -0.0493(6) 0.203(16) Uani 1 1 d GU . .
H163 H 0.7445 -0.0400 -0.0592 0.244 Uiso 1 1 calc R . .
C164 C 0.7568(13) -0.0920(5) -0.0747(4) 0.233(19) Uani 1 1 d GU . .
H164 H 0.7378 -0.0900 -0.1022 0.280 Uiso 1 1 calc R . .
C165 C 0.7802(12) -0.1244(4) -0.0603(5) 0.192(14) Uani 1 1 d GU . .
H165 H 0.7775 -0.1448 -0.0779 0.230 Uiso 1 1 calc R . .
C166 C 0.8076(12) -0.1273(3) -0.0207(6) 0.185(14) Uani 1 1 d GU . .
H166 H 0.8238 -0.1498 -0.0107 0.222 Uiso 1 1 calc R . .
N211 N 1.1475(5) 0.0610(2) 0.3319(3) 0.058(3) Uani 1 1 d GU . .
C212 C 1.1185(4) 0.0689(3) 0.2936(3) 0.058(4) Uani 1 1 d GU . .
C213 C 1.1547(6) 0.0891(3) 0.2655(3) 0.071(5) Uani 1 1 d GU . .
H21A H 1.1346 0.0946 0.2389 0.085 Uiso 1 1 calc R . .
C214 C 1.2199(5) 0.1014(3) 0.2757(3) 0.075(5) Uani 1 1 d GU . .
H21B H 1.2450 0.1154 0.2562 0.090 Uiso 1 1 calc R . .
C215 C 1.2489(4) 0.0935(3) 0.3140(4) 0.081(5) Uani 1 1 d GU . .
H21C H 1.2941 0.1020 0.3210 0.097 Uiso 1 1 calc R . .
C216 C 1.2127(5) 0.0733(3) 0.3421(3) 0.069(4) Uani 1 1 d GU . .
H21D H 1.2329 0.0678 0.3686 0.083 Uiso 1 1 calc R . .
N221 N 1.0256(5) 0.0294(2) 0.3119(2) 0.053(3) Uani 1 1 d GU . .
C222 C 1.0526(4) 0.0540(2) 0.2849(3) 0.057(4) Uani 1 1 d GU . .
C223 C 1.0071(6) 0.0576(3) 0.2518(3) 0.058(4) Uani 1 1 d GU . .
H22C H 1.0128 0.0730 0.2284 0.070 Uiso 1 1 calc R . .
C224 C 0.9519(5) 0.0352(3) 0.2584(3) 0.058(4) Uani 1 1 d GU . .
H22D H 0.9127 0.0323 0.2404 0.069 Uiso 1 1 calc R . .
N225 N 0.9634(4) 0.0178(2) 0.2955(3) 0.058(3) Uani 1 1 d GU . .
C226 C 0.9255(8) -0.0125(4) 0.3112(5) 0.059(4) Uani 1 1 d U . .
H22A H 0.9592 -0.0298 0.3232 0.071 Uiso 1 1 calc R . .
H22B H 0.9016 -0.0243 0.2873 0.071 Uiso 1 1 calc R . .
C231 C 0.8712(5) -0.0038(3) 0.3446(3) 0.054(4) Uani 1 1 d GU . .
C232 C 0.8393(5) -0.03295(19) 0.3618(3) 0.053(4) Uani 1 1 d GU . .
H232 H 0.8524 -0.0563 0.3533 0.064 Uiso 1 1 calc R . .
C233 C 0.7887(5) -0.0284(2) 0.3912(3) 0.058(4) Uani 1 1 d GU . .
C234 C 0.7700(5) 0.0053(3) 0.4034(3) 0.060(4) Uani 1 1 d GU . .
H234 H 0.7349 0.0084 0.4238 0.072 Uiso 1 1 calc R . .
C235 C 0.8018(6) 0.0345(2) 0.3862(3) 0.072(5) Uani 1 1 d GU . .
H235 H 0.7888 0.0578 0.3947 0.086 Uiso 1 1 calc R . .
C236 C 0.8524(5) 0.0300(2) 0.3568(3) 0.062(4) Uani 1 1 d GU . .
H236 H 0.8745 0.0502 0.3449 0.075 Uiso 1 1 calc R . .
C241 C 0.7531(5) -0.0621(2) 0.4115(3) 0.062(4) Uani 1 1 d GU . .
C242 C 0.6851(5) -0.0606(2) 0.4238(4) 0.073(5) Uani 1 1 d GU . .
H242 H 0.6588 -0.0394 0.4196 0.087 Uiso 1 1 calc R . .
C243 C 0.6550(4) -0.0897(3) 0.4422(4) 0.077(5) Uani 1 1 d GU . .
C244 C 0.6929(5) -0.1203(2) 0.4483(4) 0.074(5) Uani 1 1 d GU . .
H244 H 0.6720 -0.1405 0.4611 0.089 Uiso 1 1 calc R . .
C245 C 0.7608(5) -0.1218(2) 0.4360(4) 0.069(5) Uani 1 1 d GU . .
H245 H 0.7871 -0.1431 0.4402 0.083 Uiso 1 1 calc R . .
C246 C 0.7909(4) -0.0927(3) 0.4176(3) 0.063(4) Uani 1 1 d GU . .
H246 H 0.8380 -0.0937 0.4090 0.076 Uiso 1 1 calc R . .
N251 N 0.5101(6) -0.0629(3) 0.3978(4) 0.093(3) Uani 1 1 d GU . .
C252 C 0.4766(6) -0.0310(4) 0.3910(4) 0.094(4) Uani 1 1 d GU . .
C253 C 0.4850(7) -0.0104(3) 0.4262(5) 0.102(5) Uani 1 1 d GU . .
H253 H 0.4672 0.0130 0.4302 0.123 Uiso 1 1 calc R . .
C254 C 0.5237(7) -0.0296(4) 0.4547(4) 0.112(5) Uani 1 1 d GU . .
H254 H 0.5374 -0.0217 0.4819 0.134 Uiso 1 1 calc R . .
N255 N 0.5392(6) -0.0620(3) 0.4372(5) 0.106(4) Uani 1 1 d GU . .
C256 C 0.5774(10) -0.0916(6) 0.4554(8) 0.115(7) Uani 1 1 d U . .
H25A H 0.5568 -0.1145 0.4459 0.138 Uiso 1 1 calc R . .
H25B H 0.5744 -0.0906 0.4864 0.138 Uiso 1 1 calc R . .
N261 N 0.4449(5) -0.0523(2) 0.3245(4) 0.094(4) Uani 1 1 d GU . .
C262 C 0.4408(5) -0.0252(3) 0.3532(4) 0.086(4) Uani 1 1 d GU . .
C263 C 0.4032(6) 0.0050(3) 0.3441(4) 0.090(5) Uani 1 1 d GU . .
H263 H 0.4004 0.0237 0.3640 0.108 Uiso 1 1 calc R . .
C264 C 0.3698(5) 0.0081(3) 0.3061(5) 0.093(6) Uani 1 1 d GU . .
H264 H 0.3438 0.0290 0.2997 0.112 Uiso 1 1 calc R . .
C265 C 0.3739(5) -0.0189(4) 0.2773(4) 0.104(6) Uani 1 1 d GU . .
H265 H 0.3508 -0.0168 0.2510 0.125 Uiso 1 1 calc R . .
C266 C 0.4115(6) -0.0491(3) 0.2865(4) 0.093(5) Uani 1 1 d GU . .
H266 H 0.4143 -0.0679 0.2665 0.112 Uiso 1 1 calc R . .
N311 N 1.0229(4) -0.0129(2) 0.4032(3) 0.057(3) Uani 1 1 d GU . .
C312 C 0.9805(5) 0.00278(19) 0.4320(3) 0.055(4) Uani 1 1 d GU . .
C313 C 0.9407(5) -0.0181(3) 0.4577(3) 0.059(4) Uani 1 1 d GU . .
H313 H 0.9113 -0.0072 0.4777 0.070 Uiso 1 1 calc R . .
C314 C 0.9433(5) -0.0545(3) 0.4544(3) 0.069(5) Uani 1 1 d GU . .
H314 H 0.9157 -0.0690 0.4721 0.083 Uiso 1 1 calc R . .
C315 C 0.9857(5) -0.07017(18) 0.4255(3) 0.063(4) Uani 1 1 d GU . .
H315 H 0.9876 -0.0955 0.4232 0.076 Uiso 1 1 calc R . .
C316 C 1.0255(5) -0.0493(2) 0.3999(3) 0.055(4) Uani 1 1 d GU . .
H316 H 1.0549 -0.0602 0.3798 0.065 Uiso 1 1 calc R . .
N321 N 1.0244(5) 0.0596(2) 0.4073(3) 0.059(3) Uani 1 1 d GU . .
C322 C 0.9807(6) 0.0411(2) 0.4329(3) 0.060(4) Uani 1 1 d GU . .
C323 C 0.9493(5) 0.0651(3) 0.4590(3) 0.068(4) Uani 1 1 d GU . .
H323 H 0.9165 0.0596 0.4801 0.082 Uiso 1 1 calc R . .
