# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cjw-n
_database_code_depnum_ccdc_archive 'CCDC 2169440'
loop_
_audit_author_name
_audit_author_address
'suinan deng'
;South China University of Technology
China
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C89 H46 F4 N4 O4 S6), 0.5(C92 H52 F4 N4 O4 S6), 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C93.50 H51.50 Cl0.50 F4 N4 O4 S6'
_chemical_formula_weight         1580.97
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.8350(7)
_cell_length_b                   21.5807(7)
_cell_length_c                   23.5080(9)
_cell_angle_alpha                67.313(3)
_cell_angle_beta                 88.729(3)
_cell_angle_gamma                75.359(3)
_cell_volume                     9401.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      61.4580
_cell_measurement_theta_min      2.4290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.1524
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101062
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.087
_diffrn_reflns_theta_min         2.404
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  12.00   0.50    6.00    --   -1.00 -72.00 -60.00  202
  2  ω    -86.00  -5.00   0.50    6.00    --    1.00 -19.00 -30.00  162
  3  ω     -7.00  53.00   0.50   24.00    --    5.00  72.00  90.00  120
  4  ω      3.00  65.00   0.50   24.00    --    5.00  57.00 150.00  124
  5  ω     -9.00  94.00   0.50   24.00    --    5.00  38.00 -90.00  206
  6  ω   -108.00 -13.00   0.50   24.00    -- -100.10  19.00-150.00  190
  7  ω    -91.00 -20.00   0.50   24.00    -- -100.10  72.00  60.00  142
  8  ω    -98.00 -71.00   0.50   24.00    -- -100.10  72.00 -30.00   54
  9  ω   -113.00 -33.00   0.50   24.00    -- -100.10  72.00 120.00  160
 10  ω   -113.00 -15.00   0.50   24.00    -- -100.10  72.00 -60.00  196
 11  ω   -114.00 -30.00   0.50   24.00    -- -100.10  72.00-120.00  168
 12  ω    -91.00 -11.00   0.50   24.00    -- -100.10  57.00-120.00  160
 13  ω   -114.00 -24.00   0.50   24.00    -- -100.10  72.00   0.00  180
 14  ω   -108.00 -12.00   0.50   24.00    -- -100.10  19.00 120.00  192
 15  ω   -113.00 -58.00   0.50   24.00    -- -100.10  72.00-180.00  110
 16  ω   -108.00 -49.00   0.50   24.00    -- -100.10  72.00  90.00  118
 17  ω    -80.00 -12.00   0.50   24.00    -- -100.10  57.00 -60.00  136
 18  ω    -98.00 -59.00   0.50   24.00    -- -100.10  72.00  30.00   78
 19  ω    -64.00 -29.00   0.50   24.00    -- -100.10  72.00 -30.00   70
 20  ω   -181.00-151.00   0.50   24.00    -- -100.10 -19.00-180.00   60
 21  ω   -109.00 -29.00   0.50   24.00    -- -100.10  72.00 150.00  160
 22  ω    -98.00 -71.00   0.50   24.00    -- -100.10  72.00 -90.00   54
 23  ω   -167.00 -11.00   0.50   24.00    -- -100.10   0.00-180.00  312
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0597508000
_diffrn_orient_matrix_UB_12      0.0295941000
_diffrn_orient_matrix_UB_13      -0.0243266000
_diffrn_orient_matrix_UB_21      -0.0241648000
_diffrn_orient_matrix_UB_22      0.0148743000
_diffrn_orient_matrix_UB_23      -0.0666001000
_diffrn_orient_matrix_UB_31      -0.0415712000
_diffrn_orient_matrix_UB_32      0.0730798000
_diffrn_orient_matrix_UB_33      -0.0073456000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9399
_reflns_number_total             35965
_reflns_odcompleteness_completeness 98.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2005
_refine_ls_number_reflns         35965
_refine_ls_number_restraints     427
_refine_ls_R_factor_all          0.2504
_refine_ls_R_factor_gt           0.1121
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3009
_refine_ls_wR_factor_ref         0.3840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C04F-C04W = C04W-C058 = C058-C05S = C05S-C064
 1.52 with sigma of 0.01
 C04S-C04Z = C04Z-C05L = C05L-C05Y = C05L-C18
 1.52 with sigma of 0.01
 C03N-C04U = C04U-C3 = C3-C12 = C3-C14
 1.52 with sigma of 0.01
 C029-C04V = C04V-C04N = C04N-C0AA = C04N-C4
 1.52 with sigma of 0.01
 C03X-C03O = C03O-C05P = C05P-C21 = C21-C05J
 1.52 with sigma of 0.01
 C03Q-C057 = C057-C05T
 1.52 with sigma of 0.01
 C03O-C22 = C22-C05R
 1.52 with sigma of 0.01
 C03Q-C04L = C04L-C05G
 1.52 with sigma of 0.01
 C05K-C04R = C04R-C05E = C05E-C05B = C05B-C5 = C5-C05D
 1.52 with sigma of 0.01
 C04R-C11 = C11-C16
 1.52 with sigma of 0.01
 C04F-C05U = C05U-C060
 1.52 with sigma of 0.01
 C03Y-C056 = C056-C061 = C061-C19 = C19-C20
 1.52 with sigma of 0.01
 C03Y-C053 = C053-C05M
 1.52 with sigma of 0.01
 Cl2-C1
 1.74 with sigma of 0.02
 C1-C2 = C1-C9 = C8-C9
 1.39 with sigma of 0.02
 C2-C6 = C7-C8
 1.4 with sigma of 0.02
 C6-C7
 1.36 with sigma of 0.02
 C04Z-C18
 2.45 with sigma of 0.01
 C6-C8
 2.39 with sigma of 0.04
 C1-C6 = C2-C7
 2.4 with sigma of 0.04
 Cl2-C9
 2.71 with sigma of 0.04
 C1-C8
 2.38 with sigma of 0.04
 C7-C9
 2.43 with sigma of 0.04
 Cl2-C2
 2.7 with sigma of 0.04
 C1-C6 \\sim C6-C8 \\sim C2-C9 \\sim C2-C7 \\sim C7-C9 \\sim C1-C8
 with sigma of 0.02
 Cl2-C2 \\sim Cl2-C9
 with sigma of 0.02
 C1-C2 \\sim C2-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C1
 with sigma of 0.02
3. Restrained planarity
 Cl2, C1, C2, C6, C7, C8, C9
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim C1 \\sim C2 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C04Z) \\sim Ueq, Uanis(C05L) \\sim Ueq, Uanis(C05Y) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03X) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C05P) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C05J) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C03Q) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C05T) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04K) \\sim Ueq, Uanis(C059) \\sim Ueq, Uanis(C055) \\sim Ueq,
Uanis(C05F) \\sim Ueq, Uanis(C05W) \\sim Ueq, Uanis(C05N) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C056) \\sim Ueq, Uanis(C061) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C05K) \\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04V) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04U) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C14)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C05U) \\sim Ueq, Uanis(C060) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C05E) \\sim Ueq, Uanis(C05B) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C05D)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C05R) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl2, C1, C2, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C03O(H03O), C03Q(H03Q), C03Y(H03Y), C04F(H04F), C04N(H04N), C04R(H04R),
 C05L(H05O), C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C037(H03A,H03B), C03C(H03D,H03E), C03X(H03F,H03I), C04L(H04A,H04B), C04T(H04H,
 H04I), C04U(H04J,H04K), C04V(H04L,H04Q), C04W(H04S,H04T), C04Z(H04C,H04D),
 C053(H05A,H05B), C056(H05C,H05D), C057(H05E,H05G), C058(H05P,H05Q), C05B(H05H,
 H05I), C05E(H05J,H05K), C05K(H05L,H05M), C05P(H05R,H05S), C05S(H05T,H05U),
 C05U(H05V,H05X), C061(H06A,H06B), C5(H5A,H5B), C11(H11A,H11B), C19(H19A,H19B),
 C21(H21A,H21B), C22(H22A,H22B)
6.c Aromatic/amide H refined with riding coordinates:
 C011(H011), C01B(H01B), C01G(H01G), C01P(H01P), C01W(H01W), C01Z(H01Z),
 C022(H022), C02E(H02E), C02V(H02V), C02W(H02W), C02X(H02X), C032(H032),
 C035(H035), C039(H039), C03A(H03C), C03G(H03G), C03H(H03H), C03J(H03J),
 C03L(H03L), C03S(H03S), C03T(H03T), C03U(H03U), C03V(H03V), C040(H040),
 C042(H042), C048(H048), C04C(H04E), C04G(H04G), C05N(H05N), C05W(H05W),
 C05F(H05F), C055(H055), C059(H059), C04M(H04M), C04O(H04O), C04P(H04P),
 C04X(H04X), C050(H050), C051(H051), C054(H054), C2(H2), C6(H6), C7(H7), C8(H8),
  C9(H9)
6.d Fitted hexagon refined as free rotating group:
 C04K(C05N,C05W,C05F,C055,C059)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.12519(10) 0.76283(9) 0.60173(10) 0.1009(7) Uani 1 1 d . . . . .
S002 S 0.16391(10) 0.82314(10) 0.72747(10) 0.1006(6) Uani 1 1 d . . . . .
S003 S 0.26021(10) 0.21018(10) 0.72145(11) 0.1068(7) Uani 1 1 d . . . . .
S004 S 0.21611(10) 0.02882(10) 0.79508(10) 0.1012(7) Uani 1 1 d . . . . .
S005 S 0.26953(9) 0.63463(11) 0.75598(10) 0.1033(7) Uani 1 1 d . . . . .
S006 S 0.36665(9) 0.25872(10) 0.82527(10) 0.1003(6) Uani 1 1 d . . . . .
S007 S 0.23946(10) 0.58282(10) 0.61150(11) 0.1071(7) Uani 1 1 d . . . . .
S008 S 0.30727(9) 0.48396(11) 0.77217(11) 0.1060(7) Uani 1 1 d . . . . .
S009 S 0.24859(10) 0.36352(10) 0.66394(11) 0.1114(7) Uani 1 1 d . . . . .
S00A S 0.30809(10) 0.08542(11) 0.89960(10) 0.1063(7) Uani 1 1 d . . . . .
S00B S 0.67222(10) 0.35059(12) 0.80796(12) 0.1272(8) Uani 1 1 d . . . . .
S00C S 0.58595(12) 0.41497(14) 0.62855(13) 0.1335(9) Uani 1 1 d . . . . .
O00E O 0.1276(3) 0.8963(3) 0.5525(2) 0.1074(16) Uani 1 1 d . . . . .
O00F O 0.4776(2) 0.2938(3) 0.7910(2) 0.1004(16) Uani 1 1 d . . . . .
O00G O 0.3505(3) -0.0512(3) 0.9169(3) 0.120(2) Uani 1 1 d . . . . .
O00H O 0.1199(3) -0.0257(3) 0.8582(3) 0.1202(18) Uani 1 1 d . . . . .
O00I O 0.0509(3) 0.8856(4) 0.7628(3) 0.1239(19) Uani 1 1 d . . . . .
O00J O 0.5030(3) 0.5529(3) 0.7402(3) 0.141(2) Uani 1 1 d . . . . .
F00K F 0.1251(3) 1.1639(3) 0.4629(3) 0.163(2) Uani 1 1 d . . . . .
O00L O 0.4665(3) 0.2610(3) 0.6385(2) 0.1188(18) Uani 1 1 d . . . . .
F00M F 0.0148(3) 1.2189(2) 0.4997(2) 0.161(2) Uani 1 1 d . . . . .
F00N F 0.4349(3) -0.3214(3) 0.9677(3) 0.171(2) Uani 1 1 d . . . . .
F00O F -0.1600(3) 1.1392(3) 0.7949(3) 0.175(2) Uani 1 1 d . . . . .
O00P O 0.3623(3) 0.5315(3) 0.5967(3) 0.135(2) Uani 1 1 d . . . . .
F00Q F 0.3394(3) -0.3691(3) 1.0381(3) 0.175(2) Uani 1 1 d . . . . .
F00R F -0.0582(3) -0.1440(4) 0.9959(3) 0.193(3) Uani 1 1 d . . . . .
C00S C 0.2572(4) -0.0557(4) 0.8003(4) 0.093(2) Uani 1 1 d . . . . .
N00T N 0.3344(4) -0.2812(4) 0.8476(3) 0.114(2) Uani 1 1 d . . . . .
C00U C 0.3285(4) 0.0131(4) 0.7415(4) 0.104(3) Uani 1 1 d . . . . .
C00V C 0.4832(4) 0.3496(5) 0.7910(3) 0.089(2) Uani 1 1 d . . . . .
C00W C 0.6246(4) 0.2373(4) 0.8460(4) 0.093(2) Uani 1 1 d . . . . .
C00X C 0.2387(4) 0.7878(4) 0.7060(4) 0.096(2) Uani 1 1 d . . . . .
F00Y F -0.1678(3) 1.0073(3) 0.8402(3) 0.182(2) Uani 1 1 d . . . . .
C00Z C 0.1224(4) 0.6771(4) 0.6304(4) 0.102(2) Uani 1 1 d . . . . .
C010 C 0.5479(4) 0.3621(4) 0.7984(3) 0.092(2) Uani 1 1 d . . . . .
C011 C 0.3150(4) -0.0525(4) 0.7682(4) 0.112(3) Uani 1 1 d . . . . .
H011 H 0.342985 -0.091884 0.764951 0.134 Uiso 1 1 calc R U . . .
C012 C 0.2837(5) -0.2737(4) 0.8668(4) 0.107(3) Uani 1 1 d . . . . .
C013 C 0.4979(4) 0.4948(5) 0.7573(4) 0.103(2) Uani 1 1 d . . . . .
C014 C 0.2734(4) 0.8343(4) 0.6722(4) 0.093(2) Uani 1 1 d . . . . .
C015 C 0.0410(4) 0.9480(5) 0.7473(5) 0.108(3) Uani 1 1 d . . . . .
C016 C -0.0204(4) 0.9826(5) 0.5984(4) 0.106(3) Uani 1 1 d . . . . .
C017 C 0.3351(4) 0.7224(4) 0.6892(4) 0.091(2) Uani 1 1 d . . . . .
C018 C 0.1780(4) 0.9067(4) 0.6896(4) 0.097(2) Uani 1 1 d . . . . .
C019 C 0.3857(4) 0.4678(5) 0.6129(4) 0.106(3) Uani 1 1 d . . . . .
C01A C 0.3476(4) 0.6019(4) 0.7345(4) 0.100(2) Uani 1 1 d . . . . .
C01B C 0.3772(4) 0.6553(4) 0.6998(4) 0.102(2) Uani 1 1 d . . . . .
H01B H 0.419246 0.647590 0.685523 0.122 Uiso 1 1 calc R U . . .
C01C C 0.2763(4) 0.0611(4) 0.7533(4) 0.101(2) Uani 1 1 d . . . . .
C01D C 0.1894(4) -0.1360(5) 0.8646(4) 0.100(2) Uani 1 1 d . . . . .
C01E C 0.2929(4) 0.1276(4) 0.7267(4) 0.096(2) Uani 1 1 d . . . . .
C01F C 0.3157(5) -0.0873(5) 0.9484(5) 0.108(3) Uani 1 1 d . . . . .
C01G C 0.2399(4) 0.9008(4) 0.6627(4) 0.103(2) Uani 1 1 d . . . . .
H01G H 0.256114 0.938957 0.640688 0.124 Uiso 1 1 calc R U . . .
C01H C 0.0790(5) 0.9346(4) 0.5652(4) 0.110(3) Uani 1 1 d . . . . .
C01I C 0.0233(4) 0.9177(4) 0.5990(4) 0.092(2) Uani 1 1 d . . . . .
