#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:47:48 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305323 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/64/1576444.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_1576444
loop_
_publ_author_name
'Kurokawa, Kazuma'
'Kohyama, Aki'
'Kuroda, Yusuke'
'Tao-Kakuyama, Keisuke'
'Takikawa, Hiroshi'
'Takasu, Kiyosei'
_publ_section_title
;
 Self-induced charge transfer activation enables metal-free C-H coupling
 of polycyclic aromatic hydrocarbons under photo irradiation.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4942
_journal_page_last               4947
_journal_paper_doi               10.1039/d5sc09144f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '0.75(C H Cl3), 0.5(C60 H50 O4)'
_chemical_formula_sum            'C30.75 H25.75 Cl2.25 O2'
_chemical_formula_weight         507.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-10-27 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.8054(5)
_cell_length_b                   23.0253(5)
_cell_length_c                   25.2516(6)
_cell_measurement_reflns_used    23153
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.7740
_cell_measurement_theta_min      2.6190
_cell_volume                     11082.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -38.00   0.50    3.98    --    5.00  60.00  30.00   92
  2  ω    -84.00 -26.00   0.50    3.98    --    5.00  50.00  60.00  116
  3  ω    -84.00 -38.00   0.50    3.98    --    5.00  60.00 150.00   92
  4  ω    -84.00 -38.00   0.50    3.98    --    5.00  60.00   0.00   92
  5  ω    -84.00 -38.00   0.50    3.98    --    5.00  60.00  60.00   92
  6  ω     14.00  43.00   0.50    3.98    --  -46.80  46.00   3.34   58
  7  ω   -187.00 -38.00   0.50   15.91    --  -97.40  60.00 172.51  298
  8  ω   -187.00  -8.00   0.50   15.91    --  -97.40  14.00 161.11  358
  9  ω   -187.00 -29.00   0.50   15.91    --  -97.40  52.00 179.99  316
 10  ω   -187.00  -8.00   0.50   15.91    --  -97.40   0.00 120.00  358
 11  ω   -187.00 -38.00   0.50   15.91    --  -97.40  60.00 100.33  298
 12  ω   -187.00 -91.00   0.50   15.91    --  -97.40  60.00 107.48  192
 13  ω   -180.00-117.00   0.50   15.91    --  -97.40  47.00  91.19  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254566000
_diffrn_orient_matrix_UB_12      0.0000774000
_diffrn_orient_matrix_UB_13      0.0632436000
_diffrn_orient_matrix_UB_21      -0.0739968000
_diffrn_orient_matrix_UB_22      -0.0178136000
_diffrn_orient_matrix_UB_23      0.0027062000
_diffrn_orient_matrix_UB_31      0.0204982000
_diffrn_orient_matrix_UB_32      -0.0645585000
_diffrn_orient_matrix_UB_33      -0.0006036000
_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  0.0693
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84896
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.813
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       needle
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         21400
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1631P)²+5.1932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2739
_refine_ls_wR_factor_ref         0.2934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14230
_reflns_number_total             21400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc09144f2.cif
_cod_data_source_block           221214kk2_auto
_cod_depositor_comments
'Adding full bibliography for 1576439--1576445.cif.'
_cod_database_code               1576444
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 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.
;
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Rigid bond restraints
 C03Y, C03Z, C040, C044, C045
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C03Y \\sim C03Z \\sim C040 \\sim C045: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C03Y, C040, C045, C046
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C03H(H10), C03V(H11), C03W(H12)
5.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C01G(H01G), C01H(H01H), C01L(H01L), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C029(H029), C02B(H02B),
 C02C(H02C), C02F(H02F), C02G(H02G), C02H(H02H), C02J(H02J), C02L(H02L),
 C02N(H02N), C02O(H02O), C02Q(H02Q), C02R(H02R), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C034(H034), C035(H035), C037(H037), C03A(H1), C03B(H03G), C03C(H2), C03G(H4),
 C03I(H5), C03K(H6)
5.c Idealised Me refined as rotating group:
 C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C036(H03,H,HA), C03D(H3,HB,HC),
 C03E(H03H,H03I,H03J), C03J(H03K,H03L,H03M), C03N(H03N,H03O,H03P), C03O(H03Q,
 H03R,H03S), C03P(H03T,H03U,H03V), C03R(H7,HD,HE), C03S(H8,HF,HG), C03T(H03W,
 H03X,H03Y), C03U(H03Z,HH,HI), C03Z(H9,HJ,HK), C040(H04A,H04B,H04C), C043(H04D,
 H04E,H04F), C044(H04G,H04H,H04I), C045(H04J,H04K,H04L), C046(H04M,H04N,H04O),
 C047(H04P,H04Q,H04R)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.434
_oxdiff_exptl_absorpt_empirical_full_min 0.382
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl16 Cl 0.63805(6) 0.68494(6) 0.46116(6) 0.0824(4) Uani 1 1 d . . . . .
Cl17 Cl 0.64436(7) 0.78276(6) 0.39225(6) 0.0813(4) Uani 1 1 d . . . . .
Cl8 Cl 0.85208(7) 0.79991(6) 0.07800(6) 0.0815(4) Uani 1 1 d . . . . .
Cl6 Cl 0.98654(7) 0.74498(7) 0.08276(7) 0.0905(4) Uani 1 1 d . . . . .
Cl15 Cl 0.50938(7) 0.73166(7) 0.38897(7) 0.0967(4) Uani 1 1 d . . . . .
Cl7 Cl 0.85829(8) 0.70131(8) 0.00892(7) 0.1013(5) Uani 1 1 d . . . . .
Cl Cl 1.02334(8) 0.58118(7) 0.36481(7) 0.0930(4) Uani 1 1 d . . . . .
Cl1 Cl 0.97081(9) 0.49505(8) 0.42613(7) 0.1048(5) Uani 1 1 d . . . . .
Cl2 Cl 1.05857(10) 0.46065(9) 0.35821(11) 0.1375(8) Uani 1 1 d . . . . .
O00E O 0.83903(13) 0.55062(12) 0.31814(10) 0.0524(6) Uani 1 1 d . . . . .
O00H O 0.51386(15) 0.37080(14) 0.32566(12) 0.0641(8) Uani 1 1 d . . . . .
O00I O 0.98508(15) 0.37296(14) 0.18629(12) 0.0635(7) Uani 1 1 d . . . . .
O00J O 0.69768(14) 0.20558(14) 0.32095(12) 0.0629(7) Uani 1 1 d . . . . .
O00K O 0.81173(14) 0.20024(14) 0.21605(12) 0.0632(7) Uani 1 1 d . . . . .
O00L O 0.65973(16) 0.55308(15) 0.19103(11) 0.0678(8) Uani 1 1 d . . . . .
O00M O 0.89809(15) 0.39011(15) 0.47595(12) 0.0685(8) Uani 1 1 d . . . . .
O00N O 0.59955(18) 0.36357(16) 0.04249(12) 0.0770(9) Uani 1 1 d . . . . .
C00O C 0.70454(19) 0.50099(17) 0.38173(14) 0.0464(8) Uani 1 1 d . . . . .
C00P C 0.88581(19) 0.29932(18) 0.35594(16) 0.0514(9) Uani 1 1 d . . . . .
C00Q C 0.77825(19) 0.52340(17) 0.32284(15) 0.0481(8) Uani 1 1 d . . . . .
C00R C 0.67292(19) 0.49505(18) 0.42751(15) 0.0491(8) Uani 1 1 d . . . . .
C00S C 0.66406(19) 0.46617(17) 0.33841(15) 0.0486(8) Uani 1 1 d . . . . .
C00T C 0.93526(19) 0.26528(17) 0.33818(15) 0.0490(8) Uani 1 1 d . . . . .
C00U C 0.76252(19) 0.52858(17) 0.37367(14) 0.0479(8) Uani 1 1 d . . . . .
H00U H 0.791858 0.551075 0.402377 0.057 Uiso 1 1 calc R U . . .
C00V C 0.6895(2) 0.28991(18) 0.19821(16) 0.0524(9) Uani 1 1 d . . . . .
C00W C 1.00217(19) 0.27240(18) 0.37980(16) 0.0509(9) Uani 1 1 d . . . . .
C00X C 0.8249(2) 0.49190(19) 0.07985(14) 0.0525(9) Uani 1 1 d . . . . .
C00Y C 0.6189(2) 0.28301(18) 0.16950(16) 0.0528(9) Uani 1 1 d . . . . .
C00Z C 0.6920(2) 0.52252(18) 0.48062(16) 0.0520(9) Uani 1 1 d . . . . .
C010 C 0.67893(19) 0.46136(17) 0.28799(15) 0.0486(8) Uani 1 1 d . . . . .
C011 C 0.7902(2) 0.49727(18) 0.12422(14) 0.0506(9) Uani 1 1 d . . . . .
C012 C 0.6099(2) 0.43718(18) 0.35440(16) 0.0520(9) Uani 1 1 d . . . . .
C013 C 0.8284(2) 0.46144(17) 0.16771(15) 0.0501(9) Uani 1 1 d . . . . .
C014 C 0.5712(2) 0.25068(18) 0.19152(17) 0.0534(9) Uani 1 1 d . . . . .
C015 C 0.6171(2) 0.45586(18) 0.41225(15) 0.0511(9) Uani 1 1 d . . . . .
C016 C 0.81453(19) 0.30034(17) 0.32781(15) 0.0484(8) Uani 1 1 d . . . . .
C017 C 0.79080(19) 0.26593(18) 0.27995(16) 0.0521(9) Uani 1 1 d . . . . .
C018 C 0.8792(2) 0.45209(19) 0.09578(15) 0.0533(9) Uani 1 1 d . . . . .
C019 C 0.7375(2) 0.49195(17) 0.27941(15) 0.0486(8) Uani 1 1 d . . . . .
C01A C 0.71479(19) 0.26317(18) 0.24967(15) 0.0495(8) Uani 1 1 d . . . . .
C01B C 0.56714(19) 0.40080(18) 0.31433(16) 0.0521(9) Uani 1 1 d . . . . .
C01C C 0.8126(2) 0.45820(17) 0.21844(15) 0.0490(8) Uani 1 1 d . . . . .
C01E C 0.9194(2) 0.4362(2) 0.05796(16) 0.0555(9) Uani 1 1 d . . . . .
C01F C 0.8837(2) 0.43299(18) 0.15348(15) 0.0523(9) Uani 1 1 d . . . . .
C01G C 0.8576(2) 0.42275(18) 0.25880(16) 0.0514(9) Uani 1 1 d . . . . .
H01G H 0.849752 0.418773 0.294103 0.062 Uiso 1 1 calc R U . . .
C01H C 0.91102(19) 0.23257(18) 0.29086(16) 0.0520(9) Uani 1 1 d . . . . .
H01H H 0.942984 0.209889 0.277537 0.062 Uiso 1 1 calc R U . . .
C01J C 0.5778(2) 0.4412(2) 0.45099(17) 0.0567(10) Uani 1 1 d . . . . .
C01K C 0.9280(2) 0.3999(2) 0.19515(16) 0.0548(9) Uani 1 1 d . . . . .