C324 C 0.9737(6) 0.0985(2) 0.4495(3) 0.070(4) Uani 1 1 d GU . .
H324 H 0.9607 0.1202 0.4628 0.084 Uiso 1 1 calc R . .
N325 N 1.0201(5) 0.0951(2) 0.4175(3) 0.067(3) Uani 1 1 d GU . .
C326 C 1.0551(8) 0.1226(4) 0.3941(5) 0.067(4) Uani 1 1 d U . .
H32A H 1.1040 0.1152 0.3897 0.081 Uiso 1 1 calc R . .
H32B H 1.0559 0.1448 0.4108 0.081 Uiso 1 1 calc R . .
C331 C 1.0215(6) 0.1304(3) 0.3519(3) 0.066(4) Uani 1 1 d GU . .
C332 C 0.9539(5) 0.1214(3) 0.3429(3) 0.060(4) Uani 1 1 d GU . .
H332 H 0.9262 0.1103 0.3636 0.072 Uiso 1 1 calc R . .
C333 C 0.9262(4) 0.1284(3) 0.3040(3) 0.059(4) Uani 1 1 d GU . .
C334 C 0.9662(6) 0.1443(3) 0.2741(3) 0.068(4) Uani 1 1 d GU . .
H334 H 0.9470 0.1491 0.2471 0.082 Uiso 1 1 calc R . .
C335 C 1.0339(5) 0.1533(3) 0.2831(3) 0.071(4) Uani 1 1 d GU . .
H335 H 1.0616 0.1643 0.2623 0.085 Uiso 1 1 calc R . .
C336 C 1.0615(4) 0.1463(3) 0.3220(4) 0.073(4) Uani 1 1 d GU . .
H336 H 1.1084 0.1525 0.3282 0.087 Uiso 1 1 calc R . .
C341 C 0.8474(4) 0.1193(3) 0.2943(3) 0.060(4) Uani 1 1 d GU . .
C342 C 0.8273(5) 0.1112(3) 0.2541(3) 0.058(4) Uani 1 1 d GU . .
H342 H 0.8606 0.1112 0.2323 0.069 Uiso 1 1 calc R . .
C343 C 0.7593(5) 0.1030(3) 0.2453(3) 0.056(3) Uani 1 1 d GU . .
C344 C 0.7113(4) 0.1029(3) 0.2767(3) 0.061(4) Uani 1 1 d GU . .
H344 H 0.6641 0.0972 0.2705 0.073 Uiso 1 1 calc R . .
C345 C 0.7314(5) 0.1110(3) 0.3169(3) 0.069(4) Uani 1 1 d GU . .
H345 H 0.6981 0.1110 0.3386 0.082 Uiso 1 1 calc R . .
C346 C 0.7995(6) 0.1192(3) 0.3257(3) 0.066(4) Uani 1 1 d GU . .
H346 H 0.8134 0.1249 0.3536 0.079 Uiso 1 1 calc R . .
N351 N 0.6294(5) 0.1223(2) 0.1781(3) 0.067(3) Uani 1 1 d GU . .
C352 C 0.5653(5) 0.1100(3) 0.1656(4) 0.078(5) Uani 1 1 d GU . .
C353 C 0.5657(5) 0.0735(3) 0.1687(4) 0.089(6) Uani 1 1 d GU . .
H353 H 0.5280 0.0580 0.1620 0.107 Uiso 1 1 calc R . .
C354 C 0.6301(6) 0.0632(2) 0.1832(4) 0.070(4) Uani 1 1 d GU . .
H354 H 0.6448 0.0393 0.1883 0.084 Uiso 1 1 calc R . .
N355 N 0.6694(4) 0.0933(3) 0.1890(3) 0.065(3) Uani 1 1 d GU . .
C356 C 0.7423(8) 0.0953(4) 0.1992(5) 0.067(4) Uani 1 1 d U . .
H35A H 0.7635 0.1142 0.1819 0.080 Uiso 1 1 calc R . .
H35B H 0.7643 0.0723 0.1914 0.080 Uiso 1 1 calc R . .
N361 N 0.5332(5) 0.1696(3) 0.1550(4) 0.100(4) Uani 1 1 d GU . .
C362 C 0.5169(6) 0.1342(3) 0.1496(4) 0.096(6) Uani 1 1 d GU . .
C363 C 0.4556(7) 0.1247(3) 0.1303(5) 0.124(8) Uani 1 1 d GU . .
H363 H 0.4443 0.1002 0.1266 0.149 Uiso 1 1 calc R . .
C364 C 0.4105(6) 0.1506(4) 0.1164(5) 0.178(13) Uani 1 1 d GU . .
H364 H 0.3680 0.1440 0.1030 0.213 Uiso 1 1 calc R . .
C365 C 0.4268(7) 0.1860(4) 0.1217(6) 0.186(13) Uani 1 1 d GU . .
H365 H 0.3956 0.2039 0.1121 0.223 Uiso 1 1 calc R . .
C366 C 0.4881(7) 0.1954(3) 0.1410(5) 0.158(11) Uani 1 1 d GU . .
H366 H 0.4994 0.2200 0.1448 0.190 Uiso 1 1 calc R . .
N411 N 0.8746(13) -0.1557(3) 0.0661(6) 0.202(6) Uani 1 1 d GU . .
C412 C 0.8185(11) -0.1739(5) 0.0814(7) 0.227(10) Uani 1 1 d GU . .
C413 C 0.8175(13) -0.2105(5) 0.0804(8) 0.248(12) Uani 1 1 d GU . .
H413 H 0.7786 -0.2231 0.0910 0.297 Uiso 1 1 calc R . .
C414 C 0.8725(16) -0.2289(3) 0.0642(8) 0.31(2) Uani 1 1 d GU . .
H414 H 0.8718 -0.2543 0.0635 0.370 Uiso 1 1 calc R . .
C415 C 0.9286(15) -0.2107(5) 0.0489(8) 0.31(2) Uani 1 1 d GU . .
H415 H 0.9668 -0.2235 0.0376 0.378 Uiso 1 1 calc R . .
C416 C 0.9296(13) -0.1741(5) 0.0498(7) 0.261(13) Uani 1 1 d GU . .
H416 H 0.9685 -0.1615 0.0392 0.313 Uiso 1 1 calc R . .
N421 N 0.7805(9) -0.1140(4) 0.0950(5) 0.154(5) Uani 1 1 d GU . .
C422 C 0.7771(12) -0.1505(4) 0.0932(6) 0.197(8) Uani 1 1 d GU . .
C423 C 0.7135(13) -0.1608(3) 0.1078(6) 0.195(8) Uani 1 1 d GU . .
H423 H 0.6972 -0.1847 0.1100 0.233 Uiso 1 1 calc R . .
C424 C 0.6776(9) -0.1307(5) 0.1186(6) 0.184(8) Uani 1 1 d GU . .
H424 H 0.6319 -0.1300 0.1297 0.220 Uiso 1 1 calc R . .
N425 N 0.7190(10) -0.1017(3) 0.1107(5) 0.149(5) Uani 1 1 d GU . .
C426 C 0.7014(14) -0.0613(6) 0.1208(9) 0.146(8) Uani 1 1 d U . .
H42A H 0.7446 -0.0483 0.1285 0.176 Uiso 1 1 calc R . .
H42B H 0.6694 -0.0600 0.1448 0.176 Uiso 1 1 calc R . .
C431 C 0.6665(8) -0.0436(4) 0.0810(5) 0.132(9) Uani 1 1 d GU . .
C432 C 0.6545(7) -0.0076(4) 0.0839(4) 0.115(7) Uani 1 1 d GU . .
H432 H 0.6686 0.0051 0.1083 0.138 Uiso 1 1 calc R . .
C433 C 0.6221(7) 0.0101(3) 0.0515(6) 0.114(7) Uani 1 1 d GU . .
C434 C 0.6018(8) -0.0082(4) 0.0163(5) 0.151(10) Uani 1 1 d GU . .
H434 H 0.5794 0.0040 -0.0062 0.181 Uiso 1 1 calc R . .
C435 C 0.6139(9) -0.0442(4) 0.0134(5) 0.182(13) Uani 1 1 d GU . .
H435 H 0.5998 -0.0570 -0.0110 0.219 Uiso 1 1 calc R . .
C436 C 0.6462(9) -0.0619(3) 0.0458(6) 0.185(14) Uani 1 1 d GU . .
H436 H 0.6546 -0.0869 0.0438 0.222 Uiso 1 1 calc R . .
C441 C 0.6119(7) 0.0513(3) 0.0531(5) 0.106(6) Uani 1 1 d GU . .
C442 C 0.6623(5) 0.0734(3) 0.0693(4) 0.084(5) Uani 1 1 d GU . .
H442 H 0.7044 0.0636 0.0802 0.101 Uiso 1 1 calc R . .
C443 C 0.6521(6) 0.1096(3) 0.0698(4) 0.088(5) Uani 1 1 d GU . .
C444 C 0.5915(8) 0.1238(3) 0.0542(5) 0.117(7) Uani 1 1 d GU . .
H444 H 0.5844 0.1489 0.0545 0.141 Uiso 1 1 calc R . .
C445 C 0.5410(6) 0.1017(4) 0.0380(6) 0.166(12) Uani 1 1 d GU . .
