#------------------------------------------------------------------------------
#$Date: 2023-08-03 03:00:19 +0300 (Thu, 03 Aug 2023) $
#$Revision: 285432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/71/7247137.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_7247137
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         '2(C24 H35 N2 O6 P S), 0.5(C6 H12)'
_chemical_formula_sum            'C51 H76 N4 O12 P2 S2'
_chemical_formula_weight         1063.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 96.648(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   48.4808(11)
_cell_length_b                   12.1659(6)
_cell_length_c                   18.9571(5)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.4070
_cell_measurement_theta_min      3.6340
_cell_volume                     11106.0(7)
_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      120(2)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19805
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.417
_diffrn_reflns_theta_min         3.672
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prism
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         10670
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0687
_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)+(0.0903P)²+16.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7242
_reflns_number_total             10670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3md00286a2.cif
_cod_data_source_block           4h-2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247137
_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   0.816
_shelx_estimated_absorpt_t_max   0.877
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S13 S 0.61463(2) 0.62321(12) 1.01445(4) 0.0659(3) Uani 1 1 d . . . . .
P1 P 0.59459(2) 0.82855(10) 0.67463(4) 0.0533(3) Uani 1 1 d . . . . .
O1 O 0.62172(5) 0.7889(3) 0.66083(15) 0.0750(10) Uani 1 1 d . . . . .
O10 O 0.54209(5) 0.7138(3) 0.82091(12) 0.0687(9) Uani 1 1 d . . . . .
O1A O 0.59488(6) 0.9245(3) 0.72973(14) 0.0695(8) Uani 1 1 d D U . . .
O1B O 0.57480(6) 0.8735(3) 0.60944(13) 0.0672(8) Uani 1 1 d D U . . .
O4C O 0.58934(4) 0.4510(3) 0.75949(11) 0.0533(7) Uani 1 1 d . . . . .
O5C O 0.54472(4) 0.4034(2) 0.77046(11) 0.0507(7) Uani 1 1 d . . . . .
N4 N 0.55316(5) 0.5374(3) 0.69512(12) 0.0407(7) Uani 1 1 d . . . . .
N9 N 0.58403(5) 0.7037(3) 0.78111(13) 0.0477(8) Uani 1 1 d D . . . .
H9 H 0.6019(5) 0.685(3) 0.793(2) 0.057 Uiso 1 1 d D U . . .
C2 C 0.57314(6) 0.7221(3) 0.70728(15) 0.0447(8) Uani 1 1 d . . . . .
H2 H 0.553814 0.751298 0.706097 0.054 Uiso 1 1 calc R U . . .
C3 C 0.57188(6) 0.6144(3) 0.66471(15) 0.0412(8) Uani 1 1 d . . . . .
H3 H 0.590893 0.581384 0.671035 0.049 Uiso 1 1 calc R U . . .
C5 C 0.52317(6) 0.5572(3) 0.67947(15) 0.0425(8) Uani 1 1 d . . . . .
H5A H 0.518225 0.626320 0.702549 0.051 Uiso 1 1 calc R U . . .
H5B H 0.512805 0.496361 0.698972 0.051 Uiso 1 1 calc R U . . .
C6 C 0.51493(6) 0.5655(3) 0.59926(15) 0.0456(8) Uani 1 1 d . . . . .
H6A H 0.517834 0.493585 0.576777 0.055 Uiso 1 1 calc R U . . .
H6B H 0.494993 0.584493 0.589607 0.055 Uiso 1 1 calc R U . . .
C7 C 0.53231(7) 0.6531(3) 0.56771(16) 0.0468(8) Uani 1 1 d . . . . .
H7A H 0.528504 0.725883 0.587826 0.056 Uiso 1 1 calc R U . . .
H7B H 0.527336 0.656418 0.515607 0.056 Uiso 1 1 calc R U . . .
C8 C 0.56310(7) 0.6252(3) 0.58471(15) 0.0452(8) Uani 1 1 d . . . . .
H8A H 0.574316 0.683400 0.565272 0.054 Uiso 1 1 calc R U . . .
H8B H 0.566969 0.555141 0.561138 0.054 Uiso 1 1 calc R U . . .
C10 C 0.56718(7) 0.7031(4) 0.83355(16) 0.0532(10) Uani 1 1 d . . . . .
C11 C 0.58071(7) 0.6843(4) 0.90706(15) 0.0480(9) Uani 1 1 d . . . . .
C12 C 0.60597(7) 0.6399(4) 0.92463(18) 0.0590(11) Uani 1 1 d . . . . .
H12 H 0.617941 0.619677 0.890508 0.071 Uiso 1 1 calc R U . . .
C14 C 0.58338(7) 0.6807(4) 1.03201(16) 0.0499(9) Uani 1 1 d . . . . .
C15 C 0.57433(8) 0.6970(4) 1.09866(17) 0.0590(11) Uani 1 1 d . . . . .
H15 H 0.585700 0.676818 1.140864 0.071 Uiso 1 1 calc R U . . .
C16 C 0.54872(8) 0.7428(4) 1.10163(17) 0.0620(12) Uani 1 1 d . . . . .
H16 H 0.542189 0.754070 1.146428 0.074 Uiso 1 1 calc R U . . .
C17 C 0.53207(8) 0.7731(4) 1.03980(18) 0.0576(10) Uani 1 1 d . . . . .
