#------------------------------------------------------------------------------
#$Date: 2020-12-30 01:31:12 +0200 (Wed, 30 Dec 2020) $
#$Revision: 260205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003844.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_4003844
loop_
_publ_author_name
'Jia, Boyu'
'Li, Mengyang'
'Zhou, Jiadong'
'Xiao, Yiqun'
'Zhang, Shenghan'
'Wang, Jiayu'
'Lu, Xinhui'
'Xie, Zengqi'
'Tang, Zheng'
'Zhan, Xiaowei'
_publ_section_title
;
 Isomeric Effect in Unidirectionally Extended Fused-Ring Electron
 Acceptors
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c04318
_journal_year                    2020
_chemical_formula_moiety
'0.5(C116 H90 F4 N4 O2 S4), 0.5(C116 H96 F4 N4 O2 S4)'
_chemical_formula_sum            'C116 H93 F4 N4 O2 S4'
_chemical_formula_weight         1779.18
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.789(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.301(3)
_cell_length_b                   37.511(5)
_cell_length_c                   27.083(5)
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      48.3430
_cell_measurement_theta_min      2.6300
_cell_volume                     21905(6)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -79.00 -43.00   0.50    5.00    --    0.00 -57.00 -30.00   72
  2  ω    -61.00  10.00   0.50    5.00    --    0.00 -57.00-180.00  142
  3  ω    -77.00 -52.00   0.50    5.00    --    0.00 -37.00-150.00   50
  4  ω     17.00  94.00   0.50   20.00    --    5.00  37.00 -60.00  154
  5  ω   -112.00 -75.00   0.50   20.00    --  -98.80  72.00 -90.00   74
  6  ω    -71.00 -38.00   0.50   20.00    --  -98.80  72.00 -90.00   66
  7  ω   -113.00 -85.00   0.50   20.00    --  -98.80 -72.00  90.00   56
  8  ω   -113.00 -78.00   0.50   20.00    --  -98.80  72.00 -60.00   70
  9  ω   -180.00 -85.00   0.50   20.00    --  -98.80 -19.00-120.00  190
 10  ω    -64.00 -13.00   0.50   20.00    --  -98.80  72.00 -60.00  102
 11  ω   -185.00-156.00   0.50   20.00    --  -98.80 -72.00  60.00   58
 12  ω   -125.00 -99.00   0.50   20.00    --  -98.80 -72.00  60.00   52
 13  ω   -188.00 -87.00   0.50   20.00    --  -98.80 -37.00-150.00  202
 14  ω    -86.00 -60.00   0.50   20.00    --  -98.80  72.00   0.00   52
 15  ω   -112.00 -16.00   0.50   20.00    --  -98.80  72.00 -30.00  192
 16  ω   -168.00 -92.00   0.50   20.00    --  -98.80 -72.00-180.00  152
 17  ω    -91.00 -17.00   0.50   20.00    --  -98.80  37.00 -30.00  148
;
_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      0.0474919000
_diffrn_orient_matrix_UB_12      -0.0012635000
_diffrn_orient_matrix_UB_13      -0.0325858000
_diffrn_orient_matrix_UB_21      0.0136303000
_diffrn_orient_matrix_UB_22      -0.0394417000
_diffrn_orient_matrix_UB_23      0.0143133000
_diffrn_orient_matrix_UB_31      -0.0518009000
_diffrn_orient_matrix_UB_32      -0.0109297000
_diffrn_orient_matrix_UB_33      -0.0469390000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            127363
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         2.582
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32574
_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_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       plate
_exptl_crystal_F_000             7464
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2347
_refine_ls_number_reflns         42174
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.2159
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0.001
_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          0.3250
_refine_ls_wR_factor_ref         0.3910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14280
_reflns_number_total             42174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c04318_si_002.cif
_cod_data_source_block           aoic
_cod_database_code               4003844
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2AA-C3AA
 2.45 with sigma of 0.01
 C5-C4AA
 2.45 with sigma of 0.01
 C3AA-C4AA
 1.5 with sigma of 0.01
 C5AA-C4 = C4-C6AA = C6AA-C7AA = C7AA-C8AA
 1.5 with sigma of 0.01
 C068-C3 = C3-C9AA = C9AA-C25 = C25-C6 = C6-C0BA
 1.5 with sigma of 0.01
 C25-C0BA
 2.45 with sigma of 0.01
3. Rigid bond restraints
 C065, C5, C2AA, C3AA, C4AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C068, C3, C9AA, C25, C6, C0BA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C05W) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C06G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C065) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA)
\\sim Ueq, Uanis(C4AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C5AA) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C7AA)
\\sim Ueq, Uanis(C8AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C068) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C0BA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C03N(H03A,H03B), C03S(H03D,H03F), C045(H04A,H04B), C046(H04C,H04D), C04J(H04E,
 H04F), C04Q(H04G,H04H), C04U(H04I,H04J), C04V(H04L,H04M), C050(H05A,H05B),
 C052(H05C,H05D), C055(H05E,H05F), C05H(H1AA,H), C05J(H2AA,HA), C05L(H05P,H05Q),
  C05P(H05R,H05S), C05S(H6AA,HB), C05T(H05U,H05V), C05U(H05W,H05X), C05W(H8AA,
 HC), C05Z(H05Z,HD), C063(H06A,H06B), C065(H06X,H06Y), C067(H06C,H06D),
 C068(H06Z,HE), C06A(H06E,H06F), C06B(H06G,H06H), C06C(H06,HF), C06E(H06I,H06J),
  C06H(H06N,H06O), C06I(H0BA,HG), C06J(H1BA,HH), C06K(H06P,H06Q), C072(H07A,
 H07B), C18(H18A,H18B), C5(H5A,H5B), C0AA(H0AB,H0AC), C10(H10A,H10B), C7(H7A,
 H7B), C1(H1A,H1B), C2AA(H2AB,H2AC), C3AA(H3AB,H3AC), C12(H12A,H12B), C5AA(H5AB,
 H5AC), C3(H3A,H3B), C4(H4A,H4B), C6AA(H6AB,H6AC), C7AA(H7AB,H7AC), C6(H6A,H6B),
  C9AA(H9AB,H9AC), C25(H25A,H25B)
5.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C017(H017), C01A(H01A), C01B(H01B), C01C(H01C),
 C01F(H01F), C01O(H01O), C01X(H01X), C01Y(H01Y), C020(H020), C027(H027),
 C028(H028), C02B(H02B), C02D(H02D), C02H(H02H), C02K(H02K), C02M(H02M),
 C02P(H02P), C02V(H02V), C02Y(H02Y), C030(H030), C032(H032), C038(H038),
 C039(H039), C03C(H03C), C03E(H03E), C03H(H03H), C03I(H03I), C03K(H03K),
 C03Q(H03Q), C03R(H03R), C03U(H03U), C03V(H03V), C03W(H03W), C03Y(H03Y),
 C041(H041), C043(H043), C044(H044), C048(H048), C04D(H04O), C04K(H04K),
 C04M(H04P), C04N(H04N), C04P(H04Q), C04R(H04R), C04S(H04S), C04T(H04T),
 C04X(H04X), C04Y(H04Y), C053(H053), C057(H057), C058(H058), C059(H059),
 C05A(H05), C05C(H0AA), C05D(H05J), C05F(H05N), C05G(H05O), C05N(H3AA),
 C05O(H4AA), C05Q(H5AA), C05R(H05T), C05V(H7AA), C05X(H05Y), C05Y(H9AA),
 C061(H061), C064(H064)
5.c Idealised Me refined as rotating group:
 C056(H05G,H05H,H05I), C05E(H05K,H05L,H05M), C060(H06U,H06V,H06W), C06F(H06K,
 H06L,H06M), C06T(H06R,H06S,H06T), C1AA(H1AB,H1AC,H1AD)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.633
_oxdiff_exptl_absorpt_empirical_full_min 0.452
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
S01 S 0.82501(7) 0.59043(4) 0.59820(6) 0.0844(4) Uani 1 1 d . . . . .
S02 S 0.63229(7) 0.58456(4) 0.57724(6) 0.0815(4) Uani 1 1 d . . . . .
S03 S 0.18757(7) 0.37706(4) 0.27449(6) 0.0913(5) Uani 1 1 d . . . . .
S04 S 0.88937(7) 0.68509(4) 0.58735(7) 0.0928(5) Uani 1 1 d . . . . .
S05 S 0.27989(7) 0.47386(5) 0.27365(6) 0.0907(5) Uani 1 1 d . . . . .
S06 S 0.00736(7) 0.38434(5) 0.25143(7) 0.0960(5) Uani 1 1 d . . . . .
S07 S -0.34298(7) 0.48702(5) 0.21043(6) 0.0952(5) Uani 1 1 d . . . . .
S08 S 0.88811(10) 0.90766(4) 0.54502(7) 0.1099(6) Uani 1 1 d . . . . .
F009 F 0.31600(18) 0.43583(11) 0.53132(15) 0.1198(12) Uani 1 1 d . . . . .
F00A F 0.29183(19) 0.50458(12) 0.52173(16) 0.1260(13) Uani 1 1 d . . . . .
O00B O 0.5179(2) 0.55949(12) 0.57003(17) 0.0998(13) Uani 1 1 d . . . . .
F00C F 0.5566(2) 0.61494(12) 0.31467(17) 0.1333(14) Uani 1 1 d . . . . .
O00D O 0.3718(2) 0.52230(12) 0.28578(18) 0.1087(14) Uani 1 1 d . . . . .
F00E F 0.6553(2) 0.57210(12) 0.33463(17) 0.1307(14) Uani 1 1 d . . . . .
O00F O -0.4258(2) 0.54266(14) 0.19846(18) 0.1155(15) Uani 1 1 d . . . . .
F00G F -0.5931(2) 0.64626(15) 0.17994(17) 0.1494(17) Uani 1 1 d . . . . .
C00H C 0.8181(3) 0.66730(15) 0.5831(2) 0.0834(16) Uani 1 1 d . . . . .
C00I C 0.7523(3) 0.57377(15) 0.5933(2) 0.0797(15) Uani 1 1 d . . . . .
C00J C 0.2223(3) 0.44389(16) 0.27121(19) 0.0800(16) Uani 1 1 d . . . . .
F00K F -0.6961(2) 0.61036(15) 0.1585(2) 0.179(2) Uani 1 1 d . . . . .
C00L C 0.7043(3) 0.60120(14) 0.5838(2) 0.0746(14) Uani 1 1 d . . . . .
C00M C 0.7071(3) 0.67316(15) 0.5716(2) 0.0839(16) Uani 1 1 d . . . . .
C00N C 0.7942(3) 0.63260(14) 0.5869(2) 0.0804(15) Uani 1 1 d . . . . .
C00O C 0.1202(3) 0.49339(17) 0.3064(2) 0.0879(17) Uani 1 1 d . . . . .
C00P C 0.1576(3) 0.44481(18) 0.2625(2) 0.0839(16) Uani 1 1 d . . . . .
C00Q C -0.0142(3) 0.45221(18) 0.2391(2) 0.0869(17) Uani 1 1 d . . . . .
C00R C -0.1239(3) 0.45953(18) 0.2260(2) 0.0865(17) Uani 1 1 d . . . . .
C00S C 0.6594(3) 0.67779(15) 0.5191(2) 0.0842(16) Uani 1 1 d . . . . .
C00T C 0.7313(3) 0.63428(15) 0.5802(2) 0.0800(15) Uani 1 1 d . . . . .
C00U C 0.7697(3) 0.69171(15) 0.5735(2) 0.0815(15) Uani 1 1 d . . . . .
C00V C 0.0504(3) 0.44922(17) 0.2482(2) 0.0809(16) Uani 1 1 d . . . . .
C00W C 0.1620(3) 0.52156(17) 0.3166(3) 0.0899(17) Uani 1 1 d . . . . .
