#------------------------------------------------------------------------------
#$Date: 2023-08-03 03:00:19 +0300 (Thu, 03 Aug 2023) $
#$Revision: 285432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/71/7247134.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_7247134
loop_
_publ_author_name
'Palica, Katarzyna'
'Deufel, Fritz'
'Skagseth, Susann'
'Di Santo-Meztler, Paula'
'Thoma, Johannes'
'Andersson Rasmussen, Anna'
'Valkonen, Arto'
'Sunnerhagen, Per'
'Leiros, Hanna-Kirsti S.'
'Andersson, Hanna'
'Erdelyi, Mate'
_publ_section_title
;
 α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D3MD00286A
_journal_year                    2023
_chemical_formula_moiety         'C20 H33 N2 O6 P S'
_chemical_formula_sum            'C20 H33 N2 O6 P S'
_chemical_formula_weight         460.51
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-26 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                94.181(2)
_cell_angle_beta                 98.983(2)
_cell_angle_gamma                90.241(2)
_cell_formula_units_Z            8
_cell_length_a                   15.5581(5)
_cell_length_b                   16.4388(5)
_cell_length_c                   19.9240(5)
_cell_measurement_reflns_used    8983
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.2940
_cell_measurement_theta_min      2.1390
_cell_volume                     5019.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    SHELXL-2018/3
_computing_publication_material  SHELXL-2018/3
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.928
_diffrn_reflns_theta_min         1.807
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         25262
_refine_ls_number_restraints     356
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0680
_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)+(0.0811P)²+1.2977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12431
_reflns_number_total             25262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3md00286a2.cif
_cod_data_source_block           4b-2
_cod_database_code               7247134
_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_min   0.893
_shelx_estimated_absorpt_t_max   0.925
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
S12 S -0.21729(7) 0.31739(8) 0.03951(6) 0.1219(4) Uani 1 1 d . . . . .
P1 P 0.13952(5) 0.37630(5) 0.24283(4) 0.0737(2) Uani 1 1 d . . . . .
O1 O 0.14177(15) 0.45066(12) 0.28818(10) 0.0844(6) Uani 1 1 d . . . . .
O10 O -0.03012(16) 0.28855(14) 0.07602(15) 0.1127(9) Uani 1 1 d . . . . .
O1A O 0.08520(17) 0.30470(13) 0.26439(12) 0.0926(7) Uani 1 1 d D . . . .
O1B O 0.22835(15) 0.33533(15) 0.23631(12) 0.1003(7) Uani 1 1 d D . . . .
O4C O 0.25841(15) 0.57823(13) 0.18906(13) 0.0952(7) Uani 1 1 d . . . . .
O5C O 0.36376(14) 0.50961(14) 0.14380(14) 0.0972(7) Uani 1 1 d . . . . .
N4 N 0.23164(14) 0.45428(13) 0.13146(11) 0.0636(6) Uani 1 1 d . . . . .
N9 N 0.00231(15) 0.40026(14) 0.14888(13) 0.0702(6) Uani 1 1 d D . . . .
H9 H -0.0166(19) 0.4486(13) 0.1656(15) 0.084 Uiso 1 1 d D U . . .
C2 C 0.09610(17) 0.39005(16) 0.15454(14) 0.0649(7) Uani 1 1 d . . . . .
H2 H 0.107184 0.340660 0.126781 0.078 Uiso 1 1 calc R U . . .
C3 C 0.13786(17) 0.46333(16) 0.12742(14) 0.0633(7) Uani 1 1 d . . . . .
H3 H 0.127758 0.512038 0.156361 0.076 Uiso 1 1 calc R U . . .
C5 C 0.2592(2) 0.39169(17) 0.08308(16) 0.0783(9) Uani 1 1 d . . . . .
H5A H 0.238825 0.338451 0.092398 0.094 Uiso 1 1 calc R U . . .
H5B H 0.322276 0.390978 0.088667 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2229(3) 0.4091(2) 0.01053(18) 0.0964(11) Uani 1 1 d . . . . .
H6A H 0.238461 0.365651 -0.020744 0.116 Uiso 1 1 calc R U . . .
H6B H 0.247789 0.459778 -0.000340 0.116 Uiso 1 1 calc R U . . .
C7 C 0.1243(3) 0.4155(2) 0.00236(17) 0.1015(12) Uani 1 1 d . . . . .
H7A H 0.101999 0.430842 -0.043103 0.122 Uiso 1 1 calc R U . . .
H7B H 0.099108 0.362811 0.007920 0.122 Uiso 1 1 calc R U . . .
C8 C 0.0983(2) 0.4779(2) 0.05425(16) 0.0836(9) Uani 1 1 d . . . . .
H8A H 0.035426 0.477313 0.050500 0.100 Uiso 1 1 calc R U . . .
H8B H 0.116327 0.531586 0.044028 0.100 Uiso 1 1 calc R U . . .
C10 C -0.0534(2) 0.34843(18) 0.10789(17) 0.0771(8) Uani 1 1 d . . . . .
C11 C -0.1465(2) 0.36863(19) 0.10277(16) 0.0736(8) Uani 1 1 d . . . . .
C13 C -0.3032(3) 0.3660(3) 0.0646(2) 0.1263(16) Uani 1 1 d . . . . .
H13 H -0.360483 0.356834 0.043703 0.152 Uiso 1 1 calc R U . . .
C14 C -0.2793(3) 0.4187(3) 0.1177(3) 0.1255(15) Uani 1 1 d . . . . .
H14 H -0.318205 0.451187 0.138099 0.151 Uiso 1 1 calc R U . . .
C15 C -0.1886(2) 0.4205(2) 0.1401(2) 0.0961(11) Uani 1 1 d . . . . .
H15 H -0.161268 0.454199 0.176905 0.115 Uiso 1 1 calc R U . . .
C2A C 0.0357(9) 0.3201(9) 0.3228(6) 0.111(4) Uani 0.5 1 d D U P A 1
H2A H 0.073262 0.348711 0.360742 0.133 Uiso 0.5 1 calc R U P A 1
H2B H -0.013236 0.354888 0.309197 0.133 Uiso 0.5 1 calc R U P A 1
C3A C 0.0030(14) 0.2427(10) 0.3455(13) 0.117(4) Uani 0.5 1 d D U P A 1
H3A H -0.028253 0.254982 0.382780 0.176 Uiso 0.5 1 calc R U P A 1
H3B H -0.035138 0.214733 0.308306 0.176 Uiso 0.5 1 calc R U P A 1
H3C H 0.051304 0.208560 0.359817 0.176 Uiso 0.5 1 calc R U P A 1
C2D C 0.0085(8) 0.3122(9) 0.2925(6) 0.113(4) Uani 0.5 1 d D U P A 2
H2E H -0.041642 0.291963 0.260267 0.135 Uiso 0.5 1 calc R U P A 2
H2F H -0.001094 0.368291 0.307856 0.135 Uiso 0.5 1 calc R U P A 2
C3D C 0.0268(14) 0.2603(11) 0.3502(12) 0.131(5) Uani 0.5 1 d D U P A 2
H3G H -0.022129 0.260444 0.374138 0.197 Uiso 0.5 1 calc R U P A 2
H3H H 0.037226 0.205601 0.333432 0.197 Uiso 0.5 1 calc R U P A 2
H3I H 0.077393 0.281212 0.380575 0.197 Uiso 0.5 1 calc R U P A 2
C2B C 0.2912(12) 0.3013(14) 0.2874(11) 0.122(6) Uani 0.5 1 d D U P B 1
H2C H 0.314955 0.252070 0.268065 0.147 Uiso 0.5 1 calc R U P B 1
H2D H 0.262888 0.286754 0.325044 0.147 Uiso 0.5 1 calc R U P B 1
C3B C 0.3615(11) 0.3600(13) 0.3125(10) 0.139(6) Uani 0.5 1 d D U P B 1
H3D H 0.402786 0.336551 0.346394 0.209 Uiso 0.5 1 calc R U P B 1
H3E H 0.390036 0.373753 0.275331 0.209 Uiso 0.5 1 calc R U P B 1
H3F H 0.338066 0.408373 0.332204 0.209 Uiso 0.5 1 calc R U P B 1
C2E C 0.2869(11) 0.3241(15) 0.2995(11) 0.126(6) Uani 0.5 1 d D U P B 2
H2G H 0.282375 0.268538 0.312158 0.151 Uiso 0.5 1 calc R U P B 2
H2H H 0.272283 0.360974 0.336101 0.151 Uiso 0.5 1 calc R U P B 2
C3E C 0.3749(11) 0.3414(15) 0.2871(10) 0.146(6) Uani 0.5 1 d D U P B 2
H3J H 0.415566 0.334559 0.327734 0.219 Uiso 0.5 1 calc R U P B 2
H3K H 0.388577 0.304437 0.250801 0.219 Uiso 0.5 1 calc R U P B 2
H3L H 0.378533 0.396438 0.274631 0.219 Uiso 0.5 1 calc R U P B 2
C4C C 0.2829(2) 0.51974(18) 0.15776(16) 0.0724(8) Uani 1 1 d . . . . .
