#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/62/4106284.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_4106284
loop_
_publ_author_name
'Yujie Sun'
'Julian P. Bigi'
'Nicholas A. Piro'
'Ming Lee Tang'
'Jeffrey R. Long'
'Christopher J. Chang'
_publ_section_title
;
 Molecular Cobalt Pentapyridine Catalysts for Generating Hydrogen from
 Water
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9212
_journal_page_last               9215
_journal_paper_doi               10.1021/ja202743r
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C41.25 H49 Co F6 N6 O9.5 S2'
_chemical_formula_weight         1017.91
_chemical_name_common            '[(NMe2PY5Me2)Co(OTf)]OTf'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 95.0970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8445(15)
_cell_length_b                   15.8758(11)
_cell_length_c                   13.9791(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.57
_cell_volume                     4828.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19635
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       rod
_exptl_crystal_F_000             2110
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0993P)²+15.6654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                3893
_reflns_number_total             4606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja202743r_si_006.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C41.25 H49 Co F6 N6 O9.50 S2'
_cod_database_code               4106284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.68220(3) 0.5000 1.39817(4) 0.0241(2) Uani 1 2 d S . .
S2 S 0.90194(10) 0.5114(8) 1.74334(14) 0.051(2) Uani 0.50 1 d PD A -1
O4 O 0.8493(3) 0.5650(6) 1.7434(6) 0.050(2) Uani 0.50 1 d PD A -1
O5 O 0.8884(8) 0.4240(6) 1.7445(7) 0.132(6) Uani 0.50 1 d PD A -1
O6 O 0.9444(4) 0.5419(6) 1.6791(6) 0.116(4) Uani 0.50 1 d PD A -1
C200 C 0.9419(4) 0.5303(6) 1.8631(8) 0.085(4) Uani 0.50 1 d PD A -1
F4 F 0.9521(5) 0.6122(5) 1.8787(6) 0.137(4) Uani 0.50 1 d PD A -1
F5 F 0.9940(3) 0.4862(9) 1.8732(7) 0.182(6) Uani 0.50 1 d PD A -1
F6 F 0.9093(3) 0.505(2) 1.9315(4) 0.087(3) Uani 0.50 1 d PD A -1
S1 S 0.61821(8) 0.52322(9) 1.61104(12) 0.0312(4) Uani 0.50 1 d PD B -1
O1 O 0.65466(19) 0.4889(17) 1.5391(3) 0.037(4) Uani 0.50 1 d PD B -1
O2 O 0.55432(16) 0.4998(17) 1.5972(3) 0.0444(13) Uani 1 2 d SD B -1
O3 O 0.6314(3) 0.6090(3) 1.6349(5) 0.0548(16) Uani 0.50 1 d PD B -1
C300 C 0.6473(4) 0.4621(6) 1.7170(5) 0.055(2) Uani 0.50 1 d PD B -1
F1 F 0.6242(3) 0.490(2) 1.7951(3) 0.079(4) Uani 0.50 1 d PD B -1
F2 F 0.6320(3) 0.3810(3) 1.7069(4) 0.0683(17) Uani 0.50 1 d PD B -1
F3 F 0.7076(2) 0.4669(5) 1.7290(4) 0.086(3) Uani 0.50 1 d PD B -1
N3 N 0.71341(18) 0.5000 1.2630(3) 0.0270(8) Uani 1 2 d S . .
N1 N 0.62338(13) 0.60255(16) 1.35356(19) 0.0275(6) Uani 1 1 d . B .
N2 N 0.74427(13) 0.60071(16) 1.43362(19) 0.0274(6) Uani 1 1 d . B .
C9 C 0.77846(16) 0.6043(2) 1.5187(2) 0.0329(8) Uani 1 1 d . . .
H9 H 0.7696 0.5657 1.5675 0.040 Uiso 1 1 calc R B .
C11 C 0.82570(17) 0.6612(2) 1.5387(3) 0.0398(8) Uani 1 1 d . B .
H11 H 0.8498 0.6604 1.5987 0.048 Uiso 1 1 calc R . .