C01L C 0.6343(2) 0.42389(19) 0.24841(16) 0.0537(9) Uani 1 1 d . . . . .
H01L H 0.641302 0.419433 0.212876 0.064 Uiso 1 1 calc R U . . .
C01M C 1.0823(2) 0.2158(2) 0.33738(18) 0.0587(10) Uani 1 1 d . . . . .
C01N C 1.1233(2) 0.25120(18) 0.43054(17) 0.0543(9) Uani 1 1 d . . . . .
C01O C 0.6688(2) 0.23102(18) 0.27144(16) 0.0520(9) Uani 1 1 d . . . . .
C01P C 0.7445(2) 0.56535(19) 0.49559(15) 0.0546(9) Uani 1 1 d . . . . .
H01P H 0.769229 0.576373 0.469761 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.5968(2) 0.22547(18) 0.24283(17) 0.0530(9) Uani 1 1 d . . . . .
H01Q H 0.566136 0.204423 0.258906 0.064 Uiso 1 1 calc R U . . .
C01R C 0.5816(2) 0.39460(19) 0.26214(16) 0.0534(9) Uani 1 1 d . . . . .
H01R H 0.553246 0.368939 0.235856 0.064 Uiso 1 1 calc R U . . .
C01S C 0.7333(2) 0.52743(19) 0.13119(15) 0.0547(9) Uani 1 1 d . . . . .
H01S H 0.705976 0.551065 0.102442 0.066 Uiso 1 1 calc R U . . .
C01T C 0.7719(2) 0.33619(18) 0.35078(16) 0.0519(9) Uani 1 1 d . . . . .
H01T H 0.723150 0.339669 0.333123 0.062 Uiso 1 1 calc R U . . .
C01U C 1.1656(2) 0.28758(19) 0.52755(18) 0.0582(10) Uani 1 1 d . . . . .
H01U H 1.207889 0.266556 0.531348 0.070 Uiso 1 1 calc R U . . .
C01V C 0.91760(19) 0.32730(18) 0.40652(15) 0.0507(9) Uani 1 1 d . . . . .
C01W C 0.7553(2) 0.49041(18) 0.22565(15) 0.0515(9) Uani 1 1 d . . . . .
C01X C 1.0492(2) 0.31507(17) 0.47184(16) 0.0519(9) Uani 1 1 d . . . . .
C01Y C 0.8737(2) 0.36070(19) 0.42811(16) 0.0553(9) Uani 1 1 d . . . . .
C01Z C 0.7161(2) 0.52269(19) 0.18192(16) 0.0558(9) Uani 1 1 d . . . . .
C020 C 0.5864(2) 0.30379(18) 0.11626(17) 0.0563(10) Uani 1 1 d . . . . .
C021 C 0.5042(2) 0.25228(19) 0.14948(17) 0.0563(10) Uani 1 1 d . . . . .
C022 C 0.99305(19) 0.30805(17) 0.42197(16) 0.0502(9) Uani 1 1 d . . . . .
C023 C 0.6544(2) 0.5083(2) 0.51908(16) 0.0573(10) Uani 1 1 d . . . . .
C025 C 0.9051(2) 0.4640(2) 0.00634(17) 0.0598(10) Uani 1 1 d . . . . .
C026 C 1.1130(2) 0.28437(18) 0.47668(16) 0.0520(9) Uani 1 1 d . . . . .
C027 C 0.5977(2) 0.4658(2) 0.50455(17) 0.0589(10) Uani 1 1 d . . . . .
C028 C 0.8393(2) 0.23269(18) 0.26233(16) 0.0531(9) Uani 1 1 d . . . . .
C029 C 0.9123(2) 0.39424(19) 0.24700(16) 0.0541(9) Uani 1 1 d . . . . .
H029 H 0.940984 0.369753 0.274268 0.065 Uiso 1 1 calc R U . . .
C02A C 0.8097(2) 0.5216(2) 0.02776(16) 0.0586(10) Uani 1 1 d . . . . .
C02B C 0.8007(2) 0.36568(19) 0.39817(16) 0.0544(9) Uani 1 1 d . . . . .
H02B H 0.771442 0.390642 0.412201 0.065 Uiso 1 1 calc R U . . .
C02C C 0.7293(2) 0.32483(19) 0.17082(16) 0.0572(10) Uani 1 1 d . . . . .
H02C H 0.777641 0.331550 0.187869 0.069 Uiso 1 1 calc R U . . .
C02D C 0.4368(2) 0.2279(2) 0.15076(19) 0.0618(11) Uani 1 1 d . . . . .
C02E C 0.5125(2) 0.28143(19) 0.10315(17) 0.0587(10) Uani 1 1 d . . . . .
C02F C 0.7614(2) 0.5920(2) 0.54680(17) 0.0602(10) Uani 1 1 d . . . . .
H02F H 0.797286 0.620534 0.555569 0.072 Uiso 1 1 calc R U . . .
C02G C 0.9714(2) 0.3925(2) 0.06955(18) 0.0632(11) Uani 1 1 d . . . . .
H02G H 0.981140 0.372648 0.103782 0.076 Uiso 1 1 calc R U . . .
C02H C 0.6993(2) 0.3483(2) 0.12139(17) 0.0607(10) Uani 1 1 d . . . . .
H02H H 0.726676 0.372556 0.104896 0.073 Uiso 1 1 calc R U . . .
C02I C 0.7257(2) 0.5769(2) 0.58549(17) 0.0632(11) Uani 1 1 d . . . . .
C02J C 0.9451(2) 0.4487(2) -0.02983(17) 0.0655(11) Uani 1 1 d . . . . .
H02J H 0.936700 0.468314 -0.064132 0.079 Uiso 1 1 calc R U . . .
C02K C 0.8495(2) 0.5083(2) -0.00927(16) 0.0585(10) Uani 1 1 d . . . . .
C02L C 0.9951(2) 0.4072(2) -0.01748(18) 0.0668(12) Uani 1 1 d . . . . .
H02L H 1.021356 0.397853 -0.042726 0.080 Uiso 1 1 calc R U . . .
C02M C 0.6268(2) 0.3377(2) 0.09242(17) 0.0618(11) Uani 1 1 d . . . . .
C02N C 0.4836(2) 0.3891(2) 0.4759(2) 0.0704(12) Uani 1 1 d . . . . .
H02N H 0.444682 0.363326 0.466037 0.084 Uiso 1 1 calc R U . . .
C02O C 1.0436(2) 0.3491(2) 0.51736(18) 0.0649(11) Uani 1 1 d . . . . .
H02O H 1.002315 0.371331 0.514608 0.078 Uiso 1 1 calc R U . . .
C02P C 0.3902(2) 0.2580(2) 0.0532(2) 0.0713(13) Uani 1 1 d . . . . .
C02Q C 0.7576(3) 0.5654(2) 0.01194(16) 0.0679(12) Uani 1 1 d . . . . .
H02Q H 0.731347 0.576403 0.036728 0.081 Uiso 1 1 calc R U . . .
C02R C 1.1585(2) 0.3188(2) 0.57053(18) 0.0621(10) Uani 1 1 d . . . . .
H02R H 1.194708 0.319511 0.604077 0.075 Uiso 1 1 calc R U . . .
C02S C 0.4555(2) 0.2838(2) 0.05317(19) 0.0670(12) Uani 1 1 d . . . . .
C02T C 1.0078(2) 0.3781(2) 0.03287(19) 0.0686(12) Uani 1 1 d . . . . .
H02T H 1.042090 0.348171 0.041520 0.082 Uiso 1 1 calc R U . . .
C02U C 0.5201(2) 0.4022(2) 0.4383(2) 0.0702(12) Uani 1 1 d . . . . .
H02U H 0.506347 0.384689 0.402950 0.084 Uiso 1 1 calc R U . . .
C02V C 0.5578(2) 0.4520(2) 0.54126(19) 0.0707(13) Uani 1 1 d . . . . .
H02V H 0.569143 0.470146 0.576360 0.085 Uiso 1 1 calc R U . . .
C02W C 0.5032(3) 0.4134(2) 0.5281(2) 0.0750(14) Uani 1 1 d . . . . .
H02W H 0.479067 0.403251 0.554575 0.090 Uiso 1 1 calc R U . . .
C02X C 0.8336(3) 0.5368(2) -0.06027(17) 0.0673(12) Uani 1 1 d . . . . .
H02X H 0.860443 0.527562 -0.085113 0.081 Uiso 1 1 calc R U . . .
C02Y C 0.6737(2) 0.5358(2) 0.57073(18) 0.0664(12) Uani 1 1 d . . . . .
H02Y H 0.649366 0.525365 0.596949 0.080 Uiso 1 1 calc R U . . .
C02Z C 0.4244(2) 0.2044(2) 0.1980(2) 0.0705(12) Uani 1 1 d . . . . .
H02Z H 0.461801 0.202501 0.230754 0.085 Uiso 1 1 calc R U . . .
C030 C 1.0965(2) 0.3505(2) 0.56492(18) 0.0665(11) Uani 1 1 d . . . . .
H030 H 1.091258 0.373357 0.594876 0.080 Uiso 1 1 calc R U . . .
C031 C 0.4709(2) 0.3334(2) 0.2847(2) 0.0736(13) Uani 1 1 d . . . . .
H03A H 0.448249 0.356155 0.251860 0.110 Uiso 1 1 calc R U . . .
H03B H 0.434874 0.315268 0.299256 0.110 Uiso 1 1 calc R U . . .
H03C H 0.500134 0.303105 0.274860 0.110 Uiso 1 1 calc R U . . .
C032 C 0.8272(2) 0.6049(2) 0.29174(18) 0.0645(11) Uani 1 1 d . . . . .
H03D H 0.800716 0.599501 0.253209 0.097 Uiso 1 1 calc R U . . .
H03E H 0.872354 0.623343 0.293368 0.097 Uiso 1 1 calc R U . . .
H03F H 0.800439 0.629683 0.310238 0.097 Uiso 1 1 calc R U . . .
C033 C 0.3806(2) 0.2309(2) 0.1018(2) 0.0714(13) Uani 1 1 d . . . . .
C034 C 1.1885(2) 0.2237(2) 0.4326(2) 0.0657(11) Uani 1 1 d . . . . .
H034 H 1.225533 0.226576 0.465540 0.079 Uiso 1 1 calc R U . . .
C035 C 1.1454(3) 0.1902(2) 0.3412(2) 0.0731(13) Uani 1 1 d . . . . .
H035 H 1.152552 0.169780 0.310533 0.088 Uiso 1 1 calc R U . . .
C036 C 0.8563(2) 0.1597(2) 0.19965(19) 0.0666(11) Uani 1 1 d . . . . .
H03 H 0.830604 0.141013 0.165209 0.100 Uiso 1 1 calc R U . . .
H H 0.871703 0.130190 0.228341 0.100 Uiso 1 1 calc R U . . .
HA H 0.897314 0.180033 0.194084 0.100 Uiso 1 1 calc R U . . .
C037 C 0.3441(3) 0.2854(3) -0.0434(2) 0.0830(16) Uani 1 1 d . . . . .