H445 H 0.4989 0.1115 0.0271 0.199 Uiso 1 1 calc R . .
C446 C 0.5512(7) 0.0655(4) 0.0375(6) 0.153(11) Uani 1 1 d GU . .
H446 H 0.5162 0.0502 0.0263 0.184 Uiso 1 1 calc R . .
N451 N 0.6739(6) 0.1897(3) 0.1162(3) 0.079(3) Uani 1 1 d GU . .
C452 C 0.6663(8) 0.2245(3) 0.1035(4) 0.084(5) Uani 1 1 d GU . .
C453 C 0.6895(9) 0.2270(3) 0.0632(4) 0.129(9) Uani 1 1 d GU . .
H453 H 0.6903 0.2481 0.0467 0.154 Uiso 1 1 calc R . .
C454 C 0.7114(8) 0.1938(4) 0.0510(3) 0.115(8) Uani 1 1 d GU . .
H454 H 0.7300 0.1879 0.0245 0.138 Uiso 1 1 calc R . .
N455 N 0.7017(7) 0.1707(2) 0.0837(4) 0.094(5) Uani 1 1 d GU . .
C456 C 0.7131(10) 0.1334(5) 0.0857(6) 0.085(5) Uani 1 1 d U . .
H45A H 0.7236 0.1269 0.1152 0.102 Uiso 1 1 calc R . .
H45B H 0.7549 0.1277 0.0692 0.102 Uiso 1 1 calc R . .
N461 N 0.6287(6) 0.2385(2) 0.1718(4) 0.083(4) Uani 1 1 d GU . .
C462 C 0.6454(6) 0.2508(3) 0.1328(3) 0.085(5) Uani 1 1 d GU . .
C463 C 0.6427(7) 0.2866(3) 0.1243(3) 0.089(5) Uani 1 1 d GU . .
H463 H 0.6543 0.2951 0.0972 0.107 Uiso 1 1 calc R . .
C464 C 0.6234(7) 0.3102(2) 0.1548(4) 0.097(6) Uani 1 1 d GU . .
H464 H 0.6215 0.3351 0.1488 0.117 Uiso 1 1 calc R . .
C465 C 0.6067(8) 0.2980(3) 0.1938(4) 0.105(7) Uani 1 1 d GU . .
H465 H 0.5933 0.3144 0.2150 0.126 Uiso 1 1 calc R . .
C466 C 0.6094(7) 0.2621(3) 0.2024(3) 0.099(6) Uani 1 1 d GU . .
H466 H 0.5978 0.2536 0.2294 0.119 Uiso 1 1 calc R . .
N511 N 0.9690(10) -0.0895(4) 0.0337(6) 0.186(5) Uani 1 1 d GU . .
C512 C 1.0251(12) -0.0931(4) 0.0602(4) 0.162(7) Uani 1 1 d GU . .
C513 C 1.0912(10) -0.0912(5) 0.0448(6) 0.205(10) Uani 1 1 d GU . .
H513 H 1.1302 -0.0937 0.0632 0.246 Uiso 1 1 calc R . .
C514 C 1.1012(10) -0.0859(5) 0.0028(6) 0.225(13) Uani 1 1 d GU . .
H514 H 1.1470 -0.0847 -0.0079 0.270 Uiso 1 1 calc R . .
C515 C 1.0450(14) -0.0824(5) -0.0237(4) 0.244(13) Uani 1 1 d GU . .
H515 H 1.0519 -0.0787 -0.0528 0.293 Uiso 1 1 calc R . .
C516 C 0.9789(12) -0.0842(5) -0.0083(5) 0.214(10) Uani 1 1 d GU . .
H516 H 0.9400 -0.0818 -0.0267 0.256 Uiso 1 1 calc R . .
N521 N 0.9393(8) -0.0952(3) 0.1153(4) 0.103(4) Uani 1 1 d GU . .
C522 C 1.0076(9) -0.0964(3) 0.1036(3) 0.124(6) Uani 1 1 d GU . .
C523 C 1.0478(6) -0.0999(4) 0.1391(5) 0.101(5) Uani 1 1 d GU . .
H523 H 1.0971 -0.1014 0.1403 0.121 Uiso 1 1 calc R . .
C524 C 1.0043(7) -0.1007(3) 0.1728(3) 0.080(4) Uani 1 1 d GU . .
H524 H 1.0181 -0.1030 0.2013 0.096 Uiso 1 1 calc R . .
N525 N 0.9373(6) -0.0978(3) 0.1581(4) 0.085(4) Uani 1 1 d GU . .
C526 C 0.8756(10) -0.0995(4) 0.1826(5) 0.075(4) Uani 1 1 d U . .
H52A H 0.8385 -0.0856 0.1682 0.089 Uiso 1 1 calc R . .
H52B H 0.8850 -0.0880 0.2100 0.089 Uiso 1 1 calc R . .
C531 C 0.8488(6) -0.1375(2) 0.1902(4) 0.072(4) Uani 1 1 d GU . .
C532 C 0.7863(6) -0.1410(2) 0.2099(4) 0.077(5) Uani 1 1 d GU . .
H532 H 0.7615 -0.1204 0.2185 0.093 Uiso 1 1 calc R . .
C533 C 0.7594(5) -0.1743(3) 0.2172(4) 0.083(5) Uani 1 1 d GU . .
C534 C 0.7950(7) -0.2041(2) 0.2047(4) 0.087(5) Uani 1 1 d GU . .
H534 H 0.7764 -0.2272 0.2098 0.104 Uiso 1 1 calc R . .
C535 C 0.8576(7) -0.2006(2) 0.1850(4) 0.089(6) Uani 1 1 d GU . .
H535 H 0.8823 -0.2213 0.1764 0.107 Uiso 1 1 calc R . .
C536 C 0.8845(6) -0.1673(3) 0.1778(4) 0.082(5) Uani 1 1 d GU . .
H536 H 0.9278 -0.1649 0.1641 0.099 Uiso 1 1 calc R . .
C541 C 0.6895(5) -0.1788(3) 0.2386(4) 0.097(6) Uani 1 1 d GU . .
C542 C 0.6380(7) -0.1546(3) 0.2296(4) 0.094(6) Uani 1 1 d GU . .
H542 H 0.6475 -0.1347 0.2122 0.113 Uiso 1 1 calc R . .
C543 C 0.5728(6) -0.1592(3) 0.2456(5) 0.111(7) Uani 1 1 d GU . .
C544 C 0.5591(6) -0.1880(4) 0.2707(5) 0.126(8) Uani 1 1 d GU . .
H544 H 0.5139 -0.1912 0.2819 0.151 Uiso 1 1 calc R . .
C545 C 0.6106(7) -0.2122(3) 0.2798(5) 0.127(8) Uani 1 1 d GU . .
H545 H 0.6012 -0.2321 0.2972 0.153 Uiso 1 1 calc R . .
C546 C 0.6758(6) -0.2076(3) 0.2638(5) 0.100(6) Uani 1 1 d GU . .
H546 H 0.7115 -0.2244 0.2700 0.119 Uiso 1 1 calc R . .
N551 N 0.4436(6) -0.1308(4) 0.2961(6) 0.125(4) Uani 1 1 d GU . .
C552 C 0.3796(8) -0.1435(5) 0.3073(6) 0.161(8) Uani 1 1 d GU . .
C553 C 0.3491(6) -0.1587(5) 0.2726(8) 0.190(11) Uani 1 1 d GU . .
H553 H 0.3045 -0.1696 0.2714 0.228 Uiso 1 1 calc R . .
C554 C 0.3943(9) -0.1553(5) 0.2400(6) 0.163(8) Uani 1 1 d GU . .
H554 H 0.3864 -0.1634 0.2121 0.196 Uiso 1 1 calc R . .
N555 N 0.4526(7) -0.1380(4) 0.2545(6) 0.139(5) Uani 1 1 d GU . .
C556 C 0.5165(10) -0.1313(6) 0.2344(9) 0.124(6) Uani 1 1 d U . .
H55A H 0.5334 -0.1073 0.2425 0.149 Uiso 1 1 calc R . .
H55B H 0.5087 -0.1314 0.2037 0.149 Uiso 1 1 calc R . .
N561 N 0.4045(5) -0.1198(3) 0.3754(6) 0.132(5) Uani 1 1 d GU . .
C562 C 0.3617(8) -0.1396(4) 0.3499(5) 0.131(6) Uani 1 1 d GU . .
C563 C 0.3026(7) -0.1547(4) 0.3656(6) 0.188(10) Uani 1 1 d GU . .
H563 H 0.2729 -0.1685 0.3479 0.226 Uiso 1 1 calc R . .
C564 C 0.2863(6) -0.1500(4) 0.4069(7) 0.198(11) Uani 1 1 d GU . .
H564 H 0.2453 -0.1605 0.4178 0.238 Uiso 1 1 calc R . .
C565 C 0.3291(8) -0.1301(5) 0.4324(5) 0.190(10) Uani 1 1 d GU . .
H565 H 0.3178 -0.1268 0.4610 0.228 Uiso 1 1 calc R . .
