#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/19/7151924.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_7151924
loop_
_publ_author_name
'Sugizaki, Kaori'
'Ikeda, Shuji'
'Yanagisawa, Hiroyuki'
'Okamoto, Akimitsu'
_publ_section_title
;
 Facile synthesis of hydroxymethylcytosine-containing oligonucleotides
 and their reactivity upon osmium oxidation.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4176
_journal_page_last               4181
_journal_paper_doi               10.1039/c1ob05247k
_journal_volume                  9
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C20 H22 N4 O10 Os, 1.5(H2 O), 0.25(C2 H6 O)'
_chemical_formula_sum            'C20.5 H26.5 N4 O11.75 Os'
_chemical_formula_weight         707.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 105.7039(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6624(3)
_cell_length_b                   6.65490(10)
_cell_length_c                   19.1657(4)
_cell_measurement_reflns_used    64208
_cell_measurement_temperature    90
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      1.10
_cell_volume                     2291.46(7)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64176
_diffrn_reflns_theta_full        31.02
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         1.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.641
_exptl_absorpt_correction_T_max  0.72064
_exptl_absorpt_correction_T_min  0.68854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   mulabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         14565
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+2.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                13267
_reflns_number_total             14565
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ob05247k.txt
_cod_data_source_block           Os-complex
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20.50 H26.50 N4 O11.75 Os'
_cod_database_code               7151924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Os1A Os 0.917983(6) 0.245756(16) 0.778464(6) 0.01886(3) Uani 1 1 d . . .
O1A O 0.98998(11) 0.2688(4) 0.71945(12) 0.0252(6) Uani 1 1 d . . .
O2A O 1.00797(11) 0.2703(4) 0.85985(11) 0.0258(6) Uani 1 1 d . . .
O3A O 1.11255(15) -0.0341(4) 0.88725(15) 0.0353(7) Uani 1 1 d . . .
O4A O 1.19882(12) 0.1519(4) 0.69829(12) 0.0242(6) Uani 1 1 d . . .
O5A O 1.19966(13) 0.4332(4) 0.89593(14) 0.0295(6) Uani 1 1 d . . .
H5A H 1.2076 0.5130 0.8649 0.044 Uiso 1 1 calc R . .
O6A O 1.09356(13) 0.6869(4) 0.67970(11) 0.0279(6) Uani 1 1 d . . .
O7A O 1.09333(13) 0.6845(4) 0.51917(12) 0.0313(6) Uani 1 1 d . . .
H7A H 1.1020 0.5918 0.4928 0.047 Uiso 1 1 calc R . .
O8A O 0.90603(15) 0.8582(4) 0.57262(15) 0.0382(7) Uani 1 1 d . . .
H8A H 0.8860 0.7664 0.5439 0.057 Uiso 1 1 calc R . .
O9A O 0.89897(13) 0.5054(4) 0.77410(14) 0.0246(6) Uani 1 1 d . . .
O10A O 0.91259(14) -0.0147(4) 0.77781(14) 0.0293(7) Uani 1 1 d . . .
N1A N 1.11439(14) 0.3589(4) 0.72785(15) 0.0207(6) Uani 1 1 d . . .
N2A N 1.15100(15) 0.0573(4) 0.79069(15) 0.0231(7) Uani 1 1 d . . .
H2A H 1.1738 -0.0591 0.7926 0.028 Uiso 1 1 calc R . .
N3A N 0.83921(12) 0.2336(4) 0.83895(13) 0.0175(5) Uani 1 1 d . . .
N4A N 0.81480(12) 0.2280(4) 0.69711(13) 0.0208(6) Uani 1 1 d . . .
C1A C 1.05310(16) 0.3756(5) 0.76090(18) 0.0217(7) Uani 1 1 d . . .
H1A H 1.0395 0.5206 0.7620 0.026 Uiso 1 1 calc R . .
C2A C 1.07432(16) 0.2957(5) 0.83818(17) 0.0219(7) Uani 1 1 d . . .
C3A C 1.11297(18) 0.0919(5) 0.84217(18) 0.0243(8) Uani 1 1 d . . .
C4A C 1.15651(15) 0.1888(6) 0.73645(15) 0.0208(7) Uani 1 1 d . . .
C5A C 1.12289(18) 0.4381(6) 0.89366(19) 0.0248(8) Uani 1 1 d . . .
H5A1 H 1.1042 0.5769 0.8825 0.030 Uiso 1 1 calc R . .
H5A2 H 1.1177 0.4036 0.9423 0.030 Uiso 1 1 calc R . .
C6A C 1.11478(17) 0.4886(5) 0.66592(18) 0.0210(7) Uani 1 1 d . . .
H6A H 1.1662 0.4918 0.6595 0.025 Uiso 1 1 calc R . .
C7A C 1.0607(2) 0.4221(5) 0.5957(2) 0.0274(8) Uani 1 1 d . . .
H7A1 H 1.0849 0.3296 0.5686 0.033 Uiso 1 1 calc R . .
H7A2 H 1.0168 0.3546 0.6048 0.033 Uiso 1 1 calc R . .
C8A C 1.03890(19) 0.6171(6) 0.55509(18) 0.0263(8) Uani 1 1 d . . .
H8A1 H 0.9884 0.6067 0.5201 0.032 Uiso 1 1 calc R . .
C9A C 1.03825(18) 0.7619(6) 0.61668(18) 0.0294(8) Uani 1 1 d . . .
H9A H 1.0529 0.8992 0.6043 0.035 Uiso 1 1 calc R . .
C10A C 0.9625(2) 0.7722(7) 0.63300(19) 0.0364(9) Uani 1 1 d . . .
H10A H 0.9472 0.6353 0.6431 0.044 Uiso 1 1 calc R . .
H10B H 0.9669 0.8551 0.6769 0.044 Uiso 1 1 calc R . .
C11A C 0.76659(14) 0.2250(5) 0.80045(16) 0.0183(6) Uani 1 1 d . . .