H037 H 0.305734 0.287555 -0.075561 0.100 Uiso 1 1 calc R U . . .
C038 C 1.1999(3) 0.1937(2) 0.3896(2) 0.0759(14) Uani 1 1 d . . . . .
C039 C 0.7812(3) 0.5772(3) -0.07605(17) 0.0751(13) Uani 1 1 d . . . . .
C03A C 0.4635(3) 0.3065(2) 0.0032(2) 0.0720(13) Uani 1 1 d . . . . .
H1 H 0.507791 0.321529 0.002293 0.086 Uiso 1 1 calc R U . . .
C03B C 0.7444(3) 0.5922(3) -0.03819(18) 0.0773(14) Uani 1 1 d . . . . .
H03G H 0.709448 0.621532 -0.047397 0.093 Uiso 1 1 calc R U . . .
C03C C 0.3352(3) 0.2608(3) 0.0034(2) 0.0828(16) Uani 1 1 d . . . . .
H2 H 0.290635 0.245011 0.002722 0.099 Uiso 1 1 calc R U . . .
C03D C 0.6544(3) 0.1706(3) 0.3444(2) 0.0751(13) Uani 1 1 d . . . . .
H3 H 0.636017 0.137919 0.319822 0.113 Uiso 1 1 calc R U . . .
HB H 0.615209 0.193899 0.349508 0.113 Uiso 1 1 calc R U . . .
HC H 0.681929 0.155731 0.380119 0.113 Uiso 1 1 calc R U . . .
C03E C 1.0291(3) 0.3397(3) 0.2294(2) 0.0808(15) Uani 1 1 d . . . . .
H03H H 1.069186 0.325044 0.217641 0.121 Uiso 1 1 calc R U . . .
H03I H 1.002503 0.306973 0.238238 0.121 Uiso 1 1 calc R U . . .
H03J H 1.046028 0.364231 0.262043 0.121 Uiso 1 1 calc R U . . .
C03F C 0.7437(3) 0.6043(3) 0.64316(19) 0.0773(14) Uani 1 1 d . . . . .
C03G C 0.3152(3) 0.2078(3) 0.1037(3) 0.0877(17) Uani 1 1 d . . . . .
H4 H 0.277561 0.208921 0.071060 0.105 Uiso 1 1 calc R U . . .
C03H C 0.5941(2) 0.7476(2) 0.4302(2) 0.0752(13) Uani 1 1 d . . . . .
H10 H 0.589540 0.774447 0.460163 0.090 Uiso 1 1 calc R U . . .
C03I C 0.4090(3) 0.3074(3) -0.0441(2) 0.0843(16) Uani 1 1 d . . . . .
H5 H 0.415819 0.322926 -0.077063 0.101 Uiso 1 1 calc R U . . .
C03J C 0.8014(3) 0.6478(3) 0.6517(2) 0.0825(15) Uani 1 1 d . . . . .
H03K H 0.843010 0.629420 0.645171 0.124 Uiso 1 1 calc R U . . .
H03L H 0.812613 0.662336 0.689578 0.124 Uiso 1 1 calc R U . . .
H03M H 0.786425 0.680175 0.626023 0.124 Uiso 1 1 calc R U . . .
C03K C 0.3594(3) 0.1840(2) 0.1983(3) 0.0806(14) Uani 1 1 d . . . . .
H6 H 0.352041 0.169604 0.231569 0.097 Uiso 1 1 calc R U . . .
C03L C 0.7629(3) 0.6027(3) -0.13471(18) 0.0881(17) Uani 1 1 d . . . . .
C03N C 0.6301(3) 0.5982(3) 0.1538(2) 0.0849(16) Uani 1 1 d . . . . .
H03N H 0.609191 0.581668 0.117225 0.127 Uiso 1 1 calc R U . . .
H03O H 0.666912 0.625901 0.151692 0.127 Uiso 1 1 calc R U . . .
H03P H 0.593880 0.618235 0.166604 0.127 Uiso 1 1 calc R U . . .
C03O C 0.6799(3) 0.6281(3) 0.6555(2) 0.0940(19) Uani 1 1 d . . . . .
H03Q H 0.659706 0.658658 0.628867 0.141 Uiso 1 1 calc R U . . .
H03R H 0.692457 0.644349 0.692723 0.141 Uiso 1 1 calc R U . . .
H03S H 0.645465 0.596929 0.652901 0.141 Uiso 1 1 calc R U . . .
C03P C 0.8269(3) 0.6248(3) -0.1492(2) 0.0865(16) Uani 1 1 d . . . . .
H03T H 0.847220 0.657063 -0.124794 0.130 Uiso 1 1 calc R U . . .
H03U H 0.813754 0.638309 -0.187475 0.130 Uiso 1 1 calc R U . . .
H03V H 0.861390 0.593437 -0.144931 0.130 Uiso 1 1 calc R U . . .
C03Q C 0.3030(3) 0.1840(3) 0.1496(3) 0.0973(19) Uani 1 1 d . . . . .
C03R C 0.6444(3) 0.3947(3) 0.0161(2) 0.0872(16) Uani 1 1 d . . . . .
H7 H 0.617611 0.405800 -0.021096 0.131 Uiso 1 1 calc R U . . .
HD H 0.683739 0.369770 0.014105 0.131 Uiso 1 1 calc R U . . .
HE H 0.662386 0.429617 0.037460 0.131 Uiso 1 1 calc R U . . .
C03S C 0.8501(3) 0.4226(3) 0.4980(2) 0.102(2) Uani 1 1 d . . . . .
H8 H 0.826444 0.451895 0.471224 0.152 Uiso 1 1 calc R U . . .
HF H 0.875966 0.441825 0.532123 0.152 Uiso 1 1 calc R U . . .
HG H 0.815126 0.396229 0.505786 0.152 Uiso 1 1 calc R U . . .
C03T C 0.7734(3) 0.5542(3) 0.6866(2) 0.0892(16) Uani 1 1 d . . . . .
H03W H 0.735339 0.527338 0.687681 0.134 Uiso 1 1 calc R U . . .
H03X H 0.792611 0.571280 0.723166 0.134 Uiso 1 1 calc R U . . .
H03Y H 0.810446 0.532973 0.675828 0.134 Uiso 1 1 calc R U . . .
C03U C 0.7308(3) 0.5532(3) -0.1750(2) 0.100(2) Uani 1 1 d . . . . .
H03Z H 0.767122 0.524421 -0.175454 0.150 Uiso 1 1 calc R U . . .
HH H 0.711978 0.569161 -0.212096 0.150 Uiso 1 1 calc R U . . .
HI H 0.692888 0.534535 -0.163136 0.150 Uiso 1 1 calc R U . . .
C03V C 0.9025(3) 0.7637(3) 0.0398(2) 0.0941(18) Uani 1 1 d . . . . .
H11 H 0.908758 0.790384 0.010202 0.113 Uiso 1 1 calc R U . . .
C03W C 0.9941(3) 0.5090(3) 0.3657(3) 0.0919(17) Uani 1 1 d . . . . .
H12 H 0.951631 0.503569 0.333975 0.110 Uiso 1 1 calc R U . . .
C03Y C 1.2712(3) 0.1660(4) 0.3925(3) 0.116(2) Uani 1 1 d . U . . .
C03Z C 1.3246(3) 0.1745(3) 0.4478(3) 0.113(2) Uani 1 1 d . U . . .
H9 H 1.337692 0.215588 0.452617 0.169 Uiso 1 1 calc R U . . .
HJ H 1.366390 0.151095 0.449306 0.169 Uiso 1 1 calc R U . . .
HK H 1.304105 0.162301 0.477286 0.169 Uiso 1 1 calc R U . . .
C040 C 0.7079(4) 0.6512(4) -0.1419(2) 0.127(3) Uani 1 1 d . . . . .
H04A H 0.663903 0.634916 -0.137603 0.190 Uiso 1 1 calc R U . . .
H04B H 0.699630 0.668245 -0.178629 0.190 Uiso 1 1 calc R U . . .
H04C H 0.724915 0.681220 -0.113977 0.190 Uiso 1 1 calc R U . . .
C042 C 0.2296(4) 0.1635(5) 0.1504(3) 0.130(3) Uani 1 1 d . . . . .
C043 C 0.2015(4) 0.2018(5) 0.1902(4) 0.144(4) Uani 1 1 d . . . . .
H04D H 0.237424 0.204960 0.225508 0.216 Uiso 1 1 calc R U . . .
H04E H 0.159170 0.183986 0.196120 0.216 Uiso 1 1 calc R U . . .
H04F H 0.190208 0.240529 0.174285 0.216 Uiso 1 1 calc R U . . .
C044 C 0.2347(4) 0.1033(5) 0.1679(6) 0.182(5) Uani 1 1 d . . . . .
H04G H 0.255235 0.080227 0.143554 0.273 Uiso 1 1 calc R U . . .
H04H H 0.187838 0.088433 0.166240 0.273 Uiso 1 1 calc R U . . .
H04I H 0.264616 0.100553 0.205742 0.273 Uiso 1 1 calc R U . . .
C045 C 1.2591(4) 0.1006(4) 0.3851(4) 0.169(4) Uani 1 1 d . U . . .
H04J H 1.243510 0.085123 0.415930 0.253 Uiso 1 1 calc R U . . .
H04K H 1.303010 0.081551 0.384013 0.253 Uiso 1 1 calc R U . . .
H04L H 1.223147 0.093146 0.350545 0.253 Uiso 1 1 calc R U . . .
C046 C 1.3002(4) 0.1922(5) 0.3473(4) 0.164(4) Uani 1 1 d . . . . .
H04M H 1.266838 0.185443 0.311312 0.245 Uiso 1 1 calc R U . . .
H04N H 1.345178 0.173978 0.348263 0.245 Uiso 1 1 calc R U . . .
H04O H 1.306975 0.234117 0.353461 0.245 Uiso 1 1 calc R U . . .
C047 C 0.1745(4) 0.1705(5) 0.0933(4) 0.158(4) Uani 1 1 d . . . . .
H04P H 0.171526 0.211512 0.082391 0.238 Uiso 1 1 calc R U . . .
H04Q H 0.128503 0.157286 0.095962 0.238 Uiso 1 1 calc R U . . .
H04R H 0.188865 0.147275 0.065729 0.238 Uiso 1 1 calc R U . . .
C1 C 1.0682(2) 0.24620(18) 0.38187(17) 0.0551(9) Uani 1 1 d . . . . .
H01M H 1.046(2) 0.211(2) 0.302(2) 0.070(13) Uiso 1 1 d . . . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00Q O00E C032 113.9(3) . . ?
C01B O00H C031 119.8(3) . . ?
C01K O00I C03E 119.0(3) . . ?
C01O O00J C03D 118.5(3) . . ?
C028 O00K C036 118.2(3) . . ?
C01Z O00L C03N 117.7(3) . . ?
C01Y O00M C03S 119.6(3) . . ?
C02M O00N C03R 120.4(4) . . ?
C00S C00O C00R 106.5(3) . . ?
C00U C00O C00R 135.6(3) . . ?
C00U C00O C00S 117.9(3) . . ?
