#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:45:01 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559874.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_1559874
loop_
_publ_author_name
'Xiao, Wanlong'
'Mo, Yuhao'
'Guo, Jing'
'Su, Zhishan'
'Dong, Shunxi'
'Feng, Xiaoming'
_publ_section_title
;
 Catalytic enantioselective synthesis of macrodiolides and their
 application in chiral recognition.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2940
_journal_page_last               2947
_journal_paper_doi               10.1039/d0sc06162j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C52 H42 N2 O10, 2(C D Cl3)'
_chemical_formula_sum            'C54 H42 Cl6 D2 N2 O10'
_chemical_formula_weight         1095.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.794(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8889(4)
_cell_length_b                   14.4911(5)
_cell_length_c                   14.9954(5)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    144(2)
_cell_measurement_theta_max      79.81
_cell_measurement_theta_min      3.05
_cell_volume                     2497.81(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      144(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35835
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.708
_diffrn_reflns_theta_min         4.255
_exptl_absorpt_coefficient_mu    3.660
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CDCl3'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0765P)²+7.4998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4661
_reflns_number_total             5330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06162j2.cif
_cod_data_source_block           zap002
_cod_depositor_comments
;Adding full bibliography for 1559874--1559876.cif.

 Adding full bibliography for 1559874--1559876.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559874
_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   0.610
_shelx_estimated_absorpt_t_max   0.741
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.41207(19) 0.39099(17) 0.64391(17) 0.0291(5) Uani 1 1 d . . . . .
O2 O 0.5391(2) 0.48845(19) 0.6046(2) 0.0421(7) Uani 1 1 d . . . . .
O3 O 0.0043(3) 0.1230(2) 0.4360(2) 0.0499(8) Uani 1 1 d . . . . .
O4 O 0.1518(3) 0.6708(2) 0.7331(2) 0.0489(8) Uani 1 1 d . . . . .
O5 O 0.2962(3) 0.6089(2) 0.85051(19) 0.0480(8) Uani 1 1 d . . . . .
N N 0.0808(2) 0.5213(2) 0.3609(2) 0.0289(6) Uani 1 1 d D . . . .
H1N H 0.039(3) 0.471(2) 0.350(3) 0.032(11) Uiso 1 1 d D . . . .
C11 C 0.5675(3) 0.3232(3) 0.5991(3) 0.0346(8) Uani 1 1 d . . . . .
H11A H 0.507349 0.279628 0.565501 0.042 Uiso 1 1 calc R U . . .
H11B H 0.604593 0.295226 0.659780 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5091(3) 0.4114(2) 0.6149(2) 0.0299(7) Uani 1 1 d . . . . .
C13 C 0.3461(3) 0.4671(2) 0.6623(2) 0.0246(6) Uani 1 1 d . . . . .
C14 C 0.2612(3) 0.5043(2) 0.5890(2) 0.0236(6) Uani 1 1 d . . . . .
C15 C 0.1913(3) 0.5753(2) 0.6079(2) 0.0268(7) Uani 1 1 d . . . . .
H15 H 0.131772 0.601893 0.560187 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2108(3) 0.6059(3) 0.6977(2) 0.0305(7) Uani 1 1 d . . . . .
C17 C 0.2223(5) 0.6876(4) 0.8241(3) 0.0586(14) Uani 1 1 d . . . . .
H17A H 0.172795 0.696411 0.867422 0.070 Uiso 1 1 calc R U . . .
H17B H 0.269672 0.743982 0.824912 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2973(3) 0.5675(3) 0.7677(2) 0.0330(8) Uani 1 1 d . . . . .
C19 C 0.3674(3) 0.4978(3) 0.7527(2) 0.0315(7) Uani 1 1 d . . . . .
H19 H 0.426837 0.471949 0.800957 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2459(3) 0.4659(2) 0.4919(2) 0.0251(7) Uani 1 1 d . . . . .
H31 H 0.325551 0.453808 0.483857 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1814(3) 0.3741(2) 0.4789(2) 0.0252(7) Uani 1 1 d . . . . .
C33 C 0.1970(4) 0.3093(3) 0.4148(3) 0.0466(10) Uani 1 1 d . . . . .
H33 H 0.250493 0.322138 0.378967 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1370(5) 0.2268(3) 0.4018(3) 0.0560(13) Uani 1 1 d . . . . .
H34 H 0.149758 0.183868 0.357537 0.067 Uiso 1 1 calc R U . . .
C35 C 0.0584(4) 0.2065(3) 0.4527(3) 0.0377(9) Uani 1 1 d . . . . .
