#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:23:29 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573703.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_1573703
loop_
_publ_author_name
'Liu, Junxiang'
'Wang, Kangmin'
'Wan, Liqiu'
'Yang, Xianhui'
'Li, Bijin'
_publ_section_title
;
 Ruthenium-catalyzed C-H bond activation and annulation of
 phenothiazine-3-carbaldehydes: facile access to dual-emission materials.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3107
_journal_page_last               3113
_journal_paper_doi               10.1039/d4sc07825j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C71 H54 N5 O S, C F3 O3 S'
_chemical_formula_sum            'C72 H54 F3 N5 O4 S2'
_chemical_formula_weight         1174.32
_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             2024-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-10 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.582(2)
_cell_angle_beta                 94.663(2)
_cell_angle_gamma                108.170(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8230(3)
_cell_length_b                   13.6657(3)
_cell_length_c                   23.0648(6)
_cell_measurement_reflns_used    14178
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      69.9930
_cell_measurement_theta_min      5.1800
_cell_volume                     3442.01(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  60.00   1.00    1.49    --    0.00  77.00-150.00   80
  2  ω     27.00  65.00   1.00    1.49    --    0.00  57.00 -90.00   38
  3  ω    -10.00  32.00   1.00    1.49    --    0.00 -89.00  68.00   42
  4  ω    -12.00  80.00   1.00    5.95    --   54.00 -38.00 -90.00   92
  5  ω     19.00  53.00   1.00    5.95    --   54.00 -77.00 150.00   34
  6  ω     47.00 114.00   1.00    5.95    --   54.00  57.00-150.00   67
  7  ω     26.00 115.00   1.00    5.95    --   54.00  77.00 120.00   89
  8  ω     25.00 122.00   1.00    5.95    --   54.00  77.00  60.00   97
  9  ω     23.00  63.00   1.00    5.95    --   54.00-125.00 -60.00   40
 10  ω     46.00 111.00   1.00    5.95    --   54.00-125.00   0.00   65
 11  ω    101.00 135.00   1.00    5.95    --  108.00 -25.00-150.00   34
 12  ω     73.00 115.00   1.00    5.95    --  108.00 178.00-150.00   42
 13  ω     36.00 113.00   1.00    5.95    --  108.00-111.00-120.00   77
 14  ω     63.00 113.00   1.00    5.95    --  108.00-111.00  30.00   50
 15  ω    112.00 178.00   1.00    5.95    --  108.00  38.00  30.00   66
 16  ω     78.00 109.00   1.00    5.95    --  108.00 -38.00  90.00   31
 17  ω     47.00  73.00   1.00    5.95    --  108.00 -83.00-124.20   26
 18  ω     78.00 111.00   1.00    5.95    --  108.00-111.00 150.00   33
 19  ω     39.00  85.00   1.00    5.95    --  108.00 -50.00-150.00   46
 20  ω     83.00 112.00   1.00    5.95    --  108.00-111.00 -60.00   29
 21  ω     75.00 105.00   1.00    5.95    --  108.00  25.00  90.00   30
 22  ω    114.00 140.00   1.00    5.95    --  108.00  25.00  90.00   26
 23  ω    102.00 129.00   1.00    5.95    --  108.00 -50.00   0.00   27
 24  ω     83.00 113.00   1.00    5.95    --  108.00-111.00-180.00   30
 25  ω     37.00  72.00   1.00    5.95    --  108.00-111.00 -30.00   35
 26  ω     86.00 133.00   1.00    5.95    --  108.00  63.00   0.00   47
 27  ω     46.00 113.00   1.00    5.95    --  108.00-111.00  90.00   67
 28  ω     63.00 129.00   1.00    5.95    --  108.00 -38.00  30.00   66
 29  ω    119.00 150.00   1.00    5.95    --  108.00 178.00-120.00   31
 30  ω     64.00 129.00   1.00    5.95    --  108.00 -63.00-150.00   65
 31  ω     37.00  62.00   1.00    5.95    --  108.00 -38.00  90.00   25
 32  ω    104.00 129.00   1.00    5.95    --  108.00 -91.00-180.00   25
 33  ω    135.00 178.00   1.00    5.95    --  108.00 -12.00-180.00   43
 34  ω    127.00 175.00   1.00    5.95    --  108.00  25.00 150.00   48
 35  ω     55.00  85.00   1.00    5.95    --  108.00 -12.00-180.00   30
 36  ω     45.00 114.00   1.00    5.95    --  108.00 -77.00 150.00   69
 37  ω    120.00 161.00   1.00    5.95    --  108.00 111.00 -60.00   41
 38  ω    133.00 175.00   1.00    5.95    --  108.00  38.00-150.00   42
 39  ω     68.00 114.00   1.00    5.95    --  108.00 -63.00  30.00   46
 40  ω     96.00 122.00   1.00    5.95    --  108.00 -83.00-124.20   26
 41  ω     40.00  74.00   1.00    5.95    --  108.00 -63.00 -60.00   34
 42  ω    102.00 127.00   1.00    5.95    --  108.00 -63.00 -60.00   25
 43  ω     39.00 119.00   1.00    5.95    --  108.00 -77.00   0.00   80
 44  ω    101.00 127.00   1.00    5.95    --  108.00 111.00-180.00   26
 45  ω     87.00 139.00   1.00    5.95    --  108.00  50.00-120.00   52
 46  ω     87.00 177.00   1.00    5.95    --  108.00  50.00  90.00   90
 47  ω     83.00 121.00   1.00    5.95    --  108.00 -48.00 -26.05   38
 48  ω     93.00 122.00   1.00    5.95    --  108.00  38.00 -60.00   29
 49  ω    135.00 177.00   1.00    5.95    --  108.00  38.00 -60.00   42
 50  ω    100.00 130.00   1.00    5.95    --  108.00 -38.00 -60.00   30
 51  ω     69.00 120.00   1.00    5.95    --  108.00 -77.00 -90.00   51
 52  ω     44.00  82.00   1.00    5.95    --  108.00 -25.00  60.00   38
 53  ω     93.00 141.00   1.00    5.95    --  108.00 -25.00  60.00   48
 54  ω     88.00 113.00   1.00    5.95    --  108.00-111.00-150.00   25
 55  ω     69.00 107.00   1.00    5.95    --  108.00-111.00   0.00   38
 56  ω    145.00 176.00   1.00    5.95    --  108.00 111.00 -90.00   31
 57  ω     97.00 122.00   1.00    5.95    --  108.00 -89.00  68.00   25
 58  ω     45.00  72.00   1.00    5.95    --  108.00 -48.00 -26.05   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0666688000
_diffrn_orient_matrix_UB_12      -0.1127117000
_diffrn_orient_matrix_UB_13      -0.0370260000
_diffrn_orient_matrix_UB_21      -0.0751909000
_diffrn_orient_matrix_UB_22      -0.0242296000
_diffrn_orient_matrix_UB_23      0.0503375000
_diffrn_orient_matrix_UB_31      -0.0955635000
_diffrn_orient_matrix_UB_32      0.0388219000
_diffrn_orient_matrix_UB_33      -0.0285674000
_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  0.0640
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.293
_diffrn_reflns_theta_min         1.970
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1224
_refine_diff_density_max         10.275
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.421
_refine_ls_extinction_coef       0.0027(12)
_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   3.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.328
_refine_ls_R_factor_all          0.3465
_refine_ls_R_factor_gt           0.3244
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6657
_refine_ls_wR_factor_ref         0.6974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9985
_reflns_number_total             13073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07825j2.cif
_cod_data_source_block           20240514-libijin-jxl-22889-200k
_cod_depositor_comments          'Adding full bibliography for 1573703.cif.'