H17 H 0.514427 0.805414 1.043097 0.069 Uiso 1 1 calc R U . . .
C18 C 0.54086(7) 0.7569(4) 0.97362(17) 0.0506(9) Uani 1 1 d . . . . .
H18 H 0.529346 0.777667 0.931764 0.061 Uiso 1 1 calc R U . . .
C19 C 0.56687(7) 0.7094(3) 0.96913(15) 0.0456(8) Uani 1 1 d . . . . .
C2A C 0.61989(18) 0.9341(10) 0.7856(5) 0.067(2) Uani 0.55 1 d D U P A 1
H2A H 0.629454 0.862240 0.791752 0.081 Uiso 0.55 1 calc R U P A 1
H2B H 0.633162 0.988449 0.770199 0.081 Uiso 0.55 1 calc R U P A 1
C3A C 0.6109(2) 0.9680(12) 0.8514(5) 0.061(2) Uani 0.55 1 d D U P A 1
H3A H 0.627055 0.974260 0.887474 0.091 Uiso 0.55 1 calc R U P A 1
H3B H 0.601656 1.039513 0.845166 0.091 Uiso 0.55 1 calc R U P A 1
H3C H 0.597957 0.913618 0.866665 0.091 Uiso 0.55 1 calc R U P A 1
C2D C 0.6160(3) 0.9885(12) 0.7675(6) 0.074(3) Uani 0.45 1 d D U P A 2
H2E H 0.633688 0.977748 0.747213 0.089 Uiso 0.45 1 calc R U P A 2
H2F H 0.610973 1.067372 0.763513 0.089 Uiso 0.45 1 calc R U P A 2
C3D C 0.6189(4) 0.957(2) 0.8385(9) 0.105(5) Uani 0.45 1 d D U P A 2
H3G H 0.633548 1.000708 0.865127 0.157 Uiso 0.45 1 calc R U P A 2
H3H H 0.601374 0.968052 0.858338 0.157 Uiso 0.45 1 calc R U P A 2
H3I H 0.624023 0.878687 0.842085 0.157 Uiso 0.45 1 calc R U P A 2
C2B C 0.5800(2) 0.9565(9) 0.5575(4) 0.071(2) Uani 0.6 1 d D U P B 1
H2C H 0.598924 0.945698 0.543625 0.085 Uiso 0.6 1 calc R U P B 1
H2D H 0.579398 1.030126 0.579477 0.085 Uiso 0.6 1 calc R U P B 1
C3B C 0.5599(2) 0.9520(8) 0.4945(4) 0.075(2) Uani 0.6 1 d D U P B 1
H3D H 0.564239 1.009163 0.461002 0.113 Uiso 0.6 1 calc R U P B 1
H3E H 0.560773 0.879691 0.472019 0.113 Uiso 0.6 1 calc R U P B 1
H3F H 0.541251 0.964104 0.507865 0.113 Uiso 0.6 1 calc R U P B 1
C2E C 0.5875(4) 0.9702(13) 0.5799(7) 0.080(3) Uani 0.4 1 d D U P B 2
H2G H 0.579882 1.038572 0.598239 0.096 Uiso 0.4 1 calc R U P B 2
H2H H 0.607876 0.969658 0.593037 0.096 Uiso 0.4 1 calc R U P B 2
C3E C 0.5810(4) 0.9640(15) 0.5038(7) 0.099(4) Uani 0.4 1 d D U P B 2
H3J H 0.589117 1.027282 0.481728 0.149 Uiso 0.4 1 calc R U P B 2
H3K H 0.588661 0.895962 0.486370 0.149 Uiso 0.4 1 calc R U P B 2
H3L H 0.560799 0.964548 0.491547 0.149 Uiso 0.4 1 calc R U P B 2
C4C C 0.56447(6) 0.4640(4) 0.74355(14) 0.0462(9) Uani 1 1 d . . . . .
C6C C 0.55252(7) 0.3299(4) 0.83086(16) 0.0496(9) Uani 1 1 d . . . . .
C7C C 0.56517(8) 0.3961(4) 0.89399(16) 0.0552(10) Uani 1 1 d . . . . .
H7C H 0.570347 0.346671 0.934186 0.083 Uiso 1 1 calc R U . . .
H7D H 0.581739 0.434372 0.881690 0.083 Uiso 1 1 calc R U . . .
H7E H 0.551619 0.449979 0.907011 0.083 Uiso 1 1 calc R U . . .
C8C C 0.52464(8) 0.2849(4) 0.8458(2) 0.0607(11) Uani 1 1 d . . . . .
H8C H 0.527336 0.233766 0.885991 0.091 Uiso 1 1 calc R U . . .
H8D H 0.512672 0.345615 0.857432 0.091 Uiso 1 1 calc R U . . .
H8E H 0.515880 0.246133 0.803754 0.091 Uiso 1 1 calc R U . . .
C9C C 0.57162(8) 0.2390(4) 0.81088(19) 0.0594(11) Uani 1 1 d . . . . .
H9A H 0.576528 0.191166 0.851994 0.089 Uiso 1 1 calc R U . . .
H9B H 0.562135 0.195835 0.771701 0.089 Uiso 1 1 calc R U . . .
H9C H 0.588538 0.271455 0.796045 0.089 Uiso 1 1 calc R U . . .
