#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:11:51 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572113.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_1572113
loop_
_publ_author_name
'Minko, Yury'
'Fetrow, Taylor V.'
'Sharma, Shikha'
'Cashman, Brenna K.'
'Tondreau, Aaron M.'
_publ_section_title
;
 Flexible interactions of the rare-earth elements Y, La, and Lu with
 phosphorus in metallacyclohexane rings.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              12138
_journal_page_last               12147
_journal_paper_doi               10.1039/d4sc02077d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C43 H62 N2 O P Y, C4 H8 O'
_chemical_formula_sum            'C47 H70 N2 O2 P Y'
_chemical_formula_weight         814.93
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-03
_audit_creation_method
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.158(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0823(13)
_cell_length_b                   28.934(4)
_cell_length_c                   15.635(2)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.16
_cell_volume                     4502.9(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.164
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1510 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.8412.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         11171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+1.1172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8799
_reflns_number_total             11171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02077d2.cif
_cod_data_source_block           BiAmpYInd
_cod_depositor_comments
'Adding full bibliography for 1572109--1572117.cif.'
_cod_original_cell_volume        4503.1(10)
_cod_database_code               1572113
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.624
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C46(H46A,H46B), C45(H45A,H45B), C44(H44A,H44B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C36(H36), C35(H35), C20(H20), C18(H18), C16(H16), C12(H12),
 C10(H10), C8(H8)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C22(H22A,H22B,H22C), C21(H21A,
 H21B,H21C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Y1 Y 0.23073(2) 0.62088(2) 0.24959(2) 0.01288(6) Uani 1 1 d . . . . .
P1 P -0.02032(5) 0.58004(2) 0.17085(4) 0.01669(12) Uani 1 1 d . . . . .
O1 O 0.27350(15) 0.67481(5) 0.36027(9) 0.0185(3) Uani 1 1 d . . . . .
O2 O 0.7999(3) 0.76972(8) 0.34508(19) 0.0659(7) Uani 1 1 d . . . . .
N0AA N 0.06541(18) 0.66668(6) 0.18012(12) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.10496(18) 0.58226(6) 0.33141(11) 0.0167(4) Uani 1 1 d . . . . .
C27 C 0.3959(2) 0.55308(7) 0.21443(13) 0.0139(4) Uani 1 1 d . . . . .
C23 C 0.3364(2) 0.57153(7) 0.13397(13) 0.0140(4) Uani 1 1 d . . . . .
H23 H 0.275291 0.555118 0.092252 0.017 Uiso 1 1 calc R . . . .
C24 C 0.3786(2) 0.61732(7) 0.12299(13) 0.0145(4) Uani 1 1 d . . . . .
C28 C 0.3410(2) 0.64505(8) 0.03972(14) 0.0192(4) Uani 1 1 d . . . . .
H28 H 0.342639 0.678573 0.055411 0.023 Uiso 1 1 calc R . . . .
C29 C 0.2009(2) 0.63361(8) -0.00819(15) 0.0226(5) Uani 1 1 d . . . . .
H29A H 0.197306 0.600961 -0.025093 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.181118 0.652955 -0.060101 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.134394 0.639560 0.029849 0.034 Uiso 1 1 calc GR . . . .
C30 C 0.4444(3) 0.63722(10) -0.02086(16) 0.0325(6) Uani 1 1 d . . . . .
H30A H 0.443232 0.604647 -0.038169 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.534124 0.645341 0.009328 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.421967 0.656651 -0.072467 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.4725(2) 0.62848(7) 0.19883(13) 0.0141(4) Uani 1 1 d . . . . .
C26 C 0.4839(2) 0.58814(7) 0.25635(14) 0.0144(4) Uani 1 1 d . . . . .
C37 C 0.5796(2) 0.58805(7) 0.33498(14) 0.0166(4) Uani 1 1 d . . . . .
C36 C 0.6584(2) 0.62662(7) 0.35259(15) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.722891 0.627125 0.404012 0.024 Uiso 1 1 calc R . . . .
C35 C 0.6478(2) 0.66566(7) 0.29741(15) 0.0209(5) Uani 1 1 d . . . . .