H00W H 0.180844 0.529230 0.291529 0.108 Uiso 1 1 calc R . . . .
C00X C 0.5158(3) 0.52669(19) 0.5667(2) 0.0843(16) Uani 1 1 d . . . . .
C00Y C 0.6629(3) 0.65817(16) 0.4773(3) 0.0878(16) Uani 1 1 d . . . . .
H00Y H 0.694271 0.641289 0.480664 0.105 Uiso 1 1 calc R . . . .
O00Z O 0.8343(3) 0.97060(14) 0.5305(2) 0.146(2) Uani 1 1 d . . . . .
C010 C 0.7923(3) 0.72649(16) 0.5686(2) 0.0921(17) Uani 1 1 d . . . . .
C011 C -0.0521(3) 0.5081(2) 0.2733(3) 0.0885(17) Uani 1 1 d . . . . .
C012 C 0.6626(3) 0.54121(14) 0.5872(2) 0.0805(15) Uani 1 1 d . . . . .
C013 C 0.5668(3) 0.50111(15) 0.5751(2) 0.0779(15) Uani 1 1 d . . . . .
C014 C 0.2458(3) 0.40757(17) 0.2773(2) 0.0831(16) Uani 1 1 d . . . . .
C015 C 0.8810(3) 0.76110(16) 0.5722(3) 0.0944(18) Uani 1 1 d . . . . .
C016 C 0.8974(4) 0.83186(16) 0.5605(2) 0.0934(18) Uani 1 1 d . . . . .
C017 C 0.3090(3) 0.40672(18) 0.2869(2) 0.0862(17) Uani 1 1 d . . . . .
H017 H 0.331607 0.385643 0.292991 0.103 Uiso 1 1 calc R . . . .
C018 C 0.1332(3) 0.41066(18) 0.2630(2) 0.0873(17) Uani 1 1 d . . . . .
C019 C 0.1064(3) 0.47218(16) 0.2548(2) 0.0798(16) Uani 1 1 d . . . . .
C01A C 0.6118(3) 0.70221(17) 0.5133(3) 0.102(2) Uani 1 1 d . . . . .
H01A H 0.606559 0.715246 0.541084 0.122 Uiso 1 1 calc R . . . .
C01B C 0.6278(3) 0.50924(16) 0.5859(2) 0.0837(16) Uani 1 1 d . . . . .
H01B H 0.652915 0.489240 0.594430 0.100 Uiso 1 1 calc R . . . .
C01C C 0.0951(3) 0.48284(17) 0.3460(3) 0.0898(17) Uani 1 1 d . . . . .
H01C H 0.067989 0.463574 0.341513 0.108 Uiso 1 1 calc R . . . .
C01D C 0.8552(3) 0.72655(15) 0.5752(3) 0.0956(18) Uani 1 1 d . . . . .
C01E C 0.4822(4) 0.5289(2) 0.3079(2) 0.0940(18) Uani 1 1 d . . . . .
C01F C 0.7260(3) 0.54008(16) 0.5961(2) 0.0833(16) Uani 1 1 d . . . . .
H01F H 0.749056 0.519201 0.603332 0.100 Uiso 1 1 calc R . . . .
C01G C 0.8286(3) 0.78409(17) 0.5607(3) 0.106(2) Uani 1 1 d . . . . .
C01H C 0.3374(3) 0.44079(19) 0.2868(2) 0.0905(18) Uani 1 1 d . . . . .
C01I C -0.1092(3) 0.4231(2) 0.2330(2) 0.0924(18) Uani 1 1 d . . . . .
C01J C -0.2280(3) 0.44817(19) 0.2239(2) 0.0882(17) Uani 1 1 d . . . . .
C01K C -0.0649(3) 0.48165(17) 0.2280(2) 0.0866(17) Uani 1 1 d . . . . .
C01L C -0.3203(3) 0.4199(2) 0.2210(2) 0.0883(17) Uani 1 1 d . . . . .
C01M C -0.2149(3) 0.4106(2) 0.2306(2) 0.0941(18) Uani 1 1 d . . . . .
C01N C -0.0445(3) 0.41963(18) 0.2387(2) 0.0924(18) Uani 1 1 d . . . . .
C01O C 0.1103(3) 0.50088(19) 0.3924(2) 0.0908(18) Uani 1 1 d . . . . .
H01O H 0.091943 0.493748 0.418021 0.109 Uiso 1 1 calc R . . . .
C01P C 0.4724(3) 0.46947(17) 0.5581(2) 0.0879(17) Uani 1 1 d . . . . .
C01Q C 0.0675(3) 0.41308(17) 0.2537(2) 0.0882(17) Uani 1 1 d . . . . .
C01R C 0.1508(3) 0.52848(19) 0.4016(3) 0.0914(18) Uani 1 1 d . . . . .
C01S C -0.2723(3) 0.38962(18) 0.2330(2) 0.0915(17) Uani 1 1 d . . . . .
C01T C 0.9494(3) 0.80891(18) 0.5737(2) 0.0932(18) Uani 1 1 d . . . . .
C01U C 0.4578(3) 0.50672(18) 0.5569(2) 0.0904(18) Uani 1 1 d . . . . .
N01V N 0.6656(4) 0.44520(19) 0.3519(3) 0.130(2) Uani 1 1 d . . . . .
C01W C 0.7670(3) 0.76393(16) 0.5576(3) 0.103(2) Uani 1 1 d . . . . .
C01X C -0.1817(3) 0.47164(19) 0.2229(2) 0.0927(18) Uani 1 1 d . . . . .
H01X H -0.189979 0.495967 0.220146 0.111 Uiso 1 1 calc R . . . .
C01Y C 0.9405(3) 0.77302(17) 0.5790(2) 0.0948(18) Uani 1 1 d . . . . .
H01Y H 0.973882 0.757332 0.586930 0.114 Uiso 1 1 calc R . . . .
C01Z C 0.5393(3) 0.46538(17) 0.5683(3) 0.0932(18) Uani 1 1 d . . . . .
C020 C -0.1571(3) 0.39807(19) 0.2340(2) 0.0949(18) Uani 1 1 d . . . . .
H020 H -0.148785 0.373756 0.236908 0.114 Uiso 1 1 calc R . . . .
C021 C -0.4048(3) 0.45850(19) 0.2061(2) 0.0948(19) Uani 1 1 d . . . . .
C022 C 1.0706(5) 1.0216(2) 0.5738(3) 0.110(3) Uani 1 1 d . . . . .
C023 C 0.4232(4) 0.5095(2) 0.2967(2) 0.0961(19) Uani 1 1 d . . . . .
C024 C 0.5476(3) 0.4409(2) 0.3207(2) 0.0967(19) Uani 1 1 d . . . . .
F025 F 0.7307(3) 1.09726(13) 0.4864(3) 0.185(2) Uani 1 1 d . . . . .
C026 C -0.0263(3) 0.5514(2) 0.3615(3) 0.0988(19) Uani 1 1 d . . . . .
C027 C -0.4714(3) 0.4665(2) 0.1944(2) 0.104(2) Uani 1 1 d . . . . .
H027 H -0.496225 0.446427 0.192534 0.124 Uiso 1 1 calc R . . . .
C028 C 0.4020(3) 0.44390(19) 0.2964(2) 0.0894(17) Uani 1 1 d . . . . .
H028 H 0.421521 0.421799 0.300807 0.107 Uiso 1 1 calc R . . . .
C029 C 0.6817(4) 0.68092(17) 0.6180(3) 0.0980(19) Uani 1 1 d . . . . .
C02A C 0.9214(4) 0.86699(17) 0.5567(2) 0.0989(19) Uani 1 1 d . . . . .
C02B C 0.1756(3) 0.53803(18) 0.3628(3) 0.101(2) Uani 1 1 d . . . . .
H02B H 0.203551 0.556911 0.368151 0.122 Uiso 1 1 calc R . . . .
C02C C 0.4427(3) 0.47080(19) 0.3009(2) 0.0876(17) Uani 1 1 d . . . . .
C02D C 0.8365(4) 0.82066(17) 0.5529(3) 0.103(2) Uani 1 1 d . . . . .
H02D H 0.803196 0.836264 0.543177 0.124 Uiso 1 1 calc R . . . .
C02E C 0.9571(4) 1.03156(17) 0.5512(2) 0.097(2) Uani 1 1 d . . . . .
C02F C -0.5039(3) 0.4976(2) 0.1857(2) 0.0889(17) Uani 1 1 d . . . . .
C02G C -0.2930(3) 0.4529(2) 0.2195(2) 0.0926(18) Uani 1 1 d . . . . .
C02H C 0.4232(3) 0.44545(18) 0.5503(2) 0.0904(17) Uani 1 1 d . . . . .
H02H H 0.430417 0.421012 0.552333 0.108 Uiso 1 1 calc R . . . .
C02I C -0.2887(3) 0.3610(2) 0.1908(3) 0.107(2) Uani 1 1 d . . . . .
C02J C 0.5325(3) 0.5067(2) 0.3173(2) 0.0886(17) Uani 1 1 d . . . . .
C02K C -0.0198(3) 0.5635(2) 0.3149(3) 0.113(2) Uani 1 1 d . . . . .
H02K H -0.006507 0.586824 0.312364 0.136 Uiso 1 1 calc R . . . .
C02L C 0.1060(3) 0.4967(2) 0.2079(3) 0.0973(19) Uani 1 1 d . . . . .
C02M C -0.3834(3) 0.42328(19) 0.2138(2) 0.0954(18) Uani 1 1 d . . . . .
H02M H -0.409462 0.403960 0.214042 0.115 Uiso 1 1 calc R . . . .
C02N C 0.9846(4) 0.86691(18) 0.5667(2) 0.102(2) Uani 1 1 d . . . . .
C02O C 1.0176(4) 1.0436(2) 0.5657(3) 0.102(2) Uani 1 1 d . . . . .
C02P C 0.3977(3) 0.51862(19) 0.5450(2) 0.0932(18) Uani 1 1 d . . . . .
H02P H 0.389258 0.542936 0.543409 0.112 Uiso 1 1 calc R . . . .
C02Q C 0.3507(4) 0.4947(3) 0.5355(3) 0.103(2) Uani 1 1 d . . . . .
N02R N 0.5119(3) 0.3766(2) 0.3059(3) 0.132(2) Uani 1 1 d . . . . .
C02S C -0.0722(3) 0.49768(19) 0.1745(3) 0.1002(19) Uani 1 1 d . . . . .
C02T C 0.5092(3) 0.46974(19) 0.3141(2) 0.0873(17) Uani 1 1 d . . . . .
C02U C -0.5345(3) 0.5588(3) 0.1809(2) 0.107(2) Uani 1 1 d . . . . .
C02V C 1.0353(4) 0.81431(19) 0.6774(3) 0.113(2) Uani 1 1 d . . . . .
H02V H 0.997350 0.802630 0.672053 0.135 Uiso 1 1 calc R . . . .
C02W C -0.4794(4) 0.5320(2) 0.1901(3) 0.102(2) Uani 1 1 d . . . . .
C02X C 0.5262(3) 0.4051(2) 0.3126(3) 0.101(2) Uani 1 1 d . . . . .
C02Y C 0.6213(3) 0.6627(2) 0.4303(3) 0.107(2) Uani 1 1 d . . . . .
H02Y H 0.624585 0.648478 0.402961 0.129 Uiso 1 1 calc R . . . .
C02Z C 1.0101(3) 0.82975(18) 0.5801(3) 0.104(2) Uani 1 1 d . . . . .
C030 C -0.0603(3) 0.4954(2) 0.3190(3) 0.0998(19) Uani 1 1 d . . . . .
H030 H -0.074767 0.472355 0.321147 0.120 Uiso 1 1 calc R . . . .