C12A C 0.71116(15) 0.2244(5) 0.83680(16) 0.0220(7) Uani 1 1 d . . .
H12A H 0.6602 0.2156 0.8104 0.026 Uiso 1 1 calc R . .
C13A C 0.73110(16) 0.2368(5) 0.91153(16) 0.0231(7) Uani 1 1 d . . .
H13A H 0.6938 0.2400 0.9368 0.028 Uiso 1 1 calc R . .
C14A C 0.80561(16) 0.2446(6) 0.94954(17) 0.0245(7) Uani 1 1 d . . .
H14A H 0.8200 0.2518 1.0010 0.029 Uiso 1 1 calc R . .
C15A C 0.85843(16) 0.2416(5) 0.91151(16) 0.0226(7) Uani 1 1 d . . .
H15A H 0.9096 0.2454 0.9373 0.027 Uiso 1 1 calc R . .
C16A C 0.75267(15) 0.2223(5) 0.72130(16) 0.0191(6) Uani 1 1 d . . .
C17A C 0.68266(16) 0.2117(5) 0.67254(17) 0.0226(7) Uani 1 1 d . . .
H17A H 0.6393 0.2051 0.6894 0.027 Uiso 1 1 calc R . .
C18A C 0.67685(17) 0.2111(6) 0.59821(17) 0.0265(8) Uani 1 1 d . . .
H18A H 0.6292 0.2060 0.5642 0.032 Uiso 1 1 calc R . .
C19A C 0.74043(18) 0.2179(6) 0.57433(18) 0.0280(8) Uani 1 1 d . . .
H19A H 0.7371 0.2168 0.5240 0.034 Uiso 1 1 calc R . .
C20A C 0.80928(16) 0.2264(6) 0.62550(16) 0.0254(7) Uani 1 1 d . . .
H20A H 0.8533 0.2311 0.6097 0.031 Uiso 1 1 calc R . .
Os1B Os 0.543843(6) 0.701112(17) 0.735523(6) 0.01770(3) Uani 1 1 d . . .
O1B O 0.47012(10) 0.6822(4) 0.79294(11) 0.0208(5) Uani 1 1 d . . .
O2B O 0.45266(11) 0.6464(4) 0.65428(12) 0.0210(5) Uani 1 1 d . A .
O3B O 0.33175(15) 0.9051(4) 0.61750(16) 0.0387(7) Uani 1 1 d . . .
O4B O 0.25066(11) 0.7072(4) 0.80831(11) 0.0242(5) Uani 1 1 d . . .
C5B C 0.34863(8) 0.4271(6) 0.63332(10) 0.0373(11) Uani 0.582(4) 1 d PD A 1
H5B1 H 0.3603 0.4324 0.5859 0.045 Uiso 0.582(4) 1 calc PR A 1
H5B2 H 0.3708 0.3017 0.6577 0.045 Uiso 0.582(4) 1 calc PR A 1
O5B O 0.27067(9) 0.4122(6) 0.6198(3) 0.0372(10) Uani 0.582(4) 1 d PD A 1
H5B H 0.2598 0.3032 0.6366 0.056 Uiso 0.582(4) 1 calc PR A 1
C5C C 0.34863(8) 0.4271(6) 0.63332(10) 0.0373(11) Uani 0.418(4) 1 d PD A 2
H5C1 H 0.3853 0.3173 0.6370 0.045 Uiso 0.418(4) 1 calc PR A 2
H5C2 H 0.3093 0.3773 0.6547 0.045 Uiso 0.418(4) 1 calc PR A 2
O5C O 0.3160(3) 0.4675(7) 0.55929(11) 0.0372(10) Uani 0.418(4) 1 d PD A 2
H5C H 0.3052 0.5901 0.5539 0.056 Uiso 0.418(4) 1 calc PR A 2
O6B O 0.43595(13) 0.4489(4) 0.90399(14) 0.0268(6) Uani 1 1 d . . .
O7B O 0.43399(15) -0.0863(4) 0.89343(14) 0.0299(6) Uani 1 1 d . . .
H7B H 0.4485 -0.1659 0.8661 0.045 Uiso 1 1 calc R . .
O8B O 0.59644(14) 0.4022(4) 0.97666(14) 0.0313(7) Uani 1 1 d . . .
H8B H 0.5832 0.3918 1.0150 0.047 Uiso 1 1 calc R . .
O9B O 0.54046(13) 0.9644(4) 0.72934(14) 0.0265(6) Uani 1 1 d . . .
O10B O 0.56632(13) 0.4450(4) 0.74596(13) 0.0218(6) Uani 1 1 d . . .
N1B N 0.35400(15) 0.5464(5) 0.79386(16) 0.0244(7) Uani 1 1 d . . .
N2B N 0.29571(14) 0.8045(4) 0.71538(15) 0.0235(7) Uani 1 1 d . . .
H2B H 0.2633 0.9036 0.7075 0.028 Uiso 1 1 calc R . .
N3B N 0.62692(13) 0.7162(5) 0.67901(14) 0.0214(6) Uani 1 1 d . . .
N4B N 0.64326(14) 0.7364(4) 0.81907(14) 0.0225(6) Uani 1 1 d . . .
C1B C 0.41313(17) 0.5456(5) 0.75758(19) 0.0210(7) Uani 1 1 d . A .
H1B H 0.4350 0.4076 0.7617 0.025 Uiso 1 1 calc R . .
C2B C 0.38692(14) 0.6003(5) 0.67787(15) 0.0229(8) Uani 1 1 d D . .
C3B C 0.33762(18) 0.7866(6) 0.66716(18) 0.0262(8) Uani 1 1 d . A .
C4B C 0.29828(15) 0.6849(5) 0.77528(16) 0.0212(7) Uani 1 1 d . . .
C6B C 0.36203(18) 0.4230(6) 0.85877(19) 0.0257(8) Uani 1 1 d . . .
