#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:17:11 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/33/1573300.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_1573300
loop_
_publ_author_name
'He, Yicheng'
'Yan, Biwei'
'Ma, Cheng'
'Ni, Shaofei'
'Guo, Wusheng'
_publ_section_title
;
 Ni-catalyzed asymmetric decarboxylation for the construction of
 carbocycles with contiguous quaternary carbon stereocenters.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              834
_journal_page_last               839
_journal_paper_doi               10.1039/d4sc06849a
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H25 N O3'
_chemical_formula_sum            'C30 H25 N O3'
_chemical_formula_weight         447.51
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-27
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2021-11-08 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.702(2)
_cell_angle_beta                 109.012(2)
_cell_angle_gamma                103.102(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9067(2)
_cell_length_b                   11.5214(3)
_cell_length_c                   11.6032(3)
_cell_measurement_reflns_used    6463
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      3.9630
_cell_volume                     1205.68(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    1.00    --  -40.73  38.00 -90.00   98
  2  ω      2.00  27.00   1.00    1.00    --   40.73 -99.00   0.00   25
  3  ω     47.00  93.00   1.00    1.00    --   40.73-125.00 -60.00   46
  4  ω     59.00  96.00   1.00    1.00    --   40.73-125.00  60.00   37
  5  ω     41.00  98.00   1.00    1.00    --  107.58-125.00  30.00   57
  6  ω     66.00 121.00   1.00    1.00    --  107.58-125.00  90.00   55
  7  ω     49.00  75.00   1.00    1.00    --  107.58-125.00 -60.00   26
  8  ω     87.00 117.00   1.00    1.00    --  107.58-125.00 -60.00   30
  9  ω     35.00 137.00   1.00    1.00    --  107.58 -61.00-180.00  102
 10  ω     57.00 174.00   1.00    1.00    --  107.58  15.00 -90.00  117
 11  ω    152.00 178.00   1.00    1.00    --  107.58 125.00-150.00   26
 12  ω     91.00 178.00   1.00    1.00    --  107.58  77.00 -60.00   87
 13  ω     84.00 125.00   1.00    1.00    --  107.58  77.00   0.00   41
 14  ω    119.00 178.00   1.00    1.00    --  107.58  61.00 150.00   59
 15  ω     35.00 130.00   1.00    1.00    --  107.58 -45.00   0.00   95
 16  ω     38.00  99.00   1.00    1.00    --  107.58 -94.00 150.00   61
 17  ω    -69.00  27.00   1.00    1.00    --  -40.73  57.00  30.00   96
 18  ω   -104.00 -18.00   1.00    1.00    --  -40.73 -38.00  90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0799044000
_diffrn_orient_matrix_UB_12      -0.0961392000
_diffrn_orient_matrix_UB_13      0.0502100000
_diffrn_orient_matrix_UB_21      -0.1187125000
_diffrn_orient_matrix_UB_22      -0.0487667000
_diffrn_orient_matrix_UB_23      0.0562769000
_diffrn_orient_matrix_UB_31      -0.0926236000
_diffrn_orient_matrix_UB_32      -0.0875361000
_diffrn_orient_matrix_UB_33      -0.1203681000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8318
_diffrn_reflns_point_group_measured_fraction_full 0.607
_diffrn_reflns_point_group_measured_fraction_max 0.580
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.845
_diffrn_reflns_theta_min         3.985
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.0068(7)
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0616P)²+0.2642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.207
_reflns_Friedel_fraction_full    0.216
_reflns_Friedel_fraction_max     0.199
_reflns_number_gt                5503
_reflns_number_total             5676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06849a2.cif
_cod_data_source_block           exp_2926
_cod_depositor_comments
'Adding full bibliography for 1573300--1573302.cif.'