C13 C 0.83669(18) 0.7190(2) 1.4692(3) 0.0429(9) Uani 1 1 d . . .
H13 H 0.8687 0.7593 1.4806 0.051 Uiso 1 1 calc R B .
C14 C 0.64403(16) 0.66223(19) 1.2953(2) 0.0292(7) Uani 1 1 d . . .
C15 C 0.56589(16) 0.6089(2) 1.3798(3) 0.0355(8) Uani 1 1 d . . .
H15 H 0.5519 0.5673 1.4217 0.043 Uiso 1 1 calc R B .
C16 C 0.54677(19) 0.7332(2) 1.2887(3) 0.0468(10) Uani 1 1 d . . .
H16 H 0.5206 0.7781 1.2660 0.056 Uiso 1 1 calc R B .
C17 C 0.73765(17) 0.5755(2) 1.1232(2) 0.0320(8) Uani 1 1 d . B .
H17 H 0.7433 0.6282 1.0930 0.038 Uiso 1 1 calc R . .
C19 C 0.52596(18) 0.6732(2) 1.3488(3) 0.0442(9) Uani 1 1 d . B .
H19 H 0.4855 0.6756 1.3685 0.053 Uiso 1 1 calc R . .
C20 C 0.72156(16) 0.57331(19) 1.2160(2) 0.0285(7) Uani 1 1 d . . .
C21 C 0.80080(17) 0.7183(2) 1.3822(3) 0.0372(8) Uani 1 1 d . B .
H21 H 0.8078 0.7585 1.3341 0.045 Uiso 1 1 calc R . .
C23 C 0.75430(15) 0.65830(19) 1.3656(2) 0.0284(7) Uani 1 1 d . . .
C24 C 0.60571(18) 0.7279(2) 1.2616(3) 0.0372(8) Uani 1 1 d . B .
H24 H 0.6203 0.7691 1.2199 0.045 Uiso 1 1 calc R . .
C25 C 0.72679(19) 0.7327(2) 1.2094(3) 0.0386(8) Uani 1 1 d . . .
H25A H 0.7207 0.7848 1.2449 0.058 Uiso 1 1 calc R B .
H25B H 0.6997 0.7326 1.1497 0.058 Uiso 1 1 calc R . .
H25C H 0.7697 0.7292 1.1943 0.058 Uiso 1 1 calc R . .
C29 C 0.71162(16) 0.65634(19) 1.2714(2) 0.0292(7) Uani 1 1 d . B .
N6 N 0.7614(2) 0.5000 0.9814(3) 0.0355(10) Uani 1 2 d S . .
C99 C 0.7458(2) 0.5000 1.0725(3) 0.0316(10) Uani 1 2 d S . .
C98 C 0.7695(2) 0.5787(2) 0.9309(3) 0.0505(11) Uani 1 1 d . . .
H98A H 0.7307 0.6101 0.9256 0.076 Uiso 1 1 calc R B .
H98B H 0.7817 0.5667 0.8665 0.076 Uiso 1 1 calc R . .
H98C H 0.8014 0.6123 0.9666 0.076 Uiso 1 1 calc R . .
