#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:38:51 +0200 (Sat 05 de Apr de 2025) $
#$Revision: 298988 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/36/7063637.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_7063637
loop_
_publ_author_name
'Singh, Gurjaspreet'
'Markan, Pallavi'
'Kaur, Navneet'
'Gupta, Sofia'
Tamana,
'Malik, Pooja'
'Sahoo, Subash Chandra'
'Gill, Baljinder Singh'
'Baliyan, Deepanjali'
_publ_section_title
;
 Absorption and anti-bacterial studies of an acetylene-functionalized
 Schiff base for detection of Sn(ii) and inhibition of E. coli
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4256
_journal_page_last               4267
_journal_paper_doi               10.1039/D4NJ04322G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '2(C30 H22 N2 O2)'
_chemical_formula_sum            'C60 H44 N4 O4'
_chemical_formula_weight         884.99
_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     dual
_audit_creation_date             2024-04-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-15 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                94.638(5)
_cell_angle_beta                 99.617(5)
_cell_angle_gamma                97.997(4)
_cell_formula_units_Z            4
_cell_length_a                   14.5040(7)
_cell_length_b                   17.0753(9)
_cell_length_c                   19.3494(13)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7710
_cell_measurement_theta_min      3.3700
_cell_volume                     4652.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   6.00   0.50   15.00    --   -9.32  91.00  94.00   86
  2  ω      4.00  38.00   0.50   15.00    --    9.60 -91.00 -18.00   68
  3  ω    -15.00  13.00   0.50   15.00    --   -9.32  38.00-150.00   56
  4  ω    -36.00  16.00   0.50   15.00    --   -9.32 -77.00-150.00  104
  5  ω    -16.00  47.00   0.50   15.00    --   -9.32  57.00 120.00  126
  6  ω    -38.00  14.00   0.50   15.00    --   -9.32 -77.00   0.00  104
  7  ω      8.00  55.00   0.50   15.00    --    9.60-125.00-150.00   94
  8  ω     -2.00  74.00   0.50   15.00    --    9.60  19.00  60.00  152
  9  ω     11.00  37.00   0.50   15.00    --    9.60 -99.00  60.00   52
 10  ω    -35.00  -5.00   0.50   15.00    --    9.60 123.00  34.03   60
 11  ω     -7.00  42.00   0.50   15.00    --    9.60 -99.00 -90.00   98
 12  ω    -10.00  15.00   0.50   15.00    --    9.60  77.00 -90.00   50
 13  ω     17.00  42.00   0.50   15.00    --    9.60  77.00 -90.00   50
 14  ω     -9.00  17.00   0.50   15.00    --    9.60 -99.00-150.00   52
 15  ω     -1.00  24.00   0.50   15.00    --    9.60  57.00-120.00   50
 16  ω     38.00  63.00   0.50   15.00    --    9.60  57.00-120.00   50
 17  ω    -41.00  28.00   0.50   15.00    --    9.60 -77.00  60.00  138
 18  ω    -54.00  22.00   0.50   15.00    --    9.60 -19.00-120.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374649000
_diffrn_orient_matrix_UB_12      0.0194317000
_diffrn_orient_matrix_UB_13      0.0268624000
_diffrn_orient_matrix_UB_21      -0.0080588000
_diffrn_orient_matrix_UB_22      -0.0315682000
_diffrn_orient_matrix_UB_23      0.0210008000
_diffrn_orient_matrix_UB_31      0.0324422000
_diffrn_orient_matrix_UB_32      -0.0201414000
_diffrn_orient_matrix_UB_33      -0.0153501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65667
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         65667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.2835
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.474
_refine_ls_shift/su_mean         0.105
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1496P)²+4.4213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2932
_refine_ls_wR_factor_ref         0.4904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8756
_reflns_number_total             65667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04322g2.cif
_cod_data_source_block           gjp-plsbphbnap
_cod_depositor_comments          'Adding full bibliography for 7063637.cif.'
_cod_database_code               7063637
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O'
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9429(8)
 0.0571(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C01K(H01A,H01B), C02I(H02A,H02B), C02Q(H02C,H02D), C02S(H02E,H02F), C02Y(H02L,
 H02N), C03E(H03K,H03M), C03F(H03C,H03E), C03I(H03F,H03I)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00X(H00X),
 C012(H012), C013(H013), C015(H015), C016(H016), C017(H017), C019(H019),
 C01C(H01C), C01F(H01F), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C020(H020), C022(H022), C023(H023), C025(H025), C026(H026),
 C028(H028), C029(H029), C02B(H02I), C02D(H02G), C02F(H02K), C02H(H02H),
 C02J(H02J), C02M(H02M), C02O(H02O), C02P(H02P), C02U(H02U), C02V(H02V),
 C02X(H02X), C030(H030), C031(H031), C032(H032), C033(H033), C035(H035),
 C037(H037), C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03J),
 C03D(H03D), C03J(H03P), C03N(H03N), C03P(H03T)
3.c :
 C03G(H03G), C03H(H03H), C03L(H03L), C03M(H03R), C03O(H03O), C03Q(H03Q),
 C03R(H03U), C03S(H03S)
;
_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.551
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
O001 O 0.6508(7) 0.0535(6) 0.2320(5) 0.081(3) Uani 1 1 d . . . . .
O002 O 0.8502(7) 0.1964(6) 0.7680(5) 0.081(3) Uani 1 1 d . . . . .
O003 O -0.1505(7) 0.6963(6) -0.2311(5) 0.080(3) Uani 1 1 d . . . . .
O004 O -0.6513(7) 0.9463(6) -0.7318(5) 0.081(3) Uani 1 1 d . . . . .
N005 N 0.8559(8) -0.0036(6) 0.5640(6) 0.062(3) Uani 1 1 d . . . . .
O006 O 1.6505(7) -0.4460(6) 1.2320(5) 0.080(3) Uani 1 1 d . . . . .
N007 N -0.1452(9) 0.4965(7) -0.4358(6) 0.064(3) Uani 1 1 d . . . . .
N008 N 0.6450(9) 0.2529(7) 0.4362(6) 0.067(3) Uani 1 1 d . . . . .
O009 O 0.1506(7) 0.3046(6) -0.2682(5) 0.080(3) Uani 1 1 d . . . . .
N00A N 0.3548(8) 0.2463(6) 0.0641(6) 0.060(3) Uani 1 1 d . . . . .
N00B N -0.3558(8) 0.7534(6) -0.5638(6) 0.062(3) Uani 1 1 d . . . . .
O00C O 1.1511(8) -0.1956(6) 0.7321(5) 0.082(3) Uani 1 1 d . . . . .
C00D C 1.3190(10) -0.0145(8) 1.0969(7) 0.062(4) Uani 1 1 d . . . . .
H00D H 1.352400 0.017141 1.137089 0.075 Uiso 1 1 calc R U . . .
N00E N 0.1459(8) 0.5030(6) -0.0642(6) 0.062(3) Uani 1 1 d . . . . .
C00F C 0.3193(10) 0.4853(8) 0.0965(7) 0.066(4) Uani 1 1 d . . . . .
H00F H 0.353215 0.516982 0.136477 0.079 Uiso 1 1 calc R U . . .
C00G C 1.1826(10) -0.2357(7) 0.9036(7) 0.063(4) Uani 1 1 d . . . . .
H00G H 1.151154 -0.267353 0.862839 0.075 Uiso 1 1 calc R U . . .
C00H C 0.1805(10) 0.2643(7) -0.0964(7) 0.064(4) Uani 1 1 d . . . . .
H00H H 0.146026 0.232495 -0.136157 0.077 Uiso 1 1 calc R U . . .
N00I N 1.3557(8) -0.2538(6) 1.0645(5) 0.059(3) Uani 1 1 d . . . . .
N00J N 1.1459(8) 0.0035(6) 0.9362(6) 0.063(3) Uani 1 1 d . . . . .
C00K C 0.4109(10) 0.4253(8) 0.3890(8) 0.068(4) Uani 1 1 d . . . . .
H00K H 0.372548 0.457880 0.407313 0.082 Uiso 1 1 calc R U . . .
C00L C 1.0892(10) -0.1759(8) 0.6106(8) 0.068(4) Uani 1 1 d . . . . .
H00L H 1.127097 -0.208722 0.591979 0.081 Uiso 1 1 calc R U . . .
O00M O 0.3499(8) 0.4458(6) 0.2684(5) 0.084(3) Uani 1 1 d . . . . .
C00N C 0.0883(10) 0.3245(8) -0.3903(8) 0.066(4) Uani 1 1 d . . . . .
H00N H 0.126177 0.292124 -0.409423 0.079 Uiso 1 1 calc R U . . .
C00O C 1.2815(9) -0.1413(8) 1.0252(7) 0.052(4) Uani 1 1 d . . . . .
C00P C 1.1683(10) -0.1580(9) 0.9142(7) 0.069(4) Uani 1 1 d . . . . .
H00P H 1.125742 -0.137813 0.881491 0.083 Uiso 1 1 calc R U . . .
C00Q C 1.0928(11) -0.1643(8) 0.6821(8) 0.063(4) Uani 1 1 d . . . . .