C031 C 0.3647(4) 0.4585(2) 0.5398(3) 0.101(2) Uani 1 1 d . . . . .
C032 C 0.6238(3) 0.66986(16) 0.6195(3) 0.0964(19) Uani 1 1 d . . . . .
H032 H 0.599034 0.658129 0.591304 0.116 Uiso 1 1 calc R . . . .
C033 C 0.7270(3) 0.76944(19) 0.5048(4) 0.122(3) Uani 1 1 d . . . . .
C034 C -0.6134(4) 0.4726(3) 0.1618(3) 0.112(2) Uani 1 1 d . . . . .
C035 C 1.0440(4) 0.8146(2) 0.5418(4) 0.114(2) Uani 1 1 d . . . . .
C036 C 0.6127(4) 0.4433(2) 0.3381(3) 0.107(2) Uani 1 1 d . . . . .
N037 N 1.1194(4) 1.0045(3) 0.5811(3) 0.161(3) Uani 1 1 d . . . . .
C038 C -0.0329(3) 0.5413(2) 0.2704(3) 0.104(2) Uani 1 1 d . . . . .
H038 H -0.027954 0.550165 0.239623 0.124 Uiso 1 1 calc R . . . .
C039 C 0.5723(4) 0.7070(2) 0.4656(4) 0.119(2) Uani 1 1 d . . . . .
H039 H 0.541464 0.724194 0.461913 0.143 Uiso 1 1 calc R . . . .
C03A C 0.5755(3) 0.6878(2) 0.4232(3) 0.111(2) Uani 1 1 d . . . . .
C03B C 1.0507(3) 0.82932(19) 0.6352(3) 0.109(2) Uani 1 1 d . . . . .
C03C C -0.0441(3) 0.4851(2) 0.1389(3) 0.103(2) Uani 1 1 d . . . . .
H03C H -0.015950 0.466505 0.148491 0.123 Uiso 1 1 calc R . . . .
C03D C 0.6000(4) 0.5573(3) 0.3251(3) 0.111(2) Uani 1 1 d . . . . .
C03E C 0.0839(3) 0.53090(19) 0.2060(3) 0.106(2) Uani 1 1 d . . . . .
H03E H 0.069371 0.540000 0.232680 0.127 Uiso 1 1 calc R . . . .
C03F C 0.9600(4) 0.9275(2) 0.5562(2) 0.111(2) Uani 1 1 d . . . . .
C03G C 0.8521(4) 1.03288(19) 0.5279(3) 0.105(2) Uani 1 1 d . . . . .
C03H C -0.0463(3) 0.5181(2) 0.3629(3) 0.108(2) Uani 1 1 d . . . . .
H03H H -0.051300 0.509138 0.393622 0.129 Uiso 1 1 calc R . . . .
C03I C 0.5916(4) 0.5207(2) 0.3261(2) 0.103(2) Uani 1 1 d . . . . .
H03I H 0.625788 0.505566 0.332616 0.124 Uiso 1 1 calc R . . . .
F03J F 0.8288(3) 1.13870(14) 0.5028(3) 0.213(3) Uani 1 1 d . . . . .
C03K C 0.7184(4) 0.69855(19) 0.6605(3) 0.118(2) Uani 1 1 d . . . . .
H03K H 0.757376 0.707196 0.660071 0.142 Uiso 1 1 calc R . . . .
C03L C 0.5471(5) 0.5793(2) 0.3150(2) 0.109(2) Uani 1 1 d . . . . .
C03M C -0.5722(4) 0.4997(2) 0.1723(2) 0.102(2) Uani 1 1 d . . . . .
C03N C 0.1678(3) 0.54781(19) 0.4528(3) 0.105(2) Uani 1 1 d . . . . .
H03A H 0.211580 0.553695 0.460410 0.127 Uiso 1 1 calc R . . . .
H03B H 0.145121 0.570126 0.448736 0.127 Uiso 1 1 calc R . . . .
C03O C -0.6005(4) 0.4361(3) 0.1626(3) 0.116(2) Uani 1 1 d . . . . .
N03P N -0.5886(4) 0.4063(2) 0.1646(3) 0.149(3) Uani 1 1 d . . . . .
C03Q C 0.9781(4) 0.96392(17) 0.5572(2) 0.107(2) Uani 1 1 d . . . . .
H03Q H 1.020555 0.968195 0.564639 0.128 Uiso 1 1 calc R . . . .
C03R C 0.7197(3) 0.7446(2) 0.4657(3) 0.113(2) Uani 1 1 d . . . . .
H03R H 0.738674 0.722459 0.473466 0.136 Uiso 1 1 calc R . . . .
C03S C 0.1564(3) 0.5291(2) 0.4977(3) 0.118(2) Uani 1 1 d . . . . .
H03D H 0.175835 0.505800 0.500638 0.141 Uiso 1 1 calc R . . . .
H03F H 0.112143 0.525615 0.492532 0.141 Uiso 1 1 calc R . . . .
C03T C -0.2691(4) 0.3747(2) 0.2841(3) 0.105(2) Uani 1 1 d . . . . .
C03U C 1.0104(4) 0.9010(2) 0.5679(2) 0.113(2) Uani 1 1 d . . . . .
H03U H 1.052531 0.906150 0.575005 0.135 Uiso 1 1 calc R . . . .
C03V C 1.0227(4) 0.8235(2) 0.4903(4) 0.122(2) Uani 1 1 d . . . . .
H03V H 0.989356 0.839011 0.479659 0.147 Uiso 1 1 calc R . . . .
C03W C -0.0537(3) 0.4974(2) 0.0910(3) 0.117(2) Uani 1 1 d . . . . .
H03W H -0.033419 0.486841 0.068757 0.140 Uiso 1 1 calc R . . . .
C03X C 0.9405(4) 0.9938(2) 0.5485(2) 0.103(2) Uani 1 1 d . . . . .
C03Y C 0.1282(3) 0.4837(2) 0.1676(3) 0.111(2) Uani 1 1 d . . . . .
H03Y H 0.144513 0.460803 0.169320 0.134 Uiso 1 1 calc R . . . .
C03Z C 0.9029(4) 1.0540(2) 0.5369(3) 0.112(2) Uani 1 1 d . . . . .
C040 C -0.5872(4) 0.5375(2) 0.1725(2) 0.108(2) Uani 1 1 d . . . . .
C041 C -0.1112(3) 0.5270(2) 0.1593(3) 0.113(2) Uani 1 1 d . . . . .
H041 H -0.129988 0.537762 0.182509 0.136 Uiso 1 1 calc R . . . .
C042 C 0.7387(5) 0.77748(19) 0.6010(5) 0.132(3) Uani 1 1 d . . . . .
C043 C 1.0707(4) 0.8156(2) 0.7242(3) 0.121(2) Uani 1 1 d . . . . .
H043 H 1.057828 0.803994 0.750081 0.145 Uiso 1 1 calc R . . . .
C044 C -0.1222(3) 0.5401(2) 0.1101(3) 0.125(3) Uani 1 1 d . . . . .
H044 H -0.149451 0.559154 0.100586 0.150 Uiso 1 1 calc R . . . .
C045 C -0.0112(4) 0.5753(2) 0.4085(3) 0.121(2) Uani 1 1 d . . . . .
H04A H 0.032303 0.581729 0.415616 0.145 Uiso 1 1 calc R . . . .
H04B H -0.034971 0.597122 0.400045 0.145 Uiso 1 1 calc R . . . .
C046 C -0.0230(3) 0.56074(19) 0.4564(3) 0.105(2) Uani 1 1 d . . . . .
H04C H -0.000187 0.538593 0.464729 0.126 Uiso 1 1 calc R . . . .
H04D H -0.066773 0.555206 0.450083 0.126 Uiso 1 1 calc R . . . .
C047 C -0.5907(5) 0.6109(3) 0.1770(3) 0.119(3) Uani 1 1 d . . . . .
C048 C 0.4879(4) 0.5650(2) 0.3070(2) 0.107(2) Uani 1 1 d . . . . .
H048 H 0.453155 0.579684 0.301075 0.129 Uiso 1 1 calc R . . . .
C049 C 0.6366(7) 0.6911(3) 0.7047(4) 0.147(4) Uani 1 1 d . . . . .
C04A C 0.1058(4) 0.5390(3) 0.1234(3) 0.127(3) Uani 1 1 d . . . . .
N04B N 1.0457(4) 1.10899(19) 0.5805(3) 0.166(3) Uani 1 1 d . . . . .
C04C C -0.6428(4) 0.5916(4) 0.1671(3) 0.136(3) Uani 1 1 d . . . . .
C04D C 0.6019(4) 0.6755(2) 0.6603(4) 0.127(3) Uani 1 1 d . . . . .
H04O H 0.561357 0.668640 0.658810 0.152 Uiso 1 1 calc R . . . .
N04E N 0.6827(4) 0.42478(17) 0.5744(4) 0.163(3) Uani 1 1 d . . . . .
C04F C 1.0302(4) 1.0812(2) 0.5741(3) 0.132(3) Uani 1 1 d . . . . .
C04G C -0.0940(4) 0.5259(2) 0.0743(3) 0.126(3) Uani 1 1 d . . . . .
C04H C -0.3242(4) 0.3086(3) 0.1140(4) 0.131(3) Uani 1 1 d . . . . .
C04I C 1.1265(4) 0.8336(2) 0.7362(3) 0.124(2) Uani 1 1 d . . . . .
C04J C -0.0050(4) 0.5854(2) 0.5018(3) 0.121(2) Uani 1 1 d . . . . .
H04E H -0.027166 0.607709 0.493327 0.145 Uiso 1 1 calc R . . . .
H04F H 0.038974 0.590485 0.508693 0.145 Uiso 1 1 calc R . . . .
C04K C 0.1261(3) 0.5041(3) 0.1261(3) 0.126(3) Uani 1 1 d . . . . .
H04K H 0.138614 0.494355 0.098775 0.151 Uiso 1 1 calc R . . . .
C04L C 0.6322(5) 0.43018(19) 0.5708(4) 0.145(4) Uani 1 1 d . . . . .
C04M C 1.1077(4) 0.8479(2) 0.6469(4) 0.138(3) Uani 1 1 d . . . . .
H04P H 1.120480 0.859697 0.621123 0.166 Uiso 1 1 calc R . . . .
C04N C -0.5317(4) 0.5956(2) 0.1846(3) 0.114(2) Uani 1 1 d . . . . .
H04N H -0.495096 0.608684 0.191348 0.137 Uiso 1 1 calc R . . . .
N04O N -0.7312(4) 0.4803(2) 0.1293(3) 0.167(3) Uani 1 1 d . . . . .
C04P C 0.7748(6) 0.7878(2) 0.6471(5) 0.156(4) Uani 1 1 d . . . . .
H04Q H 0.817653 0.788312 0.652614 0.187 Uiso 1 1 calc R . . . .
C04Q C -0.0102(5) 0.5971(3) 0.5967(3) 0.140(3) Uani 1 1 d . . . . .
H04G H -0.035895 0.617971 0.585900 0.168 Uiso 1 1 calc R . . . .
H04H H -0.023548 0.585861 0.624346 0.168 Uiso 1 1 calc R . . . .
C04R C 0.0836(4) 0.5517(2) 0.1637(3) 0.130(3) Uani 1 1 d . . . . .
H04R H 0.068202 0.574846 0.162189 0.156 Uiso 1 1 calc R . . . .
C04S C -0.6456(4) 0.5549(3) 0.1648(3) 0.123(3) Uani 1 1 d . . . . .
H04S H -0.682896 0.542474 0.158559 0.147 Uiso 1 1 calc R . . . .
C04T C 1.0515(6) 0.8091(3) 0.4550(4) 0.144(3) Uani 1 1 d . . . . .