_cod_database_code               1573300
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.0(3)
 -0.0(3)
2. 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
3. Restrained distances
 C62-C61 = C60-C59
 1.32 with sigma of 0.01
 C62-C61 \\sim C60-C59
 with sigma of 0.02
4. Rigid bond restraints
 C61, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C61
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C59 \\sim C60: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C62 \\sim C61: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C59) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
6. Rigid body (RIGU) restrains
 C58, C59, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C58, C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
7. Others
 Sof(H58A)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=1-FVAR(1)
 Sof(H58)=Sof(C59)=Sof(C60)=Sof(H60A)=Sof(H60B)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C13(H13), C43(H43)
8.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C44(H44A,H44B), C50(H50A,H50B)
8.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58A), C58(H58)
8.d X=CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B)
8.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C51(H51A,H51B,H51C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.507
loop_
_space_group_symop_operation_xyz
'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
O1 O 0.6468(2) 0.73409(17) 0.70106(18) 0.0307(4) Uani 1 1 d . . . . .
O2 O 0.8876(2) 0.73992(17) 0.7438(2) 0.0341(5) Uani 1 1 d . . . . .
O3 O 0.4867(2) 0.98422(18) 0.66818(19) 0.0335(4) Uani 1 1 d . . . . .
N1 N 1.0753(3) 0.9652(2) 0.6586(3) 0.0351(5) Uani 1 1 d . . . . .
C00J C 0.7997(3) 0.8946(2) 0.6433(2) 0.0236(5) Uani 1 1 d . . . . .
C1 C 0.6944(3) 0.7646(2) 0.4251(2) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.6124(3) 0.6489(3) 0.4256(3) 0.0319(6) Uani 1 1 d . . . . .
H2 H 0.556646 0.638026 0.476721 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6128(3) 0.5503(3) 0.3516(3) 0.0311(6) Uani 1 1 d . . . . .
H3 H 0.558537 0.474020 0.354674 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6935(3) 0.5633(3) 0.2718(3) 0.0306(6) Uani 1 1 d . . . . .
C5 C 0.7733(3) 0.6788(3) 0.2696(3) 0.0327(6) Uani 1 1 d . . . . .
H5 H 0.826913 0.689909 0.216861 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7740(3) 0.7772(2) 0.3446(3) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.828558 0.853390 0.341600 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6941(3) 0.4559(3) 0.1946(3) 0.0307(6) Uani 1 1 d . . . . .
C8 C 0.7179(3) 0.3513(3) 0.2452(3) 0.0352(6) Uani 1 1 d . . . . .
H8 H 0.729563 0.348259 0.327713 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7240(4) 0.2536(3) 0.1742(3) 0.0383(7) Uani 1 1 d . . . . .
H9 H 0.741869 0.185858 0.209404 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7037(4) 0.2557(3) 0.0507(3) 0.0451(8) Uani 1 1 d . . . . .
H10 H 0.707912 0.189743 0.002720 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6770(4) 0.3567(3) -0.0004(3) 0.0424(7) Uani 1 1 d . . . . .
H11 H 0.661558 0.357918 -0.083714 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6729(3) 0.4560(3) 0.0703(3) 0.0352(6) Uani 1 1 d . . . . .
H12 H 0.655813 0.523594 0.034288 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6971(3) 0.8756(2) 0.5034(2) 0.0273(5) Uani 1 1 d . . . . .
H13 H 0.735443 0.945245 0.468199 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5479(3) 0.8860(3) 0.5083(3) 0.0311(6) Uani 1 1 d . . . . .
H14A H 0.501762 0.928335 0.443211 0.037 Uiso 1 1 calc R U . . .
H14B H 0.482151 0.806555 0.497961 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5788(3) 0.9556(2) 0.6337(3) 0.0279(5) Uani 1 1 d . . . . .
C16 C 0.7468(3) 0.9918(2) 0.7077(2) 0.0242(5) Uani 1 1 d . . . . .
C17 C 0.7909(3) 0.9951(2) 0.8466(2) 0.0250(5) Uani 1 1 d . . . . .
C18 C 0.6920(3) 0.9403(2) 0.9013(3) 0.0313(6) Uani 1 1 d . . . . .
H18 H 0.594263 0.902958 0.852686 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7383(4) 0.9411(3) 1.0286(3) 0.0397(7) Uani 1 1 d . . . . .
H19 H 0.671046 0.904688 1.064188 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8830(4) 0.9954(3) 1.1020(3) 0.0435(7) Uani 1 1 d . . . . .
H20 H 0.913383 0.996574 1.186954 0.052 Uiso 1 1 calc R U . . .