H35 H 0.705810 0.691209 0.313006 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5571(2) 0.66802(7) 0.22240(14) 0.0170(4) Uani 1 1 d . . . . .
C38 C 0.5529(2) 0.71053(8) 0.16666(16) 0.0247(5) Uani 1 1 d . . . . .
H38A H 0.617024 0.733374 0.195052 0.037 Uiso 1 1 calc GR . . . .
H38B H 0.462155 0.723660 0.158361 0.037 Uiso 1 1 calc GR . . . .
H38C H 0.576782 0.702266 0.110263 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.6026(2) 0.54679(8) 0.39452(14) 0.0217(5) Uani 1 1 d . . . . .
H39A H 0.635871 0.520842 0.363661 0.033 Uiso 1 1 calc GR . . . .
H39B H 0.517863 0.538058 0.413333 0.033 Uiso 1 1 calc GR . . . .
H39C H 0.669039 0.554670 0.445241 0.033 Uiso 1 1 calc GR . . . .
C31 C 0.3845(2) 0.50280(7) 0.24001(14) 0.0166(4) Uani 1 1 d . . . . .
H31 H 0.418815 0.500089 0.303440 0.020 Uiso 1 1 calc R . . . .
C33 C 0.4742(2) 0.47293(7) 0.19152(16) 0.0240(5) Uani 1 1 d . . . . .
H33A H 0.447330 0.477055 0.128947 0.036 Uiso 1 1 calc GR . . . .
H33B H 0.464357 0.440352 0.206493 0.036 Uiso 1 1 calc GR . . . .
H33C H 0.568172 0.482305 0.208158 0.036 Uiso 1 1 calc GR . . . .
C32 C 0.2404(2) 0.48487(8) 0.22381(16) 0.0222(5) Uani 1 1 d . . . . .
H32A H 0.185481 0.502998 0.257934 0.033 Uiso 1 1 calc GR . . . .
H32B H 0.239299 0.452315 0.240978 0.033 Uiso 1 1 calc GR . . . .
H32C H 0.203836 0.487780 0.162112 0.033 Uiso 1 1 calc GR . . . .
C1 C -0.0595(2) 0.64186(7) 0.14939(15) 0.0199(5) Uani 1 1 d . . . . .
H1A H -0.088621 0.647243 0.086685 0.024 Uiso 1 1 calc R . . . .
H1B H -0.131812 0.652141 0.181042 0.024 Uiso 1 1 calc R . . . .
C2 C -0.0321(2) 0.57338(8) 0.28742(14) 0.0195(4) Uani 1 1 d . . . . .
H2A H -0.095945 0.595984 0.305496 0.023 Uiso 1 1 calc R . . . .
H2B H -0.061392 0.541785 0.299950 0.023 Uiso 1 1 calc R . . . .
C15 C 0.1301(2) 0.57616(7) 0.41988(14) 0.0167(4) Uani 1 1 d . . . . .
C20 C 0.2640(2) 0.58081(7) 0.46209(14) 0.0189(4) Uani 1 1 d . . . . .
H20 H 0.332356 0.586185 0.427852 0.023 Uiso 1 1 calc R . . . .
C19 C 0.3002(2) 0.57790(7) 0.55095(14) 0.0212(5) Uani 1 1 d . . . . .
C22 C 0.4447(3) 0.58460(8) 0.59159(16) 0.0285(5) Uani 1 1 d . . . . .
H22A H 0.495392 0.556263 0.585019 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.449343 0.591643 0.653301 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.483450 0.610252 0.562893 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.2005(3) 0.56871(7) 0.60126(15) 0.0245(5) Uani 1 1 d . . . . .
H18 H 0.223735 0.566298 0.662410 0.029 Uiso 1 1 calc R . . . .
C17 C 0.0674(3) 0.56305(7) 0.56237(15) 0.0234(5) Uani 1 1 d . . . . .
C21 C -0.0410(3) 0.55366(9) 0.61626(17) 0.0311(6) Uani 1 1 d . . . . .
H21A H -0.107727 0.578544 0.607621 0.047 Uiso 1 1 calc GR . . . .