_cod_original_cell_volume        3442.01(15)
_cod_database_code               1573703
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C72 H54 O4 F3 N5 S2'
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C012(H012), C014(H014), C015(H015),
 C016(H016), C01B(H01B), C01C(H01C), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O), C01Q(H01Q), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02F(H02F), C02G(H02G), C02I(H02I), C02J(H02J), C02K(H02K)
2.b Idealised Me refined as rotating group:
 C01P(H01A,H01D,H01E), C01Z(H01F,H01G,H01M)
;
_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 3.004
_oxdiff_exptl_absorpt_empirical_full_min 0.469
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
S001 S 0.6556(2) 0.69321(19) 0.49110(12) 0.0408(8) Uani 1 1 d . . . . .
S002 S 0.2777(3) 0.9741(2) 0.29994(15) 0.0548(9) Uani 1 1 d . . . . .
O006 O 0.3197(6) 0.9414(5) 0.5154(3) 0.0413(16) Uani 1 1 d . . . . .
N007 N 0.3870(8) 0.8167(6) 0.6534(4) 0.0382(18) Uani 1 1 d . . . . .
N009 N 0.5328(8) 0.7562(7) 0.3921(4) 0.0426(19) Uani 1 1 d . . . . .
N00A N 0.8257(9) 0.4894(7) 0.6195(4) 0.045(2) Uani 1 1 d . . . . .
O00B O 0.3850(10) 0.9654(8) 0.3306(6) 0.080(3) Uani 1 1 d . . . . .
N00C N 0.4237(11) 0.5499(8) 0.8469(5) 0.054(2) Uani 1 1 d . . . . .
N00D N 0.1471(10) 0.8930(10) 0.8484(5) 0.062(3) Uani 1 1 d . . . . .
C00E C 0.5996(8) 0.6738(7) 0.6091(4) 0.0316(18) Uani 1 1 d . . . . .
O00F O 0.2888(13) 1.0278(9) 0.2535(6) 0.089(4) Uani 1 1 d . . . . .
C00G C 0.3898(8) 0.8784(8) 0.5050(5) 0.038(2) Uani 1 1 d . . . . .
C00H C 0.4238(8) 0.8407(7) 0.5562(4) 0.0335(19) Uani 1 1 d . . . . .
C00I C 0.4589(9) 0.7546(7) 0.6523(4) 0.0346(19) Uani 1 1 d . . . . .
F00J F 0.1650(12) 0.7804(8) 0.3070(6) 0.108(4) Uani 1 1 d . . . . .
C00K C 0.5193(8) 0.7394(7) 0.6053(4) 0.0332(19) Uani 1 1 d . . . . .
C00L C 0.5051(8) 0.7909(7) 0.4480(5) 0.0352(19) Uani 1 1 d . . . . .
C00M C 0.4596(8) 0.7002(6) 0.7026(4) 0.0329(19) Uani 1 1 d . . . . .
C00N C 0.5033(8) 0.7807(6) 0.5519(4) 0.0316(18) Uani 1 1 d . . . . .
C00O C 0.3222(9) 0.8357(7) 0.7025(5) 0.036(2) Uani 1 1 d . . . . .
C00P C 0.5572(9) 0.5660(7) 0.5810(4) 0.0351(19) Uani 1 1 d . . . . .
H00P H 0.478123 0.534582 0.559393 0.042 Uiso 1 1 calc R U . . .
C00Q C 0.3709(8) 0.8607(7) 0.6069(4) 0.0339(19) Uani 1 1 d . . . . .
H00Q H 0.323346 0.905530 0.608759 0.041 Uiso 1 1 calc R U . . .
C00R C 0.2277(9) 0.7573(7) 0.7131(5) 0.037(2) Uani 1 1 d . . . . .
H00R H 0.202273 0.689479 0.687016 0.045 Uiso 1 1 calc R U . . .
C00S C 0.4105(9) 0.5901(7) 0.6929(5) 0.038(2) Uani 1 1 d . . . . .
H00S H 0.384512 0.549162 0.653220 0.046 Uiso 1 1 calc R U . . .
C00T C 0.3993(9) 0.5395(7) 0.7405(5) 0.038(2) Uani 1 1 d . . . . .
H00T H 0.366481 0.464720 0.733116 0.046 Uiso 1 1 calc R U . . .
F00U F 0.0807(11) 0.8320(10) 0.2397(7) 0.122(5) Uani 1 1 d . . . . .
C00V C 0.5513(9) 0.7632(7) 0.4995(5) 0.037(2) Uani 1 1 d . . . . .
C00W C 0.6320(9) 0.5054(7) 0.5850(5) 0.038(2) Uani 1 1 d . . . . .
H00W H 0.604099 0.432630 0.565984 0.045 Uiso 1 1 calc R U . . .
C00X C 0.7123(10) 0.7175(7) 0.6418(5) 0.040(2) Uani 1 1 d . . . . .
H00X H 0.737715 0.788973 0.663068 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.8429(9) 0.4382(7) 0.5643(5) 0.042(2) Uani 1 1 d . . . . .
C00Z C 0.4888(10) 0.7090(8) 0.8083(5) 0.043(2) Uani 1 1 d . . . . .
H00Z H 0.515923 0.748589 0.848226 0.052 Uiso 1 1 calc R U . . .
C010 C 0.1672(10) 0.7743(8) 0.7615(5) 0.045(2) Uani 1 1 d . . . . .
H010 H 0.101833 0.718640 0.768602 0.053 Uiso 1 1 calc R U . . .
C011 C 0.4353(10) 0.5971(8) 0.7974(5) 0.042(2) Uani 1 1 d . . . . .
C012 C 0.8683(9) 0.3396(8) 0.5585(6) 0.046(3) Uani 1 1 d . . . . .
H012 H 0.871392 0.309036 0.592199 0.055 Uiso 1 1 calc R U . . .
C013 C 0.8864(10) 0.4913(8) 0.6745(5) 0.044(2) Uani 1 1 d . . . . .