C01J C 0.0477(3) 0.7876(4) 0.6272(4) 0.100(2) Uani 1 1 d . . . . .
C01K C 0.4583(4) 0.4364(5) 0.6182(4) 0.109(3) Uani 1 1 d . . . . .
C01L C 0.3499(4) 0.1195(4) 0.6976(4) 0.104(2) Uani 1 1 d . . . . .
C01M C 0.3253(4) 0.3086(4) 0.6626(4) 0.103(3) Uani 1 1 d . . . . .
C01N C 0.3300(4) 0.3453(4) 0.8156(4) 0.106(3) Uani 1 1 d . . . . .
C01O C 0.3692(3) 0.5276(4) 0.7536(3) 0.090(2) Uani 1 1 d . . . . .
C01P C 0.1388(4) 0.9714(4) 0.6867(3) 0.098(2) Uani 1 1 d . . . . .
H01P H 0.155740 1.008520 0.662952 0.117 Uiso 1 1 calc R U . . .
C01Q C 0.2790(5) -0.1871(4) 1.0043(5) 0.112(3) Uani 1 1 d . . . . .
C01R C -0.0167(4) 0.9929(6) 0.7628(5) 0.116(3) Uani 1 1 d . . . . .
C01S C 0.1310(4) -0.0898(5) 0.8778(4) 0.104(3) Uani 1 1 d . . . . .
C01T C 0.6075(4) 0.3118(4) 0.8187(4) 0.098(2) Uani 1 1 d . . . . .
C01U C 0.0101(4) 1.0395(5) 0.5636(4) 0.101(2) Uani 1 1 d . . . . .
C01V C 0.3607(4) 0.4032(4) 0.7900(4) 0.089(2) Uani 1 1 d . . . . .
C01W C 0.2406(4) -0.1176(4) 0.8296(4) 0.098(2) Uani 1 1 d . . . . .
H01W H 0.270393 -0.155056 0.824863 0.117 Uiso 1 1 calc R U . . .
C01X C 0.2769(4) 0.7174(4) 0.7173(3) 0.092(2) Uani 1 1 d . . . . .
N01Y N 0.1731(5) 1.1302(5) 0.6138(4) 0.133(3) Uani 1 1 d . . . . .
C01Z C 0.5830(4) 0.2012(5) 0.8887(4) 0.110(3) Uani 1 1 d . . . . .
H01Z H 0.544822 0.227885 0.897738 0.132 Uiso 1 1 calc R U . . .
C020 C 0.0714(5) 1.0114(4) 0.5447(4) 0.098(2) Uani 1 1 d . . . . .
C021 C 0.3408(4) 0.7940(4) 0.6626(5) 0.106(3) Uani 1 1 d . . . . .
C022 C 0.0123(4) 0.8536(4) 0.6233(4) 0.110(3) Uani 1 1 d . . . . .
H022 H -0.027872 0.853504 0.641431 0.132 Uiso 1 1 calc R U . . .
C023 C 0.3715(4) 0.3473(4) 0.6452(4) 0.098(2) Uani 1 1 d . . . . .
C024 C 0.1267(7) 1.1264(5) 0.6399(6) 0.123(4) Uani 1 1 d . . . . .
C025 C 0.1791(4) -0.2056(5) 0.8942(4) 0.110(3) Uani 1 1 d . . . . .
F026 F -0.0036(4) -0.2761(4) 1.0182(4) 0.212(3) Uani 1 1 d . . . . .
C027 C 0.2295(4) 0.4986(4) 0.6439(4) 0.102(3) Uani 1 1 d . . . . .
C028 C 0.0812(5) 0.9913(5) 0.7113(4) 0.107(3) Uani 1 1 d . . . . .
C029 C 0.3748(5) 0.0461(4) 0.7012(4) 0.116(3) Uani 1 1 d D . . . .
C02A C 0.1750(5) -0.1322(5) 1.0385(5) 0.117(3) Uani 1 1 d . . . . .
C02B C 0.2984(4) 0.2343(4) 0.8592(4) 0.099(2) Uani 1 1 d . . . . .
C02C C 0.5056(4) 0.4716(5) 0.6092(4) 0.110(3) Uani 1 1 d . . . . .
C02D C 0.2785(4) 0.1712(4) 0.8871(4) 0.107(3) Uani 1 1 d . . . . .
C02E C 0.6820(4) 0.1957(5) 0.8357(4) 0.116(3) Uani 1 1 d . . . . .
H02E H 0.710859 0.215943 0.808361 0.139 Uiso 1 1 calc R U . . .
C02F C 0.1638(4) 0.6135(4) 0.6328(4) 0.101(2) Uani 1 1 d . . . . .
C02G C 0.0673(6) 1.1257(5) 0.6713(5) 0.113(3) Uani 1 1 d . . . . .
C02H C 0.2511(4) -0.0637(5) 0.9719(4) 0.107(3) Uani 1 1 d . . . . .
C02I C 0.4861(4) 0.3623(4) 0.6391(4) 0.103(2) Uani 1 1 d . . . . .
C02J C 0.3462(4) 0.4184(4) 0.6348(4) 0.100(2) Uani 1 1 d . . . . .
C02K C 0.3256(4) 0.2372(4) 0.6801(3) 0.096(2) Uani 1 1 d . . . . .
C02L C 0.2283(5) -0.1263(5) 1.0071(4) 0.108(3) Uani 1 1 d . . . . .
C02M C 0.4244(4) 0.4110(4) 0.7800(3) 0.091(2) Uani 1 1 d . . . . .
C02N C -0.0770(5) 0.9900(5) 0.6261(5) 0.119(3) Uani 1 1 d . . . . .
C02O C 0.0888(5) -0.1321(6) 0.9161(5) 0.112(3) Uani 1 1 d . . . . .
C02P C 0.2369(4) 0.0658(5) 0.9375(4) 0.101(2) Uani 1 1 d . . . . .
C02Q C 0.4308(4) 0.4781(4) 0.7614(4) 0.098(2) Uani 1 1 d . . . . .
C02R C 0.0469(4) 1.0662(5) 0.7020(5) 0.115(3) Uani 1 1 d . . . . .
C02S C 0.3289(5) -0.1621(5) 0.9670(5) 0.116(3) Uani 1 1 d . . . . .
C02T C 0.2223(5) -0.2678(5) 0.8954(4) 0.113(3) Uani 1 1 d . . . . .
N02U N -0.1329(5) 0.8942(6) 0.6896(6) 0.183(5) Uani 1 1 d . . . . .
C02V C 0.2209(4) 0.0026(5) 0.9649(4) 0.105(2) Uani 1 1 d . . . . .
H02V H 0.180338 0.006711 0.982304 0.126 Uiso 1 1 calc R U . . .
C02W C 0.5956(4) 0.1316(5) 0.9165(4) 0.112(3) Uani 1 1 d . . . . .
H02W H 0.565548 0.111153 0.941910 0.134 Uiso 1 1 calc R U . . .
C02X C 0.1124(5) 1.0503(5) 0.5119(5) 0.124(3) Uani 1 1 d . . . . .
H02X H 0.153074 1.031184 0.500114 0.149 Uiso 1 1 calc R U . . .
C02Y C 0.6051(5) 0.2740(6) 0.6677(5) 0.116(3) Uani 1 1 d . . . . .
C02Z C 0.2505(4) 0.2895(5) 0.8628(5) 0.122(3) Uani 1 1 d . . . . .
C030 C 0.0646(4) 0.6662(4) 0.6579(4) 0.116(3) Uani 1 1 d . . . . .
C032 C 0.6563(5) 0.0894(5) 0.9062(5) 0.115(3) Uani 1 1 d . . . . .
H032 H 0.667395 0.041127 0.926133 0.138 Uiso 1 1 calc R U . . .
C033 C 0.0872(7) 1.1220(5) 0.4975(5) 0.136(4) Uani 1 1 d . . . . .
C034 C 0.5544(4) 0.4315(4) 0.7788(4) 0.104(2) Uani 1 1 d . . . . .
C035 C 0.3694(4) 0.1824(4) 0.6731(4) 0.114(3) Uani 1 1 d . . . . .
H035 H 0.408576 0.185974 0.653993 0.137 Uiso 1 1 calc R U . . .
N036 N -0.1481(4) 1.1109(5) 0.6238(5) 0.172(4) Uani 1 1 d . . . . .
C037 C 0.3931(4) 0.8060(4) 0.6989(4) 0.107(2) Uani 1 1 d . . . . .
H03A H 0.383260 0.790582 0.741940 0.128 Uiso 1 1 calc R U . . .
H03B H 0.388291 0.855735 0.683820 0.128 Uiso 1 1 calc R U . . .
C038 C -0.1071(6) 0.9357(8) 0.6618(7) 0.138(4) Uani 1 1 d . . . . .
C039 C 0.1694(4) 0.4963(4) 0.6692(4) 0.101(2) Uani 1 1 d . . . . .
H039 H 0.155712 0.455915 0.688928 0.122 Uiso 1 1 calc R U . . .
C03A C 0.6970(5) 0.1218(5) 0.8668(5) 0.122(3) Uani 1 1 d . . . . .
H03C H 0.736348 0.094880 0.859772 0.146 Uiso 1 1 calc R U . . .
C03B C -0.1171(4) 1.0590(5) 0.6237(5) 0.137(3) Uani 1 1 d . . . . .
C03C C 0.3515(5) 0.8226(4) 0.5916(5) 0.131(3) Uani 1 1 d . . . . .
H03D H 0.352547 0.870864 0.578326 0.157 Uiso 1 1 calc R U . . .
H03E H 0.394624 0.796567 0.585807 0.157 Uiso 1 1 calc R U . . .
C03D C 0.1330(4) 0.5614(4) 0.6611(4) 0.110(3) Uani 1 1 d . . . . .
C03E C 0.4428(4) 0.3182(5) 0.6417(4) 0.105(2) Uani 1 1 d . . . . .
C03F C 0.1175(5) -0.1995(6) 0.9252(5) 0.112(3) Uani 1 1 d . . . . .
C03G C -0.0673(5) 0.9738(5) 0.7968(5) 0.135(3) Uani 1 1 d . . . . .
H03G H -0.068493 0.927397 0.813756 0.162 Uiso 1 1 calc R U . . .
C03H C 0.2699(4) 0.3521(5) 0.8383(4) 0.119(3) Uani 1 1 d . . . . .
H03H H 0.243593 0.394178 0.837865 0.143 Uiso 1 1 calc R U . . .
C03I C 0.6208(4) 0.4335(4) 0.7778(4) 0.124(3) Uani 1 1 d . . . . .
C03J C -0.0112(6) 1.1109(5) 0.5500(4) 0.122(4) Uani 1 1 d . . . . .
H03J H -0.050504 1.130378 0.563472 0.146 Uiso 1 1 calc R U . . .
C03K C 0.2783(4) 0.4368(4) 0.6434(4) 0.100(2) Uani 1 1 d . . . . .
C03L C 0.0231(4) 0.7297(4) 0.6557(4) 0.116(3) Uani 1 1 d . . . . .
H03L H -0.018059 0.732762 0.672163 0.140 Uiso 1 1 calc R U . . .
C03M C -0.0123(4) 1.0612(5) 0.7380(4) 0.110(3) Uani 1 1 d . . . . .
C03N C 0.0613(5) 0.5888(5) 0.6833(7) 0.151(4) Uani 1 1 d D . . . .
C03O C 0.4584(5) 0.0052(5) 0.7981(5) 0.138(3) Uani 1 1 d D U . . .
H03O H 0.416277 0.014240 0.816676 0.166 Uiso 1 1 calc R U . . .
N03P N 0.0873(5) -0.0269(5) 1.0520(5) 0.183(5) Uani 1 1 d . . . . .
C03Q C 0.4685(5) 0.7689(5) 0.6964(4) 0.130(3) Uani 1 1 d D U . . .
H03Q H 0.469056 0.740107 0.672712 0.156 Uiso 1 1 calc R U . . .
C03R C 0.0257(5) 1.1901(5) 0.6657(4) 0.128(3) Uani 1 1 d . . . . .
C03S C -0.0616(5) 1.1125(5) 0.7463(5) 0.132(3) Uani 1 1 d . . . . .
H03S H -0.061900 1.159230 0.727977 0.158 Uiso 1 1 calc R U . . .
C03T C 0.4678(5) 0.5956(7) 0.5264(5) 0.122(3) Uani 1 1 d . . . . .
H03T H 0.440696 0.579536 0.507479 0.146 Uiso 1 1 calc R U . . .
C03U C 0.3833(5) -0.2075(5) 0.9567(5) 0.137(4) Uani 1 1 d . . . . .
H03U H 0.418050 -0.191921 0.935403 0.164 Uiso 1 1 calc R U . . .
C03V C 0.0309(6) -0.1096(6) 0.9374(5) 0.127(3) Uani 1 1 d . . . . .
H03V H 0.012854 -0.062872 0.929988 0.153 Uiso 1 1 calc R U . . .
C03W C 0.3837(6) -0.2731(7) 0.9783(6) 0.140(4) Uani 1 1 d . . . . .
C03X C 0.4464(5) 0.0110(5) 0.7332(5) 0.138(3) Uani 1 1 d D U . . .
H03F H 0.459794 -0.035550 0.733494 0.166 Uiso 1 1 calc R U . . .
H03I H 0.475805 0.036738 0.707607 0.166 Uiso 1 1 calc R U . . .
C03Y C 0.2969(5) 0.8186(4) 0.5489(5) 0.130(3) Uani 1 1 d D . . . .
H03Y H 0.255018 0.823964 0.568499 0.156 Uiso 1 1 calc R U . . .
C03Z C 0.5559(4) 0.3435(5) 0.6458(4) 0.116(3) Uani 1 1 d . . . . .
C040 C 0.2827(5) -0.2560(5) 1.0273(4) 0.124(3) Uani 1 1 d . . . . .
H040 H 0.249317 -0.272945 1.050120 0.149 Uiso 1 1 calc R U . . .
C041 C 0.0281(7) 1.1501(6) 0.5164(6) 0.142(5) Uani 1 1 d . . . . .
C042 C 0.5918(5) 0.2164(6) 0.7084(5) 0.148(4) Uani 1 1 d . . . . .
H042 H 0.550901 0.219836 0.725254 0.177 Uiso 1 1 calc R U . . .
C043 C 0.2176(5) 0.1865(5) 0.9104(5) 0.133(3) Uani 1 1 d . . . . .
C044 C -0.1100(6) 1.0906(7) 0.7833(6) 0.147(4) Uani 1 1 d . . . . .
N045 N 0.1447(5) -0.2441(5) 1.1024(5) 0.169(4) Uani 1 1 d . . . . .
C046 C 0.0003(6) -0.1595(8) 0.9703(6) 0.152(4) Uani 1 1 d . . . . .
C047 C 0.5072(5) 0.5483(6) 0.5834(6) 0.130(3) Uani 1 1 d . . . . .
C048 C 0.1928(5) 0.1266(5) 0.9393(5) 0.142(3) Uani 1 1 d . . . . .
H048 H 0.152421 0.127524 0.957080 0.170 Uiso 1 1 calc R U . . .
C049 C 0.1244(6) -0.0703(6) 1.0448(5) 0.140(3) Uani 1 1 d . . . . .
C04A C 0.2079(5) -0.3342(6) 0.9289(5) 0.131(3) Uani 1 1 d . . . . .
N04B N -0.0037(4) 1.2420(5) 0.6592(4) 0.164(3) Uani 1 1 d . . . . .
C04C C 0.0857(6) -0.2503(6) 0.9599(5) 0.138(3) Uani 1 1 d . . . . .
H04E H 0.102933 -0.297166 0.967497 0.166 Uiso 1 1 calc R U . . .
C04D C 0.0261(6) -0.2256(8) 0.9826(6) 0.160(4) Uani 1 1 d . . . . .