H04T H 1.037632 0.815786 0.420908 0.172 Uiso 1 1 calc R . . . .
C04U C 0.1817(4) 0.5498(2) 0.5473(3) 0.117(2) Uani 1 1 d . . . . .
H04I H 0.159635 0.572256 0.545000 0.140 Uiso 1 1 calc R . . . .
H04J H 0.225002 0.555169 0.550413 0.140 Uiso 1 1 calc R . . . .
C04V C 0.1764(4) 0.5304(3) 0.5959(3) 0.135(3) Uani 1 1 d . . . . .
H04L H 0.191981 0.545997 0.624949 0.162 Uiso 1 1 calc R . . . .
H04M H 0.132876 0.525971 0.593589 0.162 Uiso 1 1 calc R . . . .
C04W C 0.8725(4) 0.9965(2) 0.5344(3) 0.118(2) Uani 1 1 d . . . . .
C04X C 1.0920(5) 0.7915(3) 0.5564(4) 0.138(3) Uani 1 1 d . . . . .
H04X H 1.106875 0.785471 0.590689 0.165 Uiso 1 1 calc R . . . .
C04Y C 0.6859(4) 0.7506(2) 0.4156(4) 0.153(4) Uani 1 1 d . . . . .
H04Y H 0.683832 0.733814 0.389992 0.183 Uiso 1 1 calc R . . . .
C04Z C 1.0987(6) 0.7859(3) 0.4684(5) 0.154(3) Uani 1 1 d . . . . .
C050 C -0.3998(5) 0.2575(3) 0.0868(3) 0.143(3) Uani 1 1 d . . . . .
H05A H -0.430948 0.273210 0.094281 0.172 Uiso 1 1 calc R . . . .
H05B H -0.381893 0.243913 0.117538 0.172 Uiso 1 1 calc R . . . .
C051 C -0.6793(4) 0.4772(3) 0.1451(3) 0.129(3) Uani 1 1 d . . . . .
C052 C 0.2102(4) 0.4963(3) 0.6053(3) 0.136(3) Uani 1 1 d . . . . .
H05C H 0.250958 0.499300 0.599206 0.163 Uiso 1 1 calc R . . . .
H05D H 0.188078 0.478533 0.581447 0.163 Uiso 1 1 calc R . . . .
C053 C 0.6951(6) 0.7031(3) 0.7047(4) 0.154(4) Uani 1 1 d . . . . .
H053 H 0.719472 0.714164 0.733585 0.185 Uiso 1 1 calc R . . . .
C054 C 0.5676(4) 0.43426(19) 0.5658(4) 0.138(3) Uani 1 1 d . . . . .
C055 C -0.0188(4) 0.5702(2) 0.5506(3) 0.132(3) Uani 1 1 d . . . . .
H05E H 0.008151 0.549889 0.561752 0.159 Uiso 1 1 calc R . . . .
H05F H -0.061165 0.561596 0.542078 0.159 Uiso 1 1 calc R . . . .
C056 C 0.0518(5) 0.6076(3) 0.6143(4) 0.168(4) Uani 1 1 d . . . . .
H05G H 0.060473 0.626206 0.592723 0.252 Uiso 1 1 calc GR . . . .
H05H H 0.078322 0.587596 0.613474 0.252 Uiso 1 1 calc GR . . . .
H05I H 0.059100 0.616280 0.648652 0.252 Uiso 1 1 calc GR . . . .
C057 C -0.3096(5) 0.3684(3) 0.1412(4) 0.150(3) Uani 1 1 d . . . . .
H057 H -0.312226 0.392045 0.130627 0.180 Uiso 1 1 calc R . . . .
C058 C 1.1445(4) 0.8487(2) 0.6963(4) 0.139(3) Uani 1 1 d . . . . .
H058 H 1.182854 0.859972 0.702679 0.167 Uiso 1 1 calc R . . . .
C059 C -0.2213(5) 0.3654(3) 0.3748(4) 0.159(4) Uani 1 1 d . . . . .
H059 H -0.185991 0.368392 0.401510 0.191 Uiso 1 1 calc R . . . .
C05A C 0.6752(6) 0.7770(2) 0.5940(5) 0.184(5) Uani 1 1 d . . . . .
H05 H 0.650401 0.769679 0.562559 0.221 Uiso 1 1 calc R . . . .
C05B C 0.6543(6) 0.7846(4) 0.4056(6) 0.197(6) Uani 1 1 d . . . . .
C05C C 0.6955(5) 0.8024(2) 0.4898(6) 0.178(5) Uani 1 1 d . . . . .
H0AA H 0.700882 0.820643 0.513836 0.213 Uiso 1 1 calc R . . . .
C05D C -0.2249(5) 0.3801(2) 0.3275(4) 0.147(3) Uani 1 1 d . . . . .
H05J H -0.193054 0.395580 0.325458 0.176 Uiso 1 1 calc R . . . .
C05E C 0.2177(4) 0.4826(3) 0.6610(3) 0.156(3) Uani 1 1 d . . . . .
H05K H 0.240268 0.499897 0.684765 0.234 Uiso 1 1 calc GR . . . .
H05L H 0.240016 0.460439 0.665638 0.234 Uiso 1 1 calc GR . . . .
H05M H 0.177516 0.479053 0.666984 0.234 Uiso 1 1 calc GR . . . .
C05F C -0.3274(5) 0.3417(3) 0.1049(3) 0.152(4) Uani 1 1 d . . . . .
H05N H -0.343037 0.348789 0.071102 0.182 Uiso 1 1 calc R . . . .
C05G C -0.2803(5) 0.3255(3) 0.2022(4) 0.164(4) Uani 1 1 d . . . . .
H05O H -0.262076 0.319037 0.235892 0.197 Uiso 1 1 calc R . . . .
C05H C 1.3249(5) 0.8550(3) 0.9328(5) 0.181(4) Uani 1 1 d . . . . .
H1AA H 1.309314 0.837349 0.952627 0.217 Uiso 1 1 calc R . . . .
H H 1.366798 0.848246 0.932528 0.217 Uiso 1 1 calc R . . . .
C05I C 0.8401(5) 1.1038(2) 0.5102(5) 0.163(4) Uani 1 1 d . . . . .
C05J C 1.1698(5) 0.8365(3) 0.7910(4) 0.154(3) Uani 1 1 d . . . . .
H2AA H 1.175280 0.861545 0.800181 0.185 Uiso 1 1 calc R . . . .
HA H 1.149468 0.825302 0.814692 0.185 Uiso 1 1 calc R . . . .
C05K C 0.7872(5) 1.0823(3) 0.5032(4) 0.150(3) Uani 1 1 d . . . . .
C05L C 0.1096(4) 0.5613(3) 0.0774(4) 0.170(4) Uani 1 1 d . . . . .
H05P H 0.098114 0.546712 0.046866 0.204 Uiso 1 1 calc R . . . .
H05Q H 0.080340 0.580858 0.073459 0.204 Uiso 1 1 calc R . . . .
C05M C -0.2684(8) 0.3471(3) 0.3814(4) 0.181(4) Uani 1 1 d . . . . .
C05N C 0.6464(8) 0.7872(3) 0.6324(9) 0.271(11) Uani 1 1 d . . . . .
H3AA H 0.603480 0.788073 0.626156 0.325 Uiso 1 1 calc R . . . .
C05O C 0.8971(5) 1.0908(2) 0.5289(3) 0.137(3) Uani 1 1 d . . . . .
H4AA H 0.931602 1.105612 0.536345 0.164 Uiso 1 1 calc R . . . .
C05P C -0.4320(6) 0.2315(3) 0.0444(4) 0.165(4) Uani 1 1 d . . . . .
H05R H -0.446246 0.244888 0.012966 0.198 Uiso 1 1 calc R . . . .
H05S H -0.401350 0.214512 0.039236 0.198 Uiso 1 1 calc R . . . .
C05Q C 1.1193(5) 0.7766(3) 0.5200(6) 0.167(4) Uani 1 1 d . . . . .
H5AA H 1.151489 0.760290 0.530259 0.201 Uiso 1 1 calc R . . . .
C05R C -0.3223(4) 0.3572(2) 0.2946(3) 0.128(3) Uani 1 1 d . . . . .
H05T H -0.358160 0.355471 0.268077 0.153 Uiso 1 1 calc R . . . .
C05S C 1.2303(6) 0.8205(3) 0.7974(4) 0.193(5) Uani 1 1 d . . . . .
H6AA H 1.252220 0.832721 0.775752 0.232 Uiso 1 1 calc R . . . .
HB H 1.225267 0.795760 0.786605 0.232 Uiso 1 1 calc R . . . .
C05T C -0.1057(5) 0.5404(3) 0.0198(3) 0.161(4) Uani 1 1 d . . . . .
H05U H -0.113129 0.520616 -0.003954 0.193 Uiso 1 1 calc R . . . .
H05V H -0.142833 0.555045 0.012516 0.193 Uiso 1 1 calc R . . . .
C05U C -0.3515(5) 0.2791(3) 0.0748(4) 0.167(4) Uani 1 1 d . . . . .
H05W H -0.368110 0.290273 0.041797 0.201 Uiso 1 1 calc R . . . .
H05X H -0.317958 0.263542 0.071589 0.201 Uiso 1 1 calc R . . . .
C05V C 0.7931(5) 1.0468(2) 0.5113(4) 0.138(3) Uani 1 1 d . . . . .
H7AA H 0.758342 1.032135 0.505855 0.165 Uiso 1 1 calc R . . . .
C05W C 0.5291(4) 0.6924(3) 0.3709(3) 0.151(3) Uani 1 1 d . U . . .
H8AA H 0.501731 0.671937 0.363966 0.181 Uiso 1 1 calc R . . . .
HC H 0.551434 0.693611 0.344566 0.181 Uiso 1 1 calc R . . . .
C05X C -0.2979(6) 0.2981(3) 0.1656(5) 0.177(4) Uani 1 1 d . . . . .
H05Y H -0.292597 0.274178 0.174747 0.213 Uiso 1 1 calc R . . . .
C05Y C 0.6597(7) 0.8084(4) 0.4445(8) 0.228(8) Uani 1 1 d . . . . .
H9AA H 0.637107 0.829479 0.438524 0.273 Uiso 1 1 calc R . . . .
C05Z C -0.4850(6) 0.2114(3) 0.0533(5) 0.188(5) Uani 1 1 d . . . . .
H05Z H -0.514503 0.228082 0.061128 0.226 Uiso 1 1 calc R . . . .
HD H -0.470409 0.196137 0.082869 0.226 Uiso 1 1 calc R . . . .
C060 C 1.3258(5) 0.8874(4) 0.9551(5) 0.208(5) Uani 1 1 d . . . . .
H06U H 1.285205 0.892922 0.958947 0.313 Uiso 1 1 calc GR . . . .
H06V H 1.338086 0.905188 0.934153 0.313 Uiso 1 1 calc GR . . . .
H06W H 1.354846 0.887089 0.988117 0.313 Uiso 1 1 calc GR . . . .
C061 C -0.3232(5) 0.3434(3) 0.3402(4) 0.167(4) Uani 1 1 d . . . . .
H061 H -0.358248 0.331860 0.344973 0.200 Uiso 1 1 calc R . . . .
C062 C 0.6842(9) 0.7957(4) 0.6796(7) 0.224(7) Uani 1 1 d . . . . .
C063 C 0.1722(5) 0.5756(3) 0.0830(4) 0.187(4) Uani 1 1 d . . . . .
H06A H 0.200912 0.555677 0.089471 0.224 Uiso 1 1 calc R . . . .
H06B H 0.182114 0.590554 0.113144 0.224 Uiso 1 1 calc R . . . .
C064 C 0.7481(8) 0.7974(3) 0.6858(6) 0.207(6) Uani 1 1 d . . . . .