C014 C 0.3614(11) 0.9369(8) 0.7405(5) 0.045(2) Uani 1 1 d . . . . .
H014 H 0.427264 0.991744 0.733101 0.054 Uiso 1 1 calc R U . . .
C015 C 0.5018(10) 0.7605(7) 0.7624(4) 0.039(2) Uani 1 1 d . . . . .
H015 H 0.538347 0.835045 0.770112 0.047 Uiso 1 1 calc R U . . .
C016 C 0.4291(10) 0.8503(8) 0.4530(5) 0.043(2) Uani 1 1 d . . . . .
H016 H 0.403685 0.872018 0.418793 0.051 Uiso 1 1 calc R U . . .
C017 C 0.7468(10) 0.5518(8) 0.6168(5) 0.041(2) Uani 1 1 d . . . . .
F018 F 0.2395(17) 0.7958(11) 0.2255(7) 0.138(6) Uani 1 1 d . . . . .
C019 C 0.2040(11) 0.8737(9) 0.7991(5) 0.048(2) Uani 1 1 d . . . . .
C01A C 0.0233(10) 0.8322(9) 0.8488(5) 0.048(3) Uani 1 1 d . . . . .
C01B C 1.0004(10) 0.4833(8) 0.6792(6) 0.050(3) Uani 1 1 d . . . . .
H01B H 1.039110 0.476494 0.644950 0.060 Uiso 1 1 calc R U . . .
C01C C 0.7907(10) 0.6604(8) 0.6449(5) 0.044(2) Uani 1 1 d . . . . .
H01C H 0.870772 0.693108 0.665141 0.052 Uiso 1 1 calc R U . . .
C01D C 0.7148(10) 0.7285(8) 0.4271(5) 0.042(2) Uani 1 1 d . . . . .
C01E C 0.3941(11) 0.5958(9) 0.9005(5) 0.049(2) Uani 1 1 d . . . . .
C01F C 0.4404(11) 0.4484(8) 0.8408(5) 0.047(2) Uani 1 1 d . . . . .
C01G C 0.6468(10) 0.7523(8) 0.3840(5) 0.043(2) Uani 1 1 d . . . . .
C01H C 0.8331(11) 0.5050(10) 0.7262(6) 0.054(3) Uani 1 1 d . . . . .
H01H H 0.756676 0.514308 0.724161 0.065 Uiso 1 1 calc R U . . .
C01I C 0.5477(13) 0.4382(10) 0.8240(6) 0.055(3) Uani 1 1 d . . . . .
H01I H 0.608355 0.496484 0.815989 0.066 Uiso 1 1 calc R U . . .
C01J C 0.8877(10) 0.2913(8) 0.5054(6) 0.054(3) Uani 1 1 d . . . . .
H01J H 0.907162 0.228366 0.502830 0.065 Uiso 1 1 calc R U . . .
C01K C 0.8312(11) 0.4720(10) 0.5133(6) 0.053(3) Uani 1 1 d . . . . .
H01K H 0.809098 0.533441 0.514724 0.064 Uiso 1 1 calc R U . . .
C01L C 0.3034(12) 0.9550(8) 0.7882(6) 0.054(3) Uani 1 1 d . . . . .
H01L H 0.329907 1.022833 0.814269 0.064 Uiso 1 1 calc R U . . .
O01M O 0.2104(15) 1.0102(12) 0.3449(6) 0.096(4) Uani 1 1 d . . . . .
C01N C 0.8265(11) 0.7189(11) 0.4179(6) 0.054(3) Uani 1 1 d . . . . .
H01N H 0.869742 0.698124 0.447228 0.065 Uiso 1 1 calc R U . . .
C01O C 1.0583(11) 0.4854(10) 0.7353(6) 0.054(3) Uani 1 1 d . . . . .
H01O H 1.135817 0.478253 0.738261 0.065 Uiso 1 1 calc R U . . .
C01P C 0.2724(10) 0.9701(9) 0.4644(6) 0.049(3) Uani 1 1 d . . . . .
H01A H 0.250679 0.910357 0.429953 0.074 Uiso 1 1 calc R U . . .
H01D H 0.333343 1.030824 0.455692 0.074 Uiso 1 1 calc R U . . .
H01E H 0.200685 0.988615 0.472548 0.074 Uiso 1 1 calc R U . . .
C01Q C 0.6952(11) 0.7686(9) 0.3309(5) 0.048(2) Uani 1 1 d . . . . .
H01Q H 0.650961 0.786088 0.300447 0.058 Uiso 1 1 calc R U . . .
C01S C 0.2047(11) 0.9764(9) 0.8986(7) 0.058(3) Uani 1 1 d . . . . .
C01T C 0.8504(10) 0.4203(10) 0.4582(6) 0.054(3) Uani 1 1 d . . . . .
H01T H 0.843143 0.447037 0.423383 0.065 Uiso 1 1 calc R U . . .
C01U C 0.4409(16) 0.5829(11) 0.9551(6) 0.063(3) Uani 1 1 d . . . . .
H01U H 0.491097 0.540562 0.955511 0.076 Uiso 1 1 calc R U . . .
C01V C 0.3215(12) 0.6586(11) 0.9008(6) 0.057(3) Uani 1 1 d . . . . .
H01V H 0.287920 0.667889 0.864184 0.068 Uiso 1 1 calc R U . . .
C01W C 0.8801(10) 0.3297(11) 0.4562(6) 0.059(3) Uani 1 1 d . . . . .
H01W H 0.895192 0.294393 0.419673 0.070 Uiso 1 1 calc R U . . .
C01X C 0.8918(13) 0.5047(10) 0.7793(6) 0.055(3) Uani 1 1 d . . . . .
H01X H 0.853068 0.509762 0.813674 0.067 Uiso 1 1 calc R U . . .
C01Y C 1.0066(14) 0.4972(11) 0.7850(6) 0.060(3) Uani 1 1 d . . . . .
H01Y H 1.047544 0.500341 0.822891 0.072 Uiso 1 1 calc R U . . .
C01Z C 0.4487(12) 0.7478(12) 0.3404(6) 0.058(3) Uani 1 1 d . . . . .
H01F H 0.366348 0.712781 0.347048 0.086 Uiso 1 1 calc R U . . .
H01G H 0.466327 0.706369 0.305087 0.086 Uiso 1 1 calc R U . . .
H01M H 0.456605 0.818576 0.334276 0.086 Uiso 1 1 calc R U . . .
C020 C 0.8061(14) 0.7594(11) 0.3232(6) 0.061(3) Uani 1 1 d . . . . .
H020 H 0.836424 0.767370 0.286845 0.073 Uiso 1 1 calc R U . . .
C021 C 0.3547(14) 0.3640(10) 0.8540(6) 0.061(3) Uani 1 1 d . . . . .
H021 H 0.281332 0.370243 0.865263 0.073 Uiso 1 1 calc R U . . .
