#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:56:28 +0300 (Thu, 05 May 2022) $
#$Revision: 275072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244109.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_7244109
loop_
_publ_author_name
'Galeev, Andrew R.'
'Moroz, Anna A.'
'Dmitriev, Maksim V.'
'Maslivets, Andrey N.'
_publ_section_title
;
 Cycloaddition of Huisgen 1,4-dipoles: synthesis and rapid epimerization
 of functionalized spiropyrido[2,1-b][1,3]oxazine-pyrroles and
 related products.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              578
_journal_page_last               587
_journal_paper_doi               10.1039/d1ra08384h
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C30 H21 N3 O5'
_chemical_formula_sum            'C30 H21 N3 O5'
_chemical_formula_weight         503.50
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-10-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2021-10-31 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.666(8)
_cell_angle_beta                 96.992(8)
_cell_angle_gamma                94.581(8)
_cell_formula_units_Z            4
_cell_length_a                   11.4672(12)
_cell_length_b                   14.0604(14)
_cell_length_c                   15.6426(15)
_cell_measurement_reflns_used    4988
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.1910
_cell_measurement_theta_min      2.2830
_cell_volume                     2454.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      295.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   14.00   57.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509  -99.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   50.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509  -77.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   21.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3978  -99.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega -104.00   78.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3978    0.0000 -150.0000 182

#__ type_ start__ end____ width___ exp.time_
  5 omega   67.00  106.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509  178.0000    0.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0151696000
_diffrn_orient_matrix_UB_12      -0.0503239000
_diffrn_orient_matrix_UB_13      -0.0021106000
_diffrn_orient_matrix_UB_21      0.0463705000
_diffrn_orient_matrix_UB_22      -0.0105772000
_diffrn_orient_matrix_UB_23      -0.0251172000
_diffrn_orient_matrix_UB_31      0.0392994000
_diffrn_orient_matrix_UB_32      0.0014615000
_diffrn_orient_matrix_UB_33      0.0390023000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.486
_diffrn_reflns_theta_min         2.160
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0051(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0558
_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)+(0.0706P)²+0.1863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6772
_reflns_number_total             11448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra08384h2.cif
_cod_data_source_block           psu-1278(r-440-r)
_cod_depositor_comments
'Adding full bibliography for 7244108--7244111.cif.'
_cod_database_code               7244109
_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   0.989
_shelx_estimated_absorpt_t_min   0.950
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C28B)=Sof(H28E)=Sof(H28D)=Sof(H28F)=1-FVAR(1)
 Sof(C28A)=Sof(H28B)=Sof(H28C)=Sof(H28A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C22(H22), C22A(H22A)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C2A(H2A), C3A(H3A),
  C4A(H4A), C5A(H5A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C18A(H18A), C19A(H19A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A)
3.c Idealised Me refined as rotating group:
 C28(H28G,H28H,H28I), C30(H30D,H30E,H30F), C28A(H28B,H28C,H28A), C28B(H28E,
 H28D,H28F), C30A(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.64806(17) 0.48136(15) -0.02056(12) 0.0494(5) Uani 1 1 d . . . . .
N1 N 0.57313(16) 0.43976(13) -0.18053(10) 0.0565(5) Uani 1 1 d . . . . .
O1 O 0.57241(12) 0.27077(9) 0.04542(7) 0.0473(3) Uani 1 1 d . . . . .
C2 C 0.6561(2) 0.58088(16) 0.00300(15) 0.0620(6) Uani 1 1 d . . . . .
H2 H 0.638483 0.619347 -0.038786 0.074 Uiso 1 1 calc R U . . .
N2 N 0.56540(15) 0.24359(12) -0.15008(10) 0.0510(4) Uani 1 1 d . . . . .
O2 O 0.86275(14) 0.37845(13) -0.06155(11) 0.0726(5) Uani 1 1 d . . . . .
C3 C 0.6908(2) 0.62239(17) 0.08967(16) 0.0680(6) Uani 1 1 d . . . . .
H3 H 0.696583 0.689438 0.106498 0.082 Uiso 1 1 calc R U . . .
N3 N 0.68900(17) 0.15500(13) 0.08956(10) 0.0563(5) Uani 1 1 d . . . . .
O3 O 0.96530(17) 0.25953(17) -0.02789(14) 0.1023(7) Uani 1 1 d . . . . .
C4 C 0.7169(2) 0.56544(17) 0.15134(15) 0.0648(6) Uani 1 1 d . . . . .
H4 H 0.739836 0.594619 0.209521 0.078 Uiso 1 1 calc R U . . .
O4 O 0.96858(16) 0.25469(15) 0.15254(12) 0.0964(7) Uani 1 1 d . . . . .
C5 C 0.70984(19) 0.46597(16) 0.12860(13) 0.0567(5) Uani 1 1 d . . . . .
H5 H 0.727920 0.427879 0.170628 0.068 Uiso 1 1 calc R U . . .
O5 O 0.93509(18) 0.09761(16) 0.09261(15) 0.1119(8) Uani 1 1 d . . . . .
C6 C 0.67519(17) 0.42410(14) 0.04179(12) 0.0476(5) Uani 1 1 d . . . . .