C566 C 0.3882(7) -0.1150(4) 0.4167(5) 0.134(6) Uani 1 1 d GU . .
H566 H 0.4179 -0.1012 0.4344 0.161 Uiso 1 1 calc R . .
N611 N 0.7348(5) 0.1868(3) 0.2090(4) 0.078(3) Uani 1 1 d GU . .
C612 C 0.7335(6) 0.1936(3) 0.2511(4) 0.084(4) Uani 1 1 d GU . .
C613 C 0.7938(8) 0.2023(3) 0.2721(3) 0.106(5) Uani 1 1 d GU . .
H613 H 0.7930 0.2070 0.3013 0.128 Uiso 1 1 calc R . .
C614 C 0.8553(6) 0.2042(3) 0.2509(5) 0.101(6) Uani 1 1 d GU . .
H614 H 0.8970 0.2103 0.2655 0.121 Uiso 1 1 calc R . .
C615 C 0.8565(5) 0.1974(3) 0.2088(5) 0.094(5) Uani 1 1 d GU . .
H615 H 0.8991 0.1987 0.1941 0.113 Uiso 1 1 calc R . .
C616 C 0.7962(7) 0.1887(3) 0.1878(3) 0.074(4) Uani 1 1 d GU . .
H616 H 0.7970 0.1840 0.1586 0.089 Uiso 1 1 calc R . .
N621 N 0.6105(8) 0.1857(3) 0.2452(3) 0.091(3) Uani 1 1 d GU . .
C622 C 0.6683(6) 0.1924(3) 0.2695(5) 0.095(4) Uani 1 1 d GU . .
C623 C 0.6467(10) 0.1991(4) 0.3095(4) 0.125(6) Uani 1 1 d GU . .
H623 H 0.6759 0.2045 0.3329 0.150 Uiso 1 1 calc R . .
C624 C 0.5756(10) 0.1966(4) 0.3099(4) 0.138(8) Uani 1 1 d GU . .
H624 H 0.5469 0.2000 0.3335 0.165 Uiso 1 1 calc R . .
N625 N 0.5532(6) 0.1883(3) 0.2701(5) 0.115(5) Uani 1 1 d GU . .
C626 C 0.4827(13) 0.1825(6) 0.2561(9) 0.147(8) Uani 1 1 d U . .
H62A H 0.4758 0.1938 0.2283 0.176 Uiso 1 1 calc R . .
H62B H 0.4505 0.1941 0.2759 0.176 Uiso 1 1 calc R . .
C631 C 0.4653(8) 0.1426(3) 0.2530(5) 0.117(6) Uani 1 1 d GU . .
C632 C 0.5043(6) 0.1171(4) 0.2731(4) 0.100(6) Uani 1 1 d GU . .
H632 H 0.5431 0.1239 0.2900 0.119 Uiso 1 1 calc R . .
C633 C 0.4873(7) 0.0817(3) 0.2689(4) 0.099(5) Uani 1 1 d GU . .
C634 C 0.4314(7) 0.0718(3) 0.2446(5) 0.117(7) Uani 1 1 d GU . .
H634 H 0.4196 0.0473 0.2416 0.140 Uiso 1 1 calc R . .
C635 C 0.3924(6) 0.0974(5) 0.2244(4) 0.132(7) Uani 1 1 d GU . .
H635 H 0.3536 0.0906 0.2075 0.158 Uiso 1 1 calc R . .
C636 C 0.4094(7) 0.1328(4) 0.2286(5) 0.128(7) Uani 1 1 d GU . .
H636 H 0.3823 0.1505 0.2147 0.154 Uiso 1 1 calc R . .
C641 C 0.5333(6) 0.0530(3) 0.2923(4) 0.088(5) Uani 1 1 d GU . .
C642 C 0.5450(6) 0.0207(3) 0.2736(3) 0.082(5) Uani 1 1 d GU . .
H642 H 0.5250 0.0156 0.2469 0.098 Uiso 1 1 calc R . .
C643 C 0.5855(6) -0.0045(2) 0.2934(4) 0.075(4) Uani 1 1 d GU . .
C644 C 0.6143(5) 0.0028(3) 0.3319(4) 0.079(5) Uani 1 1 d GU . .
H644 H 0.6424 -0.0147 0.3456 0.095 Uiso 1 1 calc R . .
C645 C 0.6027(6) 0.0351(3) 0.3506(3) 0.089(5) Uani 1 1 d GU . .
H645 H 0.6227 0.0401 0.3774 0.107 Uiso 1 1 calc R . .
C646 C 0.5622(7) 0.0603(2) 0.3309(4) 0.097(6) Uani 1 1 d GU . .
H646 H 0.5541 0.0827 0.3438 0.117 Uiso 1 1 calc R . .
N651 N 0.5981(4) -0.0916(3) 0.3189(4) 0.084(4) Uani 1 1 d GU . .
C652 C 0.6469(6) -0.1153(3) 0.3336(4) 0.077(5) Uani 1 1 d GU . .
C653 C 0.7102(4) -0.1054(3) 0.3182(4) 0.077(5) Uani 1 1 d GU . .
H653 H 0.7533 -0.1172 0.3234 0.092 Uiso 1 1 calc R . .
C654 C 0.7006(5) -0.0755(3) 0.2940(4) 0.073(4) Uani 1 1 d GU . .
H654 H 0.7358 -0.0629 0.2795 0.087 Uiso 1 1 calc R . .
N655 N 0.6313(5) -0.0670(3) 0.2945(3) 0.075(4) Uani 1 1 d GU . .
C656 C 0.5983(8) -0.0398(4) 0.2718(6) 0.076(4) Uani 1 1 d U . .
H65A H 0.5527 -0.0491 0.2620 0.091 Uiso 1 1 calc R . .
H65B H 0.6263 -0.0350 0.2467 0.091 Uiso 1 1 calc R . .
N661 N 0.5573(5) -0.1457(3) 0.3666(5) 0.114(5) Uani 1 1 d GU . .
C662 C 0.6257(6) -0.1450(3) 0.3551(4) 0.085(5) Uani 1 1 d GU . .
C663 C 0.6689(5) -0.1728(3) 0.3658(5) 0.100(7) Uani 1 1 d GU . .
H663 H 0.7164 -0.1723 0.3578 0.120 Uiso 1 1 calc R . .
C664 C 0.6436(7) -0.2012(3) 0.3880(6) 0.130(9) Uani 1 1 d GU . .
H664 H 0.6736 -0.2205 0.3954 0.155 Uiso 1 1 calc R . .
C665 C 0.5752(7) -0.2019(3) 0.3995(6) 0.172(13) Uani 1 1 d GU . .
H665 H 0.5577 -0.2216 0.4149 0.206 Uiso 1 1 calc R . .
C666 C 0.5321(5) -0.1741(4) 0.3888(6) 0.153(12) Uani 1 1 d GU . .
H666 H 0.4846 -0.1746 0.3968 0.183 Uiso 1 1 calc R . .
C1 C 1.113(2) 0.2554(11) 0.4475(14) 0.226(17) Uiso 1 1 d U . .
C2 C 1.121(2) 0.2330(14) 0.4146(17) 0.244(19) Uiso 1 1 d U . .
C3 C 0.564(3) -0.1796(16) 0.031(2) 0.17(2) Uiso 0.50 1 d PU . .
C4 C 0.624(3) -0.1679(16) 0.0041(19) 0.15(2) Uiso 0.50 1 d PU . .
C5 C 1.077(3) 0.1321(17) 0.155(2) 0.17(2) Uiso 0.50 1 d PU . .
C6 C 0.932(3) 0.1697(14) 0.0542(17) 0.141(18) Uiso 0.50 1 d PU . .
C7 C 0.706(3) 0.0453(14) -0.0616(15) 0.27(2) Uiso 1 1 d U . .
C8 C 0.6774(17) 0.0828(9) -0.0499(10) 0.179(12) Uiso 1 1 d U . .
C9 C 0.839(3) 0.1020(14) 0.5378(17) 0.144(19) Uiso 0.50 1 d P . .
C10 C 0.244(3) 0.1566(15) 0.4451(17) 0.144(19) Uiso 0.50 1 d P . .
C11 C 1.032(4) -0.2238(18) 0.141(2) 0.18(2) Uiso 0.50 1 d PU . .
C12 C 1.165(3) -0.1354(15) 0.2498(18) 0.146(19) Uiso 0.50 1 d P . .
C13 C 1.172(2) 0.1459(10) 0.1756(12) 0.189(14) Uiso 1 1 d U . .
C14 C 0.768(4) 0.1285(19) 0.444(2) 0.20(3) Uiso 0.50 1 d P . .
C15 C 0.907(3) 0.1968(15) 0.4265(18) 0.30(2) Uiso 1 1 d U . .
C16 C 0.889(2) 0.2046(12) 0.0890(14) 0.249(18) Uiso 1 1 d U . .
C17 C 1.225(2) 0.1342(11) 0.1732(14) 0.223(17) Uiso 1 1 d U . .
C18 C 0.898(3) 0.2328(15) 0.3885(18) 0.30(2) Uiso 1 1 d U . .
C19 C 0.495(2) 0.2475(12) 0.0477(14) 0.109(14) Uiso 0.50 1 d P . .