C00R C -0.5892(10) 0.9258(8) -0.6105(8) 0.066(4) Uani 1 1 d . . . . .
H00R H -0.626770 0.958836 -0.591745 0.079 Uiso 1 1 calc R U . . .
C00S C 1.3316(10) -0.0919(8) 1.0860(7) 0.064(4) Uani 1 1 d . . . . .
H00S H 1.373509 -0.112476 1.118838 0.077 Uiso 1 1 calc R U . . .
C00T C 1.0936(10) 0.0494(8) 0.9557(7) 0.062(4) Uani 1 1 d . . . . .
H00T H 1.094332 0.059210 1.003797 0.074 Uiso 1 1 calc R U . . .
C00U C 0.2068(10) 0.4721(8) -0.0112(8) 0.059(4) Uani 1 1 d . . . . .
C00V C -0.4714(9) 0.8389(8) -0.5924(8) 0.054(4) Uani 1 1 d . . . . .
C00W C 0.7176(10) 0.1402(8) 0.4748(7) 0.055(4) Uani 1 1 d . . . . .
C00X C 0.3314(10) 0.4072(9) 0.0860(8) 0.070(4) Uani 1 1 d . . . . .
H00X H 0.372563 0.386508 0.119375 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.5301(10) 0.3388(8) 0.4085(8) 0.056(4) Uani 1 1 d . . . . .
C00Z C 1.2933(10) -0.2224(8) 1.0127(8) 0.057(4) Uani 1 1 d . . . . .
C010 C 0.9720(10) -0.0891(8) 0.5927(8) 0.057(4) Uani 1 1 d . . . . .
C011 C 0.2192(10) 0.3909(8) -0.0245(7) 0.056(4) Uani 1 1 d . . . . .
C012 C 0.2567(9) 0.5181(8) 0.0478(8) 0.059(4) Uani 1 1 d . . . . .
H012 H 0.249205 0.571131 0.055632 0.070 Uiso 1 1 calc R U . . .
C013 C 1.2436(10) -0.2676(8) 0.9533(8) 0.065(4) Uani 1 1 d . . . . .
H013 H 1.250679 -0.320713 0.945812 0.078 Uiso 1 1 calc R U . . .
C014 C 0.7952(10) 0.0284(8) 0.5127(8) 0.055(4) Uani 1 1 d . . . . .
C015 C 0.9748(11) -0.0792(7) 0.6653(8) 0.067(4) Uani 1 1 d . . . . .
H015 H 0.935294 -0.047893 0.683706 0.080 Uiso 1 1 calc R U . . .
C016 C 1.2564(10) 0.0176(8) 1.0482(7) 0.064(4) Uani 1 1 d . . . . .
H016 H 1.247163 0.070003 1.056909 0.077 Uiso 1 1 calc R U . . .
C017 C 1.5280(10) -0.3901(8) 1.0675(7) 0.067(4) Uani 1 1 d . . . . .
H017 H 1.525931 -0.397754 1.019059 0.080 Uiso 1 1 calc R U . . .
C018 C 0.9091(11) 0.1648(8) 0.8179(9) 0.065(4) Uani 1 1 d . . . . .
C019 C -0.4082(10) 0.8014(8) -0.5445(8) 0.066(4) Uani 1 1 d . . . . .
H019 H -0.405671 0.813265 -0.496441 0.080 Uiso 1 1 calc R U . . .
C01A C 0.7814(10) 0.1090(8) 0.5260(7) 0.053(4) Uani 1 1 d . . . . .
C01B C 0.4715(11) 0.1604(8) 0.0918(8) 0.060(4) Uani 1 1 d . . . . .
C01C C 0.2427(11) 0.2317(8) -0.0484(8) 0.068(4) Uani 1 1 d . . . . .
H01C H 0.250369 0.178814 -0.057148 0.081 Uiso 1 1 calc R U . . .
C01D C -0.0294(10) 0.4115(8) -0.4078(8) 0.057(4) Uani 1 1 d . . . . .
C01E C 1.4706(10) -0.3403(8) 1.0937(8) 0.058(4) Uani 1 1 d . . . . .
C01F C 0.4661(11) 0.3645(8) 0.2910(7) 0.071(4) Uani 1 1 d . . . . .
H01F H 0.463799 0.355819 0.242641 0.085 Uiso 1 1 calc R U . . .
C01G C -0.2067(10) 0.5284(8) -0.4881(8) 0.055(4) Uani 1 1 d . . . . .
C01H C -0.2933(10) 0.7234(8) -0.5115(7) 0.051(4) Uani 1 1 d . . . . .
C01I C 0.2926(10) 0.2758(8) 0.0114(8) 0.057(4) Uani 1 1 d . . . . .
C01J C 0.5911(11) 0.0853(8) 0.1827(8) 0.062(4) Uani 1 1 d . . . . .
C01K C 0.7875(10) 0.2456(9) 0.7905(8) 0.074(5) Uani 1 1 d . . . . .
H01A H 0.759198 0.221834 0.827408 0.089 Uiso 1 1 calc R U . . .
H01B H 0.736929 0.247662 0.751275 0.089 Uiso 1 1 calc R U . . .
C01L C -0.2425(10) 0.7668(8) -0.4521(7) 0.066(4) Uani 1 1 d . . . . .
H01L H -0.248793 0.820021 -0.443559 0.079 Uiso 1 1 calc R U . . .
C01M C 0.1688(10) 0.3425(8) -0.0863(7) 0.063(4) Uani 1 1 d . . . . .
H01M H 0.128267 0.363837 -0.119588 0.076 Uiso 1 1 calc R U . . .
C01N C -0.0254(10) 0.4203(8) -0.3346(8) 0.064(4) Uani 1 1 d . . . . .
H01N H -0.064822 0.451404 -0.315694 0.076 Uiso 1 1 calc R U . . .
C01O C -0.5355(11) 0.8661(8) -0.7082(7) 0.069(4) Uani 1 1 d . . . . .
H01O H -0.538422 0.858368 -0.756687 0.083 Uiso 1 1 calc R U . . .
C01P C 1.0353(11) -0.1155(8) 0.7095(8) 0.075(5) Uani 1 1 d . . . . .
H01P H 1.038139 -0.107463 0.757931 0.090 Uiso 1 1 calc R U . . .
C01Q C 0.4718(10) 0.3880(8) 0.4331(8) 0.065(4) Uani 1 1 d . . . . .
H01Q H 0.473779 0.396352 0.481414 0.078 Uiso 1 1 calc R U . . .
C01R C 0.4084(10) 0.2000(8) 0.0443(8) 0.064(4) Uani 1 1 d . . . . .
H01R H 0.407582 0.190421 -0.003778 0.077 Uiso 1 1 calc R U . . .
C01S C 1.2185(9) -0.1090(8) 0.9750(7) 0.051(3) Uani 1 1 d . . . . .
C01T C 1.6640(14) -0.5746(11) 1.1822(9) 0.086(6) Uani 1 1 d . . . . .
C01U C 0.5285(10) 0.1098(8) 0.0661(7) 0.066(4) Uani 1 1 d . . . . .
H01U H 0.526417 0.101363 0.017795 0.079 Uiso 1 1 calc R U . . .
C01V C -0.3307(10) 0.5930(8) -0.5854(7) 0.061(4) Uani 1 1 d . . . . .
H01V H -0.371666 0.614080 -0.618554 0.073 Uiso 1 1 calc R U . . .
C01W C 0.0925(10) 0.5492(8) -0.0457(7) 0.062(4) Uani 1 1 d . . . . .
H01W H 0.092969 0.559329 0.002296 0.074 Uiso 1 1 calc R U . . .
C01X C 0.5920(10) 0.3001(8) 0.4559(7) 0.064(4) Uani 1 1 d . . . . .
H01X H 0.593134 0.310371 0.503974 0.077 Uiso 1 1 calc R U . . .
C01Y C -0.2819(10) 0.6423(8) -0.5248(7) 0.054(4) Uani 1 1 d . . . . .
C01Z C -0.0918(11) 0.6651(8) -0.1819(9) 0.069(4) Uani 1 1 d . . . . .
C020 C 1.5340(11) -0.3662(7) 1.2097(7) 0.066(4) Uani 1 1 d . . . . .
H020 H 1.535989 -0.359176 1.258101 0.079 Uiso 1 1 calc R U . . .
C021 C -0.2193(10) 0.6093(8) -0.4752(7) 0.055(4) Uani 1 1 d . . . . .
C022 C -0.5290(10) 0.8881(8) -0.5669(7) 0.063(4) Uani 1 1 d . . . . .
H022 H -0.526847 0.895994 -0.518485 0.076 Uiso 1 1 calc R U . . .
C023 C 0.9736(10) 0.1391(9) 0.9338(8) 0.071(4) Uani 1 1 d . . . . .
H023 H 0.976244 0.146967 0.982269 0.086 Uiso 1 1 calc R U . . .
C024 C 1.2087(10) -0.0273(8) 0.9880(8) 0.058(4) Uani 1 1 d . . . . .
C025 C -0.0259(10) 0.6392(8) -0.0658(8) 0.068(4) Uani 1 1 d . . . . .