S32 S 0.63352(2) 0.71166(16) 0.44800(6) 0.0934(5) Uani 1 1 d . . . . .
P20 P 0.67772(2) 0.64305(11) 0.80167(6) 0.0629(3) Uani 1 1 d . . . . .
O20 O 0.65036(7) 0.6831(3) 0.8157(2) 0.0905(12) Uani 1 1 d . . . . .
O29 O 0.71549(5) 0.6593(2) 0.62067(12) 0.0488(6) Uani 1 1 d . . . . .
O20A O 0.67656(5) 0.5287(3) 0.76467(18) 0.0673(8) Uani 1 1 d D U . . .
O20B O 0.70008(8) 0.6232(3) 0.86709(17) 0.0882(11) Uani 1 1 d . U . . .
O23C O 0.66876(6) 0.9935(3) 0.6871(2) 0.0953(13) Uani 1 1 d . . . . .
O24C O 0.70304(6) 1.0198(2) 0.61747(13) 0.0608(7) Uani 1 1 d . . . . .
N23 N 0.71129(6) 0.9173(3) 0.71484(14) 0.0460(7) Uani 1 1 d . . . . .
N28 N 0.67988(6) 0.7283(3) 0.67472(15) 0.0503(8) Uani 1 1 d D . . . .
H28 H 0.6623(5) 0.755(3) 0.668(2) 0.060 Uiso 1 1 d D U . . .
C21 C 0.69590(7) 0.7312(3) 0.74482(17) 0.0457(8) Uani 1 1 d . . . . .
H21 H 0.714362 0.696735 0.740472 0.055 Uiso 1 1 calc R U . . .
C22 C 0.70123(8) 0.8505(3) 0.77112(18) 0.0496(9) Uani 1 1 d . . . . .
H22 H 0.683263 0.882291 0.782631 0.059 Uiso 1 1 calc R U . . .
C24 C 0.73976(7) 0.8998(4) 0.7004(2) 0.0544(9) Uani 1 1 d . . . . .
H24A H 0.744497 0.953851 0.664734 0.065 Uiso 1 1 calc R U . . .
H24B H 0.741494 0.825293 0.680364 0.065 Uiso 1 1 calc R U . . .
C25 C 0.75992(10) 0.9113(5) 0.7671(3) 0.0805(15) Uani 1 1 d . . . . .
H25A H 0.778926 0.893792 0.756287 0.097 Uiso 1 1 calc R U . . .
H25B H 0.759817 0.988148 0.784205 0.097 Uiso 1 1 calc R U . . .
C26 C 0.75201(12) 0.8349(5) 0.8241(3) 0.0927(18) Uani 1 1 d . . . . .
H26A H 0.753604 0.757658 0.808698 0.111 Uiso 1 1 calc R U . . .
H26B H 0.764762 0.845746 0.868245 0.111 Uiso 1 1 calc R U . . .
C27 C 0.72259(13) 0.8584(4) 0.83790(19) 0.0801(16) Uani 1 1 d . . . . .
H27A H 0.721785 0.933200 0.858131 0.096 Uiso 1 1 calc R U . . .
H27B H 0.717315 0.805739 0.873831 0.096 Uiso 1 1 calc R U . . .
C29 C 0.69187(7) 0.6965(3) 0.61686(18) 0.0456(8) Uani 1 1 d . . . . .
C30 C 0.67453(7) 0.7098(4) 0.54740(18) 0.0512(9) Uani 1 1 d . . . . .
C31 C 0.64722(8) 0.6871(5) 0.5345(2) 0.0681(13) Uani 1 1 d . . . . .
H31 H 0.636534 0.660120 0.569735 0.082 Uiso 1 1 calc R U . . .
C33 C 0.66541(8) 0.7582(5) 0.4265(2) 0.0696(13) Uani 1 1 d . . . . .
C34 C 0.67145(10) 0.7989(6) 0.3609(2) 0.0896(18) Uani 1 1 d . . . . .
H34 H 0.657393 0.803758 0.321722 0.107 Uiso 1 1 calc R U . . .
C35 C 0.69798(10) 0.8314(5) 0.3546(2) 0.0801(15) Uani 1 1 d . . . . .
H35 H 0.702430 0.859195 0.310425 0.096 Uiso 1 1 calc R U . . .
C36 C 0.71857(8) 0.8243(4) 0.4117(2) 0.0610(11) Uani 1 1 d . . . . .
H36 H 0.736919 0.846978 0.405871 0.073 Uiso 1 1 calc R U . . .
C37 C 0.71297(7) 0.7853(3) 0.47658(19) 0.0488(8) Uani 1 1 d . . . . .
H37 H 0.727229 0.782028 0.515371 0.059 Uiso 1 1 calc R U . . .
C38 C 0.68598(7) 0.7505(4) 0.48481(19) 0.0509(9) Uani 1 1 d . . . . .
