#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:19:04 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221246 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128116.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_4128116
loop_
_publ_author_name
'Chandrabose, Sreelakshmi'
'Chen, Kai'
'Barker, Alex J.'
'Sutton, Joshua J.'
'Prasad, Shyamal K. K.'
'Zhu, Jingshuai'
'Zhou, Jiadong'
'Gordon, Keith C.'
'Xie, Zengqi'
'Zhan, Xiaowei'
'Hodgkiss, Justin M.'
_publ_section_title
;
 High Exciton Diffusion Coefficients in Fused Ring Electron Acceptor
 Films.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6922
_journal_page_last               6929
_journal_paper_doi               10.1021/jacs.8b12982
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C66 H66 N4 O2 S2'
_chemical_formula_sum            'C66 H66 N4 O2 S2'
_chemical_formula_weight         1011.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                107.7160(10)
_cell_angle_beta                 94.0560(10)
_cell_angle_gamma                107.8200(10)
_cell_formula_units_Z            3
_cell_length_a                   11.7944(2)
_cell_length_b                   17.3479(3)
_cell_length_c                   25.4626(3)
_cell_measurement_reflns_used    25839
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.3790
_cell_measurement_theta_min      2.8720
_cell_volume                     4646.92(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -67.00 -34.00   0.50    0.50    --    0.00 -72.00-150.00   66
  2  ω    -14.00  89.00   0.50    0.50    --    0.00  72.00-180.00  206
  3  ω    -88.00   7.00   0.50    0.50    --    0.00 -38.00  90.00  190
  4  ω    -14.00  87.00   0.50    0.50    --    0.00  57.00  30.00  202
  5  ω      2.00  30.00   0.50    0.50    --    5.00  38.00 -30.00   56
  6  ω   -110.00 -83.00   0.50    0.50    --  -98.80  72.00 120.00   54
  7  ω    -69.00 -33.00   0.50    0.50    --  -98.80  72.00 -90.00   72
  8  ω   -113.00 -10.00   0.50    0.50    --  -98.80  38.00 -60.00  206
  9  ω    -94.00 -65.00   0.50    0.50    --  -98.80  72.00-150.00   58
 10  ω   -134.00 -85.00   0.50    0.50    --  -98.80 -19.00-180.00   98
 11  ω   -173.00 -86.00   0.50    0.50    --  -98.80 -19.00 -90.00  174
 12  ω   -113.00 -11.00   0.50    0.50    --  -98.80  72.00 -30.00  204
 13  ω   -110.00 -79.00   0.50    0.50    --  -98.80  72.00-180.00   62
 14  ω    -60.00 -26.00   0.50    0.50    --  -98.80  72.00-180.00   68
 15  ω   -111.00 -74.00   0.50    0.50    --  -98.80  72.00 -90.00   74
 16  ω   -105.00 -59.00   0.50    0.50    --  -98.80  72.00-120.00   92
 17  ω   -111.00 -23.00   0.50    0.50    --  -98.80  72.00 150.00  176
 18  ω   -187.00 -86.00   0.50    0.50    --  -98.80 -19.00  30.00  202
 19  ω   -112.00 -10.00   0.50    0.50    --  -98.80  72.00  60.00  204
 20  ω   -101.00 -62.00   0.50    0.50    --  -98.80  72.00  90.00   78
 21  ω    -77.00 -39.00   0.50    0.50    --  -98.80  72.00 120.00   76
 22  ω    -93.00 -49.00   0.50    0.50    --  -98.80  72.00   0.00   88
 23  ω   -113.00 -41.00   0.50    0.50    --  -98.80  72.00 -60.00  144
 24  ω   -188.00 -86.00   0.50    0.50    --  -98.80 -19.00 -30.00  204
 25  ω   -112.00 -10.00   0.50    0.50    --  -98.80  38.00-180.00  204
 26  ω   -111.00 -31.00   0.50    0.50    --  -98.80  72.00  34.74  160
;
_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      0.0850852000
_diffrn_orient_matrix_UB_12      -0.0278690000