H21B H -0.001049 0.552174 0.677583 0.047 Uiso 1 1 calc GR . . . .
H21C H -0.084690 0.524150 0.598633 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.0330(2) 0.56665(7) 0.47296(15) 0.0196(4) Uani 1 1 d . . . . .
H16 H -0.058058 0.562598 0.447070 0.024 Uiso 1 1 calc R . . . .
C3 C -0.1627(2) 0.54755(8) 0.10830(15) 0.0226(5) Uani 1 1 d . . . . .
C4 C -0.1545(3) 0.55310(11) 0.01239(17) 0.0430(7) Uani 1 1 d . . . . .
H4A H -0.227136 0.535472 -0.022041 0.064 Uiso 1 1 calc GR . . . .
H4B H -0.067672 0.541541 0.000967 0.064 Uiso 1 1 calc GR . . . .
H4C H -0.163529 0.585849 -0.003449 0.064 Uiso 1 1 calc GR . . . .
C5 C -0.2960(2) 0.56560(9) 0.12852(18) 0.0297(6) Uani 1 1 d . . . . .
H5A H -0.305172 0.598410 0.113132 0.045 Uiso 1 1 calc GR . . . .
H5B H -0.298845 0.561861 0.190497 0.045 Uiso 1 1 calc GR . . . .
H5C H -0.369892 0.548164 0.094956 0.045 Uiso 1 1 calc GR . . . .
C6 C -0.1474(3) 0.49614(9) 0.13215(19) 0.0341(6) Uani 1 1 d . . . . .
H6A H -0.151155 0.492228 0.193985 0.051 Uiso 1 1 calc GR . . . .
H6B H -0.060926 0.484815 0.119649 0.051 Uiso 1 1 calc GR . . . .
H6C H -0.220457 0.478549 0.098054 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.0636(2) 0.71357(7) 0.16146(14) 0.0197(4) Uani 1 1 d . . . . .
C12 C 0.1780(2) 0.74031(7) 0.19303(14) 0.0208(5) Uani 1 1 d . . . . .
H12 H 0.254216 0.725388 0.224833 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1832(3) 0.78750(8) 0.17932(15) 0.0258(5) Uani 1 1 d . . . . .
C14 C 0.3055(3) 0.81486(9) 0.21907(17) 0.0338(6) Uani 1 1 d . . . . .
H14A H 0.335776 0.834246 0.174542 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.377570 0.793555 0.242848 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.282301 0.834499 0.265578 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.0737(3) 0.80929(8) 0.13034(17) 0.0331(6) Uani 1 1 d . . . . .
H10 H 0.076641 0.841585 0.119814 0.040 Uiso 1 1 calc R . . . .
C9 C -0.0394(3) 0.78424(9) 0.09691(18) 0.0355(6) Uani 1 1 d . . . . .
C8 C -0.0453(3) 0.73693(8) 0.11344(16) 0.0275(5) Uani 1 1 d . . . . .
H8 H -0.124723 0.720255 0.091721 0.033 Uiso 1 1 calc R . . . .
C13 C -0.1581(4) 0.80753(11) 0.0419(2) 0.0617(11) Uani 1 1 d . . . . .
H13A H -0.177151 0.792167 -0.014617 0.092 Uiso 1 1 calc GR . . . .
H13B H -0.136973 0.840124 0.033622 0.092 Uiso 1 1 calc GR . . . .
H13C H -0.237043 0.805340 0.071042 0.092 Uiso 1 1 calc GR . . . .
C40 C 0.3979(2) 0.69372(8) 0.40807(16) 0.0268(5) Uani 1 1 d . . . . .
H40A H 0.441839 0.714465 0.370695 0.032 Uiso 1 1 calc R . . . .
H40B H 0.461160 0.668594 0.429643 0.032 Uiso 1 1 calc R . . . .
C41 C 0.3561(3) 0.72025(9) 0.48269(17) 0.0354(6) Uani 1 1 d . . . . .
H41A H 0.416615 0.746810 0.499403 0.042 Uiso 1 1 calc R . . . .