C7 C 0.65889(18) 0.31623(14) 0.00260(11) 0.0459(5) Uani 1 1 d . . . . .
C8 C 0.60853(17) 0.31877(14) -0.09173(11) 0.0452(5) Uani 1 1 d . . . . .
C9 C 0.60811(17) 0.41638(14) -0.10484(12) 0.0481(5) Uani 1 1 d . . . . .
C10 C 0.52987(18) 0.36118(17) -0.24556(12) 0.0549(5) Uani 1 1 d . . . . .
C11 C 0.52081(18) 0.26487(16) -0.22958(12) 0.0532(5) Uani 1 1 d . . . . .
C12 C 0.4704(2) 0.18858(19) -0.29693(13) 0.0708(7) Uani 1 1 d . . . . .
H12 H 0.462915 0.125407 -0.286305 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4324(2) 0.2070(2) -0.37760(15) 0.0838(8) Uani 1 1 d . . . . .
H13 H 0.398546 0.156309 -0.422017 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4439(2) 0.3015(2) -0.39425(15) 0.0848(9) Uani 1 1 d . . . . .
H14 H 0.418802 0.312668 -0.450173 0.102 Uiso 1 1 calc R U . . .
C15 C 0.4911(2) 0.3777(2) -0.33052(14) 0.0722(7) Uani 1 1 d . . . . .
H15 H 0.497777 0.440202 -0.342824 0.087 Uiso 1 1 calc R U . . .
C16 C 0.77479(19) 0.26987(15) 0.01472(12) 0.0524(5) Uani 1 1 d . . . . .
C17 C 0.7864(2) 0.20339(16) 0.06857(13) 0.0559(6) Uani 1 1 d . . . . .
C18 C 0.6863(2) 0.11024(17) 0.16233(13) 0.0651(7) Uani 1 1 d . . . . .
H18 H 0.756271 0.110006 0.199226 0.078 Uiso 1 1 calc R U . . .
C19 C 0.5873(3) 0.06802(18) 0.18063(14) 0.0705(7) Uani 1 1 d . . . . .
H19 H 0.590064 0.036662 0.228555 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4757(2) 0.06947(15) 0.12818(13) 0.0599(6) Uani 1 1 d . . . . .
C21 C 0.4722(2) 0.11901(14) 0.05795(12) 0.0516(5) Uani 1 1 d . . . . .
C22 C 0.58128(18) 0.16780(14) 0.03562(12) 0.0486(5) Uani 1 1 d . . . . .
H22 H 0.588328 0.142658 -0.025678 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3659(2) 0.12210(16) 0.00674(13) 0.0589(6) Uani 1 1 d . . . . .
H23 H 0.364254 0.154822 -0.040288 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2627(2) 0.07762(18) 0.02428(16) 0.0711(7) Uani 1 1 d . . . . .
H24 H 0.191636 0.081143 -0.010117 0.085 Uiso 1 1 calc R U . . .
C25 C 0.2648(3) 0.02773(19) 0.09301(17) 0.0778(7) Uani 1 1 d . . . . .
H25 H 0.195312 -0.002894 0.104988 0.093 Uiso 1 1 calc R U . . .
C26 C 0.3697(3) 0.02346(17) 0.14353(16) 0.0756(7) Uani 1 1 d . . . . .
H26 H 0.370456 -0.011020 0.189364 0.091 Uiso 1 1 calc R U . . .
C27 C 0.8771(2) 0.30061(18) -0.02497(14) 0.0623(6) Uani 1 1 d . . . . .
C28 C 0.9580(3) 0.4138(2) -0.10439(18) 0.0956(9) Uani 1 1 d . . . . .
H28G H 0.967236 0.366324 -0.154272 0.143 Uiso 1 1 calc R U . . .
H28H H 1.030031 0.425277 -0.064164 0.143 Uiso 1 1 calc R U . . .
H28I H 0.940099 0.473198 -0.123173 0.143 Uiso 1 1 calc R U . . .
C29 C 0.9052(2) 0.1771(2) 0.10440(16) 0.0742(7) Uani 1 1 d . . . . .
C30 C 1.0920(3) 0.2430(3) 0.1792(2) 0.1460(17) Uani 1 1 d . . . . .
H30D H 1.132861 0.235772 0.128839 0.219 Uiso 1 1 calc R U . . .
H30E H 1.096811 0.186386 0.205782 0.219 Uiso 1 1 calc R U . . .
H30F H 1.127674 0.299100 0.220620 0.219 Uiso 1 1 calc R U . . .
C1A C 0.82323(17) 0.08403(14) 0.57976(12) 0.0458(5) Uani 1 1 d . . . . .
N1A N 0.86368(14) -0.06524(11) 0.48106(10) 0.0483(4) Uani 1 1 d . . . . .
O1A O 0.89012(10) 0.25676(9) 0.47292(7) 0.0418(3) Uani 1 1 d . . . . .
C2A C 0.83539(19) 0.06418(16) 0.66397(13) 0.0573(6) Uani 1 1 d . . . . .
H2A H 0.857029 0.004457 0.674653 0.069 Uiso 1 1 calc R U . . .