_diffrn_orient_matrix_UB_13      -0.0390142000
_diffrn_orient_matrix_UB_21      -0.1016503000
_diffrn_orient_matrix_UB_22      -0.0319269000
_diffrn_orient_matrix_UB_23      -0.0511357000
_diffrn_orient_matrix_UB_31      0.0434392000
_diffrn_orient_matrix_UB_32      0.0898160000
_diffrn_orient_matrix_UB_33      -0.0057742000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49882
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.815
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (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    1.084
_exptl_crystal_description       block
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         16246
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0470
_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)+(0.0680P)²+2.1542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14004
_reflns_number_total             16246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b12982_si_002.cif
_cod_data_source_block           idic
_cod_database_code               4128116
_shelx_shelxl_version_number     2014/7
_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 98.06
_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. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C03A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01D(H01C,H01D), C01P(H01E,H01G), C01R(H01H,H01I), C01S(H01J,
 H01K), C01U(H01L,H01M), C01Y(H01Q,H01R), C021(H02A,H02B), C022(H02C,H02D),
 C026(H1AA,H), C028(H02E,H02F), C02A(H2AA,HA), C02D(H02H,H02I), C02G(H02L,H02M),
  C02H(H02N,H02O), C02J(H3AA,HB), C02L(H5AA,HC), C02P(H02R,H02S), C02Q(H02T,
 H02U), C02S(H02Y,HD), C02T(H02Z,HE), C02U(H7AA,HF), C02W(H9AA,HI), C02Z(H0AA,
 HL), C030(H03A,H03B), C032(H03J,H03K), C034(H03F,H03G), C03A(H03H,H03I),
 C3(H3A,H3B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00P(H00P), C00V(H00V), C00W(H00W), C019(H019),
 C01C(H01N), C01F(H01F), C01M(H01P), C01O(H01O), C01X(H01X), C024(H024),
 C027(H027), C029(H029), C02B(H02G), C02E(H02J), C02F(H02K), C02I(H02P),
 C02K(H4AA), C02N(H6AA), C02O(H02Q)
3.c Idealised Me refined as rotating group:
 C02R(H02V,H02W,H02X), C02V(H8AA,HG,HH), C02Y(H02,HJ,HK), C031(H03C,H03D,H03E),
  C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
;
_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 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.535
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S01 S 0.26786(4) 0.38628(3) 0.72273(2) 0.02962(10) Uani 1 1 d . .
S02 S 0.55765(4) 0.86293(3) 0.66501(2) 0.03049(10) Uani 1 1 d . .
S03 S -0.48539(4) -0.35296(3) 0.17036(2) 0.03172(11) Uani 1 1 d . .
O007 O -0.56213(12) -0.31912(8) 0.27012(5) 0.0367(3) Uani 1 1 d . .
O008 O 0.13363(13) 0.27947(9) 0.77221(6) 0.0405(3) Uani 1 1 d . .
O009 O 0.64618(15) 0.97143(9) 0.60818(6) 0.0480(4) Uani 1 1 d . .
N00B N 0.66444(17) 1.21079(11) 0.84839(7) 0.0452(4) Uani 1 1 d . .
N00C N 0.88597(18) 1.40085(11) 0.79151(8) 0.0481(5) Uani 1 1 d . .
C00D C 0.41808(16) 0.55502(11) 0.64887(8) 0.0287(4) Uani 1 1 d . .
C00E C 0.46030(16) 0.63630(12) 0.64560(8) 0.0299(4) Uani 1 1 d . .
H00E H 0.4860 0.6448 0.6134 0.036 Uiso 1 1 calc R .
C00F C 0.50067(16) 0.79735(11) 0.70215(8) 0.0293(4) Uani 1 1 d . .
N00G N -0.2722(2) 0.11631(12) 0.44016(8) 0.0519(5) Uani 1 1 d . .
C00H C 0.42572(16) 0.69413(12) 0.74160(8) 0.0298(4) Uani 1 1 d . .
C00I C -0.38719(17) -0.17559(12) 0.24035(8) 0.0322(4) Uani 1 1 d . .
H00I H -0.3371 -0.1223 0.2407 0.039 Uiso 1 1 calc R .