H6B H 0.3259 0.4707 0.8853 0.031 Uiso 1 1 calc R . .
C7B C 0.35079(17) 0.1986(6) 0.84416(19) 0.0300(8) Uani 1 1 d . . .
H7B1 H 0.3253 0.1730 0.7925 0.036 Uiso 1 1 calc R . .
H7B2 H 0.3210 0.1388 0.8745 0.036 Uiso 1 1 calc R . .
C8B C 0.42982(19) 0.1126(5) 0.86433(18) 0.0242(8) Uani 1 1 d . . .
H8B1 H 0.4507 0.1159 0.8215 0.029 Uiso 1 1 calc R . .
C9B C 0.47171(15) 0.2572(5) 0.92214(17) 0.0217(7) Uani 1 1 d . . .
H9B H 0.4673 0.2129 0.9707 0.026 Uiso 1 1 calc R . .
C10B C 0.55303(17) 0.2740(6) 0.92371(17) 0.0258(8) Uani 1 1 d . . .
H10C H 0.5753 0.1379 0.9312 0.031 Uiso 1 1 calc R . .
H10D H 0.5560 0.3212 0.8756 0.031 Uiso 1 1 calc R . .
C11B C 0.69801(16) 0.7281(5) 0.72036(17) 0.0225(7) Uani 1 1 d . . .
C12B C 0.75713(17) 0.7317(6) 0.6890(2) 0.0288(8) Uani 1 1 d . . .
H12B H 0.8069 0.7422 0.7185 0.035 Uiso 1 1 calc R . .
C13B C 0.74268(16) 0.7199(6) 0.6153(2) 0.0351(9) Uani 1 1 d . . .
H13B H 0.7826 0.7220 0.5933 0.042 Uiso 1 1 calc R . .
C14B C 0.67011(18) 0.7051(6) 0.57264(18) 0.0311(8) Uani 1 1 d . . .
H14B H 0.6594 0.6937 0.5214 0.037 Uiso 1 1 calc R . .
C15B C 0.61335(17) 0.7072(6) 0.60677(17) 0.0256(7) Uani 1 1 d . . .
H15B H 0.5632 0.7021 0.5780 0.031 Uiso 1 1 calc R . .
C16B C 0.70741(17) 0.7345(5) 0.79903(18) 0.0243(7) Uani 1 1 d . . .
C17B C 0.77594(18) 0.7346(6) 0.8494(2) 0.0325(9) Uani 1 1 d . . .
H17B H 0.8205 0.7329 0.8346 0.039 Uiso 1 1 calc R . .
C18B C 0.7782(2) 0.7374(6) 0.9225(2) 0.0391(10) Uani 1 1 d . . .
H18B H 0.8248 0.7367 0.9583 0.047 Uiso 1 1 calc R . .
C19B C 0.7133(2) 0.7413(6) 0.9430(2) 0.0375(10) Uani 1 1 d . . .
H19B H 0.7145 0.7456 0.9929 0.045 Uiso 1 1 calc R . .
C20B C 0.64606(19) 0.7391(6) 0.89028(18) 0.0294(8) Uani 1 1 d . . .
H20B H 0.6010 0.7394 0.9043 0.035 Uiso 1 1 calc R . .
O1W O 0.45666(15) 0.9478(4) 0.54472(14) 0.0351(7) Uani 1 1 d . . .
O2W1 O 0.4977(3) 0.3219(8) 0.5697(3) 0.0411(11) Uani 0.571(6) 1 d P B 3
O2W2 O 0.4642(4) 0.3682(11) 0.5556(4) 0.0411(11) Uani 0.429(6) 1 d P B 4
O3W O 0.83256(18) 0.5449(5) 0.48370(16) 0.0457(9) Uani 1 1 d . . .
O1E O 0.9766(5) 0.5234(4) 1.00568(14) 0.0368(18) Uiso 0.259(8) 1 d PD C 5
H1E H 0.9485 0.5434 1.0326 0.055 Uiso 0.259(8) 1 calc PR C 5
C1E C 0.95453(19) 0.6497(2) 0.94339(10) 0.037(2) Uani 0.259(8) 1 d PD C 5
H1E1 H 0.8996 0.6504 0.9252 0.045 Uiso 0.259(8) 1 calc PR C 5
H1E2 H 0.9751 0.5965 0.9046 0.045 Uiso 0.259(8) 1 calc PR C 5
C2E C 0.9823(4) 0.8617(3) 0.9622(4) 0.044(2) Uiso 0.259(8) 1 d PD C 5
H2E1 H 0.9654 0.9477 0.9194 0.066 Uiso 0.259(8) 1 calc PR C 5
H2E2 H 1.0368 0.8616 0.9781 0.066 Uiso 0.259(8) 1 calc PR C 5
H2E3 H 0.9627 0.9132 1.0012 0.066 Uiso 0.259(8) 1 calc PR C 5
O1F O 0.9769(4) 0.8552(3) 0.9479(3) 0.044(2) Uiso 0.241(8) 1 d PD C 6
H1F H 0.9403 0.9287 0.9478 0.066 Uiso 0.241(8) 1 calc PR C 6
C1F C 0.95453(19) 0.6497(2) 0.94339(10) 0.037(2) Uani 0.241(8) 1 d PD C 6
H1F1 H 0.9703 0.5829 0.9038 0.045 Uiso 0.241(8) 1 calc PR C 6
H1F2 H 0.8996 0.6416 0.9320 0.045 Uiso 0.241(8) 1 calc PR C 6
C2F C 0.9889(6) 0.5430(6) 1.01419(19) 0.0368(18) Uiso 0.241(8) 1 d PD C 6
H2F1 H 0.9722 0.4029 1.0106 0.055 Uiso 0.241(8) 1 calc PR C 6
H2F2 H 0.9736 0.6100 1.0534 0.055 Uiso 0.241(8) 1 calc PR C 6
H2F3 H 1.0433 0.5471 1.0245 0.055 Uiso 0.241(8) 1 calc PR C 6
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'
Os Os -1.2165 7.6030 '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
O10A Os1A O9A 165.59(11) . . ?