H064 H 0.773283 0.805252 0.716788 0.249 Uiso 1 1 calc R . . . .
C065 C 0.6305(7) 0.7861(5) 0.3197(7) 0.238(6) Uani 1 1 d . U . . .
H06X H 0.649568 0.762708 0.323164 0.286 Uiso 1 1 calc R . . . .
H06Y H 0.663012 0.803955 0.327619 0.286 Uiso 1 1 calc R . . . .
C066 C 0.5927(12) 0.7023(4) 0.7488(5) 0.361(14) Uani 1 1 d . . . . .
C067 C -0.5172(8) 0.1891(4) 0.0091(6) 0.228(6) Uani 1 1 d . . . . .
H06C H -0.528127 0.204041 -0.021047 0.273 Uiso 1 1 calc R . . . .
H06D H -0.488527 0.171076 0.003374 0.273 Uiso 1 1 calc R . . . .
C068 C 1.1336(9) 0.7698(4) 0.4297(6) 0.268(6) Uani 1 1 d D U . . .
H06Z H 1.134897 0.744078 0.433315 0.321 Uiso 1 1 calc R . . . .
HE H 1.110116 0.775304 0.395190 0.321 Uiso 1 1 calc R . . . .
C06A C 0.1895(5) 0.5707(3) -0.0049(5) 0.186(4) Uani 1 1 d . . . . .
H06E H 0.219382 0.552361 0.009886 0.223 Uiso 1 1 calc R . . . .
H06F H 0.149614 0.559137 -0.017188 0.223 Uiso 1 1 calc R . . . .
C06B C 0.1848(6) 0.5972(3) 0.0387(5) 0.188(4) Uani 1 1 d . . . . .
H06G H 0.223224 0.610375 0.050280 0.225 Uiso 1 1 calc R . . . .
H06H H 0.151429 0.614043 0.026180 0.225 Uiso 1 1 calc R . . . .
C06C C 1.2835(6) 0.8552(4) 0.8774(5) 0.209(5) Uani 1 1 d . . . . .
H06 H 1.244697 0.866934 0.877450 0.251 Uiso 1 1 calc R . . . .
HF H 1.303814 0.869625 0.856686 0.251 Uiso 1 1 calc R . . . .
C06E C 0.2079(6) 0.5863(4) -0.0503(5) 0.216(6) Uani 1 1 d . . . . .
H06I H 0.246285 0.599592 -0.038723 0.259 Uiso 1 1 calc R . . . .
H06J H 0.176015 0.602574 -0.068326 0.259 Uiso 1 1 calc R . . . .
C06F C -0.5722(7) 0.1716(4) 0.0147(6) 0.261(8) Uani 1 1 d . . . . .
H06K H -0.562838 0.147252 0.024517 0.391 Uiso 1 1 calc GR . . . .
H06L H -0.603335 0.172422 -0.017098 0.391 Uiso 1 1 calc GR . . . .
H06M H -0.587221 0.183525 0.040600 0.391 Uiso 1 1 calc GR . . . .
C06G C -0.2721(7) 0.3360(5) 0.4479(6) 0.310(8) Uani 1 1 d . U . . .
C06H C -0.0684(6) 0.5774(3) -0.0425(4) 0.206(5) Uani 1 1 d . . . . .
H06N H -0.078971 0.558549 -0.067740 0.247 Uiso 1 1 calc R . . . .
H06O H -0.103320 0.593598 -0.047823 0.247 Uiso 1 1 calc R . . . .
C06I C 0.6537(9) 0.8055(4) 0.7255(8) 0.319(11) Uani 1 1 d . . . . .
H0BA H 0.618415 0.790060 0.724472 0.383 Uiso 1 1 calc R . . . .
HG H 0.683730 0.802122 0.758012 0.383 Uiso 1 1 calc R . . . .
C06J C 1.2698(6) 0.8222(4) 0.8539(7) 0.237(7) Uani 1 1 d . . . . .
H1BA H 1.248404 0.808283 0.874368 0.284 Uiso 1 1 calc R . . . .
HH H 1.308839 0.810250 0.855557 0.284 Uiso 1 1 calc R . . . .
C06K C -0.0559(6) 0.5609(4) 0.0121(5) 0.253(8) Uani 1 1 d . . . . .
H06P H -0.019262 0.545946 0.017941 0.303 Uiso 1 1 calc R . . . .
H06Q H -0.047206 0.580013 0.037053 0.303 Uiso 1 1 calc R . . . .
C06T C 0.2169(6) 0.5556(4) -0.0870(4) 0.236(7) Uani 1 1 d . . . . .
H06R H 0.255732 0.543883 -0.072948 0.353 Uiso 1 1 calc GR . . . .
H06S H 0.216619 0.565436 -0.119767 0.353 Uiso 1 1 calc GR . . . .
H06T H 0.183665 0.538709 -0.090752 0.353 Uiso 1 1 calc GR . . . .
N06U N 0.5082(5) 0.3752(3) 0.5503(12) 0.59(2) Uani 1 1 d . . . . .
C070 C 0.5329(5) 0.4020(3) 0.5557(8) 0.282(10) Uani 1 1 d . . . . .
C072 C -0.0131(8) 0.5969(5) -0.0493(6) 0.317(11) Uani 1 1 d . . . . .
H07A H 0.021025 0.580479 -0.047038 0.381 Uiso 1 1 calc R . . . .
H07B H -0.000398 0.614692 -0.022653 0.381 Uiso 1 1 calc R . . . .
C18 C 0.5977(12) 0.7889(6) 0.3476(8) 0.386(16) Uani 1 1 d . . . . .
H18A H 0.567028 0.770056 0.342723 0.463 Uiso 1 1 calc R . . . .
H18B H 0.577263 0.811943 0.344492 0.463 Uiso 1 1 calc R . . . .
C5 C 0.6206(10) 0.7877(6) 0.2248(8) 0.335(8) Uani 1 1 d D U . . .
H5A H 0.637478 0.763821 0.231677 0.402 Uiso 1 1 calc R . . . .
H5B H 0.654767 0.804161 0.236750 0.402 Uiso 1 1 calc R . . . .
C0AA C 0.4882(8) 0.7284(5) 0.3692(7) 0.294(8) Uani 1 1 d . U . . .
H0AB H 0.515082 0.747930 0.384306 0.353 Uiso 1 1 calc R . . . .
H0AC H 0.458098 0.724823 0.389020 0.353 Uiso 1 1 calc R . . . .
C10 C 0.4472(13) 0.7398(7) 0.3023(11) 0.422(14) Uani 1 1 d . U . . .
H10A H 0.475193 0.745943 0.281491 0.507 Uiso 1 1 calc R . . . .
H10B H 0.418167 0.721599 0.285747 0.507 Uiso 1 1 calc R . . . .
C7 C 0.4133(13) 0.7746(7) 0.3195(11) 0.405(14) Uani 1 1 d . U . . .
H7A H 0.389239 0.769132 0.343775 0.486 Uiso 1 1 calc R . . . .
H7B H 0.441061 0.794445 0.331162 0.486 Uiso 1 1 calc R . . . .
C1 C 0.3728(12) 0.7786(7) 0.2628(10) 0.361(12) Uani 1 1 d . U . . .
H1A H 0.351986 0.756113 0.252234 0.433 Uiso 1 1 calc R . . . .
H1B H 0.341065 0.796370 0.262225 0.433 Uiso 1 1 calc R . . . .
C1AA C 0.4028(7) 0.7875(5) 0.2299(7) 0.277(8) Uani 1 1 d . U . . .
H1AB H 0.446570 0.785904 0.245225 0.415 Uiso 1 1 calc GR . . . .
H1AC H 0.392382 0.811562 0.218788 0.415 Uiso 1 1 calc GR . . . .
H1AD H 0.391844 0.771758 0.201036 0.415 Uiso 1 1 calc GR . . . .
C2AA C 0.5811(9) 0.7926(5) 0.2532(6) 0.288(6) Uani 1 1 d D U . . .
H2AB H 0.547762 0.775266 0.245097 0.346 Uiso 1 1 calc R . . . .
H2AC H 0.563617 0.816396 0.248689 0.346 Uiso 1 1 calc R . . . .
C3AA C 0.5983(10) 0.7918(6) 0.1664(7) 0.376(9) Uani 1 1 d D U . . .
H3AB H 0.584021 0.815945 0.157192 0.451 Uiso 1 1 calc R . . . .
H3AC H 0.564915 0.775306 0.152173 0.451 Uiso 1 1 calc R . . . .
C4AA C 0.6564(13) 0.7832(9) 0.1476(10) 0.490(15) Uani 1 1 d D U . . .
C12 C -0.0307(11) 0.6165(5) -0.1057(6) 0.335(13) Uani 1 1 d . . . . .
H12A H -0.026251 0.600368 -0.132522 0.403 Uiso 1 1 calc R . . . .
H12B H -0.072380 0.626219 -0.114044 0.403 Uiso 1 1 calc R . . . .
C20 C 0.0079(15) 0.6395(9) -0.0979(11) 0.421(16) Uani 1 1 d . U . . .
C5AA C 0.6328(11) 0.8442(7) 0.7193(9) 0.367(11) Uani 1 1 d D U . . .
H5AB H 0.608282 0.847972 0.684607 0.440 Uiso 1 1 calc R . . . .
H5AC H 0.669116 0.859420 0.724834 0.440 Uiso 1 1 calc R . . . .
C3 C 1.1983(10) 0.7833(7) 0.4370(10) 0.438(10) Uani 1 1 d D U . . .
H3A H 1.224033 0.779619 0.471333 0.526 Uiso 1 1 calc R . . . .
H3B H 1.200039 0.808014 0.426873 0.526 Uiso 1 1 calc R . . . .
C4 C 0.5947(12) 0.8550(8) 0.7563(10) 0.428(15) Uani 1 1 d D U . . .
H4A H 0.582636 0.879847 0.751686 0.514 Uiso 1 1 calc R . . . .
H4B H 0.557477 0.840518 0.750925 0.514 Uiso 1 1 calc R . . . .
C6AA C 0.6362(12) 0.8488(7) 0.8093(9) 0.398(13) Uani 1 1 d D U . . .
H6AB H 0.676632 0.858010 0.808457 0.477 Uiso 1 1 calc R . . . .
H6AC H 0.640898 0.823191 0.812974 0.477 Uiso 1 1 calc R . . . .
C7AA C 0.6249(10) 0.8621(6) 0.8592(9) 0.323(9) Uani 1 1 d D U . . .
H7AB H 0.620360 0.887715 0.855183 0.388 Uiso 1 1 calc R . . . .
H7AC H 0.584240 0.853090 0.859472 0.388 Uiso 1 1 calc R . . . .
C8AA C 0.6638(13) 0.8567(8) 0.9124(9) 0.427(15) Uani 1 1 d D U . . .
C6 C 1.3119(16) 0.7074(9) 0.3863(10) 0.493(13) Uani 1 1 d D U . . .
H6A H 1.342527 0.722479 0.376830 0.592 Uiso 1 1 calc R . . . .
H6B H 1.293527 0.691998 0.357639 0.592 Uiso 1 1 calc R . . . .
C9AA C 1.2119(13) 0.7573(8) 0.3986(12) 0.472(11) Uani 1 1 d D U . . .
H9AB H 1.213378 0.772161 0.369669 0.567 Uiso 1 1 calc R . . . .
H9AC H 1.173897 0.743608 0.387696 0.567 Uiso 1 1 calc R . . . .
C25 C 1.2627(15) 0.7298(8) 0.4004(13) 0.544(13) Uani 1 1 d D U . . .
H25A H 1.288522 0.737341 0.433278 0.653 Uiso 1 1 calc R . . . .
H25B H 1.239700 0.709841 0.409114 0.653 Uiso 1 1 calc R . . . .