C00J C 0.81787(16) 1.19245(11) 0.66936(7) 0.0287(4) Uani 1 1 d . .
C00K C 0.68481(17) 1.08474(11) 0.69746(7) 0.0305(4) Uani 1 1 d . .
C00L C 0.46342(15) 0.70558(11) 0.69206(7) 0.0287(4) Uani 1 1 d . .
C00M C 0.38020(15) 0.54332(12) 0.69832(8) 0.0289(4) Uani 1 1 d . .
C00N C -0.42741(17) -0.17247(12) 0.29006(7) 0.0298(4) Uani 1 1 d . .
N00O N 0.13936(19) 0.04354(12) 0.53445(8) 0.0500(5) Uani 1 1 d . .
C00P C 0.38429(16) 0.61261(12) 0.74505(8) 0.0308(4) Uani 1 1 d . .
H00P H 0.3599 0.6041 0.7774 0.037 Uiso 1 1 calc R .
C00Q C 0.40667(17) 0.46926(11) 0.60456(8) 0.0308(4) Uani 1 1 d . .
C00R C -0.45498(18) -0.12411(12) 0.38430(8) 0.0325(4) Uani 1 1 d . .
N00S N -0.21653(19) 0.03762(12) 0.27345(8) 0.0528(5) Uani 1 1 d . .
C00T C 0.56503(17) 0.95338(12) 0.72157(8) 0.0315(4) Uani 1 1 d . .
C00U C -0.52894(17) -0.21040(12) 0.36046(7) 0.0314(4) Uani 1 1 d . .
C00V C 0.18677(16) 0.20749(12) 0.65559(8) 0.0305(4) Uani 1 1 d . .
H00V H 0.1937 0.1706 0.6218 0.037 Uiso 1 1 calc R .
C00W C 0.90106(17) 1.26626(12) 0.66519(8) 0.0325(4) Uani 1 1 d . .
H00W H 0.9265 1.3183 0.6949 0.039 Uiso 1 1 calc R .
C00X C 0.75532(16) 1.17697(11) 0.71590(7) 0.0284(4) Uani 1 1 d . .
C00Y C -0.51307(17) -0.24509(12) 0.30190(7) 0.0301(4) Uani 1 1 d . .
C00Z C -0.48516(17) -0.44412(12) 0.05348(7) 0.0315(4) Uani 1 1 d . .
C010 C -0.40581(17) -0.24264(12) 0.18882(8) 0.0328(4) Uani 1 1 d . .
C011 C -0.39424(17) -0.09661(12) 0.34063(8) 0.0309(4) Uani 1 1 d . .
C012 C 0.78244(18) 1.11523(12) 0.62402(8) 0.0321(4) Uani 1 1 d . .
C013 C 0.35306(16) 0.40724(12) 0.63499(8) 0.0297(4) Uani 1 1 d . .
C014 C 0.11490(16) 0.16481(12) 0.68550(8) 0.0310(4) Uani 1 1 d . .
C015 C 0.33899(16) 0.45174(11) 0.68791(7) 0.0283(4) Uani 1 1 d . .
C016 C 0.69751(18) 1.04607(12) 0.63900(8) 0.0339(4) Uani 1 1 d . .
C017 C 0.43565(17) 0.77904(12) 0.78586(8) 0.0339(4) Uani 1 1 d . .
C018 C 0.25224(16) 0.29515(12) 0.66510(8) 0.0304(4) Uani 1 1 d . .
C019 C 0.62149(17) 1.04188(12) 0.72947(8) 0.0312(4) Uani 1 1 d . .
H019 H 0.6142 1.0785 0.7633 0.037 Uiso 1 1 calc R .
C01A C 0.32186(18) 0.44894(12) 0.54927(8) 0.0341(4) Uani 1 1 d . .
H01A H 0.3524 0.4959 0.5351 0.041 Uiso 1 1 calc R .
H01B H 0.3265 0.3974 0.5220 0.041 Uiso 1 1 calc R .
C01B C -0.32276(18) -0.01316(12) 0.34836(8) 0.0342(4) Uani 1 1 d . .