C6C C 0.4292(3) 0.5751(2) 0.1602(2) 0.1097(13) Uani 1 1 d . . . . .
C7C C 0.4517(4) 0.5900(4) 0.2363(3) 0.181(3) Uani 1 1 d . . . . .
H7C H 0.494629 0.633035 0.247156 0.271 Uiso 1 1 calc R U . . .
H7D H 0.400363 0.605437 0.255007 0.271 Uiso 1 1 calc R U . . .
H7E H 0.474482 0.541089 0.255359 0.271 Uiso 1 1 calc R U . . .
C8C C 0.5038(3) 0.5384(4) 0.1284(4) 0.199(3) Uani 1 1 d . . . . .
H8C H 0.552068 0.576337 0.135747 0.299 Uiso 1 1 calc R U . . .
H8D H 0.521202 0.488808 0.148869 0.299 Uiso 1 1 calc R U . . .
H8E H 0.485469 0.526928 0.080322 0.299 Uiso 1 1 calc R U . . .
C9C C 0.3972(3) 0.6513(3) 0.1288(2) 0.1371(17) Uani 1 1 d . . . . .
H9A H 0.441070 0.693445 0.140278 0.206 Uiso 1 1 calc R U . . .
H9B H 0.384689 0.641073 0.080232 0.206 Uiso 1 1 calc R U . . .
H9C H 0.345219 0.668509 0.145865 0.206 Uiso 1 1 calc R U . . .
S27 S 0.32961(8) 0.70938(6) 0.44276(5) 0.1083(4) Uani 1 1 d . U . . .
P16 P -0.02743(5) 0.64002(4) 0.23296(4) 0.0661(2) Uani 1 1 d . . . . .
O16 O -0.03349(14) 0.56328(11) 0.19117(9) 0.0761(5) Uani 1 1 d . . . . .
O25 O 0.14680(17) 0.73988(14) 0.39220(12) 0.0982(7) Uani 1 1 d . . . . .
O16A O 0.02499(19) 0.70889(13) 0.20657(11) 0.0977(8) Uani 1 1 d D . . . .
O16B O -0.11532(15) 0.68162(13) 0.24078(10) 0.0866(6) Uani 1 1 d D . . . .
O19C O -0.13387(15) 0.43778(13) 0.32074(13) 0.0959(7) Uani 1 1 d . . . . .
O20C O -0.23839(15) 0.51160(14) 0.36224(12) 0.0926(7) Uani 1 1 d . . . . .
N19 N -0.11165(15) 0.57152(14) 0.35443(12) 0.0663(6) Uani 1 1 d . . . . .
N24 N 0.11461(16) 0.62298(14) 0.32603(11) 0.0639(6) Uani 1 1 d D . . . .
H24 H 0.1344(18) 0.5757(13) 0.3111(14) 0.077 Uiso 1 1 d D U . . .
C17 C 0.02186(18) 0.63395(15) 0.32072(12) 0.0606(7) Uani 1 1 d . . . . .
H17 H 0.012249 0.685901 0.345619 0.073 Uiso 1 1 calc R U . . .
C18 C -0.01737(18) 0.56484(16) 0.35631(13) 0.0613(7) Uani 1 1 d . . . . .
H18 H -0.006572 0.512854 0.331947 0.074 Uiso 1 1 calc R U . . .
C20 C -0.1380(2) 0.64225(19) 0.39570(17) 0.0838(9) Uani 1 1 d . . . . .
H20A H -0.200849 0.641702 0.392950 0.101 Uiso 1 1 calc R U . . .
H20B H -0.121033 0.692192 0.377837 0.101 Uiso 1 1 calc R U . . .
C21 C -0.0958(3) 0.6402(2) 0.46949(17) 0.0987(11) Uani 1 1 d . . . . .
H21A H -0.109486 0.689784 0.494956 0.118 Uiso 1 1 calc R U . . .
H21B H -0.119319 0.594373 0.489133 0.118 Uiso 1 1 calc R U . . .
C22 C 0.0022(3) 0.6327(2) 0.47569(16) 0.0949(11) Uani 1 1 d . . . . .
H22A H 0.026826 0.682648 0.463098 0.114 Uiso 1 1 calc R U . . .
H22B H 0.026569 0.625201 0.522647 0.114 Uiso 1 1 calc R U . . .
C23 C 0.0261(2) 0.56181(19) 0.43043(14) 0.0777(8) Uani 1 1 d . . . . .
H23A H 0.009179 0.511393 0.447578 0.093 Uiso 1 1 calc R U . . .
H23B H 0.088808 0.561652 0.432214 0.093 Uiso 1 1 calc R U . . .
C25 C 0.1702(2) 0.67442(19) 0.36834(15) 0.0733(8) Uani 1 1 d . . . . .
C26 C 0.2595(2) 0.6473(2) 0.38668(15) 0.0787(9) Uani 1 1 d . U . . .
C28 C 0.4086(3) 0.6425(3) 0.44328(19) 0.1125(13) Uani 1 1 d . U . . .
H28 H 0.463959 0.651922 0.468094 0.135 Uiso 1 1 calc R U . . .
C29 C 0.3857(3) 0.5745(3) 0.4051(2) 0.1381(16) Uani 1 1 d . U . . .
H29 H 0.422420 0.530564 0.400735 0.166 Uiso 1 1 calc R U . . .
C30 C 0.2980(2) 0.5764(3) 0.3715(2) 0.1198(14) Uani 1 1 d . U . . .
H30 H 0.270631 0.533918 0.342516 0.144 Uiso 1 1 calc R U . . .
C17A C 0.0609(13) 0.7033(14) 0.1445(8) 0.107(4) Uani 0.5 1 d D U P C 1
H17A H 0.123616 0.699285 0.155184 0.128 Uiso 0.5 1 calc R U P C 1
H17B H 0.038803 0.654054 0.117484 0.128 Uiso 0.5 1 calc R U P C 1
C18A C 0.0406(9) 0.7700(11) 0.1066(9) 0.112(3) Uani 0.5 1 d D U P C 1
H18A H 0.065862 0.763741 0.065616 0.168 Uiso 0.5 1 calc R U P C 1
H18B H -0.021486 0.773665 0.095161 0.168 Uiso 0.5 1 calc R U P C 1
H18C H 0.063303 0.818884 0.132850 0.168 Uiso 0.5 1 calc R U P C 1
C17D C 0.0817(14) 0.6962(16) 0.1593(9) 0.112(4) Uani 0.5 1 d D U P C 2
H17C H 0.140567 0.694124 0.183877 0.135 Uiso 0.5 1 calc R U P C 2
H17D H 0.068215 0.643473 0.134756 0.135 Uiso 0.5 1 calc R U P C 2
C18D C 0.0796(9) 0.7544(12) 0.1126(9) 0.131(4) Uani 0.5 1 d D U P C 2
H18D H 0.120492 0.740872 0.082281 0.197 Uiso 0.5 1 calc R U P C 2
H18E H 0.022111 0.756085 0.086894 0.197 Uiso 0.5 1 calc R U P C 2
H18F H 0.094612 0.806841 0.136117 0.197 Uiso 0.5 1 calc R U P C 2
C17B C -0.1845(8) 0.6968(18) 0.1872(9) 0.114(4) Uani 0.5 1 d D U P D 1
H17E H -0.195759 0.754844 0.189085 0.137 Uiso 0.5 1 calc R U P D 1
H17F H -0.165417 0.681983 0.143876 0.137 Uiso 0.5 1 calc R U P D 1
C18B C -0.2638(8) 0.6541(8) 0.1891(7) 0.138(4) Uani 0.5 1 d D U P D 1
H18G H -0.306589 0.667623 0.151537 0.207 Uiso 0.5 1 calc R U P D 1
H18H H -0.254006 0.596400 0.185851 0.207 Uiso 0.5 1 calc R U P D 1
H18I H -0.284402 0.669388 0.231139 0.207 Uiso 0.5 1 calc R U P D 1
C17E C -0.1858(8) 0.6757(19) 0.1852(8) 0.119(5) Uani 0.5 1 d D U P D 2
H17G H -0.191788 0.620403 0.164177 0.143 Uiso 0.5 1 calc R U P D 2
H17H H -0.176103 0.712284 0.150988 0.143 Uiso 0.5 1 calc R U P D 2
C18E C -0.2621(8) 0.6981(8) 0.2136(6) 0.125(4) Uani 0.5 1 d D U P D 2
H18J H -0.311686 0.695081 0.178117 0.187 Uiso 0.5 1 calc R U P D 2
H18K H -0.270646 0.661397 0.247375 0.187 Uiso 0.5 1 calc R U P D 2
H18L H -0.255046 0.752774 0.234257 0.187 Uiso 0.5 1 calc R U P D 2
C19C C -0.1590(2) 0.5008(2) 0.34422(15) 0.0713(8) Uani 1 1 d . . . . .