C04E C -0.1165(5) 1.0243(7) 0.8056(6) 0.146(4) Uani 1 1 d . . . . .
C04F C 0.1092(8) 0.5613(6) 0.7934(7) 0.186(6) Uani 1 1 d D . . . .
H04F H 0.152766 0.550639 0.777553 0.223 Uiso 1 1 calc R U . . .
C04G C 0.4695(6) 0.6650(6) 0.4991(5) 0.137(4) Uani 1 1 d . . . . .
H04G H 0.444708 0.694975 0.461907 0.165 Uiso 1 1 calc R U . . .
C04H C 0.1576(6) -0.1954(6) 1.0750(6) 0.142(4) Uani 1 1 d . . . . .
C04I C 0.3374(7) -0.3010(6) 1.0162(5) 0.138(4) Uani 1 1 d . . . . .
N04J N 0.1994(5) -0.3894(5) 0.9564(5) 0.174(4) Uani 1 1 d . . . . .
C04K C 0.6554(4) 0.4901(4) 0.7590(4) 0.148(4) Uani 1 1 d G U . . .
C05N C 0.6972(5) 0.4933(5) 0.7117(4) 0.178(5) Uani 1 1 d G U . . .
H05N H 0.704496 0.459556 0.695170 0.214 Uiso 1 1 calc R U . . .
C05W C 0.7282(4) 0.5471(6) 0.6890(4) 0.235(6) Uani 1 1 d G U . . .
H05W H 0.756180 0.549269 0.657293 0.282 Uiso 1 1 calc R U . . .
C05F C 0.7173(5) 0.5976(4) 0.7137(5) 0.229(6) Uani 1 1 d G U . . .
H05F H 0.738032 0.633553 0.698467 0.274 Uiso 1 1 calc R U . . .
C055 C 0.6755(5) 0.5943(4) 0.7610(5) 0.191(5) Uani 1 1 d G U . . .
H055 H 0.668200 0.628124 0.777518 0.229 Uiso 1 1 calc R U . . .
C059 C 0.6445(4) 0.5406(6) 0.7837(4) 0.201(5) Uani 1 1 d G U . . .
H059 H 0.616515 0.538411 0.815397 0.242 Uiso 1 1 calc R U . . .
C04L C 0.5084(5) 0.8214(5) 0.6629(6) 0.183(5) Uani 1 1 d D . . . .
H04A H 0.485999 0.851737 0.622326 0.220 Uiso 1 1 calc R U . . .
H04B H 0.509131 0.850169 0.685957 0.220 Uiso 1 1 calc R U . . .
C04M C 0.5082(7) 0.6881(7) 0.5280(8) 0.163(5) Uani 1 1 d . . . . .
H04M H 0.507521 0.734976 0.511456 0.195 Uiso 1 1 calc R U . . .
C04N C 0.3849(9) 0.0901(7) 0.5726(7) 0.249(7) Uani 1 1 d D U . . .
H04N H 0.416823 0.108894 0.586311 0.299 Uiso 1 1 calc R U . . .
C04O C 0.5473(8) 0.6450(9) 0.5797(7) 0.172(5) Uani 1 1 d . . . . .
H04O H 0.574664 0.662871 0.596431 0.206 Uiso 1 1 calc R U . . .
C04P C 0.6381(6) 0.1506(6) 0.7265(6) 0.165(4) Uani 1 1 d . . . . .
H04P H 0.627335 0.110691 0.753655 0.198 Uiso 1 1 calc R U . . .
C04R C 0.1191(6) 0.2996(6) 0.8043(6) 0.166(4) Uani 1 1 d D U . . .
H04R H 0.152098 0.319094 0.778030 0.199 Uiso 1 1 calc R U . . .
C04S C 0.1933(5) 0.2614(5) 0.9009(6) 0.158(4) Uani 1 1 d D . . . .
C04T C 0.0586(9) 0.5588(6) 0.7508(8) 0.218(8) Uani 1 1 d . . . . .
H04H H 0.059856 0.510232 0.762539 0.262 Uiso 1 1 calc R U . . .
H04I H 0.015329 0.581415 0.759516 0.262 Uiso 1 1 calc R U . . .
C04U C 0.0020(5) 0.5810(5) 0.6497(5) 0.152(4) Uani 1 1 d D U . . .
H04J H 0.003435 0.531940 0.666379 0.182 Uiso 1 1 calc R U . . .
H04K H -0.038660 0.604869 0.661561 0.182 Uiso 1 1 calc R U . . .
C04V C 0.3694(6) 0.0441(5) 0.6349(5) 0.177(4) Uani 1 1 d D U . . .
H04L H 0.395617 -0.002261 0.640510 0.212 Uiso 1 1 calc R U . . .
H04Q H 0.323486 0.044341 0.628654 0.212 Uiso 1 1 calc R U . . .
C04W C 0.0999(5) 0.6307(5) 0.7994(5) 0.158(4) Uani 1 1 d D . . . .
H04S H 0.137900 0.627564 0.824543 0.190 Uiso 1 1 calc R U . . .
H04T H 0.099853 0.666302 0.758645 0.190 Uiso 1 1 calc R U . . .
C04X C 0.5490(6) 0.5740(8) 0.6102(7) 0.181(5) Uani 1 1 d . . . . .
H04X H 0.576425 0.545363 0.646202 0.217 Uiso 1 1 calc R U . . .
C04Z C 0.1853(5) 0.2731(6) 0.9609(6) 0.174(5) Uani 1 1 d D U . . .
H04C H 0.141701 0.267514 0.973398 0.209 Uiso 1 1 calc R U . . .
H04D H 0.183346 0.321660 0.950247 0.209 Uiso 1 1 calc R U . . .
C050 C 0.6660(6) 0.2710(6) 0.6421(6) 0.171(5) Uani 1 1 d . . . . .
H050 H 0.674530 0.310481 0.612003 0.205 Uiso 1 1 calc R U . . .
C051 C 0.7165(7) 0.2039(9) 0.6637(7) 0.180(5) Uani 1 1 d . . . . .
H051 H 0.759262 0.200850 0.650636 0.216 Uiso 1 1 calc R U . . .
C053 C 0.3100(6) 0.7499(5) 0.5394(6) 0.187(5) Uani 1 1 d D . . . .
H05A H 0.352750 0.742837 0.522241 0.224 Uiso 1 1 calc R U . . .
H05B H 0.314418 0.712416 0.579849 0.224 Uiso 1 1 calc R U . . .
C054 C 0.6998(8) 0.1465(8) 0.7031(7) 0.181(6) Uani 1 1 d . . . . .
H054 H 0.730509 0.103297 0.714665 0.217 Uiso 1 1 calc R U . . .
C056 C 0.2867(7) 0.8784(6) 0.4872(5) 0.186(5) Uani 1 1 d D U . . .
H05C H 0.267682 0.920809 0.493785 0.223 Uiso 1 1 calc R U . . .
H05D H 0.253595 0.873556 0.462012 0.223 Uiso 1 1 calc R U . . .
C057 C 0.4964(6) 0.7195(6) 0.7632(5) 0.180(4) Uani 1 1 d D U . . .
H05E H 0.467329 0.688915 0.778365 0.216 Uiso 1 1 calc R U . . .
H05G H 0.539106 0.690485 0.759959 0.216 Uiso 1 1 calc R U . . .
C058 C 0.0382(5) 0.6535(6) 0.8272(6) 0.210(6) Uani 1 1 d D . . . .
H05P H 0.040106 0.620501 0.869524 0.252 Uiso 1 1 calc R U . . .
H05Q H 0.000288 0.652722 0.804487 0.252 Uiso 1 1 calc R U . . .
C05B C 0.0600(7) 0.2088(7) 0.8290(6) 0.203(5) Uani 1 1 d D U . . .
H05H H 0.062135 0.211377 0.869125 0.244 Uiso 1 1 calc R U . . .
H05I H 0.019128 0.241926 0.806214 0.244 Uiso 1 1 calc R U . . .
C05D C 0.0006(9) 0.1071(11) 0.8758(9) 0.326(10) Uani 1 1 d D U . . .
C05E C 0.1161(7) 0.2326(6) 0.7961(6) 0.203(5) Uani 1 1 d D U . . .
H05J H 0.109564 0.242051 0.752504 0.244 Uiso 1 1 calc R U . . .
H05K H 0.157523 0.196751 0.813055 0.244 Uiso 1 1 calc R U . . .
C05G C 0.5795(6) 0.7871(7) 0.6556(8) 0.250(7) Uani 1 1 d D . . . .
C05J C 0.5590(8) -0.1303(9) 0.9753(9) 0.315(9) Uani 1 1 d D U . . .
C05K C 0.1288(7) 0.3019(7) 0.8659(6) 0.206(5) Uani 1 1 d D U . . .
H05L H 0.122623 0.350099 0.859998 0.247 Uiso 1 1 calc R U . . .
H05M H 0.094158 0.285449 0.890846 0.247 Uiso 1 1 calc R U . . .
C05L C 0.2335(9) 0.2315(7) 1.0183(7) 0.254(7) Uani 1 1 d D U . . .
H05O H 0.268588 0.205784 1.001108 0.305 Uiso 1 1 calc R U . . .
C05M C 0.2597(6) 0.7421(7) 0.4987(6) 0.187(5) Uani 1 1 d D . . . .
C05P C 0.5080(7) -0.0587(6) 0.8424(6) 0.232(6) Uani 1 1 d D U . . .
H05R H 0.550454 -0.059903 0.824522 0.278 Uiso 1 1 calc R U . . .
H05S H 0.494753 -0.098667 0.842266 0.278 Uiso 1 1 calc R U . . .
C05R C 0.4644(7) 0.0984(8) 0.8258(7) 0.232(6) Uani 1 1 d D U . . .
C05S C 0.0276(7) 0.7247(6) 0.8269(7) 0.226(7) Uani 1 1 d D . . . .
H05T H 0.026189 0.757474 0.784501 0.271 Uiso 1 1 calc R U . . .
H05U H 0.065603 0.725247 0.849655 0.271 Uiso 1 1 calc R U . . .
C05T C 0.5075(7) 0.7426(9) 0.8146(8) 0.241(7) Uani 1 1 d D U . . .
C05U C 0.1117(9) 0.5035(8) 0.8584(7) 0.264(7) Uani 1 1 d D U . . .
H05V H 0.070934 0.515824 0.876912 0.317 Uiso 1 1 calc R U . . .
H05X H 0.113091 0.460407 0.853701 0.317 Uiso 1 1 calc R U . . .
C05Y C 0.2287(9) 0.1701(8) 1.0814(7) 0.269(7) Uani 1 1 d D U . . .
C060 C 0.1714(9) 0.4906(8) 0.9028(8) 0.256(7) Uani 1 1 d D U . . .
C061 C 0.3455(8) 0.8889(9) 0.4498(7) 0.252(7) Uani 1 1 d D U . . .
H06A H 0.361980 0.850515 0.436934 0.303 Uiso 1 1 calc R U . . .
H06B H 0.381113 0.890828 0.474452 0.303 Uiso 1 1 calc R U . . .
C064 C -0.0366(6) 0.7500(8) 0.8552(7) 0.239(7) Uani 1 1 d D . . . .
C4 C 0.3325(8) 0.1590(9) 0.5364(7) 0.256(7) Uani 1 1 d D U . . .
C3 C -0.0042(8) 0.6062(8) 0.5803(6) 0.212(6) Uani 1 1 d D U . . .
H3 H 0.006143 0.651470 0.564290 0.255 Uiso 1 1 calc R U . . .
C5 C 0.0544(7) 0.1384(7) 0.8392(6) 0.198(5) Uani 1 1 d D U . . .
H5A H 0.096850 0.106297 0.859049 0.238 Uiso 1 1 calc R U . . .
H5B H 0.050098 0.137453 0.798541 0.238 Uiso 1 1 calc R U . . .
C11 C 0.0489(8) 0.3518(10) 0.7797(9) 0.311(9) Uani 1 1 d D U . . .
H11A H 0.014316 0.331109 0.800712 0.374 Uiso 1 1 calc R U . . .
H11B H 0.046043 0.394025 0.786402 0.374 Uiso 1 1 calc R U . . .
C12 C 0.0411(9) 0.5617(12) 0.5486(9) 0.309(9) Uani 1 1 d D U . . .
C16 C 0.0415(10) 0.3678(9) 0.7108(9) 0.303(9) Uani 1 1 d D U . . .
C0AA C 0.4348(10) 0.0402(9) 0.5481(8) 0.319(9) Uani 1 1 d D U . . .
C19 C 0.3226(10) 0.9580(10) 0.3926(9) 0.332(10) Uani 1 1 d D U . . .
H19A H 0.285434 0.958732 0.367982 0.399 Uiso 1 1 calc R U . . .
H19B H 0.311399 0.998149 0.403595 0.399 Uiso 1 1 calc R U . . .
C20 C 0.3877(10) 0.9528(11) 0.3599(9) 0.308(9) Uani 1 1 d D U . . .
C18 C 0.2687(10) 0.2850(11) 1.0232(9) 0.346(11) Uani 1 1 d D U . . .
Cl2 Cl 0.44524(19) 0.32135(17) 0.94576(16) 0.2079(14) Uani 1 1 d D U . . .
C1 C 0.4328(5) 0.4076(4) 0.9300(3) 0.152(4) Uani 1 1 d D U . . .
C2 C 0.4864(5) 0.4354(5) 0.9164(6) 0.200(5) Uani 1 1 d D U . . .
H2 H 0.528118 0.407821 0.914876 0.240 Uiso 1 1 calc R U . . .
C6 C 0.4775(6) 0.5056(6) 0.9049(6) 0.202(5) Uani 1 1 d D U . . .
H6 H 0.513352 0.525265 0.896648 0.243 Uiso 1 1 calc R U . . .
C7 C 0.4162(7) 0.5441(5) 0.9061(7) 0.225(6) Uani 1 1 d D U . . .
H7 H 0.409476 0.591536 0.895962 0.270 Uiso 1 1 calc R U . . .
C8 C 0.3633(6) 0.5156(6) 0.9217(8) 0.237(7) Uani 1 1 d D U . . .
H8 H 0.322531 0.542051 0.926824 0.285 Uiso 1 1 calc R U . . .
C9 C 0.3712(5) 0.4473(5) 0.9297(5) 0.190(5) Uani 1 1 d D U . . .
H9 H 0.334682 0.428823 0.934765 0.228 Uiso 1 1 calc R U . . .
C14 C -0.0805(8) 0.6213(11) 0.5593(10) 0.326(9) Uani 1 1 d D U . . .
C21 C 0.5212(8) -0.0713(10) 0.9118(7) 0.274(8) Uani 1 1 d D U . . .
H21A H 0.476344 -0.058868 0.923585 0.329 Uiso 1 1 calc R U . . .
H21B H 0.539213 -0.032757 0.908070 0.329 Uiso 1 1 calc R U . . .
C22 C 0.4897(8) 0.0653(8) 0.7823(7) 0.283(8) Uani 1 1 d D U . . .
H22A H 0.537880 0.048663 0.787827 0.340 Uiso 1 1 calc R U . . .
H22B H 0.476540 0.097949 0.739807 0.340 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00Z 1.723(7) . ?
S001 C01J 1.738(7) . ?
S002 C00X 1.711(7) . ?
S002 C018 1.774(8) . ?
S003 C01E 1.697(7) . ?
S003 C02K 1.746(8) . ?
S004 C00S 1.765(7) . ?
S004 C01C 1.697(9) . ?
S005 C01A 1.749(7) . ?
S005 C01X 1.708(8) . ?
S006 C01N 1.756(8) . ?
S006 C02B 1.714(8) . ?
S007 C027 1.745(8) . ?