C21 C 0.9828(4) 1.0484(3) 1.0481(3) 0.0423(7) Uani 1 1 d . . . . .
H21 H 1.080962 1.083686 1.097103 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9383(3) 1.0493(3) 0.9223(3) 0.0331(6) Uani 1 1 d . . . . .
H22 H 1.006295 1.085945 0.887573 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9557(3) 0.9342(2) 0.6549(2) 0.0259(5) Uani 1 1 d . . . . .
C24 C 0.8001(3) 1.1142(2) 0.6704(3) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.812585 1.113249 0.594321 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8292(4) 1.2182(3) 0.7343(3) 0.0373(7) Uani 1 1 d . . . . .
C26 C 0.8594(7) 1.3257(3) 0.7907(5) 0.0639(13) Uani 1 1 d . . . . .
H26A H 0.948(4) 1.342(3) 0.848(3) 0.016(7) Uiso 1 1 d . . . . .
H26B H 0.807(10) 1.401(8) 0.800(9) 0.18(4) Uiso 1 1 d . . . . .
C27 C 0.7684(3) 0.7793(2) 0.6996(2) 0.0239(5) Uani 1 1 d . . . . .
C28 C 0.8719(4) 0.6346(3) 0.8076(4) 0.0459(8) Uani 1 1 d . . . . .
H28A H 0.941785 0.589893 0.800919 0.055 Uiso 1 1 calc R U . . .
H28B H 0.772839 0.581793 0.769530 0.055 Uiso 1 1 calc R U . . .
C29 C 0.9002(5) 0.6747(4) 0.9397(4) 0.0631(11) Uani 1 1 d . . . . .
H29A H 0.824881 0.711737 0.946142 0.095 Uiso 1 1 calc R U . . .
H29B H 0.995263 0.731928 0.975261 0.095 Uiso 1 1 calc R U . . .
H29C H 0.898810 0.606389 0.982858 0.095 Uiso 1 1 calc R U . . .
O4 O 1.5080(2) 1.43768(18) 0.7355(2) 0.0363(5) Uani 1 1 d . . . . .
O5 O 1.3437(2) 1.39454(18) 0.4097(2) 0.0336(4) Uani 1 1 d . . . . .
O6 O 1.1080(2) 1.30556(19) 0.28969(19) 0.0364(5) Uani 1 1 d . . . . .
N2 N 0.9212(3) 1.1246(2) 0.4215(2) 0.0329(5) Uani 1 1 d . . . . .
C31 C 1.3144(3) 0.8540(3) 0.1101(3) 0.0367(6) Uani 1 1 d . . . . .
C32 C 1.3529(4) 0.7474(3) 0.1336(3) 0.0423(7) Uani 1 1 d . . . . .
H32 H 1.371605 0.726295 0.212221 0.051 Uiso 1 1 calc R U . . .
C33 C 1.3641(5) 0.6717(4) 0.0409(4) 0.0532(9) Uani 1 1 d . . . . .
H33 H 1.390449 0.600433 0.057751 0.064 Uiso 1 1 calc R U . . .
C34 C 1.3359(5) 0.7021(4) -0.0764(4) 0.0580(10) Uani 1 1 d . . . . .
H34 H 1.342601 0.651039 -0.138590 0.070 Uiso 1 1 calc R U . . .
C35 C 1.2979(5) 0.8082(4) -0.1009(3) 0.0561(10) Uani 1 1 d . . . . .
H35 H 1.278660 0.828654 -0.179846 0.067 Uiso 1 1 calc R U . . .
C36 C 1.2884(4) 0.8841(4) -0.0083(3) 0.0458(8) Uani 1 1 d . . . . .
H36 H 1.264487 0.956251 -0.025161 0.055 Uiso 1 1 calc R U . . .
C37 C 1.3044(3) 0.9359(3) 0.2104(3) 0.0332(6) Uani 1 1 d . . . . .
C38 C 1.2174(3) 0.8940(3) 0.2793(3) 0.0326(6) Uani 1 1 d . . . . .
H38 H 1.159617 0.814760 0.259506 0.039 Uiso 1 1 calc R U . . .
C39 C 1.2152(3) 0.9682(3) 0.3773(3) 0.0292(5) Uani 1 1 d . . . . .