O10A Os1A O2A 97.13(11) . . ?
O9A Os1A O2A 94.25(11) . . ?
O10A Os1A O1A 96.90(12) . . ?
O9A Os1A O1A 93.21(12) . . ?
O2A Os1A O1A 83.16(9) . . ?
O10A Os1A N3A 85.29(12) . . ?
O9A Os1A N3A 84.38(12) . . ?
O2A Os1A N3A 98.06(9) . . ?
O1A Os1A N3A 177.37(11) . . ?
O10A Os1A N4A 84.26(11) . . ?
O9A Os1A N4A 83.63(11) . . ?
O2A Os1A N4A 174.66(10) . . ?
O1A Os1A N4A 101.82(9) . . ?
N3A Os1A N4A 76.89(9) . . ?
C1A O1A Os1A 107.90(19) . . ?
C2A O2A Os1A 113.80(18) . . ?
C5A O5A H5A 109.5 . . ?
C6A O6A C9A 109.6(2) . . ?
C8A O7A H7A 109.5 . . ?
C10A O8A H8A 109.5 . . ?
C4A N1A C1A 120.4(3) . . ?
C4A N1A C6A 117.2(3) . . ?
C1A N1A C6A 118.9(3) . . ?
C3A N2A C4A 126.0(3) . . ?
C3A N2A H2A 117.0 . . ?
C4A N2A H2A 117.0 . . ?
C15A N3A C11A 120.9(3) . . ?
C15A N3A Os1A 122.63(18) . . ?
C11A N3A Os1A 116.45(19) . . ?
C20A N4A C16A 120.6(2) . . ?
C20A N4A Os1A 123.44(19) . . ?
C16A N4A Os1A 115.94(18) . . ?
O1A C1A N1A 110.5(3) . . ?
O1A C1A C2A 109.1(3) . . ?
N1A C1A C2A 111.7(2) . . ?
O1A C1A H1A 108.5 . . ?
N1A C1A H1A 108.5 . . ?
C2A C1A H1A 108.5 . . ?
O2A C2A C1A 108.0(2) . . ?
O2A C2A C5A 105.7(3) . . ?
C1A C2A C5A 114.2(3) . . ?
O2A C2A C3A 108.5(3) . . ?
C1A C2A C3A 110.7(3) . . ?
C5A C2A C3A 109.5(3) . . ?
O3A C3A N2A 120.0(3) . . ?
O3A C3A C2A 124.0(3) . . ?
N2A C3A C2A 116.0(3) . . ?
O4A C4A N1A 122.2(3) . . ?
O4A C4A N2A 120.5(3) . . ?
N1A C4A N2A 117.3(3) . . ?
O5A C5A C2A 114.2(3) . . ?
O5A C5A H5A1 108.7 . . ?
C2A C5A H5A1 108.7 . . ?
O5A C5A H5A2 108.7 . . ?
C2A C5A H5A2 108.7 . . ?
H5A1 C5A H5A2 107.6 . . ?
O6A C6A N1A 109.4(3) . . ?
O6A C6A C7A 106.5(3) . . ?
N1A C6A C7A 113.5(3) . . ?
O6A C6A H6A 109.1 . . ?
N1A C6A H6A 109.1 . . ?
C7A C6A H6A 109.1 . . ?
C8A C7A C6A 103.2(3) . . ?
C8A C7A H7A1 111.1 . . ?
C6A C7A H7A1 111.1 . . ?
C8A C7A H7A2 111.1 . . ?
C6A C7A H7A2 111.1 . . ?
H7A1 C7A H7A2 109.1 . . ?
O7A C8A C7A 112.7(3) . . ?
O7A C8A C9A 109.1(3) . . ?
C7A C8A C9A 101.6(3) . . ?
O7A C8A H8A1 111.0 . . ?
C7A C8A H8A1 111.0 . . ?
C9A C8A H8A1 111.0 . . ?
O6A C9A C8A 105.9(3) . . ?
O6A C9A C10A 109.5(3) . . ?
C8A C9A C10A 112.8(3) . . ?
O6A C9A H9A 109.5 . . ?
C8A C9A H9A 109.5 . . ?
C10A C9A H9A 109.5 . . ?
O8A C10A C9A 111.5(3) . . ?
O8A C10A H10A 109.3 . . ?
C9A C10A H10A 109.3 . . ?
O8A C10A H10B 109.3 . . ?
C9A C10A H10B 109.3 . . ?
H10A C10A H10B 108.0 . . ?
N3A C11A C12A 119.7(3) . . ?
N3A C11A C16A 115.7(3) . . ?
C12A C11A C16A 124.6(2) . . ?
C13A C12A C11A 119.3(3) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C12A C13A C14A 119.9(3) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C15A C14A C13A 118.8(3) . . ?
C15A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
N3A C15A C14A 121.4(3) . . ?
N3A C15A H15A 119.3 . . ?
C14A C15A H15A 119.3 . . ?
N4A C16A C17A 120.4(3) . . ?
N4A C16A C11A 115.0(2) . . ?
C17A C16A C11A 124.6(3) . . ?
C16A C17A C18A 119.0(3) . . ?
C16A C17A H17A 120.5 . . ?
C18A C17A H17A 120.5 . . ?
C19A C18A C17A 120.0(3) . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 118.7(3) . . ?
C18A C19A H19A 120.7 . . ?
C20A C19A H19A 120.7 . . ?
N4A C20A C19A 121.3(3) . . ?
N4A C20A H20A 119.3 . . ?
C19A C20A H20A 119.3 . . ?
O10B Os1B O9B 168.67(11) . . ?
O10B Os1B O1B 93.18(11) . . ?
O9B Os1B O1B 94.75(11) . . ?
O10B Os1B O2B 92.20(10) . . ?
