#------------------------------------------------------------------------------
#$Date: 2020-12-06 10:33:52 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241654.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_7241654
loop_
_publ_author_name
'Yusuf, Tunde L.'
'Quadri, Taiwo W.'
'Tolufashe, Gideon F.'
'Olasunkanmi, Lukman O.'
'Ebenso, Eno E.'
'van Zyl, Werner E.'
_publ_section_title
;
 Synthesis and structures of divalent Co, Ni, Zn and Cd complexes of mixed
 dichalcogen and dipnictogen ligands with corrosion inhibition properties:
 experimental and computational studies
;
_journal_issue                   69
_journal_name_full               'RSC Advances'
_journal_page_first              41967
_journal_page_last               41982
_journal_paper_doi               10.1039/D0RA07770D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C32 H36 Co N2 O4 P2 S4'
_chemical_formula_sum            'C32 H36 Co N2 O4 P2 S4'
_chemical_formula_weight         761.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.5350(10)
_cell_angle_beta                 97.5390(10)
_cell_angle_gamma                109.8070(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8831(2)
_cell_length_b                   12.4185(2)
_cell_length_c                   14.1718(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.36
_cell_volume                     1781.23(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20669
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         1.748
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0597 before and 0.0304 after correction. The Ratio of minimum to maximum transmission is 0.9131. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+0.9172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6625
_reflns_number_total             7650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra07770d2.cif
_cod_data_source_block           1b
_cod_database_code               7241654
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S3AA, Co0A
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 0.1
 Co0A, S3AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Ternary CH refined with riding coordinates:
 C5BA(H5BA), C(H)
3.b Aromatic/amide H refined with riding coordinates:
 C7AA(H7AA), C0BA(H0BA), C1BA(H1BA), C3BA(H3BA), C4BA(H4BA), C6BA(H6BA),
 C7BA(H7BA), C8BA(H8BA), C9BA(H9BA), C1CA(H1CA), C2CA(H2CA), C4CA(H4CA),
 C5CA(H5CA), C6CA(H6CA), C0AA(H0AA), C1AA(H1AA)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C8CA(H8CA,H8CB,H8CC), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co0A Co 0.86018(2) 0.61891(2) 0.31917(2) 0.02010(6) Uani 1 1 d . U . . .
S5AA S 0.79600(4) 0.40332(4) 0.33394(3) 0.02331(9) Uani 1 1 d . . . . .
P0AA P 0.79804(4) 0.39542(4) 0.19353(3) 0.02181(9) Uani 1 1 d . . . . .
S1AA S 1.09522(4) 0.65466(4) 0.37433(3) 0.02541(10) Uani 1 1 d . . . . .
P2AA P 1.12928(4) 0.81281(4) 0.33141(3) 0.02241(9) Uani 1 1 d . . . . .
S3AA S 0.84796(4) 0.55250(4) 0.14794(3) 0.02568(9) Uani 1 1 d . U . . .
S0AA S 0.95642(4) 0.82906(4) 0.28397(3) 0.02698(10) Uani 1 1 d . . . . .
O6AA O 0.65958(11) 0.31108(10) 0.13801(9) 0.0270(3) Uani 1 1 d . . . . .
N1AA N 0.66681(13) 0.63199(12) 0.29560(10) 0.0222(3) Uani 1 1 d . . . . .
N2AA N 0.81461(13) 0.63062(12) 0.46115(10) 0.0218(3) Uani 1 1 d . . . . .
O2AA O 1.21728(12) 0.91036(11) 0.41193(9) 0.0306(3) Uani 1 1 d . . . . .
O O 1.12903(13) 0.13380(12) 0.07729(10) 0.0368(3) Uani 1 1 d . . . . .
C3AA C 1.24339(16) 0.84217(14) 0.24616(12) 0.0231(3) Uani 1 1 d . . . . .
C4AA C 0.69347(15) 0.63805(13) 0.46547(12) 0.0209(3) Uani 1 1 d . . . . .
O4AA O 1.50515(13) 0.88294(13) 0.05102(10) 0.0444(4) Uani 1 1 d . . . . .
C5AA C 0.64382(16) 0.64266(14) 0.55153(12) 0.0252(4) Uani 1 1 d . . . . .
C6AA C 0.61470(15) 0.63956(13) 0.37673(12) 0.0211(3) Uani 1 1 d . . . . .
C7AA C 1.20475(16) 0.78456(14) 0.15526(12) 0.0252(4) Uani 1 1 d . . . . .
H7AA H 1.116550 0.733541 0.137364 0.030 Uiso 1 1 calc R . . . .
C8AA C 0.48786(16) 0.64608(14) 0.37584(13) 0.0263(4) Uani 1 1 d . . . . .
C9AA C 0.90104(16) 0.31838(14) 0.15919(12) 0.0226(3) Uani 1 1 d . . . . .