C0BA C 1.3422(17) 0.6852(10) 0.4332(15) 0.613(18) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I S01 C00N 89.7(3) . . ?
C00L S02 C012 90.4(3) . . ?
C014 S03 C018 90.5(3) . . ?
C00H S04 C01D 88.9(3) . . ?
C00J S05 C01H 92.6(3) . . ?
C01Q S06 C01N 90.2(3) . . ?
C02G S07 C021 91.5(4) . . ?
C02A S08 C03F 90.7(4) . . ?
C00N C00H S04 135.7(5) . . ?
C00U C00H S04 115.0(5) . . ?
C00U C00H C00N 109.3(5) . . ?
C00L C00I S01 113.2(4) . . ?
C01F C00I S01 136.5(5) . . ?
C01F C00I C00L 110.2(5) . . ?
C00P C00J S05 136.6(5) . . ?
C00P C00J C014 111.5(6) . . ?
C014 C00J S05 111.8(4) . . ?
C00I C00L S02 113.1(4) . . ?
C00T C00L S02 137.6(5) . . ?
C00T C00L C00I 109.2(5) . . ?
C00T C00M C00S 111.9(5) . . ?
C00U C00M C00S 112.4(5) . . ?
C00U C00M C00T 98.1(5) . . ?
C029 C00M C00S 114.7(5) . . ?
C029 C00M C00T 104.0(5) . . ?
C029 C00M C00U 114.0(5) . . ?
C00H C00N S01 135.7(5) . . ?
C00T C00N S01 114.5(4) . . ?
C00T C00N C00H 109.8(5) . . ?
C00W C00O C019 122.2(6) . . ?
C00W C00O C01C 116.4(6) . . ?
C01C C00O C019 121.2(6) . . ?
C00J C00P C019 138.6(6) . . ?
C018 C00P C00J 111.3(6) . . ?
C018 C00P C019 110.1(5) . . ?
C00V C00Q C01K 139.0(6) . . ?
C01N C00Q C00V 113.9(6) . . ?
C01N C00Q C01K 107.1(5) . . ?
C01I C00R C01K 110.6(5) . . ?
C01X C00R C01I 121.3(6) . . ?
C01X C00R C01K 127.8(6) . . ?
C00Y C00S C00M 121.7(5) . . ?
C00Y C00S C01A 117.8(6) . . ?
C01A C00S C00M 120.4(6) . . ?
C00L C00T C00M 135.0(5) . . ?
C00N C00T C00L 113.4(5) . . ?
C00N C00T C00M 111.6(5) . . ?
C00H C00U C00M 111.2(5) . . ?
C00H C00U C010 110.3(5) . . ?
C010 C00U C00M 138.6(6) . . ?
C00Q C00V C019 140.1(6) . . ?
C00Q C00V C01Q 109.5(6) . . ?
C01Q C00V C019 110.4(5) . . ?
C02B C00W C00O 120.6(6) . . ?
O00B C00X C013 129.0(6) . . ?
O00B C00X C01U 122.8(6) . . ?
C01U C00X C013 108.0(6) . . ?
C00S C00Y C02Y 121.9(6) . . ?
C00U C010 C01W 138.5(6) . . ?
C01D C010 C00U 111.5(5) . . ?
C01D C010 C01W 110.0(5) . . ?
C030 C011 C01K 116.7(6) . . ?
C038 C011 C01K 123.5(6) . . ?
C038 C011 C030 119.8(7) . . ?
C01B C012 S02 126.1(5) . . ?
C01F C012 S02 113.3(4) . . ?
C01F C012 C01B 120.6(5) . . ?
C01B C013 C00X 125.9(6) . . ?
C01B C013 C01Z 126.8(6) . . ?
C01Z C013 C00X 107.3(5) . . ?
C00J C014 S03 112.0(4) . . ?
C017 C014 S03 136.4(5) . . ?
C017 C014 C00J 111.5(6) . . ?
C01G C015 C01D 104.1(6) . . ?
C01Y C015 C01D 132.8(6) . . ?
C01Y C015 C01G 123.1(6) . . ?
C01T C016 C02A 106.3(6) . . ?
C02D C016 C01T 124.2(6) . . ?
C02D C016 C02A 129.5(7) . . ?
C014 C017 C01H 114.6(6) . . ?
C00P C018 S03 114.6(5) . . ?
C00P C018 C01Q 109.0(5) . . ?
C01Q C018 S03 136.3(6) . . ?
C00P C019 C00O 104.6(4) . . ?
C00P C019 C02L 111.0(5) . . ?
C00V C019 C00O 111.6(5) . . ?
C00V C019 C00P 101.8(5) . . ?
C00V C019 C02L 114.3(5) . . ?
C02L C019 C00O 112.5(5) . . ?
C039 C01A C00S 118.9(7) . . ?
C013 C01B C012 135.1(6) . . ?
C00O C01C C01O 120.4(6) . . ?
C010 C01D S04 114.3(5) . . ?
C010 C01D C015 114.1(6) . . ?
C015 C01D S04 131.6(5) . . ?
C02J C01E C023 112.8(7) . . ?
C048 C01E C023 124.9(7) . . ?
C048 C01E C02J 122.2(7) . . ?
C012 C01F C00I 112.9(5) . . ?
C015 C01G C01W 112.5(6) . . ?
C02D C01G C015 119.7(7) . . ?
C02D C01G C01W 127.8(6) . . ?
C017 C01H S05 109.4(5) . . ?
C028 C01H S05 129.9(6) . . ?
C028 C01H C017 120.7(6) . . ?
C00R C01I C01N 107.4(6) . . ?
C00R C01I C020 119.5(6) . . ?
C01N C01I C020 133.1(7) . . ?
C01X C01J C01M 120.3(6) . . ?
C01X C01J C02G 132.3(7) . . ?
C02G C01J C01M 107.4(6) . . ?
C00R C01K C00Q 101.3(5) . . ?
C00R C01K C011 110.8(5) . . ?
C011 C01K C00Q 108.9(5) . . ?
C02S C01K C00Q 110.9(5) . . ?
C02S C01K C00R 107.1(5) . . ?
C02S C01K C011 116.7(5) . . ?
C02G C01L C01S 112.4(6) . . ?
C02M C01L C01S 136.7(7) . . ?
C02M C01L C02G 110.8(6) . . ?
C01J C01M C01S 111.4(6) . . ?
C020 C01M C01J 120.4(6) . . ?
C020 C01M C01S 128.2(7) . . ?
C00Q C01N S06 111.7(5) . . ?
C00Q C01N C01I 113.5(6) . . ?
C01I C01N S06 134.5(6) . . ?
C01R C01O C01C 122.3(6) . . ?
C01U C01P C01Z 108.8(6) . . ?
C02H C01P C01U 117.5(6) . . ?
C02H C01P C01Z 133.7(6) . . ?
C00V C01Q S06 114.6(4) . . ?
C00V C01Q C018 108.6(6) . . ?
C018 C01Q S06 136.7(5) . . ?
C01O C01R C02B 116.5(7) . . ?
C01O C01R C03N 122.0(6) . . ?
C02B C01R C03N 121.5(7) . . ?
C01L C01S C02I 109.8(5) . . ?
C01M C01S C01L 99.0(6) . . ?
C01M C01S C02I 111.8(5) . . ?
C03T C01S C01L 110.1(5) . . ?
C03T C01S C01M 113.3(6) . . ?
C03T C01S C02I 112.1(6) . . ?
C016 C01T C02Z 111.2(6) . . ?
C01Y C01T C016 119.5(6) . . ?
C01Y C01T C02Z 129.4(7) . . ?
C01P C01U C00X 108.1(6) . . ?
C02P C01U C00X 130.1(7) . . ?
C02P C01U C01P 121.7(7) . . ?
C010 C01W C01G 99.3(5) . . ?
C010 C01W C042 111.0(6) . . ?
C01G C01W C042 109.0(6) . . ?
C033 C01W C010 114.7(6) . . ?
C033 C01W C01G 106.8(6) . . ?
C033 C01W C042 114.7(7) . . ?
C00R C01X C01J 119.9(7) . . ?
C015 C01Y C01T 117.8(6) . . ?
C01P C01Z C013 107.6(5) . . ?
C054 C01Z C013 128.2(6) . . ?
C054 C01Z C01P 123.8(6) . . ?
C01M C020 C01I 118.4(6) . . ?
C027 C021 S07 129.3(6) . . ?
C02M C021 S07 109.8(5) . . ?
C02M C021 C027 120.8(7) . . ?
N037 C022 C02O 175.5(9) . . ?
O00D C023 C01E 126.8(7) . . ?
O00D C023 C02C 129.6(7) . . ?
C01E C023 C02C 103.6(7) . . ?
C02T C024 C02X 123.7(6) . . ?
C02T C024 C036 123.4(7) . . ?
C036 C024 C02X 112.9(7) . . ?
C02K C026 C045 121.0(7) . . ?
C03H C026 C02K 116.6(7) . . ?
C03H C026 C045 122.4(7) . . ?
C02F C027 C021 132.7(7) . . ?
C02C C028 C01H 135.9(7) . . ?
C032 C029 C00M 121.1(7) . . ?
C032 C029 C03K 118.7(7) . . ?
C03K C029 C00M 120.2(7) . . ?
C016 C02A S08 133.5(6) . . ?
C02N C02A S08 114.8(5) . . ?
C02N C02A C016 111.6(6) . . ?
C01R C02B C00W 123.7(7) . . ?
C028 C02C C023 122.8(6) . . ?
C028 C02C C02T 129.3(6) . . ?
C02T C02C C023 107.7(6) . . ?
C016 C02D C01G 115.5(6) . . ?
C02O C02E C03X 123.2(7) . . ?
C02O C02E C03Z 125.2(7) . . ?
C03Z C02E C03X 111.6(7) . . ?
C027 C02F C02W 126.7(7) . . ?
C027 C02F C03M 124.0(7) . . ?
C02W C02F C03M 109.2(7) . . ?
C01J C02G S07 136.6(6) . . ?
C01L C02G S07 114.0(5) . . ?
C01L C02G C01J 109.3(6) . . ?
C031 C02H C01P 118.5(7) . . ?
C057 C02I C01S 123.9(8) . . ?
C057 C02I C05G 115.0(9) . . ?
C05G C02I C01S 121.0(8) . . ?
C01E C02J C02T 107.4(6) . . ?
C01E C02J C03I 120.2(7) . . ?
C03I C02J C02T 132.3(7) . . ?
C026 C02K C038 121.9(7) . . ?
C03E C02L C019 120.6(6) . . ?
C03E C02L C03Y 119.4(6) . . ?
C03Y C02L C019 120.0(6) . . ?
C01L C02M C021 113.8(6) . . ?
C02A C02N C02Z 110.8(6) . . ?
C02A C02N C03U 113.6(7) . . ?
C03U C02N C02Z 135.2(8) . . ?
C022 C02O C04F 115.1(7) . . ?
C02E C02O C022 124.8(7) . . ?
C02E C02O C04F 120.1(8) . . ?
C02Q C02P C01U 119.5(7) . . ?
F00A C02Q C02P 122.3(8) . . ?
F00A C02Q C031 118.8(7) . . ?
C02P C02Q C031 119.0(7) . . ?
C03C C02S C01K 125.1(6) . . ?
C03C C02S C041 115.4(6) . . ?
C041 C02S C01K 119.5(6) . . ?
C024 C02T C02C 129.0(7) . . ?
C024 C02T C02J 122.6(6) . . ?
C02C C02T C02J 108.4(6) . . ?
C040 C02U C02W 104.7(8) . . ?
C04N C02U C02W 127.9(8) . . ?
C04N C02U C040 127.2(7) . . ?
C043 C02V C03B 124.3(8) . . ?
O00F C02W C02F 131.4(7) . . ?