H025 H -0.021741 0.647709 -0.017171 0.081 Uiso 1 1 calc R U . . .
C026 C -0.2569(10) 0.4831(9) -0.5470(8) 0.068(4) Uani 1 1 d . . . . .
H026 H -0.249745 0.429930 -0.554494 0.081 Uiso 1 1 calc R U . . .
C027 C 0.4081(10) 0.4134(9) 0.3178(8) 0.064(4) Uani 1 1 d . . . . .
C028 C 0.9658(10) 0.1160(8) 0.7908(7) 0.068(4) Uani 1 1 d . . . . .
H028 H 0.962583 0.107760 0.742265 0.081 Uiso 1 1 calc R U . . .
C029 C 0.6700(10) 0.0917(8) 0.4138(7) 0.062(4) Uani 1 1 d . . . . .
H029 H 0.629517 0.112537 0.380065 0.074 Uiso 1 1 calc R U . . .
C02A C -0.1651(14) 0.8247(10) -0.1812(9) 0.087(6) Uani 1 1 d . . . . .
C02B C 0.5263(10) 0.3293(8) 0.3363(8) 0.071(4) Uani 1 1 d . . . . .
H02I H 0.566012 0.297936 0.318038 0.085 Uiso 1 1 calc R U . . .
C02C C 0.0296(10) 0.5884(8) -0.0935(8) 0.061(4) Uani 1 1 d . . . . .
C02D C 0.0348(11) 0.3842(8) -0.2905(7) 0.070(4) Uani 1 1 d . . . . .
H02G H 0.037564 0.392311 -0.242078 0.084 Uiso 1 1 calc R U . . .
C02E C 0.0924(10) 0.3352(8) -0.3176(8) 0.058(4) Uani 1 1 d . . . . .
C02F C 0.7446(11) -0.0165(9) 0.4539(8) 0.071(4) Uani 1 1 d . . . . .
H02K H 0.751111 -0.069769 0.446488 0.085 Uiso 1 1 calc R U . . .
C02G C 1.0309(11) 0.0892(7) 0.9073(8) 0.059(4) Uani 1 1 d . . . . .
C02H C -0.0875(10) 0.6776(8) -0.1099(8) 0.068(4) Uani 1 1 d . . . . .
H02H H -0.124894 0.710822 -0.091205 0.082 Uiso 1 1 calc R U . . .
C02I C 0.7132(10) 0.0032(9) 0.2094(8) 0.077(5) Uani 1 1 d . . . . .
H02A H 0.762611 -0.000521 0.248923 0.092 Uiso 1 1 calc R U . . .
H02B H 0.743131 0.027272 0.173358 0.092 Uiso 1 1 calc R U . . .
C02J C 0.4743(10) 0.1703(8) 0.1645(8) 0.071(4) Uani 1 1 d . . . . .
H02J H 0.434755 0.201650 0.182838 0.085 Uiso 1 1 calc R U . . .
C02K C 0.7059(10) 0.2213(9) 0.4875(8) 0.059(4) Uani 1 1 d . . . . .
C02L C -0.5934(10) 0.9142(8) -0.6820(8) 0.060(4) Uani 1 1 d . . . . .
C02M C 1.4744(11) -0.3287(8) 1.1660(8) 0.067(4) Uani 1 1 d . . . . .
H02M H 1.436690 -0.295645 1.184612 0.080 Uiso 1 1 calc R U . . .
C02N C 0.6663(13) -0.0763(11) 0.1814(9) 0.081(5) Uani 1 1 d . . . . .
C02O C -0.0917(10) 0.4492(8) -0.4560(7) 0.062(4) Uani 1 1 d . . . . .
H02O H -0.093015 0.438585 -0.504041 0.075 Uiso 1 1 calc R U . . .
C02P C 0.7565(10) 0.2672(8) 0.5467(8) 0.065(4) Uani 1 1 d . . . . .
H02P H 0.750626 0.320610 0.553934 0.078 Uiso 1 1 calc R U . . .
C02Q C -0.2137(10) 0.7461(8) -0.2092(8) 0.076(5) Uani 1 1 d . . . . .
H02C H -0.244219 0.722099 -0.173427 0.091 Uiso 1 1 calc R U . . .
H02D H -0.262434 0.750136 -0.249079 0.091 Uiso 1 1 calc R U . . .
C02R C 1.5920(11) -0.4150(8) 1.1822(8) 0.062(4) Uani 1 1 d . . . . .
C02S C 1.7126(11) -0.4958(9) 1.2093(8) 0.081(5) Uani 1 1 d . . . . .
H02E H 1.762406 -0.499501 1.248613 0.097 Uiso 1 1 calc R U . . .
H02F H 1.741929 -0.472099 1.172853 0.097 Uiso 1 1 calc R U . . .
C02T C 0.2822(9) 0.3578(8) 0.0253(7) 0.053(4) Uani 1 1 d . . . . .
C02U C -0.4745(10) 0.8297(7) -0.6658(7) 0.062(4) Uani 1 1 d . . . . .
H02U H -0.435053 0.798895 -0.685003 0.074 Uiso 1 1 calc R U . . .
C02V C 0.0278(10) 0.3624(8) -0.4334(7) 0.061(4) Uani 1 1 d . . . . .
H02V H 0.025198 0.354556 -0.481860 0.074 Uiso 1 1 calc R U . . .
C02W C -0.6638(12) 1.0750(11) -0.6806(8) 0.075(5) Uani 1 1 d . . . . .
C02X C -0.1700(9) 0.6571(8) -0.4142(7) 0.057(4) Uani 1 1 d . . . . .
H02X H -0.129388 0.635526 -0.381211 0.068 Uiso 1 1 calc R U . . .
C02Y C 1.2139(11) -0.2455(9) 0.7092(8) 0.082(5) Uani 1 1 d . . . . .
H02L H 1.263462 -0.249479 0.748645 0.098 Uiso 1 1 calc R U . . .
H02N H 1.243533 -0.221535 0.673064 0.098 Uiso 1 1 calc R U . . .
C02Z C 0.8333(13) 0.3264(12) 0.8169(9) 0.081(5) Uani 1 1 d . . . . .
C030 C 1.0285(10) -0.1381(8) 0.5667(7) 0.063(4) Uani 1 1 d . . . . .
H030 H 1.025916 -0.145998 0.518269 0.076 Uiso 1 1 calc R U . . .
C031 C 0.5346(10) 0.1343(8) 0.2092(8) 0.070(4) Uani 1 1 d . . . . .
H031 H 0.537451 0.142997 0.257618 0.084 Uiso 1 1 calc R U . . .
C032 C 1.5871(10) -0.4280(8) 1.1108(8) 0.063(4) Uani 1 1 d . . . . .
H032 H 1.623550 -0.462139 1.092150 0.076 Uiso 1 1 calc R U . . .
C033 C 1.4084(10) -0.3012(8) 1.0445(7) 0.059(4) Uani 1 1 d . . . . .
H033 H 1.407646 -0.311538 0.996486 0.070 Uiso 1 1 calc R U . . .
C034 C 0.3347(12) 0.5745(11) 0.3177(8) 0.073(5) Uani 1 1 d . . . . .
C035 C -0.0349(10) 0.6165(8) -0.2097(7) 0.063(4) Uani 1 1 d . . . . .
H035 H -0.037381 0.609337 -0.258138 0.076 Uiso 1 1 calc R U . . .
C036 C 1.1650(13) -0.3252(11) 0.6813(8) 0.077(5) Uani 1 1 d . . . . .
C037 C 0.0248(10) 0.5792(8) -0.1661(8) 0.063(4) Uani 1 1 d . . . . .
H037 H 0.062889 0.547109 -0.185351 0.076 Uiso 1 1 calc R U . . .
C038 C 1.0269(10) 0.0794(8) 0.8350(8) 0.065(4) Uani 1 1 d . . . . .
H038 H 1.065860 0.047787 0.816133 0.078 Uiso 1 1 calc R U . . .
C039 C 0.9090(10) -0.0514(8) 0.5448(7) 0.062(4) Uani 1 1 d . . . . .
H039 H 0.907100 -0.062881 0.496747 0.074 Uiso 1 1 calc R U . . .
C03A C 0.9130(10) 0.1772(8) 0.8898(8) 0.066(4) Uani 1 1 d . . . . .
H03A H 0.875563 0.210464 0.908334 0.079 Uiso 1 1 calc R U . . .
C03B C 0.5877(11) 0.0721(8) 0.1108(8) 0.070(4) Uani 1 1 d . . . . .
H03B H 0.624956 0.038254 0.092789 0.084 Uiso 1 1 calc R U . . .
C03C C 0.8304(10) 0.1578(8) 0.5859(7) 0.058(4) Uani 1 1 d . . . . .
H03J H 0.872513 0.137381 0.618796 0.070 Uiso 1 1 calc R U . . .
C03D C -0.3196(10) 0.5153(9) -0.5968(7) 0.070(4) Uani 1 1 d . . . . .
H03D H -0.353112 0.483774 -0.637096 0.084 Uiso 1 1 calc R U . . .