C21A C 0.65307(17) 0.4853(8) 0.7087(7) 0.069(3) Uani 0.558(14) 1 d D U P C 1
H21A H 0.636189 0.531109 0.708691 0.083 Uiso 0.558(14) 1 calc R U P C 1
H21B H 0.659110 0.487026 0.660617 0.083 Uiso 0.558(14) 1 calc R U P C 1
C22A C 0.64745(17) 0.3717(8) 0.7295(7) 0.077(3) Uani 0.558(14) 1 d D U P C 1
H22A H 0.632693 0.340458 0.695707 0.116 Uiso 0.558(14) 1 calc R U P C 1
H22B H 0.664349 0.327555 0.729406 0.116 Uiso 0.558(14) 1 calc R U P C 1
H22C H 0.641546 0.371413 0.777234 0.116 Uiso 0.558(14) 1 calc R U P C 1
C21D C 0.64914(18) 0.4879(10) 0.7474(6) 0.062(3) Uani 0.442(14) 1 d D . P C 2
H21C H 0.635849 0.547244 0.731875 0.074 Uiso 0.442(14) 1 calc R U P C 2
H21D H 0.642562 0.447410 0.787602 0.074 Uiso 0.442(14) 1 calc R U P C 2
C22D C 0.6538(3) 0.4151(14) 0.6894(6) 0.073(4) Uani 0.442(14) 1 d D . P C 2
H22D H 0.636300 0.379511 0.671078 0.110 Uiso 0.442(14) 1 calc R U P C 2
H22E H 0.660825 0.457693 0.651358 0.110 Uiso 0.442(14) 1 calc R U P C 2
H22F H 0.667465 0.358942 0.706481 0.110 Uiso 0.442(14) 1 calc R U P C 2
C21B C 0.69384(15) 0.5446(7) 0.9221(4) 0.124(2) Uani 1 1 d D U . . .
H21E H 0.676650 0.567257 0.941637 0.149 Uiso 1 1 calc R U . . .
H21F H 0.690732 0.470692 0.900745 0.149 Uiso 1 1 calc R U . . .
C22B C 0.71588(17) 0.5402(6) 0.9769(3) 0.122(3) Uani 1 1 d D U . . .
H22G H 0.711442 0.487574 1.013078 0.183 Uiso 1 1 calc R U . . .
H22H H 0.732826 0.516759 0.957562 0.183 Uiso 1 1 calc R U . . .
H22I H 0.718768 0.613162 0.998386 0.183 Uiso 1 1 calc R U . . .
C23C C 0.69216(8) 0.9792(3) 0.6735(2) 0.0539(9) Uani 1 1 d . . . . .
C25C C 0.68593(12) 1.0942(4) 0.5690(2) 0.0859(15) Uani 1 1 d D U . . .
C26C C 0.6741(4) 1.1940(14) 0.5998(11) 0.077(5) Uani 0.47(2) 1 d D U P D 1
H26C H 0.663313 1.235745 0.561970 0.115 Uiso 0.47(2) 1 calc R U P D 1
H26D H 0.662092 1.172023 0.635396 0.115 Uiso 0.47(2) 1 calc R U P D 1
H26E H 0.689293 1.239983 0.622235 0.115 Uiso 0.47(2) 1 calc R U P D 1
C27C C 0.7122(3) 1.1322(13) 0.5291(7) 0.092(4) Uani 0.47(2) 1 d D U P D 1
H27C H 0.705958 1.185371 0.491803 0.137 Uiso 0.47(2) 1 calc R U P D 1
H27D H 0.726245 1.166196 0.563531 0.137 Uiso 0.47(2) 1 calc R U P D 1
H27E H 0.720152 1.067867 0.507829 0.137 Uiso 0.47(2) 1 calc R U P D 1
C28C C 0.6673(4) 1.0312(12) 0.5148(9) 0.100(4) Uani 0.47(2) 1 d D U P D 1
H28A H 0.656192 1.082808 0.483470 0.150 Uiso 0.47(2) 1 calc R U P D 1
H28B H 0.678519 0.985525 0.486603 0.150 Uiso 0.47(2) 1 calc R U P D 1
H28C H 0.654853 0.984221 0.538859 0.150 Uiso 0.47(2) 1 calc R U P D 1
C26F C 0.7010(4) 1.1205(13) 0.5081(6) 0.087(4) Uani 0.53(2) 1 d D U P D 2
H26F H 0.689711 1.169892 0.475669 0.131 Uiso 0.53(2) 1 calc R U P D 2
H26G H 0.718620 1.156412 0.524956 0.131 Uiso 0.53(2) 1 calc R U P D 2
H26H H 0.704699 1.052571 0.482955 0.131 Uiso 0.53(2) 1 calc R U P D 2
C27F C 0.6573(3) 1.0346(10) 0.5439(7) 0.083(4) Uani 0.53(2) 1 d D U P D 2
H27F H 0.647674 1.018028 0.585339 0.124 Uiso 0.53(2) 1 calc R U P D 2
H27G H 0.645654 1.083004 0.511519 0.124 Uiso 0.53(2) 1 calc R U P D 2
H27H H 0.660859 0.966147 0.519270 0.124 Uiso 0.53(2) 1 calc R U P D 2
C28F C 0.6800(4) 1.1931(11) 0.6141(8) 0.071(4) Uani 0.53(2) 1 d D U P D 2
H28D H 0.670013 1.169149 0.653415 0.107 Uiso 0.53(2) 1 calc R U P D 2
H28E H 0.697610 1.227556 0.633169 0.107 Uiso 0.53(2) 1 calc R U P D 2
H28F H 0.668700 1.246365 0.584763 0.107 Uiso 0.53(2) 1 calc R U P D 2
C39 C 0.50072(16) 0.9745(9) 0.8261(5) 0.151(3) Uani 1 1 d D U . . .