C016 C00P C00T 122.5(4) . . ?
C016 C00P C01V 126.2(4) . . ?
C01V C00P C00T 111.1(3) . . ?
O00E C00Q C00U 116.8(3) . . ?
C019 C00Q O00E 120.2(3) . . ?
C019 C00Q C00U 123.0(4) . . ?
C00Z C00R C00O 129.5(3) . . ?
C015 C00R C00O 108.6(3) . . ?
C015 C00R C00Z 121.9(3) . . ?
C010 C00S C00O 122.5(4) . . ?
C010 C00S C012 126.3(4) . . ?
C012 C00S C00O 111.2(3) . . ?
C00P C00T C00W 106.3(3) . . ?
C01H C00T C00P 117.8(3) . . ?
C01H C00T C00W 135.8(4) . . ?
C00O C00U C00Q 119.8(3) . . ?
C00O C00U H00U 120.1 . . ?
C00Q C00U H00U 120.1 . . ?
C00Y C00V C01A 119.1(4) . . ?
C00Y C00V C02C 114.7(4) . . ?
C01A C00V C02C 126.2(4) . . ?
C022 C00W C00T 109.6(3) . . ?
C022 C00W C1 121.9(4) . . ?
C1 C00W C00T 128.5(4) . . ?
C018 C00X C011 108.7(3) . . ?
C018 C00X C02A 122.1(4) . . ?
C02A C00X C011 129.2(4) . . ?
C00V C00Y C014 122.1(4) . . ?
C00V C00Y C020 126.2(4) . . ?
C020 C00Y C014 111.7(3) . . ?
C01P C00Z C00R 123.1(3) . . ?
C01P C00Z C023 117.8(4) . . ?
C023 C00Z C00R 119.1(4) . . ?
C00S C010 C019 119.0(3) . . ?
C00S C010 C01L 116.4(4) . . ?
C019 C010 C01L 124.5(3) . . ?
C013 C011 C00X 106.3(3) . . ?
C01S C011 C00X 135.1(4) . . ?
C01S C011 C013 118.6(3) . . ?
C00S C012 C015 105.4(3) . . ?
C01B C012 C00S 115.6(3) . . ?
C01B C012 C015 139.0(4) . . ?
C01C C013 C011 122.4(4) . . ?
C01C C013 C01F 126.3(4) . . ?
C01F C013 C011 111.2(3) . . ?
C00Y C014 C021 105.7(4) . . ?
C01Q C014 C00Y 118.0(4) . . ?
C01Q C014 C021 136.3(4) . . ?
C00R C015 C012 108.3(3) . . ?
C00R C015 C01J 119.7(3) . . ?
C01J C015 C012 132.0(4) . . ?
C00P C016 C017 118.7(4) . . ?
C00P C016 C01T 115.8(4) . . ?
C01T C016 C017 125.5(3) . . ?
C016 C017 C01A 121.1(3) . . ?
C028 C017 C016 118.9(3) . . ?
C028 C017 C01A 120.0(4) . . ?
C00X C018 C01E 119.9(4) . . ?
C00X C018 C01F 108.2(3) . . ?
C01E C018 C01F 131.9(4) . . ?
C00Q C019 C010 117.7(3) . . ?
C00Q C019 C01W 120.3(3) . . ?
C010 C019 C01W 122.0(3) . . ?
C00V C01A C017 120.8(4) . . ?
C01O C01A C00V 119.4(3) . . ?
C01O C01A C017 119.7(3) . . ?
O00H C01B C012 120.2(3) . . ?
O00H C01B C01R 120.4(3) . . ?
C012 C01B C01R 119.3(4) . . ?
C013 C01C C01G 115.9(4) . . ?
C013 C01C C01W 118.6(3) . . ?
C01W C01C C01G 125.6(3) . . ?
C025 C01E C018 119.2(4) . . ?
C025 C01E C02G 117.8(4) . . ?
C02G C01E C018 123.0(4) . . ?
C013 C01F C018 105.5(3) . . ?
C01K C01F C013 115.8(3) . . ?
C01K C01F C018 138.6(4) . . ?
C01C C01G H01G 120.0 . . ?
C029 C01G C01C 120.0(4) . . ?
C029 C01G H01G 120.0 . . ?
C00T C01H H01H 119.8 . . ?
C00T C01H C028 120.4(4) . . ?
C028 C01H H01H 119.8 . . ?
C027 C01J C015 119.3(4) . . ?
C02U C01J C015 123.0(4) . . ?
C02U C01J C027 117.7(4) . . ?
O00I C01K C01F 120.2(3) . . ?
O00I C01K C029 120.4(4) . . ?
C01F C01K C029 119.3(4) . . ?
C010 C01L H01L 120.3 . . ?
C01R C01L C010 119.4(4) . . ?
C01R C01L H01L 120.3 . . ?
C035 C01M C1 122.2(4) . . ?
C035 C01M H01M 116(3) . . ?
C1 C01M H01M 122(3) . . ?
C034 C01N C026 121.8(4) . . ?
C1 C01N C026 119.8(4) . . ?
C1 C01N C034 118.4(4) . . ?
O00J C01O C01A 115.7(3) . . ?
O00J C01O C01Q 123.0(4) . . ?
C01A C01O C01Q 121.3(4) . . ?
C00Z C01P H01P 118.9 . . ?
C02F C01P C00Z 122.2(4) . . ?
C02F C01P H01P 118.9 . . ?
C014 C01Q C01O 120.1(4) . . ?
C014 C01Q H01Q 119.9 . . ?
C01O C01Q H01Q 119.9 . . ?
C01B C01R H01R 118.5 . . ?
C01L C01R C01B 122.9(4) . . ?
C01L C01R H01R 118.5 . . ?
C011 C01S H01S 120.5 . . ?
C011 C01S C01Z 118.9(4) . . ?
C01Z C01S H01S 120.5 . . ?
C016 C01T H01T 120.1 . . ?
C02B C01T C016 119.9(3) . . ?
C02B C01T H01T 120.1 . . ?
C026 C01U H01U 118.4 . . ?
C02R C01U H01U 118.4 . . ?
C02R C01U C026 123.2(4) . . ?
C00P C01V C022 105.5(3) . . ?
C01Y C01V C00P 115.9(3) . . ?
C01Y C01V C022 138.6(4) . . ?
C01C C01W C019 121.9(3) . . ?
C01Z C01W C019 119.6(4) . . ?
C01Z C01W C01C 118.6(3) . . ?
C026 C01X C022 118.3(4) . . ?
C02O C01X C022 123.8(4) . . ?
C02O C01X C026 117.9(4) . . ?
O00M C01Y C01V 121.5(3) . . ?
O00M C01Y C02B 119.4(4) . . ?
C01V C01Y C02B 119.1(4) . . ?
O00L C01Z C01S 120.8(4) . . ?
C01W C01Z O00L 116.2(3) . . ?
C01W C01Z C01S 122.9(4) . . ?
C00Y C020 C02E 105.0(4) . . ?
C02M C020 C00Y 116.3(4) . . ?
C02M C020 C02E 138.6(4) . . ?
C014 C021 C02D 129.2(4) . . ?
C02E C021 C014 109.4(4) . . ?
C02E C021 C02D 121.4(4) . . ?
C00W C022 C01V 107.5(3) . . ?
C00W C022 C01X 120.2(3) . . ?
C01X C022 C01V 131.9(4) . . ?
C00Z C023 C027 119.7(4) . . ?
C02Y C023 C00Z 118.2(4) . . ?
C02Y C023 C027 122.1(4) . . ?
C01E C025 C02K 120.6(4) . . ?
C02J C025 C01E 118.6(4) . . ?
C02J C025 C02K 120.7(4) . . ?
C01U C026 C01N 121.6(4) . . ?
C01U C026 C01X 117.9(4) . . ?
C01X C026 C01N 120.5(3) . . ?
C01J C027 C023 120.2(4) . . ?
C02V C027 C01J 118.5(4) . . ?
C02V C027 C023 121.1(4) . . ?
O00K C028 C017 115.1(3) . . ?
O00K C028 C01H 123.2(4) . . ?
C017 C028 C01H 121.7(4) . . ?
C01G C029 C01K 122.5(4) . . ?
C01G C029 H029 118.7 . . ?
C01K C029 H029 118.7 . . ?
C02K C02A C00X 119.2(4) . . ?
C02K C02A C02Q 117.5(4) . . ?
C02Q C02A C00X 123.3(4) . . ?
C01T C02B C01Y 122.9(4) . . ?
C01T C02B H02B 118.6 . . ?
C01Y C02B H02B 118.6 . . ?
C00V C02C H02C 119.5 . . ?
C02H C02C C00V 120.9(4) . . ?
C02H C02C H02C 119.5 . . ?
C02Z C02D C021 123.0(4) . . ?
C02Z C02D C033 119.0(4) . . ?
C033 C02D C021 117.9(4) . . ?
C021 C02E C020 108.0(3) . . ?
C021 C02E C02S 120.5(4) . . ?
C02S C02E C020 131.4(4) . . ?
C01P C02F H02F 119.9 . . ?
C01P C02F C02I 120.2(4) . . ?
C02I C02F H02F 119.9 . . ?
C01E C02G H02G 119.2 . . ?
C02T C02G C01E 121.6(4) . . ?
C02T C02G H02G 119.2 . . ?
C02C C02H H02H 118.9 . . ?
C02C C02H C02M 122.1(4) . . ?
C02M C02H H02H 118.9 . . ?
C02F C02I C03F 121.9(4) . . ?
C02Y C02I C02F 117.8(4) . . ?
C02Y C02I C03F 120.3(4) . . ?
C025 C02J H02J 118.8 . . ?
C02L C02J C025 122.3(4) . . ?
C02L C02J H02J 118.8 . . ?
C02A C02K C025 119.0(4) . . ?
C02X C02K C025 122.3(4) . . ?
C02X C02K C02A 118.7(4) . . ?
C02J C02L H02L 120.4 . . ?
C02J C02L C02T 119.3(4) . . ?
C02T C02L H02L 120.4 . . ?
O00N C02M C020 121.5(4) . . ?
O00N C02M C02H 118.9(4) . . ?
C020 C02M C02H 119.5(4) . . ?
C02U C02N H02N 119.9 . . ?
C02U C02N C02W 120.2(4) . . ?
C02W C02N H02N 119.9 . . ?
C01X C02O H02O 119.5 . . ?
C030 C02O C01X 121.0(4) . . ?
C030 C02O H02O 119.5 . . ?
C02S C02P C033 120.9(4) . . ?
C02S C02P C03C 117.1(5) . . ?
C03C C02P C033 121.9(5) . . ?
C02A C02Q H02Q 119.3 . . ?
C03B C02Q C02A 121.4(4) . . ?
C03B C02Q H02Q 119.3 . . ?
C01U C02R H02R 120.7 . . ?
C01U C02R C030 118.6(4) . . ?
C030 C02R H02R 120.7 . . ?
C02P C02S C02E 118.4(5) . . ?
C03A C02S C02E 122.8(5) . . ?
C03A C02S C02P 118.5(4) . . ?