C36 C 0.0395(3) 0.2695(3) 0.5159(3) 0.0307(7) Uani 1 1 d . . . . .
H36 H -0.014589 0.256568 0.551230 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1002(3) 0.3522(2) 0.5275(2) 0.0280(7) Uani 1 1 d . . . . .
H37 H 0.085531 0.395639 0.570583 0.034 Uiso 1 1 calc R U . . .
C38 C -0.0817(4) 0.1029(3) 0.4846(4) 0.0520(11) Uani 1 1 d . . . . .
H38A H -0.114726 0.041646 0.466650 0.078 Uiso 1 1 calc R U . . .
H38B H -0.143557 0.149322 0.469398 0.078 Uiso 1 1 calc R U . . .
H38C H -0.045740 0.103879 0.551158 0.078 Uiso 1 1 calc R U . . .
C41 C 0.1894(3) 0.5357(2) 0.4194(2) 0.0235(6) Uani 1 1 d . . . . .
C43 C 0.0502(3) 0.5971(3) 0.3040(2) 0.0294(7) Uani 1 1 d . . . . .
C44 C -0.0515(3) 0.6151(3) 0.2356(3) 0.0390(9) Uani 1 1 d . . . . .
H44 H -0.112257 0.570780 0.219305 0.047 Uiso 1 1 calc R U . . .
C45 C -0.0601(4) 0.7000(3) 0.1926(3) 0.0447(10) Uani 1 1 d . . . . .
H45A H -0.128832 0.714913 0.146566 0.054 Uiso 1 1 calc R U . . .
C46 C 0.0294(4) 0.7638(3) 0.2153(3) 0.0437(10) Uani 1 1 d . . . . .
H46 H 0.021115 0.821252 0.183747 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1296(3) 0.7461(3) 0.2820(3) 0.0363(8) Uani 1 1 d . . . . .
H47 H 0.189727 0.790963 0.297176 0.044 Uiso 1 1 calc R U . . .
C48 C 0.1420(3) 0.6604(3) 0.3277(2) 0.0275(7) Uani 1 1 d . . . . .
C49 C 0.2298(3) 0.6208(2) 0.4021(2) 0.0272(7) Uani 1 1 d . . . . .
C50 C 0.3405(3) 0.6659(3) 0.4548(3) 0.0315(7) Uani 1 1 d . . . . .
H50A H 0.373953 0.628814 0.510784 0.038 Uiso 1 1 calc R U . . .
H50B H 0.321677 0.727637 0.475250 0.038 Uiso 1 1 calc R U . . .
Cl1X Cl 0.7149(7) 0.5057(5) 0.7993(5) 0.095(2) Uani 0.587(9) 1 d D . P A 1
Cl2X Cl 0.9206(4) 0.5889(3) 0.8699(7) 0.123(2) Uani 0.587(9) 1 d D . P A 1
Cl3X Cl 0.8162(4) 0.4789(5) 0.98400(18) 0.105(2) Uani 0.587(9) 1 d D . P A 1
C1SX C 0.8441(11) 0.4908(12) 0.8788(7) 0.062(4) Uani 0.587(9) 1 d D . P A 1
D1SX D 0.885350 0.435072 0.863672 0.074 Uiso 0.587(9) 1 calc R U P A 1
Cl1Y Cl 0.7195(4) 0.4999(5) 0.7865(4) 0.0388(11) Uani 0.413(9) 1 d D . P A 2
Cl2Y Cl 0.9575(6) 0.5986(3) 0.8298(4) 0.0742(17) Uani 0.413(9) 1 d D . P A 2
Cl3Y Cl 0.8593(5) 0.5570(6) 0.9792(3) 0.087(3) Uani 0.413(9) 1 d D . P A 2
C1SY C 0.8611(14) 0.5182(14) 0.8653(8) 0.071(7) Uani 0.413(9) 1 d D . P A 2
D1SY D 0.901392 0.457023 0.873263 0.085 Uiso 0.413(9) 1 calc R U P A 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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 O1 C13 116.6(3) . . ?
C35 O3 C38 116.9(3) . . ?
C16 O4 C17 104.8(3) . . ?
C18 O5 C17 104.1(3) . . ?
C41 N C43 109.2(3) . . ?
C12 C11 C50 114.7(3) . 3_666 ?
O2 C12 O1 123.2(3) . . ?
O2 C12 C11 127.6(3) . . ?
O1 C12 C11 109.2(3) . . ?
C19 C13 C14 124.1(3) . . ?