C20 C 0.519(2) -0.0521(11) 0.1392(15) 0.097(13) Uiso 0.50 1 d PU . .
C21 C 0.487(2) -0.0478(10) 0.0997(13) 0.086(11) Uiso 0.50 1 d PU . .
C22 C 0.2774(15) -0.0719(8) 0.1701(9) 0.157(10) Uiso 1 1 d . . .
C23 C 1.089(3) -0.2803(15) 0.1487(17) 0.141(18) Uiso 0.50 1 d PU . .
C24 C 1.106(4) -0.245(2) 0.135(3) 0.22(3) Uiso 0.50 1 d PU . .
N1 N 1.155(2) 0.2087(12) 0.3889(15) 0.30(2) Uiso 1 1 d U . .
N2 N 0.675(3) -0.1890(16) -0.0094(19) 0.20(2) Uiso 0.50 1 d PU . .
N3 N 0.5506(16) -0.0597(8) 0.1710(10) 0.204(12) Uiso 1 1 d U . .
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'
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
N211 Co1 N121 90.2(4) . . ?
N211 Co1 N311 176.8(4) . . ?
N121 Co1 N311 90.5(3) . . ?
N211 Co1 N221 77.1(4) . . ?
N121 Co1 N221 101.3(4) . . ?
N311 Co1 N221 99.7(4) . . ?
N211 Co1 N111 90.7(4) . . ?
N121 Co1 N111 75.4(4) . . ?
N311 Co1 N111 92.5(3) . . ?
N221 Co1 N111 167.4(3) . . ?
N211 Co1 N321 103.0(4) . . ?
N121 Co1 N321 159.8(4) . . ?
N311 Co1 N321 77.2(3) . . ?
N221 Co1 N321 96.6(4) . . ?
N111 Co1 N321 89.1(4) . . ?
N421 Co2 N521 100.3(6) . . ?
N421 Co2 N411 74.8(8) . . ?
N521 Co2 N411 88.2(6) . . ?
N421 Co2 N151 100.1(7) . . ?
N521 Co2 N151 103.9(5) . . ?
N411 Co2 N151 167.6(7) . . ?
N421 Co2 N161 91.7(8) . . ?
N521 Co2 N161 167.7(8) . . ?
N411 Co2 N161 92.4(6) . . ?
N151 Co2 N161 76.3(5) . . ?
N421 Co2 N511 168.4(6) . . ?
N521 Co2 N511 75.7(7) . . ?
N411 Co2 N511 94.1(8) . . ?
N151 Co2 N511 91.4(6) . . ?
N161 Co2 N511 92.0(8) . . ?
N611 Co3 N621 76.8(5) . . ?
N611 Co3 N361 174.4(5) . . ?
N621 Co3 N361 99.2(6) . . ?
N611 Co3 N351 100.2(4) . . ?
N621 Co3 N351 96.2(4) . . ?
N361 Co3 N351 76.2(4) . . ?
N611 Co3 N451 94.4(5) . . ?
N621 Co3 N451 163.2(5) . . ?
N361 Co3 N451 90.5(5) . . ?
N351 Co3 N451 99.4(4) . . ?
N611 Co3 N461 89.0(4) . . ?
N621 Co3 N461 89.8(4) . . ?
N361 Co3 N461 95.0(5) . . ?
N351 Co3 N461 169.9(5) . . ?
N451 Co3 N461 75.6(4) . . ?
N661 Co4 N651 76.1(4) . . ?
N661 Co4 N561 92.1(4) . . ?
N651 Co4 N561 167.9(4) . . ?
N661 Co4 N261 175.7(4) . . ?
N651 Co4 N261 99.8(4) . . ?
N561 Co4 N261 92.0(4) . . ?
N661 Co4 N251 102.8(6) . . ?
N651 Co4 N251 97.0(4) . . ?
N561 Co4 N251 88.5(6) . . ?
N261 Co4 N251 76.2(5) . . ?
N661 Co4 N551 92.9(5) . . ?
N651 Co4 N551 101.7(6) . . ?
N561 Co4 N551 75.6(6) . . ?
N261 Co4 N551 89.3(5) . . ?
N251 Co4 N551 158.1(5) . . ?
F13 B1 F14 109.8(10) . . ?
F13 B1 F11 110.6(10) . . ?
F14 B1 F11 109.1(11) . . ?
F13 B1 F12 108.1(10) . . ?
F14 B1 F12 110.3(10) . . ?
F11 B1 F12 109.0(11) . . ?
F24 B2 F22 110.7(12) . . ?
F24 B2 F23 108.9(11) . . ?
F22 B2 F23 109.3(12) . . ?
F24 B2 F21 109.0(12) . . ?
F22 B2 F21 109.2(12) . . ?
F23 B2 F21 109.7(12) . . ?
F31 B3 F33 112.1(11) . . ?
F31 B3 F34 109.2(10) . . ?
F33 B3 F34 108.8(10) . . ?
F31 B3 F32 108.3(10) . . ?
F33 B3 F32 108.0(10) . . ?
F34 B3 F32 110.4(10) . . ?
F42 B4 F41 109.7(10) . . ?
F42 B4 F43 108.5(9) . . ?
F41 B4 F43 110.0(10) . . ?
F42 B4 F44 111.1(10) . . ?
F41 B4 F44 108.5(9) . . ?
F43 B4 F44 109.0(9) . . ?
F51 B5 F52 109.9(10) . . ?
F51 B5 F54 110.0(10) . . ?
F52 B5 F54 109.0(9) . . ?
F51 B5 F53 109.3(10) . . ?
F52 B5 F53 110.1(10) . . ?
F54 B5 F53 108.5(9) . . ?
F63 B6 F64 112.0(13) . . ?
F63 B6 F61 108.9(13) . . ?
F64 B6 F61 110.4(12) . . ?
F63 B6 F62 108.9(12) . . ?
F64 B6 F62 107.4(12) . . ?
F61 B6 F62 109.3(13) . . ?
F73 B7 F74 112.0(13) . . ?
F73 B7 F71 110.1(13) . . ?
F74 B7 F71 109.4(13) . . ?
F73 B7 F72 110.2(13) . . ?
F74 B7 F72 108.6(13) . . ?
F71 B7 F72 106.4(13) . . ?
F81 B8 F84 109.3(13) . . ?
F81 B8 F83 109.1(12) . . ?
F84 B8 F83 110.1(13) . . ?
F81 B8 F82 109.4(13) . . ?
F84 B8 F82 108.8(12) . . ?
F83 B8 F82 110.1(13) . . ?
F91 B9 F92 108.6(11) . . ?
F91 B9 F93 109.5(12) . . ?
F92 B9 F93 109.3(12) . . ?
F91 B9 F94 110.5(12) . . ?
F92 B9 F94 110.1(12) . . ?
F93 B9 F94 108.8(11) . . ?
C112 N111 C116 120.0 . . ?
C112 N111 Co1 115.4(5) . . ?
C116 N111 Co1 124.6(5) . . ?
C113 C112 N111 120.0 . . ?
C113 C112 C122 123.6(8) . . ?
N111 C112 C122 116.3(8) . . ?
C112 C113 C114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C116 120.0 . . ?
C115 C116 N111 120.0 . . ?
N125 N121 C122 108.0 . . ?
N125 N121 Co1 137.2(6) . . ?
C122 N121 Co1 114.7(6) . . ?
C123 C122 N121 108.0 . . ?
C123 C122 C112 133.8(9) . . ?
N121 C122 C112 118.2(8) . . ?
C122 C123 C124 108.0 . . ?
C123 C124 N125 108.0 . . ?
N121 N125 C124 108.0 . . ?
N121 N125 C126 123.4(9) . . ?
C124 N125 C126 128.4(9) . . ?
N125 C126 C131 113.6(11) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C126 117.0(9) . . ?
C136 C131 C126 123.0(9) . . ?
C131 C132 C133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 C141 120.0(8) . . ?
C132 C133 C141 120.0(8) . . ?
C133 C134 C135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 C133 120.0(8) . . ?
C146 C141 C133 120.0(8) . . ?
C141 C142 C143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 C156 122.0(10) . . ?
C142 C143 C156 118.0(10) . . ?
C143 C144 C145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C145 C146 C141 120.0 . . ?
C152 N151 N155 108.0 . . ?
C152 N151 Co2 114.2(7) . . ?
N155 N151 Co2 137.8(7) . . ?
N151 C152 C153 108.0 . . ?
N151 C152 C162 119.4(11) . . ?
C153 C152 C162 132.5(11) . . ?
C154 C153 C152 108.0 . . ?
C153 C154 N155 108.0 . . ?
C154 N155 N151 108.0 . . ?
C154 N155 C156 128.9(11) . . ?
N151 N155 C156 123.0(11) . . ?
N155 C156 C143 112.8(14) . . ?
C162 N161 C166 120.0 . . ?
C162 N161 Co2 115.9(8) . . ?
C166 N161 Co2 123.6(9) . . ?
N161 C162 C163 120.0 . . ?
N161 C162 C152 114.1(12) . . ?
C163 C162 C152 125.0(12) . . ?
C162 C163 C164 120.0 . . ?
C163 C164 C165 120.0 . . ?