H39A H 0.496550 0.897607 0.838190 0.181 Uiso 0.5 1 calc R U P E 1
H39B H 0.503788 1.016586 0.870987 0.181 Uiso 0.5 1 calc R U P E 1
H39C H 0.503735 0.933113 0.871250 0.181 Uiso 0.5 1 calc R U P F 2
H39D H 0.495216 1.050532 0.836777 0.181 Uiso 0.5 1 calc R U P F 2
C40 C 0.52659(15) 0.9762(8) 0.7917(4) 0.131(2) Uani 1 1 d D U . . .
H40A H 0.533871 0.900220 0.790708 0.157 Uiso 0.5 1 calc R U P G 1
H40B H 0.540559 1.020903 0.821182 0.157 Uiso 0.5 1 calc R U P G 1
H40C H 0.541258 0.932930 0.819881 0.157 Uiso 0.5 1 calc R U P H 2
H40D H 0.533269 1.052547 0.787702 0.157 Uiso 0.5 1 calc R U P H 2
C41 C 0.5235(2) 1.0206(13) 0.7179(6) 0.110(3) Uani 0.5 1 d D U P I 1
H41A H 0.521571 1.101552 0.719751 0.132 Uiso 0.5 1 calc R U P I 1
H41B H 0.540471 1.003790 0.695584 0.132 Uiso 0.5 1 calc R U P I 1
C41D C 0.5197(3) 0.9259(14) 0.7185(7) 0.124(4) Uani 0.5 1 d D U P I 2
H41C H 0.536834 0.925606 0.694809 0.149 Uiso 0.5 1 calc R U P I 2
H41D H 0.514341 0.848250 0.724758 0.149 Uiso 0.5 1 calc R U P I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C12 S13 C14 91.38(17) . . ?
O1 P1 O1A 115.42(17) . . ?
O1 P1 O1B 117.16(17) . . ?
O1A P1 O1B 102.89(19) . . ?
O1 P1 C2 113.0(2) . . ?
O1A P1 C2 105.43(16) . . ?
O1B P1 C2 101.23(15) . . ?
C2D O1A P1 134.4(6) . . ?
C2A O1A P1 117.9(4) . . ?
C2B O1B P1 129.4(4) . . ?
C2E O1B P1 109.5(7) . . ?
C4C O5C C6C 119.7(2) . . ?
C4C N4 C3 117.9(3) . . ?
C4C N4 C5 124.1(3) . . ?
C3 N4 C5 117.2(3) . . ?
C10 N9 C2 121.5(3) . . ?
N9 C2 C3 111.2(3) . . ?
N9 C2 P1 106.2(2) . . ?
C3 C2 P1 114.8(2) . . ?
N4 C3 C8 109.2(3) . . ?
N4 C3 C2 109.1(2) . . ?
C8 C3 C2 115.9(3) . . ?
N4 C5 C6 110.5(2) . . ?
C7 C6 C5 110.1(3) . . ?
C6 C7 C8 109.4(3) . . ?
C7 C8 C3 112.4(2) . . ?
O10 C10 N9 121.8(3) . . ?
O10 C10 C11 121.5(3) . . ?
N9 C10 C11 116.7(3) . . ?
C12 C11 C19 112.1(3) . . ?
C12 C11 C10 125.7(3) . . ?
C19 C11 C10 122.1(3) . . ?
C11 C12 S13 113.8(2) . . ?
C15 C14 C19 121.7(3) . . ?
C15 C14 S13 127.1(3) . . ?
C19 C14 S13 111.3(2) . . ?
C16 C15 C14 118.4(3) . . ?
C15 C16 C17 120.9(3) . . ?
C18 C17 C16 121.0(4) . . ?
C17 C18 C19 119.2(3) . . ?
C18 C19 C14 118.8(3) . . ?
C18 C19 C11 129.8(3) . . ?
C14 C19 C11 111.4(3) . . ?
C3A C2A O1A 109.4(8) . . ?
C3D C2D O1A 108.9(14) . . ?
O1B C2B C3B 112.2(7) . . ?
C3E C2E O1B 106.7(12) . . ?
O4C C4C N4 124.5(3) . . ?
O4C C4C O5C 123.9(3) . . ?
N4 C4C O5C 111.5(3) . . ?
O5C C6C C7C 109.7(3) . . ?
O5C C6C C8C 102.2(3) . . ?
C7C C6C C8C 109.4(3) . . ?
O5C C6C C9C 111.0(3) . . ?
C7C C6C C9C 112.4(3) . . ?
C8C C6C C9C 111.5(4) . . ?
C31 S32 C33 91.41(19) . . ?
O20 P20 O20A 113.1(2) . . ?
O20 P20 O20B 117.7(2) . . ?
O20A P20 O20B 101.8(2) . . ?
O20 P20 C21 115.02(19) . . ?
O20A P20 C21 104.75(17) . . ?
O20B P20 C21 102.78(16) . . ?
C21D O20A P20 113.6(5) . . ?
C21A O20A P20 126.6(4) . . ?
C21B O20B P20 118.7(4) . . ?
C23C O24C C25C 118.5(4) . . ?
C23C N23 C24 124.6(3) . . ?
C23C N23 C22 117.4(3) . . ?