C03E C 0.2859(10) 0.4953(9) 0.2914(8) 0.078(5) Uani 1 1 d . . . . .
H03K H 0.257499 0.471719 0.328329 0.093 Uiso 1 1 calc R U . . .
H03M H 0.235571 0.498343 0.252296 0.093 Uiso 1 1 calc R U . . .
C03F C -0.7147(10) 0.9964(9) -0.7085(8) 0.081(5) Uani 1 1 d . . . . .
H03C H -0.744424 0.972491 -0.672353 0.097 Uiso 1 1 calc R U . . .
H03E H -0.764146 1.001036 -0.747818 0.097 Uiso 1 1 calc R U . . .
C03G C 0.1255(14) 0.1104(10) -0.3402(8) 0.107(7) Uani 1 1 d . . . . .
H03G H 0.094624 0.059457 -0.357839 0.128 Uiso 1 1 calc R U . . .
C03H C 0.6247(14) -0.1390(12) 0.1606(9) 0.107(7) Uani 1 1 d . . . . .
H03H H 0.591383 -0.189394 0.143881 0.129 Uiso 1 1 calc R U . . .
C03I C 0.2144(10) 0.2555(9) -0.2908(8) 0.078(5) Uani 1 1 d . . . . .
H03F H 0.264389 0.252237 -0.251505 0.093 Uiso 1 1 calc R U . . .
H03I H 0.243166 0.279105 -0.327499 0.093 Uiso 1 1 calc R U . . .
C03J C 0.8175(11) 0.2337(9) 0.5965(7) 0.073(4) Uani 1 1 d . . . . .
H03P H 0.849296 0.264773 0.637491 0.088 Uiso 1 1 calc R U . . .
C03K C 0.1645(12) 0.1747(11) -0.3179(8) 0.075(5) Uani 1 1 d . . . . .
C03L C -0.6261(13) 1.1401(10) -0.6611(9) 0.100(6) Uani 1 1 d . . . . .
H03L H -0.596113 1.191852 -0.645634 0.120 Uiso 1 1 calc R U . . .
C03M C 1.1263(14) -0.3902(11) 0.6607(9) 0.106(6) Uani 1 1 d . . . . .
H03R H 1.095779 -0.441539 0.644443 0.127 Uiso 1 1 calc R U . . .
C03N C -0.1808(10) 0.7334(9) -0.4030(8) 0.077(5) Uani 1 1 d . . . . .
H03N H -0.147283 0.764393 -0.362513 0.092 Uiso 1 1 calc R U . . .
C03O C -0.1289(13) 0.8888(10) -0.1625(9) 0.101(6) Uani 1 1 d . . . . .
H03O H -0.099466 0.940737 -0.147385 0.122 Uiso 1 1 calc R U . . .
C03P C 0.6823(11) 0.0157(9) 0.4039(7) 0.072(4) Uani 1 1 d . . . . .
H03T H 0.649545 -0.016141 0.363646 0.086 Uiso 1 1 calc R U . . .
C03Q C 1.6287(15) -0.6390(12) 1.1613(9) 0.108(7) Uani 1 1 d . . . . .
H03Q H 1.600215 -0.690716 1.144380 0.130 Uiso 1 1 calc R U . . .
C03R C 0.3738(14) 0.6391(11) 0.3384(9) 0.102(6) Uani 1 1 d . . . . .
H03U H 0.404795 0.690302 0.354786 0.123 Uiso 1 1 calc R U . . .
C03S C 0.8753(14) 0.3887(13) 0.8396(9) 0.114(7) Uani 1 1 d . . . . .
H03S H 0.908966 0.438533 0.857812 0.137 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
C01J O001 C02I 119.6(11) . . ?
C018 O002 C01K 118.8(11) . . ?
C01Z O003 C02Q 119.7(11) . . ?
C02L O004 C03F 118.4(11) . . ?
C039 N005 C014 119.8(12) . . ?
C02R O006 C02S 118.4(11) . . ?
C02O N007 C01G 118.6(12) . . ?
C01X N008 C02K 119.2(13) . . ?
C02E O009 C03I 118.6(11) . . ?
C01R N00A C01I 117.9(12) . . ?
C019 N00B C01H 118.9(12) . . ?
C00Q O00C C02Y 118.4(11) . . ?
C00S C00D H00D 119.8 . . ?
C00S C00D C016 120.5(13) . . ?
C016 C00D H00D 119.7 . . ?
C01W N00E C00U 118.8(13) . . ?
C00X C00F H00F 119.5 . . ?
C00X C00F C012 121.1(14) . . ?
C012 C00F H00F 119.5 . . ?
C00P C00G H00G 119.5 . . ?
C00P C00G C013 120.7(14) . . ?
C013 C00G H00G 119.7 . . ?
C01C C00H H00H 119.3 . . ?
C01M C00H H00H 119.4 . . ?
C01M C00H C01C 121.3(14) . . ?
C033 N00I C00Z 119.1(12) . . ?
C00T N00J C024 119.0(12) . . ?
C01Q C00K H00K 120.6 . . ?
C027 C00K H00K 120.7 . . ?
C027 C00K C01Q 118.7(14) . . ?
C00Q C00L H00L 120.3 . . ?
C00Q C00L C030 119.0(13) . . ?
C030 C00L H00L 120.7 . . ?
C027 O00M C03E 119.1(12) . . ?
C02E C00N H00N 120.4 . . ?
C02V C00N H00N 120.2 . . ?
C02V C00N C02E 119.4(13) . . ?
C00S C00O C00Z 121.8(13) . . ?
C01S C00O C00S 119.2(11) . . ?
C01S C00O C00Z 119.1(12) . . ?
C00G C00P H00P 120.1 . . ?
C00G C00P C01S 119.7(13) . . ?
C01S C00P H00P 120.2 . . ?
O00C C00Q C01P 114.2(14) . . ?
C00L C00Q O00C 125.7(14) . . ?
C00L C00Q C01P 120.1(14) . . ?
C022 C00R H00R 120.4 . . ?
C02L C00R H00R 120.3 . . ?
C02L C00R C022 119.3(13) . . ?
C00D C00S C00O 120.8(13) . . ?
C00D C00S H00S 119.6 . . ?
C00O C00S H00S 119.6 . . ?
N00J C00T H00T 118.0 . . ?
N00J C00T C02G 123.8(14) . . ?
C02G C00T H00T 118.2 . . ?
N00E C00U C011 116.9(14) . . ?
C012 C00U N00E 122.5(13) . . ?
C012 C00U C011 120.5(13) . . ?
C022 C00V C019 120.5(14) . . ?
C022 C00V C02U 117.5(13) . . ?
C02U C00V C019 121.9(13) . . ?
C029 C00W C01A 119.9(11) . . ?
C029 C00W C02K 122.1(14) . . ?
C02K C00W C01A 117.9(13) . . ?
C00F C00X H00X 119.6 . . ?
C00F C00X C02T 120.9(14) . . ?
C02T C00X H00X 119.5 . . ?
C01Q C00Y C01X 121.5(14) . . ?
C02B C00Y C01Q 116.7(14) . . ?
C02B C00Y C01X 121.8(14) . . ?
N00I C00Z C00O 118.0(13) . . ?
C013 C00Z N00I 122.4(13) . . ?
C013 C00Z C00O 119.6(14) . . ?
C015 C010 C039 121.5(14) . . ?
C030 C010 C015 118.6(13) . . ?
C030 C010 C039 119.9(14) . . ?
C01M C011 C00U 121.2(14) . . ?
C02T C011 C00U 119.3(13) . . ?
C02T C011 C01M 119.5(11) . . ?
C00F C012 H012 120.1 . . ?
C00U C012 C00F 119.9(13) . . ?
C00U C012 H012 120.0 . . ?
C00G C013 H013 119.2 . . ?
C00Z C013 C00G 121.4(13) . . ?
C00Z C013 H013 119.4 . . ?
N005 C014 C01A 118.6(13) . . ?
C02F C014 N005 122.1(13) . . ?
C02F C014 C01A 119.2(14) . . ?
C010 C015 H015 119.9 . . ?
C01P C015 C010 120.3(13) . . ?
C01P C015 H015 119.8 . . ?
C00D C016 H016 119.6 . . ?
C024 C016 C00D 120.7(13) . . ?
C024 C016 H016 119.7 . . ?
C01E C017 H017 119.1 . . ?
C032 C017 H017 119.1 . . ?
C032 C017 C01E 121.8(13) . . ?
O002 C018 C028 114.6(15) . . ?
O002 C018 C03A 125.1(14) . . ?
C03A C018 C028 120.3(14) . . ?
N00B C019 C00V 124.3(14) . . ?
N00B C019 H019 117.8 . . ?
C00V C019 H019 117.9 . . ?
C014 C01A C00W 118.2(12) . . ?
C03C C01A C00W 119.9(11) . . ?
C03C C01A C014 121.8(14) . . ?
C01U C01B C01R 121.4(14) . . ?
C01U C01B C02J 117.8(13) . . ?
C02J C01B C01R 120.8(14) . . ?
C00H C01C H01C 119.5 . . ?
C01I C01C C00H 121.1(13) . . ?