C022 C -0.0075(11) 0.7824(11) 0.8945(6) 0.056(3) Uani 1 1 d . . . . .
H022 H 0.053151 0.784949 0.924929 0.068 Uiso 1 1 calc R U . . .
C023 C -0.0643(12) 0.8308(12) 0.8045(6) 0.059(3) Uani 1 1 d . . . . .
H023 H -0.042787 0.867392 0.773598 0.071 Uiso 1 1 calc R U . . .
C024 C -0.1259(14) 0.7291(11) 0.8962(8) 0.072(4) Uani 1 1 d . . . . .
H024 H -0.146202 0.695602 0.928409 0.086 Uiso 1 1 calc R U . . .
C025 C 0.5641(14) 0.3381(10) 0.8192(7) 0.064(4) Uani 1 1 d . . . . .
H025 H 0.634622 0.329344 0.805313 0.077 Uiso 1 1 calc R U . . .
C026 C -0.2134(12) 0.7228(11) 0.8539(8) 0.068(4) Uani 1 1 d . . . . .
H026 H -0.294549 0.683953 0.855774 0.082 Uiso 1 1 calc R U . . .
C027 C 0.4852(17) 0.2576(10) 0.8332(6) 0.066(4) Uani 1 1 d . . . . .
H027 H 0.500786 0.193087 0.831587 0.080 Uiso 1 1 calc R U . . .
C028 C 0.8740(14) 0.7382(13) 0.3687(7) 0.070(4) Uani 1 1 d . . . . .
H028 H 0.953154 0.737576 0.364748 0.084 Uiso 1 1 calc R U . . .
C029 C 0.2979(15) 0.7078(12) 0.9543(7) 0.069(4) Uani 1 1 d . . . . .
H029 H 0.252732 0.754397 0.954147 0.083 Uiso 1 1 calc R U . . .
C02A C -0.1852(13) 0.7743(15) 0.8060(7) 0.072(4) Uani 1 1 d . . . . .
H02A H -0.246936 0.770483 0.775713 0.086 Uiso 1 1 calc R U . . .
C02B C 0.3170(15) 0.9969(13) 0.9261(7) 0.075(4) Uani 1 1 d . . . . .
H02B H 0.359107 0.950227 0.912494 0.090 Uiso 1 1 calc R U . . .
C02C C 0.3782(17) 0.2675(10) 0.8506(7) 0.071(4) Uani 1 1 d . . . . .
H02C H 0.320520 0.209087 0.860281 0.085 Uiso 1 1 calc R U . . .
C02D C 0.4154(16) 0.6316(12) 1.0097(6) 0.067(4) Uani 1 1 d . . . . .
H02D H 0.449962 0.624079 1.046522 0.080 Uiso 1 1 calc R U . . .
C02E C 0.1802(18) 0.8390(13) 0.2636(11) 0.089(6) Uani 1 1 d . . . . .
C02F C 0.340(2) 0.6900(15) 1.0085(8) 0.086(5) Uani 1 1 d . . . . .
H02F H 0.315646 0.718066 1.044421 0.103 Uiso 1 1 calc R U . . .
C02G C 0.1394(16) 1.0497(13) 0.9200(7) 0.074(4) Uani 1 1 d . . . . .
H02G H 0.060393 1.041505 0.902660 0.089 Uiso 1 1 calc R U . . .
C02I C 0.3747(15) 1.0824(13) 0.9731(7) 0.073(4) Uani 1 1 d . . . . .
H02I H 0.455185 1.094584 0.989953 0.087 Uiso 1 1 calc R U . . .
C02J C 0.203(3) 1.129(2) 0.9662(12) 0.132(11) Uani 1 1 d . . . . .
H02J H 0.164339 1.177610 0.981319 0.158 Uiso 1 1 calc R U . . .
C02K C 0.318(2) 1.1463(19) 0.9942(12) 0.141(13) Uani 1 1 d . . . . .
H02K H 0.354188 1.203078 1.027745 0.169 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 0.0181 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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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
C01D S001 C00V 101.5(5) . . ?
O00B S002 O01M 108.2(9) . . ?
O00B S002 C02E 106.9(8) . . ?
O00F S002 O00B 118.9(8) . . ?
O00F S002 O01M 113.4(9) . . ?
O00F S002 C02E 103.7(9) . . ?
O01M S002 C02E 104.5(10) . . ?
C00G O006 C01P 116.2(8) . . ?
C00I N007 C00O 122.7(8) . . ?
C00Q N007 C00I 120.6(8) . . ?
C00Q N007 C00O 116.6(8) . . ?
C00L N009 C01G 122.2(9) . . ?
C00L N009 C01Z 117.3(9) . . ?
C01G N009 C01Z 119.0(10) . . ?
C00Y N00A C013 124.6(9) . . ?
C00Y N00A C017 115.4(9) . . ?
C013 N00A C017 119.8(8) . . ?
C011 N00C C01F 117.6(9) . . ?
C01E N00C C011 122.9(9) . . ?
C01E N00C C01F 119.5(9) . . ?
C019 N00D C01A 120.9(10) . . ?
C019 N00D C01S 122.1(11) . . ?
C01S N00D C01A 116.9(9) . . ?
C00P C00E C00K 120.0(8) . . ?
C00X C00E C00K 120.3(8) . . ?
C00X C00E C00P 119.7(8) . . ?
O006 C00G C00H 114.5(9) . . ?
C016 C00G O006 126.7(9) . . ?
C016 C00G C00H 118.8(9) . . ?
C00N C00H C00G 119.5(9) . . ?
C00Q C00H C00G 117.4(8) . . ?
C00Q C00H C00N 123.0(9) . . ?
N007 C00I C00M 116.1(8) . . ?
C00K C00I N007 120.8(9) . . ?
C00K C00I C00M 122.9(8) . . ?
C00I C00K C00E 117.1(8) . . ?
C00I C00K C00N 122.1(8) . . ?
C00N C00K C00E 120.7(8) . . ?
N009 C00L C00V 120.7(8) . . ?
C016 C00L N009 119.0(9) . . ?
C016 C00L C00V 120.2(9) . . ?
C00S C00M C00I 120.7(9) . . ?
C00S C00M C015 118.9(9) . . ?
C015 C00M C00I 120.2(8) . . ?
C00H C00N C00K 112.9(8) . . ?
C00V C00N C00H 119.5(9) . . ?
C00V C00N C00K 127.5(8) . . ?
C00R C00O N007 121.1(8) . . ?
C00R C00O C014 120.3(9) . . ?
C014 C00O N007 118.5(9) . . ?
C00E C00P H00P 120.2 . . ?
C00W C00P C00E 119.7(9) . . ?
C00W C00P H00P 120.2 . . ?
N007 C00Q C00H 120.3(8) . . ?
N007 C00Q H00Q 119.9 . . ?
C00H C00Q H00Q 119.9 . . ?