C24 N23 C22 117.2(3) . . ?
C29 N28 C21 120.7(3) . . ?
N28 C21 C22 111.5(3) . . ?
N28 C21 P20 106.4(2) . . ?
C22 C21 P20 115.9(2) . . ?
N23 C22 C27 108.3(3) . . ?
N23 C22 C21 110.0(3) . . ?
C27 C22 C21 113.2(3) . . ?
N23 C24 C25 111.5(3) . . ?
C26 C25 C24 110.4(4) . . ?
C27 C26 C25 109.4(4) . . ?
C26 C27 C22 113.9(3) . . ?
O29 C29 N28 122.9(3) . . ?
O29 C29 C30 121.4(3) . . ?
N28 C29 C30 115.7(3) . . ?
C31 C30 C38 112.4(3) . . ?
C31 C30 C29 125.6(3) . . ?
C38 C30 C29 122.0(3) . . ?
C30 C31 S32 113.6(3) . . ?
C34 C33 C38 121.4(4) . . ?
C34 C33 S32 127.3(3) . . ?
C38 C33 S32 111.3(3) . . ?
C35 C34 C33 118.5(4) . . ?
C34 C35 C36 120.9(4) . . ?
C37 C36 C35 121.4(4) . . ?
C36 C37 C38 119.2(3) . . ?
C37 C38 C33 118.6(3) . . ?
C37 C38 C30 130.1(3) . . ?
C33 C38 C30 111.2(3) . . ?
C22A C21A O20A 106.3(8) . . ?
O20A C21D C22D 99.4(8) . . ?
C22B C21B O20B 110.4(5) . . ?
O23C C23C O24C 125.8(4) . . ?
O23C C23C N23 123.3(3) . . ?
O24C C23C N23 110.9(3) . . ?
C26F C25C O24C 109.2(7) . . ?
O24C C25C C26C 118.0(9) . . ?
O24C C25C C28C 111.4(7) . . ?
C26C C25C C28C 117.2(9) . . ?
C26F C25C C28F 114.3(8) . . ?
O24C C25C C28F 105.3(7) . . ?
C26F C25C C27F 111.1(6) . . ?
O24C C25C C27F 108.4(5) . . ?
C28F C25C C27F 108.3(8) . . ?
O24C C25C C27C 92.9(7) . . ?
C26C C25C C27C 107.9(9) . . ?
C28C C25C C27C 105.7(7) . . ?
C41D C39 C40 109.0(9) 2_656 . ?
C41 C39 C40 114.0(7) 2_656 . ?
C39 C40 C41 114.8(7) . . ?
C39 C40 C41D 106.8(8) . . ?
C39 C41 C40 112.4(9) 2_656 . ?
C39 C41D C40 117.4(10) 2_656 . ?
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
S13 C12 1.718(3) . ?
S13 C14 1.735(4) . ?
P1 O1 1.453(3) . ?
P1 O1A 1.565(3) . ?
P1 O1B 1.572(3) . ?
P1 C2 1.814(4) . ?
O10 C10 1.220(4) . ?
O1A C2D 1.412(10) . ?
O1A C2A 1.520(8) . ?
O1B C2B 1.453(8) . ?
O1B C2E 1.469(12) . ?
O4C C4C 1.219(4) . ?
O5C C4C 1.354(4) . ?
O5C C6C 1.467(4) . ?
N4 C4C 1.350(4) . ?
N4 C3 1.468(4) . ?
N4 C5 1.470(4) . ?
N9 C10 1.358(4) . ?
N9 C2 1.455(4) . ?
C2 C3 1.536(5) . ?
C3 C8 1.533(4) . ?
C5 C6 1.530(4) . ?
C6 C7 1.524(5) . ?
C7 C8 1.528(5) . ?
C10 C11 1.487(4) . ?
C11 C12 1.345(5) . ?
C11 C19 1.453(4) . ?
C14 C15 1.399(5) . ?
C14 C19 1.401(5) . ?
C15 C16 1.368(6) . ?
C16 C17 1.393(6) . ?
C17 C18 1.385(4) . ?
C18 C19 1.398(5) . ?
C2A C3A 1.428(10) . ?
C2D C3D 1.393(14) . ?
C2B C3B 1.454(10) . ?
C2E C3E 1.442(13) . ?
C6C C7C 1.512(5) . ?
C6C C8C 1.516(5) . ?
C6C C9C 1.518(5) . ?
S32 C31 1.722(4) . ?
S32 C33 1.739(4) . ?
P20 O20 1.466(3) . ?
P20 O20A 1.556(4) . ?
P20 O20B 1.569(4) . ?
P20 C21 1.819(3) . ?
O29 C29 1.226(4) . ?
O20A C21D 1.421(8) . ?
O20A C21A 1.555(11) . ?
O20B C21B 1.471(6) . ?
O23C C23C 1.205(5) . ?
O24C C23C 1.334(4) . ?
O24C C25C 1.474(5) . ?
N23 C23C 1.369(5) . ?
N23 C24 1.454(4) . ?
N23 C22 1.468(4) . ?
N28 C29 1.356(4) . ?
N28 C21 1.460(4) . ?
C21 C22 1.547(6) . ?
C22 C27 1.543(6) . ?
C24 C25 1.511(6) . ?
C25 C26 1.508(8) . ?