O9B Os1B O2B 96.97(10) . . ?
O1B Os1B O2B 81.31(9) . . ?
O10B Os1B N4B 83.55(11) . . ?
O9B Os1B N4B 87.04(11) . . ?
O1B Os1B N4B 100.68(9) . . ?
O2B Os1B N4B 175.38(11) . . ?
O10B Os1B N3B 85.35(12) . . ?
O9B Os1B N3B 86.34(12) . . ?
O1B Os1B N3B 177.02(9) . . ?
O2B Os1B N3B 101.32(9) . . ?
N4B Os1B N3B 76.59(10) . . ?
C1B O1B Os1B 108.49(19) . . ?
C2B O2B Os1B 114.09(16) . . ?
O5B C5B C2B 117.9(3) . . ?
O5B C5B H5B1 107.8 . . ?
C2B C5B H5B1 107.8 . . ?
O5B C5B H5B2 107.8 . . ?
C2B C5B H5B2 107.8 . . ?
H5B1 C5B H5B2 107.2 . . ?
C6B O6B C9B 110.4(3) . . ?
C8B O7B H7B 109.5 . . ?
C10B O8B H8B 109.5 . . ?
C4B N1B C1B 120.1(3) . . ?
C4B N1B C6B 119.8(3) . . ?
C1B N1B C6B 119.2(3) . . ?
C3B N2B C4B 127.7(3) . . ?
C3B N2B H2B 116.2 . . ?
C4B N2B H2B 116.2 . . ?
C15B N3B C11B 119.3(3) . . ?
C15B N3B Os1B 124.47(19) . . ?
C11B N3B Os1B 116.2(2) . . ?
C20B N4B C16B 119.4(3) . . ?
C20B N4B Os1B 123.6(2) . . ?
C16B N4B Os1B 116.6(2) . . ?
O1B C1B N1B 109.6(3) . . ?
O1B C1B C2B 108.8(3) . . ?
N1B C1B C2B 113.6(2) . . ?
O1B C1B H1B 108.2 . . ?
N1B C1B H1B 108.2 . . ?
C2B C1B H1B 108.2 . . ?
O2B C2B C5B 107.4(2) . . ?
O2B C2B C1B 107.2(2) . . ?
C5B C2B C1B 111.3(3) . . ?
O2B C2B C3B 108.5(3) . . ?
C5B C2B C3B 111.9(2) . . ?
C1B C2B C3B 110.4(3) . . ?
O3B C3B N2B 121.6(3) . . ?
O3B C3B C2B 123.7(3) . . ?
N2B C3B C2B 114.5(3) . . ?
O4B C4B N1B 123.6(3) . . ?
O4B C4B N2B 119.2(3) . . ?
N1B C4B N2B 117.2(3) . . ?
O6B C6B N1B 107.9(3) . . ?
O6B C6B C7B 107.0(3) . . ?
N1B C6B C7B 114.6(3) . . ?
O6B C6B H6B 109.1 . . ?
N1B C6B H6B 109.1 . . ?
C7B C6B H6B 109.1 . . ?
C6B C7B C8B 104.2(3) . . ?
C6B C7B H7B1 110.9 . . ?
C8B C7B H7B1 110.9 . . ?
C6B C7B H7B2 110.9 . . ?
C8B C7B H7B2 110.9 . . ?
H7B1 C7B H7B2 108.9 . . ?
O7B C8B C9B 109.9(3) . . ?
O7B C8B C7B 113.0(3) . . ?
C9B C8B C7B 102.6(3) . . ?
O7B C8B H8B1 110.4 . . ?
C9B C8B H8B1 110.4 . . ?
C7B C8B H8B1 110.4 . . ?
O6B C9B C10B 109.6(3) . . ?
O6B C9B C8B 105.8(2) . . ?
C10B C9B C8B 112.2(3) . . ?
O6B C9B H9B 109.7 . . ?
C10B C9B H9B 109.7 . . ?
C8B C9B H9B 109.7 . . ?
O8B C10B C9B 116.0(3) . . ?
O8B C10B H10C 108.3 . . ?
C9B C10B H10C 108.3 . . ?
O8B C10B H10D 108.3 . . ?
C9B C10B H10D 108.3 . . ?
H10C C10B H10D 107.4 . . ?
N3B C11B C12B 121.0(3) . . ?
N3B C11B C16B 115.4(3) . . ?
C12B C11B C16B 123.6(3) . . ?
C13B C12B C11B 119.2(3) . . ?
C13B C12B H12B 120.4 . . ?
C11B C12B H12B 120.4 . . ?
C12B C13B C14B 120.2(3) . . ?
C12B C13B H13B 119.9 . . ?
C14B C13B H13B 119.9 . . ?
C13B C14B C15B 118.1(3) . . ?
C13B C14B H14B 120.9 . . ?
C15B C14B H14B 120.9 . . ?
N3B C15B C14B 122.2(3) . . ?
N3B C15B H15B 118.9 . . ?
C14B C15B H15B 118.9 . . ?
N4B C16B C17B 121.7(3) . . ?
N4B C16B C11B 115.0(3) . . ?
C17B C16B C11B 123.3(3) . . ?
C16B C17B C18B 118.4(3) . . ?
C16B C17B H17B 120.8 . . ?
C18B C17B H17B 120.8 . . ?
C19B C18B C17B 120.0(3) . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C20B 119.3(4) . . ?
C18B C19B H19B 120.4 . . ?
C20B C19B H19B 120.4 . . ?
N4B C20B C19B 121.2(3) . . ?
N4B C20B H20B 119.4 . . ?
C19B C20B H20B 119.4 . . ?
O1E C1E C2E 110.3(3) . . ?
O1E C1E H1E1 109.6 . . ?
C2E C1E H1E1 109.6 . . ?
O1E C1E H1E2 109.6 . . ?
C2E C1E H1E2 109.6 . . ?