H41B H 0.355367 0.700086 0.533763 0.042 Uiso 1 1 calc R . . . .
C42 C 0.2152(3) 0.73634(8) 0.44551(16) 0.0296(6) Uani 1 1 d . . . . .
H42A H 0.162848 0.744189 0.491978 0.036 Uiso 1 1 calc R . . . .
H42B H 0.217408 0.763439 0.407101 0.036 Uiso 1 1 calc R . . . .
C43 C 0.1586(2) 0.69449(8) 0.39537(15) 0.0226(5) Uani 1 1 d . . . . .
H43A H 0.122873 0.672061 0.433766 0.027 Uiso 1 1 calc R . . . .
H43B H 0.085678 0.703339 0.348064 0.027 Uiso 1 1 calc R . . . .
C46 C 0.7063(4) 0.84222(13) 0.3244(3) 0.0633(10) Uani 1 1 d . . . . .
H46A H 0.686011 0.869247 0.358887 0.076 Uiso 1 1 calc R . . . .
H46B H 0.641001 0.841079 0.269960 0.076 Uiso 1 1 calc R . . . .
C45 C 0.8511(4) 0.84404(13) 0.3058(3) 0.0771(13) Uani 1 1 d . . . . .
H45A H 0.852830 0.849597 0.243520 0.093 Uiso 1 1 calc R . . . .
H45B H 0.902859 0.868714 0.340086 0.093 Uiso 1 1 calc R . . . .
C44 C 0.9062(3) 0.79769(11) 0.3324(3) 0.0566(9) Uani 1 1 d . . . . .
H44A H 0.952712 0.784518 0.286830 0.068 Uiso 1 1 calc R . . . .
H44B H 0.971577 0.800104 0.386651 0.068 Uiso 1 1 calc R . . . .
C47 C 0.7044(4) 0.79887(11) 0.3742(3) 0.0619(10) Uani 1 1 d . . . . .
H47A H 0.728749 0.804898 0.437045 0.074 Uiso 1 1 calc R . . . .
H47B H 0.614041 0.784598 0.363225 0.074 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 '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
O1 Y1 P1 129.81(4) . . ?
O1 Y1 C27 126.61(6) . . ?
O1 Y1 C23 145.34(6) . . ?
O1 Y1 C24 121.40(6) . . ?
O1 Y1 C25 95.48(6) . . ?
O1 Y1 C26 98.28(6) . . ?
N0AA Y1 P1 60.45(5) . . ?
N0AA Y1 O1 89.96(6) . . ?
N0AA Y1 C27 139.60(6) . . ?
N0AA Y1 C23 109.40(6) . . ?
N0AA Y1 C24 97.03(6) . . ?
N0AA Y1 C25 116.27(6) . . ?
N0AA Y1 C26 147.10(6) . . ?
N2 Y1 P1 60.08(5) . . ?
N2 Y1 O1 87.96(6) . . ?
N2 Y1 N0AA 97.21(7) . . ?
N2 Y1 C27 100.29(6) . . ?
N2 Y1 C23 116.47(6) . . ?
N2 Y1 C24 147.22(6) . . ?
N2 Y1 C25 146.29(6) . . ?
N2 Y1 C26 114.78(6) . . ?
C27 Y1 P1 98.28(5) . . ?
C27 Y1 C25 51.60(6) . . ?
C27 Y1 C26 30.86(6) . . ?
C23 Y1 P1 84.78(5) . . ?
C23 Y1 C27 30.60(6) . . ?
C23 Y1 C24 30.76(6) . . ?
C23 Y1 C25 50.41(6) . . ?
C23 Y1 C26 50.29(6) . . ?
C24 Y1 P1 102.94(5) . . ?
C24 Y1 C27 51.75(6) . . ?
C24 Y1 C25 31.02(6) . . ?
C24 Y1 C26 51.68(6) . . ?
C25 Y1 P1 133.01(5) . . ?
C25 Y1 C26 31.52(6) . . ?
C26 Y1 P1 129.10(5) . . ?
C1 P1 Y1 80.15(7) . . ?
C1 P1 C2 103.49(10) . . ?