C26 C27 1.507(8) . ?
C29 C30 1.487(5) . ?
C30 C31 1.347(5) . ?
C30 C38 1.454(5) . ?
C33 C34 1.400(7) . ?
C33 C38 1.404(5) . ?
C34 C35 1.364(7) . ?
C35 C36 1.388(6) . ?
C36 C37 1.374(5) . ?
C37 C38 1.401(5) . ?
C21A C22A 1.471(11) . ?
C21D C22D 1.450(12) . ?
C21B C22B 1.403(8) . ?
C25C C26F 1.472(9) . ?
C25C C26C 1.490(11) . ?
C25C C28C 1.499(10) . ?
C25C C28F 1.523(10) . ?
C25C C27F 1.590(10) . ?
C25C C27C 1.621(11) . ?
C39 C41D 1.360(11) 2_656 ?
C39 C41 1.470(12) 2_656 ?
C39 C40 1.479(8) . ?
C40 C41 1.491(11) . ?
C40 C41D 1.518(12) . ?
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 O20 0.902(19) 2.34(2) 3.217(4) 165(4) . yes
N28 H28 O1 0.908(19) 2.00(2) 2.897(4) 169(4) . 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 4.8(9) . . . . ?
O1B P1 O1A C2D -124.1(9) . . . . ?
C2 P1 O1A C2D 130.2(9) . . . . ?
O1 P1 O1A C2A -26.3(6) . . . . ?
O1B P1 O1A C2A -155.2(5) . . . . ?
C2 P1 O1A C2A 99.1(5) . . . . ?
O1 P1 O1B C2B -52.9(7) . . . . ?
O1A P1 O1B C2B 74.8(7) . . . . ?
C2 P1 O1B C2B -176.3(7) . . . . ?
O1 P1 O1B C2E -62.8(9) . . . . ?
O1A P1 O1B C2E 65.0(9) . . . . ?
C2 P1 O1B C2E 173.9(8) . . . . ?
C10 N9 C2 C3 -104.6(4) . . . . ?
C10 N9 C2 P1 129.9(4) . . . . ?
O1 P1 C2 N9 75.4(3) . . . . ?
O1A P1 C2 N9 -51.5(3) . . . . ?
O1B P1 C2 N9 -158.4(2) . . . . ?
O1 P1 C2 C3 -47.9(3) . . . . ?
O1A P1 C2 C3 -174.9(2) . . . . ?
O1B P1 C2 C3 78.2(3) . . . . ?
C4C N4 C3 C8 137.9(3) . . . . ?
C5 N4 C3 C8 -51.8(4) . . . . ?
C4C N4 C3 C2 -94.5(3) . . . . ?
C5 N4 C3 C2 75.9(3) . . . . ?
N9 C2 C3 N4 61.3(3) . . . . ?
P1 C2 C3 N4 -178.0(2) . . . . ?
N9 C2 C3 C8 -174.9(2) . . . . ?
P1 C2 C3 C8 -54.3(3) . . . . ?
C4C N4 C5 C6 -136.4(3) . . . . ?
C3 N4 C5 C6 54.0(4) . . . . ?
N4 C5 C6 C7 -55.0(4) . . . . ?
C5 C6 C7 C8 57.6(4) . . . . ?
C6 C7 C8 C3 -57.2(4) . . . . ?
N4 C3 C8 C7 52.3(4) . . . . ?
C2 C3 C8 C7 -71.3(4) . . . . ?
C2 N9 C10 O10 2.8(7) . . . . ?
C2 N9 C10 C11 -179.5(4) . . . . ?
O10 C10 C11 C12 159.0(5) . . . . ?
N9 C10 C11 C12 -18.7(7) . . . . ?
O10 C10 C11 C19 -18.6(7) . . . . ?
N9 C10 C11 C19 163.7(4) . . . . ?
C19 C11 C12 S13 1.0(5) . . . . ?
C10 C11 C12 S13 -176.8(4) . . . . ?
C14 S13 C12 C11 -1.2(4) . . . . ?
C12 S13 C14 C15 -179.9(4) . . . . ?
C12 S13 C14 C19 1.1(3) . . . . ?
C19 C14 C15 C16 -0.4(7) . . . . ?
S13 C14 C15 C16 -179.2(4) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C18 C19 C14 -0.6(6) . . . . ?
C17 C18 C19 C11 -179.8(4) . . . . ?
C15 C14 C19 C18 0.8(6) . . . . ?
S13 C14 C19 C18 179.9(3) . . . . ?
C15 C14 C19 C11 -179.8(4) . . . . ?
S13 C14 C19 C11 -0.8(4) . . . . ?
C12 C11 C19 C18 179.1(4) . . . . ?
C10 C11 C19 C18 -3.0(7) . . . . ?
C12 C11 C19 C14 -0.2(5) . . . . ?
C10 C11 C19 C14 177.7(4) . . . . ?
P1 O1A C2A C3A -142.6(9) . . . . ?
P1 O1A C2D C3D -107.4(13) . . . . ?
P1 O1B C2B C3B 163.0(6) . . . . ?
P1 O1B C2E C3E 142.4(12) . . . . ?
C3 N4 C4C O4C -6.5(5) . . . . ?
C5 N4 C4C O4C -176.1(3) . . . . ?
C3 N4 C4C O5C 175.9(3) . . . . ?