C0BA C 0.72375(18) 0.63617(16) 0.63597(13) 0.0309(4) Uani 1 1 d . . . . .
H0BA H 0.694435 0.639042 0.695932 0.037 Uiso 1 1 calc R . . . .
C1BA C 0.41287(18) 0.64207(16) 0.28652(14) 0.0320(4) Uani 1 1 d . . . . .
H1BA H 0.326065 0.644574 0.282497 0.038 Uiso 1 1 calc R . . . .
C2BA C 1.05113(16) 0.19017(16) 0.10728(13) 0.0272(4) Uani 1 1 d . . . . .
C3BA C 0.46587(18) 0.63451(17) 0.20524(14) 0.0327(4) Uani 1 1 d . . . . .
H3BA H 0.416181 0.631557 0.144274 0.039 Uiso 1 1 calc R . . . .
C4BA C 1.06952(18) 0.29731(17) 0.07335(14) 0.0334(4) Uani 1 1 d . . . . .
H4BA H 1.133570 0.327041 0.032382 0.040 Uiso 1 1 calc R . . . .
C5BA C 0.53713(17) 0.32687(16) 0.15432(13) 0.0293(4) Uani 1 1 d . . . . .
H5BA H 0.557218 0.390729 0.204827 0.035 Uiso 1 1 calc R . . . .
C6BA C 1.46255(18) 0.93359(16) 0.20688(13) 0.0330(4) Uani 1 1 d . . . . .
H6BA H 1.550601 0.985079 0.224388 0.040 Uiso 1 1 calc R . . . .
C7BA C 0.59374(17) 0.63119(15) 0.21288(13) 0.0279(4) Uani 1 1 d . . . . .
H7BA H 0.630187 0.628205 0.155928 0.033 Uiso 1 1 calc R . . . .
C8BA C 1.29344(17) 0.80108(15) 0.09134(13) 0.0280(4) Uani 1 1 d . . . . .
H8BA H 1.266235 0.762221 0.029440 0.034 Uiso 1 1 calc R . . . .
C9BA C 0.88656(17) 0.62382(15) 0.54222(12) 0.0268(4) Uani 1 1 d . . . . .
H9BA H 0.970679 0.617390 0.539979 0.032 Uiso 1 1 calc R . . . .
C1CA C 1.37251(17) 0.91673(15) 0.27073(13) 0.0302(4) Uani 1 1 d . . . . .
H1CA H 1.399676 0.956821 0.332154 0.036 Uiso 1 1 calc R . . . .
C2CA C 0.88446(17) 0.21114(15) 0.19264(13) 0.0284(4) Uani 1 1 d . . . . .
H2CA H 0.820333 0.181207 0.233512 0.034 Uiso 1 1 calc R . . . .
C3CA C 1.42331(17) 0.87510(16) 0.11792(13) 0.0299(4) Uani 1 1 d . . . . .
C4CA C 0.84383(18) 0.62572(16) 0.63137(13) 0.0318(4) Uani 1 1 d . . . . .
H4CA H 0.897910 0.619789 0.687903 0.038 Uiso 1 1 calc R . . . .
C5CA C 0.99508(17) 0.36112(16) 0.09885(13) 0.0293(4) Uani 1 1 d . . . . .
H5CA H 1.008030 0.434400 0.075171 0.035 Uiso 1 1 calc R . . . .
C C 1.1688(2) 0.94003(17) 0.49595(14) 0.0392(5) Uani 1 1 d . . . . .
H H 1.074015 0.891406 0.494516 0.047 Uiso 1 1 calc R . . . .
C6CA C 0.95877(17) 0.14648(15) 0.16813(13) 0.0280(4) Uani 1 1 d . . . . .
H6CA H 0.946829 0.073655 0.192458 0.034 Uiso 1 1 calc R . . . .
C1 C 1.1160(2) 0.02533(17) 0.11477(17) 0.0418(5) Uani 1 1 d . . . . .
H1A H 1.176768 -0.006513 0.089003 0.063 Uiso 1 1 calc GR . . . .
H1B H 1.025055 -0.027491 0.096473 0.063 Uiso 1 1 calc GR . . . .
H1C H 1.137177 0.035669 0.184536 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.4527(2) 0.21622(17) 0.18920(16) 0.0400(5) Uani 1 1 d . . . . .
H2A H 0.439694 0.152417 0.142310 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.366816 0.221333 0.197535 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.496741 0.203032 0.250391 0.060 Uiso 1 1 calc GR . . . .
C8CA C 0.4756(2) 0.3579(2) 0.06271(16) 0.0448(5) Uani 1 1 d . . . . .
H8CA H 0.537224 0.428297 0.042634 0.067 Uiso 1 1 calc GR . . . .