C1 P1 C3 105.60(11) . . ?
C2 P1 Y1 79.17(7) . . ?
C2 P1 C3 107.44(10) . . ?
C3 P1 Y1 169.50(7) . . ?
C40 O1 Y1 132.56(13) . . ?
C40 O1 C43 109.09(16) . . ?
C43 O1 Y1 118.31(12) . . ?
C44 O2 C47 106.3(2) . . ?
C1 N0AA Y1 113.54(13) . . ?
C7 N0AA Y1 131.06(15) . . ?
C7 N0AA C1 115.40(18) . . ?
C2 N2 Y1 113.39(13) . . ?
C15 N2 Y1 127.39(14) . . ?
C15 N2 C2 117.29(17) . . ?
C23 C27 Y1 73.52(11) . . ?
C23 C27 C26 106.52(17) . . ?
C23 C27 C31 123.96(18) . . ?
C26 C27 Y1 75.45(11) . . ?
C26 C27 C31 128.62(18) . . ?
C31 C27 Y1 124.79(13) . . ?
Y1 C23 H23 116.7 . . ?
C27 C23 Y1 75.89(12) . . ?
C27 C23 H23 124.1 . . ?
C27 C23 C24 111.74(18) . . ?
C24 C23 Y1 74.89(11) . . ?
C24 C23 H23 124.1 . . ?
C23 C24 Y1 74.35(11) . . ?
C23 C24 C28 124.02(19) . . ?
C23 C24 C25 106.47(17) . . ?
C28 C24 Y1 121.45(13) . . ?
C25 C24 Y1 75.54(12) . . ?
C25 C24 C28 129.07(18) . . ?
C24 C28 H28 108.0 . . ?
C24 C28 C29 112.95(18) . . ?
C24 C28 C30 110.40(18) . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 109.38(19) . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C25 Y1 73.44(12) . . ?
C24 C25 C26 107.78(17) . . ?
C24 C25 C34 132.69(19) . . ?
C26 C25 Y1 74.94(11) . . ?
C34 C25 Y1 121.15(13) . . ?
C34 C25 C26 119.35(19) . . ?
C27 C26 Y1 73.69(11) . . ?
C27 C26 C25 107.45(18) . . ?
C27 C26 C37 132.17(19) . . ?
C25 C26 Y1 73.53(11) . . ?
C37 C26 Y1 122.30(14) . . ?
C37 C26 C25 120.16(18) . . ?
C26 C37 C39 123.07(19) . . ?
C36 C37 C26 117.31(19) . . ?
C36 C37 C39 119.5(2) . . ?
C37 C36 H36 118.6 . . ?
C37 C36 C35 122.8(2) . . ?
C35 C36 H36 118.6 . . ?
C36 C35 H35 118.7 . . ?
C34 C35 C36 122.5(2) . . ?
C34 C35 H35 118.7 . . ?
C25 C34 C38 122.7(2) . . ?
C35 C34 C25 117.86(19) . . ?
C35 C34 C38 119.36(19) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C31 H31 107.9 . . ?
C27 C31 C33 109.52(17) . . ?
C27 C31 C32 113.09(17) . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 110.29(18) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C1 H1A 110.6 . . ?
P1 C1 H1B 110.6 . . ?
N0AA C1 P1 105.50(14) . . ?
N0AA C1 H1A 110.6 . . ?
N0AA C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
P1 C2 H2A 111.0 . . ?
P1 C2 H2B 111.0 . . ?
N2 C2 P1 103.90(14) . . ?
N2 C2 H2A 111.0 . . ?
N2 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N2 C15 C20 117.84(19) . . ?
N2 C15 C16 125.6(2) . . ?
C16 C15 C20 116.5(2) . . ?
C15 C20 H20 118.5 . . ?
C19 C20 C15 123.0(2) . . ?
C19 C20 H20 118.5 . . ?
C20 C19 C22 120.0(2) . . ?
C20 C19 C18 118.6(2) . . ?
C18 C19 C22 121.4(2) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C18 C17 C21 120.8(2) . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 C21 119.3(2) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C4 C3 P1 107.85(17) . . ?