S007 C02F 1.694(7) . ?
S008 C01O 1.737(7) . ?
S008 C01V 1.711(7) . ?
S009 C01M 1.741(7) . ?
S009 C03K 1.734(7) . ?
S00A C02D 1.704(8) . ?
S00A C02P 1.772(8) . ?
S00B C01T 1.726(8) . ?
S00B C03I 1.714(8) . ?
S00C C02C 1.753(8) . ?
S00C C03Z 1.711(9) . ?
O00E C01H 1.246(10) . ?
O00F C00V 1.239(9) . ?
O00G C01F 1.223(10) . ?
O00H C01S 1.238(9) . ?
O00I C015 1.214(9) . ?
O00J C013 1.191(9) . ?
F00K C033 1.368(11) . ?
O00L C03E 1.240(8) . ?
F00M C041 1.335(11) . ?
F00N C03W 1.383(10) . ?
F00O C044 1.383(10) . ?
O00P C019 1.239(8) . ?
F00Q C04I 1.347(11) . ?
F00R C046 1.370(12) . ?
C00S C011 1.409(10) . ?
C00S C01W 1.375(10) . ?
N00T C012 1.138(10) . ?
C00U C011 1.410(11) . ?
C00U C01C 1.404(9) . ?
C00U C029 1.456(11) . ?
C00V C010 1.465(10) . ?
C00V C02M 1.502(9) . ?
C00W C01T 1.430(10) . ?
C00W C01Z 1.436(10) . ?
C00W C02E 1.381(10) . ?
C00X C014 1.372(10) . ?
C00X C01X 1.449(9) . ?
F00Y C04E 1.368(11) . ?
C00Z C02F 1.406(9) . ?
C00Z C030 1.383(10) . ?
C010 C01T 1.377(9) . ?
C010 C034 1.429(10) . ?
C011 H011 0.9300 . ?
C012 C02T 1.431(13) . ?
C013 C02Q 1.520(10) . ?
C013 C034 1.479(10) . ?
C014 C01G 1.360(9) . ?
C014 C021 1.517(10) . ?
C015 C01R 1.476(11) . ?
C015 C028 1.430(11) . ?
C016 C01I 1.459(10) . ?
C016 C01U 1.475(11) . ?
C016 C02N 1.339(12) . ?
C017 C01B 1.419(9) . ?
C017 C01X 1.377(9) . ?
C017 C021 1.463(10) . ?
C018 C01G 1.422(10) . ?
C018 C01P 1.405(9) . ?
C019 C01K 1.479(11) . ?
C019 C02J 1.441(11) . ?
C01A C01B 1.410(10) . ?
C01A C01O 1.435(10) . ?
C01B H01B 0.9300 . ?
C01C C01E 1.456(10) . ?
C01D C01S 1.475(10) . ?
C01D C01W 1.376(10) . ?
C01D C025 1.462(11) . ?
C01E C01L 1.363(10) . ?
C01F C02H 1.489(12) . ?
C01F C02S 1.451(12) . ?
C01G H01G 0.9300 . ?
C01H C01I 1.436(11) . ?
C01H C020 1.504(11) . ?
C01I C022 1.356(10) . ?
C01J C022 1.397(9) . ?
C01J C03L 1.391(10) . ?
C01K C02C 1.356(11) . ?
C01K C02I 1.441(10) . ?
C01L C029 1.505(10) . ?
C01L C035 1.416(10) . ?
C01M C023 1.385(10) . ?
C01M C02K 1.433(10) . ?
C01N C01V 1.463(11) . ?
C01N C03H 1.347(10) . ?
C01O C02Q 1.410(10) . ?
C01P H01P 0.9300 . ?
C01P C028 1.365(10) . ?
C01Q C02L 1.484(11) . ?
C01Q C02S 1.420(11) . ?
C01Q C040 1.356(11) . ?
C01R C03G 1.361(11) . ?
C01R C03M 1.385(11) . ?
C01S C02O 1.467(11) . ?
C01U C020 1.410(11) . ?
C01U C03J 1.398(11) . ?
C01V C02M 1.384(9) . ?
C01W H01W 0.9300 . ?
N01Y C024 1.138(13) . ?
C01Z H01Z 0.9300 . ?
C01Z C02W 1.343(10) . ?
C020 C02X 1.364(11) . ?
C021 C037 1.530(10) . ?
C021 C03C 1.571(11) . ?
C022 H022 0.9300 . ?
C023 C02J 1.414(10) . ?
C023 C03E 1.472(10) . ?
C024 C02G 1.428(14) . ?
C025 C02T 1.405(11) . ?
C025 C03F 1.464(11) . ?
F026 C04D 1.373(12) . ?
C027 C039 1.378(10) . ?
C027 C03K 1.462(10) . ?
C028 C02R 1.525(11) . ?
C029 C03X 1.551(12) . ?
C029 C04V 1.585(8) . ?
C02A C02L 1.326(11) . ?
C02A C049 1.534(14) . ?
C02A C04H 1.435(14) . ?
C02B C02D 1.430(10) . ?
C02B C02Z 1.377(10) . ?
C02C C047 1.536(13) . ?
C02D C043 1.383(11) . ?
C02E H02E 0.9300 . ?
C02E C03A 1.426(11) . ?
C02F C03D 1.375(10) . ?
C02G C02R 1.375(12) . ?
C02G C03R 1.398(12) . ?
C02H C02L 1.477(12) . ?
C02H C02V 1.356(11) . ?
C02I C03E 1.453(11) . ?
C02I C03Z 1.403(10) . ?
C02J C03K 1.403(10) . ?
C02K C035 1.361(9) . ?
C02M C02Q 1.384(10) . ?
C02N C038 1.435(15) . ?
C02N C03B 1.492(12) . ?
C02O C03F 1.357(12) . ?
C02O C03V 1.345(12) . ?
C02P C02V 1.389(10) . ?
C02P C048 1.414(10) . ?
C02R C03M 1.483(12) . ?
C02S C03U 1.383(12) . ?
C02T C04A 1.449(14) . ?
N02U C038 1.138(14) . ?
C02V H02V 0.9300 . ?
C02W H02W 0.9300 . ?
C02W C032 1.436(11) . ?
C02X H02X 0.9300 . ?
C02X C033 1.406(12) . ?
C02Y C03Z 1.488(12) . ?
C02Y C042 1.335(12) . ?
C02Y C050 1.390(13) . ?
C02Z C03H 1.408(11) . ?
C02Z C04S 1.579(13) . ?
C030 C03L 1.406(10) . ?
C030 C03N 1.560(12) . ?
C032 H032 0.9300 . ?
C032 C03A 1.353(11) . ?
C033 C041 1.374(15) . ?
C034 C03I 1.395(10) . ?
C035 H035 0.9300 . ?
N036 C03B 1.143(10) . ?
C037 H03A 0.9700 . ?
C037 H03B 0.9700 . ?
C037 C03Q 1.584(11) . ?
C039 H039 0.9300 . ?
C039 C03D 1.359(9) . ?
C03A H03C 0.9300 . ?
C03C H03D 0.9700 . ?
C03C H03E 0.9700 . ?
C03C C03Y 1.574(12) . ?
C03D C03N 1.615(12) . ?
C03F C04C 1.401(12) . ?
C03G H03G 0.9300 . ?
C03G C04E 1.371(12) . ?
C03H H03H 0.9300 . ?
C03I C04K 1.489(10) . ?
C03J H03J 0.9300 . ?
C03J C041 1.348(14) . ?
C03L H03L 0.9300 . ?
C03M C03S 1.379(11) . ?
C03N C04T 1.470(15) . ?
C03N C04U 1.557(8) . ?
C03O H03O 0.9800 . ?
C03O C03X 1.504(8) . ?
C03O C05P 1.506(8) . ?
C03O C22 1.514(9) . ?
N03P C049 1.119(12) . ?
C03Q H03Q 0.9800 . ?
C03Q C04L 1.533(8) . ?
C03Q C057 1.542(8) . ?
C03R N04B 1.087(9) . ?
C03S H03S 0.9300 . ?
C03S C044 1.373(14) . ?
C03T H03T 0.9300 . ?
C03T C047 1.444(12) . ?
C03T C04G 1.393(12) . ?
C03U H03U 0.9300 . ?
C03U C03W 1.306(14) . ?
C03V H03V 0.9300 . ?
C03V C046 1.358(13) . ?
C03W C04I 1.388(14) . ?
C03X H03F 0.9700 . ?
C03X H03I 0.9700 . ?
C03Y H03Y 0.9800 . ?
C03Y C053 1.539(8) . ?
C03Y C056 1.500(8) . ?
C040 H040 0.9300 . ?
C040 C04I 1.389(13) . ?
C042 H042 0.9300 . ?
C042 C04P 1.411(13) . ?
C043 C048 1.430(11) . ?
C043 C04S 1.494(12) . ?
C044 C04E 1.363(14) . ?
N045 C04H 1.099(11) . ?
C046 C04D 1.308(15) . ?
C047 C04X 1.415(13) . ?
C048 H048 0.9300 . ?
C04A N04J 1.174(12) . ?
C04C H04E 0.9300 . ?
C04C C04D 1.402(13) . ?
C04F H04F 0.9800 . ?
C04F C04T 1.495(19) . ?
C04F C04W 1.522(8) . ?
C04F C05U 1.547(9) . ?
C04G H04G 0.9300 . ?
C04G C04M 1.359(14) . ?
C04K C05N 1.3900 . ?
C04K C059 1.3900 . ?
C05N H05N 0.9300 . ?
C05N C05W 1.3900 . ?
C05W H05W 0.9300 . ?
C05W C05F 1.3900 . ?
C05F H05F 0.9300 . ?
C05F C055 1.3900 . ?
C055 H055 0.9300 . ?
C055 C059 1.3900 . ?
C059 H059 0.9300 . ?
C04L H04A 0.9700 . ?
C04L H04B 0.9700 . ?
C04L C05G 1.519(8) . ?
C04M H04M 0.9300 . ?
C04M C04O 1.340(15) . ?
C04N H04N 0.9800 . ?
C04N C04V 1.500(9) . ?
C04N C4 1.540(9) . ?
C04N C0AA 1.567(9) . ?
C04O H04O 0.9300 . ?
C04O C04X 1.411(15) . ?
C04P H04P 0.9300 . ?
C04P C054 1.382(15) . ?
C04R H04R 0.9800 . ?
C04R C05E 1.547(9) . ?
C04R C05K 1.487(8) . ?
C04R C11 1.562(9) . ?
C04S C04Z 1.523(8) . ?
C04S C05K 1.466(14) . ?
C04T H04H 0.9700 . ?
C04T H04I 0.9700 . ?
C04U H04J 0.9700 . ?
C04U H04K 0.9700 . ?
C04U C3 1.506(9) . ?
C04V H04L 0.9700 . ?
C04V H04Q 0.9700 . ?
C04W H04S 0.9700 . ?
C04W H04T 0.9700 . ?
C04W C058 1.487(8) . ?
C04X H04X 0.9300 . ?
C04Z H04C 0.9700 . ?
C04Z H04D 0.9700 . ?
C04Z C05L 1.519(9) . ?
C050 H050 0.9300 . ?
C050 C051 1.464(15) . ?
C051 H051 0.9300 . ?
C051 C054 1.354(16) . ?
C053 H05A 0.9700 . ?
C053 H05B 0.9700 . ?
C053 C05M 1.517(8) . ?
C054 H054 0.9300 . ?
C056 H05C 0.9700 . ?
C056 H05D 0.9700 . ?
C056 C061 1.504(9) . ?
C057 H05E 0.9700 . ?
C057 H05G 0.9700 . ?
C057 C05T 1.515(8) . ?
C058 H05P 0.9700 . ?
C058 H05Q 0.9700 . ?
C058 C05S 1.493(9) . ?
C05B H05H 0.9700 . ?
C05B H05I 0.9700 . ?
C05B C05E 1.478(8) . ?
C05B C5 1.477(9) . ?
C05D C5 1.531(9) . ?
C05E H05J 0.9700 . ?
C05E H05K 0.9700 . ?
C05J C21 1.596(9) . ?
C05K H05L 0.9700 . ?
C05K H05M 0.9700 . ?
C05L H05O 0.9800 . ?
C05L C05Y 1.585(9) . ?
C05L C18 1.555(9) . ?
C05P H05R 0.9700 . ?
C05P H05S 0.9700 . ?
C05P C21 1.567(9) . ?
C05R C22 1.477(9) . ?
C05S H05T 0.9700 . ?
C05S H05U 0.9700 . ?
C05S C064 1.551(9) . ?
C05U H05V 0.9700 . ?
C05U H05X 0.9700 . ?
C05U C060 1.541(9) . ?
C061 H06A 0.9700 . ?
C061 H06B 0.9700 . ?
C061 C19 1.543(9) . ?
C3 H3 0.9800 . ?
C3 C12 1.559(9) . ?
C3 C14 1.590(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C16 1.524(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.545(9) . ?
Cl2 C1 1.703(8) . ?
C1 C2 1.374(9) . ?
C1 C9 1.348(8) . ?
C2 H2 0.9300 . ?
C2 C6 1.394(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.343(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(9) . ?
C9 H9 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
C00Z S001 C01J 91.0(4) . . ?
C00X S002 C018 88.8(4) . . ?
C01E S003 C02K 91.1(4) . . ?
C01C S004 C00S 90.7(4) . . ?
C01X S005 C01A 89.7(4) . . ?
C02B S006 C01N 90.6(4) . . ?
C02F S007 C027 89.8(4) . . ?
C01V S008 C01O 94.7(4) . . ?
C01M S009 C03K 94.4(4) . . ?
C02D S00A C02P 91.4(4) . . ?
C03I S00B C01T 93.9(4) . . ?
C03Z S00C C02C 92.1(5) . . ?
C011 C00S S004 108.7(6) . . ?
C01W C00S S004 129.9(7) . . ?
C01W C00S C011 121.4(7) . . ?
C011 C00U C029 139.5(7) . . ?
C01C C00U C011 107.3(8) . . ?
C01C C00U C029 112.8(7) . . ?
O00F C00V C010 122.8(7) . . ?
O00F C00V C02M 122.4(8) . . ?
C010 C00V C02M 114.8(8) . . ?
C01T C00W C01Z 120.7(7) . . ?
C02E C00W C01T 123.5(9) . . ?
C02E C00W C01Z 115.7(8) . . ?
C014 C00X S002 115.8(6) . . ?
C014 C00X C01X 109.9(7) . . ?
C01X C00X S002 134.3(8) . . ?
C02F C00Z S001 136.6(8) . . ?
C030 C00Z S001 114.0(6) . . ?
C030 C00Z C02F 109.4(7) . . ?
C01T C010 C00V 125.6(8) . . ?
C01T C010 C034 113.6(8) . . ?
C034 C010 C00V 120.6(7) . . ?
C00S C011 H011 121.6 . . ?
C00U C011 C00S 116.8(7) . . ?
C00U C011 H011 121.6 . . ?
N00T C012 C02T 175.7(11) . . ?
O00J C013 C02Q 122.5(7) . . ?
O00J C013 C034 124.9(8) . . ?
C034 C013 C02Q 112.6(8) . . ?
C00X C014 C021 108.8(7) . . ?
C01G C014 C00X 111.4(7) . . ?
C01G C014 C021 139.4(8) . . ?
O00I C015 C01R 124.8(11) . . ?
O00I C015 C028 127.5(8) . . ?
C028 C015 C01R 107.7(9) . . ?
C01I C016 C01U 108.0(8) . . ?
C02N C016 C01I 126.8(10) . . ?
C02N C016 C01U 125.1(8) . . ?
C01B C017 C021 136.4(8) . . ?
C01X C017 C01B 110.8(7) . . ?
C01X C017 C021 112.3(6) . . ?