C01I C01C H01C 119.4 . . ?
C01N C01D C02O 123.0(13) . . ?
C02V C01D C01N 117.1(13) . . ?
C02V C01D C02O 119.8(14) . . ?
C017 C01E C033 119.4(14) . . ?
C02M C01E C017 118.9(13) . . ?
C02M C01E C033 121.7(13) . . ?
C027 C01F H01F 120.2 . . ?
C02B C01F H01F 120.2 . . ?
C02B C01F C027 119.6(14) . . ?
C021 C01G N007 118.1(13) . . ?
C026 C01G N007 122.1(13) . . ?
C026 C01G C021 119.7(14) . . ?
N00B C01H C01Y 116.4(13) . . ?
C01L C01H N00B 124.8(12) . . ?
C01L C01H C01Y 118.8(13) . . ?
N00A C01I C02T 115.4(14) . . ?
C01C C01I N00A 124.5(13) . . ?
C01C C01I C02T 120.1(14) . . ?
O001 C01J C031 115.7(14) . . ?
O001 C01J C03B 123.9(14) . . ?
C031 C01J C03B 120.4(14) . . ?
O002 C01K H01A 109.1 . . ?
O002 C01K H01B 108.7 . . ?
O002 C01K C02Z 113.4(12) . . ?
H01A C01K H01B 107.7 . . ?
C02Z C01K H01A 109.1 . . ?
C02Z C01K H01B 108.7 . . ?
C01H C01L H01L 119.2 . . ?
C01H C01L C03N 121.7(13) . . ?
C03N C01L H01L 119.1 . . ?
C00H C01M C011 119.6(13) . . ?
C00H C01M H01M 120.2 . . ?
C011 C01M H01M 120.2 . . ?
C01D C01N H01N 119.3 . . ?
C02D C01N C01D 121.5(13) . . ?
C02D C01N H01N 119.2 . . ?
C02L C01O H01O 118.8 . . ?
C02U C01O H01O 118.8 . . ?
C02U C01O C02L 122.4(13) . . ?
C00Q C01P H01P 119.9 . . ?
C015 C01P C00Q 120.2(14) . . ?
C015 C01P H01P 119.9 . . ?
C00K C01Q C00Y 122.9(14) . . ?
C00K C01Q H01Q 118.4 . . ?
C00Y C01Q H01Q 118.7 . . ?
N00A C01R C01B 124.6(14) . . ?
N00A C01R H01R 117.8 . . ?
C01B C01R H01R 117.7 . . ?
C00O C01S C024 118.1(12) . . ?
C00P C01S C00O 119.4(11) . . ?
C00P C01S C024 122.4(13) . . ?
C03Q C01T C02S 177(2) . . ?
C01B C01U H01U 119.2 . . ?
C03B C01U C01B 121.5(13) . . ?
C03B C01U H01U 119.3 . . ?
C01Y C01V H01V 119.0 . . ?
C03D C01V H01V 119.0 . . ?
C03D C01V C01Y 122.0(13) . . ?
N00E C01W H01W 117.4 . . ?
N00E C01W C02C 125.2(14) . . ?
C02C C01W H01W 117.4 . . ?
N008 C01X C00Y 124.2(14) . . ?
N008 C01X H01X 117.9 . . ?
C00Y C01X H01X 117.9 . . ?
C01V C01Y C01H 122.8(13) . . ?
C01V C01Y C021 118.1(12) . . ?
C021 C01Y C01H 119.0(13) . . ?
O003 C01Z C02H 125.1(14) . . ?
O003 C01Z C035 114.3(15) . . ?
C02H C01Z C035 120.5(14) . . ?
C02M C020 H020 119.5 . . ?
C02M C020 C02R 120.7(13) . . ?
C02R C020 H020 119.8 . . ?
C01Y C021 C01G 119.7(12) . . ?
C02X C021 C01G 121.0(14) . . ?
C02X C021 C01Y 119.3(12) . . ?
C00R C022 C00V 122.4(13) . . ?
C00R C022 H022 118.9 . . ?
C00V C022 H022 118.7 . . ?
C02G C023 H023 119.2 . . ?
C03A C023 H023 119.1 . . ?
C03A C023 C02G 121.7(14) . . ?
N00J C024 C01S 116.7(13) . . ?
C016 C024 N00J 122.6(12) . . ?
C016 C024 C01S 120.7(13) . . ?
C02C C025 H025 119.5 . . ?
C02C C025 C02H 121.0(14) . . ?
C02H C025 H025 119.5 . . ?
C01G C026 H026 119.4 . . ?
C01G C026 C03D 121.2(13) . . ?
C03D C026 H026 119.4 . . ?
C00K C027 O00M 124.4(14) . . ?
C00K C027 C01F 120.1(14) . . ?
O00M C027 C01F 115.5(14) . . ?
C018 C028 H028 119.7 . . ?
C038 C028 C018 120.5(14) . . ?
C038 C028 H028 119.8 . . ?
C00W C029 H029 119.9 . . ?
C03P C029 C00W 120.4(14) . . ?
C03P C029 H029 119.7 . . ?
C03O C02A C02Q 176(2) . . ?
C00Y C02B H02I 119.1 . . ?
C01F C02B C00Y 122.0(14) . . ?
C01F C02B H02I 118.9 . . ?
C025 C02C C01W 119.3(14) . . ?
C037 C02C C01W 122.4(13) . . ?
C037 C02C C025 118.3(13) . . ?
C01N C02D H02G 119.9 . . ?
C01N C02D C02E 120.4(13) . . ?
C02E C02D H02G 119.7 . . ?
O009 C02E C00N 126.5(13) . . ?
O009 C02E C02D 114.5(14) . . ?
C02D C02E C00N 119.0(14) . . ?
C014 C02F H02K 119.3 . . ?
C014 C02F C03P 121.6(14) . . ?
C03P C02F H02K 119.2 . . ?
C023 C02G C00T 120.0(14) . . ?
C038 C02G C00T 122.0(13) . . ?
C038 C02G C023 118.1(13) . . ?
C01Z C02H C025 118.7(13) . . ?
C01Z C02H H02H 120.6 . . ?
C025 C02H H02H 120.7 . . ?
O001 C02I H02A 108.9 . . ?
O001 C02I H02B 108.9 . . ?
O001 C02I C02N 113.5(13) . . ?
H02A C02I H02B 107.7 . . ?
C02N C02I H02A 108.9 . . ?
C02N C02I H02B 108.8 . . ?
C01B C02J H02J 119.6 . . ?
C031 C02J C01B 120.8(14) . . ?
C031 C02J H02J 119.5 . . ?
N008 C02K C00W 118.1(14) . . ?
C02P C02K N008 121.8(13) . . ?
C02P C02K C00W 120.0(14) . . ?
O004 C02L C00R 125.8(14) . . ?
O004 C02L C01O 115.2(14) . . ?
C00R C02L C01O 119.0(14) . . ?
C01E C02M H02M 120.2 . . ?
C020 C02M C01E 119.5(13) . . ?
C020 C02M H02M 120.3 . . ?
C03H C02N C02I 176(2) . . ?
N007 C02O C01D 123.2(14) . . ?
N007 C02O H02O 118.6 . . ?
C01D C02O H02O 118.3 . . ?
C02K C02P H02P 119.8 . . ?
C02K C02P C03J 120.2(13) . . ?
C03J C02P H02P 120.0 . . ?
O003 C02Q C02A 111.8(12) . . ?
O003 C02Q H02C 109.1 . . ?
O003 C02Q H02D 109.5 . . ?
C02A C02Q H02C 109.2 . . ?
C02A C02Q H02D 109.3 . . ?
H02C C02Q H02D 107.9 . . ?
O006 C02R C020 114.3(14) . . ?
O006 C02R C032 125.6(14) . . ?
C032 C02R C020 120.1(14) . . ?
O006 C02S C01T 112.0(13) . . ?
O006 C02S H02E 109.2 . . ?
O006 C02S H02F 109.2 . . ?
C01T C02S H02E 109.2 . . ?
C01T C02S H02F 109.2 . . ?
H02E C02S H02F 107.9 . . ?
C00X C02T C011 118.3(12) . . ?
C00X C02T C01I 123.3(14) . . ?
C011 C02T C01I 118.4(13) . . ?
C00V C02U H02U 120.2 . . ?
C01O C02U C00V 119.4(13) . . ?
C01O C02U H02U 120.5 . . ?
C00N C02V C01D 122.6(13) . . ?
C00N C02V H02V 118.8 . . ?
C01D C02V H02V 118.6 . . ?
C03L C02W C03F 176(2) . . ?
C021 C02X H02X 119.6 . . ?
C03N C02X C021 120.8(13) . . ?
C03N C02X H02X 119.6 . . ?
O00C C02Y H02L 109.3 . . ?
O00C C02Y H02N 109.2 . . ?
O00C C02Y C036 112.1(13) . . ?
H02L C02Y H02N 107.9 . . ?
C036 C02Y H02L 109.4 . . ?
C036 C02Y H02N 108.9 . . ?
C03S C02Z C01K 175(2) . . ?
C00L C030 H030 119.0 . . ?