C4 C3 C6 108.8(2) . . ?
C5 C3 P1 110.54(16) . . ?
C5 C3 C4 110.9(2) . . ?
C5 C3 C6 109.9(2) . . ?
C6 C3 P1 108.85(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N0AA C7 C12 118.7(2) . . ?
N0AA C7 C8 124.6(2) . . ?
C8 C7 C12 116.7(2) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.4(2) . . ?
C11 C12 H12 118.8 . . ?
C12 C11 C14 120.1(2) . . ?
C12 C11 C10 119.1(2) . . ?
C10 C11 C14 120.8(2) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 C13 120.7(2) . . ?
C8 C9 C13 119.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C40 H40A 110.7 . . ?
O1 C40 H40B 110.7 . . ?
O1 C40 C41 105.2(2) . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C40 C41 H41A 111.2 . . ?
C40 C41 H41B 111.2 . . ?
C40 C41 C42 102.6(2) . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
H42A C42 H42B 109.2 . . ?
C43 C42 C41 101.93(19) . . ?
C43 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
O1 C43 C42 104.45(19) . . ?
O1 C43 H43A 110.9 . . ?
O1 C43 H43B 110.9 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
H46A C46 H46B 109.1 . . ?
C45 C46 H46A 111.2 . . ?
C45 C46 H46B 111.2 . . ?
C47 C46 H46A 111.2 . . ?
C47 C46 H46B 111.2 . . ?
C47 C46 C45 102.8(3) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C44 C45 C46 103.9(3) . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
O2 C44 C45 107.7(3) . . ?
O2 C44 H44A 110.2 . . ?
O2 C44 H44B 110.2 . . ?
C45 C44 H44A 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O2 C47 C46 105.7(3) . . ?
O2 C47 H47A 110.6 . . ?
O2 C47 H47B 110.6 . . ?
C46 C47 H47A 110.6 . . ?
C46 C47 H47B 110.6 . . ?
H47A C47 H47B 108.7 . . ?
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
Y1 P1 2.8856(6) . ?
Y1 O1 2.3193(14) . ?
Y1 N0AA 2.2667(17) . ?
Y1 N2 2.2383(18) . ?
Y1 C27 2.686(2) . ?
Y1 C23 2.656(2) . ?
Y1 C24 2.663(2) . ?
Y1 C25 2.690(2) . ?
Y1 C26 2.709(2) . ?
P1 C1 1.851(2) . ?
P1 C2 1.855(2) . ?
P1 C3 1.858(2) . ?
O1 C40 1.461(3) . ?
O1 C43 1.473(3) . ?
O2 C44 1.382(4) . ?
O2 C47 1.409(4) . ?
N0AA C1 1.463(3) . ?
N0AA C7 1.387(3) . ?
N2 C2 1.465(3) . ?
N2 C15 1.377(3) . ?
C27 C23 1.410(3) . ?
C27 C26 1.435(3) . ?
C27 C31 1.518(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.410(3) . ?
C24 C28 1.525(3) . ?
C24 C25 1.432(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.526(3) . ?
C28 C30 1.533(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 C26 1.467(3) . ?
C25 C34 1.439(3) . ?
C26 C37 1.437(3) . ?
C37 C36 1.372(3) . ?
C37 C39 1.509(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.415(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.369(3) . ?
C34 C38 1.504(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.536(3) . ?
C31 C32 1.526(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C15 C20 1.412(3) . ?
C15 C16 1.408(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(3) . ?
C19 C22 1.506(3) . ?
C19 C18 1.397(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.393(4) . ?
C17 C21 1.507(3) . ?
C17 C16 1.390(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16 0.9500 . ?
C3 C4 1.523(4) . ?
C3 C5 1.521(3) . ?
C3 C6 1.535(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.412(3) . ?
C7 C8 1.401(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(3) . ?
C11 C14 1.513(3) . ?
C11 C10 1.391(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.381(4) . ?
C9 C8 1.396(3) . ?
C9 C13 1.517(4) . ?
C8 H8 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.512(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.505(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.534(5) . ?