C19 C13 O1 117.8(3) . . ?
C14 C13 O1 118.1(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C31 119.8(3) . . ?
C15 C14 C31 122.0(3) . . ?
C16 C15 C14 118.3(3) . . ?
O4 C16 C15 128.9(3) . . ?
O4 C16 C18 109.8(3) . . ?
C15 C16 C18 121.3(3) . . ?
O4 C17 O5 107.3(3) . . ?
C19 C18 O5 128.0(3) . . ?
C19 C18 C16 122.6(3) . . ?
O5 C18 C16 109.4(3) . . ?
C18 C19 C13 115.6(3) . . ?
C41 C31 C32 112.0(3) . . ?
C41 C31 C14 111.5(3) . . ?
C32 C31 C14 111.9(3) . . ?
C37 C32 C33 116.2(3) . . ?
C37 C32 C31 121.9(3) . . ?
C33 C32 C31 121.8(3) . . ?
C34 C33 C32 121.9(4) . . ?
C33 C34 C35 120.3(4) . . ?
O3 C35 C36 124.3(4) . . ?
O3 C35 C34 116.2(4) . . ?
C36 C35 C34 119.5(4) . . ?
C35 C36 C37 119.2(3) . . ?
C36 C37 C32 122.9(3) . . ?
C49 C41 N 109.5(3) . . ?
C49 C41 C31 128.6(3) . . ?
N C41 C31 121.9(3) . . ?
N C43 C44 130.1(3) . . ?
N C43 C48 107.3(3) . . ?
C44 C43 C48 122.5(3) . . ?
C45 C44 C43 117.1(4) . . ?
C44 C45 C46 121.3(4) . . ?
C47 C46 C45 121.6(4) . . ?
C46 C47 C48 119.0(4) . . ?
C43 C48 C47 118.4(3) . . ?
C43 C48 C49 107.5(3) . . ?
C47 C48 C49 134.0(3) . . ?
C41 C49 C48 106.5(3) . . ?
C41 C49 C50 126.5(3) . . ?
C48 C49 C50 126.9(3) . . ?
C49 C50 C11 114.6(3) . 3_666 ?
Cl1X C1SX Cl3X 107.9(8) . . ?
Cl1X C1SX Cl2X 104.0(8) . . ?
Cl3X C1SX Cl2X 112.9(9) . . ?
Cl3Y C1SY Cl2Y 103.9(8) . . ?
Cl3Y C1SY Cl1Y 115.5(9) . . ?
Cl2Y C1SY Cl1Y 117.1(9) . . ?
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
O1 C12 1.365(4) . ?
O1 C13 1.421(4) . ?
O2 C12 1.194(5) . ?
O3 C35 1.363(5) . ?
O3 C38 1.429(6) . ?
O4 C16 1.360(5) . ?
O4 C17 1.428(5) . ?
O5 C18 1.382(4) . ?
O5 C17 1.433(6) . ?
N C41 1.378(4) . ?
N C43 1.382(4) . ?
C11 C12 1.502(5) . ?
C11 C50 1.525(5) 3_666 ?
C13 C19 1.386(5) . ?
C13 C14 1.397(4) . ?
C14 C15 1.397(5) . ?
C14 C31 1.526(4) . ?
C15 C16 1.379(5) . ?
C16 C18 1.384(5) . ?
C18 C19 1.365(5) . ?
C31 C41 1.511(4) . ?
C31 C32 1.523(5) . ?
C32 C37 1.387(5) . ?
C32 C33 1.389(5) . ?
C33 C34 1.380(6) . ?
C34 C35 1.381(6) . ?
C35 C36 1.376(5) . ?
C36 C37 1.386(5) . ?
C41 C49 1.372(5) . ?
C43 C44 1.396(5) . ?
C43 C48 1.400(5) . ?
C44 C45 1.380(6) . ?
C45 C46 1.386(6) . ?
C46 C47 1.370(6) . ?
C47 C48 1.409(5) . ?
C48 C49 1.438(5) . ?
C49 C50 1.501(5) . ?
Cl1X C1SX 1.700(12) . ?
Cl2X C1SX 1.712(12) . ?
Cl3X C1SX 1.702(12) . ?
Cl1Y C1SY 1.813(13) . ?
Cl2Y C1SY 1.808(13) . ?
Cl3Y C1SY 1.803(13) . ?
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
C13 O1 C12 O2 -0.1(5) . . . . ?
C13 O1 C12 C11 179.8(3) . . . . ?