C01G C018 S002 110.0(6) . . ?
C01P C018 S002 128.7(7) . . ?
C01P C018 C01G 121.1(8) . . ?
O00P C019 C01K 121.4(9) . . ?
O00P C019 C02J 123.4(8) . . ?
C02J C019 C01K 114.8(8) . . ?
C01B C01A S005 112.0(6) . . ?
C01B C01A C01O 132.0(7) . . ?
C01O C01A S005 116.0(7) . . ?
C017 C01B H01B 124.0 . . ?
C01A C01B C017 112.0(7) . . ?
C01A C01B H01B 124.0 . . ?
C00U C01C S004 116.6(7) . . ?
C00U C01C C01E 105.6(8) . . ?
C01E C01C S004 137.7(6) . . ?
C01W C01D C01S 128.0(9) . . ?
C01W C01D C025 127.3(8) . . ?
C025 C01D C01S 104.6(9) . . ?
C01C C01E S003 137.4(7) . . ?
C01L C01E S003 113.6(6) . . ?
C01L C01E C01C 109.0(7) . . ?
O00G C01F C02H 127.5(9) . . ?
O00G C01F C02S 125.4(10) . . ?
C02S C01F C02H 107.0(10) . . ?
C014 C01G C018 114.0(8) . . ?
C014 C01G H01G 123.0 . . ?
C018 C01G H01G 123.0 . . ?
O00E C01H C01I 130.0(7) . . ?
O00E C01H C020 121.3(10) . . ?
C01I C01H C020 108.7(8) . . ?
C01H C01I C016 107.2(8) . . ?
C022 C01I C016 127.2(9) . . ?
C022 C01I C01H 125.4(7) . . ?
C022 C01J S001 128.7(7) . . ?
C03L C01J S001 109.9(5) . . ?
C03L C01J C022 121.4(7) . . ?
C02C C01K C019 125.3(8) . . ?
C02C C01K C02I 112.7(8) . . ?
C02I C01K C019 121.9(8) . . ?
C01E C01L C029 111.2(8) . . ?
C01E C01L C035 110.8(7) . . ?
C035 C01L C029 138.0(8) . . ?
C023 C01M S009 108.7(5) . . ?
C023 C01M C02K 136.5(7) . . ?
C02K C01M S009 114.8(7) . . ?
C01V C01N S006 125.9(6) . . ?
C03H C01N S006 111.3(7) . . ?
C03H C01N C01V 122.7(8) . . ?
C01A C01O S008 116.1(6) . . ?
C02Q C01O S008 108.3(6) . . ?
C02Q C01O C01A 135.6(7) . . ?
C018 C01P H01P 113.3 . . ?
C028 C01P C018 133.5(8) . . ?
C028 C01P H01P 113.3 . . ?
C02S C01Q C02L 108.2(8) . . ?
C040 C01Q C02L 132.1(11) . . ?
C040 C01Q C02S 119.6(9) . . ?
C03G C01R C015 127.9(10) . . ?
C03G C01R C03M 122.4(8) . . ?
C03M C01R C015 109.6(9) . . ?
O00H C01S C01D 124.4(10) . . ?
O00H C01S C02O 126.6(8) . . ?
C02O C01S C01D 109.0(8) . . ?
C00W C01T S00B 116.9(6) . . ?
C010 C01T S00B 109.8(6) . . ?
C010 C01T C00W 133.3(8) . . ?
C020 C01U C016 109.1(8) . . ?
C03J C01U C016 130.8(9) . . ?
C03J C01U C020 120.1(10) . . ?
C01N C01V S008 114.9(5) . . ?
C02M C01V S008 108.2(6) . . ?
C02M C01V C01N 136.7(7) . . ?
C00S C01W C01D 133.7(8) . . ?
C00S C01W H01W 113.1 . . ?
C01D C01W H01W 113.1 . . ?
C00X C01X S005 137.8(7) . . ?
C017 C01X S005 115.5(6) . . ?
C017 C01X C00X 106.7(7) . . ?
C00W C01Z H01Z 117.8 . . ?
C02W C01Z C00W 124.5(8) . . ?
C02W C01Z H01Z 117.8 . . ?
C01U C020 C01H 106.9(9) . . ?
C02X C020 C01H 129.2(9) . . ?
C02X C020 C01U 123.8(8) . . ?
C014 C021 C037 107.0(7) . . ?
C014 C021 C03C 109.0(7) . . ?
C017 C021 C014 101.9(7) . . ?
C017 C021 C037 112.6(7) . . ?
C017 C021 C03C 115.3(7) . . ?
C037 C021 C03C 110.4(8) . . ?
C01I C022 C01J 134.4(8) . . ?
C01I C022 H022 112.8 . . ?
C01J C022 H022 112.8 . . ?
C01M C023 C02J 114.6(7) . . ?
C01M C023 C03E 124.5(7) . . ?
C02J C023 C03E 120.7(9) . . ?
N01Y C024 C02G 176.8(13) . . ?
C02T C025 C01D 126.2(9) . . ?
C02T C025 C03F 126.0(9) . . ?
C03F C025 C01D 107.8(8) . . ?
C039 C027 S007 112.6(5) . . ?
C039 C027 C03K 123.0(7) . . ?
C03K C027 S007 124.4(7) . . ?
C015 C028 C02R 108.0(9) . . ?
C01P C028 C015 127.4(8) . . ?
C01P C028 C02R 124.5(10) . . ?
C00U C029 C01L 100.7(7) . . ?
C00U C029 C03X 109.2(7) . . ?
C00U C029 C04V 111.9(8) . . ?
C01L C029 C03X 111.8(8) . . ?
C01L C029 C04V 110.9(7) . . ?
C03X C029 C04V 111.8(8) . . ?
C02L C02A C049 123.4(9) . . ?
C02L C02A C04H 127.0(9) . . ?
C04H C02A C049 109.4(10) . . ?
C02D C02B S006 137.1(6) . . ?
C02Z C02B S006 112.2(7) . . ?
C02Z C02B C02D 110.6(8) . . ?
C01K C02C S00C 111.7(7) . . ?
C01K C02C C047 136.5(8) . . ?
C047 C02C S00C 111.8(8) . . ?
C02B C02D S00A 138.4(7) . . ?
C043 C02D S00A 113.6(7) . . ?
C043 C02D C02B 108.0(7) . . ?
C00W C02E H02E 119.9 . . ?
C00W C02E C03A 120.2(9) . . ?
C03A C02E H02E 119.9 . . ?
C00Z C02F S007 138.8(7) . . ?
C03D C02F S007 111.8(5) . . ?
C03D C02F C00Z 109.4(7) . . ?
C02R C02G C024 123.5(9) . . ?
C02R C02G C03R 119.2(10) . . ?
C03R C02G C024 117.1(10) . . ?
C02L C02H C01F 107.2(8) . . ?
C02V C02H C01F 126.0(9) . . ?
C02V C02H C02L 126.7(9) . . ?
C01K C02I C03E 119.4(8) . . ?
C03Z C02I C01K 112.2(8) . . ?
C03Z C02I C03E 127.7(8) . . ?
C023 C02J C019 122.7(8) . . ?
C03K C02J C019 123.6(7) . . ?
C03K C02J C023 113.5(8) . . ?
C01M C02K S003 117.0(6) . . ?
C035 C02K S003 110.2(6) . . ?
C035 C02K C01M 132.7(8) . . ?
C02A C02L C01Q 123.0(10) . . ?
C02A C02L C02H 129.8(9) . . ?
C02H C02L C01Q 107.1(9) . . ?
C01V C02M C00V 121.6(8) . . ?
C01V C02M C02Q 116.1(7) . . ?
C02Q C02M C00V 122.2(8) . . ?
C016 C02N C038 126.8(8) . . ?
C016 C02N C03B 122.4(10) . . ?
C038 C02N C03B 110.8(9) . . ?
C03F C02O C01S 107.7(9) . . ?
C03V C02O C01S 127.3(10) . . ?
C03V C02O C03F 124.9(10) . . ?
C02V C02P S00A 130.3(6) . . ?
C02V C02P C048 119.2(8) . . ?
C048 C02P S00A 110.5(7) . . ?
C01O C02Q C013 124.0(7) . . ?
C02M C02Q C013 123.0(7) . . ?
C02M C02Q C01O 112.6(7) . . ?
C02G C02R C028 129.1(9) . . ?
C02G C02R C03M 126.4(9) . . ?
C03M C02R C028 104.4(9) . . ?
C01Q C02S C01F 110.2(9) . . ?
C03U C02S C01F 128.5(11) . . ?
C03U C02S C01Q 121.0(9) . . ?
C012 C02T C04A 113.4(8) . . ?
C025 C02T C012 125.7(9) . . ?
C025 C02T C04A 120.8(9) . . ?
C02H C02V C02P 134.4(9) . . ?
C02H C02V H02V 112.8 . . ?
C02P C02V H02V 112.8 . . ?
C01Z C02W H02W 120.6 . . ?
C01Z C02W C032 118.8(9) . . ?
C032 C02W H02W 120.6 . . ?
C020 C02X H02X 123.2 . . ?
C020 C02X C033 113.5(10) . . ?
C033 C02X H02X 123.2 . . ?
C042 C02Y C03Z 122.7(9) . . ?
C042 C02Y C050 120.6(11) . . ?
C050 C02Y C03Z 116.7(10) . . ?
C02B C02Z C03H 112.2(8) . . ?
C02B C02Z C04S 109.0(9) . . ?
C03H C02Z C04S 138.4(8) . . ?
C00Z C030 C03L 109.6(8) . . ?
C00Z C030 C03N 114.3(7) . . ?
C03L C030 C03N 136.1(9) . . ?
C02W C032 H032 120.9 . . ?
C03A C032 C02W 118.1(8) . . ?
C03A C032 H032 120.9 . . ?
F00K C033 C02X 116.3(13) . . ?
F00K C033 C041 120.3(11) . . ?
C041 C033 C02X 123.4(12) . . ?
C010 C034 C013 124.4(8) . . ?
C03I C034 C010 112.3(7) . . ?
C03I C034 C013 123.2(8) . . ?
C01L C035 H035 122.9 . . ?
C02K C035 C01L 114.1(8) . . ?
C02K C035 H035 122.9 . . ?
C021 C037 H03A 108.1 . . ?
C021 C037 H03B 108.1 . . ?
C021 C037 C03Q 116.9(6) . . ?
H03A C037 H03B 107.3 . . ?
C03Q C037 H03A 108.1 . . ?
C03Q C037 H03B 108.1 . . ?
N02U C038 C02N 177.9(12) . . ?
C027 C039 H039 124.7 . . ?
C03D C039 C027 110.5(7) . . ?
C03D C039 H039 124.7 . . ?
C02E C03A H03C 118.7 . . ?
C032 C03A C02E 122.6(9) . . ?
C032 C03A H03C 118.7 . . ?
N036 C03B C02N 177.8(13) . . ?
C021 C03C H03D 108.6 . . ?
C021 C03C H03E 108.6 . . ?
H03D C03C H03E 107.5 . . ?
C03Y C03C C021 114.8(8) . . ?
C03Y C03C H03D 108.6 . . ?
C03Y C03C H03E 108.6 . . ?
C02F C03D C03N 112.9(7) . . ?
C039 C03D C02F 115.2(7) . . ?
C039 C03D C03N 131.7(8) . . ?
O00L C03E C023 124.3(9) . . ?
O00L C03E C02I 119.5(8) . . ?
C02I C03E C023 116.1(8) . . ?
C02O C03F C025 110.8(10) . . ?
C02O C03F C04C 118.6(9) . . ?
C04C C03F C025 130.6(10) . . ?
C01R C03G H03G 120.7 . . ?
C01R C03G C04E 118.6(10) . . ?
C04E C03G H03G 120.7 . . ?
C01N C03H C02Z 113.6(8) . . ?
C01N C03H H03H 123.2 . . ?
C02Z C03H H03H 123.2 . . ?
C034 C03I S00B 110.1(7) . . ?
C034 C03I C04K 134.8(8) . . ?
C04K C03I S00B 115.1(6) . . ?
C01U C03J H03J 121.7 . . ?
C041 C03J C01U 116.6(10) . . ?
C041 C03J H03J 121.7 . . ?
C027 C03K S009 114.4(6) . . ?
C02J C03K S009 108.8(6) . . ?
C02J C03K C027 136.6(7) . . ?
C01J C03L C030 115.5(8) . . ?
C01J C03L H03L 122.3 . . ?
C030 C03L H03L 122.3 . . ?
C01R C03M C02R 110.1(8) . . ?
C03S C03M C01R 119.6(10) . . ?
C03S C03M C02R 130.3(10) . . ?
C030 C03N C03D 94.0(8) . . ?
C04T C03N C030 112.8(9) . . ?
C04T C03N C03D 113.3(10) . . ?
C04T C03N C04U 111.0(12) . . ?
C04U C03N C030 111.1(9) . . ?
C04U C03N C03D 113.7(9) . . ?
C03X C03O H03O 111.0 . . ?
C03X C03O C05P 118.4(10) . . ?
C03X C03O C22 97.4(9) . . ?
C05P C03O H03O 111.0 . . ?
C05P C03O C22 107.0(11) . . ?
C22 C03O H03O 111.0 . . ?
C037 C03Q H03Q 107.5 . . ?
C04L C03Q C037 112.1(7) . . ?
C04L C03Q H03Q 107.5 . . ?
C04L C03Q C057 114.8(9) . . ?
C057 C03Q C037 107.3(8) . . ?
C057 C03Q H03Q 107.5 . . ?
N04B C03R C02G 175.4(13) . . ?
C03M C03S H03S 121.9 . . ?
C044 C03S C03M 116.2(10) . . ?
C044 C03S H03S 121.9 . . ?
C047 C03T H03T 119.4 . . ?
C04G C03T H03T 119.4 . . ?
C04G C03T C047 121.2(10) . . ?
C02S C03U H03U 121.5 . . ?
C03W C03U C02S 117.0(11) . . ?
C03W C03U H03U 121.5 . . ?
C02O C03V H03V 122.1 . . ?
C02O C03V C046 115.7(10) . . ?
C046 C03V H03V 122.1 . . ?
F00N C03W C04I 114.8(12) . . ?
C03U C03W F00N 120.6(13) . . ?
C03U C03W C04I 124.4(10) . . ?
C029 C03X H03F 107.8 . . ?
C029 C03X H03I 107.8 . . ?
C03O C03X C029 117.9(8) . . ?
C03O C03X H03F 107.8 . . ?
C03O C03X H03I 107.8 . . ?
H03F C03X H03I 107.2 . . ?
C03C C03Y H03Y 107.1 . . ?
C053 C03Y C03C 115.6(8) . . ?
C053 C03Y H03Y 107.1 . . ?
C056 C03Y C03C 110.1(9) . . ?
C056 C03Y H03Y 107.1 . . ?
C056 C03Y C053 109.4(9) . . ?
C02I C03Z S00C 111.3(7) . . ?
C02I C03Z C02Y 131.1(9) . . ?
C02Y C03Z S00C 117.6(7) . . ?
C01Q C040 H040 120.7 . . ?
C01Q C040 C04I 118.6(10) . . ?
C04I C040 H040 120.7 . . ?
F00M C041 C033 113.7(13) . . ?
F00M C041 C03J 123.8(12) . . ?
C03J C041 C033 122.5(11) . . ?
C02Y C042 H042 119.1 . . ?
C02Y C042 C04P 121.8(12) . . ?
C04P C042 H042 119.1 . . ?
C02D C043 C048 112.6(9) . . ?
C02D C043 C04S 113.0(9) . . ?
C048 C043 C04S 134.4(9) . . ?
C03S C044 F00O 119.1(12) . . ?