C02G C02T C02L 120.3(5) . . ?
C02G C02T H02T 119.8 . . ?
C02L C02T H02T 119.8 . . ?
C01J C02U H02U 119.1 . . ?
C02N C02U C01J 121.8(4) . . ?
C02N C02U H02U 119.1 . . ?
C027 C02V H02V 118.8 . . ?
C02W C02V C027 122.3(4) . . ?
C02W C02V H02V 118.8 . . ?
C02N C02W H02W 120.3 . . ?
C02V C02W C02N 119.4(4) . . ?
C02V C02W H02W 120.3 . . ?
C02K C02X H02X 118.4 . . ?
C039 C02X C02K 123.3(4) . . ?
C039 C02X H02X 118.4 . . ?
C023 C02Y H02Y 118.1 . . ?
C02I C02Y C023 123.8(4) . . ?
C02I C02Y H02Y 118.1 . . ?
C02D C02Z H02Z 119.3 . . ?
C03K C02Z C02D 121.5(5) . . ?
C03K C02Z H02Z 119.3 . . ?
C02O C030 C02R 121.3(4) . . ?
C02O C030 H030 119.3 . . ?
C02R C030 H030 119.3 . . ?
O00H C031 H03A 109.5 . . ?
O00H C031 H03B 109.5 . . ?
O00H C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
O00E C032 H03D 109.5 . . ?
O00E C032 H03E 109.5 . . ?
O00E C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02D C033 C02P 120.7(4) . . ?
C03G C033 C02D 117.4(5) . . ?
C03G C033 C02P 121.9(5) . . ?
C01N C034 H034 118.6 . . ?
C038 C034 C01N 122.8(4) . . ?
C038 C034 H034 118.6 . . ?
C01M C035 H035 119.5 . . ?
C01M C035 C038 121.0(5) . . ?
C038 C035 H035 119.5 . . ?
O00K C036 H03 109.5 . . ?
O00K C036 H 109.5 . . ?
O00K C036 HA 109.5 . . ?
H03 C036 H 109.5 . . ?
H03 C036 HA 109.5 . . ?
H C036 HA 109.5 . . ?
C03C C037 H037 120.0 . . ?
C03C C037 C03I 120.0(5) . . ?
C03I C037 H037 120.0 . . ?
C034 C038 C035 118.2(4) . . ?
C034 C038 C03Y 121.7(4) . . ?
C035 C038 C03Y 120.0(5) . . ?
C02X C039 C03B 117.6(4) . . ?
C02X C039 C03L 120.0(4) . . ?
C03B C039 C03L 122.3(5) . . ?
C02S C03A H1 119.0 . . ?
C03I C03A C02S 121.9(5) . . ?
C03I C03A H1 119.0 . . ?
C02Q C03B C039 121.3(5) . . ?
C02Q C03B H03G 119.3 . . ?
C039 C03B H03G 119.3 . . ?
C02P C03C H2 118.8 . . ?
C037 C03C C02P 122.5(5) . . ?
C037 C03C H2 118.8 . . ?
O00J C03D H3 109.5 . . ?
O00J C03D HB 109.5 . . ?
O00J C03D HC 109.5 . . ?
H3 C03D HB 109.5 . . ?
H3 C03D HC 109.5 . . ?
HB C03D HC 109.5 . . ?
O00I C03E H03H 109.5 . . ?
O00I C03E H03I 109.5 . . ?
O00I C03E H03J 109.5 . . ?
H03H C03E H03I 109.5 . . ?
H03H C03E H03J 109.5 . . ?
H03I C03E H03J 109.5 . . ?
C02I C03F C03T 107.6(4) . . ?
C03J C03F C02I 112.6(4) . . ?
C03J C03F C03T 105.2(5) . . ?
C03O C03F C02I 111.0(4) . . ?
C03O C03F C03J 112.6(5) . . ?
C03O C03F C03T 107.4(5) . . ?
C033 C03G H4 118.1 . . ?
C03Q C03G C033 123.8(5) . . ?
C03Q C03G H4 118.1 . . ?
Cl16 C03H Cl17 109.7(3) . . ?
Cl16 C03H Cl15 111.8(3) . . ?
Cl16 C03H H10 108.0 . . ?
Cl17 C03H Cl15 111.3(3) . . ?
Cl17 C03H H10 108.0 . . ?
Cl15 C03H H10 108.0 . . ?
C037 C03I H5 120.1 . . ?
C03A C03I C037 119.8(6) . . ?
C03A C03I H5 120.1 . . ?
C03F C03J H03K 109.5 . . ?
C03F C03J H03L 109.5 . . ?
C03F C03J H03M 109.5 . . ?
H03K C03J H03L 109.5 . . ?
H03K C03J H03M 109.5 . . ?
H03L C03J H03M 109.5 . . ?
C02Z C03K H6 119.6 . . ?
C02Z C03K C03Q 120.8(6) . . ?
C03Q C03K H6 119.6 . . ?
C039 C03L C03U 107.4(5) . . ?
C03P C03L C039 111.7(4) . . ?
C03P C03L C03U 108.2(5) . . ?
C03P C03L C040 110.2(6) . . ?
C040 C03L C039 111.3(4) . . ?
C040 C03L C03U 107.8(5) . . ?
O00L C03N H03N 109.5 . . ?
O00L C03N H03O 109.5 . . ?
O00L C03N H03P 109.5 . . ?
H03N C03N H03O 109.5 . . ?
H03N C03N H03P 109.5 . . ?
H03O C03N H03P 109.5 . . ?
C03F C03O H03Q 109.5 . . ?
C03F C03O H03R 109.5 . . ?
C03F C03O H03S 109.5 . . ?
H03Q C03O H03R 109.5 . . ?
H03Q C03O H03S 109.5 . . ?
H03R C03O H03S 109.5 . . ?
C03L C03P H03T 109.5 . . ?
C03L C03P H03U 109.5 . . ?
C03L C03P H03V 109.5 . . ?
H03T C03P H03U 109.5 . . ?
H03T C03P H03V 109.5 . . ?
H03U C03P H03V 109.5 . . ?
C03G C03Q C03K 117.3(5) . . ?
C03G C03Q C042 121.5(6) . . ?
C03K C03Q C042 120.9(6) . . ?
O00N C03R H7 109.5 . . ?
O00N C03R HD 109.5 . . ?
O00N C03R HE 109.5 . . ?
H7 C03R HD 109.5 . . ?
H7 C03R HE 109.5 . . ?
HD C03R HE 109.5 . . ?
O00M C03S H8 109.5 . . ?
O00M C03S HF 109.5 . . ?
O00M C03S HG 109.5 . . ?
H8 C03S HF 109.5 . . ?
H8 C03S HG 109.5 . . ?
HF C03S HG 109.5 . . ?
C03F C03T H03W 109.5 . . ?
C03F C03T H03X 109.5 . . ?
C03F C03T H03Y 109.5 . . ?
H03W C03T H03X 109.5 . . ?
H03W C03T H03Y 109.5 . . ?
H03X C03T H03Y 109.5 . . ?
C03L C03U H03Z 109.5 . . ?
C03L C03U HH 109.5 . . ?
C03L C03U HI 109.5 . . ?
H03Z C03U HH 109.5 . . ?
H03Z C03U HI 109.5 . . ?
HH C03U HI 109.5 . . ?
Cl8 C03V Cl6 110.7(3) . . ?
Cl8 C03V H11 108.7 . . ?
Cl6 C03V H11 108.7 . . ?
Cl7 C03V Cl8 109.9(3) . . ?
Cl7 C03V Cl6 110.2(4) . . ?
Cl7 C03V H11 108.7 . . ?
Cl C03W H12 108.3 . . ?
Cl1 C03W Cl 110.6(4) . . ?
Cl1 C03W Cl2 110.8(4) . . ?
Cl1 C03W H12 108.3 . . ?
Cl2 C03W Cl 110.4(3) . . ?
Cl2 C03W H12 108.3 . . ?
C03Z C03Y C038 113.0(5) . . ?
C03Z C03Y C045 106.7(6) . . ?
C03Z C03Y C046 109.1(7) . . ?
C045 C03Y C038 107.0(6) . . ?
C045 C03Y C046 112.1(7) . . ?
C046 C03Y C038 109.0(6) . . ?
C03Y C03Z H9 109.5 . . ?
C03Y C03Z HJ 109.5 . . ?
C03Y C03Z HK 109.5 . . ?
H9 C03Z HJ 109.5 . . ?
H9 C03Z HK 109.5 . . ?
HJ C03Z HK 109.5 . . ?
C03L C040 H04A 109.5 . . ?
C03L C040 H04B 109.5 . . ?
C03L C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C03Q C042 C043 109.9(7) . . ?
C03Q C042 C047 112.5(7) . . ?
C043 C042 C047 104.8(8) . . ?
C044 C042 C03Q 108.1(8) . . ?
C044 C042 C043 110.7(8) . . ?
C044 C042 C047 110.8(8) . . ?
C042 C043 H04D 109.5 . . ?
C042 C043 H04E 109.5 . . ?
C042 C043 H04F 109.5 . . ?
H04D C043 H04E 109.5 . . ?
H04D C043 H04F 109.5 . . ?
H04E C043 H04F 109.5 . . ?
C042 C044 H04G 109.5 . . ?
C042 C044 H04H 109.5 . . ?
C042 C044 H04I 109.5 . . ?
H04G C044 H04H 109.5 . . ?
H04G C044 H04I 109.5 . . ?
H04H C044 H04I 109.5 . . ?
C03Y C045 H04J 109.5 . . ?
C03Y C045 H04K 109.5 . . ?
C03Y C045 H04L 109.5 . . ?
H04J C045 H04K 109.5 . . ?
H04J C045 H04L 109.5 . . ?
H04K C045 H04L 109.5 . . ?
C03Y C046 H04M 109.5 . . ?
C03Y C046 H04N 109.5 . . ?
C03Y C046 H04O 109.5 . . ?
H04M C046 H04N 109.5 . . ?
H04M C046 H04O 109.5 . . ?
H04N C046 H04O 109.5 . . ?
C042 C047 H04P 109.5 . . ?
C042 C047 H04Q 109.5 . . ?
C042 C047 H04R 109.5 . . ?
H04P C047 H04Q 109.5 . . ?
H04P C047 H04R 109.5 . . ?
H04Q C047 H04R 109.5 . . ?
C01M C1 C00W 123.9(4) . . ?
C01N C1 C00W 118.8(4) . . ?
C01N C1 C01M 117.3(4) . . ?
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
Cl16 C03H 1.754(5) . ?
Cl17 C03H 1.756(5) . ?
Cl8 C03V 1.774(6) . ?
Cl6 C03V 1.776(6) . ?
Cl15 C03H 1.757(5) . ?
Cl7 C03V 1.751(7) . ?
Cl C03W 1.763(6) . ?
Cl1 C03W 1.739(7) . ?
Cl2 C03W 1.742(6) . ?
O00E C00Q 1.391(4) . ?
O00E C032 1.406(5) . ?
O00H C01B 1.355(5) . ?
O00H C031 1.436(5) . ?