H39 H 1.156515 0.937970 0.422450 0.035 Uiso 1 1 calc R U . . .
C40 C 1.3006(3) 1.0885(2) 0.4091(3) 0.0278(5) Uani 1 1 d . . . . .
C41 C 1.3847(3) 1.1309(3) 0.3376(3) 0.0360(6) Uani 1 1 d . . . . .
H41 H 1.440612 1.210664 0.355716 0.043 Uiso 1 1 calc R U . . .
C42 C 1.3864(3) 1.0559(3) 0.2394(3) 0.0364(6) Uani 1 1 d . . . . .
H42 H 1.442988 1.086296 0.192629 0.044 Uiso 1 1 calc R U . . .
C43 C 1.3007(3) 1.1649(2) 0.5201(3) 0.0277(5) Uani 1 1 d . . . . .
H43 H 1.265003 1.109324 0.570660 0.033 Uiso 1 1 calc R U . . .
C44 C 1.4501(3) 1.2481(3) 0.6045(3) 0.0340(6) Uani 1 1 d . . . . .
H44A H 1.499711 1.206577 0.668812 0.041 Uiso 1 1 calc R U . . .
H44B H 1.513587 1.273674 0.557450 0.041 Uiso 1 1 calc R U . . .
C45 C 1.4166(3) 1.3555(2) 0.6601(3) 0.0295(6) Uani 1 1 d . . . . .
C46 C 1.2481(3) 1.3414(2) 0.6143(2) 0.0259(5) Uani 1 1 d . . . . .
C47 C 1.1960(3) 1.2521(2) 0.4896(2) 0.0242(5) Uani 1 1 d . . . . .
C48 C 1.0409(3) 1.1825(2) 0.4501(2) 0.0243(5) Uani 1 1 d . . . . .
C49 C 1.2247(3) 1.3261(2) 0.3916(2) 0.0259(5) Uani 1 1 d . . . . .
C50 C 1.1248(4) 1.3784(4) 0.1937(3) 0.0522(9) Uani 1 1 d . . . . .
H50A H 1.053263 1.337591 0.114261 0.063 Uiso 1 1 calc R U . . .
H50B H 1.223041 1.387809 0.190071 0.063 Uiso 1 1 calc R U . . .
C51 C 1.1019(5) 1.4992(4) 0.2203(5) 0.0684(13) Uani 1 1 d . . . . .
H51A H 1.108749 1.544390 0.154798 0.103 Uiso 1 1 calc R U . . .
H51B H 1.176454 1.541379 0.296612 0.103 Uiso 1 1 calc R U . . .
H51C H 1.005875 1.489672 0.226516 0.103 Uiso 1 1 calc R U . . .
C52 C 1.1964(3) 1.4560(2) 0.5974(2) 0.0272(5) Uani 1 1 d . . . . .
C53 C 1.0461(3) 1.4486(3) 0.5708(3) 0.0397(7) Uani 1 1 d . . . . .
H53 H 0.980541 1.374725 0.565243 0.048 Uiso 1 1 calc R U . . .
C54 C 0.9945(4) 1.5499(3) 0.5527(4) 0.0492(8) Uani 1 1 d . . . . .
H54 H 0.894360 1.543459 0.535243 0.059 Uiso 1 1 calc R U . . .
C55 C 1.0882(4) 1.6601(3) 0.5599(3) 0.0442(8) Uani 1 1 d . . . . .
H55 H 1.052339 1.727895 0.547260 0.053 Uiso 1 1 calc R U . . .
C56 C 1.2373(4) 1.6685(3) 0.5864(3) 0.0376(7) Uani 1 1 d . . . . .
H56 H 1.301846 1.742805 0.591868 0.045 Uiso 1 1 calc R U . . .
C57 C 1.2915(3) 1.5679(2) 0.6047(3) 0.0302(6) Uani 1 1 d . . . . .
H57 H 1.391807 1.575093 0.622014 0.036 Uiso 1 1 calc R U . . .
C58 C 1.1925(3) 1.2743(3) 0.7069(3) 0.0347(6) Uani 1 1 d . . . . .