O00F C02W C02U 120.7(8) . . ?
C02F C02W C02U 107.9(7) . . ?
N02R C02X C024 177.0(8) . . ?
C03A C02Y C00Y 121.1(7) . . ?
C01T C02Z C035 107.9(6) . . ?
C01T C02Z C03B 112.9(6) . . ?
C02N C02Z C01T 100.1(6) . . ?
C02N C02Z C035 113.4(6) . . ?
C02N C02Z C03B 109.6(6) . . ?
C03B C02Z C035 112.4(7) . . ?
C011 C030 C03H 119.2(7) . . ?
F009 C031 C02H 119.9(8) . . ?
F009 C031 C02Q 116.5(7) . . ?
C02H C031 C02Q 123.6(7) . . ?
C04D C032 C029 121.6(8) . . ?
C03R C033 C01W 124.1(7) . . ?
C03R C033 C05C 114.4(9) . . ?
C05C C033 C01W 121.4(9) . . ?
C03M C034 C03O 127.3(8) . . ?
C03M C034 C051 124.2(9) . . ?
C03O C034 C051 108.4(8) . . ?
C03V C035 C02Z 119.0(9) . . ?
C04X C035 C02Z 121.8(9) . . ?
C04X C035 C03V 119.1(9) . . ?
N01V C036 C024 179.5(9) . . ?
C011 C038 C02K 119.8(7) . . ?
C01A C039 C03A 124.0(7) . . ?
C02Y C03A C039 116.1(7) . . ?
C02Y C03A C05W 120.8(8) . . ?
C039 C03A C05W 123.0(8) . . ?
C02V C03B C02Z 126.4(7) . . ?
C02V C03B C04M 114.4(7) . . ?
C04M C03B C02Z 119.0(7) . . ?
C03W C03C C02S 125.2(7) . . ?
F00E C03D C03I 122.5(8) . . ?
F00E C03D C03L 119.3(8) . . ?
C03I C03D C03L 118.2(8) . . ?
C02L C03E C04R 119.1(7) . . ?
C03Q C03F S08 131.6(7) . . ?
C03Q C03F C03U 116.5(7) . . ?
C03U C03F S08 111.9(5) . . ?
C03Z C03G C04W 108.1(8) . . ?
C03Z C03G C05V 121.5(7) . . ?
C05V C03G C04W 130.2(8) . . ?
C026 C03H C030 122.6(7) . . ?
C02J C03I C03D 120.0(8) . . ?
C029 C03K C053 118.8(8) . . ?
F00C C03L C03D 117.1(8) . . ?
F00C C03L C048 121.5(8) . . ?
C048 C03L C03D 121.4(8) . . ?
C034 C03M C02F 128.0(8) . . ?
C034 C03M C040 126.0(8) . . ?
C040 C03M C02F 106.0(7) . . ?
C03S C03N C01R 117.8(6) . . ?
N03P C03O C034 178.1(11) . . ?
C03X C03Q C03F 128.2(8) . . ?
C04Y C03R C033 124.2(8) . . ?
C03N C03S C04U 112.3(7) . . ?
C05D C03T C01S 127.7(8) . . ?
C05D C03T C05R 110.7(8) . . ?
C05R C03T C01S 120.5(7) . . ?
C02N C03U C03F 109.0(7) . . ?
C035 C03V C04T 119.7(9) . . ?
C03C C03W C04G 120.5(7) . . ?
C02E C03X C04W 100.2(7) . . ?
C03Q C03X C02E 129.9(7) . . ?
C03Q C03X C04W 129.9(7) . . ?
C04K C03Y C02L 120.7(7) . . ?
C03G C03Z C02E 108.2(7) . . ?
C03G C03Z C05O 120.7(8) . . ?
C05O C03Z C02E 131.1(8) . . ?
C02U C040 C03M 112.0(7) . . ?
C02U C040 C04S 117.6(8) . . ?
C04S C040 C03M 130.5(9) . . ?
C044 C041 C02S 120.5(7) . . ?
C04P C042 C01W 121.9(9) . . ?
C04P C042 C05A 118.4(10) . . ?
C05A C042 C01W 119.6(10) . . ?
C02V C043 C04I 122.0(8) . . ?
C041 C044 C04G 122.3(7) . . ?
C046 C045 C026 117.4(7) . . ?
C045 C046 C04J 114.6(7) . . ?
F00G C047 C04N 116.6(10) . . ?
C04C C047 F00G 120.5(9) . . ?
C04C C047 C04N 122.9(9) . . ?
C01E C048 C03L 118.0(8) . . ?
C04D C049 C066 113.7(12) . . ?
C053 C049 C04D 117.3(9) . . ?
C053 C049 C066 127.2(12) . . ?
C04K C04A C04R 117.3(7) . . ?
C04K C04A C05L 118.7(9) . . ?
C04R C04A C05L 123.9(9) . . ?
F00K C04C C04S 119.0(10) . . ?
C047 C04C F00K 115.7(11) . . ?
C047 C04C C04S 125.3(8) . . ?
C032 C04D C049 123.0(9) . . ?
N04B C04F C02O 173.1(11) . . ?
C03W C04G C05T 121.5(8) . . ?
C044 C04G C03W 116.0(7) . . ?
C044 C04G C05T 122.6(8) . . ?
C05F C04H C05U 125.1(10) . . ?
C05F C04H C05X 116.8(9) . . ?
C05X C04H C05U 117.9(10) . . ?
C043 C04I C05J 124.3(8) . . ?
C058 C04I C043 116.4(8) . . ?
C058 C04I C05J 119.3(9) . . ?
C046 C04J C055 113.9(7) . . ?
C03Y C04K C04A 121.5(8) . . ?
N04E C04L C054 175.8(8) . . ?
C058 C04M C03B 120.4(8) . . ?
C02U C04N C047 111.9(8) . . ?
C042 C04P C064 120.3(12) . . ?
C056 C04Q C055 111.0(8) . . ?
C03E C04R C04A 121.8(8) . . ?
C04C C04S C040 114.9(8) . . ?
C04Z C04T C03V 122.3(11) . . ?
C03S C04U C04V 115.0(7) . . ?
C052 C04V C04U 114.2(7) . . ?
O00Z C04W C03G 121.8(8) . . ?
O00Z C04W C03X 126.3(8) . . ?
C03G C04W C03X 111.8(7) . . ?
C035 C04X C05Q 120.2(10) . . ?
C03R C04Y C05B 116.3(11) . . ?
C04T C04Z C05Q 117.8(11) . . ?
C04T C04Z C068 123.8(14) . . ?
C05Q C04Z C068 118.4(14) . . ?
C05U C050 C05P 114.7(9) . . ?
N04O C051 C034 176.1(9) . . ?
C04V C052 C05E 112.0(7) . . ?
C049 C053 C03K 120.4(9) . . ?
C01Z C054 C04L 124.7(7) . . ?
C01Z C054 C070 120.8(8) . . ?
C070 C054 C04L 114.5(7) . . ?
C04J C055 C04Q 115.6(7) . . ?
C02I C057 C05F 121.9(9) . . ?
C04I C058 C04M 122.4(8) . . ?
C05M C059 C05D 118.6(10) . . ?
C042 C05A C05N 122.7(13) . . ?
C04Y C05B C18 117.0(15) . . ?
C05Y C05B C04Y 119.3(13) . . ?
C05Y C05B C18 122.2(15) . . ?
C05Y C05C C033 123.7(13) . . ?
C03T C05D C059 127.5(9) . . ?
C04H C05F C057 125.3(10) . . ?
C02I C05G C05X 123.4(10) . . ?
C060 C05H C06C 111.3(12) . . ?
F03J C05I C05K 115.1(9) . . ?
C05O C05I F03J 122.6(9) . . ?
C05O C05I C05K 121.8(9) . . ?
C05S C05J C04I 114.7(8) . . ?
F025 C05K C05I 119.2(9) . . ?
F025 C05K C05V 120.6(9) . . ?
C05V C05K C05I 120.2(9) . . ?
C063 C05L C04A 111.6(7) . . ?
C059 C05M C061 120.1(10) . . ?
C059 C05M C06G 118.9(11) . . ?
C061 C05M C06G 119.2(12) . . ?
C062 C05N C05A 117.6(15) . . ?
C05I C05O C03Z 117.6(8) . . ?
C05Z C05P C050 116.3(9) . . ?
C04X C05Q C04Z 120.9(11) . . ?
C061 C05R C03T 124.0(8) . . ?
C05J C05S C06J 112.1(11) . . ?
C06K C05T C04G 113.0(9) . . ?
C050 C05U C04H 115.4(8) . . ?
C05K C05V C03G 118.0(8) . . ?
C03A C05W C0AA 111.3(9) . . ?
C05G C05X C04H 117.3(10) . . ?
C05C C05Y C05B 121.9(14) . . ?
C05P C05Z C067 113.6(12) . . ?
C05R C061 C05M 117.8(11) . . ?
C05N C062 C064 119.2(14) . . ?
C05N C062 C06I 119.5(17) . . ?
C064 C062 C06I 121.2(17) . . ?
C05L C063 C06B 118.3(9) . . ?
C04P C064 C062 121.4(14) . . ?
C18 C065 C2AA 107.2(18) . . ?
C06F C067 C05Z 115.0(14) . . ?
C3 C068 C04Z 114.0(16) . . ?
C06E C06A C06B 116.9(11) . . ?
C063 C06B C06A 108.4(9) . . ?
C06J C06C C05H 116.3(14) . . ?
C06A C06E C06T 109.7(11) . . ?
C072 C06H C06K 111.2(11) . . ?
C5AA C06I C062 108.2(16) . . ?
C06C C06J C05S 119.2(13) . . ?
C05T C06K C06H 113.6(10) . . ?
N06U C070 C054 175(2) . . ?
C06H C072 C12 109.0(13) . . ?
C065 C18 C05B 98(2) . . ?
C2AA C5 C3AA 119.7(18) . . ?
C05W C0AA C10 110.8(14) . . ?
C7 C10 C0AA 93.2(19) . . ?
C1 C7 C10 89(2) . . ?
C1AA C1 C7 115(2) . . ?
C5 C2AA C065 103.1(17) . . ?
C5 C3AA C4AA 103.8(13) . . ?
C20 C12 C072 100(2) . . ?
C06I C5AA C4 113(2) . . ?
C068 C3 C9AA 92.7(17) . . ?
C6AA C4 C5AA 106(2) . . ?
C4 C6AA C7AA 126(2) . . ?
C8AA C7AA C6AA 129(2) . . ?
C25 C6 C0BA 106.8(9) . . ?
C3 C9AA C25 134(3) . . ?
C6 C25 C9AA 162(3) . . ?
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
S01 C00I 1.711(6) . ?
S01 C00N 1.720(5) . ?
S02 C00L 1.689(6) . ?
S02 C012 1.756(6) . ?
S03 C014 1.717(7) . ?
S03 C018 1.721(6) . ?
S04 C00H 1.700(6) . ?
S04 C01D 1.726(6) . ?
S05 C00J 1.695(6) . ?
S05 C01H 1.754(7) . ?
S06 C01N 1.734(6) . ?
S06 C01Q 1.709(7) . ?
S07 C021 1.724(7) . ?
S07 C02G 1.674(7) . ?
S08 C02A 1.691(7) . ?
S08 C03F 1.723(8) . ?
F009 C031 1.351(7) . ?
F00A C02Q 1.322(8) . ?
O00B C00X 1.234(7) . ?
F00C C03L 1.354(8) . ?
O00D C023 1.209(8) . ?
F00E C03D 1.315(9) . ?
O00F C02W 1.225(8) . ?
F00G C047 1.332(9) . ?
C00H C00N 1.420(7) . ?
C00H C00U 1.389(8) . ?
C00I C00L 1.460(7) . ?