C010 C030 C00L 121.8(13) . . ?
C010 C030 H030 119.2 . . ?
C01J C031 H031 119.8 . . ?
C02J C031 C01J 120.2(14) . . ?
C02J C031 H031 120.0 . . ?
C017 C032 C02R 119.0(13) . . ?
C017 C032 H032 120.5 . . ?
C02R C032 H032 120.5 . . ?
N00I C033 C01E 123.0(13) . . ?
N00I C033 H033 118.5 . . ?
C01E C033 H033 118.5 . . ?
C03R C034 C03E 179(2) . . ?
C01Z C035 H035 119.9 . . ?
C037 C035 C01Z 120.3(14) . . ?
C037 C035 H035 119.9 . . ?
C03M C036 C02Y 178(2) . . ?
C02C C037 H037 119.4 . . ?
C035 C037 C02C 121.2(13) . . ?
C035 C037 H037 119.5 . . ?
C028 C038 C02G 120.6(13) . . ?
C028 C038 H038 119.6 . . ?
C02G C038 H038 119.7 . . ?
N005 C039 C010 124.4(14) . . ?
N005 C039 H039 117.7 . . ?
C010 C039 H039 117.9 . . ?
C018 C03A C023 118.8(13) . . ?
C018 C03A H03A 120.6 . . ?
C023 C03A H03A 120.6 . . ?
C01J C03B H03B 120.5 . . ?
C01U C03B C01J 119.1(13) . . ?
C01U C03B H03B 120.4 . . ?
C01A C03C H03J 119.6 . . ?
C03J C03C C01A 120.7(14) . . ?
C03J C03C H03J 119.7 . . ?
C01V C03D C026 119.3(14) . . ?
C01V C03D H03D 120.3 . . ?
C026 C03D H03D 120.4 . . ?
O00M C03E C034 111.0(12) . . ?
O00M C03E H03K 109.4 . . ?
O00M C03E H03M 109.5 . . ?
C034 C03E H03K 109.5 . . ?
C034 C03E H03M 109.4 . . ?
H03K C03E H03M 108.0 . . ?
O004 C03F C02W 110.6(12) . . ?
O004 C03F H03C 109.4 . . ?
O004 C03F H03E 109.5 . . ?
C02W C03F H03C 109.5 . . ?
C02W C03F H03E 109.7 . . ?
H03C C03F H03E 108.1 . . ?
C03K C03G H03G 179.8 . . ?
C02N C03H H03H 179.8 . . ?
O009 C03I H03F 109.2 . . ?
O009 C03I H03I 109.7 . . ?
O009 C03I C03K 111.0(12) . . ?
H03F C03I H03I 108.0 . . ?
C03K C03I H03F 109.1 . . ?
C03K C03I H03I 109.7 . . ?
C02P C03J H03P 119.5 . . ?
C03C C03J C02P 121.1(14) . . ?
C03C C03J H03P 119.5 . . ?
C03G C03K C03I 179.1(18) . . ?
C02W C03L H03L 179.6 . . ?
C036 C03M H03R 179.6 . . ?
C01L C03N H03N 119.8 . . ?
C02X C03N C01L 120.3(15) . . ?
C02X C03N H03N 119.8 . . ?
C02A C03O H03O 179.9 . . ?
C029 C03P C02F 120.6(14) . . ?
C029 C03P H03T 119.8 . . ?
C02F C03P H03T 119.6 . . ?
C01T C03Q H03Q 179.7 . . ?
C034 C03R H03U 179.8 . . ?
C02Z C03S H03S 179.6 . . ?
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
O001 C01J 1.377(15) . ?
O001 C02I 1.428(14) . ?
O002 C018 1.376(15) . ?
O002 C01K 1.416(13) . ?
O003 C01Z 1.361(15) . ?
O003 C02Q 1.424(13) . ?
O004 C02L 1.370(14) . ?
O004 C03F 1.441(14) . ?
N005 C014 1.410(15) . ?
N005 C039 1.272(14) . ?
O006 C02R 1.365(14) . ?
O006 C02S 1.419(14) . ?
N007 C01G 1.428(15) . ?
N007 C02O 1.276(14) . ?
N008 C01X 1.267(14) . ?
N008 C02K 1.408(15) . ?
O009 C02E 1.354(14) . ?
O009 C03I 1.430(13) . ?
N00A C01I 1.417(15) . ?
N00A C01R 1.264(14) . ?
N00B C019 1.267(14) . ?
N00B C01H 1.419(15) . ?
O00C C00Q 1.369(14) . ?
O00C C02Y 1.430(13) . ?
C00D H00D 0.9300 . ?
C00D C00S 1.363(15) . ?
C00D C016 1.395(16) . ?
N00E C00U 1.422(15) . ?
N00E C01W 1.252(14) . ?
C00F H00F 0.9300 . ?
C00F C00X 1.373(16) . ?
C00F C012 1.403(16) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.376(16) . ?
C00G C013 1.391(16) . ?
C00H H00H 0.9300 . ?
C00H C01C 1.390(17) . ?
C00H C01M 1.372(15) . ?
N00I C00Z 1.423(15) . ?
N00I C033 1.268(14) . ?
N00J C00T 1.244(14) . ?
N00J C024 1.422(15) . ?
C00K H00K 0.9300 . ?
C00K C01Q 1.380(16) . ?
C00K C027 1.370(16) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.374(16) . ?
C00L C030 1.382(16) . ?
O00M C027 1.371(14) . ?
O00M C03E 1.438(14) . ?
C00N H00N 0.9300 . ?
C00N C02E 1.393(16) . ?
C00N C02V 1.372(16) . ?
C00O C00S 1.417(16) . ?
C00O C00Z 1.426(16) . ?
C00O C01S 1.418(14) . ?
C00P H00P 0.9300 . ?
C00P C01S 1.413(16) . ?
C00Q C01P 1.392(17) . ?
C00R H00R 0.9300 . ?
C00R C022 1.374(15) . ?
C00R C02L 1.372(16) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C02G 1.468(17) . ?
C00U C011 1.432(16) . ?
C00U C012 1.365(16) . ?
C00V C019 1.444(16) . ?
C00V C022 1.382(15) . ?
C00V C02U 1.410(15) . ?
C00W C01A 1.427(15) . ?
C00W C029 1.401(16) . ?
C00W C02K 1.426(17) . ?
C00X H00X 0.9300 . ?
C00X C02T 1.411(16) . ?
C00Y C01Q 1.383(15) . ?
C00Y C01X 1.439(17) . ?
C00Y C02B 1.384(16) . ?
C00Z C013 1.364(17) . ?
C010 C015 1.393(16) . ?
C010 C030 1.373(15) . ?
C010 C039 1.444(17) . ?
C011 C01M 1.422(17) . ?
C011 C02T 1.422(15) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C01A 1.426(16) . ?
C014 C02F 1.359(17) . ?
C015 H015 0.9300 . ?
C015 C01P 1.368(16) . ?
C016 H016 0.9300 . ?
C016 C024 1.365(17) . ?
C017 H017 0.9300 . ?
C017 C01E 1.395(15) . ?
C017 C032 1.362(15) . ?
C018 C028 1.383(16) . ?
C018 C03A 1.380(16) . ?
C019 H019 0.9300 . ?
C01A C03C 1.396(16) . ?
C01B C01R 1.458(17) . ?
C01B C01U 1.394(16) . ?
C01B C02J 1.397(16) . ?
C01C H01C 0.9300 . ?
C01C C01I 1.363(17) . ?
C01D C01N 1.402(16) . ?
C01D C02O 1.442(17) . ?
C01D C02V 1.379(15) . ?
C01E C02M 1.388(16) . ?
C01E C033 1.466(16) . ?
C01F H01F 0.9300 . ?
C01F C027 1.394(16) . ?
C01F C02B 1.366(16) . ?
C01G C021 1.426(16) . ?
C01G C026 1.361(17) . ?
C01H C01L 1.357(16) . ?
C01H C01Y 1.426(16) . ?
C01I C02T 1.437(16) . ?
C01J C031 1.378(16) . ?
C01J C03B 1.383(16) . ?
C01K H01A 0.9700 . ?
C01K H01B 0.9700 . ?
C01K C02Z 1.46(2) . ?
C01L H01L 0.9300 . ?
C01L C03N 1.405(16) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C02D 1.362(16) . ?
C01O H01O 0.9300 . ?
C01O C02L 1.380(16) . ?
C01O C02U 1.354(16) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S C024 1.430(16) . ?
C01T C02S 1.44(2) . ?
C01T C03Q 1.16(2) . ?
C01U H01U 0.9300 . ?
C01U C03B 1.376(16) . ?
C01V H01V 0.9300 . ?
C01V C01Y 1.407(16) . ?
C01V C03D 1.364(16) . ?
C01W H01W 0.9300 . ?
C01W C02C 1.456(17) . ?
C01X H01X 0.9300 . ?
C01Y C021 1.415(15) . ?
C01Z C02H 1.381(16) . ?
C01Z C035 1.389(16) . ?
C020 H020 0.9300 . ?
C020 C02M 1.367(16) . ?
C020 C02R 1.399(16) . ?