C166 C165 C164 120.0 . . ?
C165 C166 N161 120.0 . . ?
C212 N211 C216 120.0 . . ?
C212 N211 Co1 114.3(5) . . ?
C216 N211 Co1 125.4(5) . . ?
C213 C212 N211 120.0 . . ?
C213 C212 C222 123.4(8) . . ?
N211 C212 C222 116.5(8) . . ?
C212 C213 C214 120.0 . . ?
C215 C214 C213 120.0 . . ?
C214 C215 C216 120.0 . . ?
C215 C216 N211 120.0 . . ?
C222 N221 N225 108.0 . . ?
C222 N221 Co1 112.3(6) . . ?
N225 N221 Co1 139.4(6) . . ?
N221 C222 C223 108.0 . . ?
N221 C222 C212 119.2(8) . . ?
C223 C222 C212 132.7(8) . . ?
C224 C223 C222 108.0 . . ?
C223 C224 N225 108.0 . . ?
C224 N225 N221 108.0 . . ?
C224 N225 C226 126.9(9) . . ?
N221 N225 C226 124.1(9) . . ?
N225 C226 C231 115.2(11) . . ?
C232 C231 C236 120.0 . . ?
C232 C231 C226 114.8(8) . . ?
C236 C231 C226 125.2(8) . . ?
C231 C232 C233 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 C241 120.1(7) . . ?
C232 C233 C241 119.9(7) . . ?
C233 C234 C235 120.0 . . ?
C236 C235 C234 120.0 . . ?
C235 C236 C231 120.0 . . ?
C242 C241 C246 120.0 . . ?
C242 C241 C233 120.4(7) . . ?
C246 C241 C233 119.6(7) . . ?
C243 C242 C241 120.0 . . ?
C244 C243 C242 120.0 . . ?
C244 C243 C256 115.6(10) . . ?
C242 C243 C256 124.3(9) . . ?
C243 C244 C245 120.0 . . ?
C244 C245 C246 120.0 . . ?
C245 C246 C241 120.0 . . ?
C252 N251 N255 108.0 . . ?
C252 N251 Co4 112.9(9) . . ?
N255 N251 Co4 139.0(9) . . ?
C253 C252 N251 108.0 . . ?
C253 C252 C262 132.2(12) . . ?
N251 C252 C262 119.8(12) . . ?
C252 C253 C254 108.0 . . ?
C253 C254 N255 108.0 . . ?
C254 N255 N251 108.0 . . ?
C254 N255 C256 128.6(16) . . ?
N251 N255 C256 123.4(16) . . ?
N255 C256 C243 109.8(13) . . ?
C262 N261 C266 120.0 . . ?
C262 N261 Co4 115.3(8) . . ?
C266 N261 Co4 124.4(8) . . ?
N261 C262 C263 120.0 . . ?
N261 C262 C252 115.6(11) . . ?
C263 C262 C252 124.4(11) . . ?
C264 C263 C262 120.0 . . ?
C263 C264 C265 120.0 . . ?
C264 C265 C266 120.0 . . ?
C265 C266 N261 120.0 . . ?
C312 N311 C316 120.0 . . ?
C312 N311 Co1 114.6(5) . . ?
C316 N311 Co1 125.2(5) . . ?
C313 C312 N311 120.0 . . ?
C313 C312 C322 123.9(7) . . ?
N311 C312 C322 116.1(7) . . ?
C312 C313 C314 120.0 . . ?
C315 C314 C313 120.0 . . ?
C314 C315 C316 120.0 . . ?
C315 C316 N311 120.0 . . ?
C322 N321 N325 108.0 . . ?
C322 N321 Co1 112.2(6) . . ?
N325 N321 Co1 139.2(6) . . ?
C323 C322 N321 108.0 . . ?
C323 C322 C312 131.8(8) . . ?
N321 C322 C312 119.7(8) . . ?
C322 C323 C324 108.0 . . ?
N325 C324 C323 108.0 . . ?
C324 N325 N321 108.0 . . ?
C324 N325 C326 129.3(10) . . ?
N321 N325 C326 122.4(10) . . ?
N325 C326 C331 113.7(12) . . ?
C332 C331 C336 120.0 . . ?
C332 C331 C326 122.2(9) . . ?
C336 C331 C326 117.8(9) . . ?
C331 C332 C333 120.0 . . ?
C334 C333 C332 120.0 . . ?
C334 C333 C341 120.1(8) . . ?
C332 C333 C341 119.8(8) . . ?
C335 C334 C333 120.0 . . ?
C334 C335 C336 120.0 . . ?
C335 C336 C331 120.0 . . ?
C342 C341 C346 120.0 . . ?
C342 C341 C333 119.4(8) . . ?
C346 C341 C333 120.6(8) . . ?
C343 C342 C341 120.0 . . ?
C342 C343 C344 120.0 . . ?
C342 C343 C356 115.6(9) . . ?
C344 C343 C356 124.4(9) . . ?
C345 C344 C343 120.0 . . ?
C344 C345 C346 120.0 . . ?
C345 C346 C341 120.0 . . ?
N355 N351 C352 108.0 . . ?
N355 N351 Co3 138.9(6) . . ?
C352 N351 Co3 112.9(6) . . ?
C353 C352 N351 108.0 . . ?
C353 C352 C362 132.8(10) . . ?
N351 C352 C362 119.0(10) . . ?
C352 C353 C354 108.0 . . ?
N355 C354 C353 108.0 . . ?
C354 N355 N351 108.0 . . ?
C354 N355 C356 127.5(10) . . ?
N351 N355 C356 124.0(10) . . ?
N355 C356 C343 115.0(11) . . ?
C362 N361 C366 120.0 . . ?
C362 N361 Co3 115.4(7) . . ?
C366 N361 Co3 124.3(7) . . ?
C363 C362 N361 120.0 . . ?
C363 C362 C352 124.3(10) . . ?
N361 C362 C352 115.6(10) . . ?
C362 C363 C364 120.0 . . ?
C365 C364 C363 120.0 . . ?
C364 C365 C366 120.0 . . ?
C365 C366 N361 120.0 . . ?
C412 N411 C416 120.0 . . ?
C412 N411 Co2 116.5(13) . . ?
C416 N411 Co2 123.3(12) . . ?
C422 C412 C413 134.5(19) . . ?
C422 C412 N411 105.5(19) . . ?
C413 C412 N411 120.0 . . ?
C414 C413 C412 120.0 . . ?
C413 C414 C415 120.0 . . ?
C416 C415 C414 120.0 . . ?
C415 C416 N411 120.0 . . ?
N425 N421 C422 108.0 . . ?
N425 N421 Co2 141.5(11) . . ?
C422 N421 Co2 109.2(11) . . ?
C412 C422 C423 118.8(19) . . ?
C412 C422 N421 133.2(19) . . ?
C423 C422 N421 108.0 . . ?
C422 C423 C424 108.0 . . ?
C423 C424 N425 108.0 . . ?
N421 N425 C424 108.0 . . ?
N421 N425 C426 125.5(16) . . ?
C424 N425 C426 126.3(17) . . ?
N425 C426 C431 109.1(18) . . ?
C432 C431 C436 120.0 . . ?
C432 C431 C426 115.5(14) . . ?
C436 C431 C426 124.4(14) . . ?
C431 C432 C433 120.0 . . ?
C434 C433 C432 120.0 . . ?
C434 C433 C441 119.3(12) . . ?
C432 C433 C441 120.6(12) . . ?
C433 C434 C435 120.0 . . ?
C434 C435 C436 120.0 . . ?
C435 C436 C431 120.0 . . ?
C442 C441 C446 120.0 . . ?
C442 C441 C433 121.4(10) . . ?
C446 C441 C433 118.6(10) . . ?
C443 C442 C441 120.0 . . ?
C442 C443 C444 120.0 . . ?
C442 C443 C456 117.6(11) . . ?
C444 C443 C456 122.2(11) . . ?
C445 C444 C443 120.0 . . ?
C444 C445 C446 120.0 . . ?
C445 C446 C441 120.0 . . ?
C452 N451 N455 108.0 . . ?
C452 N451 Co3 113.2(7) . . ?
N455 N451 Co3 138.8(7) . . ?
N451 C452 C453 108.0 . . ?
N451 C452 C462 119.7(10) . . ?
C453 C452 C462 131.9(10) . . ?
C454 C453 C452 108.0 . . ?
C453 C454 N455 108.0 . . ?
C454 N455 N451 108.0 . . ?
C454 N455 C456 129.4(11) . . ?
N451 N455 C456 122.5(11) . . ?
N455 C456 C443 115.8(15) . . ?
C462 N461 C466 120.0 . . ?
C462 N461 Co3 114.9(6) . . ?
C466 N461 Co3 125.1(6) . . ?
C463 C462 N461 120.0 . . ?
C463 C462 C452 124.0(9) . . ?
N461 C462 C452 116.0(9) . . ?
C462 C463 C464 120.0 . . ?
C463 C464 C465 120.0 . . ?
C466 C465 C464 120.0 . . ?
C465 C466 N461 120.0 . . ?
C512 N511 C516 120.0 . . ?
C512 N511 Co2 114.1(11) . . ?