H58A H 1.090533 1.254822 0.687688 0.042 Uiso 0.474(9) 1 calc R U P A 2
H58 H 1.107203 1.211178 0.673121 0.042 Uiso 0.526(9) 1 calc R U P A 1
C59 C 1.2491(8) 1.2943(8) 0.8252(7) 0.0511(16) Uani 0.526(9) 1 d D U P A 1
C60 C 1.3290(9) 1.2086(8) 0.8948(8) 0.070(2) Uani 0.526(9) 1 d D U P A 1
H60A H 1.337256 1.141058 0.851854 0.084 Uiso 0.526(9) 1 calc R U P A 1
H60B H 1.369818 1.223408 0.980424 0.084 Uiso 0.526(9) 1 calc R U P A 1
C61 C 1.2905(13) 1.3116(11) 0.9294(9) 0.084(3) Uani 0.474(9) 1 d D U P A 2
H61A H 1.254142 1.378847 0.933141 0.101 Uiso 0.474(9) 1 calc R U P A 2
H61B H 1.343079 1.287282 1.001665 0.101 Uiso 0.474(9) 1 calc R U P A 2
C62 C 1.2640(9) 1.2413(8) 0.8051(7) 0.0471(17) Uani 0.474(9) 1 d D 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'
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
C27 O2 C28 116.4(2) . . ?
C13 C00J C16 103.82(19) . . ?
C23 C00J C13 110.1(2) . . ?
C23 C00J C16 113.4(2) . . ?
C23 C00J C27 111.5(2) . . ?
C27 C00J C13 110.7(2) . . ?
C27 C00J C16 107.1(2) . . ?
C2 C1 C6 117.5(2) . . ?
C2 C1 C13 123.4(2) . . ?
C6 C1 C13 119.1(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 120.2(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C7 122.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C4 121.1(3) . . ?
C12 C7 C4 120.9(3) . . ?
C12 C7 C8 118.0(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C00J C13 H13 106.8 . . ?
C1 C13 C00J 115.4(2) . . ?
C1 C13 H13 106.8 . . ?
C1 C13 C14 116.2(2) . . ?
C14 C13 C00J 104.1(2) . . ?
C14 C13 H13 106.8 . . ?
C13 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 C13 106.8(2) . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
O3 C15 C14 125.0(3) . . ?
O3 C15 C16 124.8(3) . . ?
C14 C15 C16 110.0(2) . . ?
C15 C16 C00J 101.2(2) . . ?
C17 C16 C00J 113.61(19) . . ?
C17 C16 C15 116.0(2) . . ?
C17 C16 C24 113.2(2) . . ?
C24 C16 C00J 108.6(2) . . ?
C24 C16 C15 103.0(2) . . ?
C18 C17 C16 122.3(2) . . ?
C18 C17 C22 118.4(3) . . ?
C22 C17 C16 119.2(2) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
N1 C23 C00J 177.0(3) . . ?
C16 C24 H24 116.9 . . ?
C25 C24 C16 126.2(3) . . ?
C25 C24 H24 116.9 . . ?
C26 C25 C24 175.6(4) . . ?
C25 C26 H26A 108(2) . . ?
C25 C26 H26B 142(5) . . ?
H26A C26 H26B 109(5) . . ?
O1 C27 O2 126.6(2) . . ?
O1 C27 C00J 121.3(2) . . ?
O2 C27 C00J 112.1(2) . . ?
O2 C28 H28A 109.8 . . ?
O2 C28 H28B 109.8 . . ?
O2 C28 C29 109.6(3) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
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 . . ?
C49 O6 C50 116.0(2) . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 C37 120.5(3) . . ?
C36 C31 C37 120.9(3) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C31 121.2(3) . . ?
C38 C37 C42 118.4(3) . . ?
C42 C37 C31 120.4(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C43 119.2(2) . . ?
C41 C40 C39 117.8(3) . . ?
C41 C40 C43 123.0(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C41 120.7(3) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C40 C43 H43 106.9 . . ?
C40 C43 C44 117.0(2) . . ?
C40 C43 C47 114.9(2) . . ?
C44 C43 H43 106.9 . . ?
C44 C43 C47 103.6(2) . . ?
C47 C43 H43 106.9 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C45 C44 C43 106.6(2) . . ?