C21C C -0.2978(2) 0.4423(3) 0.3639(2) 0.1015(11) Uani 1 1 d . U . . .
C22C C -0.2546(3) 0.3790(3) 0.4079(3) 0.161(2) Uani 1 1 d . U . . .
H22C H -0.294491 0.334403 0.408224 0.241 Uiso 1 1 calc R U . . .
H22D H -0.203971 0.359407 0.390130 0.241 Uiso 1 1 calc R U . . .
H22E H -0.237594 0.402806 0.453555 0.241 Uiso 1 1 calc R U . . .
C23C C -0.3715(3) 0.4838(3) 0.3943(3) 0.1497(19) Uani 1 1 d . U . . .
H23C H -0.415545 0.444010 0.398063 0.224 Uiso 1 1 calc R U . . .
H23D H -0.349380 0.508928 0.438658 0.224 Uiso 1 1 calc R U . . .
H23E H -0.396256 0.524670 0.365325 0.224 Uiso 1 1 calc R U . . .
C24C C -0.3279(3) 0.4072(3) 0.2914(3) 0.1461(18) Uani 1 1 d . U . . .
H24A H -0.366828 0.361819 0.291770 0.219 Uiso 1 1 calc R U . . .
H24B H -0.357584 0.448409 0.265255 0.219 Uiso 1 1 calc R U . . .
H24C H -0.278442 0.389238 0.271285 0.219 Uiso 1 1 calc R U . . .
S42 S 0.64855(8) 0.79025(8) 0.53963(5) 0.1152(4) Uani 1 1 d . . . . .
P31 P 0.38065(5) 0.86900(5) 0.74715(4) 0.0735(2) Uani 1 1 d . . . . .
O31 O 0.39351(15) 0.94265(13) 0.79302(11) 0.0880(6) Uani 1 1 d . . . . .
O40 O 0.47902(14) 0.77239(14) 0.58345(12) 0.0943(7) Uani 1 1 d . . . . .
O31A O 0.44165(16) 0.79787(14) 0.76945(12) 0.0978(7) Uani 1 1 d D . . . .
O31B O 0.28836(16) 0.82857(16) 0.73772(14) 0.1042(8) Uani 1 1 d D . . . .
O34C O 0.23820(13) 1.07263(13) 0.67937(13) 0.0923(7) Uani 1 1 d . . . . .
O35C O 0.12035(12) 0.99779(12) 0.62883(12) 0.0845(6) Uani 1 1 d . . . . .
N34 N 0.25292(15) 0.94871(14) 0.62615(14) 0.0767(7) Uani 1 1 d . . . . .
N39 N 0.48630(14) 0.88648(14) 0.65469(12) 0.0637(6) Uani 1 1 d D . . . .
H39 H 0.5156(17) 0.9292(13) 0.6738(14) 0.076 Uiso 1 1 d D U . . .
C32 C 0.39456(16) 0.88318(16) 0.65996(14) 0.0652(7) Uani 1 1 d . . . . .
H32 H 0.368771 0.835536 0.631337 0.078 Uiso 1 1 calc R U . . .
C33 C 0.34769(17) 0.95957(17) 0.63299(15) 0.0672(7) Uani 1 1 d . . . . .
H33 H 0.364735 1.005373 0.666833 0.081 Uiso 1 1 calc R U . . .
C35 C 0.2159(2) 0.8877(2) 0.5703(2) 0.0996(12) Uani 1 1 d . U . . .
H35A H 0.153128 0.884884 0.567607 0.119 Uiso 1 1 calc R U . . .
H35B H 0.238873 0.834338 0.579848 0.119 Uiso 1 1 calc R U . . .
C36 C 0.2385(3) 0.9111(3) 0.5027(2) 0.1180(14) Uani 1 1 d . U . . .
H36A H 0.218112 0.868432 0.467457 0.142 Uiso 1 1 calc R U . . .
H36B H 0.209038 0.960985 0.490325 0.142 Uiso 1 1 calc R U . . .
C37 C 0.3350(3) 0.9233(3) 0.5065(2) 0.1122(13) Uani 1 1 d . U . . .
H37A H 0.346986 0.943461 0.464267 0.135 Uiso 1 1 calc R U . . .
H37B H 0.363806 0.871531 0.512134 0.135 Uiso 1 1 calc R U . . .
C38 C 0.3703(2) 0.9832(2) 0.56522(17) 0.0888(10) Uani 1 1 d . . . . .
H38A H 0.347116 1.036731 0.556224 0.107 Uiso 1 1 calc R U . . .
H38B H 0.433106 0.986907 0.568569 0.107 Uiso 1 1 calc R U . . .
C40 C 0.52024(19) 0.83226(18) 0.61313(14) 0.0685(7) Uani 1 1 d . . . . .
C41 C 0.61021(19) 0.84755(19) 0.60315(14) 0.0688(8) Uani 1 1 d . . . . .
C43 C 0.7456(3) 0.8391(3) 0.5563(2) 0.1179(15) Uani 1 1 d . . . . .
H43 H 0.791139 0.827627 0.532166 0.142 Uiso 1 1 calc R U . . .
C44 C 0.7501(3) 0.8960(3) 0.6079(2) 0.1097(12) Uani 1 1 d . . . . .
H44 H 0.799053 0.928637 0.623793 0.132 Uiso 1 1 calc R U . . .
C45 C 0.6723(2) 0.9009(2) 0.63550(18) 0.0858(9) Uani 1 1 d . . . . .
H45 H 0.664289 0.937005 0.672093 0.103 Uiso 1 1 calc R U . . .
C32A C 0.5001(12) 0.8001(13) 0.8348(8) 0.145(5) Uani 0.5 1 d D U P E 1
H32A H 0.559250 0.808353 0.826491 0.174 Uiso 0.5 1 calc R U P E 1
H32B H 0.485671 0.846783 0.863304 0.174 Uiso 0.5 1 calc R U P E 1
C33A C 0.4976(10) 0.7324(9) 0.8694(9) 0.151(4) Uani 0.5 1 d D U P E 1
H33A H 0.537642 0.739046 0.911339 0.226 Uiso 0.5 1 calc R U P E 1
H33B H 0.439753 0.724378 0.879189 0.226 Uiso 0.5 1 calc R U P E 1
H33C H 0.513473 0.685874 0.842306 0.226 Uiso 0.5 1 calc R U P E 1
C32D C 0.5199(11) 0.8098(14) 0.8138(9) 0.142(5) Uani 0.5 1 d D U P E 2
H32C H 0.567293 0.802377 0.787642 0.171 Uiso 0.5 1 calc R U P E 2
H32D H 0.522886 0.865804 0.833047 0.171 Uiso 0.5 1 calc R U P E 2
C33D C 0.5326(10) 0.7599(10) 0.8656(9) 0.166(5) Uani 0.5 1 d D U P E 2
H33D H 0.587898 0.772550 0.893317 0.250 Uiso 0.5 1 calc R U P E 2
H33E H 0.487157 0.767754 0.892896 0.250 Uiso 0.5 1 calc R U P E 2
H33F H 0.531664 0.704184 0.847389 0.250 Uiso 0.5 1 calc R U P E 2
C32B C 0.2359(10) 0.7973(12) 0.7883(9) 0.151(5) Uani 0.5 1 d D U P F 1
H32E H 0.203121 0.748349 0.769539 0.181 Uiso 0.5 1 calc R U P F 1
H32F H 0.273133 0.785671 0.830153 0.181 Uiso 0.5 1 calc R U P F 1
C33B C 0.1818(9) 0.8603(8) 0.7992(11) 0.162(5) Uani 0.5 1 d D U P F 1
H33G H 0.145211 0.845992 0.831289 0.243 Uiso 0.5 1 calc R U P F 1
H33H H 0.215825 0.908089 0.817144 0.243 Uiso 0.5 1 calc R U P F 1
H33I H 0.146365 0.871062 0.757009 0.243 Uiso 0.5 1 calc R U P F 1
C32E C 0.2499(9) 0.8257(13) 0.8011(8) 0.150(5) Uani 0.5 1 d D U P F 2
H32G H 0.273652 0.779005 0.824371 0.180 Uiso 0.5 1 calc R U P F 2
H32H H 0.269481 0.874080 0.830379 0.180 Uiso 0.5 1 calc R U P F 2
C33E C 0.1627(8) 0.8210(10) 0.7953(11) 0.161(5) Uani 0.5 1 d D U P F 2
H33J H 0.146367 0.819518 0.839675 0.241 Uiso 0.5 1 calc R U P F 2
H33K H 0.137628 0.867740 0.773964 0.241 Uiso 0.5 1 calc R U P F 2
H33L H 0.141816 0.772269 0.767931 0.241 Uiso 0.5 1 calc R U P F 2
C34C C 0.20668(18) 1.01212(18) 0.64751(17) 0.0718(8) Uani 1 1 d . . . . .