O1S O 0.9186(4) 0.6511(6) 1.2895(8) 0.101(3) Uani 0.50 1 d PDU C -1
C1S C 0.8974(6) 0.5115(13) 1.3374(12) 0.123(5) Uani 0.50 1 d PDU C -1
H1S1 H 0.8604 0.5116 1.3722 0.184 Uiso 0.50 1 calc PR C -1
H1S2 H 0.9253 0.4670 1.3630 0.184 Uiso 0.50 1 calc PR C -1
H1S3 H 0.8859 0.5012 1.2690 0.184 Uiso 1 2 calc SR C -1
C2S C 0.9296(5) 0.5970(8) 1.3497(11) 0.088(3) Uani 0.50 1 d PDU C -1
C3S C 0.9730(6) 0.6057(7) 1.4369(9) 0.089(3) Uani 0.50 1 d PDU C -1
H3S1 H 1.0107 0.5743 1.4281 0.134 Uiso 0.50 1 calc PR C -1
H3S2 H 0.9540 0.5833 1.4925 0.134 Uiso 0.50 1 calc PR C -1
H3S3 H 0.9829 0.6654 1.4476 0.134 Uiso 0.50 1 calc PR C -1
O1T O 0.8316(3) 0.7570(4) 1.0312(5) 0.0348(16) Uani 0.373(4) 1 d PDU D -2
C1T C 0.8979(7) 0.6739(11) 1.1391(16) 0.105(7) Uani 0.373(4) 1 d PDU D -2
H1T1 H 0.8611 0.6392 1.1429 0.158 Uiso 0.373(4) 1 calc PR D -2
H1T2 H 0.9118 0.6953 1.2031 0.158 Uiso 0.373(4) 1 calc PR D -2
H1T3 H 0.9305 0.6399 1.1146 0.158 Uiso 0.373(4) 1 calc PR D -2
C2T C 0.8825(8) 0.7484(14) 1.071(2) 0.046(3) Uani 0.373(4) 1 d PDU D -2
C3T C 0.9208(9) 0.8230(12) 1.090(2) 0.123(8) Uani 0.373(4) 1 d PDU D -2
H3T1 H 0.9131 0.8633 1.0372 0.185 Uiso 0.373(4) 1 calc PR D -2
H3T2 H 0.9643 0.8066 1.0955 0.185 Uiso 0.373(4) 1 calc PR D -2
H3T3 H 0.9109 0.8491 1.1502 0.185 Uiso 0.373(4) 1 calc PR D -2
C1P C 1.0955(17) 0.783(3) 0.948(2) 0.037(7) Uani 0.127(4) 1 d PDU D -3
H1P1 H 1.1328 0.7529 0.9331 0.056 Uiso 0.127(4) 1 calc PR D -3
H1P2 H 1.1057 0.8232 0.9998 0.056 Uiso 0.127(4) 1 calc PR D -3
H1P3 H 1.0780 0.8126 0.8905 0.056 Uiso 0.127(4) 1 calc PR D -3
C2P C 1.0531(18) 0.725(2) 0.976(3) 0.045(8) Uani 0.127(4) 1 d PDU D -3
H2P1 H 1.0723 0.6913 1.0304 0.054 Uiso 0.127(4) 1 calc PR D -3
H2P2 H 1.0411 0.6864 0.9224 0.054 Uiso 0.127(4) 1 calc PR D -3
O1P O 0.9910(13) 0.7722(16) 1.010(3) 0.061(6) Uani 0.127(4) 1 d PDU D -3
C3P C 0.9333(18) 0.711(3) 1.037(4) 0.059(8) Uani 0.127(4) 1 d PDU D -3
H3P1 H 0.9157 0.6816 0.9790 0.071 Uiso 0.127(4) 1 calc PR D -3
H3P2 H 0.9489 0.6681 1.0847 0.071 Uiso 0.127(4) 1 calc PR D -3
C4P C 0.888(3) 0.758(5) 1.075(7) 0.046(3) Uani 0.127(4) 1 d PDU D -3
H4P1 H 0.8555 0.7204 1.0945 0.069 Uiso 0.127(4) 1 calc PR D -3
H4P2 H 0.8700 0.7979 1.0269 0.069 Uiso 0.127(4) 1 calc PR D -3
H4P3 H 0.9055 0.7894 1.1316 0.069 Uiso 0.127(4) 1 calc PR D -3
C1V C 0.5689(13) 0.478(3) 1.1192(19) 0.084(9) Uani 0.25 1 d PDU E -3