C03S C044 C04E 124.5(10) . . ?
C04E C044 F00O 116.2(12) . . ?
C03V C046 F00R 121.8(12) . . ?
C04D C046 F00R 115.4(13) . . ?
C04D C046 C03V 122.7(12) . . ?
C03T C047 C02C 118.4(10) . . ?
C04X C047 C02C 123.4(12) . . ?
C04X C047 C03T 118.0(11) . . ?
C02P C048 C043 111.9(8) . . ?
C02P C048 H048 124.1 . . ?
C043 C048 H048 124.1 . . ?
N03P C049 C02A 177.0(13) . . ?
N04J C04A C02T 176.8(11) . . ?
C03F C04C H04E 122.3 . . ?
C04D C04C C03F 115.4(11) . . ?
C04D C04C H04E 122.3 . . ?
F026 C04D C04C 114.8(12) . . ?
C046 C04D F026 122.5(12) . . ?
C046 C04D C04C 122.6(13) . . ?
C03G C04E F00Y 120.6(12) . . ?
C044 C04E F00Y 120.8(10) . . ?
C044 C04E C03G 118.3(11) . . ?
C04T C04F H04F 107.3 . . ?
C04T C04F C04W 115.9(12) . . ?
C04T C04F C05U 109.5(13) . . ?
C04W C04F H04F 107.3 . . ?
C04W C04F C05U 109.2(12) . . ?
C05U C04F H04F 107.3 . . ?
C03T C04G H04G 120.7 . . ?
C04M C04G C03T 118.6(12) . . ?
C04M C04G H04G 120.7 . . ?
N045 C04H C02A 179.2(14) . . ?
F00Q C04I C03W 123.0(11) . . ?
F00Q C04I C040 117.9(13) . . ?
C03W C04I C040 118.8(10) . . ?
C05N C04K C03I 116.5(9) . . ?
C05N C04K C059 120.0 . . ?
C059 C04K C03I 123.4(9) . . ?
C04K C05N H05N 120.0 . . ?
C05W C05N C04K 120.0 . . ?
C05W C05N H05N 120.0 . . ?
C05N C05W H05W 120.0 . . ?
C05N C05W C05F 120.0 . . ?
C05F C05W H05W 120.0 . . ?
C05W C05F H05F 120.0 . . ?
C055 C05F C05W 120.0 . . ?
C055 C05F H05F 120.0 . . ?
C05F C055 H055 120.0 . . ?
C05F C055 C059 120.0 . . ?
C059 C055 H055 120.0 . . ?
C04K C059 H059 120.0 . . ?
C055 C059 C04K 120.0 . . ?
C055 C059 H059 120.0 . . ?
C03Q C04L H04A 108.9 . . ?
C03Q C04L H04B 108.9 . . ?
H04A C04L H04B 107.8 . . ?
C05G C04L C03Q 113.2(9) . . ?
C05G C04L H04A 108.9 . . ?
C05G C04L H04B 108.9 . . ?
C04G C04M H04M 119.1 . . ?
C04O C04M C04G 121.7(14) . . ?
C04O C04M H04M 119.1 . . ?
C04V C04N H04N 98.6 . . ?
C04V C04N C4 117.9(12) . . ?
C04V C04N C0AA 105.6(11) . . ?
C4 C04N H04N 98.6 . . ?
C4 C04N C0AA 129.7(15) . . ?
C0AA C04N H04N 98.6 . . ?
C04M C04O H04O 118.3 . . ?
C04M C04O C04X 123.3(14) . . ?
C04X C04O H04O 118.3 . . ?
C042 C04P H04P 120.7 . . ?
C054 C04P C042 118.6(13) . . ?
C054 C04P H04P 120.7 . . ?
C05E C04R H04R 108.4 . . ?
C05E C04R C11 106.0(12) . . ?
C05K C04R H04R 108.4 . . ?
C05K C04R C05E 123.0(11) . . ?
C05K C04R C11 101.7(11) . . ?
C11 C04R H04R 108.4 . . ?
C043 C04S C02Z 99.3(8) . . ?
C043 C04S C04Z 113.9(10) . . ?
C04Z C04S C02Z 113.9(8) . . ?
C05K C04S C02Z 109.3(10) . . ?
C05K C04S C043 118.4(10) . . ?
C05K C04S C04Z 102.5(10) . . ?
C03N C04T C04F 121.4(15) . . ?
C03N C04T H04H 107.0 . . ?
C03N C04T H04I 107.0 . . ?
C04F C04T H04H 107.0 . . ?
C04F C04T H04I 107.0 . . ?
H04H C04T H04I 106.7 . . ?
C03N C04U H04J 107.3 . . ?
C03N C04U H04K 107.3 . . ?
H04J C04U H04K 106.9 . . ?
C3 C04U C03N 120.2(11) . . ?
C3 C04U H04J 107.3 . . ?
C3 C04U H04K 107.3 . . ?
C029 C04V H04L 104.2 . . ?
C029 C04V H04Q 104.2 . . ?
C04N C04V C029 132.1(11) . . ?
C04N C04V H04L 104.2 . . ?
C04N C04V H04Q 104.2 . . ?
H04L C04V H04Q 105.5 . . ?
C04F C04W H04S 108.5 . . ?
C04F C04W H04T 108.5 . . ?
H04S C04W H04T 107.5 . . ?
C058 C04W C04F 115.2(11) . . ?
C058 C04W H04S 108.5 . . ?
C058 C04W H04T 108.5 . . ?
C047 C04X H04X 121.5 . . ?
C04O C04X C047 117.0(13) . . ?
C04O C04X H04X 121.5 . . ?
C04S C04Z H04C 106.4 . . ?
C04S C04Z H04D 106.4 . . ?
C04S C04Z C05L 123.6(11) . . ?
H04C C04Z H04D 106.5 . . ?
C05L C04Z H04C 106.4 . . ?
C05L C04Z H04D 106.4 . . ?
C02Y C050 H050 120.8 . . ?
C02Y C050 C051 118.4(12) . . ?
C051 C050 H050 120.8 . . ?
C050 C051 H051 120.7 . . ?
C054 C051 C050 118.7(14) . . ?
C054 C051 H051 120.7 . . ?
C03Y C053 H05A 107.6 . . ?
C03Y C053 H05B 107.6 . . ?
H05A C053 H05B 107.1 . . ?
C05M C053 C03Y 118.7(10) . . ?
C05M C053 H05A 107.6 . . ?
C05M C053 H05B 107.6 . . ?
C04P C054 H054 119.2 . . ?
C051 C054 C04P 121.7(14) . . ?
C051 C054 H054 119.2 . . ?
C03Y C056 H05C 107.6 . . ?
C03Y C056 H05D 107.6 . . ?
C03Y C056 C061 119.0(12) . . ?
H05C C056 H05D 107.0 . . ?
C061 C056 H05C 107.6 . . ?
C061 C056 H05D 107.6 . . ?
C03Q C057 H05E 106.1 . . ?
C03Q C057 H05G 106.1 . . ?
H05E C057 H05G 106.3 . . ?
C05T C057 C03Q 125.0(12) . . ?
C05T C057 H05E 106.1 . . ?
C05T C057 H05G 106.1 . . ?
C04W C058 H05P 108.8 . . ?
C04W C058 H05Q 108.8 . . ?
C04W C058 C05S 113.6(10) . . ?
H05P C058 H05Q 107.7 . . ?
C05S C058 H05P 108.8 . . ?
C05S C058 H05Q 108.8 . . ?
H05H C05B H05I 107.0 . . ?
C05E C05B H05H 107.6 . . ?
C05E C05B H05I 107.6 . . ?
C5 C05B H05H 107.6 . . ?
C5 C05B H05I 107.6 . . ?
C5 C05B C05E 119.0(12) . . ?
C04R C05E H05J 110.1 . . ?
C04R C05E H05K 110.1 . . ?
C05B C05E C04R 108.1(11) . . ?
C05B C05E H05J 110.1 . . ?
C05B C05E H05K 110.1 . . ?
H05J C05E H05K 108.4 . . ?
C04R C05K H05L 108.2 . . ?
C04R C05K H05M 108.2 . . ?
C04S C05K C04R 116.4(12) . . ?
C04S C05K H05L 108.2 . . ?
C04S C05K H05M 108.2 . . ?
H05L C05K H05M 107.3 . . ?
C04Z C05L H05O 99.4 . . ?
C04Z C05L C05Y 131.8(16) . . ?
C04Z C05L C18 104.0(8) . . ?
C05Y C05L H05O 99.4 . . ?
C18 C05L H05O 99.4 . . ?
C18 C05L C05Y 116.0(14) . . ?
C03O C05P H05R 106.8 . . ?
C03O C05P H05S 106.8 . . ?
C03O C05P C21 122.2(13) . . ?
H05R C05P H05S 106.6 . . ?
C21 C05P H05R 106.8 . . ?
C21 C05P H05S 106.8 . . ?
C058 C05S H05T 108.6 . . ?
C058 C05S H05U 108.6 . . ?
C058 C05S C064 114.7(11) . . ?
H05T C05S H05U 107.6 . . ?
C064 C05S H05T 108.6 . . ?
C064 C05S H05U 108.6 . . ?
C04F C05U H05V 108.6 . . ?
C04F C05U H05X 108.6 . . ?
H05V C05U H05X 107.6 . . ?
C060 C05U C04F 114.4(14) . . ?
C060 C05U H05V 108.6 . . ?
C060 C05U H05X 108.6 . . ?
C056 C061 H06A 110.1 . . ?
C056 C061 H06B 110.1 . . ?
C056 C061 C19 108.1(14) . . ?
H06A C061 H06B 108.4 . . ?
C19 C061 H06A 110.1 . . ?
C19 C061 H06B 110.1 . . ?
C04U C3 H3 106.3 . . ?
C04U C3 C12 119.3(13) . . ?
C04U C3 C14 107.2(14) . . ?
C12 C3 H3 106.3 . . ?
C12 C3 C14 110.7(14) . . ?
C14 C3 H3 106.3 . . ?
C05B C5 C05D 123.3(15) . . ?
C05B C5 H5A 106.5 . . ?
C05B C5 H5B 106.5 . . ?
C05D C5 H5A 106.5 . . ?
C05D C5 H5B 106.5 . . ?
H5A C5 H5B 106.5 . . ?
C04R C11 H11A 110.5 . . ?
C04R C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C16 C11 C04R 106.0(14) . . ?
C16 C11 H11A 110.5 . . ?
C16 C11 H11B 110.5 . . ?
C061 C19 H19A 112.2 . . ?
C061 C19 H19B 112.2 . . ?
H19A C19 H19B 109.8 . . ?
C20 C19 C061 97.9(14) . . ?
C20 C19 H19A 112.2 . . ?
C20 C19 H19B 112.2 . . ?
C2 C1 Cl2 118.3(7) . . ?
C9 C1 Cl2 120.1(8) . . ?
C9 C1 C2 121.5(7) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C6 119.2(8) . . ?
C6 C2 H2 120.4 . . ?
C2 C6 H6 120.7 . . ?
C7 C6 C2 118.6(8) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(8) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C1 C9 C8 119.0(8) . . ?
C1 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C05J C21 H21A 101.9 . . ?
C05J C21 H21B 101.9 . . ?
C05P C21 C05J 140.7(17) . . ?
C05P C21 H21A 101.9 . . ?
C05P C21 H21B 101.9 . . ?
H21A C21 H21B 104.7 . . ?
C03O C22 H22A 110.8 . . ?
C03O C22 H22B 110.8 . . ?
C05R C22 C03O 104.9(13) . . ?
C05R C22 H22A 110.8 . . ?
C05R C22 H22B 110.8 . . ?
H22A C22 H22B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00Z C02F S007 1.6(16) . . . . ?
S001 C00Z C02F C03D -178.4(7) . . . . ?
S001 C00Z C030 C03L -0.7(10) . . . . ?
S001 C00Z C030 C03N 179.3(7) . . . . ?
S001 C01J C022 C01I 1.8(15) . . . . ?
S001 C01J C03L C030 0.3(10) . . . . ?
S002 C00X C014 C01G 0.2(9) . . . . ?
S002 C00X C014 C021 174.6(6) . . . . ?
S002 C00X C01X S005 -0.2(13) . . . . ?
S002 C00X C01X C017 -177.8(6) . . . . ?
S002 C018 C01G C014 -0.2(8) . . . . ?
S002 C018 C01P C028 1.7(13) . . . . ?
S003 C01E C01L C029 -177.3(6) . . . . ?
S003 C01E C01L C035 3.4(10) . . . . ?
S003 C02K C035 C01L 3.0(9) . . . . ?
S004 C00S C011 C00U 1.4(9) . . . . ?
S004 C00S C01W C01D -1.0(14) . . . . ?
S004 C01C C01E S003 -1.9(14) . . . . ?
S004 C01C C01E C01L 179.6(7) . . . . ?
S005 C01A C01B C017 -2.0(9) . . . . ?
S005 C01A C01O S008 20.0(8) . . . . ?
S005 C01A C01O C02Q -160.3(8) . . . . ?
S006 C01N C01V S008 167.5(4) . . . . ?
S006 C01N C01V C02M -18.9(14) . . . . ?
S006 C01N C03H C02Z -1.2(10) . . . . ?
S006 C02B C02D S00A -4.2(16) . . . . ?
S006 C02B C02D C043 175.4(8) . . . . ?
S006 C02B C02Z C03H -0.6(10) . . . . ?
S006 C02B C02Z C04S -173.9(6) . . . . ?
S007 C027 C039 C03D 1.0(9) . . . . ?
S007 C027 C03K S009 -167.1(4) . . . . ?
S007 C027 C03K C02J 18.9(14) . . . . ?
S007 C02F C03D C039 3.0(10) . . . . ?
S007 C02F C03D C03N 178.8(7) . . . . ?
S008 C01O C02Q C013 -172.2(6) . . . . ?
S008 C01O C02Q C02M 1.2(8) . . . . ?
S008 C01V C02M C00V -179.6(5) . . . . ?
S008 C01V C02M C02Q 2.5(9) . . . . ?
S009 C01M C023 C02J 1.4(9) . . . . ?
S009 C01M C023 C03E 177.0(6) . . . . ?
S009 C01M C02K S003 -18.8(8) . . . . ?
S009 C01M C02K C035 164.3(8) . . . . ?
S00A C02D C043 C048 -0.6(11) . . . . ?
S00A C02D C043 C04S 178.1(7) . . . . ?
S00A C02P C02V C02H -0.9(15) . . . . ?
S00A C02P C048 C043 -0.2(11) . . . . ?
S00B C03I C04K C05N 63.2(8) . . . . ?
S00B C03I C04K C059 -120.8(6) . . . . ?
S00C C02C C047 C03T 130.7(7) . . . . ?
S00C C02C C047 C04X -44.5(12) . . . . ?
O00E C01H C01I C016 -178.0(8) . . . . ?
O00E C01H C01I C022 -1.6(14) . . . . ?
O00E C01H C020 C01U 176.9(7) . . . . ?
O00E C01H C020 C02X -0.5(13) . . . . ?
O00F C00V C010 C01T -14.4(12) . . . . ?
O00F C00V C010 C034 159.8(7) . . . . ?
O00F C00V C02M C01V 22.3(11) . . . . ?
O00F C00V C02M C02Q -160.0(7) . . . . ?
O00G C01F C02H C02L 179.5(9) . . . . ?
O00G C01F C02H C02V -3.7(15) . . . . ?
O00G C01F C02S C01Q 178.8(9) . . . . ?
O00G C01F C02S C03U 4.3(16) . . . . ?
O00H C01S C02O C03F 177.4(8) . . . . ?
O00H C01S C02O C03V -0.6(15) . . . . ?
O00I C015 C01R C03G 1.0(16) . . . . ?