C01C C -0.45100(17) -0.46880(13) -0.04208(8) 0.0335(4) Uani 1 1 d . .
H01N H -0.4190 -0.4491 -0.0698 0.040 Uiso 1 1 calc R .
C01D C 0.62632(17) 0.48569(13) 0.64150(9) 0.0365(4) Uani 1 1 d . .
H01C H 0.5966 0.4422 0.6586 0.044 Uiso 1 1 calc R .
H01D H 0.6377 0.5414 0.6691 0.044 Uiso 1 1 calc R .
C01E C 0.48592(16) 0.84131(12) 0.75503(8) 0.0320(4) Uani 1 1 d . .
C01F C 0.30584(17) 0.31885(12) 0.62204(8) 0.0316(4) Uani 1 1 d . .
H01F H 0.3091 0.2793 0.5885 0.038 Uiso 1 1 calc R .
C01G C 0.01203(17) 0.13233(12) 0.75717(8) 0.0336(4) Uani 1 1 d . .
C01H C -0.45463(17) -0.37017(12) 0.10421(7) 0.0316(4) Uani 1 1 d . .
C01I C 0.70832(18) 1.22248(11) 0.81139(8) 0.0340(4) Uani 1 1 d . .
C01J C -0.01714(17) 0.05555(12) 0.71228(8) 0.0340(4) Uani 1 1 d . .
C01K C 0.09353(17) 0.20376(12) 0.74240(8) 0.0326(4) Uani 1 1 d . .
C01L C 0.76536(17) 1.23911(11) 0.76607(8) 0.0305(4) Uani 1 1 d . .
C01M C -0.60328(19) -0.25291(13) 0.39007(8) 0.0365(4) Uani 1 1 d . .
H01P H -0.6537 -0.3100 0.3731 0.044 Uiso 1 1 calc R .
C01N C 0.04407(17) 0.07281(12) 0.66596(8) 0.0326(4) Uani 1 1 d . .
C01O C 0.52073(17) 0.92895(12) 0.76601(8) 0.0340(4) Uani 1 1 d . .
H01O H 0.5154 0.9678 0.7994 0.041 Uiso 1 1 calc R .
C01P C 0.53248(17) 0.46883(12) 0.59166(8) 0.0355(4) Uani 1 1 d . .
H01E H 0.5224 0.4132 0.5642 0.043 Uiso 1 1 calc R .
H01G H 0.5637 0.5121 0.5746 0.043 Uiso 1 1 calc R .
C01Q C -0.43666(17) -0.41267(12) 0.01162(8) 0.0318(4) Uani 1 1 d . .
C01R C 0.84228(18) 0.49857(13) 0.67389(9) 0.0387(5) Uani 1 1 d . .
H01H H 0.8118 0.4543 0.6903 0.046 Uiso 1 1 calc R .
H01I H 0.8550 0.5539 0.7023 0.046 Uiso 1 1 calc R .
C01S C 0.18919(18) 0.43531(13) 0.55267(8) 0.0358(4) Uani 1 1 d . .
H01J H 0.1822 0.4892 0.5754 0.043 Uiso 1 1 calc R .
H01K H 0.1603 0.3936 0.5712 0.043 Uiso 1 1 calc R .
C01T C 0.83353(18) 1.32848(12) 0.77905(8) 0.0353(4) Uani 1 1 d . .
C01U C 0.74786(18) 0.48446(13) 0.62530(9) 0.0388(5) Uani 1 1 d . .
H01L H 0.7357 0.4294 0.5968 0.047 Uiso 1 1 calc R .
H01M H 0.7782 0.5290 0.6091 0.047 Uiso 1 1 calc R .
C01V C -0.36892(19) -0.31535(13) 0.03499(8) 0.0358(4) Uani 1 1 d . .
C01W C -0.38678(18) -0.29569(13) 0.09567(8) 0.0339(4) Uani 1 1 d . .
C01X C 0.94494(18) 1.26005(13) 0.61543(8) 0.0356(4) Uani 1 1 d . .
H01X H 1.0006 1.3088 0.6121 0.043 Uiso 1 1 calc R .