C021 C02X 1.403(16) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C02G 1.396(16) . ?
C023 C03A 1.386(17) . ?
C025 H025 0.9300 . ?
C025 C02C 1.397(16) . ?
C025 C02H 1.399(16) . ?
C026 H026 0.9300 . ?
C026 C03D 1.412(16) . ?
C028 H028 0.9300 . ?
C028 C038 1.376(16) . ?
C029 H029 0.9300 . ?
C029 C03P 1.337(16) . ?
C02A C02Q 1.44(2) . ?
C02A C03O 1.15(2) . ?
C02B H02I 0.9300 . ?
C02C C037 1.391(16) . ?
C02D H02G 0.9300 . ?
C02D C02E 1.394(16) . ?
C02F H02K 0.9300 . ?
C02F C03P 1.409(17) . ?
C02G C038 1.387(16) . ?
C02H H02H 0.9300 . ?
C02I H02A 0.9700 . ?
C02I H02B 0.9700 . ?
C02I C02N 1.45(2) . ?
C02J H02J 0.9300 . ?
C02J C031 1.367(16) . ?
C02K C02P 1.370(17) . ?
C02M H02M 0.9300 . ?
C02N C03H 1.16(2) . ?
C02O H02O 0.9300 . ?
C02P H02P 0.9300 . ?
C02P C03J 1.409(17) . ?
C02Q H02C 0.9700 . ?
C02Q H02D 0.9700 . ?
C02R C032 1.371(16) . ?
C02S H02E 0.9700 . ?
C02S H02F 0.9700 . ?
C02U H02U 0.9300 . ?
C02V H02V 0.9300 . ?
C02W C03F 1.45(2) . ?
C02W C03L 1.17(2) . ?
C02X H02X 0.9300 . ?
C02X C03N 1.337(16) . ?
C02Y H02L 0.9700 . ?
C02Y H02N 0.9700 . ?
C02Y C036 1.46(2) . ?
C02Z C03S 1.16(2) . ?
C030 H030 0.9300 . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C034 C03E 1.45(2) . ?
C034 C03R 1.17(2) . ?
C035 H035 0.9300 . ?
C035 C037 1.364(16) . ?
C036 C03M 1.18(2) . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
C03A H03A 0.9300 . ?
C03B H03B 0.9300 . ?
C03C H03J 0.9300 . ?
C03C C03J 1.340(16) . ?
C03D H03D 0.9300 . ?
C03E H03K 0.9700 . ?
C03E H03M 0.9700 . ?
C03F H03C 0.9700 . ?
C03F H03E 0.9700 . ?
C03G H03G 0.9300 . ?
C03G C03K 1.18(2) . ?
C03H H03H 0.9300 . ?
C03I H03F 0.9700 . ?
C03I H03I 0.9700 . ?
C03I C03K 1.48(2) . ?
C03J H03P 0.9300 . ?
C03L H03L 0.9300 . ?
C03M H03R 0.9300 . ?
C03N H03N 0.9300 . ?
C03O H03O 0.9300 . ?
C03P H03T 0.9300 . ?
C03Q H03Q 0.9300 . ?
C03R H03U 0.9300 . ?
C03S H03S 0.9300 . ?
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
O001 C01J C031 C02J 178.5(12) . . . . ?
O001 C01J C03B C01U -176.9(13) . . . . ?
O002 C018 C028 C038 -178.9(12) . . . . ?
O002 C018 C03A C023 177.7(13) . . . . ?
O003 C01Z C02H C025 177.7(13) . . . . ?
O003 C01Z C035 C037 -177.6(12) . . . . ?
N005 C014 C01A C00W -178.1(11) . . . . ?
N005 C014 C01A C03C 4.0(19) . . . . ?
N005 C014 C02F C03P 178.4(12) . . . . ?
O006 C02R C032 C017 -177.1(13) . . . . ?
N007 C01G C021 C01Y -178.1(11) . . . . ?
N007 C01G C021 C02X 2.3(19) . . . . ?
N007 C01G C026 C03D 177.9(12) . . . . ?
N008 C02K C02P C03J -179.4(12) . . . . ?
N00A C01I C02T C00X 1.5(19) . . . . ?
N00A C01I C02T C011 -178.6(10) . . . . ?
N00B C01H C01L C03N -179.0(12) . . . . ?
N00B C01H C01Y C01V -1.3(19) . . . . ?
N00B C01H C01Y C021 179.0(10) . . . . ?
O00C C00Q C01P C015 178.9(13) . . . . ?
C00D C016 C024 N00J -178.6(12) . . . . ?
C00D C016 C024 C01S 3(2) . . . . ?
N00E C00U C011 C01M -3.2(19) . . . . ?
N00E C00U C011 C02T 177.6(11) . . . . ?
N00E C00U C012 C00F -176.8(12) . . . . ?
N00E C01W C02C C025 -179.5(13) . . . . ?
N00E C01W C02C C037 -2(2) . . . . ?
C00F C00X C02T C011 -0.4(19) . . . . ?
C00F C00X C02T C01I 179.5(12) . . . . ?
C00G C00P C01S C00O -1.5(19) . . . . ?
C00G C00P C01S C024 178.2(12) . . . . ?
C00H C01C C01I N00A 177.7(12) . . . . ?
C00H C01C C01I C02T -1(2) . . . . ?
N00I C00Z C013 C00G 179.6(12) . . . . ?
N00J C00T C02G C023 179.1(13) . . . . ?
N00J C00T C02G C038 -1(2) . . . . ?
C00L C00Q C01P C015 0(2) . . . . ?
C00O C00Z C013 C00G 1(2) . . . . ?
C00O C01S C024 N00J 179.2(10) . . . . ?
C00O C01S C024 C016 -2.1(19) . . . . ?
C00P C00G C013 C00Z -2(2) . . . . ?
C00P C01S C024 N00J -0.5(19) . . . . ?
C00P C01S C024 C016 178.2(13) . . . . ?
C00Q O00C C02Y C036 -76.8(16) . . . . ?
C00Q C00L C030 C010 0(2) . . . . ?
C00S C00D C016 C024 -2(2) . . . . ?
C00S C00O C00Z N00I 1.6(19) . . . . ?
C00S C00O C00Z C013 -179.9(12) . . . . ?
C00S C00O C01S C00P -180.0(13) . . . . ?
C00S C00O C01S C024 0.3(16) . . . . ?
C00T N00J C024 C016 -39(2) . . . . ?
C00T N00J C024 C01S 139.5(13) . . . . ?
C00T C02G C038 C028 178.5(13) . . . . ?
C00U N00E C01W C02C 177.0(12) . . . . ?
C00U C011 C01M C00H -178.2(12) . . . . ?
C00U C011 C02T C00X -0.9(17) . . . . ?
C00U C011 C02T C01I 179.1(13) . . . . ?
C00W C01A C03C C03J 0.9(19) . . . . ?
C00W C029 C03P C02F -1(2) . . . . ?
C00W C02K C02P C03J -3(2) . . . . ?
C00X C00F C012 C00U 0(2) . . . . ?
C00Z N00I C033 C01E -176.1(12) . . . . ?
C00Z C00O C00S C00D -179.8(12) . . . . ?
C00Z C00O C01S C00P 0.6(17) . . . . ?
C00Z C00O C01S C024 -179.1(13) . . . . ?
C010 C015 C01P C00Q -2(2) . . . . ?
C011 C00U C012 C00F -1(2) . . . . ?
C012 C00F C00X C02T 1(2) . . . . ?
C012 C00U C011 C01M -179.0(13) . . . . ?
C012 C00U C011 C02T 1.8(19) . . . . ?
C013 C00G C00P C01S 2(2) . . . . ?
C014 N005 C039 C010 -178.5(12) . . . . ?
C014 C01A C03C C03J 178.7(12) . . . . ?
C014 C02F C03P C029 -1(2) . . . . ?
C015 C010 C030 C00L -2(2) . . . . ?
C015 C010 C039 N005 4(2) . . . . ?
C016 C00D C00S C00O 0(2) . . . . ?
C017 C01E C02M C020 0(2) . . . . ?
C017 C01E C033 N00I -178.5(12) . . . . ?
C018 O002 C01K C02Z 78.5(16) . . . . ?
C018 C028 C038 C02G 2(2) . . . . ?
C019 N00B C01H C01L -40.0(19) . . . . ?
C019 N00B C01H C01Y 142.1(13) . . . . ?
C019 C00V C022 C00R 179.1(13) . . . . ?
C019 C00V C02U C01O 179.8(13) . . . . ?
C01A C00W C029 C03P 1.4(19) . . . . ?
C01A C00W C02K N008 178.3(10) . . . . ?
C01A C00W C02K C02P 1.4(19) . . . . ?
C01A C014 C02F C03P 3(2) . . . . ?
C01A C03C C03J C02P -2(2) . . . . ?
C01B C01U C03B C01J 0(2) . . . . ?
C01B C02J C031 C01J -2(2) . . . . ?
C01C C00H C01M C011 -2(2) . . . . ?
C01C C01I C02T C00X 179.9(13) . . . . ?
C01C C01I C02T C011 -0.1(19) . . . . ?