H1V1 H 0.6094 0.4659 1.1523 0.126 Uiso 0.25 1 calc PR E -3
H1V2 H 0.5373 0.4475 1.1515 0.126 Uiso 0.25 1 calc PR E -3
H1V3 H 0.5608 0.5382 1.1206 0.126 Uiso 0.25 1 calc PR E -3
C2V C 0.5677(14) 0.453(2) 1.035(2) 0.119(9) Uani 0.25 1 d PDU E -3
H2V1 H 0.5750 0.3920 1.0326 0.143 Uiso 0.25 1 calc PR E -3
H2V2 H 0.6002 0.4823 1.0020 0.143 Uiso 0.25 1 calc PR E -3
O1V O 0.5084(16) 0.4733(16) 0.988(2) 0.149(11) Uani 0.25 1 d PDU E -3
C3V C 0.4863(15) 0.5293(19) 0.913(2) 0.124(9) Uani 0.25 1 d PDU E -3
H3V1 H 0.4691 0.5805 0.9403 0.148 Uiso 0.25 1 calc PR E -3
H3V2 H 0.5208 0.5465 0.8754 0.148 Uiso 0.25 1 calc PR E -3
C4V C 0.4464(13) 0.494(5) 0.8590(17) 0.069(8) Uani 0.25 1 d PDU E -3
H4V1 H 0.4328 0.5318 0.8058 0.104 Uiso 0.25 1 calc PR E -3
H4V2 H 0.4114 0.4800 0.8952 0.104 Uiso 0.25 1 calc PR E -3
H4V3 H 0.4632 0.4424 0.8334 0.104 Uiso 0.25 1 calc PR E -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Co1 O1 174.5(7) . .
N3 Co1 O1 174.5(7) . 6_565
O1 Co1 O1 9.6(15) . 6_565
N3 Co1 N2 87.58(10) . .
O1 Co1 N2 94.2(6) . .
O1 Co1 N2 87.0(6) 6_565 .
N3 Co1 N2 87.58(10) . 6_565
O1 Co1 N2 87.0(6) . 6_565
O1 Co1 N2 94.2(6) 6_565 6_565
N2 Co1 N2 97.52(15) . 6_565
N3 Co1 N1 88.38(10) . 6_565
O1 Co1 N1 89.7(6) . 6_565
O1 Co1 N1 97.0(6) 6_565 6_565
N2 Co1 N1 175.84(10) . 6_565
N2 Co1 N1 81.33(11) 6_565 6_565
N3 Co1 N1 88.38(10) . .
O1 Co1 N1 97.0(6) . .
O1 Co1 N1 89.7(6) 6_565 .
N2 Co1 N1 81.33(11) . .
N2 Co1 N1 175.84(10) 6_565 .
N1 Co1 N1 99.53(15) 6_565 .
O5 S2 O4 114.4(9) . .
O5 S2 O6 119.1(10) . .
O4 S2 O6 111.4(8) . .
O5 S2 C200 103.4(7) . .
O4 S2 C200 102.6(6) . .
O6 S2 C200 103.5(6) . .
F6 C200 F5 105.9(12) . .
F6 C200 F4 106.2(16) . .
F5 C200 F4 111.4(10) . .
F6 C200 S2 111.7(7) . .
F5 C200 S2 110.0(9) . .
F4 C200 S2 111.5(7) . .
O3 S1 O1 114.3(10) . .
O3 S1 O2 116.8(10) . .
O1 S1 O2 113.4(7) . .
O3 S1 C300 105.5(4) . .
O1 S1 C300 100.9(7) . .
O2 S1 C300 103.5(8) . .
S1 O1 Co1 146.7(14) . .
F3 C300 F1 109.1(7) . .
F3 C300 F2 108.0(7) . .
F1 C300 F2 107.8(15) . .
F3 C300 S1 110.0(6) . .
F1 C300 S1 110.8(10) . .
F2 C300 S1 111.1(6) . .
C20 N3 C20 118.3(4) 6_565 .
C20 N3 Co1 120.75(19) 6_565 .
C20 N3 Co1 120.75(19) . .
C15 N1 C14 118.8(3) . .
C15 N1 Co1 122.1(2) . .
C14 N1 Co1 119.1(2) . .
C9 N2 C23 118.7(3) . .
C9 N2 Co1 122.0(2) . .
C23 N2 Co1 119.0(2) . .
N2 C9 C11 123.5(3) . .