O00I C01K 1.360(5) . ?
O00I C03E 1.419(5) . ?
O00J C01O 1.358(5) . ?
O00J C03D 1.419(5) . ?
O00K C028 1.370(5) . ?
O00K C036 1.421(5) . ?
O00L C01Z 1.389(5) . ?
O00L C03N 1.417(6) . ?
O00M C01Y 1.354(5) . ?
O00M C03S 1.436(6) . ?
O00N C02M 1.366(5) . ?
O00N C03R 1.437(7) . ?
C00O C00R 1.463(5) . ?
C00O C00S 1.416(5) . ?
C00O C00U 1.375(5) . ?
C00P C00T 1.419(5) . ?
C00P C016 1.398(5) . ?
C00P C01V 1.416(6) . ?
C00Q C00U 1.406(5) . ?
C00Q C019 1.377(5) . ?
C00R C00Z 1.437(5) . ?
C00R C015 1.398(5) . ?
C00S C010 1.387(5) . ?
C00S C012 1.412(5) . ?
C00T C00W 1.460(5) . ?
C00T C01H 1.383(6) . ?
C00U H00U 0.9500 . ?
C00V C00Y 1.398(5) . ?
C00V C01A 1.402(6) . ?
C00V C02C 1.429(6) . ?
C00W C022 1.395(6) . ?
C00W C1 1.428(5) . ?
C00X C011 1.469(5) . ?
C00X C018 1.387(6) . ?
C00X C02A 1.440(6) . ?
C00Y C014 1.430(6) . ?
C00Y C020 1.407(6) . ?
C00Z C01P 1.409(6) . ?
C00Z C023 1.412(6) . ?
C010 C019 1.423(5) . ?
C010 C01L 1.430(5) . ?
C011 C013 1.417(5) . ?
C011 C01S 1.376(6) . ?
C012 C015 1.492(5) . ?
C012 C01B 1.406(5) . ?
C013 C01C 1.400(5) . ?
C013 C01F 1.404(6) . ?
C014 C01Q 1.384(6) . ?
C014 C021 1.457(5) . ?
C015 C01J 1.446(5) . ?
C016 C017 1.414(6) . ?
C016 C01T 1.413(5) . ?
C017 C01A 1.493(5) . ?
C017 C028 1.392(6) . ?
C018 C01E 1.446(5) . ?
C018 C01F 1.501(5) . ?
C019 C01W 1.493(5) . ?
C01A C01O 1.398(6) . ?
C01B C01R 1.430(6) . ?
C01C C01G 1.416(5) . ?
C01C C01W 1.408(6) . ?
C01E C025 1.410(6) . ?
C01E C02G 1.413(6) . ?
C01F C01K 1.399(6) . ?
C01G H01G 0.9500 . ?
C01G C029 1.367(6) . ?
C01H H01H 0.9500 . ?
C01H C028 1.408(5) . ?
C01J C027 1.420(6) . ?
C01J C02U 1.420(6) . ?
C01K C029 1.431(6) . ?
C01L H01L 0.9500 . ?
C01L C01R 1.364(6) . ?
C01M C035 1.361(6) . ?
C01M C1 1.415(6) . ?
C01M H01M 0.99(5) . ?
C01N C026 1.454(6) . ?
C01N C034 1.425(6) . ?
C01N C1 1.410(6) . ?
C01O C01Q 1.418(5) . ?
C01P H01P 0.9500 . ?
C01P C02F 1.387(6) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01Z 1.416(5) . ?
C01T H01T 0.9500 . ?
C01T C02B 1.359(6) . ?
C01U H01U 0.9500 . ?
C01U C026 1.419(6) . ?
C01U C02R 1.341(6) . ?
C01V C01Y 1.379(6) . ?
C01V C022 1.505(5) . ?
C01W C01Z 1.382(6) . ?
C01X C022 1.445(5) . ?
C01X C026 1.423(5) . ?
C01X C02O 1.421(6) . ?
C01Y C02B 1.444(5) . ?
C020 C02E 1.502(6) . ?
C020 C02M 1.369(6) . ?
C021 C02D 1.457(6) . ?
C021 C02E 1.396(6) . ?
C023 C027 1.461(6) . ?
C023 C02Y 1.406(6) . ?
C025 C02J 1.408(6) . ?
C025 C02K 1.472(6) . ?
C027 C02V 1.408(6) . ?
C029 H029 0.9500 . ?
C02A C02K 1.411(6) . ?
C02A C02Q 1.421(7) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02H 1.341(6) . ?
C02D C02Z 1.390(7) . ?
C02D C033 1.422(6) . ?
C02E C02S 1.448(6) . ?
C02F H02F 0.9500 . ?
C02F C02I 1.396(6) . ?
C02G H02G 0.9500 . ?
C02G C02T 1.361(6) . ?
C02H H02H 0.9500 . ?
C02H C02M 1.444(6) . ?
C02I C02Y 1.372(6) . ?
C02I C03F 1.538(6) . ?
C02J H02J 0.9500 . ?
C02J C02L 1.351(7) . ?
C02K C02X 1.403(6) . ?
C02L H02L 0.9500 . ?
C02L C02T 1.398(7) . ?
C02N H02N 0.9500 . ?
C02N C02U 1.373(6) . ?
C02N C02W 1.388(7) . ?
C02O H02O 0.9500 . ?
C02O C030 1.363(6) . ?
C02P C02S 1.424(7) . ?
C02P C033 1.434(8) . ?
C02P C03C 1.425(7) . ?
C02Q H02Q 0.9500 . ?
C02Q C03B 1.368(6) . ?
C02R H02R 0.9500 . ?
C02R C030 1.401(6) . ?
C02S C03A 1.413(7) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C02W 1.369(7) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C039 1.370(7) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C03K 1.374(7) . ?
C030 H030 0.9500 . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 C03G 1.413(7) . ?
C034 H034 0.9500 . ?
C034 C038 1.357(7) . ?
C035 H035 0.9500 . ?
C035 C038 1.395(7) . ?
C036 H03 0.9800 . ?
C036 H 0.9800 . ?
C036 HA 0.9800 . ?
C037 H037 0.9500 . ?
C037 C03C 1.365(9) . ?
C037 C03I 1.385(8) . ?
C038 C03Y 1.535(7) . ?
C039 C03B 1.394(7) . ?
C039 C03L 1.542(6) . ?
C03A H1 0.9500 . ?
C03A C03I 1.375(7) . ?
C03B H03G 0.9500 . ?
C03C H2 0.9500 . ?
C03D H3 0.9800 . ?
C03D HB 0.9800 . ?
C03D HC 0.9800 . ?
C03E H03H 0.9800 . ?
C03E H03I 0.9800 . ?
C03E H03J 0.9800 . ?
C03F C03J 1.489(7) . ?
C03F C03O 1.485(7) . ?
C03F C03T 1.593(8) . ?
C03G H4 0.9500 . ?
C03G C03Q 1.361(9) . ?
C03H H10 1.0000 . ?
C03I H5 0.9500 . ?
C03J H03K 0.9800 . ?
C03J H03L 0.9800 . ?
C03J H03M 0.9800 . ?
C03K H6 0.9500 . ?
C03K C03Q 1.419(8) . ?
C03L C03P 1.500(8) . ?
C03L C03U 1.546(9) . ?
C03L C040 1.536(9) . ?
C03N H03N 0.9800 . ?
C03N H03O 0.9800 . ?
C03N H03P 0.9800 . ?
C03O H03Q 0.9800 . ?
C03O H03R 0.9800 . ?
C03O H03S 0.9800 . ?
C03P H03T 0.9800 . ?
C03P H03U 0.9800 . ?
C03P H03V 0.9800 . ?
C03Q C042 1.535(9) . ?
C03R H7 0.9800 . ?
C03R HD 0.9800 . ?
C03R HE 0.9800 . ?
C03S H8 0.9800 . ?
C03S HF 0.9800 . ?
C03S HG 0.9800 . ?
C03T H03W 0.9800 . ?
C03T H03X 0.9800 . ?
C03T H03Y 0.9800 . ?
C03U H03Z 0.9800 . ?
C03U HH 0.9800 . ?
C03U HI 0.9800 . ?
C03V H11 1.0000 . ?
C03W H12 1.0000 . ?
C03Y C03Z 1.518(8) . ?
C03Y C045 1.528(12) . ?
C03Y C046 1.534(13) . ?
C03Z H9 0.9800 . ?
C03Z HJ 0.9800 . ?
C03Z HK 0.9800 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C042 C043 1.551(13) . ?
C042 C044 1.449(12) . ?
C042 C047 1.562(11) . ?
C043 H04D 0.9800 . ?
C043 H04E 0.9800 . ?
C043 H04F 0.9800 . ?
C044 H04G 0.9800 . ?
C044 H04H 0.9800 . ?
C044 H04I 0.9800 . ?
C045 H04J 0.9800 . ?
C045 H04K 0.9800 . ?
C045 H04L 0.9800 . ?
C046 H04M 0.9800 . ?
C046 H04N 0.9800 . ?
C046 H04O 0.9800 . ?
C047 H04P 0.9800 . ?
C047 H04Q 0.9800 . ?
C047 H04R 0.9800 . ?
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
O00E C00Q C00U C00O -177.7(3) . . . . ?
O00E C00Q C019 C010 175.3(3) . . . . ?
O00E C00Q C019 C01W -4.5(6) . . . . ?
O00H C01B C01R C01L 179.7(4) . . . . ?
O00I C01K C029 C01G 176.6(4) . . . . ?
O00J C01O C01Q C014 -177.5(4) . . . . ?
O00M C01Y C02B C01T -178.0(4) . . . . ?
C00O C00R C00Z C01P 5.1(7) . . . . ?
C00O C00R C00Z C023 -178.0(4) . . . . ?
C00O C00R C015 C012 -2.1(5) . . . . ?
C00O C00R C015 C01J 178.5(4) . . . . ?
C00O C00S C010 C019 0.7(6) . . . . ?
C00O C00S C010 C01L 179.0(4) . . . . ?
C00O C00S C012 C015 0.4(4) . . . . ?
C00O C00S C012 C01B -179.2(4) . . . . ?
C00P C00T C00W C022 1.7(4) . . . . ?
C00P C00T C00W C1 178.5(4) . . . . ?
C00P C00T C01H C028 -1.2(6) . . . . ?
C00P C016 C017 C01A 177.2(4) . . . . ?
C00P C016 C017 C028 -0.5(6) . . . . ?
C00P C016 C01T C02B -1.7(6) . . . . ?
C00P C01V C01Y O00M -179.3(4) . . . . ?
C00P C01V C01Y C02B -1.0(6) . . . . ?
C00P C01V C022 C00W 2.1(4) . . . . ?
C00P C01V C022 C01X -170.3(4) . . . . ?
C00Q C019 C01W C01C 73.8(5) . . . . ?
C00Q C019 C01W C01Z -104.3(5) . . . . ?
C00R C00O C00S C010 179.9(4) . . . . ?
C00R C00O C00S C012 -1.7(4) . . . . ?
C00R C00O C00U C00Q 178.3(4) . . . . ?