N2A N 0.83153(14) 0.05249(11) 0.34820(10) 0.0472(4) Uani 1 1 d . . . . .
O2A O 0.47540(12) 0.17880(12) 0.39413(10) 0.0669(4) Uani 1 1 d . . . . .
C3A C 0.8149(2) 0.13452(18) 0.73178(13) 0.0643(6) Uani 1 1 d . . . . .
H3A H 0.824510 0.122578 0.788791 0.077 Uiso 1 1 calc R U . . .
N3A N 0.78532(13) 0.34823(11) 0.38415(10) 0.0450(4) Uani 1 1 d . . . . .
O3A O 0.58068(14) 0.06354(13) 0.43421(12) 0.0809(5) Uani 1 1 d . . . . .
C4A C 0.7803(2) 0.22214(18) 0.71594(13) 0.0623(6) Uani 1 1 d . . . . .
H4A H 0.766192 0.268457 0.762400 0.075 Uiso 1 1 calc R U . . .
O4A O 0.54298(12) 0.30208(11) 0.27275(8) 0.0586(4) Uani 1 1 d . . . . .
C5A C 0.76610(18) 0.24251(16) 0.63164(13) 0.0529(5) Uani 1 1 d . . . . .
H5A H 0.741377 0.301340 0.620963 0.063 Uiso 1 1 calc R U . . .
O5A O 0.51824(13) 0.39180(12) 0.40132(9) 0.0667(4) Uani 1 1 d . . . . .
C6A C 0.78963(16) 0.17326(14) 0.56425(11) 0.0432(4) Uani 1 1 d . . . . .
C7A C 0.79334(16) 0.18345(13) 0.46925(11) 0.0406(4) Uani 1 1 d . . . . .
C8A C 0.82366(16) 0.08328(13) 0.42997(12) 0.0418(4) Uani 1 1 d . . . . .
C9A C 0.84046(16) 0.02516(14) 0.49640(12) 0.0428(4) Uani 1 1 d . . . . .
C10A C 0.87185(17) -0.10080(14) 0.39469(13) 0.0470(5) Uani 1 1 d . . . . .
C11A C 0.85634(17) -0.04270(14) 0.32903(12) 0.0468(5) Uani 1 1 d . . . . .
C12A C 0.8663(2) -0.08325(16) 0.24194(13) 0.0595(6) Uani 1 1 d . . . . .
H12A H 0.856322 -0.045855 0.198373 0.071 Uiso 1 1 calc R U . . .
C13A C 0.8906(2) -0.17731(16) 0.22106(15) 0.0643(6) Uani 1 1 d . . . . .
H13A H 0.896863 -0.203681 0.163358 0.077 Uiso 1 1 calc R U . . .
C14A C 0.9061(2) -0.23375(16) 0.28593(16) 0.0636(6) Uani 1 1 d . . . . .
H14A H 0.923014 -0.297531 0.271045 0.076 Uiso 1 1 calc R U . . .
C15A C 0.89675(19) -0.19718(15) 0.37041(15) 0.0567(6) Uani 1 1 d . . . . .
H15A H 0.906914 -0.236173 0.412694 0.068 Uiso 1 1 calc R U . . .
C16A C 0.68123(16) 0.21305(13) 0.42467(11) 0.0418(4) Uani 1 1 d . . . . .
C17A C 0.68087(16) 0.29572(14) 0.39204(11) 0.0429(4) Uani 1 1 d . . . . .
C18A C 0.7938(2) 0.44406(15) 0.37377(13) 0.0562(5) Uani 1 1 d . . . . .
H18A H 0.725349 0.474962 0.367429 0.067 Uiso 1 1 calc R U . . .
C19A C 0.8970(2) 0.49305(17) 0.37261(15) 0.0675(6) Uani 1 1 d . . . . .
H19A H 0.899013 0.556882 0.363709 0.081 Uiso 1 1 calc R U . . .
C20A C 1.0060(2) 0.44986(16) 0.38479(13) 0.0574(6) Uani 1 1 d . . . . .
C21A C 1.00312(17) 0.35350(15) 0.39650(12) 0.0465(5) Uani 1 1 d . . . . .
C22A C 0.88815(16) 0.29392(14) 0.39367(11) 0.0423(4) Uani 1 1 d . . . . .
H22A H 0.880136 0.239425 0.344523 0.051 Uiso 1 1 calc R U . . .
C23A C 1.10722(18) 0.31134(18) 0.41072(13) 0.0584(6) Uani 1 1 d . . . . .
H23A H 1.104831 0.247297 0.419064 0.070 Uiso 1 1 calc R U . . .
C24A C 1.2147(2) 0.3643(2) 0.41253(15) 0.0739(7) Uani 1 1 d . . . . .
H24A H 1.284424 0.335660 0.421700 0.089 Uiso 1 1 calc R U . . .
C25A C 1.2188(2) 0.4597(2) 0.40076(17) 0.0862(9) Uani 1 1 d . . . . .
H25A H 1.291196 0.495361 0.402344 0.103 Uiso 1 1 calc R U . . .
C26A C 1.1161(2) 0.5016(2) 0.38676(17) 0.0820(8) Uani 1 1 d . . . . .