C00O C00R H00R 119.3 . . ?
C00O C00R C010 121.4(9) . . ?
C010 C00R H00R 119.3 . . ?
C00M C00S H00S 119.5 . . ?
C00T C00S C00M 121.0(9) . . ?
C00T C00S H00S 119.5 . . ?
C00S C00T H00T 120.0 . . ?
C011 C00T C00S 120.1(9) . . ?
C011 C00T H00T 120.0 . . ?
C00L C00V S001 118.0(8) . . ?
C00N C00V S001 122.6(8) . . ?
C00N C00V C00L 118.9(9) . . ?
C00P C00W H00W 120.1 . . ?
C017 C00W C00P 119.7(8) . . ?
C017 C00W H00W 120.1 . . ?
C00E C00X H00X 119.0 . . ?
C00E C00X C01C 122.1(9) . . ?
C01C C00X H00X 119.0 . . ?
N00A C00Y C012 120.3(10) . . ?
C01K C00Y N00A 123.7(9) . . ?
C01K C00Y C012 116.0(10) . . ?
C011 C00Z H00Z 119.4 . . ?
C015 C00Z H00Z 119.4 . . ?
C015 C00Z C011 121.1(10) . . ?
C00R C010 H010 120.5 . . ?
C019 C010 C00R 119.1(10) . . ?
C019 C010 H010 120.5 . . ?
N00C C011 C00Z 117.9(10) . . ?
C00T C011 N00C 122.2(10) . . ?
C00T C011 C00Z 119.9(10) . . ?
C00Y C012 H012 119.9 . . ?
C01J C012 C00Y 120.2(12) . . ?
C01J C012 H012 119.9 . . ?
N00A C013 C01H 119.9(10) . . ?
C01B C013 N00A 121.1(11) . . ?
C01B C013 C01H 119.1(11) . . ?
C00O C014 H014 120.4 . . ?
C01L C014 C00O 119.1(10) . . ?
C01L C014 H014 120.4 . . ?
C00M C015 H015 120.5 . . ?
C00Z C015 C00M 118.9(9) . . ?
C00Z C015 H015 120.5 . . ?
C00G C016 C00L 122.1(10) . . ?
C00G C016 H016 119.0 . . ?
C00L C016 H016 119.0 . . ?
C00W C017 N00A 119.7(9) . . ?
C00W C017 C01C 121.1(9) . . ?
C01C C017 N00A 119.2(9) . . ?
N00D C019 C01L 120.1(10) . . ?
C010 C019 N00D 120.6(11) . . ?
C010 C019 C01L 119.3(10) . . ?
C022 C01A N00D 120.1(12) . . ?
C022 C01A C023 120.8(12) . . ?
C023 C01A N00D 118.9(12) . . ?
C013 C01B H01B 120.3 . . ?
C013 C01B C01O 119.3(12) . . ?
C01O C01B H01B 120.3 . . ?
C00X C01C C017 117.6(10) . . ?
C00X C01C H01C 121.2 . . ?
C017 C01C H01C 121.2 . . ?
C01G C01D S001 121.0(8) . . ?
C01G C01D C01N 120.6(11) . . ?
C01N C01D S001 118.0(9) . . ?
C01U C01E N00C 120.7(11) . . ?
C01V C01E N00C 120.8(11) . . ?
C01V C01E C01U 118.5(11) . . ?
C01I C01F N00C 118.9(10) . . ?
C021 C01F N00C 120.9(12) . . ?
C021 C01F C01I 120.2(11) . . ?
N009 C01G C01Q 121.9(10) . . ?
C01D C01G N009 120.2(10) . . ?
C01D C01G C01Q 117.8(10) . . ?
C013 C01H H01H 120.3 . . ?
C01X C01H C013 119.4(12) . . ?
C01X C01H H01H 120.3 . . ?
C01F C01I H01I 120.8 . . ?
C01F C01I C025 118.4(13) . . ?
C025 C01I H01I 120.8 . . ?
C012 C01J H01J 119.1 . . ?
C01W C01J C012 121.9(11) . . ?
C01W C01J H01J 119.1 . . ?
C00Y C01K H01K 118.5 . . ?
C00Y C01K C01T 123.0(12) . . ?
C01T C01K H01K 118.5 . . ?
C014 C01L C019 120.8(10) . . ?
C014 C01L H01L 119.6 . . ?
C019 C01L H01L 119.6 . . ?
C01D C01N H01N 119.3 . . ?
C028 C01N C01D 121.4(13) . . ?
C028 C01N H01N 119.3 . . ?
C01B C01O H01O 119.1 . . ?
C01Y C01O C01B 121.7(12) . . ?
C01Y C01O H01O 119.1 . . ?
O006 C01P H01A 109.5 . . ?
O006 C01P H01D 109.5 . . ?
O006 C01P H01E 109.5 . . ?
H01A C01P H01D 109.5 . . ?
H01A C01P H01E 109.5 . . ?
H01D C01P H01E 109.5 . . ?
C01G C01Q H01Q 119.8 . . ?
C020 C01Q C01G 120.3(11) . . ?
C020 C01Q H01Q 119.8 . . ?
N00D C01S C02G 117.7(13) . . ?
C02B C01S N00D 124.3(12) . . ?
C02B C01S C02G 117.9(13) . . ?
C01K C01T H01T 120.9 . . ?
C01W C01T C01K 118.3(13) . . ?
C01W C01T H01T 120.9 . . ?
C01E C01U H01U 119.3 . . ?
C01E C01U C02D 121.4(13) . . ?
C02D C01U H01U 119.3 . . ?
C01E C01V H01V 119.9 . . ?
C029 C01V C01E 120.2(13) . . ?
C029 C01V H01V 119.9 . . ?
C01J C01W C01T 120.5(11) . . ?
C01J C01W H01W 119.8 . . ?
C01T C01W H01W 119.8 . . ?
C01H C01X H01X 118.8 . . ?
C01H C01X C01Y 122.3(12) . . ?
C01Y C01X H01X 118.8 . . ?
C01O C01Y C01X 118.1(12) . . ?
C01O C01Y H01Y 121.0 . . ?
C01X C01Y H01Y 121.0 . . ?
N009 C01Z H01F 109.5 . . ?
N009 C01Z H01G 109.5 . . ?
N009 C01Z H01M 109.5 . . ?
H01F C01Z H01G 109.5 . . ?
H01F C01Z H01M 109.5 . . ?
H01G C01Z H01M 109.5 . . ?
C01Q C020 H020 119.9 . . ?
C01Q C020 C028 120.3(12) . . ?
C028 C020 H020 119.9 . . ?
C01F C021 H021 120.6 . . ?
C01F C021 C02C 118.8(14) . . ?
C02C C021 H021 120.6 . . ?
C01A C022 H022 120.0 . . ?
C01A C022 C024 119.9(14) . . ?