C46 C47 1.478(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.486(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
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
C12 H12 O1 0.95 2.56 3.249(3) 130.0 . 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
Y1 P1 C1 N0AA 4.67(12) . . . . ?
Y1 P1 C2 N2 -14.08(12) . . . . ?
Y1 P1 C3 C4 -52.5(5) . . . . ?
Y1 P1 C3 C5 -173.8(3) . . . . ?
Y1 P1 C3 C6 65.4(5) . . . . ?
Y1 O1 C40 C41 -169.33(15) . . . . ?
Y1 O1 C43 C42 -164.61(14) . . . . ?
Y1 N0AA C1 P1 -6.39(17) . . . . ?
Y1 N0AA C7 C12 -4.1(3) . . . . ?
Y1 N0AA C7 C8 176.46(17) . . . . ?
Y1 N2 C2 P1 19.61(16) . . . . ?
Y1 N2 C15 C20 -22.2(3) . . . . ?
Y1 N2 C15 C16 156.29(16) . . . . ?
Y1 C27 C23 C24 67.07(15) . . . . ?
Y1 C27 C26 C25 -66.32(13) . . . . ?
Y1 C27 C26 C37 119.1(2) . . . . ?
Y1 C27 C31 C33 167.09(14) . . . . ?
Y1 C27 C31 C32 43.6(2) . . . . ?
Y1 C23 C24 C28 -117.69(19) . . . . ?
Y1 C23 C24 C25 69.32(14) . . . . ?
Y1 C24 C28 C29 -58.2(2) . . . . ?
Y1 C24 C28 C30 178.98(15) . . . . ?
Y1 C24 C25 C26 67.67(14) . . . . ?
Y1 C24 C25 C34 -117.4(2) . . . . ?
Y1 C25 C26 C27 66.43(14) . . . . ?
Y1 C25 C26 C37 -118.20(18) . . . . ?
Y1 C25 C34 C35 91.1(2) . . . . ?
Y1 C25 C34 C38 -91.2(2) . . . . ?
Y1 C26 C37 C36 -89.3(2) . . . . ?
Y1 C26 C37 C39 94.9(2) . . . . ?
O1 C40 C41 C42 -30.3(3) . . . . ?
N0AA C7 C12 C11 -178.3(2) . . . . ?
N0AA C7 C8 C9 -179.7(2) . . . . ?
N2 C15 C20 C19 176.47(19) . . . . ?
N2 C15 C16 C17 -177.12(19) . . . . ?
C27 C23 C24 Y1 -67.69(15) . . . . ?
C27 C23 C24 C28 174.62(19) . . . . ?
C27 C23 C24 C25 1.6(2) . . . . ?
C27 C26 C37 C36 173.6(2) . . . . ?
C27 C26 C37 C39 -2.2(4) . . . . ?
C23 C27 C26 Y1 67.50(14) . . . . ?
C23 C27 C26 C25 1.2(2) . . . . ?
C23 C27 C26 C37 -173.4(2) . . . . ?
C23 C27 C31 C33 74.1(3) . . . . ?
C23 C27 C31 C32 -49.3(3) . . . . ?
C23 C24 C28 C29 33.6(3) . . . . ?
C23 C24 C28 C30 -89.2(3) . . . . ?
C23 C24 C25 Y1 -68.49(14) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C23 C24 C25 C34 174.1(2) . . . . ?
C24 C25 C26 Y1 -66.65(14) . . . . ?
C24 C25 C26 C27 -0.2(2) . . . . ?
C24 C25 C26 C37 175.14(18) . . . . ?
C24 C25 C34 C35 -172.9(2) . . . . ?
C24 C25 C34 C38 4.8(4) . . . . ?
C28 C24 C25 Y1 119.0(2) . . . . ?
C28 C24 C25 C26 -173.3(2) . . . . ?
C28 C24 C25 C34 1.6(4) . . . . ?
C25 C24 C28 C29 -155.1(2) . . . . ?
C25 C24 C28 C30 82.1(3) . . . . ?
C25 C26 C37 C36 -0.5(3) . . . . ?