H26A H 1.119555 0.565668 0.378391 0.098 Uiso 1 1 calc R U . . .
C27A C 0.57546(19) 0.14472(18) 0.41861(13) 0.0557(5) Uani 1 1 d . . . . .
C28A C 0.3711(2) 0.1094(2) 0.38146(19) 0.0718(10) Uani 0.834(5) 1 d . . P A 1
H28B H 0.321126 0.129374 0.424699 0.108 Uiso 0.834(5) 1 calc R U P A 1
H28C H 0.394580 0.046525 0.387230 0.108 Uiso 0.834(5) 1 calc R U P A 1
H28A H 0.328837 0.106563 0.324065 0.108 Uiso 0.834(5) 1 calc R U P A 1
C28B C 0.4606(13) 0.0168(11) 0.4187(9) 0.072(5) Uani 0.166(5) 1 d . . P A 2
H28E H 0.413752 0.052151 0.457338 0.107 Uiso 0.166(5) 1 calc R U P A 2
H28D H 0.460968 -0.048458 0.429398 0.107 Uiso 0.166(5) 1 calc R U P A 2
H28F H 0.427563 0.015743 0.359079 0.107 Uiso 0.166(5) 1 calc R U P A 2
C29A C 0.56987(18) 0.33554(15) 0.35732(13) 0.0487(5) Uani 1 1 d . . . . .
C30A C 0.4330(2) 0.32667(19) 0.23106(15) 0.0723(7) Uani 1 1 d . . . . .
H30A H 0.412262 0.286020 0.174565 0.108 Uiso 1 1 calc R U . . .
H30B H 0.441535 0.393375 0.224306 0.108 Uiso 1 1 calc R U . . .
H30C H 0.371953 0.316967 0.266560 0.108 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'
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
C2 C1 C6 120.51(18) . . ?
C2 C1 C9 131.63(18) . . ?
C6 C1 C9 107.79(17) . . ?
C9 N1 C10 113.94(18) . . ?
C7 O1 C22 110.77(15) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C8 N2 C11 114.32(18) . . ?
C27 O2 C28 117.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C17 N3 C18 125.36(18) . . ?
C17 N3 C22 112.51(16) . . ?
C18 N3 C22 121.4(2) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C29 O4 C30 115.5(2) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(2) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C7 112.25(16) . . ?
C5 C6 C1 120.50(19) . . ?
C5 C6 C7 127.24(18) . . ?
O1 C7 C6 107.63(16) . . ?
O1 C7 C8 110.36(15) . . ?
O1 C7 C16 110.03(15) . . ?
C6 C7 C16 111.60(16) . . ?
C8 C7 C6 100.91(15) . . ?
C8 C7 C16 115.76(16) . . ?
N2 C8 C7 125.17(18) . . ?
N2 C8 C9 124.63(17) . . ?
C9 C8 C7 110.06(16) . . ?
N1 C9 C1 128.17(18) . . ?
N1 C9 C8 123.07(18) . . ?
C8 C9 C1 108.73(15) . . ?
N1 C10 C11 122.34(17) . . ?
N1 C10 C15 118.9(2) . . ?
C15 C10 C11 118.8(2) . . ?
N2 C11 C10 121.28(18) . . ?
N2 C11 C12 118.8(2) . . ?
C12 C11 C10 119.81(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C7 119.7(2) . . ?
C17 C16 C27 118.7(2) . . ?
C27 C16 C7 121.43(19) . . ?
N3 C17 C29 117.2(2) . . ?
C16 C17 N3 120.54(18) . . ?
C16 C17 C29 122.2(2) . . ?
N3 C18 H18 119.0 . . ?
C19 C18 N3 122.1(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 C26 117.8(2) . . ?
C26 C20 C19 123.5(2) . . ?
C20 C21 C22 121.34(19) . . ?
C23 C21 C20 119.9(2) . . ?
C23 C21 C22 118.74(17) . . ?
O1 C22 N3 107.06(14) . . ?
O1 C22 C21 109.43(16) . . ?
O1 C22 H22 108.6 . . ?
N3 C22 C21 114.49(16) . . ?
N3 C22 H22 108.6 . . ?
C21 C22 H22 108.6 . . ?
C21 C23 H23 119.5 . . ?
C24 C23 C21 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C20 C26 H26 119.1 . . ?
C25 C26 C20 121.8(2) . . ?
C25 C26 H26 119.1 . . ?
O2 C27 C16 113.1(2) . . ?
O3 C27 O2 121.9(2) . . ?
O3 C27 C16 125.0(2) . . ?
O2 C28 H28G 109.5 . . ?
O2 C28 H28H 109.5 . . ?
O2 C28 H28I 109.5 . . ?
H28G C28 H28H 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
O4 C29 C17 110.0(2) . . ?
O5 C29 O4 125.6(2) . . ?
O5 C29 C17 124.3(2) . . ?
O4 C30 H30D 109.5 . . ?
O4 C30 H30E 109.5 . . ?
O4 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C2A C1A C6A 120.18(19) . . ?
C2A C1A C9A 131.03(19) . . ?
C6A C1A C9A 108.79(15) . . ?