H1E1 C1E H1E2 108.1 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
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
Os1A O10A 1.736(3) . ?
Os1A O9A 1.761(2) . ?
Os1A O2A 1.9653(19) . ?
Os1A O1A 1.983(2) . ?
Os1A N3A 2.106(2) . ?
Os1A N4A 2.128(2) . ?
O1A C1A 1.420(4) . ?
O2A C2A 1.419(4) . ?
O3A C3A 1.206(4) . ?
O4A C4A 1.237(4) . ?
O5A C5A 1.422(4) . ?
O5A H5A 0.8400 . ?
O6A C6A 1.423(4) . ?
O6A C9A 1.449(4) . ?
O7A C8A 1.444(4) . ?
O7A H7A 0.8400 . ?
O8A C10A 1.455(4) . ?
O8A H8A 0.8400 . ?
N1A C4A 1.363(4) . ?
N1A C1A 1.454(4) . ?
N1A C6A 1.469(4) . ?
N2A C3A 1.382(5) . ?
N2A C4A 1.384(4) . ?
N2A H2A 0.8800 . ?
N3A C15A 1.340(4) . ?
N3A C11A 1.358(3) . ?
N4A C20A 1.348(4) . ?
N4A C16A 1.361(4) . ?
C1A C2A 1.522(5) . ?
C1A H1A 1.0000 . ?
C2A C5A 1.526(5) . ?
C2A C3A 1.528(5) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.513(5) . ?
C6A H6A 1.0000 . ?
C7A C8A 1.512(5) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.527(5) . ?
C8A H8A1 1.0000 . ?
C9A C10A 1.529(5) . ?
C9A H9A 1.0000 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.395(4) . ?
C11A C16A 1.468(4) . ?
C12A C13A 1.381(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.385(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.375(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.387(4) . ?
C17A C18A 1.399(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.383(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.391(4) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
Os1B O10B 1.754(2) . ?
Os1B O9B 1.756(3) . ?
Os1B O1B 1.985(2) . ?
Os1B O2B 2.005(2) . ?
Os1B N4B 2.110(2) . ?
Os1B N3B 2.120(3) . ?
O1B C1B 1.424(4) . ?
O2B C2B 1.450(4) . ?
O3B C3B 1.218(4) . ?
O4B C4B 1.232(4) . ?
C5B O5B 1.4107(17) . ?
C5B C2B 1.496(4) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
O5B H5B 0.8400 . ?
O5C H5C 0.8400 . ?
O6B C6B 1.427(4) . ?
O6B C9B 1.439(4) . ?
O7B C8B 1.430(4) . ?
O7B H7B 0.8400 . ?
O8B C10B 1.403(4) . ?
O8B H8B 0.8400 . ?
N1B C4B 1.363(4) . ?
N1B C1B 1.455(4) . ?
N1B C6B 1.464(5) . ?
N2B C3B 1.368(5) . ?
N2B C4B 1.387(4) . ?
N2B H2B 0.8800 . ?
N3B C15B 1.340(4) . ?
N3B C11B 1.351(4) . ?
N4B C20B 1.352(4) . ?
N4B C16B 1.353(4) . ?
C1B C2B 1.517(4) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.524(5) . ?
C6B C7B 1.524(5) . ?
C6B H6B 1.0000 . ?
C7B C8B 1.531(5) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.515(5) . ?
C8B H8B1 1.0000 . ?
C9B C10B 1.514(4) . ?
C9B H9B 1.0000 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.392(5) . ?
C11B C16B 1.471(5) . ?
C12B C13B 1.367(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.383(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.388(5) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.378(4) . ?
C17B C18B 1.390(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.372(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.382(5) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
O1E C1E 1.4267(18) . ?
O1E H1E 0.8400 . ?
C1E C2E 1.5125(19) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
O1F H1F 0.8400 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
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
O10A Os1A O1A C1A -122.3(2) . . . . ?
O9A Os1A O1A C1A 68.0(2) . . . . ?
O2A Os1A O1A C1A -25.9(2) . . . . ?
N3A Os1A O1A C1A 92(2) . . . . ?
N4A Os1A O1A C1A 152.2(2) . . . . ?
O10A Os1A O2A C2A 97.6(2) . . . . ?
O9A Os1A O2A C2A -91.2(2) . . . . ?
O1A Os1A O2A C2A 1.5(2) . . . . ?
N3A Os1A O2A C2A -176.2(2) . . . . ?
N4A Os1A O2A C2A -157.6(12) . . . . ?
O10A Os1A N3A C15A 96.2(3) . . . . ?
O9A Os1A N3A C15A -93.9(3) . . . . ?
O2A Os1A N3A C15A -0.4(3) . . . . ?
O1A Os1A N3A C15A -118(2) . . . . ?
N4A Os1A N3A C15A -178.6(3) . . . . ?
O10A Os1A N3A C11A -86.3(2) . . . . ?
O9A Os1A N3A C11A 83.6(2) . . . . ?
O2A Os1A N3A C11A 177.1(2) . . . . ?
O1A Os1A N3A C11A 60(2) . . . . ?
N4A Os1A N3A C11A -1.2(2) . . . . ?
O10A Os1A N4A C20A -93.6(3) . . . . ?
O9A Os1A N4A C20A 94.3(3) . . . . ?
O2A Os1A N4A C20A 161.1(11) . . . . ?
O1A Os1A N4A C20A 2.3(3) . . . . ?
N3A Os1A N4A C20A 180.0(3) . . . . ?
O10A Os1A N4A C16A 87.8(3) . . . . ?
O9A Os1A N4A C16A -84.4(3) . . . . ?
O2A Os1A N4A C16A -17.5(14) . . . . ?
O1A Os1A N4A C16A -176.3(2) . . . . ?
N3A Os1A N4A C16A 1.3(2) . . . . ?
Os1A O1A C1A N1A 167.3(2) . . . . ?
Os1A O1A C1A C2A 44.2(3) . . . . ?