C516 N511 Co2 125.7(11) . . ?
N511 C512 C513 120.0 . . ?
N511 C512 C522 114.4(16) . . ?
C513 C512 C522 125.5(16) . . ?
C514 C513 C512 120.0 . . ?
C513 C514 C515 120.0 . . ?
C516 C515 C514 120.0 . . ?
C515 C516 N511 120.0 . . ?
C522 N521 N525 108.0 . . ?
C522 N521 Co2 114.6(9) . . ?
N525 N521 Co2 136.7(9) . . ?
N521 C522 C523 108.0 . . ?
N521 C522 C512 119.8(15) . . ?
C523 C522 C512 132.2(15) . . ?
C524 C523 C522 108.0 . . ?
N525 C524 C523 108.0 . . ?
C524 N525 N521 108.0 . . ?
C524 N525 C526 126.2(12) . . ?
N521 N525 C526 125.7(12) . . ?
N525 C526 C531 114.2(12) . . ?
C532 C531 C536 120.0 . . ?
C532 C531 C526 117.4(10) . . ?
C536 C531 C526 122.6(10) . . ?
C533 C532 C531 120.0 . . ?
C534 C533 C532 120.0 . . ?
C534 C533 C541 119.1(9) . . ?
C532 C533 C541 120.9(9) . . ?
C533 C534 C535 120.0 . . ?
C536 C535 C534 120.0 . . ?
C535 C536 C531 120.0 . . ?
C542 C541 C546 120.0 . . ?
C542 C541 C533 118.1(10) . . ?
C546 C541 C533 121.7(10) . . ?
C543 C542 C541 120.0 . . ?
C542 C543 C544 120.0 . . ?
C542 C543 C556 118.1(13) . . ?
C544 C543 C556 121.9(13) . . ?
C543 C544 C545 120.0 . . ?
C546 C545 C544 120.0 . . ?
C545 C546 C541 120.0 . . ?
C552 N551 N555 108.0 . . ?
C552 N551 Co4 114.1(10) . . ?
N555 N551 Co4 137.5(10) . . ?
N551 C552 C553 108.0 . . ?
N551 C552 C562 116.4(15) . . ?
C553 C552 C562 135.5(15) . . ?
C554 C553 C552 108.0 . . ?
C553 C554 N555 108.0 . . ?
C554 N555 N551 108.0 . . ?
C554 N555 C556 129.9(17) . . ?
N551 N555 C556 121.7(17) . . ?
N555 C556 C543 112.7(18) . . ?
C562 N561 C566 120.0 . . ?
C562 N561 Co4 114.9(9) . . ?
C566 N561 Co4 125.0(9) . . ?
N561 C562 C563 120.0 . . ?
N561 C562 C552 118.5(14) . . ?
C563 C562 C552 121.5(14) . . ?
C564 C563 C562 120.0 . . ?
C565 C564 C563 120.0 . . ?
C564 C565 C566 120.0 . . ?
C565 C566 N561 120.0 . . ?
C612 N611 C616 120.0 . . ?
C612 N611 Co3 115.4(8) . . ?
C616 N611 Co3 124.2(8) . . ?
N611 C612 C613 120.0 . . ?
N611 C612 C622 115.8(12) . . ?
C613 C612 C622 124.2(12) . . ?
C614 C613 C612 120.0 . . ?
C615 C614 C613 120.0 . . ?
C614 C615 C616 120.0 . . ?
C615 C616 N611 120.0 . . ?
C622 N621 N625 108.0 . . ?
C622 N621 Co3 112.2(9) . . ?
N625 N621 Co3 139.4(9) . . ?
N621 C622 C623 108.0 . . ?
N621 C622 C612 119.7(13) . . ?
C623 C622 C612 132.2(13) . . ?
C624 C623 C622 108.0 . . ?
C623 C624 N625 108.0 . . ?
N621 N625 C624 108.0 . . ?
N621 N625 C626 124.7(17) . . ?
C624 N625 C626 127.3(17) . . ?
N625 C626 C631 111.8(17) . . ?
C632 C631 C636 120.0 . . ?
C632 C631 C626 122.1(16) . . ?
C636 C631 C626 117.9(16) . . ?
C631 C632 C633 120.0 . . ?
C632 C633 C634 120.0 . . ?
C632 C633 C641 118.7(12) . . ?
C634 C633 C641 121.3(12) . . ?
C635 C634 C633 120.0 . . ?
C636 C635 C634 120.0 . . ?
C635 C636 C631 120.0 . . ?
C642 C641 C646 120.0 . . ?
C642 C641 C633 119.3(11) . . ?
C646 C641 C633 120.7(11) . . ?
C643 C642 C641 120.0 . . ?
C642 C643 C644 120.0 . . ?
C642 C643 C656 119.0(11) . . ?
C644 C643 C656 121.0(11) . . ?
C645 C644 C643 120.0 . . ?
C644 C645 C646 120.0 . . ?
C645 C646 C641 120.0 . . ?
C652 N651 N655 108.0 . . ?
C652 N651 Co4 112.5(6) . . ?
N655 N651 Co4 139.0(6) . . ?
C662 C652 N651 119.4(9) . . ?
C662 C652 C653 132.1(9) . . ?
N651 C652 C653 108.0 . . ?
C652 C653 C654 108.0 . . ?
C653 C654 N655 108.0 . . ?
C654 N655 N651 108.0 . . ?
C654 N655 C656 126.9(10) . . ?
N651 N655 C656 125.0(10) . . ?
N655 C656 C643 118.5(15) . . ?
C662 N661 C666 120.0 . . ?
C662 N661 Co4 114.4(6) . . ?
C666 N661 Co4 125.6(6) . . ?
C652 C662 N661 116.2(9) . . ?
C652 C662 C663 123.8(9) . . ?
N661 C662 C663 120.0 . . ?
C664 C663 C662 120.0 . . ?
C663 C664 C665 120.0 . . ?
C666 C665 C664 120.0 . . ?
C665 C666 N661 120.0 . . ?
C1 C2 N1 157(5) . . ?
N2 C4 C3 125(6) . . ?
C17 C13 C5 135(4) . . ?
N3 C20 C21 172(4) . . ?
C23 C24 C11 103(6) . . ?
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 N211 2.156(7) . ?
Co1 N121 2.178(7) . ?
Co1 N311 2.169(7) . ?
Co1 N221 2.168(8) . ?
Co1 N111 2.188(8) . ?
Co1 N321 2.185(7) . ?
Co2 N421 2.024(18) . ?
Co2 N521 2.133(11) . ?
Co2 N411 2.200(12) . ?
Co2 N151 2.133(9) . ?
Co2 N161 2.170(12) . ?
Co2 N511 2.236(17) . ?
Co3 N611 2.129(10) . ?
Co3 N621 2.163(10) . ?
Co3 N361 2.146(11) . ?
Co3 N351 2.164(8) . ?
Co3 N451 2.195(9) . ?
Co3 N461 2.209(8) . ?
Co4 N661 2.159(9) . ?
Co4 N651 2.151(8) . ?
Co4 N561 2.160(10) . ?
Co4 N261 2.161(8) . ?
Co4 N251 2.170(13) . ?
Co4 N551 2.213(14) . ?
B1 F13 1.362(13) . ?
B1 F14 1.367(13) . ?
B1 F11 1.366(13) . ?
B1 F12 1.385(13) . ?
B2 F24 1.343(14) . ?
B2 F22 1.350(14) . ?
B2 F23 1.355(14) . ?
B2 F21 1.368(14) . ?
B3 F31 1.371(13) . ?
B3 F33 1.374(13) . ?
B3 F34 1.377(13) . ?
B3 F32 1.380(13) . ?
B4 F42 1.381(12) . ?
B4 F41 1.382(12) . ?
B4 F43 1.385(12) . ?
B4 F44 1.394(12) . ?
B5 F51 1.374(12) . ?
B5 F52 1.385(12) . ?
B5 F54 1.382(12) . ?
B5 F53 1.388(12) . ?
B6 F63 1.268(15) . ?
B6 F64 1.287(15) . ?
B6 F61 1.302(15) . ?
B6 F62 1.309(15) . ?
B7 F73 1.223(17) . ?
B7 F74 1.232(17) . ?
B7 F71 1.242(18) . ?
B7 F72 1.270(17) . ?
B8 F81 1.326(19) . ?
B8 F84 1.329(19) . ?
B8 F83 1.335(19) . ?
B8 F82 1.344(19) . ?
B9 F91 1.47(2) . ?
B9 F92 1.47(2) . ?
B9 F93 1.48(2) . ?
B9 F94 1.48(2) . ?
N111 C112 1.3700 . ?
N111 C116 1.3700 . ?
C112 C113 1.3700 . ?
C112 C122 1.415(11) . ?
C113 C114 1.3700 . ?
C114 C115 1.3700 . ?
C115 C116 1.3700 . ?
N121 N125 1.3700 . ?
N121 C122 1.3700 . ?
C122 C123 1.3700 . ?
C123 C124 1.3700 . ?
C124 N125 1.3700 . ?
N125 C126 1.439(16) . ?
C126 C131 1.521(16) . ?
C131 C132 1.3700 . ?