C9A N1A C10A 114.36(16) . . ?
C22A O1A C7A 112.21(12) . . ?
C1A C2A H2A 120.6 . . ?
C3A C2A C1A 118.9(2) . . ?
C3A C2A H2A 120.6 . . ?
C8A N2A C11A 114.64(15) . . ?
C27A O2A C28A 114.9(2) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.7(2) . . ?
C4A C3A H3A 119.7 . . ?
C17A N3A C22A 113.14(15) . . ?
C18A N3A C17A 123.99(17) . . ?
C18A N3A C22A 122.76(16) . . ?
C27A O3A C28B 106.8(7) . . ?
C3A C4A H4A 119.5 . . ?
C3A C4A C5A 121.0(2) . . ?
C5A C4A H4A 119.5 . . ?
C29A O4A C30A 116.50(17) . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A C4A 118.3(2) . . ?
C6A C5A H5A 120.9 . . ?
C1A C6A C7A 111.45(17) . . ?
C5A C6A C1A 120.92(17) . . ?
C5A C6A C7A 127.45(18) . . ?
O1A C7A C6A 104.51(13) . . ?
O1A C7A C8A 111.48(15) . . ?
O1A C7A C16A 110.13(14) . . ?
C6A C7A C8A 101.35(14) . . ?
C16A C7A C6A 114.33(16) . . ?
C16A C7A C8A 114.39(14) . . ?
N2A C8A C7A 126.08(16) . . ?
N2A C8A C9A 123.63(17) . . ?
C9A C8A C7A 110.28(16) . . ?
N1A C9A C1A 128.40(16) . . ?
N1A C9A C8A 123.70(18) . . ?
C8A C9A C1A 107.87(16) . . ?
N1A C10A C11A 121.85(17) . . ?
N1A C10A C15A 119.42(18) . . ?
C15A C10A C11A 118.74(19) . . ?
N2A C11A C10A 121.82(17) . . ?
N2A C11A C12A 119.10(17) . . ?
C12A C11A C10A 119.08(18) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A C11A 120.4(2) . . ?
C13A C12A H12A 119.8 . . ?
C12A C13A H13A 119.9 . . ?
C12A C13A C14A 120.2(2) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A C13A 121.0(2) . . ?
C15A C14A H14A 119.5 . . ?
C10A C15A H15A 119.7 . . ?
C14A C15A C10A 120.6(2) . . ?
C14A C15A H15A 119.7 . . ?
C17A C16A C7A 121.34(16) . . ?
C17A C16A C27A 123.47(18) . . ?
C27A C16A C7A 115.19(17) . . ?
N3A C17A C29A 115.01(16) . . ?
C16A C17A N3A 121.23(17) . . ?
C16A C17A C29A 123.69(17) . . ?
N3A C18A H18A 119.2 . . ?
C19A C18A N3A 121.7(2) . . ?
C19A C18A H18A 119.2 . . ?
C18A C19A H19A 119.2 . . ?
C18A C19A C20A 121.6(2) . . ?
C20A C19A H19A 119.2 . . ?
C21A C20A C19A 119.35(19) . . ?
C21A C20A C26A 118.3(2) . . ?
C26A C20A C19A 122.3(2) . . ?
C20A C21A C22A 120.85(18) . . ?
C23A C21A C20A 120.28(19) . . ?
C23A C21A C22A 118.87(18) . . ?
O1A C22A N3A 108.36(14) . . ?
O1A C22A C21A 108.33(13) . . ?
O1A C22A H22A 108.8 . . ?
N3A C22A C21A 113.67(16) . . ?
N3A C22A H22A 108.8 . . ?
C21A C22A H22A 108.8 . . ?
C21A C23A H23A 119.9 . . ?
C24A C23A C21A 120.1(2) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A C23A 120.2(2) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A C24A 119.8(2) . . ?
C26A C25A H25A 120.1 . . ?
C20A C26A H26A 119.4 . . ?
C25A C26A C20A 121.2(3) . . ?
C25A C26A H26A 119.4 . . ?
O2A C27A C16A 114.5(2) . . ?
O3A C27A O2A 123.1(2) . . ?
O3A C27A C16A 122.4(2) . . ?
O2A C28A H28B 109.5 . . ?
O2A C28A H28C 109.5 . . ?
O2A C28A H28A 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H28B C28A H28A 109.5 . . ?
H28C C28A H28A 109.5 . . ?
O3A C28B H28E 109.5 . . ?
O3A C28B H28D 109.5 . . ?
O3A C28B H28F 109.5 . . ?
H28E C28B H28D 109.5 . . ?
H28E C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
O4A C29A C17A 109.69(17) . . ?
O5A C29A O4A 126.58(18) . . ?
O5A C29A C17A 123.69(17) . . ?
O4A C30A H30A 109.5 . . ?
O4A C30A H30B 109.5 . . ?
O4A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(3) . ?
C1 C6 1.388(3) . ?
C1 C9 1.471(3) . ?
N1 C9 1.306(2) . ?
N1 C10 1.383(3) . ?
O1 C7 1.430(2) . ?
O1 C22 1.443(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
N2 C8 1.295(2) . ?
N2 C11 1.376(2) . ?