O00I C015 C01R C03M 179.9(9) . . . . ?
O00I C015 C028 C01P 0.4(15) . . . . ?
O00I C015 C028 C02R 177.9(8) . . . . ?
O00J C013 C02Q C01O -8.7(14) . . . . ?
O00J C013 C02Q C02M 178.6(8) . . . . ?
O00J C013 C034 C010 -179.1(9) . . . . ?
O00J C013 C034 C03I -3.8(15) . . . . ?
F00K C033 C041 F00M -2.3(14) . . . . ?
F00K C033 C041 C03J 179.4(9) . . . . ?
F00N C03W C04I F00Q -3.8(16) . . . . ?
F00N C03W C04I C040 -177.4(8) . . . . ?
F00O C044 C04E F00Y -3.6(17) . . . . ?
F00O C044 C04E C03G -178.2(9) . . . . ?
O00P C019 C01K C02C 3.1(14) . . . . ?
O00P C019 C01K C02I 177.9(8) . . . . ?
O00P C019 C02J C023 171.2(8) . . . . ?
O00P C019 C02J C03K -3.8(14) . . . . ?
F00R C046 C04D F026 0.5(19) . . . . ?
F00R C046 C04D C04C 180.0(10) . . . . ?
C00S S004 C01C C00U -0.4(6) . . . . ?
C00S S004 C01C C01E -176.2(8) . . . . ?
C00U C01C C01E S003 -178.0(7) . . . . ?
C00U C01C C01E C01L 3.5(9) . . . . ?
C00U C029 C03X C03O -52.0(10) . . . . ?
C00U C029 C04V C04N 154.0(13) . . . . ?
C00V C010 C01T S00B 169.9(6) . . . . ?
C00V C010 C01T C00W -10.6(14) . . . . ?
C00V C010 C034 C013 7.8(12) . . . . ?
C00V C010 C034 C03I -167.9(7) . . . . ?
C00V C02M C02Q C013 -6.8(12) . . . . ?
C00V C02M C02Q C01O 179.7(6) . . . . ?
C00W C01Z C02W C032 3.7(13) . . . . ?
C00W C02E C03A C032 1.2(13) . . . . ?
C00X S002 C018 C01G 0.3(6) . . . . ?
C00X S002 C018 C01P -176.5(7) . . . . ?
C00X C014 C01G C018 0.0(10) . . . . ?
C00X C014 C021 C017 5.5(9) . . . . ?
C00X C014 C021 C037 -112.8(8) . . . . ?
C00X C014 C021 C03C 127.8(7) . . . . ?
C00Z S001 C01J C022 177.9(8) . . . . ?
C00Z S001 C01J C03L -0.6(7) . . . . ?
C00Z C02F C03D C039 -177.0(7) . . . . ?
C00Z C02F C03D C03N -1.1(11) . . . . ?
C00Z C030 C03L C01J 0.3(12) . . . . ?
C00Z C030 C03N C03D -0.4(11) . . . . ?
C00Z C030 C03N C04T 116.9(12) . . . . ?
C00Z C030 C03N C04U -117.7(10) . . . . ?
C010 C00V C02M C01V -160.7(7) . . . . ?
C010 C00V C02M C02Q 17.0(10) . . . . ?
C010 C034 C03I S00B -5.8(10) . . . . ?
C010 C034 C03I C04K 176.6(10) . . . . ?
C011 C00S C01W C01D 178.3(8) . . . . ?
C011 C00U C01C S004 1.2(9) . . . . ?
C011 C00U C01C C01E 178.3(6) . . . . ?
C011 C00U C029 C01L 179.5(11) . . . . ?
C011 C00U C029 C03X -62.7(14) . . . . ?
C011 C00U C029 C04V 61.7(14) . . . . ?
C013 C034 C03I S00B 178.4(7) . . . . ?
C013 C034 C03I C04K 0.8(17) . . . . ?
C014 C00X C01X S005 177.4(7) . . . . ?
C014 C00X C01X C017 -0.3(9) . . . . ?
C014 C021 C037 C03Q 179.9(7) . . . . ?
C014 C021 C03C C03Y -58.1(9) . . . . ?
C015 C01R C03G C04E -179.8(9) . . . . ?
C015 C01R C03M C02R 2.6(10) . . . . ?
C015 C01R C03M C03S 179.4(8) . . . . ?
C015 C028 C02R C02G 179.0(9) . . . . ?
C015 C028 C02R C03M 3.1(9) . . . . ?
C016 C01I C022 C01J 179.3(8) . . . . ?
C016 C01U C020 C01H 2.9(9) . . . . ?
C016 C01U C020 C02X -179.5(8) . . . . ?
C016 C01U C03J C041 -179.7(9) . . . . ?
C017 C021 C037 C03Q 68.8(10) . . . . ?
C017 C021 C03C C03Y 55.7(9) . . . . ?
C018 S002 C00X C014 -0.3(6) . . . . ?
C018 S002 C00X C01X 177.2(8) . . . . ?
C018 C01P C028 C015 -3.2(15) . . . . ?
C018 C01P C028 C02R 179.7(7) . . . . ?
C019 C01K C02C S00C 173.0(7) . . . . ?
C019 C01K C02C C047 -10.7(17) . . . . ?
C019 C01K C02I C03E 14.1(12) . . . . ?
C019 C01K C02I C03Z -174.7(7) . . . . ?
C019 C02J C03K S009 175.2(7) . . . . ?
C019 C02J C03K C027 -10.6(16) . . . . ?
C01A S005 C01X C00X -178.1(8) . . . . ?
C01A S005 C01X C017 -0.6(6) . . . . ?
C01A C01O C02Q C013 8.0(14) . . . . ?
C01A C01O C02Q C02M -178.6(8) . . . . ?
C01B C017 C01X S005 -0.5(9) . . . . ?
C01B C017 C01X C00X 177.8(6) . . . . ?
C01B C017 C021 C014 -177.3(9) . . . . ?
C01B C017 C021 C037 -63.0(13) . . . . ?
C01B C017 C021 C03C 64.9(13) . . . . ?
C01B C01A C01O S008 -158.5(7) . . . . ?
C01B C01A C01O C02Q 21.3(16) . . . . ?
C01C S004 C00S C011 -0.5(6) . . . . ?
C01C S004 C00S C01W 178.8(8) . . . . ?
C01C C00U C011 C00S -1.7(10) . . . . ?
C01C C00U C029 C01L 8.1(9) . . . . ?
C01C C00U C029 C03X 125.9(7) . . . . ?
C01C C00U C029 C04V -109.7(8) . . . . ?
C01C C01E C01L C029 1.6(10) . . . . ?
C01C C01E C01L C035 -177.7(7) . . . . ?
C01D C01S C02O C03F -1.3(10) . . . . ?
C01D C01S C02O C03V -179.3(9) . . . . ?
C01D C025 C02T C012 -1.1(14) . . . . ?
C01D C025 C02T C04A 177.1(8) . . . . ?
C01D C025 C03F C02O 1.1(10) . . . . ?
C01D C025 C03F C04C -179.9(9) . . . . ?
C01E S003 C02K C01M -178.6(6) . . . . ?
C01E S003 C02K C035 -0.9(6) . . . . ?
C01E C01L C029 C00U -5.8(9) . . . . ?
C01E C01L C029 C03X -121.6(9) . . . . ?
C01E C01L C029 C04V 112.9(9) . . . . ?
C01E C01L C035 C02K -4.1(11) . . . . ?
C01F C02H C02L C01Q -0.3(9) . . . . ?
C01F C02H C02L C02A 177.2(9) . . . . ?
C01F C02H C02V C02P -1.1(15) . . . . ?
C01F C02S C03U C03W 179.8(9) . . . . ?
C01G C014 C021 C017 177.5(9) . . . . ?
C01G C014 C021 C037 59.1(14) . . . . ?
C01G C014 C021 C03C -60.3(13) . . . . ?
C01G C018 C01P C028 -174.7(8) . . . . ?
C01H C01I C022 C01J 3.6(15) . . . . ?
C01H C020 C02X C033 176.0(8) . . . . ?
C01I C016 C01U C020 -1.8(9) . . . . ?
C01I C016 C01U C03J -179.5(8) . . . . ?
C01I C016 C02N C038 -0.7(15) . . . . ?
C01I C016 C02N C03B 178.6(8) . . . . ?
C01I C01H C020 C01U -3.0(9) . . . . ?
C01I C01H C020 C02X 179.6(8) . . . . ?
C01J S001 C00Z C02F 180.0(9) . . . . ?
C01J S001 C00Z C030 0.8(7) . . . . ?
C01K C019 C02J C023 -15.8(12) . . . . ?
C01K C019 C02J C03K 169.1(8) . . . . ?
C01K C02C C047 C03T -45.5(15) . . . . ?
C01K C02C C047 C04X 139.2(12) . . . . ?
C01K C02I C03E O00L 155.3(8) . . . . ?
C01K C02I C03E C023 -21.8(11) . . . . ?
C01K C02I C03Z S00C 1.2(9) . . . . ?
C01K C02I C03Z C02Y 177.8(8) . . . . ?
C01L C029 C03X C03O 58.6(11) . . . . ?
C01L C029 C04V C04N 42.4(17) . . . . ?
C01M S009 C03K C027 -174.8(6) . . . . ?
C01M S009 C03K C02J 0.9(6) . . . . ?
C01M C023 C02J C019 -176.2(8) . . . . ?
C01M C023 C02J C03K -0.7(11) . . . . ?
C01M C023 C03E O00L 19.1(13) . . . . ?
C01M C023 C03E C02I -164.0(8) . . . . ?
C01M C02K C035 C01L -179.8(8) . . . . ?
C01N S006 C02B C02D -177.0(9) . . . . ?
C01N S006 C02B C02Z 0.0(7) . . . . ?
C01N C01V C02M C00V 6.5(14) . . . . ?
C01N C01V C02M C02Q -171.4(9) . . . . ?
C01O S008 C01V C01N 173.9(6) . . . . ?
C01O S008 C01V C02M -1.5(6) . . . . ?
C01O C01A C01B C017 176.5(8) . . . . ?
C01P C018 C01G C014 176.8(7) . . . . ?
C01P C028 C02R C02G -3.4(13) . . . . ?
C01P C028 C02R C03M -179.3(7) . . . . ?
C01Q C02S C03U C03W 5.8(14) . . . . ?
C01Q C040 C04I F00Q -178.4(8) . . . . ?
C01Q C040 C04I C03W -4.5(15) . . . . ?
C01R C015 C028 C01P -179.2(8) . . . . ?
C01R C015 C028 C02R -1.7(9) . . . . ?
C01R C03G C04E F00Y -179.0(9) . . . . ?
C01R C03G C04E C044 -4.4(16) . . . . ?
C01R C03M C03S C044 4.5(14) . . . . ?
C01S C01D C01W C00S 4.9(15) . . . . ?
C01S C01D C025 C02T -178.9(8) . . . . ?
C01S C01D C025 C03F -1.8(9) . . . . ?
C01S C02O C03F C025 0.1(10) . . . . ?
C01S C02O C03F C04C -179.1(8) . . . . ?
C01S C02O C03V C046 177.9(10) . . . . ?
C01T S00B C03I C034 2.8(7) . . . . ?
C01T S00B C03I C04K -179.1(7) . . . . ?
C01T C00W C01Z C02W -179.8(8) . . . . ?
C01T C00W C02E C03A 177.2(8) . . . . ?
C01T C010 C034 C013 -177.4(7) . . . . ?
C01T C010 C034 C03I 6.9(11) . . . . ?
C01U C016 C01I C01H -0.1(9) . . . . ?
C01U C016 C01I C022 -176.4(8) . . . . ?
C01U C016 C02N C038 -178.1(9) . . . . ?
C01U C016 C02N C03B 1.1(14) . . . . ?
C01U C020 C02X C033 -0.9(12) . . . . ?
C01U C03J C041 F00M -179.9(7) . . . . ?
C01U C03J C041 C033 -1.7(16) . . . . ?
C01V S008 C01O C01A -180.0(6) . . . . ?
C01V S008 C01O C02Q 0.2(6) . . . . ?
C01V C01N C03H C02Z -177.8(8) . . . . ?
C01V C02M C02Q C013 171.0(7) . . . . ?
C01V C02M C02Q C01O -2.5(10) . . . . ?
C01W C00S C011 C00U -178.0(7) . . . . ?
C01W C01D C01S O00H 0.2(13) . . . . ?
C01W C01D C01S C02O 178.9(8) . . . . ?
C01W C01D C025 C02T 4.1(14) . . . . ?
C01W C01D C025 C03F -178.8(8) . . . . ?
C01X S005 C01A C01B 1.5(6) . . . . ?
C01X S005 C01A C01O -177.3(6) . . . . ?
C01X C00X C014 C01G -177.8(6) . . . . ?
C01X C00X C014 C021 -3.5(9) . . . . ?
C01X C017 C01B C01A 1.6(9) . . . . ?
C01X C017 C021 C014 -5.9(10) . . . . ?
C01X C017 C021 C037 108.4(8) . . . . ?
C01X C017 C021 C03C -123.8(8) . . . . ?
C01Z C00W C01T S00B 142.9(6) . . . . ?
C01Z C00W C01T C010 -36.6(13) . . . . ?
C01Z C00W C02E C03A -0.4(12) . . . . ?
C01Z C02W C032 C03A -2.7(13) . . . . ?
C020 C01H C01I C016 1.9(9) . . . . ?
C020 C01H C01I C022 178.3(7) . . . . ?
C020 C01U C03J C041 2.8(13) . . . . ?
C020 C02X C033 F00K -178.1(7) . . . . ?
C020 C02X C033 C041 2.1(14) . . . . ?
C021 C014 C01G C018 -171.8(10) . . . . ?
C021 C017 C01B C01A 173.0(9) . . . . ?
C021 C017 C01X S005 -174.1(6) . . . . ?
C021 C017 C01X C00X 4.1(9) . . . . ?
C021 C037 C03Q C04L 113.9(9) . . . . ?
C021 C037 C03Q C057 -119.3(9) . . . . ?
C021 C03C C03Y C053 -87.9(10) . . . . ?
C021 C03C C03Y C056 147.5(8) . . . . ?
C022 C01J C03L C030 -178.3(8) . . . . ?
C023 C01M C02K S003 159.7(9) . . . . ?
C023 C01M C02K C035 -17.3(16) . . . . ?
C023 C02J C03K S009 -0.3(9) . . . . ?
C023 C02J C03K C027 174.0(9) . . . . ?
C024 C02G C02R C028 1.8(15) . . . . ?
C024 C02G C02R C03M 176.9(8) . . . . ?
C025 C01D C01S O00H -176.9(8) . . . . ?
C025 C01D C01S C02O 1.9(9) . . . . ?
C025 C01D C01W C00S -178.8(8) . . . . ?
C025 C03F C04C C04D -179.3(10) . . . . ?
C027 S007 C02F C00Z 178.0(10) . . . . ?
C027 S007 C02F C03D -2.0(7) . . . . ?
C027 C039 C03D C02F -2.5(11) . . . . ?
C027 C039 C03D C03N -177.4(10) . . . . ?
C028 C015 C01R C03G -179.3(9) . . . . ?
C028 C015 C01R C03M -0.5(10) . . . . ?
C028 C02R C03M C01R -3.5(9) . . . . ?
C028 C02R C03M C03S -179.9(9) . . . . ?
C029 C00U C011 C00S -173.3(10) . . . . ?
C029 C00U C01C S004 175.3(6) . . . . ?
C029 C00U C01C C01E -7.6(9) . . . . ?
C029 C01L C035 C02K 176.8(9) . . . . ?
C02B S006 C01N C01V 177.2(7) . . . . ?
C02B S006 C01N C03H 0.7(7) . . . . ?