H8CB H 0.393846 0.370431 0.072554 0.067 Uiso 1 1 calc GR . . . .
H8CC H 0.455630 0.295343 0.013178 0.067 Uiso 1 1 calc GR . . . .
C3 C 1.6406(2) 0.9540(2) 0.07841(17) 0.0622(8) Uani 1 1 d . . . . .
H3A H 1.690967 0.948876 0.027066 0.093 Uiso 1 1 calc GR . . . .
H3B H 1.677116 0.928024 0.136716 0.093 Uiso 1 1 calc GR . . . .
H3C H 1.646266 1.033823 0.090185 0.093 Uiso 1 1 calc GR . . . .
C4 C 1.1818(3) 1.0634(2) 0.4926(2) 0.0615(7) Uani 1 1 d . . . . .
H4A H 1.274823 1.110268 0.493763 0.092 Uiso 1 1 calc GR . . . .
H4B H 1.149213 1.087246 0.547894 0.092 Uiso 1 1 calc GR . . . .
H4C H 1.129809 1.073542 0.433761 0.092 Uiso 1 1 calc GR . . . .
C5 C 1.2514(4) 0.9186(3) 0.58166(18) 0.0803(10) Uani 1 1 d . . . . .
H5A H 1.240723 0.836959 0.580039 0.120 Uiso 1 1 calc GR . . . .
H5B H 1.223079 0.940532 0.639836 0.120 Uiso 1 1 calc GR . . . .
H5C H 1.344449 0.964349 0.581133 0.120 Uiso 1 1 calc GR . . . .
C0AA C 0.44082(17) 0.65283(16) 0.46485(14) 0.0312(4) Uani 1 1 d . . . . .
H0AA H 0.356105 0.658803 0.465037 0.037 Uiso 1 1 calc R . . . .
C1AA C 0.51514(18) 0.65081(16) 0.54845(14) 0.0311(4) Uani 1 1 d . . . . .
H1AA H 0.481428 0.654887 0.606461 0.037 Uiso 1 1 calc R . . . .
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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S5AA Co0A S0AA 168.714(16) . . ?
S1AA Co0A S5AA 93.029(15) . . ?
S1AA Co0A S3AA 99.264(16) . . ?
S1AA Co0A S0AA 80.456(15) . . ?
S3AA Co0A S5AA 80.218(15) . . ?
S3AA Co0A S0AA 91.675(16) . . ?
N1AA Co0A S5AA 99.49(4) . . ?
N1AA Co0A S1AA 163.70(4) . . ?
N1AA Co0A S3AA 93.15(4) . . ?
N1AA Co0A S0AA 88.71(4) . . ?
N2AA Co0A S5AA 86.81(4) . . ?
N2AA Co0A S1AA 93.63(4) . . ?
N2AA Co0A S3AA 162.12(4) . . ?
N2AA Co0A S0AA 102.70(4) . . ?
N2AA Co0A N1AA 76.81(5) . . ?
P0AA S5AA Co0A 84.382(19) . . ?
S3AA P0AA S5AA 109.99(3) . . ?
O6AA P0AA S5AA 111.01(5) . . ?
O6AA P0AA S3AA 112.39(5) . . ?
O6AA P0AA C9AA 98.15(7) . . ?
C9AA P0AA S5AA 112.46(6) . . ?
C9AA P0AA S3AA 112.43(6) . . ?
P2AA S1AA Co0A 86.72(2) . . ?
S0AA P2AA S1AA 108.39(3) . . ?
O2AA P2AA S1AA 112.74(6) . . ?
O2AA P2AA S0AA 112.92(5) . . ?
O2AA P2AA C3AA 97.64(7) . . ?
C3AA P2AA S1AA 110.60(6) . . ?
C3AA P2AA S0AA 114.34(6) . . ?
P0AA S3AA Co0A 85.40(2) . . ?
P2AA S0AA Co0A 84.324(19) . . ?
C5BA O6AA P0AA 120.02(10) . . ?
C6AA N1AA Co0A 114.46(11) . . ?
C7BA N1AA Co0A 127.84(11) . . ?
C7BA N1AA C6AA 117.69(14) . . ?
C4AA N2AA Co0A 114.62(11) . . ?
C9BA N2AA Co0A 127.38(11) . . ?
C9BA N2AA C4AA 117.84(14) . . ?
C O2AA P2AA 123.49(11) . . ?
C2BA O C1 116.66(14) . . ?
C7AA C3AA P2AA 120.01(12) . . ?
C1CA C3AA P2AA 121.10(13) . . ?
C1CA C3AA C7AA 118.79(15) . . ?
N2AA C4AA C5AA 123.19(15) . . ?
N2AA C4AA C6AA 116.94(14) . . ?
C5AA C4AA C6AA 119.86(15) . . ?
C3CA O4AA C3 116.53(15) . . ?