O2 C27 1.330(3) . ?
O2 C28 1.447(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
N3 C17 1.364(3) . ?
N3 C18 1.392(3) . ?
N3 C22 1.450(2) . ?
O3 C27 1.206(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
O4 C29 1.322(3) . ?
O4 C30 1.456(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
O5 C29 1.187(3) . ?
C6 C7 1.525(3) . ?
C7 C8 1.525(2) . ?
C7 C16 1.532(3) . ?
C8 C9 1.422(3) . ?
C10 C11 1.416(3) . ?
C10 C15 1.412(3) . ?
C11 C12 1.403(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(3) . ?
C16 C27 1.462(3) . ?
C17 C29 1.507(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.323(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.437(3) . ?
C20 C21 1.394(3) . ?
C20 C26 1.397(3) . ?
C21 C22 1.485(3) . ?
C21 C23 1.383(3) . ?
C22 H22 0.9800 . ?
C23 H23 0.9300 . ?
C23 C24 1.373(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(4) . ?
C26 H26 0.9300 . ?
C28 H28G 0.9600 . ?
C28 H28H 0.9600 . ?
C28 H28I 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C1A C2A 1.385(3) . ?
C1A C6A 1.392(3) . ?
C1A C9A 1.467(3) . ?
N1A C9A 1.308(2) . ?
N1A C10A 1.377(2) . ?
O1A C7A 1.442(2) . ?
O1A C22A 1.422(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.380(3) . ?
N2A C8A 1.296(2) . ?
N2A C11A 1.382(2) . ?
O2A C27A 1.317(3) . ?
O2A C28A 1.453(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.376(3) . ?
N3A C17A 1.386(2) . ?
N3A C18A 1.381(2) . ?
N3A C22A 1.461(2) . ?
O3A C27A 1.211(3) . ?
O3A C28B 1.452(13) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(3) . ?
O4A C29A 1.317(2) . ?
O4A C30A 1.443(2) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.378(3) . ?
O5A C29A 1.200(2) . ?
C6A C7A 1.522(2) . ?
C7A C8A 1.524(3) . ?
C7A C16A 1.509(2) . ?
C8A C9A 1.431(2) . ?
C10A C11A 1.419(3) . ?
C10A C15A 1.406(3) . ?
C11A C12A 1.408(3) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.367(3) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.393(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.355(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.346(3) . ?
C16A C27A 1.469(3) . ?
C17A C29A 1.509(3) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.324(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.439(3) . ?
C20A C21A 1.396(3) . ?
C20A C26A 1.401(3) . ?
C21A C22A 1.496(3) . ?
C21A C23A 1.385(3) . ?
C22A H22A 0.9800 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.383(3) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.382(4) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.368(4) . ?
C26A H26A 0.9300 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28A H28A 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28F 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
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
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C6 C7 O1 -119.86(17) . . . . ?
C1 C6 C7 C8 -4.2(2) . . . . ?
C1 C6 C7 C16 119.32(18) . . . . ?
N1 C10 C11 N2 -6.4(3) . . . . ?
N1 C10 C11 C12 176.6(2) . . . . ?
N1 C10 C15 C14 -177.4(2) . . . . ?
O1 C7 C8 N2 -57.2(3) . . . . ?
O1 C7 C8 C9 118.69(18) . . . . ?
O1 C7 C16 C17 -6.7(2) . . . . ?
O1 C7 C16 C27 177.99(16) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C6 C7 179.15(19) . . . . ?
C2 C1 C9 N1 2.5(4) . . . . ?
C2 C1 C9 C8 -175.3(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
N2 C8 C9 C1 171.60(19) . . . . ?
N2 C8 C9 N1 -6.3(3) . . . . ?
N2 C11 C12 C13 -175.9(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
N3 C17 C29 O4 -121.5(2) . . . . ?
N3 C17 C29 O5 56.6(4) . . . . ?
N3 C18 C19 C20 -2.6(4) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
C5 C6 C7 O1 58.7(3) . . . . ?
C5 C6 C7 C8 174.3(2) . . . . ?
C5 C6 C7 C16 -62.1(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C9 N1 179.4(2) . . . . ?
C6 C1 C9 C8 1.6(2) . . . . ?
C6 C7 C8 N2 -170.9(2) . . . . ?
C6 C7 C8 C9 5.1(2) . . . . ?
C6 C7 C16 C17 112.7(2) . . . . ?
C6 C7 C16 C27 -62.6(2) . . . . ?
C7 O1 C22 N3 71.12(18) . . . . ?
C7 O1 C22 C21 -164.26(13) . . . . ?
C7 C8 C9 C1 -4.4(2) . . . . ?
C7 C8 C9 N1 177.69(18) . . . . ?
C7 C16 C17 N3 20.9(3) . . . . ?
C7 C16 C17 C29 -161.58(19) . . . . ?
C7 C16 C27 O2 7.8(3) . . . . ?
C7 C16 C27 O3 -169.9(2) . . . . ?
C8 N2 C11 C10 3.9(3) . . . . ?
C8 N2 C11 C12 -179.0(2) . . . . ?
C8 C7 C16 C17 -132.69(19) . . . . ?