C36C C 0.05677(19) 1.0620(2) 0.63638(18) 0.0817(9) Uani 1 1 d . U . . .
C37C C 0.0744(3) 1.1299(2) 0.5929(3) 0.1264(15) Uani 1 1 d . U . . .
H37C H 0.033310 1.172581 0.597202 0.190 Uiso 1 1 calc R U . . .
H37D H 0.132363 1.151133 0.607792 0.190 Uiso 1 1 calc R U . . .
H37E H 0.068798 1.109006 0.546133 0.190 Uiso 1 1 calc R U . . .
C38C C -0.0277(2) 1.0179(2) 0.6081(2) 0.1065(12) Uani 1 1 d . U . . .
H38C H -0.075202 1.054501 0.610378 0.160 Uiso 1 1 calc R U . . .
H38D H -0.026886 0.998738 0.561510 0.160 Uiso 1 1 calc R U . . .
H38E H -0.034732 0.972313 0.634367 0.160 Uiso 1 1 calc R U . . .
C39C C 0.0593(3) 1.0911(3) 0.7101(2) 0.1395(18) Uani 1 1 d . U . . .
H39A H 0.017120 1.133040 0.713603 0.209 Uiso 1 1 calc R U . . .
H39B H 0.046110 1.046307 0.735300 0.209 Uiso 1 1 calc R U . . .
H39C H 0.116300 1.112600 0.728409 0.209 Uiso 1 1 calc R U . . .
P46 P 0.56868(6) 1.11646(5) 0.76172(4) 0.0702(2) Uani 1 1 d . . . . .
S57 S 0.29060(7) 1.18536(8) 0.96251(5) 0.1122(4) Uani 1 1 d . U . . .
O46 O 0.55358(15) 1.04300(12) 0.71609(11) 0.0851(6) Uani 1 1 d . . . . .
O55 O 0.46635(17) 1.20680(14) 0.92948(14) 0.1039(8) Uani 1 1 d . . . . .
O46A O 0.50817(17) 1.18898(13) 0.73991(12) 0.0948(7) Uani 1 1 d D . . . .
O46B O 0.66121(15) 1.15623(14) 0.77096(11) 0.0922(7) Uani 1 1 d D . . . .
O49C O 0.70720(15) 0.91844(13) 0.81824(13) 0.0932(7) Uani 1 1 d . . . . .
O50C O 0.82835(14) 0.98876(12) 0.86801(12) 0.0857(6) Uani 1 1 d . . . . .
N49 N 0.69929(14) 1.03938(12) 0.87888(12) 0.0622(6) Uani 1 1 d . . . . .
N54 N 0.46382(16) 1.09692(14) 0.85373(12) 0.0672(6) Uani 1 1 d D . . . .
H54 H 0.4342(17) 1.0535(14) 0.8305(14) 0.081 Uiso 1 1 d D U . . .
C47 C 0.55586(18) 1.10365(16) 0.84950(14) 0.0624(7) Uani 1 1 d . . . . .
H47 H 0.579167 1.152825 0.877258 0.075 Uiso 1 1 calc R U . . .
C48 C 0.60576(18) 1.03001(16) 0.87832(14) 0.0637(7) Uani 1 1 d . . . . .
H48 H 0.585714 0.981676 0.848103 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7428(2) 1.10229(17) 0.92935(16) 0.0756(8) Uani 1 1 d . . . . .
H50A H 0.719888 1.155447 0.918767 0.091 Uiso 1 1 calc R U . . .
H50B H 0.804695 1.103225 0.927433 0.091 Uiso 1 1 calc R U . . .
C51 C 0.7281(3) 1.0846(2) 1.00050(17) 0.0987(11) Uani 1 1 d . . . . .
H51A H 0.756742 1.034365 1.012980 0.118 Uiso 1 1 calc R U . . .
H51B H 0.753487 1.128363 1.032897 0.118 Uiso 1 1 calc R U . . .
C52 C 0.6325(3) 1.0767(3) 1.00366(18) 0.1035(12) Uani 1 1 d . . . . .
H52A H 0.605174 1.129141 0.997153 0.124 Uiso 1 1 calc R U . . .
H52B H 0.624636 1.060773 1.048256 0.124 Uiso 1 1 calc R U . . .
C53 C 0.5892(2) 1.0141(2) 0.94951(17) 0.0877(10) Uani 1 1 d . . . . .
H53A H 0.526964 1.013903 0.950070 0.105 Uiso 1 1 calc R U . . .
H53B H 0.610525 0.960460 0.960306 0.105 Uiso 1 1 calc R U . . .
C55 C 0.4263(2) 1.14910(18) 0.89520(16) 0.0750(8) Uani 1 1 d . . . . .
C56 C 0.3339(2) 1.1339(2) 0.89854(16) 0.0756(8) Uani 1 1 d . U . . .
C58 C 0.1914(3) 1.1420(3) 0.9347(2) 0.1213(14) Uani 1 1 d . U . . .
H58 H 0.142675 1.152862 0.955384 0.146 Uiso 1 1 calc R U . . .
C59 C 0.1912(3) 1.0906(3) 0.8798(2) 0.1124(12) Uani 1 1 d . U . . .
H59 H 0.142183 1.061340 0.858055 0.135 Uiso 1 1 calc R U . . .
C60 C 0.2736(2) 1.0852(2) 0.85811(18) 0.0883(9) Uani 1 1 d . U . . .
H60 H 0.284899 1.052227 0.820645 0.106 Uiso 1 1 calc R U . . .
C47A C 0.4213(5) 1.1810(5) 0.7097(4) 0.093(2) Uiso 0.5 1 d D U P G 1
H47A H 0.382885 1.208165 0.737780 0.112 Uiso 0.5 1 calc R U P G 1
H47B H 0.403480 1.124209 0.699711 0.112 Uiso 0.5 1 calc R U P G 1
C48A C 0.4244(10) 1.2234(9) 0.6457(6) 0.167(5) Uiso 0.5 1 d D U P G 1
H48A H 0.367388 1.222559 0.618960 0.251 Uiso 0.5 1 calc R U P G 1
H48B H 0.443729 1.278869 0.657410 0.251 Uiso 0.5 1 calc R U P G 1
H48C H 0.464109 1.195789 0.619738 0.251 Uiso 0.5 1 calc R U P G 1
C47D C 0.4458(8) 1.1801(7) 0.6762(6) 0.151(4) Uiso 0.5 1 d D U P G 2
H47C H 0.479003 1.171395 0.639033 0.181 Uiso 0.5 1 calc R U P G 2
H47D H 0.411779 1.130741 0.677106 0.181 Uiso 0.5 1 calc R U P G 2
C48D C 0.3856(6) 1.2449(5) 0.6596(5) 0.112(3) Uiso 0.5 1 d D U P G 2
H48D H 0.349399 1.230231 0.616766 0.167 Uiso 0.5 1 calc R U P G 2
H48E H 0.349908 1.253329 0.694571 0.167 Uiso 0.5 1 calc R U P G 2
H48F H 0.417489 1.294199 0.656295 0.167 Uiso 0.5 1 calc R U P G 2
C47B C 0.7033(5) 1.1556(6) 0.7069(4) 0.096(3) Uiso 0.5 1 d D U P H 1
H47E H 0.662552 1.130560 0.669155 0.116 Uiso 0.5 1 calc R U P H 1
H47F H 0.712466 1.211720 0.697227 0.116 Uiso 0.5 1 calc R U P H 1
C48B C 0.7795(7) 1.1168(7) 0.7087(7) 0.112(3) Uiso 0.5 1 d D U P H 1
H48G H 0.800077 1.120188 0.666011 0.169 Uiso 0.5 1 calc R U P H 1
H48H H 0.821390 1.142039 0.744803 0.169 Uiso 0.5 1 calc R U P H 1
H48I H 0.771325 1.060632 0.716646 0.169 Uiso 0.5 1 calc R U P H 1
C47E C 0.7057(5) 1.1880(5) 0.7221(4) 0.0780(19) Uiso 0.5 1 d D U P H 2
H47G H 0.668617 1.184923 0.678082 0.094 Uiso 0.5 1 calc R U P H 2
H47H H 0.721521 1.244704 0.735151 0.094 Uiso 0.5 1 calc R U P H 2
C48E C 0.7801(8) 1.1427(8) 0.7181(9) 0.147(5) Uiso 0.5 1 d D U P H 2
H48J H 0.811066 1.163723 0.684935 0.221 Uiso 0.5 1 calc R U P H 2
H48K H 0.816631 1.146264 0.761792 0.221 Uiso 0.5 1 calc R U P H 2
H48L H 0.763904 1.086683 0.704913 0.221 Uiso 0.5 1 calc R U P H 2
C49C C 0.7420(2) 0.97693(17) 0.85267(15) 0.0669(7) Uani 1 1 d . . . . .