C024 C022 H022 120.0 . . ?
C01A C023 H023 120.6 . . ?
C01A C023 C02A 118.9(14) . . ?
C02A C023 H023 120.6 . . ?
C022 C024 H024 119.2 . . ?
C026 C024 C022 121.7(16) . . ?
C026 C024 H024 119.2 . . ?
C01I C025 H025 118.8 . . ?
C027 C025 C01I 122.3(15) . . ?
C027 C025 H025 118.9 . . ?
C024 C026 H026 119.9 . . ?
C024 C026 C02A 120.1(13) . . ?
C02A C026 H026 119.9 . . ?
C025 C027 H027 120.2 . . ?
C025 C027 C02C 119.5(12) . . ?
C02C C027 H027 120.2 . . ?
C01N C028 C020 119.4(13) . . ?
C01N C028 H028 120.3 . . ?
C020 C028 H028 120.3 . . ?
C01V C029 H029 119.5 . . ?
C01V C029 C02F 121.0(12) . . ?
C02F C029 H029 119.5 . . ?
C023 C02A C026 118.5(13) . . ?
C023 C02A H02A 120.7 . . ?
C026 C02A H02A 120.7 . . ?
C01S C02B H02B 118.2 . . ?
C01S C02B C02I 123.6(16) . . ?
C02I C02B H02B 118.2 . . ?
C021 C02C H02C 119.7 . . ?
C027 C02C C021 120.7(13) . . ?
C027 C02C H02C 119.7 . . ?
C01U C02D H02D 120.6 . . ?
C02F C02D C01U 118.9(14) . . ?
C02F C02D H02D 120.6 . . ?
F00J C02E S002 107.2(15) . . ?
F00U C02E S002 114.8(14) . . ?
F00U C02E F00J 108.5(16) . . ?
F00U C02E F018 112(2) . . ?
F018 C02E S002 108.7(13) . . ?
F018 C02E F00J 105.1(16) . . ?
C029 C02F H02F 120.1 . . ?
C02D C02F C029 119.7(13) . . ?
C02D C02F H02F 120.1 . . ?
C01S C02G H02G 123.2 . . ?
C02J C02G C01S 113.6(19) . . ?
C02J C02G H02G 123.2 . . ?
C02B C02I H02I 120.1 . . ?
C02K C02I C02B 119.8(19) . . ?
C02K C02I H02I 120.1 . . ?
C02G C02J H02J 116.5 . . ?
C02G C02J C02K 127.0(19) . . ?
C02K C02J H02J 116.5 . . ?
C02I C02K C02J 118.0(16) . . ?
C02I C02K H02K 121.0 . . ?
C02J C02K H02K 121.0 . . ?
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
S001 C00V 1.783(10) . ?
S001 C01D 1.766(11) . ?
S002 O00B 1.449(12) . ?
S002 O00F 1.399(11) . ?
S002 O01M 1.465(13) . ?
S002 C02E 1.841(18) . ?
O006 C00G 1.374(11) . ?
O006 C01P 1.433(14) . ?
N007 C00I 1.374(13) . ?
N007 C00O 1.447(13) . ?
N007 C00Q 1.351(13) . ?
N009 C00L 1.391(14) . ?
N009 C01G 1.392(14) . ?
N009 C01Z 1.452(16) . ?
N00A C00Y 1.398(14) . ?
N00A C013 1.398(15) . ?
N00A C017 1.451(12) . ?
N00C C011 1.408(14) . ?
N00C C01E 1.403(16) . ?
N00C C01F 1.444(14) . ?
N00D C019 1.393(15) . ?
N00D C01A 1.441(16) . ?
N00D C01S 1.417(17) . ?
C00E C00K 1.503(11) . ?
C00E C00P 1.406(12) . ?
C00E C00X 1.371(15) . ?
C00G C00H 1.449(14) . ?
C00G C016 1.354(16) . ?
C00H C00N 1.425(12) . ?
C00H C00Q 1.393(14) . ?
C00I C00K 1.363(14) . ?
C00I C00M 1.490(13) . ?
F00J C02E 1.38(2) . ?
C00K C00N 1.468(14) . ?
C00L C00V 1.428(14) . ?
C00L C016 1.385(14) . ?
C00M C00S 1.401(12) . ?
C00M C015 1.429(14) . ?
C00N C00V 1.389(14) . ?
C00O C00R 1.361(14) . ?
C00O C014 1.408(14) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.395(14) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C010 1.397(14) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.395(14) . ?
C00T H00T 0.9500 . ?
C00T C011 1.357(16) . ?
F00U C02E 1.23(2) . ?
C00W H00W 0.9500 . ?
C00W C017 1.383(15) . ?
C00X H00X 0.9500 . ?
C00X C01C 1.390(15) . ?
C00Y C012 1.455(13) . ?
C00Y C01K 1.352(18) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.426(15) . ?
C00Z C015 1.369(16) . ?
C010 H010 0.9500 . ?
C010 C019 1.387(15) . ?
C012 H012 0.9500 . ?
C012 C01J 1.354(18) . ?
C013 C01B 1.383(16) . ?
C013 C01H 1.404(17) . ?
C014 H014 0.9500 . ?
C014 C01L 1.367(17) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 C01C 1.416(14) . ?
F018 C02E 1.33(2) . ?
C019 C01L 1.420(17) . ?
C01A C022 1.370(19) . ?
C01A C023 1.389(18) . ?
C01B H01B 0.9500 . ?
C01B C01O 1.403(19) . ?
C01C H01C 0.9500 . ?
C01D C01G 1.376(16) . ?
C01D C01N 1.397(15) . ?
C01E C01U 1.396(18) . ?
C01E C01V 1.391(18) . ?
C01F C01I 1.397(19) . ?
C01F C021 1.379(18) . ?
C01G C01Q 1.418(15) . ?
C01H H01H 0.9500 . ?
C01H C01X 1.358(19) . ?
C01I H01I 0.9500 . ?
C01I C025 1.426(16) . ?
C01J H01J 0.9500 . ?
C01J C01W 1.34(2) . ?
C01K H01K 0.9500 . ?
C01K C01T 1.408(18) . ?
C01L H01L 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C028 1.34(2) . ?
C01O H01O 0.9500 . ?
C01O C01Y 1.35(2) . ?
C01P H01A 0.9800 . ?
C01P H01D 0.9800 . ?
C01P H01E 0.9800 . ?
C01Q H01Q 0.9500 . ?
C01Q C020 1.379(19) . ?
C01S C02B 1.34(2) . ?
C01S C02G 1.485(19) . ?
C01T H01T 0.9500 . ?
C01T C01W 1.38(2) . ?
C01U H01U 0.9500 . ?
C01U C02D 1.41(2) . ?
C01V H01V 0.9500 . ?
C01V C029 1.386(19) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C01Y 1.39(2) . ?