C8 C7 C16 C27 52.0(3) . . . . ?
C9 C1 C2 C3 176.1(2) . . . . ?
C9 C1 C6 C5 -176.81(19) . . . . ?
C9 C1 C6 C7 1.9(2) . . . . ?
C9 N1 C10 C11 2.2(3) . . . . ?
C9 N1 C10 C15 -179.1(2) . . . . ?
C10 N1 C9 C1 -173.8(2) . . . . ?
C10 N1 C9 C8 3.7(3) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 N2 C8 C7 177.41(19) . . . . ?
C11 N2 C8 C9 2.1(3) . . . . ?
C11 C10 C15 C14 1.4(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C13 C14 C15 C10 0.3(4) . . . . ?
C15 C10 C11 N2 174.9(2) . . . . ?
C15 C10 C11 C12 -2.1(3) . . . . ?
C16 C7 C8 N2 68.5(3) . . . . ?
C16 C7 C8 C9 -115.5(2) . . . . ?
C16 C17 C29 O4 60.9(3) . . . . ?
C16 C17 C29 O5 -121.1(3) . . . . ?
C17 N3 C18 C19 177.1(2) . . . . ?
C17 N3 C22 O1 -56.6(2) . . . . ?
C17 N3 C22 C21 -178.12(17) . . . . ?
C17 C16 C27 O2 -167.47(18) . . . . ?
C17 C16 C27 O3 14.8(3) . . . . ?
C18 N3 C17 C16 -158.7(2) . . . . ?
C18 N3 C17 C29 23.7(3) . . . . ?
C18 N3 C22 O1 114.3(2) . . . . ?
C18 N3 C22 C21 -7.2(3) . . . . ?
C18 C19 C20 C21 -1.8(3) . . . . ?
C18 C19 C20 C26 178.0(2) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C19 C20 C21 C23 -179.6(2) . . . . ?
C19 C20 C26 C25 179.0(2) . . . . ?
C20 C21 C22 O1 -117.26(19) . . . . ?
C20 C21 C22 N3 2.9(3) . . . . ?
C20 C21 C23 C24 0.5(3) . . . . ?
C21 C20 C26 C25 -1.2(3) . . . . ?
C21 C23 C24 C25 -1.0(4) . . . . ?
C22 O1 C7 C6 -159.86(13) . . . . ?
C22 O1 C7 C8 90.89(17) . . . . ?
C22 O1 C7 C16 -38.06(18) . . . . ?
C22 N3 C17 C16 11.8(3) . . . . ?
C22 N3 C17 C29 -165.84(17) . . . . ?
C22 N3 C18 C19 7.4(3) . . . . ?
C22 C21 C23 C24 179.6(2) . . . . ?
C23 C21 C22 O1 63.7(2) . . . . ?
C23 C21 C22 N3 -176.13(17) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C20 0.8(4) . . . . ?
C26 C20 C21 C22 -178.43(19) . . . . ?
C26 C20 C21 C23 0.6(3) . . . . ?
C27 C16 C17 N3 -163.72(19) . . . . ?
C27 C16 C17 C29 13.8(3) . . . . ?
C28 O2 C27 O3 -0.9(3) . . . . ?
C28 O2 C27 C16 -178.74(19) . . . . ?
C30 O4 C29 O5 11.6(5) . . . . ?
C30 O4 C29 C17 -170.3(3) . . . . ?
C1A C2A C3A C4A 1.5(3) . . . . ?
C1A C6A C7A O1A -111.19(17) . . . . ?
C1A C6A C7A C8A 4.77(19) . . . . ?
C1A C6A C7A C16A 128.34(17) . . . . ?
N1A C10A C11A N2A -0.4(3) . . . . ?
N1A C10A C11A C12A 179.73(18) . . . . ?
N1A C10A C15A C14A -179.55(19) . . . . ?
O1A C7A C8A N2A -72.9(2) . . . . ?
O1A C7A C8A C9A 108.26(16) . . . . ?
O1A C7A C16A C17A 2.3(2) . . . . ?
O1A C7A C16A C27A -178.79(15) . . . . ?
C2A C1A C6A C5A -1.1(3) . . . . ?
C2A C1A C6A C7A 174.42(16) . . . . ?
C2A C1A C9A N1A 5.7(3) . . . . ?
C2A C1A C9A C8A -176.15(19) . . . . ?
C2A C3A C4A C5A -0.6(3) . . . . ?
N2A C8A C9A C1A -179.32(17) . . . . ?
N2A C8A C9A N1A -1.1(3) . . . . ?
N2A C11A C12A C13A -179.9(2) . . . . ?
C3A C4A C5A C6A -1.1(3) . . . . ?
N3A C17A C29A O4A 85.9(2) . . . . ?
N3A C17A C29A O5A -91.8(2) . . . . ?
N3A C18A C19A C20A -1.9(3) . . . . ?
C4A C5A C6A C1A 1.9(3) . . . . ?
C4A C5A C6A C7A -172.76(17) . . . . ?
C5A C6A C7A O1A 63.9(2) . . . . ?
C5A C6A C7A C8A 179.89(18) . . . . ?
C5A C6A C7A C16A -56.5(2) . . . . ?