C00R C00Z C01P C02F 179.0(4) . . . . ?
C00R C00Z C023 C027 0.7(6) . . . . ?
C00R C00Z C023 C02Y -179.8(4) . . . . ?
C00R C015 C01J C027 -1.5(6) . . . . ?
C00R C015 C01J C02U 179.4(4) . . . . ?
C00S C00O C00R C00Z -177.8(4) . . . . ?
C00S C00O C00R C015 2.4(4) . . . . ?
C00S C00O C00U C00Q 2.4(6) . . . . ?
C00S C010 C019 C00Q 2.3(6) . . . . ?
C00S C010 C019 C01W -178.0(4) . . . . ?
C00S C010 C01L C01R -1.3(6) . . . . ?
C00S C012 C015 C00R 1.1(5) . . . . ?
C00S C012 C015 C01J -179.6(4) . . . . ?
C00S C012 C01B O00H 179.7(4) . . . . ?
C00S C012 C01B C01R 1.4(6) . . . . ?
C00T C00P C016 C017 0.3(6) . . . . ?
C00T C00P C016 C01T 179.7(4) . . . . ?
C00T C00P C01V C01Y -178.8(4) . . . . ?
C00T C00P C01V C022 -1.1(4) . . . . ?
C00T C00W C022 C01V -2.3(4) . . . . ?
C00T C00W C022 C01X 171.1(3) . . . . ?
C00T C00W C1 C01M 11.7(7) . . . . ?
C00T C00W C1 C01N -169.2(4) . . . . ?
C00T C01H C028 O00K -178.4(4) . . . . ?
C00T C01H C028 C017 1.0(6) . . . . ?
C00U C00O C00R C00Z 6.0(8) . . . . ?
C00U C00O C00R C015 -173.8(4) . . . . ?
C00U C00O C00S C010 -3.1(6) . . . . ?
C00U C00O C00S C012 175.3(4) . . . . ?
C00U C00Q C019 C010 -3.1(6) . . . . ?
C00U C00Q C019 C01W 177.2(4) . . . . ?
C00V C00Y C014 C01Q -0.4(6) . . . . ?
C00V C00Y C014 C021 -178.6(4) . . . . ?
C00V C00Y C020 C02E 176.1(4) . . . . ?
C00V C00Y C020 C02M -5.4(6) . . . . ?
C00V C01A C01O O00J 178.8(3) . . . . ?
C00V C01A C01O C01Q -0.8(6) . . . . ?
C00V C02C C02H C02M -2.5(7) . . . . ?
C00W C00T C01H C028 174.1(4) . . . . ?
C00X C011 C013 C01C 176.4(4) . . . . ?
C00X C011 C013 C01F -1.2(5) . . . . ?
C00X C011 C01S C01Z -178.5(4) . . . . ?
C00X C018 C01E C025 3.5(6) . . . . ?
C00X C018 C01E C02G -174.5(4) . . . . ?
C00X C018 C01F C013 2.6(4) . . . . ?
C00X C018 C01F C01K -172.2(5) . . . . ?
C00X C02A C02K C025 0.4(6) . . . . ?
C00X C02A C02K C02X 178.9(4) . . . . ?
C00X C02A C02Q C03B -179.3(5) . . . . ?
C00Y C00V C01A C017 175.7(4) . . . . ?
C00Y C00V C01A C01O -0.9(6) . . . . ?
C00Y C00V C02C C02H -0.2(6) . . . . ?
C00Y C014 C01Q C01O -1.4(6) . . . . ?
C00Y C014 C021 C02D -177.9(4) . . . . ?
C00Y C014 C021 C02E 3.2(5) . . . . ?
C00Y C020 C02E C021 3.4(5) . . . . ?
C00Y C020 C02E C02S -173.9(4) . . . . ?
C00Y C020 C02M O00N -175.5(4) . . . . ?
C00Y C020 C02M C02H 2.4(6) . . . . ?
C00Z C00R C015 C012 178.1(4) . . . . ?
C00Z C00R C015 C01J -1.3(6) . . . . ?
C00Z C01P C02F C02I -0.4(7) . . . . ?
C00Z C023 C027 C01J -3.5(7) . . . . ?
C00Z C023 C027 C02V -178.0(5) . . . . ?
C00Z C023 C02Y C02I 1.9(8) . . . . ?
C010 C00S C012 C015 178.8(4) . . . . ?
C010 C00S C012 C01B -0.9(6) . . . . ?
C010 C019 C01W C01C -106.0(5) . . . . ?
C010 C019 C01W C01Z 76.0(5) . . . . ?
C010 C01L C01R C01B 1.9(6) . . . . ?
C011 C00X C018 C01E 176.4(4) . . . . ?
C011 C00X C018 C01F -3.3(5) . . . . ?
C011 C00X C02A C02K -178.6(4) . . . . ?
C011 C00X C02A C02Q 3.3(7) . . . . ?
C011 C013 C01C C01G -177.0(4) . . . . ?
C011 C013 C01C C01W 2.1(6) . . . . ?
C011 C013 C01F C018 -0.8(4) . . . . ?
C011 C013 C01F C01K 175.4(4) . . . . ?
C011 C01S C01Z O00L 179.0(4) . . . . ?
C011 C01S C01Z C01W 2.1(7) . . . . ?
C012 C00S C010 C019 -177.4(4) . . . . ?
C012 C00S C010 C01L 0.8(6) . . . . ?
C012 C015 C01J C027 179.3(4) . . . . ?
C012 C015 C01J C02U 0.2(8) . . . . ?
C012 C01B C01R C01L -2.0(6) . . . . ?
C013 C011 C01S C01Z 1.6(6) . . . . ?
C013 C01C C01G C029 -0.1(6) . . . . ?
C013 C01C C01W C019 -176.5(4) . . . . ?
C013 C01C C01W C01Z 1.6(6) . . . . ?
C013 C01F C01K O00I -176.8(4) . . . . ?
C013 C01F C01K C029 3.6(6) . . . . ?
C014 C00Y C020 C02E -1.4(5) . . . . ?
C014 C00Y C020 C02M 177.0(4) . . . . ?
C014 C021 C02D C02Z 8.7(7) . . . . ?
C014 C021 C02D C033 -174.1(4) . . . . ?
C014 C021 C02E C020 -4.1(5) . . . . ?
C014 C021 C02E C02S 173.5(4) . . . . ?
C015 C00R C00Z C01P -175.1(4) . . . . ?
C015 C00R C00Z C023 1.7(6) . . . . ?
C015 C012 C01B O00H 0.2(8) . . . . ?
C015 C012 C01B C01R -178.1(5) . . . . ?
C015 C01J C027 C023 3.9(7) . . . . ?
C015 C01J C027 C02V 178.5(4) . . . . ?
C015 C01J C02U C02N -179.8(5) . . . . ?
C016 C00P C00T C00W -176.0(4) . . . . ?
C016 C00P C00T C01H 0.6(6) . . . . ?
C016 C00P C01V C01Y -3.2(6) . . . . ?
C016 C00P C01V C022 174.5(4) . . . . ?
C016 C017 C01A C00V 108.5(5) . . . . ?
C016 C017 C01A C01O -74.8(5) . . . . ?
C016 C017 C028 O00K 179.3(3) . . . . ?
C016 C017 C028 C01H -0.1(6) . . . . ?
C016 C01T C02B C01Y -2.3(6) . . . . ?
C017 C016 C01T C02B 177.7(4) . . . . ?
C017 C01A C01O O00J 2.1(6) . . . . ?
C017 C01A C01O C01Q -177.5(4) . . . . ?
C018 C00X C011 C013 2.8(5) . . . . ?
C018 C00X C011 C01S -177.1(4) . . . . ?
C018 C00X C02A C02K 2.5(6) . . . . ?
C018 C00X C02A C02Q -175.6(4) . . . . ?
C018 C01E C025 C02J 179.2(4) . . . . ?
C018 C01E C025 C02K -0.6(6) . . . . ?
C018 C01E C02G C02T 179.3(4) . . . . ?
C018 C01F C01K O00I -2.3(8) . . . . ?
C018 C01F C01K C029 178.1(5) . . . . ?
C019 C00Q C00U C00O 0.7(6) . . . . ?
C019 C010 C01L C01R 176.9(4) . . . . ?
C019 C01W C01Z O00L -2.6(6) . . . . ?
C019 C01W C01Z C01S 174.5(4) . . . . ?
C01A C00V C00Y C014 1.5(6) . . . . ?
C01A C00V C00Y C020 -175.8(4) . . . . ?
C01A C00V C02C C02H 180.0(4) . . . . ?
C01A C017 C028 O00K 1.6(6) . . . . ?
C01A C017 C028 C01H -177.8(4) . . . . ?
C01A C01O C01Q C014 2.0(6) . . . . ?
C01B C012 C015 C00R -179.4(5) . . . . ?
C01B C012 C015 C01J -0.1(9) . . . . ?
C01C C013 C01F C018 -178.2(4) . . . . ?
C01C C013 C01F C01K -2.1(6) . . . . ?
C01C C01G C029 C01K 1.9(6) . . . . ?
C01C C01W C01Z O00L 179.3(4) . . . . ?
C01C C01W C01Z C01S -3.7(7) . . . . ?
C01E C018 C01F C013 -177.1(4) . . . . ?
C01E C018 C01F C01K 8.1(9) . . . . ?
C01E C025 C02J C02L 2.1(7) . . . . ?
C01E C025 C02K C02A -1.3(6) . . . . ?
C01E C025 C02K C02X -179.8(4) . . . . ?
C01E C02G C02T C02L 0.9(7) . . . . ?
C01F C013 C01C C01G 0.2(6) . . . . ?
C01F C013 C01C C01W 179.2(4) . . . . ?
C01F C018 C01E C025 -176.8(4) . . . . ?
C01F C018 C01E C02G 5.2(7) . . . . ?
C01F C01K C029 C01G -3.8(6) . . . . ?
C01G C01C C01W C019 2.4(6) . . . . ?
C01G C01C C01W C01Z -179.5(4) . . . . ?
C01H C00T C00W C022 -174.0(4) . . . . ?
C01H C00T C00W C1 2.8(8) . . . . ?
C01J C027 C02V C02W 3.7(8) . . . . ?
C01L C010 C019 C00Q -175.8(4) . . . . ?
C01L C010 C019 C01W 3.9(6) . . . . ?
C01M C035 C038 C034 -0.7(9) . . . . ?
C01M C035 C038 C03Y -178.3(6) . . . . ?
C01N C034 C038 C035 0.7(8) . . . . ?
C01N C034 C038 C03Y 178.3(6) . . . . ?
C01P C00Z C023 C027 177.7(4) . . . . ?
C01P C00Z C023 C02Y -2.7(6) . . . . ?
C01P C02F C02I C02Y -0.6(7) . . . . ?
C01P C02F C02I C03F 178.7(5) . . . . ?
C01Q C014 C021 C02D 4.3(8) . . . . ?
C01Q C014 C021 C02E -174.6(5) . . . . ?
C01S C011 C013 C01C -3.6(6) . . . . ?
C01S C011 C013 C01F 178.8(4) . . . . ?