C4AA C5AA C0BA 117.11(15) . . ?
C4AA C5AA C1AA 118.90(16) . . ?
C0BA C5AA C1AA 123.97(16) . . ?
N1AA C6AA C4AA 117.16(14) . . ?
N1AA C6AA C8AA 122.85(16) . . ?
C8AA C6AA C4AA 119.97(15) . . ?
C8BA C7AA C3AA 120.60(15) . . ?
C6AA C8AA C0AA 118.91(16) . . ?
C1BA C8AA C6AA 117.41(16) . . ?
C1BA C8AA C0AA 123.65(16) . . ?
C2CA C9AA P0AA 118.71(12) . . ?
C2CA C9AA C5CA 118.51(16) . . ?
C5CA C9AA P0AA 122.77(13) . . ?
C4CA C0BA C5AA 119.65(16) . . ?
C3BA C1BA C8AA 119.42(16) . . ?
O C2BA C4BA 115.68(15) . . ?
O C2BA C6CA 124.03(16) . . ?
C4BA C2BA C6CA 120.29(16) . . ?
C1BA C3BA C7BA 119.30(17) . . ?
C5CA C4BA C2BA 120.30(16) . . ?
O6AA C5BA C2 106.65(15) . . ?
O6AA C5BA C8CA 108.21(15) . . ?
C8CA C5BA C2 113.79(17) . . ?
C3CA C6BA C1CA 119.52(16) . . ?
N1AA C7BA C3BA 123.29(16) . . ?
C7AA C8BA C3CA 119.72(16) . . ?
N2AA C9BA C4CA 122.82(16) . . ?
C3AA C1CA C6BA 120.97(16) . . ?
C6CA C2CA C9AA 121.85(16) . . ?
O4AA C3CA C6BA 124.11(16) . . ?
O4AA C3CA C8BA 115.51(16) . . ?
C6BA C3CA C8BA 120.38(16) . . ?
C0BA C4CA C9BA 119.34(17) . . ?
C4BA C5CA C9AA 120.30(17) . . ?
O2AA C C4 106.49(17) . . ?
O2AA C C5 107.5(2) . . ?
C4 C C5 112.6(2) . . ?
C2CA C6CA C2BA 118.74(16) . . ?
C1AA C0AA C8AA 120.96(16) . . ?
C0AA C1AA C5AA 121.39(16) . . ?
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
Co0A S5AA 2.5496(5) . ?
Co0A S1AA 2.4574(5) . ?
Co0A S3AA 2.5140(5) . ?
Co0A S0AA 2.5517(5) . ?
Co0A N1AA 2.1487(13) . ?
Co0A N2AA 2.1473(14) . ?
S5AA P0AA 1.9930(6) . ?
P0AA S3AA 1.9898(6) . ?
P0AA O6AA 1.6006(12) . ?
P0AA C9AA 1.8038(17) . ?
S1AA P2AA 1.9986(6) . ?
P2AA S0AA 1.9911(6) . ?
P2AA O2AA 1.5937(12) . ?
P2AA C3AA 1.8014(16) . ?
O6AA C5BA 1.457(2) . ?
N1AA C6AA 1.362(2) . ?
N1AA C7BA 1.325(2) . ?
N2AA C4AA 1.362(2) . ?
N2AA C9BA 1.324(2) . ?
O2AA C 1.451(2) . ?
O C2BA 1.368(2) . ?
O C1 1.430(2) . ?
C3AA C7AA 1.397(2) . ?
C3AA C1CA 1.388(2) . ?
C4AA C5AA 1.405(2) . ?
C4AA C6AA 1.430(2) . ?
O4AA C3CA 1.367(2) . ?
O4AA C3 1.432(2) . ?
C5AA C0BA 1.405(3) . ?
C5AA C1AA 1.433(2) . ?
C6AA C8AA 1.408(2) . ?
C7AA C8BA 1.378(2) . ?
C8AA C1BA 1.403(3) . ?
C8AA C0AA 1.433(2) . ?
C9AA C2CA 1.387(2) . ?
C9AA C5CA 1.395(2) . ?
C0BA C4CA 1.366(3) . ?
C1BA C3BA 1.369(3) . ?
C2BA C4BA 1.386(3) . ?
C2BA C6CA 1.390(2) . ?
C3BA C7BA 1.396(2) . ?
C4BA C5CA 1.382(3) . ?
C5BA C2 1.509(3) . ?
C5BA C8CA 1.502(3) . ?
C6BA C1CA 1.388(2) . ?
C6BA C3CA 1.378(3) . ?
C8BA C3CA 1.395(2) . ?
C9BA C4CA 1.405(2) . ?
C2CA C6CA 1.385(2) . ?
C C4 1.492(3) . ?
C C5 1.499(4) . ?
C0AA C1AA 1.350(3) . ?