C4A N1A C1A O1A -78.5(3) . . . . ?
C6A N1A C1A O1A 80.0(4) . . . . ?
C4A N1A C1A C2A 43.2(4) . . . . ?
C6A N1A C1A C2A -158.3(3) . . . . ?
Os1A O2A C2A C1A 21.5(3) . . . . ?
Os1A O2A C2A C5A 144.2(2) . . . . ?
Os1A O2A C2A C3A -98.5(2) . . . . ?
O1A C1A C2A O2A -43.2(4) . . . . ?
N1A C1A C2A O2A -165.6(3) . . . . ?
O1A C1A C2A C5A -160.5(3) . . . . ?
N1A C1A C2A C5A 77.1(4) . . . . ?
O1A C1A C2A C3A 75.4(3) . . . . ?
N1A C1A C2A C3A -47.0(4) . . . . ?
C4A N2A C3A O3A -179.5(3) . . . . ?
C4A N2A C3A C2A -0.5(5) . . . . ?
O2A C2A C3A O3A -34.9(4) . . . . ?
C1A C2A C3A O3A -153.2(3) . . . . ?
C5A C2A C3A O3A 80.0(4) . . . . ?
O2A C2A C3A N2A 146.1(3) . . . . ?
C1A C2A C3A N2A 27.8(4) . . . . ?
C5A C2A C3A N2A -99.0(3) . . . . ?
C1A N1A C4A O4A 165.3(3) . . . . ?
C6A N1A C4A O4A 6.5(4) . . . . ?
C1A N1A C4A N2A -15.4(4) . . . . ?
C6A N1A C4A N2A -174.3(3) . . . . ?
C3A N2A C4A O4A 171.8(3) . . . . ?
C3A N2A C4A N1A -7.4(5) . . . . ?
O2A C2A C5A O5A 160.8(3) . . . . ?
C1A C2A C5A O5A -80.6(4) . . . . ?
C3A C2A C5A O5A 44.2(4) . . . . ?
C9A O6A C6A N1A -133.0(3) . . . . ?
C9A O6A C6A C7A -10.0(4) . . . . ?
C4A N1A C6A O6A -157.8(3) . . . . ?
C1A N1A C6A O6A 43.0(4) . . . . ?
C4A N1A C6A C7A 83.4(3) . . . . ?
C1A N1A C6A C7A -75.8(4) . . . . ?
O6A C6A C7A C8A 29.1(4) . . . . ?
N1A C6A C7A C8A 149.6(3) . . . . ?
C6A C7A C8A O7A 81.0(3) . . . . ?
C6A C7A C8A C9A -35.6(3) . . . . ?
C6A O6A C9A C8A -13.1(4) . . . . ?
C6A O6A C9A C10A 108.8(3) . . . . ?
O7A C8A C9A O6A -88.8(3) . . . . ?
C7A C8A C9A O6A 30.4(3) . . . . ?
O7A C8A C9A C10A 151.4(3) . . . . ?
C7A C8A C9A C10A -89.4(3) . . . . ?
O6A C9A C10A O8A 176.6(3) . . . . ?
C8A C9A C10A O8A -65.7(4) . . . . ?
C15A N3A C11A C12A 0.0(5) . . . . ?
Os1A N3A C11A C12A -177.5(2) . . . . ?
C15A N3A C11A C16A 178.4(3) . . . . ?
Os1A N3A C11A C16A 0.9(4) . . . . ?
N3A C11A C12A C13A 1.3(5) . . . . ?
C16A C11A C12A C13A -177.0(3) . . . . ?
C11A C12A C13A C14A -1.6(5) . . . . ?
C12A C13A C14A C15A 0.6(5) . . . . ?
C11A N3A C15A C14A -1.0(5) . . . . ?
Os1A N3A C15A C14A 176.4(3) . . . . ?
C13A C14A C15A N3A 0.7(5) . . . . ?
C20A N4A C16A C17A 1.0(5) . . . . ?
Os1A N4A C16A C17A 179.7(2) . . . . ?
C20A N4A C16A C11A -180.0(3) . . . . ?
Os1A N4A C16A C11A -1.3(4) . . . . ?
N3A C11A C16A N4A 0.3(4) . . . . ?
C12A C11A C16A N4A 178.6(3) . . . . ?
N3A C11A C16A C17A 179.3(3) . . . . ?
C12A C11A C16A C17A -2.4(5) . . . . ?
N4A C16A C17A C18A -1.3(5) . . . . ?
C11A C16A C17A C18A 179.7(3) . . . . ?
C16A C17A C18A C19A 0.9(5) . . . . ?
C17A C18A C19A C20A -0.3(5) . . . . ?
C16A N4A C20A C19A -0.3(5) . . . . ?
Os1A N4A C20A C19A -178.9(3) . . . . ?
C18A C19A C20A N4A 0.0(6) . . . . ?
O10B Os1B O1B C1B -61.0(2) . . . . ?
O9B Os1B O1B C1B 127.1(2) . . . . ?
O2B Os1B O1B C1B 30.76(19) . . . . ?
N4B Os1B O1B C1B -145.0(2) . . . . ?
N3B Os1B O1B C1B -121(2) . . . . ?
O10B Os1B O2B C2B 86.2(2) . . . . ?
O9B Os1B O2B C2B -100.5(2) . . . . ?
O1B Os1B O2B C2B -6.7(2) . . . . ?
N4B Os1B O2B C2B 109.3(13) . . . . ?
N3B Os1B O2B C2B 171.9(2) . . . . ?
O10B Os1B N3B C15B 96.5(3) . . . . ?
O9B Os1B N3B C15B -91.2(3) . . . . ?
O1B Os1B N3B C15B 157(2) . . . . ?
O2B Os1B N3B C15B 5.2(3) . . . . ?
N4B Os1B N3B C15B -179.1(3) . . . . ?
O10B Os1B N3B C11B -80.9(3) . . . . ?