C5 N4 C4C O5C 6.3(5) . . . . ?
C6C O5C C4C O4C 10.8(5) . . . . ?
C6C O5C C4C N4 -171.5(3) . . . . ?
C4C O5C C6C C7C 60.8(4) . . . . ?
C4C O5C C6C C8C 176.9(3) . . . . ?
C4C O5C C6C C9C -64.1(5) . . . . ?
O20 P20 O20A C21D 3.8(7) . . . . ?
O20B P20 O20A C21D 131.0(6) . . . . ?
C21 P20 O20A C21D -122.2(6) . . . . ?
O20 P20 O20A C21A 35.2(6) . . . . ?
O20B P20 O20A C21A 162.4(6) . . . . ?
C21 P20 O20A C21A -90.8(6) . . . . ?
O20 P20 O20B C21B 59.0(6) . . . . ?
O20A P20 O20B C21B -65.2(5) . . . . ?
C21 P20 O20B C21B -173.5(5) . . . . ?
C29 N28 C21 C22 109.7(4) . . . . ?
C29 N28 C21 P20 -123.0(3) . . . . ?
O20 P20 C21 N28 -66.8(3) . . . . ?
O20A P20 C21 N28 58.1(3) . . . . ?
O20B P20 C21 N28 164.1(3) . . . . ?
O20 P20 C21 C22 57.8(3) . . . . ?
O20A P20 C21 C22 -177.3(3) . . . . ?
O20B P20 C21 C22 -71.3(3) . . . . ?
C23C N23 C22 C27 -139.1(4) . . . . ?
C24 N23 C22 C27 50.0(4) . . . . ?
C23C N23 C22 C21 96.7(4) . . . . ?
C24 N23 C22 C21 -74.2(4) . . . . ?
N28 C21 C22 N23 -47.8(4) . . . . ?
P20 C21 C22 N23 -169.7(2) . . . . ?
N28 C21 C22 C27 -169.1(3) . . . . ?
P20 C21 C22 C27 69.0(4) . . . . ?
C23C N23 C24 C25 135.9(4) . . . . ?
C22 N23 C24 C25 -54.0(5) . . . . ?
N23 C24 C25 C26 55.3(6) . . . . ?
C24 C25 C26 C27 -56.6(6) . . . . ?
C25 C26 C27 C22 56.0(5) . . . . ?
N23 C22 C27 C26 -50.8(5) . . . . ?
C21 C22 C27 C26 71.5(5) . . . . ?
C21 N28 C29 O29 6.9(6) . . . . ?
C21 N28 C29 C30 -172.9(3) . . . . ?
O29 C29 C30 C31 139.0(5) . . . . ?
N28 C29 C30 C31 -41.2(6) . . . . ?
O29 C29 C30 C38 -41.2(6) . . . . ?
N28 C29 C30 C38 138.6(4) . . . . ?
C38 C30 C31 S32 0.3(6) . . . . ?
C29 C30 C31 S32 -179.9(3) . . . . ?
C33 S32 C31 C30 -1.3(4) . . . . ?
C31 S32 C33 C34 -178.1(6) . . . . ?
C31 S32 C33 C38 2.0(4) . . . . ?
C38 C33 C34 C35 0.0(9) . . . . ?
S32 C33 C34 C35 -179.9(5) . . . . ?
C33 C34 C35 C36 0.0(10) . . . . ?
C34 C35 C36 C37 -0.5(9) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C36 C37 C38 C33 -0.9(7) . . . . ?
C36 C37 C38 C30 -177.8(4) . . . . ?
C34 C33 C38 C37 0.5(8) . . . . ?
S32 C33 C38 C37 -179.6(3) . . . . ?
C34 C33 C38 C30 177.9(5) . . . . ?
S32 C33 C38 C30 -2.2(5) . . . . ?
C31 C30 C38 C37 178.3(5) . . . . ?
C29 C30 C38 C37 -1.5(7) . . . . ?
C31 C30 C38 C33 1.3(6) . . . . ?
C29 C30 C38 C33 -178.6(4) . . . . ?
P20 O20A C21A C22A -135.6(7) . . . . ?
P20 O20A C21D C22D 155.3(8) . . . . ?
P20 O20B C21B C22B -178.4(5) . . . . ?
C25C O24C C23C O23C 3.6(7) . . . . ?
C25C O24C C23C N23 -176.4(3) . . . . ?
C24 N23 C23C O23C -179.1(4) . . . . ?
C22 N23 C23C O23C 10.8(6) . . . . ?
C24 N23 C23C O24C 1.0(5) . . . . ?
C22 N23 C23C O24C -169.1(3) . . . . ?
C23C O24C C25C C26F -174.8(8) . . . . ?
C23C O24C C25C C26C 55.6(11) . . . . ?
C23C O24C C25C C28C -84.3(10) . . . . ?
C23C O24C C25C C28F 62.1(9) . . . . ?
C23C O24C C25C C27F -53.7(8) . . . . ?
C23C O24C C25C C27C 167.6(6) . . . . ?
C41 C39 C40 C41 -1.9(13) 2_656 . . . ?
C41D C39 C40 C41D 2.0(11) 2_656 . . . ?
C39 C40 C41 C39 -46.6(13) . . . 2_656 ?
C39 C40 C41D C39 58.3(15) . . . 2_656 ?