C51C C 0.8896(2) 0.9247(2) 0.85555(19) 0.0888(10) Uani 1 1 d . . . . .
C52C C 0.8874(3) 0.9083(3) 0.7799(2) 0.1433(18) Uani 1 1 d . . . . .
H52C H 0.927763 0.866052 0.771612 0.215 Uiso 1 1 calc R U . . .
H52D H 0.829804 0.891185 0.758902 0.215 Uiso 1 1 calc R U . . .
H52E H 0.903409 0.957152 0.760936 0.215 Uiso 1 1 calc R U . . .
C53C C 0.9753(3) 0.9627(3) 0.8885(3) 0.166(2) Uani 1 1 d . . . . .
H53C H 1.021222 0.924989 0.883260 0.250 Uiso 1 1 calc R U . . .
H53D H 0.985415 1.011606 0.867202 0.250 Uiso 1 1 calc R U . . .
H53E H 0.974140 0.975666 0.936113 0.250 Uiso 1 1 calc R U . . .
C54C C 0.8683(3) 0.8488(3) 0.8866(3) 0.1478(19) Uani 1 1 d . . . . .
H54A H 0.909275 0.807396 0.877808 0.222 Uiso 1 1 calc R U . . .
H54B H 0.871259 0.859915 0.934842 0.222 Uiso 1 1 calc R U . . .
H54C H 0.810603 0.830252 0.866988 0.222 Uiso 1 1 calc R 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'
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
C13 S12 C11 91.9(2) . . ?
O1 P1 O1B 117.05(14) . . ?
O1 P1 O1A 113.61(14) . . ?
O1B P1 O1A 102.42(14) . . ?
O1 P1 C2 114.17(12) . . ?
O1B P1 C2 101.82(13) . . ?
O1A P1 C2 106.28(13) . . ?
C2D O1A P1 126.3(7) . . ?
C2A O1A P1 119.1(6) . . ?
C2B O1B P1 130.0(12) . . ?
C2E O1B P1 117.0(12) . . ?
C4C O5C C6C 121.1(3) . . ?
C4C N4 C3 117.3(2) . . ?
C4C N4 C5 122.3(3) . . ?
C3 N4 C5 115.4(2) . . ?
C10 N9 C2 121.0(2) . . ?
N9 C2 C3 110.2(2) . . ?
N9 C2 P1 108.4(2) . . ?
C3 C2 P1 112.60(18) . . ?
N4 C3 C8 109.1(2) . . ?
N4 C3 C2 111.5(2) . . ?
C8 C3 C2 112.9(2) . . ?
N4 C5 C6 110.4(2) . . ?
C5 C6 C7 110.0(3) . . ?
C8 C7 C6 110.7(3) . . ?
C7 C8 C3 113.4(3) . . ?
O10 C10 N9 123.3(3) . . ?
O10 C10 C11 120.8(3) . . ?
N9 C10 C11 115.8(3) . . ?
C15 C11 C10 131.7(3) . . ?
C15 C11 S12 110.8(3) . . ?
C10 C11 S12 117.5(3) . . ?
C14 C13 S12 111.8(3) . . ?
C13 C14 C15 113.0(4) . . ?
C11 C15 C14 112.5(4) . . ?
C3A C2A O1A 111.9(16) . . ?
O1A C2D C3D 101.4(13) . . ?
O1B C2B C3B 110.4(17) . . ?
O1B C2E C3E 107.0(18) . . ?
O4C C4C O5C 125.2(3) . . ?
O4C C4C N4 124.4(3) . . ?
O5C C4C N4 110.3(3) . . ?
O5C C6C C9C 110.9(3) . . ?
O5C C6C C7C 109.4(4) . . ?
C9C C6C C7C 110.7(4) . . ?
O5C C6C C8C 101.1(3) . . ?
C9C C6C C8C 112.1(5) . . ?
C7C C6C C8C 112.3(5) . . ?
C28 S27 C26 92.09(19) . . ?
O16 P16 O16B 115.94(13) . . ?
O16 P16 O16A 114.57(13) . . ?
O16B P16 O16A 102.79(14) . . ?
O16 P16 C17 115.19(12) . . ?
O16B P16 C17 101.88(12) . . ?
O16A P16 C17 104.76(13) . . ?
C17D O16A P16 124.7(11) . . ?
C17A O16A P16 125.6(10) . . ?
C17E O16B P16 119.9(10) . . ?
C17B O16B P16 126.7(10) . . ?
C19C O20C C21C 121.4(3) . . ?
C19C N19 C18 116.9(2) . . ?
C19C N19 C20 121.6(3) . . ?
C18 N19 C20 114.3(2) . . ?
C25 N24 C17 120.1(3) . . ?
N24 C17 C18 108.9(2) . . ?
N24 C17 P16 110.85(18) . . ?
C18 C17 P16 113.53(18) . . ?
N19 C18 C23 108.8(2) . . ?
N19 C18 C17 112.9(2) . . ?
C23 C18 C17 111.8(2) . . ?
N19 C20 C21 110.6(3) . . ?
C22 C21 C20 111.4(3) . . ?
C23 C22 C21 111.0(3) . . ?
C22 C23 C18 112.6(3) . . ?
O25 C25 N24 122.1(3) . . ?
O25 C25 C26 120.7(3) . . ?
N24 C25 C26 117.1(3) . . ?
C30 C26 C25 131.4(3) . . ?
C30 C26 S27 110.5(3) . . ?
C25 C26 S27 117.9(3) . . ?
C29 C28 S27 113.6(3) . . ?
C28 C29 C30 111.9(4) . . ?
C26 C30 C29 111.9(4) . . ?
C18A C17A O16A 112.3(14) . . ?
C18D C17D O16A 115.2(15) . . ?
C18B C17B O16B 114.8(15) . . ?
O16B C17E C18E 106.1(14) . . ?
O19C C19C O20C 124.7(3) . . ?
O19C C19C N19 124.2(3) . . ?
O20C C19C N19 111.1(3) . . ?
O20C C21C C22C 110.9(3) . . ?
O20C C21C C24C 108.7(3) . . ?
C22C C21C C24C 111.6(4) . . ?
O20C C21C C23C 101.4(3) . . ?
C22C C21C C23C 112.1(4) . . ?
C24C C21C C23C 111.6(4) . . ?
C43 S42 C41 91.80(19) . . ?
O31 P31 O31A 114.36(14) . . ?
O31 P31 O31B 115.70(15) . . ?
O31A P31 O31B 102.89(15) . . ?
O31 P31 C32 114.64(13) . . ?
O31A P31 C32 105.45(13) . . ?
O31B P31 C32 102.28(14) . . ?
C32D O31A P31 123.0(10) . . ?
C32A O31A P31 123.5(10) . . ?
C32E O31B P31 115.0(8) . . ?
C32B O31B P31 131.7(8) . . ?
C34C O35C C36C 121.5(2) . . ?
C34C N34 C33 117.7(2) . . ?
C34C N34 C35 122.4(2) . . ?
C33 N34 C35 113.8(2) . . ?
C40 N39 C32 120.6(2) . . ?