C02B C02D C043 C048 179.7(8) . . . . ?
C02B C02D C043 C04S -1.6(12) . . . . ?
C02B C02Z C03H C01N 1.2(12) . . . . ?
C02B C02Z C04S C043 -4.5(11) . . . . ?
C02B C02Z C04S C04Z 117.0(10) . . . . ?
C02B C02Z C04S C05K -129.1(10) . . . . ?
C02C S00C C03Z C02I -2.0(7) . . . . ?
C02C S00C C03Z C02Y -179.2(7) . . . . ?
C02C C01K C02I C03E -170.5(8) . . . . ?
C02C C01K C02I C03Z 0.7(11) . . . . ?
C02C C047 C04X C04O 177.2(10) . . . . ?
C02D S00A C02P C02V -178.7(8) . . . . ?
C02D S00A C02P C048 -0.1(7) . . . . ?
C02D C02B C02Z C03H 177.2(7) . . . . ?
C02D C02B C02Z C04S 4.0(11) . . . . ?
C02D C043 C048 C02P 0.5(13) . . . . ?
C02D C043 C04S C02Z 3.6(11) . . . . ?
C02D C043 C04S C04Z -117.8(10) . . . . ?
C02D C043 C04S C05K 121.6(11) . . . . ?
C02E C00W C01T S00B -34.5(11) . . . . ?
C02E C00W C01T C010 146.0(9) . . . . ?
C02E C00W C01Z C02W -2.2(12) . . . . ?
C02F S007 C027 C039 0.6(7) . . . . ?
C02F S007 C027 C03K 179.2(7) . . . . ?
C02F C00Z C030 C03L 179.9(7) . . . . ?
C02F C00Z C030 C03N -0.1(12) . . . . ?
C02F C03D C03N C030 0.9(11) . . . . ?
C02F C03D C03N C04T -116.0(11) . . . . ?
C02F C03D C03N C04U 116.1(9) . . . . ?
C02G C02R C03M C01R -179.5(8) . . . . ?
C02G C02R C03M C03S 4.0(15) . . . . ?
C02H C01F C02S C01Q -4.3(10) . . . . ?
C02H C01F C02S C03U -178.9(9) . . . . ?
C02I C01K C02C S00C -2.2(10) . . . . ?
C02I C01K C02C C047 174.1(9) . . . . ?
C02J C019 C01K C02C -170.0(8) . . . . ?
C02J C019 C01K C02I 4.8(12) . . . . ?
C02J C023 C03E O00L -165.6(8) . . . . ?
C02J C023 C03E C02I 11.4(12) . . . . ?
C02K S003 C01E C01C -180.0(9) . . . . ?
C02K S003 C01E C01L -1.4(7) . . . . ?
C02K C01M C023 C02J -177.2(8) . . . . ?
C02K C01M C023 C03E -1.5(16) . . . . ?
C02L C01Q C02S C01F 4.1(10) . . . . ?
C02L C01Q C02S C03U 179.2(8) . . . . ?
C02L C01Q C040 C04I 179.3(9) . . . . ?
C02L C02H C02V C02P 175.1(9) . . . . ?
C02M C00V C010 C01T 168.7(7) . . . . ?
C02M C00V C010 C034 -17.2(10) . . . . ?
C02N C016 C01I C01H -177.9(8) . . . . ?
C02N C016 C01I C022 5.8(14) . . . . ?
C02N C016 C01U C020 176.0(8) . . . . ?
C02N C016 C01U C03J -1.7(14) . . . . ?
C02O C03F C04C C04D -0.3(14) . . . . ?
C02O C03V C046 F00R 178.4(9) . . . . ?
C02O C03V C046 C04D 2.0(19) . . . . ?
C02P S00A C02D C02B 180.0(10) . . . . ?
C02P S00A C02D C043 0.4(8) . . . . ?
C02Q C013 C034 C010 3.0(12) . . . . ?
C02Q C013 C034 C03I 178.3(8) . . . . ?
C02R C03M C03S C044 -179.3(9) . . . . ?
C02S C01F C02H C02L 2.8(9) . . . . ?
C02S C01F C02H C02V 179.6(8) . . . . ?
C02S C01Q C02L C02A 180.0(9) . . . . ?
C02S C01Q C02L C02H -2.3(10) . . . . ?
C02S C01Q C040 C04I 3.3(13) . . . . ?
C02S C03U C03W F00N 177.1(8) . . . . ?
C02S C03U C03W C04I -7.4(17) . . . . ?
C02T C025 C03F C02O 178.2(8) . . . . ?
C02T C025 C03F C04C -2.7(15) . . . . ?
C02V C02H C02L C01Q -177.1(8) . . . . ?
C02V C02H C02L C02A 0.4(15) . . . . ?
C02V C02P C048 C043 178.6(8) . . . . ?
C02W C032 C03A C02E 0.3(14) . . . . ?
C02X C033 C041 F00M 177.5(8) . . . . ?
C02X C033 C041 C03J -0.8(17) . . . . ?
C02Y C042 C04P C054 2.6(17) . . . . ?
C02Y C050 C051 C054 6.4(19) . . . . ?
C02Z C02B C02D S00A 178.8(8) . . . . ?
C02Z C02B C02D C043 -1.6(11) . . . . ?
C02Z C04S C04Z C05L -73.9(14) . . . . ?
C02Z C04S C05K C04R 60.8(14) . . . . ?
C030 C00Z C02F S007 -179.2(8) . . . . ?
C030 C00Z C02F C03D 0.8(10) . . . . ?
C030 C03N C04T C04F -53.1(14) . . . . ?
C030 C03N C04U C3 55.4(13) . . . . ?
C034 C010 C01T S00B -4.6(9) . . . . ?
C034 C010 C01T C00W 174.9(8) . . . . ?
C034 C013 C02Q C01O 169.3(7) . . . . ?
C034 C013 C02Q C02M -3.4(11) . . . . ?
C034 C03I C04K C05N -119.4(11) . . . . ?
C034 C03I C04K C059 56.7(14) . . . . ?
C035 C01L C029 C00U 173.3(10) . . . . ?
C035 C01L C029 C03X 57.4(14) . . . . ?
C035 C01L C029 C04V -68.1(14) . . . . ?
C037 C021 C03C C03Y -175.3(6) . . . . ?
C037 C03Q C04L C05G -175.6(11) . . . . ?
C037 C03Q C057 C05T -67.8(14) . . . . ?
C039 C027 C03K S009 11.3(10) . . . . ?
C039 C027 C03K C02J -162.7(9) . . . . ?
C039 C03D C03N C030 175.9(9) . . . . ?
C039 C03D C03N C04T 58.9(14) . . . . ?
C039 C03D C03N C04U -69.0(15) . . . . ?
C03C C021 C037 C03Q -61.6(9) . . . . ?
C03C C03Y C053 C05M -179.9(10) . . . . ?
C03C C03Y C056 C061 56.3(14) . . . . ?
C03D C03N C04T C04F 52.1(13) . . . . ?
C03D C03N C04U C3 -49.1(14) . . . . ?
C03E C023 C02J C019 8.0(12) . . . . ?
C03E C023 C02J C03K -176.6(7) . . . . ?
C03E C02I C03Z S00C 171.5(7) . . . . ?
C03E C02I C03Z C02Y -11.9(15) . . . . ?
C03F C025 C02T C012 -177.7(8) . . . . ?
C03F C025 C02T C04A 0.5(14) . . . . ?
C03F C02O C03V C046 0.2(15) . . . . ?
C03F C04C C04D F026 -178.1(9) . . . . ?
C03F C04C C04D C046 2.4(18) . . . . ?
C03G C01R C03M C02R -178.5(8) . . . . ?
C03G C01R C03M C03S -1.6(14) . . . . ?
C03H C01N C01V S008 -16.3(11) . . . . ?
C03H C01N C01V C02M 157.3(9) . . . . ?
C03H C02Z C04S C043 -175.0(11) . . . . ?
C03H C02Z C04S C04Z -53.6(16) . . . . ?
C03H C02Z C04S C05K 60.3(16) . . . . ?
C03I S00B C01T C00W -178.6(7) . . . . ?
C03I S00B C01T C010 1.0(7) . . . . ?
C03I C04K C05N C05W 176.2(7) . . . . ?
C03I C04K C059 C055 -175.9(7) . . . . ?
C03J C01U C020 C01H -179.1(7) . . . . ?
C03J C01U C020 C02X -1.5(12) . . . . ?
C03K S009 C01M C023 -1.3(7) . . . . ?
C03K S009 C01M C02K 177.6(6) . . . . ?
C03K C027 C039 C03D -177.6(7) . . . . ?
C03L C01J C022 C01I -179.9(9) . . . . ?
C03L C030 C03N C03D 179.6(11) . . . . ?
C03L C030 C03N C04T -63.1(16) . . . . ?
C03L C030 C03N C04U 62.3(16) . . . . ?
C03M C01R C03G C04E 1.5(15) . . . . ?
C03M C03S C044 F00O 178.4(8) . . . . ?
C03M C03S C044 C04E -7.9(17) . . . . ?
C03N C030 C03L C01J -179.7(11) . . . . ?
C03N C04U C3 C12 77.1(17) . . . . ?
C03N C04U C3 C14 -156.1(11) . . . . ?
C03O C05P C21 C05J 170.3(17) . . . . ?
C03R C02G C02R C028 176.5(8) . . . . ?
C03R C02G C02R C03M -8.5(14) . . . . ?
C03S C044 C04E F00Y -177.4(10) . . . . ?
C03S C044 C04E C03G 8.0(19) . . . . ?
C03T C047 C04X C04O 1.9(16) . . . . ?
C03T C04G C04M C04O 3.9(19) . . . . ?
C03U C03W C04I F00Q -179.5(9) . . . . ?
C03U C03W C04I C040 6.9(18) . . . . ?
C03V C02O C03F C025 178.2(9) . . . . ?
C03V C02O C03F C04C -1.0(15) . . . . ?
C03V C046 C04D F026 177.1(11) . . . . ?
C03V C046 C04D C04C -3(2) . . . . ?
C03X C029 C04V C04N -83.1(14) . . . . ?
C03X C03O C05P C21 -176.9(12) . . . . ?
C03X C03O C22 C05R 142.4(12) . . . . ?
C03Y C056 C061 C19 -173.8(13) . . . . ?
C03Z S00C C02C C01K 2.5(7) . . . . ?
C03Z S00C C02C C047 -174.8(7) . . . . ?
C03Z C02I C03E O00L -14.5(14) . . . . ?
C03Z C02I C03E C023 168.5(8) . . . . ?
C03Z C02Y C042 C04P 177.1(8) . . . . ?
C03Z C02Y C050 C051 178.3(9) . . . . ?
C040 C01Q C02L C02A 3.6(16) . . . . ?
C040 C01Q C02L C02H -178.7(9) . . . . ?
C040 C01Q C02S C01F -179.0(8) . . . . ?
C040 C01Q C02S C03U -3.9(14) . . . . ?
C042 C02Y C03Z S00C 147.3(9) . . . . ?
C042 C02Y C03Z C02I -29.1(15) . . . . ?
C042 C02Y C050 C051 -3.8(16) . . . . ?
C042 C04P C054 C051 0(2) . . . . ?
C043 C04S C04Z C05L 39.0(14) . . . . ?
C043 C04S C05K C04R -51.7(16) . . . . ?
C047 C03T C04G C04M -1.4(14) . . . . ?
C048 C02P C02V C02H -179.4(9) . . . . ?
C048 C043 C04S C02Z -178.1(11) . . . . ?
C048 C043 C04S C04Z 60.5(16) . . . . ?
C048 C043 C04S C05K -60.1(18) . . . . ?
C049 C02A C02L C01Q 176.4(8) . . . . ?
C049 C02A C02L C02H -0.8(16) . . . . ?
C04F C04W C058 C05S -174.6(12) . . . . ?
C04G C03T C047 C02C -177.0(8) . . . . ?
C04G C03T C047 C04X -1.4(13) . . . . ?
C04G C04M C04O C04X -4(2) . . . . ?
C04H C02A C02L C01Q 1.2(15) . . . . ?
C04H C02A C02L C02H -176.0(9) . . . . ?
C04K C05N C05W C05F 0.0 . . . . ?
C05N C04K C059 C055 0.0 . . . . ?
C05N C05W C05F C055 0.0 . . . . ?
C05W C05F C055 C059 0.0 . . . . ?
C05F C055 C059 C04K 0.0 . . . . ?
C059 C04K C05N C05W 0.0 . . . . ?
C04L C03Q C057 C05T 57.5(15) . . . . ?
C04M C04O C04X C047 0(2) . . . . ?
C04S C02Z C03H C01N 171.5(11) . . . . ?
C04S C043 C048 C02P -177.8(11) . . . . ?
C04S C04Z C05L C05Y -103.5(19) . . . . ?
C04S C04Z C05L C18 110.6(15) . . . . ?
C04T C03N C04U C3 -178.2(10) . . . . ?
C04T C04F C04W C058 64.2(16) . . . . ?
C04T C04F C05U C060 168.0(13) . . . . ?
C04U C03N C04T C04F -178.5(10) . . . . ?
C04V C029 C03X C03O -176.5(8) . . . . ?
C04W C04F C04T C03N 78.0(16) . . . . ?
C04W C04F C05U C060 -64.1(18) . . . . ?
C04W C058 C05S C064 179.7(11) . . . . ?
C04Z C04S C05K C04R -178.0(10) . . . . ?
C050 C02Y C03Z S00C -34.9(11) . . . . ?
C050 C02Y C03Z C02I 148.7(10) . . . . ?
C050 C02Y C042 C04P -0.6(17) . . . . ?
C050 C051 C054 C04P -5(2) . . . . ?
C053 C03Y C056 C061 -71.7(15) . . . . ?
C056 C03Y C053 C05M -55.0(14) . . . . ?
C056 C061 C19 C20 -174.7(14) . . . . ?
C057 C03Q C04L C05G 61.6(15) . . . . ?
C05E C04R C05K C04S 66.0(16) . . . . ?
C05E C04R C11 C16 -64.6(18) . . . . ?
C05E C05B C5 C05D 176.5(14) . . . . ?
C05K C04R C05E C05B 59.8(16) . . . . ?
C05K C04R C11 C16 165.8(14) . . . . ?
C05K C04S C04Z C05L 168.2(11) . . . . ?
C05P C03O C03X C029 144.4(10) . . . . ?
C05P C03O C22 C05R -94.9(14) . . . . ?
C05U C04F C04T C03N -157.9(11) . . . . ?
C05U C04F C04W C058 -60.0(16) . . . . ?
C4 C04N C04V C029 -81(2) . . . . ?
C5 C05B C05E C04R -167.8(12) . . . . ?
C11 C04R C05E C05B -56.1(15) . . . . ?
C11 C04R C05K C04S -175.9(12) . . . . ?
C0AA C04N C04V C029 125.1(15) . . . . ?
Cl2 C1 C2 C6 -178.4(9) . . . . ?
Cl2 C1 C9 C8 174.9(10) . . . . ?
C1 C2 C6 C7 -2(2) . . . . ?
C2 C1 C9 C8 -6.7(17) . . . . ?
C2 C6 C7 C8 4(3) . . . . ?
C6 C7 C8 C9 -7(3) . . . . ?
C7 C8 C9 C1 9(2) . . . . ?
C9 C1 C2 C6 3.2(16) . . . . ?
C22 C03O C03X C029 -101.7(11) . . . . ?
C22 C03O C05P C21 74.6(16) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 -0.452 2235.5 533.4 ?
2 0.500 0.000 0.000 34.2 8.8 ?
3 0.496 0.159 0.519 24.3 1.7 ?
4 0.504 0.841 0.481 24.3 1.7 ?

_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 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.471