C45 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
O4 C45 C44 124.9(3) . . ?
O4 C45 C46 124.6(3) . . ?
C44 C45 C46 110.3(2) . . ?
C45 C46 C47 100.9(2) . . ?
C52 C46 C45 117.2(2) . . ?
C52 C46 C47 113.0(2) . . ?
C52 C46 C58 110.8(2) . . ?
C58 C46 C45 105.5(2) . . ?
C58 C46 C47 108.6(2) . . ?
C43 C47 C46 103.6(2) . . ?
C48 C47 C43 110.0(2) . . ?
C48 C47 C46 113.4(2) . . ?
C48 C47 C49 111.3(2) . . ?
C49 C47 C43 110.5(2) . . ?
C49 C47 C46 107.7(2) . . ?
N2 C48 C47 177.5(3) . . ?
O5 C49 O6 125.9(2) . . ?
O5 C49 C47 121.2(2) . . ?
O6 C49 C47 112.9(2) . . ?
O6 C50 H50A 109.6 . . ?
O6 C50 H50B 109.6 . . ?
O6 C50 C51 110.5(3) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C46 118.7(2) . . ?
C57 C52 C46 123.0(2) . . ?
C57 C52 C53 118.3(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.2(3) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.8(3) . . ?
C56 C55 H55 120.6 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(3) . . ?
C57 C56 H56 119.5 . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C46 C58 H58A 115.0 . . ?
C46 C58 H58 115.9 . . ?
C59 C58 C46 128.1(4) . . ?
C59 C58 H58 115.9 . . ?
C62 C58 C46 130.0(4) . . ?
C62 C58 H58A 115.0 . . ?
C58 C59 C60 120.3(8) . . ?
C59 C60 H60A 120.0 . . ?
C59 C60 H60B 120.0 . . ?
H60A C60 H60B 120.0 . . ?
H61A C61 H61B 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C62 C61 H61B 120.0 . . ?
C58 C62 C61 120.0(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 C27 1.205(3) . ?
O2 C27 1.320(3) . ?
O2 C28 1.466(3) . ?
O3 C15 1.207(3) . ?
N1 C23 1.143(4) . ?
C00J C13 1.579(4) . ?
C00J C16 1.581(3) . ?
C00J C23 1.467(4) . ?
C00J C27 1.531(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.401(4) . ?
C1 C13 1.510(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(4) . ?
C4 C5 1.392(4) . ?
C4 C7 1.482(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(4) . ?
C7 C12 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.528(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.518(4) . ?
C15 C16 1.546(4) . ?
C16 C17 1.521(4) . ?
C16 C24 1.531(3) . ?
C17 C18 1.392(4) . ?
C17 C22 1.405(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.288(4) . ?
C25 C26 1.285(5) . ?
C26 H26A 0.88(3) . ?
C26 H26B 1.13(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.487(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O4 C45 1.212(3) . ?
O5 C49 1.205(3) . ?
O6 C49 1.319(3) . ?
O6 C50 1.466(3) . ?
N2 C48 1.148(4) . ?
C31 C32 1.384(5) . ?
C31 C36 1.395(5) . ?
C31 C37 1.494(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(4) . ?
C37 C42 1.391(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.403(4) . ?
C40 C41 1.393(4) . ?
C40 C43 1.512(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.392(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9800 . ?
C43 C44 1.536(4) . ?
C43 C47 1.578(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.509(4) . ?
C45 C46 1.544(4) . ?
C46 C47 1.581(4) . ?
C46 C52 1.524(3) . ?
C46 C58 1.535(4) . ?
C47 C48 1.466(4) . ?
C47 C49 1.525(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.488(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.400(4) . ?
C52 C57 1.393(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.379(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.371(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.384(4) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.286(8) . ?
C58 C62 1.264(8) . ?
C59 C60 1.515(8) . ?
C60 H60A 0.9300 . ?
C60 H60B 0.9300 . ?
C61 H61A 0.9300 . ?
C61 H61B 0.9300 . ?
C61 C62 1.519(8) . ?
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
O3 C15 C16 C00J 160.6(2) . . . . ?
O3 C15 C16 C17 37.2(4) . . . . ?
O3 C15 C16 C24 -87.1(3) . . . . ?