C00I C01F 1.404(8) . ?
C00J C00P 1.403(8) . ?
C00J C014 1.453(8) . ?
F00K C04C 1.351(9) . ?
C00L C00T 1.394(7) . ?
C00M C00S 1.552(8) . ?
C00M C00T 1.552(8) . ?
C00M C00U 1.548(8) . ?
C00M C029 1.534(8) . ?
C00N C00T 1.370(8) . ?
C00O C00W 1.389(8) . ?
C00O C019 1.568(8) . ?
C00O C01C 1.389(8) . ?
C00P C018 1.393(8) . ?
C00P C019 1.510(8) . ?
C00Q C00V 1.404(8) . ?
C00Q C01K 1.554(8) . ?
C00Q C01N 1.395(8) . ?
C00R C01I 1.407(8) . ?
C00R C01K 1.543(9) . ?
C00R C01X 1.351(8) . ?
C00S C00Y 1.370(8) . ?
C00S C01A 1.380(8) . ?
C00U C010 1.417(8) . ?
C00V C019 1.489(8) . ?
C00V C01Q 1.406(8) . ?
C00W C02B 1.360(8) . ?
C00X C013 1.460(8) . ?
C00X C01U 1.459(9) . ?
C00Y C02Y 1.382(8) . ?
O00Z C04W 1.278(9) . ?
C010 C01D 1.368(8) . ?
C010 C01W 1.514(8) . ?
C011 C01K 1.550(8) . ?
C011 C030 1.380(8) . ?
C011 C038 1.326(9) . ?
C012 C01B 1.425(8) . ?
C012 C01F 1.372(8) . ?
C013 C01B 1.351(8) . ?
C013 C01Z 1.465(8) . ?
C014 C017 1.367(8) . ?
C015 C01D 1.428(8) . ?
C015 C01G 1.421(9) . ?
C015 C01Y 1.369(8) . ?
C016 C01T 1.415(9) . ?
C016 C02A 1.435(8) . ?
C016 C02D 1.385(9) . ?
C017 C01H 1.426(8) . ?
C018 C01Q 1.425(8) . ?
C019 C02L 1.564(8) . ?
C01A C039 1.377(10) . ?
C01C C01O 1.390(8) . ?
C01E C023 1.466(9) . ?
C01E C02J 1.367(9) . ?
C01E C048 1.362(9) . ?
C01G C01W 1.550(9) . ?
C01G C02D 1.406(8) . ?
C01H C028 1.402(8) . ?
C01I C01N 1.416(8) . ?
C01I C020 1.428(9) . ?
C01J C01M 1.443(9) . ?
C01J C01X 1.362(9) . ?
C01J C02G 1.435(8) . ?
C01K C02S 1.537(8) . ?
C01L C01S 1.537(9) . ?
C01L C02G 1.382(9) . ?
C01L C02M 1.377(8) . ?
C01M C01S 1.517(9) . ?
C01M C020 1.352(8) . ?
C01O C01R 1.355(9) . ?
C01P C01U 1.433(8) . ?
C01P C01Z 1.456(9) . ?
C01P C02H 1.393(8) . ?
C01R C02B 1.353(9) . ?
C01R C03N 1.524(9) . ?
C01S C02I 1.542(9) . ?
C01S C03T 1.479(9) . ?
C01T C01Y 1.373(8) . ?
C01T C02Z 1.534(9) . ?
C01U C02P 1.371(8) . ?
N01V C036 1.146(8) . ?
C01W C033 1.495(11) . ?
C01W C042 1.555(11) . ?
C01Z C054 1.336(9) . ?
C021 C027 1.469(9) . ?
C021 C02M 1.402(8) . ?
C022 C02O 1.413(12) . ?
C022 N037 1.234(11) . ?
C023 C02C 1.511(9) . ?
C024 C02T 1.363(9) . ?
C024 C02X 1.421(10) . ?
C024 C036 1.411(10) . ?
F025 C05K 1.348(10) . ?
C026 C02K 1.386(9) . ?
C026 C03H 1.331(9) . ?
C026 C045 1.523(10) . ?
C027 C02F 1.361(9) . ?
C028 C02C 1.342(9) . ?
C029 C032 1.366(9) . ?
C029 C03K 1.397(10) . ?
C02A C02N 1.367(9) . ?
C02C C02T 1.435(9) . ?
C02E C02O 1.382(9) . ?
C02E C03X 1.462(9) . ?
C02E C03Z 1.442(10) . ?
C02F C02W 1.393(10) . ?
C02F C03M 1.475(9) . ?
C02H C031 1.354(9) . ?
C02I C057 1.333(10) . ?
C02I C05G 1.372(12) . ?
C02J C02T 1.477(9) . ?
C02J C03I 1.381(9) . ?
C02K C038 1.431(9) . ?
C02L C03E 1.371(9) . ?
C02L C03Y 1.397(9) . ?
C02N C02Z 1.514(9) . ?
C02N C03U 1.400(9) . ?
C02O C04F 1.443(11) . ?
C02P C02Q 1.352(9) . ?
C02Q C031 1.393(10) . ?
N02R C02X 1.119(9) . ?
C02S C03C 1.363(8) . ?
C02S C041 1.398(9) . ?
C02U C02W 1.559(10) . ?
C02U C040 1.392(10) . ?
C02U C04N 1.385(10) . ?
C02V C03B 1.394(9) . ?
C02V C043 1.313(9) . ?
C02Y C03A 1.365(9) . ?
C02Z C035 1.539(10) . ?
C02Z C03B 1.536(10) . ?
C030 C03H 1.430(9) . ?
C032 C04D 1.335(10) . ?
C033 C03R 1.389(10) . ?
C033 C05C 1.429(11) . ?
C034 C03M 1.352(10) . ?
C034 C03O 1.397(12) . ?
C034 C051 1.433(11) . ?
C035 C03V 1.394(10) . ?
C035 C04X 1.357(11) . ?
C039 C03A 1.374(10) . ?
C03A C05W 1.535(11) . ?
C03B C04M 1.413(10) . ?
C03C C03W 1.340(9) . ?
C03D C03I 1.388(10) . ?
C03D C03L 1.408(10) . ?
C03E C04R 1.385(9) . ?
C03F C03Q 1.424(9) . ?
C03F C03U 1.471(10) . ?
C03G C03Z 1.353(9) . ?
C03G C04W 1.436(10) . ?
C03G C05V 1.381(11) . ?
F03J C05I 1.339(9) . ?
C03K C053 1.432(11) . ?
C03L C048 1.390(10) . ?
C03M C040 1.456(10) . ?
C03N C03S 1.482(9) . ?
C03O N03P 1.150(10) . ?
C03Q C03X 1.383(10) . ?
C03R C04Y 1.392(11) . ?
C03S C04U 1.529(9) . ?
C03T C05D 1.343(11) . ?
C03T C05R 1.445(10) . ?
C03V C04T 1.392(11) . ?
C03W C04G 1.395(10) . ?
C03X C04W 1.469(10) . ?
C03Y C04K 1.348(9) . ?
C03Z C05O 1.396(10) . ?
C040 C04S 1.424(10) . ?
C041 C044 1.384(9) . ?
C042 C04P 1.358(13) . ?
C042 C05A 1.379(12) . ?
C043 C04I 1.380(10) . ?
C044 C04G 1.389(10) . ?
C045 C046 1.490(9) . ?
C046 C04J 1.510(9) . ?
C047 C04C 1.336(12) . ?
C047 C04N 1.400(10) . ?
C049 C04D 1.382(12) . ?
C049 C053 1.379(13) . ?
C049 C066 1.778(17) . ?
C04A C04K 1.382(11) . ?
C04A C04R 1.394(11) . ?
C04A C05L 1.520(10) . ?
N04B C04F 1.099(8) . ?
C04C C04S 1.377(12) . ?
N04E C04L 1.124(9) . ?
C04G C05T 1.532(10) . ?
C04H C05F 1.266(11) . ?
C04H C05U 1.545(12) . ?
C04H C05X 1.427(12) . ?
C04I C058 1.369(10) . ?
C04I C05J 1.554(11) . ?
C04J C055 1.538(10) . ?
C04L C054 1.422(12) . ?
C04M C058 1.379(10) . ?
N04O C051 1.132(9) . ?
C04P C064 1.380(14) . ?
C04Q C055 1.579(11) . ?
C04Q C056 1.398(11) . ?
C04T C04Z 1.341(13) . ?
C04U C04V 1.534(10) . ?
C04V C052 1.477(10) . ?
C04X C05Q 1.399(13) . ?
C04Y C05B 1.448(15) . ?
C04Z C05Q 1.401(14) . ?
C04Z C068 1.576(17) . ?
C050 C05P 1.538(12) . ?
C050 C05U 1.453(11) . ?
C052 C05E 1.563(11) . ?
C054 C070 1.423(13) . ?
C057 C05F 1.387(12) . ?
C059 C05D 1.378(11) . ?
C059 C05M 1.305(14) . ?
C05A C05N 1.408(17) . ?
C05B C05Y 1.362(19) . ?
C05B C18 1.75(2) . ?
C05C C05Y 1.301(17) . ?
C05G C05X 1.412(12) . ?
C05H C060 1.357(13) . ?
C05H C06C 1.549(15) . ?
C05I C05K 1.401(12) . ?
C05I C05O 1.335(11) . ?
C05J C05S 1.448(13) . ?
C05K C05V 1.351(11) . ?
C05L C063 1.466(11) . ?
C05M C061 1.435(14) . ?
C05M C06G 1.871(17) . ?
C05N C062 1.38(2) . ?
C05P C05Z 1.472(13) . ?
C05R C061 1.347(11) . ?
C05S C06J 1.560(17) . ?
C05T C06K 1.410(13) . ?
C05W C0AA 1.622(18) . ?
C05Z C067 1.487(14) . ?
C062 C064 1.393(17) . ?
C062 C06I 1.604(18) . ?
C063 C06B 1.530(11) . ?
C065 C18 1.18(2) . ?
C065 C2AA 1.87(2) . ?
C067 C06F 1.431(17) . ?
C068 C3 1.494(10) . ?
C06A C06B 1.567(13) . ?
C06A C06E 1.509(13) . ?
C06C C06J 1.391(15) . ?
C06E C06T 1.567(16) . ?
C06H C06K 1.560(13) . ?
C06H C072 1.486(16) . ?
C06I C5AA 1.52(2) . ?
N06U C070 1.141(12) . ?
C072 C12 1.647(18) . ?
C5 C2AA 1.323(19) . ?
C5 C3AA 1.54(2) . ?
C0AA C10 1.86(3) . ?
C10 C7 1.63(3) . ?
C7 C1 1.58(3) . ?
C1 C1AA 1.29(2) . ?
C3AA C4AA 1.543(10) . ?
C12 C20 1.20(3) . ?
C5AA C4 1.526(10) . ?
C3 C9AA 1.512(10) . ?
C4 C6AA 1.514(10) . ?
C6AA C7AA 1.520(10) . ?
C7AA C8AA 1.493(10) . ?
C6 C25 1.508(10) . ?
C6 C0BA 1.524(10) . ?
C9AA C25 1.522(10) . ?
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 0.375 0.250 0.138 2107.2 556.3 ?
2 0.192 0.112 0.216 131.6 19.6 ?
3 0.137 0.750 0.374 2107.2 556.0 ?
4 -0.192 0.888 0.784 131.6 20.0 ?
5 0.117 0.630 0.854 7.2 0.0 ?
6 0.308 0.612 0.284 131.6 19.5 ?
7 0.383 0.130 0.646 7.2 0.0 ?
8 0.692 0.388 0.716 131.6 20.2 ?
9 0.617 0.870 0.354 7.2 0.0 ?
10 0.883 0.370 0.146 7.2 0.0 ?