C131 C136 1.3700 . ?
C132 C133 1.3700 . ?
C133 C134 1.3700 . ?
C133 C141 1.520(11) . ?
C134 C135 1.3700 . ?
C135 C136 1.3700 . ?
C141 C142 1.3700 . ?
C141 C146 1.3700 . ?
C142 C143 1.3700 . ?
C143 C144 1.3700 . ?
C143 C156 1.553(18) . ?
C144 C145 1.3700 . ?
C145 C146 1.3700 . ?
N151 C152 1.3700 . ?
N151 N155 1.3700 . ?
C152 C153 1.3700 . ?
C152 C162 1.423(14) . ?
C153 C154 1.3700 . ?
C154 N155 1.3700 . ?
N155 C156 1.397(18) . ?
N161 C162 1.3700 . ?
N161 C166 1.3700 . ?
C162 C163 1.3700 . ?
C163 C164 1.3700 . ?
C164 C165 1.3700 . ?
C165 C166 1.3700 . ?
N211 C212 1.3700 . ?
N211 C216 1.3700 . ?
C212 C213 1.3700 . ?
C212 C222 1.408(11) . ?
C213 C214 1.3700 . ?
C214 C215 1.3700 . ?
C215 C216 1.3700 . ?
N221 C222 1.3700 . ?
N221 N225 1.3700 . ?
C222 C223 1.3700 . ?
C223 C224 1.3700 . ?
C224 N225 1.3700 . ?
N225 C226 1.438(15) . ?
C226 C231 1.537(16) . ?
C231 C232 1.3700 . ?
C231 C236 1.3700 . ?
C232 C233 1.3700 . ?
C233 C234 1.3700 . ?
C233 C241 1.577(10) . ?
C234 C235 1.3700 . ?
C235 C236 1.3700 . ?
C241 C242 1.3700 . ?
C241 C246 1.3700 . ?
C242 C243 1.3700 . ?
C243 C244 1.3700 . ?
C243 C256 1.556(19) . ?
C244 C245 1.3700 . ?
C245 C246 1.3700 . ?
N251 C252 1.3700 . ?
N251 N255 1.3700 . ?
C252 C253 1.3700 . ?
C252 C262 1.399(15) . ?
C253 C254 1.3700 . ?
C254 N255 1.3700 . ?
N255 C256 1.45(2) . ?
N261 C262 1.3700 . ?
N261 C266 1.3700 . ?
C262 C263 1.3700 . ?
C263 C264 1.3700 . ?
C264 C265 1.3700 . ?
C265 C266 1.3700 . ?
N311 C312 1.3700 . ?
N311 C316 1.3700 . ?
C312 C313 1.3700 . ?
C312 C322 1.434(10) . ?
C313 C314 1.3700 . ?
C314 C315 1.3700 . ?
C315 C316 1.3700 . ?
N321 C322 1.3700 . ?
N321 N325 1.3700 . ?
C322 C323 1.3700 . ?
C323 C324 1.3700 . ?
C324 N325 1.3700 . ?
N325 C326 1.443(17) . ?
C326 C331 1.515(18) . ?
C331 C332 1.3700 . ?
C331 C336 1.3700 . ?
C332 C333 1.3700 . ?
C333 C334 1.3700 . ?
C333 C341 1.578(11) . ?
C334 C335 1.3700 . ?
C335 C336 1.3700 . ?
C341 C342 1.3700 . ?
C341 C346 1.3700 . ?
C342 C343 1.3700 . ?
C343 C344 1.3700 . ?
C343 C356 1.531(18) . ?
C344 C345 1.3700 . ?
C345 C346 1.3700 . ?
N351 N355 1.3700 . ?
N351 C352 1.3700 . ?
C352 C353 1.3700 . ?
C352 C362 1.391(12) . ?
C353 C354 1.3700 . ?
C354 N355 1.3700 . ?
N355 C356 1.436(17) . ?
N361 C362 1.3700 . ?
N361 C366 1.3700 . ?
C362 C363 1.3700 . ?
C363 C364 1.3700 . ?
C364 C365 1.3700 . ?
C365 C366 1.3700 . ?
N411 C412 1.3700 . ?
N411 C416 1.3700 . ?
C412 C422 1.24(2) . ?
C412 C413 1.3700 . ?
C413 C414 1.3700 . ?
C414 C415 1.3700 . ?
C415 C416 1.3700 . ?
N421 N425 1.3700 . ?
N421 C422 1.3700 . ?
C422 C423 1.3700 . ?
C423 C424 1.3700 . ?
C424 N425 1.3700 . ?
N425 C426 1.58(3) . ?
C426 C431 1.58(2) . ?
C431 C432 1.3700 . ?
C431 C436 1.3700 . ?
C432 C433 1.3700 . ?
C433 C434 1.3700 . ?
C433 C441 1.557(15) . ?
C434 C435 1.3700 . ?
C435 C436 1.3700 . ?
C441 C442 1.3700 . ?
C441 C446 1.3700 . ?
C442 C443 1.3700 . ?
C443 C444 1.3700 . ?
C443 C456 1.55(2) . ?
C444 C445 1.3700 . ?
C445 C446 1.3700 . ?
N451 C452 1.3700 . ?
N451 N455 1.3700 . ?
C452 C453 1.3700 . ?
C452 C462 1.419(13) . ?
C453 C454 1.3700 . ?
C454 N455 1.3700 . ?
N455 C456 1.416(19) . ?
N461 C462 1.3700 . ?
N461 C466 1.3700 . ?
C462 C463 1.3700 . ?
C463 C464 1.3700 . ?
C464 C465 1.3700 . ?
C465 C466 1.3700 . ?
N511 C512 1.3700 . ?
N511 C516 1.3700 . ?
C512 C513 1.3700 . ?
C512 C522 1.435(14) . ?
C513 C514 1.3700 . ?
C514 C515 1.3700 . ?
C515 C516 1.3700 . ?
N521 C522 1.3700 . ?
N521 N525 1.3700 . ?
C522 C523 1.3700 . ?
C523 C524 1.3700 . ?
C524 N525 1.3700 . ?
N525 C526 1.430(19) . ?
C526 C531 1.533(17) . ?
C531 C532 1.3700 . ?
C531 C536 1.3700 . ?
C532 C533 1.3700 . ?
C533 C534 1.3700 . ?
C533 C541 1.525(13) . ?
C534 C535 1.3700 . ?
C535 C536 1.3700 . ?
C541 C542 1.3700 . ?
C541 C546 1.3700 . ?
C542 C543 1.3700 . ?
C543 C544 1.3700 . ?
C543 C556 1.54(2) . ?
C544 C545 1.3700 . ?
C545 C546 1.3700 . ?
N551 C552 1.3700 . ?
N551 N555 1.3700 . ?
C552 C553 1.3700 . ?
C552 C562 1.41(2) . ?
C553 C554 1.3700 . ?
C554 N555 1.3700 . ?
N555 C556 1.41(2) . ?
N561 C562 1.3700 . ?
N561 C566 1.3700 . ?
C562 C563 1.3700 . ?
C563 C564 1.3700 . ?
C564 C565 1.3700 . ?
C565 C566 1.3700 . ?
N611 C612 1.3700 . ?
N611 C616 1.3700 . ?
C612 C613 1.3700 . ?
C612 C622 1.392(15) . ?
C613 C614 1.3700 . ?
C614 C615 1.3700 . ?
C615 C616 1.3700 . ?
N621 C622 1.3700 . ?
N621 N625 1.3700 . ?
C622 C623 1.3700 . ?
C623 C624 1.3700 . ?
C624 N625 1.3700 . ?
N625 C626 1.44(3) . ?
C626 C631 1.53(3) . ?
C631 C632 1.3700 . ?
C631 C636 1.3700 . ?
C632 C633 1.3700 . ?
C633 C634 1.3700 . ?
C633 C641 1.573(14) . ?
C634 C635 1.3700 . ?
C635 C636 1.3700 . ?
C641 C642 1.3700 . ?
C641 C646 1.3700 . ?
C642 C643 1.3700 . ?
C643 C644 1.3700 . ?
C643 C656 1.512(18) . ?
C644 C645 1.3700 . ?
C645 C646 1.3700 . ?
N651 C652 1.3700 . ?
N651 N655 1.3700 . ?
C652 C662 1.371(12) . ?
C652 C653 1.3700 . ?
C653 C654 1.3700 . ?
C654 N655 1.3700 . ?
N655 C656 1.396(18) . ?
N661 C662 1.3700 . ?
N661 C666 1.3700 . ?
C662 C663 1.3700 . ?
C663 C664 1.3700 . ?
C664 C665 1.3700 . ?
C665 C666 1.3700 . ?
C1 C2 1.36(5) . ?
C2 N1 1.39(5) . ?
C3 C4 1.49(7) . ?
C4 N2 1.34(7) . ?
C5 C13 2.01(7) . ?
C6 C16 1.92(6) . ?
C7 C8 1.55(5) . ?
C11 C24 1.63(9) . ?
C13 C17 1.11(5) . ?
C15 C18 1.82(7) . ?
C20 N3 1.21(5) . ?
C20 C21 1.41(5) . ?
C23 C24 1.43(8) . ?