O9B Os1B N3B C11B 91.3(3) . . . . ?
O1B Os1B N3B C11B -20(2) . . . . ?
O2B Os1B N3B C11B -172.3(2) . . . . ?
N4B Os1B N3B C11B 3.5(3) . . . . ?
O10B Os1B N4B C20B -91.2(3) . . . . ?
O9B Os1B N4B C20B 95.1(3) . . . . ?
O1B Os1B N4B C20B 0.9(3) . . . . ?
O2B Os1B N4B C20B -114.4(13) . . . . ?
N3B Os1B N4B C20B -177.9(3) . . . . ?
O10B Os1B N4B C16B 81.6(3) . . . . ?
O9B Os1B N4B C16B -92.1(3) . . . . ?
O1B Os1B N4B C16B 173.7(2) . . . . ?
O2B Os1B N4B C16B 58.4(14) . . . . ?
N3B Os1B N4B C16B -5.1(3) . . . . ?
Os1B O1B C1B N1B -173.5(2) . . . . ?
Os1B O1B C1B C2B -48.7(3) . . . . ?
C4B N1B C1B O1B 86.0(4) . . . . ?
C6B N1B C1B O1B -82.9(4) . . . . ?
C4B N1B C1B C2B -36.0(4) . . . . ?
C6B N1B C1B C2B 155.2(3) . . . . ?
Os1B O2B C2B C5B -136.82(18) . . . . ?
Os1B O2B C2B C1B -17.1(3) . . . . ?
Os1B O2B C2B C3B 102.1(2) . . . . ?
O5B C5B C2B O2B -150.7(3) . . . . ?
O5B C5B C2B C1B 92.3(3) . . . . ?
O5B C5B C2B C3B -31.8(4) . . . . ?
O1B C1B C2B O2B 42.4(3) . . . . ?
N1B C1B C2B O2B 164.8(3) . . . . ?
O1B C1B C2B C5B 159.6(2) . . . . ?
N1B C1B C2B C5B -78.0(3) . . . . ?
O1B C1B C2B C3B -75.5(3) . . . . ?
N1B C1B C2B C3B 46.9(4) . . . . ?
C4B N2B C3B O3B -177.9(3) . . . . ?
C4B N2B C3B C2B 6.3(5) . . . . ?
O2B C2B C3B O3B 34.3(4) . . . . ?
C5B C2B C3B O3B -83.9(4) . . . . ?
C1B C2B C3B O3B 151.5(3) . . . . ?
O2B C2B C3B N2B -150.0(3) . . . . ?
C5B C2B C3B N2B 91.8(3) . . . . ?
C1B C2B C3B N2B -32.8(4) . . . . ?
C1B N1B C4B O4B -172.6(3) . . . . ?
C6B N1B C4B O4B -3.8(5) . . . . ?
C1B N1B C4B N2B 8.0(5) . . . . ?
C6B N1B C4B N2B 176.8(3) . . . . ?
C3B N2B C4B O4B -171.6(3) . . . . ?
C3B N2B C4B N1B 7.9(5) . . . . ?
C9B O6B C6B N1B -126.4(3) . . . . ?
C9B O6B C6B C7B -2.6(4) . . . . ?
C4B N1B C6B O6B -124.5(3) . . . . ?
C1B N1B C6B O6B 44.4(4) . . . . ?
C4B N1B C6B C7B 116.4(3) . . . . ?
C1B N1B C6B C7B -74.7(4) . . . . ?
O6B C6B C7B C8B -17.0(4) . . . . ?
N1B C6B C7B C8B 102.6(3) . . . . ?
C6B C7B C8B O7B 147.2(3) . . . . ?
C6B C7B C8B C9B 28.9(3) . . . . ?
C6B O6B C9B C10B 142.8(3) . . . . ?
C6B O6B C9B C8B 21.6(4) . . . . ?
O7B C8B C9B O6B -151.5(3) . . . . ?
C7B C8B C9B O6B -31.0(3) . . . . ?
O7B C8B C9B C10B 88.9(3) . . . . ?
C7B C8B C9B C10B -150.6(3) . . . . ?
O6B C9B C10B O8B 63.9(4) . . . . ?
C8B C9B C10B O8B -178.9(3) . . . . ?
C15B N3B C11B C12B 0.2(5) . . . . ?
Os1B N3B C11B C12B 177.7(3) . . . . ?
C15B N3B C11B C16B -179.2(3) . . . . ?
Os1B N3B C11B C16B -1.6(4) . . . . ?
N3B C11B C12B C13B -1.0(6) . . . . ?
C16B C11B C12B C13B 178.3(4) . . . . ?
C11B C12B C13B C14B 0.1(6) . . . . ?
C12B C13B C14B C15B 1.4(6) . . . . ?
C11B N3B C15B C14B 1.5(6) . . . . ?
Os1B N3B C15B C14B -175.9(3) . . . . ?
C13B C14B C15B N3B -2.3(6) . . . . ?
C20B N4B C16B C17B 0.2(5) . . . . ?
Os1B N4B C16B C17B -173.0(3) . . . . ?
C20B N4B C16B C11B 179.0(3) . . . . ?
Os1B N4B C16B C11B 5.9(4) . . . . ?
N3B C11B C16B N4B -2.8(5) . . . . ?
C12B C11B C16B N4B 177.9(3) . . . . ?
N3B C11B C16B C17B 176.0(3) . . . . ?
C12B C11B C16B C17B -3.3(6) . . . . ?
N4B C16B C17B C18B -0.2(6) . . . . ?
C11B C16B C17B C18B -178.9(4) . . . . ?
C16B C17B C18B C19B -0.4(6) . . . . ?
C17B C18B C19B C20B 1.1(6) . . . . ?
C16B N4B C20B C19B 0.5(5) . . . . ?
Os1B N4B C20B C19B 173.1(3) . . . . ?
C18B C19B C20B N4B -1.1(6) . . . . ?