C01Y H01Y 0.9500 . ?
C01Z H01F 0.9800 . ?
C01Z H01G 0.9800 . ?
C01Z H01M 0.9800 . ?
C020 H020 0.9500 . ?
C020 C028 1.39(2) . ?
C021 H021 0.9500 . ?
C021 C02C 1.42(2) . ?
C022 H022 0.9500 . ?
C022 C024 1.369(19) . ?
C023 H023 0.9500 . ?
C023 C02A 1.40(2) . ?
C024 H024 0.9500 . ?
C024 C026 1.33(2) . ?
C025 H025 0.9500 . ?
C025 C027 1.31(2) . ?
C026 H026 0.9500 . ?
C026 C02A 1.42(2) . ?
C027 H027 0.9500 . ?
C027 C02C 1.40(3) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02F 1.40(3) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02I 1.39(2) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02F 1.37(2) . ?
C02F H02F 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C02J 1.34(3) . ?
C02I H02I 0.9500 . ?
C02I C02K 1.31(3) . ?
C02J H02J 0.9500 . ?
C02J C02K 1.39(5) . ?
C02K H02K 0.9500 . ?
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
S001 C01D C01G N009 4.6(14) . . . . ?
S001 C01D C01G C01Q -173.3(8) . . . . ?
S001 C01D C01N C028 176.1(12) . . . . ?
O006 C00G C00H C00N -175.7(8) . . . . ?
O006 C00G C00H C00Q 7.7(12) . . . . ?
O006 C00G C016 C00L 176.4(9) . . . . ?
N007 C00I C00K C00E 177.6(8) . . . . ?
N007 C00I C00K C00N -5.2(14) . . . . ?
N007 C00I C00M C00S 112.8(10) . . . . ?
N007 C00I C00M C015 -62.3(12) . . . . ?
N007 C00O C00R C010 177.9(10) . . . . ?
N007 C00O C014 C01L -177.9(10) . . . . ?
N009 C00L C00V S001 5.4(12) . . . . ?
N009 C00L C00V C00N -167.2(8) . . . . ?
N009 C00L C016 C00G 173.9(9) . . . . ?
N009 C01G C01Q C020 -177.0(11) . . . . ?
N00A C00Y C012 C01J -178.5(10) . . . . ?
N00A C00Y C01K C01T 179.1(11) . . . . ?
N00A C013 C01B C01O -179.9(10) . . . . ?
N00A C013 C01H C01X 178.8(11) . . . . ?
N00A C017 C01C C00X -179.5(10) . . . . ?
O00B S002 C02E F00J 53.5(15) . . . . ?
O00B S002 C02E F00U 174.2(17) . . . . ?
O00B S002 C02E F018 -59.6(18) . . . . ?
N00C C01E C01U C02D 177.8(14) . . . . ?
N00C C01E C01V C029 -176.8(13) . . . . ?
N00C C01F C01I C025 178.9(12) . . . . ?
N00C C01F C021 C02C -176.4(13) . . . . ?
N00D C019 C01L C014 179.0(13) . . . . ?
N00D C01A C022 C024 176.9(11) . . . . ?
N00D C01A C023 C02A -178.0(12) . . . . ?
N00D C01S C02B C02I 176.3(15) . . . . ?
N00D C01S C02G C02J -177.5(18) . . . . ?
C00E C00K C00N C00H 179.8(8) . . . . ?
C00E C00K C00N C00V 2.9(14) . . . . ?
C00E C00P C00W C017 0.3(15) . . . . ?
C00E C00X C01C C017 -5.0(16) . . . . ?
O00F S002 C02E F00J 179.9(13) . . . . ?
O00F S002 C02E F00U -59(2) . . . . ?
O00F S002 C02E F018 66.8(17) . . . . ?
C00G C00H C00N C00K -174.2(8) . . . . ?
C00G C00H C00N C00V 2.9(13) . . . . ?
C00G C00H C00Q N007 171.8(9) . . . . ?
C00H C00G C016 C00L -3.1(15) . . . . ?
C00H C00N C00V S001 177.7(6) . . . . ?
C00H C00N C00V C00L -10.1(13) . . . . ?
C00I N007 C00O C00R -69.2(13) . . . . ?
C00I N007 C00O C014 108.9(11) . . . . ?
C00I N007 C00Q C00H 2.2(13) . . . . ?
C00I C00K C00N C00H 2.7(12) . . . . ?
C00I C00K C00N C00V -174.1(9) . . . . ?
C00I C00M C00S C00T -173.2(9) . . . . ?
C00I C00M C015 C00Z 172.7(9) . . . . ?
C00K C00E C00P C00W -179.6(9) . . . . ?
C00K C00E C00X C01C -178.0(10) . . . . ?
C00K C00I C00M C00S -63.2(13) . . . . ?
C00K C00I C00M C015 121.7(10) . . . . ?
C00K C00N C00V S001 -5.7(13) . . . . ?
C00K C00N C00V C00L 166.6(9) . . . . ?
C00L N009 C01G C01D 34.0(14) . . . . ?
C00L N009 C01G C01Q -148.3(10) . . . . ?
C00M C00I C00K C00E -6.6(13) . . . . ?
C00M C00I C00K C00N 170.6(8) . . . . ?
C00M C00S C00T C011 0.5(16) . . . . ?
C00N C00H C00Q N007 -4.7(13) . . . . ?
C00O N007 C00I C00K -179.4(9) . . . . ?
C00O N007 C00I C00M 4.5(13) . . . . ?
C00O N007 C00Q C00H -175.8(8) . . . . ?
C00O C00R C010 C019 0.6(17) . . . . ?
C00O C014 C01L C019 -0.7(19) . . . . ?
C00P C00E C00K C00I 97.1(11) . . . . ?
C00P C00E C00K C00N -80.1(11) . . . . ?
C00P C00E C00X C01C 4.7(16) . . . . ?
C00P C00W C017 N00A -178.2(9) . . . . ?
C00P C00W C017 C01C -0.7(16) . . . . ?
C00Q N007 C00I C00K 2.7(13) . . . . ?
C00Q N007 C00I C00M -173.4(8) . . . . ?
C00Q N007 C00O C00R 108.9(10) . . . . ?
C00Q N007 C00O C014 -73.1(12) . . . . ?
C00Q C00H C00N C00K 2.2(12) . . . . ?
C00Q C00H C00N C00V 179.3(8) . . . . ?
C00R C00O C014 C01L 0.1(17) . . . . ?
C00R C010 C019 N00D -178.9(11) . . . . ?
C00R C010 C019 C01L -1.2(18) . . . . ?
C00S C00M C015 C00Z -2.5(15) . . . . ?
C00S C00T C011 N00C 178.8(10) . . . . ?
C00S C00T C011 C00Z -2.4(15) . . . . ?
C00V S001 C01D C01G -29.1(10) . . . . ?