C01T C016 C017 C01A -2.2(6) . . . . ?
C01T C016 C017 C028 -179.9(4) . . . . ?
C01U C02R C030 C02O 1.1(7) . . . . ?
C01V C00P C00T C00W -0.3(5) . . . . ?
C01V C00P C00T C01H 176.3(4) . . . . ?
C01V C00P C016 C017 -174.8(4) . . . . ?
C01V C00P C016 C01T 4.7(6) . . . . ?
C01V C01Y C02B C01T 3.8(7) . . . . ?
C01W C01C C01G C029 -179.0(4) . . . . ?
C01X C02O C030 C02R 0.6(8) . . . . ?
C01Y C01V C022 C00W 178.9(5) . . . . ?
C01Y C01V C022 C01X 6.5(8) . . . . ?
C020 C00Y C014 C01Q 177.3(4) . . . . ?
C020 C00Y C014 C021 -1.0(5) . . . . ?
C020 C02E C02S C02P 179.6(4) . . . . ?
C020 C02E C02S C03A 4.9(8) . . . . ?
C021 C014 C01Q C01O 176.2(4) . . . . ?
C021 C02D C02Z C03K 177.3(5) . . . . ?
C021 C02D C033 C02P -1.1(7) . . . . ?
C021 C02D C033 C03G -179.2(4) . . . . ?
C021 C02E C02S C02P 2.6(6) . . . . ?
C021 C02E C02S C03A -172.1(4) . . . . ?
C022 C00W C1 C01M -171.8(4) . . . . ?
C022 C00W C1 C01N 7.3(6) . . . . ?
C022 C01V C01Y O00M 4.1(8) . . . . ?
C022 C01V C01Y C02B -177.6(5) . . . . ?
C022 C01X C026 C01N 5.6(6) . . . . ?
C022 C01X C026 C01U -174.8(4) . . . . ?
C022 C01X C02O C030 174.9(4) . . . . ?
C023 C00Z C01P C02F 2.1(7) . . . . ?
C023 C027 C02V C02W 178.3(5) . . . . ?
C025 C01E C02G C02T 1.3(7) . . . . ?
C025 C02J C02L C02T 0.1(7) . . . . ?
C025 C02K C02X C039 178.7(5) . . . . ?
C026 C01N C034 C038 -178.4(5) . . . . ?
C026 C01N C1 C00W -2.2(6) . . . . ?
C026 C01N C1 C01M 177.0(4) . . . . ?
C026 C01U C02R C030 -0.8(7) . . . . ?
C026 C01X C022 C00W -0.6(6) . . . . ?
C026 C01X C022 C01V 171.0(4) . . . . ?
C026 C01X C02O C030 -2.6(7) . . . . ?
C027 C01J C02U C02N 1.1(8) . . . . ?
C027 C023 C02Y C02I -178.6(5) . . . . ?
C027 C02V C02W C02N -3.7(9) . . . . ?
C028 C017 C01A C00V -73.8(5) . . . . ?
C028 C017 C01A C01O 102.8(5) . . . . ?
C02A C00X C011 C013 -176.1(4) . . . . ?
C02A C00X C011 C01S 3.9(8) . . . . ?
C02A C00X C018 C01E -4.5(6) . . . . ?
C02A C00X C018 C01F 175.7(4) . . . . ?
C02A C02K C02X C039 0.2(7) . . . . ?
C02A C02Q C03B C039 0.5(8) . . . . ?
C02C C00V C00Y C014 -178.4(4) . . . . ?
C02C C00V C00Y C020 4.3(6) . . . . ?
C02C C00V C01A C017 -4.4(6) . . . . ?
C02C C00V C01A C01O 178.9(4) . . . . ?
C02C C02H C02M O00N 179.3(4) . . . . ?
C02C C02H C02M C020 1.4(7) . . . . ?
C02D C021 C02E C020 176.9(4) . . . . ?
C02D C021 C02E C02S -5.4(6) . . . . ?
C02D C02Z C03K C03Q 2.5(8) . . . . ?
C02D C033 C03G C03Q 1.1(9) . . . . ?
C02E C020 C02M O00N 2.2(8) . . . . ?
C02E C020 C02M C02H -179.9(5) . . . . ?
C02E C021 C02D C02Z -172.5(4) . . . . ?
C02E C021 C02D C033 4.6(6) . . . . ?
C02E C02S C03A C03I 178.8(5) . . . . ?
C02F C02I C02Y C023 -0.1(8) . . . . ?
C02F C02I C03F C03J 0.6(8) . . . . ?
C02F C02I C03F C03O 127.9(6) . . . . ?
C02F C02I C03F C03T -114.9(5) . . . . ?
C02G C01E C025 C02J -2.7(6) . . . . ?
C02G C01E C025 C02K 177.5(4) . . . . ?
C02J C025 C02K C02A 178.9(4) . . . . ?
C02J C025 C02K C02X 0.4(7) . . . . ?
C02J C02L C02T C02G -1.6(7) . . . . ?
C02K C025 C02J C02L -178.1(4) . . . . ?
C02K C02A C02Q C03B 2.6(7) . . . . ?
C02K C02X C039 C03B 2.8(8) . . . . ?
C02K C02X C039 C03L -174.8(5) . . . . ?
C02M C020 C02E C021 -174.5(5) . . . . ?
C02M C020 C02E C02S 8.2(9) . . . . ?
C02O C01X C022 C00W -178.1(4) . . . . ?
C02O C01X C022 C01V -6.5(7) . . . . ?
C02O C01X C026 C01N -176.8(4) . . . . ?
C02O C01X C026 C01U 2.9(6) . . . . ?
C02P C02S C03A C03I 4.0(7) . . . . ?
C02P C033 C03G C03Q -177.0(6) . . . . ?
C02Q C02A C02K C025 178.6(4) . . . . ?
C02Q C02A C02K C02X -2.9(6) . . . . ?
C02R C01U C026 C01N 178.4(4) . . . . ?
C02R C01U C026 C01X -1.3(6) . . . . ?
C02S C02P C033 C02D -1.6(7) . . . . ?
C02S C02P C033 C03G 176.4(5) . . . . ?
C02S C02P C03C C037 2.0(7) . . . . ?
C02S C03A C03I C037 -0.1(8) . . . . ?
C02U C01J C027 C023 -177.0(4) . . . . ?
C02U C01J C027 C02V -2.3(7) . . . . ?
C02U C02N C02W C02V 2.3(9) . . . . ?
C02W C02N C02U C01J -1.0(8) . . . . ?
C02X C039 C03B C02Q -3.2(9) . . . . ?
C02X C039 C03L C03P -51.0(8) . . . . ?
C02X C039 C03L C03U 67.5(7) . . . . ?
C02X C039 C03L C040 -174.6(6) . . . . ?
C02Y C023 C027 C01J 177.0(5) . . . . ?
C02Y C023 C027 C02V 2.4(7) . . . . ?
C02Y C02I C03F C03J 179.9(5) . . . . ?
C02Y C02I C03F C03O -52.8(7) . . . . ?
C02Y C02I C03F C03T 64.4(6) . . . . ?
C02Z C02D C033 C02P 176.2(4) . . . . ?
C02Z C02D C033 C03G -1.9(7) . . . . ?
C02Z C03K C03Q C03G -3.3(10) . . . . ?
C02Z C03K C03Q C042 -177.5(7) . . . . ?
C031 O00H C01B C012 -179.4(4) . . . . ?
C031 O00H C01B C01R -1.1(6) . . . . ?
C032 O00E C00Q C00U -98.8(4) . . . . ?
C032 O00E C00Q C019 82.8(5) . . . . ?
C033 C02D C02Z C03K 0.2(7) . . . . ?
C033 C02P C02S C02E 0.9(7) . . . . ?
C033 C02P C02S C03A 175.8(4) . . . . ?
C033 C02P C03C C037 -178.6(5) . . . . ?
C033 C03G C03Q C03K 1.5(10) . . . . ?
C033 C03G C03Q C042 175.7(7) . . . . ?
C034 C01N C026 C01U -4.6(6) . . . . ?
C034 C01N C026 C01X 175.0(4) . . . . ?
C034 C01N C1 C00W 178.6(4) . . . . ?
C034 C01N C1 C01M -2.3(6) . . . . ?
C034 C038 C03Y C03Z 1.7(10) . . . . ?
C034 C038 C03Y C045 118.8(7) . . . . ?
C034 C038 C03Y C046 -119.8(7) . . . . ?
C035 C01M C1 C00W -178.5(4) . . . . ?
C035 C01M C1 C01N 2.4(7) . . . . ?
C035 C038 C03Y C03Z 179.2(6) . . . . ?
C035 C038 C03Y C045 -63.6(9) . . . . ?
C035 C038 C03Y C046 57.8(9) . . . . ?
C036 O00K C028 C017 -172.2(4) . . . . ?
C036 O00K C028 C01H 7.2(6) . . . . ?
C03B C039 C03L C03P 131.5(6) . . . . ?
C03B C039 C03L C03U -110.0(6) . . . . ?
C03B C039 C03L C040 7.9(9) . . . . ?
C03C C02P C02S C02E -179.8(4) . . . . ?
C03C C02P C02S C03A -4.8(7) . . . . ?
C03C C02P C033 C02D 179.1(5) . . . . ?
C03C C02P C033 C03G -2.9(8) . . . . ?
C03C C037 C03I C03A -2.8(8) . . . . ?
C03D O00J C01O C01A -177.8(4) . . . . ?
C03D O00J C01O C01Q 1.8(6) . . . . ?
C03E O00I C01K C01F 179.9(4) . . . . ?
C03E O00I C01K C029 -0.6(6) . . . . ?
C03F C02I C02Y C023 -179.5(5) . . . . ?
C03G C03Q C042 C043 -113.8(8) . . . . ?
C03G C03Q C042 C044 125.3(9) . . . . ?
C03G C03Q C042 C047 2.6(12) . . . . ?
C03I C037 C03C C02P 1.8(8) . . . . ?
C03K C03Q C042 C043 60.2(10) . . . . ?
C03K C03Q C042 C044 -60.7(11) . . . . ?
C03K C03Q C042 C047 176.6(8) . . . . ?
C03L C039 C03B C02Q 174.4(5) . . . . ?
C03N O00L C01Z C01S -13.8(6) . . . . ?
C03N O00L C01Z C01W 163.3(4) . . . . ?
C03R O00N C02M C020 -174.4(5) . . . . ?
C03R O00N C02M C02H 7.7(6) . . . . ?
C03S O00M C01Y C01V -177.6(5) . . . . ?
C03S O00M C01Y C02B 4.1(7) . . . . ?
C1 C00W C022 C01V -179.4(4) . . . . ?
C1 C00W C022 C01X -5.9(6) . . . . ?
C1 C01M C035 C038 -0.9(8) . . . . ?
C1 C01N C026 C01U 176.1(4) . . . . ?
C1 C01N C026 C01X -4.2(6) . . . . ?
C1 C01N C034 C038 0.8(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 863.1 310.0 ?
2 -0.500 0.500 0.000 863.1 310.0 ?