C6A C1A C2A C3A -0.7(3) . . . . ?
C6A C1A C9A N1A -174.55(18) . . . . ?
C6A C1A C9A C8A 3.6(2) . . . . ?
C6A C7A C8A N2A 176.35(17) . . . . ?
C6A C7A C8A C9A -2.44(18) . . . . ?
C6A C7A C16A C17A 119.55(19) . . . . ?
C6A C7A C16A C27A -61.5(2) . . . . ?
C7A O1A C22A N3A 67.62(18) . . . . ?
C7A O1A C22A C21A -168.63(15) . . . . ?
C7A C8A C9A C1A -0.49(19) . . . . ?
C7A C8A C9A N1A 177.76(17) . . . . ?
C7A C16A C17A N3A 11.4(3) . . . . ?
C7A C16A C17A C29A -171.86(17) . . . . ?
C7A C16A C27A O2A 168.45(16) . . . . ?
C7A C16A C27A O3A -12.2(3) . . . . ?
C8A N2A C11A C10A -0.1(3) . . . . ?
C8A N2A C11A C12A 179.78(17) . . . . ?
C8A C7A C16A C17A -124.21(19) . . . . ?
C8A C7A C16A C27A 54.7(2) . . . . ?
C9A C1A C2A C3A 179.06(19) . . . . ?
C9A C1A C6A C5A 179.16(17) . . . . ?
C9A C1A C6A C7A -5.4(2) . . . . ?
C9A N1A C10A C11A 0.2(3) . . . . ?
C9A N1A C10A C15A 179.88(17) . . . . ?
C10A N1A C9A C1A 178.38(17) . . . . ?
C10A N1A C9A C8A 0.5(3) . . . . ?
C10A C11A C12A C13A 0.0(3) . . . . ?
C11A N2A C8A C7A -177.85(17) . . . . ?
C11A N2A C8A C9A 0.8(3) . . . . ?
C11A C10A C15A C14A 0.2(3) . . . . ?
C11A C12A C13A C14A -0.2(3) . . . . ?
C12A C13A C14A C15A 0.4(3) . . . . ?
C13A C14A C15A C10A -0.4(3) . . . . ?
C15A C10A C11A N2A 179.90(18) . . . . ?
C15A C10A C11A C12A 0.0(3) . . . . ?
C16A C7A C8A N2A 52.8(2) . . . . ?
C16A C7A C8A C9A -125.97(16) . . . . ?
C16A C17A C29A O4A -91.0(2) . . . . ?
C16A C17A C29A O5A 91.3(3) . . . . ?
C17A N3A C18A C19A 175.24(19) . . . . ?
C17A N3A C22A O1A -52.30(19) . . . . ?
C17A N3A C22A C21A -172.78(14) . . . . ?
C17A C16A C27A O2A -12.6(3) . . . . ?
C17A C16A C27A O3A 166.8(2) . . . . ?
C18A N3A C17A C16A -162.15(18) . . . . ?
C18A N3A C17A C29A 20.9(3) . . . . ?
C18A N3A C22A O1A 123.96(18) . . . . ?
C18A N3A C22A C21A 3.5(2) . . . . ?
C18A C19A C20A C21A 1.2(3) . . . . ?
C18A C19A C20A C26A -177.8(2) . . . . ?
C19A C20A C21A C22A 2.0(3) . . . . ?
C19A C20A C21A C23A -178.23(19) . . . . ?
C19A C20A C26A C25A 178.2(2) . . . . ?
C20A C21A C22A O1A -124.56(19) . . . . ?
C20A C21A C22A N3A -4.1(3) . . . . ?
C20A C21A C23A C24A -0.6(3) . . . . ?
C21A C20A C26A C25A -0.7(4) . . . . ?
C21A C23A C24A C25A 0.4(3) . . . . ?
C22A O1A C7A C6A -164.77(14) . . . . ?
C22A O1A C7A C8A 86.55(17) . . . . ?
C22A O1A C7A C16A -41.53(19) . . . . ?
C22A N3A C17A C16A 14.1(2) . . . . ?
C22A N3A C17A C29A -162.92(15) . . . . ?
C22A N3A C18A C19A -0.6(3) . . . . ?
C22A C21A C23A C24A 179.17(18) . . . . ?
C23A C21A C22A O1A 55.6(2) . . . . ?
C23A C21A C22A N3A 176.12(16) . . . . ?
C23A C24A C25A C26A -0.4(4) . . . . ?
C24A C25A C26A C20A 0.5(4) . . . . ?
C26A C20A C21A C22A -179.03(19) . . . . ?
C26A C20A C21A C23A 0.8(3) . . . . ?
C27A C16A C17A N3A -167.43(17) . . . . ?
C27A C16A C17A C29A 9.3(3) . . . . ?
C28A O2A C27A O3A -3.9(3) . . . . ?
C28A O2A C27A C16A 175.51(19) . . . . ?
C28B O3A C27A O2A 1.2(7) . . . . ?
C28B O3A C27A C16A -178.2(6) . . . . ?
C30A O4A C29A O5A -7.7(3) . . . . ?
C30A O4A C29A C17A 174.70(18) . . . . ?