C00V S001 C01D C01N 158.7(10) . . . . ?
C00V C00L C016 C00G -4.3(15) . . . . ?
C00W C017 C01C C00X 3.0(17) . . . . ?
C00X C00E C00K C00I -80.2(12) . . . . ?
C00X C00E C00K C00N 102.6(11) . . . . ?
C00X C00E C00P C00W -2.2(15) . . . . ?
C00Y N00A C013 C01B 28.0(16) . . . . ?
C00Y N00A C013 C01H -154.1(11) . . . . ?
C00Y N00A C017 C00W 54.5(14) . . . . ?
C00Y N00A C017 C01C -123.1(11) . . . . ?
C00Y C012 C01J C01W -2.4(17) . . . . ?
C00Y C01K C01T C01W 1.4(18) . . . . ?
C010 C019 C01L C014 1(2) . . . . ?
C011 N00C C01E C01U -146.5(13) . . . . ?
C011 N00C C01E C01V 30.9(19) . . . . ?
C011 N00C C01F C01I 55.9(16) . . . . ?
C011 N00C C01F C021 -127.2(13) . . . . ?
C011 C00Z C015 C00M 0.6(16) . . . . ?
C012 C00Y C01K C01T -4.3(17) . . . . ?
C012 C01J C01W C01T -0.8(18) . . . . ?
C013 N00A C00Y C012 34.9(16) . . . . ?
C013 N00A C00Y C01K -148.6(11) . . . . ?
C013 N00A C017 C00W -131.1(11) . . . . ?
C013 N00A C017 C01C 51.3(15) . . . . ?
C013 C01B C01O C01Y -1.4(18) . . . . ?
C013 C01H C01X C01Y 4(2) . . . . ?
C014 C00O C00R C010 -0.1(16) . . . . ?
C015 C00M C00S C00T 2.0(15) . . . . ?
C015 C00Z C011 N00C -179.3(10) . . . . ?
C015 C00Z C011 C00T 1.9(16) . . . . ?
C016 C00G C00H C00N 3.8(13) . . . . ?
C016 C00G C00H C00Q -172.8(9) . . . . ?
C016 C00L C00V S001 -176.4(7) . . . . ?
C016 C00L C00V C00N 11.0(13) . . . . ?
C017 N00A C00Y C012 -150.9(10) . . . . ?
C017 N00A C00Y C01K 25.5(16) . . . . ?
C017 N00A C013 C01B -145.9(10) . . . . ?
C017 N00A C013 C01H 32.0(15) . . . . ?
C019 N00D C01A C022 126.5(13) . . . . ?
C019 N00D C01A C023 -57.6(17) . . . . ?
C019 N00D C01S C02B -47(2) . . . . ?
C019 N00D C01S C02G 128.8(15) . . . . ?
C01A N00D C019 C010 -27.3(19) . . . . ?
C01A N00D C019 C01L 155.0(13) . . . . ?
C01A N00D C01S C02B 136.3(16) . . . . ?
C01A N00D C01S C02G -47.4(19) . . . . ?
C01A C022 C024 C026 1(2) . . . . ?
C01A C023 C02A C026 2(2) . . . . ?
C01B C013 C01H C01X -3.3(17) . . . . ?
C01B C01O C01Y C01X 2(2) . . . . ?
C01D S001 C00V C00L 23.6(8) . . . . ?
C01D S001 C00V C00N -164.1(8) . . . . ?
C01D C01G C01Q C020 0.8(17) . . . . ?
C01D C01N C028 C020 -6(2) . . . . ?
C01E N00C C011 C00T -143.2(12) . . . . ?
C01E N00C C011 C00Z 38.0(17) . . . . ?
C01E N00C C01F C01I -125.7(13) . . . . ?
C01E N00C C01F C021 51.2(17) . . . . ?
C01E C01U C02D C02F 2(3) . . . . ?
C01E C01V C029 C02F -4(3) . . . . ?
C01F N00C C011 C00T 35.1(16) . . . . ?
C01F N00C C011 C00Z -143.7(11) . . . . ?
C01F N00C C01E C01U 35.2(19) . . . . ?
C01F N00C C01E C01V -147.4(13) . . . . ?
C01F C01I C025 C027 -4(2) . . . . ?
C01F C021 C02C C027 -1(2) . . . . ?
C01G N009 C00L C00V -39.3(14) . . . . ?
C01G N009 C00L C016 142.5(10) . . . . ?
C01G C01D C01N C028 4(2) . . . . ?
C01G C01Q C020 C028 -3(2) . . . . ?
C01H C013 C01B C01O 2.2(16) . . . . ?
C01H C01X C01Y C01O -3(2) . . . . ?
C01I C01F C021 C02C 0(2) . . . . ?
C01I C025 C027 C02C 3(2) . . . . ?
C01K C00Y C012 C01J 4.8(15) . . . . ?
C01K C01T C01W C01J 1.4(17) . . . . ?
O01M S002 C02E F00J -61.0(15) . . . . ?
O01M S002 C02E F00U 60(2) . . . . ?
O01M S002 C02E F018 -174.2(15) . . . . ?
C01N C01D C01G N009 176.6(11) . . . . ?
C01N C01D C01G C01Q -1.3(16) . . . . ?
C01P O006 C00G C00H -172.8(8) . . . . ?
C01P O006 C00G C016 7.6(15) . . . . ?
C01Q C020 C028 C01N 5(2) . . . . ?
C01S N00D C019 C010 156.6(13) . . . . ?
C01S N00D C019 C01L -21(2) . . . . ?
C01S N00D C01A C022 -57.2(17) . . . . ?
C01S N00D C01A C023 118.7(14) . . . . ?
C01S C02B C02I C02K 2(3) . . . . ?
C01S C02G C02J C02K 0(4) . . . . ?
C01U C01E C01V C029 1(2) . . . . ?
C01U C02D C02F C029 -6(3) . . . . ?
C01V C01E C01U C02D 0(2) . . . . ?
C01V C029 C02F C02D 7(3) . . . . ?
C01Z N009 C00L C00V 155.0(10) . . . . ?
C01Z N009 C00L C016 -23.2(14) . . . . ?
C01Z N009 C01G C01D -160.6(11) . . . . ?
C01Z N009 C01G C01Q 17.2(15) . . . . ?
C021 C01F C01I C025 2(2) . . . . ?
C022 C01A C023 C02A -2.1(19) . . . . ?
C022 C024 C026 C02A -1(2) . . . . ?
C023 C01A C022 C024 1.0(18) . . . . ?
C024 C026 C02A C023 0(2) . . . . ?
C025 C027 C02C C021 -1(2) . . . . ?
C02B C01S C02G C02J -1(3) . . . . ?
C02B C02I C02K C02J -3(4) . . . . ?
C02G C01S C02B C02I 0(3) . . . . ?
C02G C02J C02K C02I 2(5) . . . . ?