N39 C32 C33 111.1(2) . . ?
N39 C32 P31 110.06(18) . . ?
C33 C32 P31 112.16(19) . . ?
N34 C33 C38 108.7(2) . . ?
N34 C33 C32 110.6(2) . . ?
C38 C33 C32 114.4(2) . . ?
N34 C35 C36 110.4(3) . . ?
C37 C36 C35 111.3(3) . . ?
C36 C37 C38 110.8(3) . . ?
C37 C38 C33 112.8(3) . . ?
O40 C40 N39 122.9(3) . . ?
O40 C40 C41 120.4(3) . . ?
N39 C40 C41 116.7(3) . . ?
C45 C41 C40 131.9(3) . . ?
C45 C41 S42 110.5(2) . . ?
C40 C41 S42 117.6(2) . . ?
C44 C43 S42 112.7(3) . . ?
C43 C44 C45 112.1(4) . . ?
C41 C45 C44 112.8(3) . . ?
C33A C32A O31A 115.0(14) . . ?
C33D C32D O31A 115.4(14) . . ?
C33B C32B O31B 103.2(14) . . ?
C33E C32E O31B 117.8(17) . . ?
O34C C34C N34 124.4(3) . . ?
O34C C34C O35C 124.7(3) . . ?
N34 C34C O35C 110.9(2) . . ?
O35C C36C C39C 111.2(3) . . ?
O35C C36C C38C 101.7(3) . . ?
C39C C36C C38C 111.2(3) . . ?
O35C C36C C37C 108.2(3) . . ?
C39C C36C C37C 112.6(4) . . ?
C38C C36C C37C 111.3(3) . . ?
O46 P46 O46B 116.69(14) . . ?
O46 P46 O46A 114.28(14) . . ?
O46B P46 O46A 102.58(14) . . ?
O46 P46 C47 114.95(13) . . ?
O46B P46 C47 101.59(13) . . ?
O46A P46 C47 105.02(13) . . ?
C58 S57 C56 91.6(2) . . ?
C47A O46A P46 125.0(4) . . ?
C47D O46A P46 119.9(5) . . ?
C47E O46B P46 129.4(4) . . ?
C47B O46B P46 115.7(4) . . ?
C49C O50C C51C 122.1(2) . . ?
C49C N49 C48 118.4(2) . . ?
C49C N49 C50 122.8(2) . . ?
C48 N49 C50 114.9(2) . . ?
C55 N54 C47 121.1(2) . . ?
N54 C47 C48 111.1(2) . . ?
N54 C47 P46 109.10(19) . . ?
C48 C47 P46 112.55(18) . . ?
N49 C48 C53 109.3(2) . . ?
N49 C48 C47 111.4(2) . . ?
C53 C48 C47 113.1(2) . . ?
N49 C50 C51 110.2(2) . . ?
C52 C51 C50 110.8(3) . . ?
C51 C52 C53 110.9(3) . . ?
C52 C53 C48 113.0(3) . . ?
O55 C55 N54 122.7(3) . . ?
O55 C55 C56 120.7(3) . . ?
N54 C55 C56 116.6(3) . . ?
C60 C56 C55 131.0(3) . . ?
C60 C56 S57 111.5(3) . . ?
C55 C56 S57 117.5(3) . . ?
C59 C58 S57 112.2(3) . . ?
C58 C59 C60 112.9(4) . . ?
C56 C60 C59 111.8(4) . . ?
O46A C47A C48A 100.2(8) . . ?
C48D C47D O46A 119.3(8) . . ?
C48B C47B O46B 116.4(8) . . ?
C48E C47E O46B 108.6(9) . . ?
O49C C49C O50C 124.4(3) . . ?
O49C C49C N49 124.5(3) . . ?
O50C C49C N49 111.1(2) . . ?
O50C C51C C54C 110.7(3) . . ?
O50C C51C C53C 102.4(3) . . ?
C54C C51C C53C 112.9(4) . . ?
O50C C51C C52C 109.4(3) . . ?
C54C C51C C52C 110.5(4) . . ?
C53C C51C C52C 110.7(4) . . ?
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
S12 C13 1.683(5) . ?
S12 C11 1.708(3) . ?
P1 O1 1.463(2) . ?
P1 O1B 1.559(2) . ?
P1 O1A 1.569(2) . ?
P1 C2 1.814(3) . ?
O10 C10 1.219(4) . ?
O1A C2D 1.398(11) . ?
O1A C2A 1.501(10) . ?
O1B C2B 1.444(11) . ?
O1B C2E 1.458(12) . ?
O4C C4C 1.203(3) . ?
O5C C4C 1.339(4) . ?
O5C C6C 1.462(4) . ?
N4 C4C 1.359(3) . ?
N4 C3 1.458(3) . ?
N4 C5 1.470(3) . ?
N9 C10 1.347(3) . ?
N9 C2 1.457(3) . ?
C2 C3 1.537(4) . ?
C3 C8 1.527(4) . ?
C5 C6 1.516(5) . ?
C6 C7 1.521(5) . ?
C7 C8 1.505(5) . ?
C10 C11 1.476(4) . ?
C11 C15 1.333(5) . ?
C13 C14 1.322(6) . ?
C14 C15 1.412(5) . ?
C2A C3A 1.494(14) . ?
C2D C3D 1.474(15) . ?
C2B C3B 1.459(19) . ?
C2E C3E 1.459(19) . ?
C6C C9C 1.493(6) . ?
C6C C7C 1.503(6) . ?
C6C C8C 1.515(6) . ?
S27 C28 1.651(5) . ?
S27 C26 1.710(3) . ?
P16 O16 1.4543(19) . ?
P16 O16B 1.556(2) . ?
P16 O16A 1.561(2) . ?
P16 C17 1.806(3) . ?
O25 C25 1.224(4) . ?
O16A C17D 1.393(11) . ?
O16A C17A 1.431(10) . ?
O16B C17E 1.429(12) . ?
O16B C17B 1.430(11) . ?
O19C C19C 1.197(3) . ?
O20C C19C 1.349(4) . ?
O20C C21C 1.470(4) . ?
N19 C19C 1.359(4) . ?
N19 C18 1.466(3) . ?
N19 C20 1.472(3) . ?
N24 C25 1.355(3) . ?
N24 C17 1.443(4) . ?
C17 C18 1.553(3) . ?
C18 C23 1.530(4) . ?
C20 C21 1.517(5) . ?
C21 C22 1.517(5) . ?
C22 C23 1.505(4) . ?
C25 C26 1.461(5) . ?
C26 C30 1.349(5) . ?
C28 C29 1.321(5) . ?
C29 C30 1.424(5) . ?
C17A C18A 1.386(11) . ?
C17D C18D 1.380(12) . ?
C17B C18B 1.425(17) . ?
C17E C18E 1.430(17) . ?
C21C C22C 1.503(6) . ?
C21C C24C 1.517(6) . ?
C21C C23C 1.521(6) . ?
S42 C43 1.682(5) . ?
S42 C41 1.706(3) . ?
P31 O31 1.456(2) . ?
P31 O31A 1.555(2) . ?
P31 O31B 1.558(2) . ?
P31 C32 1.815(3) . ?
O40 C40 1.233(3) . ?
O31A C32D 1.392(12) . ?
O31A C32A 1.465(11) . ?
O31B C32E 1.484(12) . ?
O31B C32B 1.508(12) . ?
O34C C34C 1.200(3) . ?
O35C C34C 1.352(3) . ?
O35C C36C 1.465(3) . ?
N34 C34C 1.350(3) . ?
N34 C33 1.468(3) . ?
N34 C35 1.486(4) . ?
N39 C40 1.339(3) . ?
N39 C32 1.449(3) . ?
C32 C33 1.543(4) . ?
C33 C38 1.524(4) . ?
C35 C36 1.519(6) . ?
C36 C37 1.503(5) . ?
C37 C38 1.506(5) . ?
C40 C41 1.467(4) . ?
C41 C45 1.354(4) . ?
C43 C44 1.330(5) . ?
C44 C45 1.407(5) . ?
C32A C33A 1.355(13) . ?
C32D C33D 1.356(13) . ?
C32B C33B 1.363(17) . ?
C32E C33E 1.345(16) . ?
C36C C39C 1.506(5) . ?
C36C C38C 1.507(4) . ?
C36C C37C 1.511(5) . ?
P46 O46 1.453(2) . ?
P46 O46B 1.557(2) . ?
P46 O46A 1.566(2) . ?
P46 C47 1.818(3) . ?
S57 C58 1.691(5) . ?