C00J C13 C14 C15 21.6(3) . . . . ?
C00J C16 C17 C18 -100.7(3) . . . . ?
C00J C16 C17 C22 75.7(3) . . . . ?
C00J C16 C24 C25 -152.0(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C13 C14 C15 149.7(2) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C1 C13 C00J 78.6(3) . . . . ?
C2 C1 C13 C14 -43.7(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C7 179.0(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C7 C8 -47.0(4) . . . . ?
C3 C4 C7 C12 133.7(3) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C7 C8 C9 -177.5(3) . . . . ?
C4 C7 C12 C11 178.5(3) . . . . ?
C5 C4 C7 C8 132.1(3) . . . . ?
C5 C4 C7 C12 -47.2(4) . . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
C6 C1 C13 C00J -103.3(3) . . . . ?
C6 C1 C13 C14 134.3(3) . . . . ?
C7 C4 C5 C6 -178.4(3) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C12 C7 C8 C9 1.8(4) . . . . ?
C13 C00J C16 C15 35.5(2) . . . . ?
C13 C00J C16 C17 160.6(2) . . . . ?
C13 C00J C16 C24 -72.5(3) . . . . ?
C13 C00J C27 O1 -58.5(3) . . . . ?
C13 C00J C27 O2 121.7(2) . . . . ?
C13 C1 C2 C3 179.5(3) . . . . ?
C13 C1 C6 C5 -179.0(3) . . . . ?
C13 C14 C15 O3 177.4(3) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C00J -23.1(3) . . . . ?
C14 C15 C16 C17 -146.5(2) . . . . ?
C14 C15 C16 C24 89.2(2) . . . . ?
C15 C16 C17 C18 16.0(3) . . . . ?
C15 C16 C17 C22 -167.6(2) . . . . ?
C15 C16 C24 C25 101.2(3) . . . . ?
C16 C00J C13 C1 -164.6(2) . . . . ?
C16 C00J C13 C14 -36.0(2) . . . . ?
C16 C00J C27 O1 54.0(3) . . . . ?
C16 C00J C27 O2 -125.8(2) . . . . ?
C16 C17 C18 C19 177.3(2) . . . . ?
C16 C17 C22 C21 -176.9(2) . . . . ?
C17 C16 C24 C25 -24.9(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C17 C22 C21 -0.4(4) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C17 -0.7(4) . . . . ?
C22 C17 C18 C19 1.0(4) . . . . ?
C23 C00J C13 C1 73.7(3) . . . . ?
C23 C00J C13 C14 -157.7(2) . . . . ?
C23 C00J C16 C15 155.0(2) . . . . ?
C23 C00J C16 C17 -79.9(3) . . . . ?
C23 C00J C16 C24 47.0(3) . . . . ?
C23 C00J C27 O1 178.6(2) . . . . ?
C23 C00J C27 O2 -1.2(3) . . . . ?
C24 C16 C17 C18 134.8(2) . . . . ?
C24 C16 C17 C22 -48.8(3) . . . . ?
C27 O2 C28 C29 -87.0(3) . . . . ?
C27 C00J C13 C1 -50.0(3) . . . . ?
C27 C00J C13 C14 78.6(2) . . . . ?
C27 C00J C16 C15 -81.6(2) . . . . ?
C27 C00J C16 C17 43.5(3) . . . . ?
C27 C00J C16 C24 170.4(2) . . . . ?
C28 O2 C27 O1 -3.9(4) . . . . ?
C28 O2 C27 C00J 175.9(3) . . . . ?
O4 C45 C46 C47 160.4(3) . . . . ?
O4 C45 C46 C52 37.3(4) . . . . ?
O4 C45 C46 C58 -86.6(3) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C31 C37 C38 C39 176.0(3) . . . . ?
C31 C37 C42 C41 -176.0(3) . . . . ?
C32 C31 C36 C35 1.4(5) . . . . ?
C32 C31 C37 C38 -53.7(4) . . . . ?
C32 C31 C37 C42 124.2(3) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C31 -1.1(6) . . . . ?
C36 C31 C32 C33 -0.6(5) . . . . ?
C36 C31 C37 C38 127.8(3) . . . . ?