C50 C11 C12 O2 -14.0(6) 3_666 . . . ?
C50 C11 C12 O1 166.0(3) 3_666 . . . ?
C12 O1 C13 C19 -95.4(4) . . . . ?
C12 O1 C13 C14 86.7(4) . . . . ?
C19 C13 C14 C15 -1.7(5) . . . . ?
O1 C13 C14 C15 176.1(3) . . . . ?
C19 C13 C14 C31 179.3(3) . . . . ?
O1 C13 C14 C31 -2.9(4) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C31 C14 C15 C16 179.9(3) . . . . ?
C17 O4 C16 C15 -168.8(4) . . . . ?
C17 O4 C16 C18 13.8(5) . . . . ?
C14 C15 C16 O4 -177.2(4) . . . . ?
C14 C15 C16 C18 -0.1(5) . . . . ?
C16 O4 C17 O5 -21.3(5) . . . . ?
C18 O5 C17 O4 20.6(5) . . . . ?
C17 O5 C18 C19 169.6(4) . . . . ?
C17 O5 C18 C16 -12.3(5) . . . . ?
O4 C16 C18 C19 177.3(4) . . . . ?
C15 C16 C18 C19 -0.3(6) . . . . ?
O4 C16 C18 O5 -0.9(5) . . . . ?
C15 C16 C18 O5 -178.5(3) . . . . ?
O5 C18 C19 C13 177.6(4) . . . . ?
C16 C18 C19 C13 -0.4(5) . . . . ?
C14 C13 C19 C18 1.4(5) . . . . ?
O1 C13 C19 C18 -176.4(3) . . . . ?
C13 C14 C31 C41 -156.8(3) . . . . ?
C15 C14 C31 C41 24.3(4) . . . . ?
C13 C14 C31 C32 76.8(4) . . . . ?
C15 C14 C31 C32 -102.1(4) . . . . ?
C41 C31 C32 C37 -96.7(4) . . . . ?
C14 C31 C32 C37 29.4(4) . . . . ?
C41 C31 C32 C33 80.5(4) . . . . ?
C14 C31 C32 C33 -153.4(4) . . . . ?
C37 C32 C33 C34 -1.4(7) . . . . ?
C31 C32 C33 C34 -178.8(4) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C38 O3 C35 C36 3.3(6) . . . . ?
C38 O3 C35 C34 -176.8(4) . . . . ?
C33 C34 C35 O3 -179.2(5) . . . . ?
C33 C34 C35 C36 0.7(7) . . . . ?
O3 C35 C36 C37 179.6(4) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C36 C37 C32 -1.0(5) . . . . ?
C33 C32 C37 C36 1.8(5) . . . . ?
C31 C32 C37 C36 179.2(3) . . . . ?
C43 N C41 C49 0.7(4) . . . . ?
C43 N C41 C31 178.4(3) . . . . ?
C32 C31 C41 C49 -171.4(3) . . . . ?
C14 C31 C41 C49 62.3(4) . . . . ?
C32 C31 C41 N 11.4(4) . . . . ?
C14 C31 C41 N -114.9(3) . . . . ?
C41 N C43 C44 -178.5(4) . . . . ?
C41 N C43 C48 -0.1(4) . . . . ?
N C43 C44 C45 176.7(4) . . . . ?
C48 C43 C44 C45 -1.5(6) . . . . ?
C43 C44 C45 C46 1.2(7) . . . . ?
C44 C45 C46 C47 -0.9(7) . . . . ?
C45 C46 C47 C48 0.8(6) . . . . ?
N C43 C48 C47 -177.1(3) . . . . ?
C44 C43 C48 C47 1.5(5) . . . . ?
N C43 C48 C49 -0.6(4) . . . . ?
C44 C43 C48 C49 178.0(3) . . . . ?
C46 C47 C48 C43 -1.0(5) . . . . ?
C46 C47 C48 C49 -176.4(4) . . . . ?
N C41 C49 C48 -1.1(4) . . . . ?
C31 C41 C49 C48 -178.6(3) . . . . ?
N C41 C49 C50 175.4(3) . . . . ?
C31 C41 C49 C50 -2.1(6) . . . . ?
C43 C48 C49 C41 1.0(4) . . . . ?
C47 C48 C49 C41 176.8(4) . . . . ?
C43 C48 C49 C50 -175.5(3) . . . . ?
C47 C48 C49 C50 0.3(6) . . . . ?
C41 C49 C50 C11 112.4(4) . . . 3_666 ?
C48 C49 C50 C11 -71.8(4) . . . 3_666 ?