C01D C01N C02D C02E -2(2) . . . . ?
C01E C017 C032 C02R -2(2) . . . . ?
C01G N007 C02O C01D -177.8(12) . . . . ?
C01G C021 C02X C03N 178.8(13) . . . . ?
C01G C026 C03D C01V -1(2) . . . . ?
C01H N00B C019 C00V 177.0(12) . . . . ?
C01H C01L C03N C02X 0(2) . . . . ?
C01H C01Y C021 C01G -179.6(13) . . . . ?
C01H C01Y C021 C02X 0.0(17) . . . . ?
C01I N00A C01R C01B -175.6(12) . . . . ?
C01J O001 C02I C02N -76.1(16) . . . . ?
C01K O002 C018 C028 178.3(12) . . . . ?
C01K O002 C018 C03A 0(2) . . . . ?
C01L C01H C01Y C01V -179.3(12) . . . . ?
C01L C01H C01Y C021 0.9(18) . . . . ?
C01M C00H C01C C01I 2(2) . . . . ?
C01M C011 C02T C00X 179.9(13) . . . . ?
C01M C011 C02T C01I -0.1(17) . . . . ?
C01N C01D C02O N007 3(2) . . . . ?
C01N C01D C02V C00N -2(2) . . . . ?
C01N C02D C02E O009 178.5(13) . . . . ?
C01N C02D C02E C00N 1(2) . . . . ?
C01Q C00K C027 O00M 178.9(13) . . . . ?
C01Q C00K C027 C01F 0(2) . . . . ?
C01Q C00Y C01X N008 178.1(13) . . . . ?
C01Q C00Y C02B C01F -2(2) . . . . ?
C01R N00A C01I C01C 41.4(19) . . . . ?
C01R N00A C01I C02T -140.3(12) . . . . ?
C01R C01B C01U C03B -179.7(13) . . . . ?
C01R C01B C02J C031 -178.9(13) . . . . ?
C01S C00O C00S C00D 0.7(19) . . . . ?
C01S C00O C00Z N00I -178.9(10) . . . . ?
C01S C00O C00Z C013 -0.4(19) . . . . ?
C01U C01B C01R N00A 179.8(13) . . . . ?
C01U C01B C02J C031 3(2) . . . . ?
C01V C01Y C021 C01G 0.7(17) . . . . ?
C01V C01Y C021 C02X -179.7(13) . . . . ?
C01W N00E C00U C011 141.2(13) . . . . ?
C01W N00E C00U C012 -43.1(19) . . . . ?
C01W C02C C037 C035 179.9(13) . . . . ?
C01X N008 C02K C00W 140.7(13) . . . . ?
C01X N008 C02K C02P -42(2) . . . . ?
C01X C00Y C01Q C00K -179.2(13) . . . . ?
C01X C00Y C02B C01F 178.4(13) . . . . ?
C01Y C01H C01L C03N -1(2) . . . . ?
C01Y C01V C03D C026 -1(2) . . . . ?
C01Y C021 C02X C03N -0.8(19) . . . . ?
C01Z O003 C02Q C02A 75.9(16) . . . . ?
C01Z C035 C037 C02C 0(2) . . . . ?
C020 C02R C032 C017 3(2) . . . . ?
C021 C01G C026 C03D 2(2) . . . . ?
C021 C02X C03N C01L 1(2) . . . . ?
C022 C00R C02L O004 178.5(13) . . . . ?
C022 C00R C02L C01O -1(2) . . . . ?
C022 C00V C019 N00B 177.3(13) . . . . ?
C022 C00V C02U C01O -3(2) . . . . ?
C023 C02G C038 C028 -2(2) . . . . ?
C024 N00J C00T C02G 175.6(12) . . . . ?
C025 C02C C037 C035 -2(2) . . . . ?
C026 C01G C021 C01Y -1.8(19) . . . . ?
C026 C01G C021 C02X 178.6(12) . . . . ?
C027 C00K C01Q C00Y 0(2) . . . . ?
C027 O00M C03E C034 79.0(16) . . . . ?
C027 C01F C02B C00Y 2(2) . . . . ?
C028 C018 C03A C023 -1(2) . . . . ?
C029 C00W C01A C014 0.6(17) . . . . ?
C029 C00W C01A C03C 178.6(13) . . . . ?
C029 C00W C02K N008 -1(2) . . . . ?
C029 C00W C02K C02P -177.7(12) . . . . ?
C02B C00Y C01Q C00K 1(2) . . . . ?
C02B C00Y C01X N008 -2(2) . . . . ?
C02B C01F C027 C00K -1(2) . . . . ?
C02B C01F C027 O00M -179.8(13) . . . . ?
C02C C025 C02H C01Z -1(2) . . . . ?
C02E O009 C03I C03K -77.6(15) . . . . ?
C02E C00N C02V C01D 0(2) . . . . ?
C02F C014 C01A C00W -2.9(18) . . . . ?
C02F C014 C01A C03C 179.2(13) . . . . ?
C02G C023 C03A C018 0(2) . . . . ?
C02H C01Z C035 C037 1(2) . . . . ?
C02H C025 C02C C01W -179.6(12) . . . . ?
C02H C025 C02C C037 2(2) . . . . ?
C02I O001 C01J C031 -178.8(12) . . . . ?
C02I O001 C01J C03B -1(2) . . . . ?
C02J C01B C01R N00A 2(2) . . . . ?
C02J C01B C01U C03B -2(2) . . . . ?
C02K N008 C01X C00Y 177.1(12) . . . . ?
C02K C00W C01A C014 -178.5(13) . . . . ?
C02K C00W C01A C03C -0.6(17) . . . . ?
C02K C00W C029 C03P -179.6(13) . . . . ?
C02K C02P C03J C03C 3(2) . . . . ?
C02L O004 C03F C02W 77.2(16) . . . . ?
C02L C00R C022 C00V 0(2) . . . . ?
C02L C01O C02U C00V 2(2) . . . . ?
C02M C01E C033 N00I 1(2) . . . . ?
C02M C020 C02R O006 177.5(12) . . . . ?
C02M C020 C02R C032 -2(2) . . . . ?
C02O N007 C01G C021 -141.1(13) . . . . ?
C02O N007 C01G C026 42.6(19) . . . . ?
C02O C01D C01N C02D -179.5(13) . . . . ?
C02O C01D C02V C00N -179.7(13) . . . . ?
C02Q O003 C01Z C02H 0(2) . . . . ?
C02Q O003 C01Z C035 178.9(12) . . . . ?
C02R O006 C02S C01T -76.8(16) . . . . ?
C02R C020 C02M C01E 1(2) . . . . ?
C02S O006 C02R C020 -179.5(12) . . . . ?
C02S O006 C02R C032 0(2) . . . . ?
C02T C011 C01M C00H 1.0(19) . . . . ?
C02U C00V C019 N00B -5(2) . . . . ?
C02U C00V C022 C00R 2(2) . . . . ?
C02U C01O C02L O004 -179.7(13) . . . . ?
C02U C01O C02L C00R 0(2) . . . . ?
C02V C00N C02E O009 -177.4(12) . . . . ?
C02V C00N C02E C02D 0(2) . . . . ?
C02V C01D C01N C02D 2(2) . . . . ?
C02V C01D C02O N007 -178.7(13) . . . . ?
C02Y O00C C00Q C00L -1(2) . . . . ?
C02Y O00C C00Q C01P -179.0(12) . . . . ?
C030 C00L C00Q O00C -177.9(13) . . . . ?
C030 C00L C00Q C01P 0(2) . . . . ?
C030 C010 C015 C01P 2(2) . . . . ?
C030 C010 C039 N005 -178.1(13) . . . . ?
C031 C01J C03B C01U 1(2) . . . . ?
C032 C017 C01E C02M 0(2) . . . . ?
C032 C017 C01E C033 -180.0(12) . . . . ?
C033 N00I C00Z C00O -140.8(12) . . . . ?
C033 N00I C00Z C013 40.7(19) . . . . ?
C033 C01E C02M C020 -179.6(12) . . . . ?
C035 C01Z C02H C025 -1(2) . . . . ?
C039 N005 C014 C01A -142.6(13) . . . . ?
C039 N005 C014 C02F 42.3(19) . . . . ?
C039 C010 C015 C01P -179.8(13) . . . . ?
C039 C010 C030 C00L -179.4(12) . . . . ?
C03A C018 C028 C038 0(2) . . . . ?
C03A C023 C02G C00T -179.5(13) . . . . ?
C03A C023 C02G C038 1(2) . . . . ?
C03B C01J C031 C02J 0(2) . . . . ?
C03D C01V C01Y C01H -179.3(12) . . . . ?
C03D C01V C01Y C021 0.5(19) . . . . ?
C03E O00M C027 C00K -1(2) . . . . ?
C03E O00M C027 C01F 178.3(12) . . . . ?
C03F O004 C02L C00R -1(2) . . . . ?
C03F O004 C02L C01O 179.2(12) . . . . ?
C03I O009 C02E C00N -1(2) . . . . ?
C03I O009 C02E C02D -178.2(12) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9429(8)
2 0.0571(8)