C25 C26 C37 C39 -176.27(19) . . . . ?
C26 C27 C23 Y1 -68.83(14) . . . . ?
C26 C27 C23 C24 -1.8(2) . . . . ?
C26 C27 C31 C33 -93.5(2) . . . . ?
C26 C27 C31 C32 143.1(2) . . . . ?
C26 C25 C34 C35 1.6(3) . . . . ?
C26 C25 C34 C38 179.31(19) . . . . ?
C26 C37 C36 C35 0.5(3) . . . . ?
C37 C36 C35 C34 0.5(3) . . . . ?
C36 C35 C34 C25 -1.6(3) . . . . ?
C36 C35 C34 C38 -179.4(2) . . . . ?
C34 C25 C26 Y1 117.60(18) . . . . ?
C34 C25 C26 C27 -175.97(18) . . . . ?
C34 C25 C26 C37 -0.6(3) . . . . ?
C39 C37 C36 C35 176.5(2) . . . . ?
C31 C27 C23 Y1 121.20(19) . . . . ?
C31 C27 C23 C24 -171.73(18) . . . . ?
C31 C27 C26 Y1 -123.2(2) . . . . ?
C31 C27 C26 C25 170.51(19) . . . . ?
C31 C27 C26 C37 -4.1(4) . . . . ?
C1 P1 C2 N2 -91.08(15) . . . . ?
C1 P1 C3 C4 69.6(2) . . . . ?
C1 P1 C3 C5 -51.7(2) . . . . ?
C1 P1 C3 C6 -172.50(17) . . . . ?
C1 N0AA C7 C12 176.68(19) . . . . ?
C1 N0AA C7 C8 -2.8(3) . . . . ?
C2 P1 C1 N0AA 80.92(15) . . . . ?
C2 P1 C3 C4 179.59(18) . . . . ?
C2 P1 C3 C5 58.2(2) . . . . ?
C2 P1 C3 C6 -62.53(19) . . . . ?
C2 N2 C15 C20 174.79(18) . . . . ?
C2 N2 C15 C16 -6.8(3) . . . . ?
C15 N2 C2 P1 -175.01(14) . . . . ?
C15 C20 C19 C22 -178.2(2) . . . . ?
C15 C20 C19 C18 1.8(3) . . . . ?
C20 C15 C16 C17 1.3(3) . . . . ?
C20 C19 C18 C17 -0.6(3) . . . . ?
C19 C18 C17 C21 -179.3(2) . . . . ?
C19 C18 C17 C16 -0.1(3) . . . . ?
C22 C19 C18 C17 179.4(2) . . . . ?
C18 C17 C16 C15 -0.3(3) . . . . ?
C21 C17 C16 C15 178.9(2) . . . . ?
C16 C15 C20 C19 -2.1(3) . . . . ?
C3 P1 C1 N0AA -166.31(14) . . . . ?
C3 P1 C2 N2 157.50(14) . . . . ?
C7 N0AA C1 P1 173.00(15) . . . . ?
C7 C12 C11 C14 176.5(2) . . . . ?
C7 C12 C11 C10 -2.1(4) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
C12 C11 C10 C9 0.9(4) . . . . ?
C11 C10 C9 C8 1.2(4) . . . . ?
C11 C10 C9 C13 -178.7(3) . . . . ?
C14 C11 C10 C9 -177.7(3) . . . . ?
C10 C9 C8 C7 -2.1(4) . . . . ?
C8 C7 C12 C11 1.3(3) . . . . ?
C13 C9 C8 C7 177.8(3) . . . . ?
C40 O1 C43 C42 17.4(2) . . . . ?
C40 C41 C42 C43 40.4(3) . . . . ?
C41 C42 C43 O1 -35.6(2) . . . . ?
C43 O1 C40 C41 8.3(2) . . . . ?
C46 C45 C44 O2 12.2(5) . . . . ?
C45 C46 C47 O2 -29.1(4) . . . . ?
C44 O2 C47 C46 38.4(4) . . . . ?
C47 O2 C44 C45 -31.4(4) . . . . ?
C47 C46 C45 C44 10.3(5) . . . . ?