S57 C56 1.706(3) . ?
O55 C55 1.234(4) . ?
O46A C47A 1.393(7) . ?
O46A C47D 1.470(10) . ?
O46B C47E 1.407(7) . ?
O46B C47B 1.523(8) . ?
O49C C49C 1.213(3) . ?
O50C C49C 1.340(3) . ?
O50C C51C 1.457(4) . ?
N49 C49C 1.344(3) . ?
N49 C48 1.461(3) . ?
N49 C50 1.473(3) . ?
N54 C55 1.345(4) . ?
N54 C47 1.452(3) . ?
C47 C48 1.539(4) . ?
C48 C53 1.521(4) . ?
C50 C51 1.519(4) . ?
C51 C52 1.504(5) . ?
C52 C53 1.511(5) . ?
C55 C56 1.472(4) . ?
C56 C60 1.354(5) . ?
C58 C59 1.332(6) . ?
C59 C60 1.416(5) . ?
C47A C48A 1.504(11) . ?
C47D C48D 1.444(11) . ?
C47B C48B 1.345(10) . ?
C47E C48E 1.387(11) . ?
C51C C54C 1.489(5) . ?
C51C C53C 1.504(5) . ?
C51C C52C 1.507(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9 O16 0.908(17) 1.946(19) 2.834(3) 166(3) . yes
N24 H24 O1 0.886(17) 2.080(19) 2.927(3) 160(3) . yes
N39 H39 O46 0.866(17) 2.041(18) 2.886(3) 165(3) . yes
N54 H54 O31 0.905(17) 1.980(18) 2.865(3) 165(3) . yes
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
O1 P1 O1A C2D 36.6(7) . . . . ?
O1B P1 O1A C2D 163.8(7) . . . . ?
C2 P1 O1A C2D -89.7(7) . . . . ?
O1 P1 O1A C2A 5.5(7) . . . . ?
O1B P1 O1A C2A 132.7(7) . . . . ?
C2 P1 O1A C2A -120.9(7) . . . . ?
O1 P1 O1B C2B 61.6(10) . . . . ?
O1A P1 O1B C2B -63.4(10) . . . . ?
C2 P1 O1B C2B -173.2(10) . . . . ?
O1 P1 O1B C2E 47.5(9) . . . . ?
O1A P1 O1B C2E -77.4(9) . . . . ?
C2 P1 O1B C2E 172.8(9) . . . . ?
C10 N9 C2 C3 115.8(3) . . . . ?
C10 N9 C2 P1 -120.6(3) . . . . ?
O1 P1 C2 N9 -73.0(2) . . . . ?
O1B P1 C2 N9 159.94(18) . . . . ?
O1A P1 C2 N9 53.1(2) . . . . ?
O1 P1 C2 C3 49.2(2) . . . . ?
O1B P1 C2 C3 -77.9(2) . . . . ?
O1A P1 C2 C3 175.26(19) . . . . ?
C4C N4 C3 C8 101.4(3) . . . . ?
C5 N4 C3 C8 -54.3(3) . . . . ?
C4C N4 C3 C2 -133.2(3) . . . . ?
C5 N4 C3 C2 71.1(3) . . . . ?
N9 C2 C3 N4 -179.1(2) . . . . ?
P1 C2 C3 N4 59.7(3) . . . . ?
N9 C2 C3 C8 -55.9(3) . . . . ?
P1 C2 C3 C8 -177.1(2) . . . . ?
C4C N4 C5 C6 -96.5(3) . . . . ?
C3 N4 C5 C6 57.8(3) . . . . ?
N4 C5 C6 C7 -55.8(4) . . . . ?
C5 C6 C7 C8 54.7(4) . . . . ?
C6 C7 C8 C3 -53.7(4) . . . . ?
N4 C3 C8 C7 51.8(4) . . . . ?
C2 C3 C8 C7 -72.7(4) . . . . ?
C2 N9 C10 O10 3.6(5) . . . . ?
C2 N9 C10 C11 -175.8(3) . . . . ?
O10 C10 C11 C15 166.7(4) . . . . ?
N9 C10 C11 C15 -13.9(5) . . . . ?
O10 C10 C11 S12 -12.0(4) . . . . ?
N9 C10 C11 S12 167.4(2) . . . . ?
C13 S12 C11 C15 -0.5(3) . . . . ?
C13 S12 C11 C10 178.5(3) . . . . ?
C11 S12 C13 C14 0.5(4) . . . . ?
S12 C13 C14 C15 -0.5(6) . . . . ?
C10 C11 C15 C14 -178.5(4) . . . . ?
S12 C11 C15 C14 0.3(4) . . . . ?
C13 C14 C15 C11 0.1(6) . . . . ?
P1 O1A C2A C3A -168.4(12) . . . . ?
P1 O1A C2D C3D -132.8(12) . . . . ?
P1 O1B C2B C3B -98.2(19) . . . . ?
P1 O1B C2E C3E -141(2) . . . . ?
C6C O5C C4C O4C -6.5(5) . . . . ?
C6C O5C C4C N4 173.5(3) . . . . ?
C3 N4 C4C O4C 14.4(4) . . . . ?
C5 N4 C4C O4C 168.3(3) . . . . ?
C3 N4 C4C O5C -165.6(2) . . . . ?
C5 N4 C4C O5C -11.7(4) . . . . ?
C4C O5C C6C C9C -55.0(5) . . . . ?
C4C O5C C6C C7C 67.3(5) . . . . ?
C4C O5C C6C C8C -174.0(4) . . . . ?
O16 P16 O16A C17D -17.0(11) . . . . ?
O16B P16 O16A C17D -143.7(11) . . . . ?
C17 P16 O16A C17D 110.2(11) . . . . ?
O16 P16 O16A C17A 4.2(10) . . . . ?
O16B P16 O16A C17A -122.5(9) . . . . ?
C17 P16 O16A C17A 131.3(9) . . . . ?
O16 P16 O16B C17E -34.8(12) . . . . ?
O16A P16 O16B C17E 91.0(12) . . . . ?
C17 P16 O16B C17E -160.7(12) . . . . ?
O16 P16 O16B C17B -49.4(13) . . . . ?
O16A P16 O16B C17B 76.4(13) . . . . ?
C17 P16 O16B C17B -175.3(13) . . . . ?
C25 N24 C17 C18 -108.0(3) . . . . ?
C25 N24 C17 P16 126.4(2) . . . . ?
O16 P16 C17 N24 73.1(2) . . . . ?
O16B P16 C17 N24 -160.55(18) . . . . ?
O16A P16 C17 N24 -53.7(2) . . . . ?
O16 P16 C17 C18 -49.9(2) . . . . ?
O16B P16 C17 C18 76.5(2) . . . . ?
O16A P16 C17 C18 -176.7(2) . . . . ?
C19C N19 C18 C23 -93.9(3) . . . . ?
C20 N19 C18 C23 56.9(3) . . . . ?
C19C N19 C18 C17 141.3(2) . . . . ?
C20 N19 C18 C17 -67.9(3) . . . . ?
N24 C17 C18 N19 179.2(2) . . . . ?
P16 C17 C18 N19 -56.8(3) . . . . ?
N24 C17 C18 C23 56.0(3) . . . . ?
P16 C17 C18 C23 180.0(2) . . . . ?
C19C N19 C20 C21 91.7(4) . . . . ?
C18 N19 C20 C21 -57.6(3) . . . . ?
N19 C20 C21 C22 53.7(4) . . . . ?
C20 C21 C22 C23 -52.5(4) . . . . ?
C21 C22 C23 C18 53.4(4) . . . . ?
N19 C18 C23 C22 -54.4(3) . . . . ?
C17 C18 C23 C22 71.1(3) . . . . ?
C17 N24 C25 O25 -15.3(4) . . . . ?
C17 N24 C25 C26 162.6(2) . . . . ?
O25 C25 C26 C30 174.3(4) . . . . ?
N24 C25 C26 C30 -3.6(5) . . . . ?
O25 C25 C26 S27 0.5(4) . . . . ?
N24 C25 C26 S27 -177.4(2) . . . . ?
C28 S27 C26 C30 1.6(3) . . . . ?
C28 S27 C26 C25 176.6(3) . . . . ?
C26 S27 C28 C29 -1.6(4) . . . . ?
S27 C28 C29 C30 1.2(6) . . . . ?
C25 C26 C30 C29 -175.3(4) . . . . ?
S27 C26 C30 C29 -1.2(5) . . . . ?
C28 C29 C30 C26 0.0(6) . . . . ?
P16 O16A C17A C18A 131.4(11) . . . . ?