C36 C31 C37 C42 -54.3(4) . . . . ?
C37 C31 C32 C33 -179.2(3) . . . . ?
C37 C31 C36 C35 179.9(3) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C38 C37 C42 C41 1.9(4) . . . . ?
C38 C39 C40 C41 1.3(4) . . . . ?
C38 C39 C40 C43 -177.2(2) . . . . ?
C39 C40 C41 C42 -1.3(4) . . . . ?
C39 C40 C43 C44 138.5(2) . . . . ?
C39 C40 C43 C47 -99.6(3) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C40 C43 C44 C45 150.1(2) . . . . ?
C40 C43 C47 C46 -166.1(2) . . . . ?
C40 C43 C47 C48 72.4(3) . . . . ?
C40 C43 C47 C49 -50.9(3) . . . . ?
C41 C40 C43 C44 -39.8(4) . . . . ?
C41 C40 C43 C47 82.1(3) . . . . ?
C42 C37 C38 C39 -1.9(4) . . . . ?
C43 C40 C41 C42 177.1(3) . . . . ?
C43 C44 C45 O4 176.9(3) . . . . ?
C43 C44 C45 C46 0.9(3) . . . . ?
C43 C47 C49 O5 -61.7(3) . . . . ?
C43 C47 C49 O6 118.0(2) . . . . ?
C44 C43 C47 C46 -37.1(3) . . . . ?
C44 C43 C47 C48 -158.7(2) . . . . ?
C44 C43 C47 C49 78.0(3) . . . . ?
C44 C45 C46 C47 -23.6(3) . . . . ?
C44 C45 C46 C52 -146.7(2) . . . . ?
C44 C45 C46 C58 89.4(3) . . . . ?
C45 C46 C47 C43 36.6(2) . . . . ?
C45 C46 C47 C48 155.9(2) . . . . ?
C45 C46 C47 C49 -80.5(2) . . . . ?
C45 C46 C52 C53 -172.2(3) . . . . ?
C45 C46 C52 C57 9.1(4) . . . . ?
C45 C46 C58 C59 45.3(6) . . . . ?
C45 C46 C58 C62 3.9(7) . . . . ?
C46 C47 C49 O5 50.8(3) . . . . ?
C46 C47 C49 O6 -129.4(2) . . . . ?
C46 C52 C53 C54 -178.8(3) . . . . ?
C46 C52 C57 C56 178.9(3) . . . . ?
C46 C58 C59 C60 -107.1(7) . . . . ?
C46 C58 C62 C61 103.4(8) . . . . ?
C47 C43 C44 C45 22.4(3) . . . . ?
C47 C46 C52 C53 71.1(3) . . . . ?
C47 C46 C52 C57 -107.6(3) . . . . ?
C47 C46 C58 C59 152.9(6) . . . . ?
C47 C46 C58 C62 111.4(6) . . . . ?
C48 C47 C49 O5 175.8(2) . . . . ?
C48 C47 C49 O6 -4.5(3) . . . . ?
C49 O6 C50 C51 -81.7(4) . . . . ?
C50 O6 C49 O5 -3.5(4) . . . . ?
C50 O6 C49 C47 176.8(3) . . . . ?
C52 C46 C47 C43 162.5(2) . . . . ?
C52 C46 C47 C48 -78.2(3) . . . . ?
C52 C46 C47 C49 45.4(3) . . . . ?
C52 C46 C58 C59 -82.5(6) . . . . ?
C52 C46 C58 C62 -123.9(6) . . . . ?
C52 C53 C54 C55 0.1(6) . . . . ?
C53 C52 C57 C56 0.2(4) . . . . ?
C53 C54 C55 C56 -0.2(6) . . . . ?
C54 C55 C56 C57 0.3(5) . . . . ?
C55 C56 C57 C52 -0.3(5) . . . . ?
C57 C52 C53 C54 -0.1(5) . . . . ?
C58 C46 C47 C43 -74.1(3) . . . . ?
C58 C46 C47 C48 45.2(3) . . . . ?
C58 C46 C47 C49 168.8(2) . . . . ?
C58 C46 C52 C53 -51.1(3) . . . . ?
C58 C46 C52 C57 130.3(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0(3)
2 -0.0(3)