C13 C11 C9 117.9(3) . .
C11 C13 C21 119.6(3) . .
N1 C14 C24 120.3(3) . .
N1 C14 C29 117.6(3) . .
C24 C14 C29 122.0(3) . .
N1 C15 C19 123.2(3) . .
C19 C16 C24 119.6(4) . .
C20 C17 C99 120.5(3) . .
C16 C19 C15 117.9(4) . .
N3 C20 C17 122.3(3) . .
N3 C20 C29 117.2(3) . .
C17 C20 C29 120.5(3) . .
C13 C21 C23 119.9(3) . .
N2 C23 C21 120.4(3) . .
N2 C23 C29 117.6(3) . .
C21 C23 C29 122.0(3) . .
C16 C24 C14 120.1(3) . .
C25 C29 C23 108.6(3) . .
C25 C29 C14 109.3(3) . .
C23 C29 C14 109.3(3) . .
C25 C29 C20 109.9(3) . .
C23 C29 C20 110.0(3) . .
C14 C29 C20 109.7(3) . .
C99 N6 C98 120.7(2) . .
C99 N6 C98 120.7(2) . 6_565
C98 N6 C98 118.6(4) . 6_565
N6 C99 C17 121.9(2) . .
N6 C99 C17 121.9(2) . 6_565
C17 C99 C17 116.2(4) . 6_565
O1S C2S C3S 125.3(12) . .
O1S C2S C1S 119.3(15) . .
C3S C2S C1S 115.4(12) . .
O1T C2T C3T 118.8(17) . .
O1T C2T C1T 120.9(15) . .
C3T C2T C1T 114.8(18) . .
C1P C2P O1P 112(3) . .
C2P O1P C3P 117(2) . .
C4P C3P O1P 111(3) . .
C1V C2V O1V 108(3) . .
C3V O1V C2V 135(3) . .
C4V C3V O1V 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.065(4) .
Co1 O1 2.118(5) .
Co1 O1 2.118(5) 6_565
Co1 N2 2.126(3) .
Co1 N2 2.126(3) 6_565
Co1 N1 2.133(3) 6_565
Co1 N1 2.133(3) .
S2 O5 1.419(10) .
S2 O4 1.430(10) .
S2 O6 1.432(8) .
S2 C200 1.842(10) .
C200 F6 1.308(13) .
C200 F5 1.333(11) .
C200 F4 1.334(11) .
S1 O3 1.425(6) .
S1 O1 1.443(11) .
S1 O2 1.440(8) .
S1 C300 1.836(8) .
C300 F3 1.316(9) .
C300 F1 1.322(12) .
C300 F2 1.335(10) .
N3 C20 1.356(4) 6_565
N3 C20 1.356(4) .
N1 C15 1.343(4) .
N1 C14 1.353(4) .
N2 C9 1.348(4) .
N2 C23 1.351(4) .
C9 C11 1.381(5) .
C11 C13 1.374(6) .
C13 C21 1.386(6) .
C14 C24 1.392(5) .
C14 C29 1.545(5) .
C15 C19 1.387(5) .
C16 C19 1.375(6) .
C16 C24 1.377(6) .
C17 C20 1.374(5) .
C17 C99 1.412(4) .
C20 C29 1.554(4) .
C21 C23 1.397(5) .
C23 C29 1.545(5) .
C25 C29 1.543(4) .
N6 C99 1.347(6) .
N6 C98 1.453(4) .
N6 C98 1.453(4) 6_565
C99 C17 1.412(4) 6_565
O1S C2S 1.212(15) .
C1S C2S 1.53(2) .
C2S C3S 1.482(18) .
O1T C2T 1.205(19) .
C1T C2T 1.54(2) .
C2T C3T 1.46(2) .
C1P C2P 1.38(4) .
C2P O1P 1.65(3) .
O1P C3P 1.66(3) .
C3P C4P 1.39(4) .
C1V C2V 1.24(3) .
C2V O1V 1.43(3) .
O1V C3V 1.43(3) .
C3V C4V 1.23(3) .