P16 O16A C17D C18D 141.2(13) . . . . ?
P16 O16B C17B C18B 115.8(15) . . . . ?
P16 O16B C17E C18E 163.6(12) . . . . ?
C21C O20C C19C O19C 9.2(5) . . . . ?
C21C O20C C19C N19 -172.5(3) . . . . ?
C18 N19 C19C O19C -19.0(4) . . . . ?
C20 N19 C19C O19C -167.5(3) . . . . ?
C18 N19 C19C O20C 162.7(2) . . . . ?
C20 N19 C19C O20C 14.2(4) . . . . ?
C19C O20C C21C C22C 54.5(5) . . . . ?
C19C O20C C21C C24C -68.6(4) . . . . ?
C19C O20C C21C C23C 173.8(3) . . . . ?
O31 P31 O31A C32D -21.3(11) . . . . ?
O31B P31 O31A C32D -147.5(11) . . . . ?
C32 P31 O31A C32D 105.6(11) . . . . ?
O31 P31 O31A C32A 6.9(9) . . . . ?
O31B P31 O31A C32A -119.4(9) . . . . ?
C32 P31 O31A C32A 133.8(9) . . . . ?
O31 P31 O31B C32E -41.8(9) . . . . ?
O31A P31 O31B C32E 83.6(8) . . . . ?
C32 P31 O31B C32E -167.2(8) . . . . ?
O31 P31 O31B C32B -57.1(10) . . . . ?
O31A P31 O31B C32B 68.4(9) . . . . ?
C32 P31 O31B C32B 177.6(9) . . . . ?
C40 N39 C32 C33 -114.8(3) . . . . ?
C40 N39 C32 P31 120.4(2) . . . . ?
O31 P31 C32 N39 78.6(2) . . . . ?
O31A P31 C32 N39 -48.1(2) . . . . ?
O31B P31 C32 N39 -155.34(19) . . . . ?
O31 P31 C32 C33 -45.6(2) . . . . ?
O31A P31 C32 C33 -172.27(19) . . . . ?
O31B P31 C32 C33 80.4(2) . . . . ?
C34C N34 C33 C38 -96.7(3) . . . . ?
C35 N34 C33 C38 56.6(3) . . . . ?
C34C N34 C33 C32 136.9(3) . . . . ?
C35 N34 C33 C32 -69.8(3) . . . . ?
N39 C32 C33 N34 169.1(2) . . . . ?
P31 C32 C33 N34 -67.3(3) . . . . ?
N39 C32 C33 C38 45.9(3) . . . . ?
P31 C32 C33 C38 169.5(2) . . . . ?
C34C N34 C35 C36 94.5(4) . . . . ?
C33 N34 C35 C36 -57.4(4) . . . . ?
N34 C35 C36 C37 54.3(4) . . . . ?
C35 C36 C37 C38 -53.4(4) . . . . ?
C36 C37 C38 C33 54.5(4) . . . . ?
N34 C33 C38 C37 -54.9(3) . . . . ?
C32 C33 C38 C37 69.3(3) . . . . ?
C32 N39 C40 O40 -8.2(4) . . . . ?
C32 N39 C40 C41 171.0(2) . . . . ?
O40 C40 C41 C45 -170.0(3) . . . . ?
N39 C40 C41 C45 10.8(5) . . . . ?
O40 C40 C41 S42 10.4(4) . . . . ?
N39 C40 C41 S42 -168.8(2) . . . . ?
C43 S42 C41 C45 -0.8(3) . . . . ?
C43 S42 C41 C40 178.8(3) . . . . ?
C41 S42 C43 C44 0.5(4) . . . . ?
S42 C43 C44 C45 0.0(5) . . . . ?
C40 C41 C45 C44 -178.6(3) . . . . ?
S42 C41 C45 C44 1.0(4) . . . . ?
C43 C44 C45 C41 -0.6(5) . . . . ?
P31 O31A C32A C33A 132.6(14) . . . . ?
P31 O31A C32D C33D 131.7(16) . . . . ?
P31 O31B C32B C33B 97.8(15) . . . . ?
P31 O31B C32E C33E 155.7(15) . . . . ?
C33 N34 C34C O34C -9.9(5) . . . . ?
C35 N34 C34C O34C -160.7(4) . . . . ?
C33 N34 C34C O35C 170.8(3) . . . . ?
C35 N34 C34C O35C 19.9(4) . . . . ?
C36C O35C C34C O34C 10.4(5) . . . . ?
C36C O35C C34C N34 -170.3(3) . . . . ?
C34C O35C C36C C39C -62.6(4) . . . . ?
C34C O35C C36C C38C 178.9(3) . . . . ?
C34C O35C C36C C37C 61.6(4) . . . . ?
O46 P46 O46A C47A 36.2(5) . . . . ?
O46B P46 O46A C47A 163.5(5) . . . . ?
C47 P46 O46A C47A -90.7(5) . . . . ?
O46 P46 O46A C47D -2.7(7) . . . . ?
O46B P46 O46A C47D 124.5(7) . . . . ?
C47 P46 O46A C47D -129.6(7) . . . . ?
O46 P46 O46B C47E 60.7(5) . . . . ?
O46A P46 O46B C47E -65.1(5) . . . . ?
C47 P46 O46B C47E -173.5(5) . . . . ?
O46 P46 O46B C47B 38.9(4) . . . . ?
O46A P46 O46B C47B -86.8(4) . . . . ?
C47 P46 O46B C47B 164.7(4) . . . . ?
C55 N54 C47 C48 113.1(3) . . . . ?
C55 N54 C47 P46 -122.2(2) . . . . ?
O46 P46 C47 N54 -74.7(2) . . . . ?
O46B P46 C47 N54 158.36(18) . . . . ?
O46A P46 C47 N54 51.8(2) . . . . ?
O46 P46 C47 C48 49.2(2) . . . . ?
O46B P46 C47 C48 -77.8(2) . . . . ?
O46A P46 C47 C48 175.66(19) . . . . ?
C49C N49 C48 C53 103.4(3) . . . . ?
C50 N49 C48 C53 -55.1(3) . . . . ?
C49C N49 C48 C47 -130.9(3) . . . . ?
C50 N49 C48 C47 70.6(3) . . . . ?
N54 C47 C48 N49 -175.8(2) . . . . ?
P46 C47 C48 N49 61.5(3) . . . . ?
N54 C47 C48 C53 -52.2(3) . . . . ?
P46 C47 C48 C53 -174.9(2) . . . . ?
C49C N49 C50 C51 -100.1(3) . . . . ?
C48 N49 C50 C51 57.3(3) . . . . ?
N49 C50 C51 C52 -55.2(4) . . . . ?
C50 C51 C52 C53 54.2(4) . . . . ?
C51 C52 C53 C48 -53.6(4) . . . . ?
N49 C48 C53 C52 52.4(4) . . . . ?
C47 C48 C53 C52 -72.2(4) . . . . ?
C47 N54 C55 O55 2.9(5) . . . . ?
C47 N54 C55 C56 -176.6(3) . . . . ?
O55 C55 C56 C60 166.7(3) . . . . ?
N54 C55 C56 C60 -13.8(5) . . . . ?
O55 C55 C56 S57 -12.4(4) . . . . ?
N54 C55 C56 S57 167.1(2) . . . . ?
C58 S57 C56 C60 -0.3(3) . . . . ?
C58 S57 C56 C55 178.9(3) . . . . ?
C56 S57 C58 C59 0.4(3) . . . . ?
S57 C58 C59 C60 -0.3(5) . . . . ?
C55 C56 C60 C59 -178.9(3) . . . . ?
S57 C56 C60 C59 0.2(4) . . . . ?
C58 C59 C60 C56 0.0(5) . . . . ?
P46 O46A C47A C48A -123.6(7) . . . . ?
P46 O46A C47D C48D 175.0(9) . . . . ?
P46 O46B C47B C48B -120.5(8) . . . . ?
P46 O46B C47E C48E -117.3(8) . . . . ?
C51C O50C C49C O49C -12.0(5) . . . . ?
C51C O50C C49C N49 169.7(3) . . . . ?
C48 N49 C49C O49C 13.0(4) . . . . ?
C50 N49 C49C O49C 169.7(3) . . . . ?
C48 N49 C49C O50C -168.7(2) . . . . ?
C50 N49 C49C O50C -12.0(4) . . . . ?
C49C O50C C51C C54C -52.6(5) . . . . ?
C49C O50C C51C C53C -173.1(3) . . . . ?
C49C O50C C51C C52C 69.4(4) . . . . ?