C01Y C -0.16617(18) -0.33927(14) 0.05523(8) 0.0389(4) Uani 1 1 d . .
H01Q H -0.2123 -0.4005 0.0417 0.047 Uiso 1 1 calc R .
H01R H -0.1595 -0.3181 0.0956 0.047 Uiso 1 1 calc R .
C01Z C -0.2971(2) 0.05717(13) 0.39997(8) 0.0397(5) Uani 1 1 d . .
C020 C -0.26543(19) 0.01365(12) 0.30597(8) 0.0381(4) Uani 1 1 d . .
C021 C 0.30976(19) 0.77964(13) 0.79876(9) 0.0408(5) Uani 1 1 d . .
H02A H 0.2786 0.7368 0.8162 0.049 Uiso 1 1 calc R .
H02B H 0.3196 0.8355 0.8258 0.049 Uiso 1 1 calc R .
C022 C -0.02527(19) 0.38066(13) 0.49634(8) 0.0396(5) Uani 1 1 d . .
H02C H -0.0492 0.3375 0.5141 0.048 Uiso 1 1 calc R .
H02D H -0.0398 0.4315 0.5192 0.048 Uiso 1 1 calc R .
C023 C 0.0913(2) 0.03058(12) 0.57030(9) 0.0400(5) Uani 1 1 d . .
C024 C 0.9079(2) 1.18281(13) 0.57032(8) 0.0393(5) Uani 1 1 d . .
H024 H 0.9384 1.1807 0.5374 0.047 Uiso 1 1 calc R .
C025 C 0.03133(18) 0.01206(12) 0.61442(9) 0.0378(4) Uani 1 1 d . .
C026 C -0.23397(18) -0.29386(13) 0.02995(8) 0.0386(5) Uani 1 1 d . .
H1AA H -0.2285 -0.3081 -0.0095 0.046 Uiso 1 1 calc R .
H H -0.1933 -0.2322 0.0478 0.046 Uiso 1 1 calc R .
C027 C -0.35761(18) -0.22368(13) 0.14334(8) 0.0363(4) Uani 1 1 d . .
H027 H -0.3111 -0.1686 0.1452 0.044 Uiso 1 1 calc R .
C028 C 0.21647(18) 0.76187(13) 0.74855(9) 0.0411(5) Uani 1 1 d . .
H02E H 0.2052 0.7057 0.7215 0.049 Uiso 1 1 calc R .
H02F H 0.2469 0.8045 0.7309 0.049 Uiso 1 1 calc R .
C029 C -0.4488(2) -0.08044(13) 0.44092(8) 0.0418(5) Uani 1 1 d . .
H029 H -0.3969 -0.0238 0.4582 0.050 Uiso 1 1 calc R .
C02A C -0.03983(18) -0.32572(14) 0.04099(9) 0.0409(5) Uani 1 1 d . .
H2AA H -0.0463 -0.3429 0.0006 0.049 Uiso 1 1 calc R .
HA H 0.0079 -0.2648 0.0568 0.049 Uiso 1 1 calc R .
C02B C -0.03240(19) 0.13666(14) 0.80662(9) 0.0405(5) Uani 1 1 d . .
H02G H -0.0126 0.1888 0.8360 0.049 Uiso 1 1 calc R .
C02D C 0.10941(19) 0.40368(14) 0.49532(8) 0.0402(5) Uani 1 1 d . .
H02H H 0.1337 0.4481 0.4786 0.048 Uiso 1 1 calc R .
H02I H 0.1235 0.3533 0.4715 0.048 Uiso 1 1 calc R .
C02E C -0.09340(19) -0.02082(13) 0.71676(10) 0.0425(5) Uani 1 1 d . .
H02J H -0.1141 -0.0730 0.6874 0.051 Uiso 1 1 calc R .
C02F C 0.8257(2) 1.10930(13) 0.57434(8) 0.0390(5) Uani 1 1 d . .
H02K H 0.8002 1.0574 0.5445 0.047 Uiso 1 1 calc R .
C02G C 0.52153(19) 0.79882(13) 0.84049(8) 0.0410(5) Uani 1 1 d . .
H02L H 0.5180 0.8505 0.8680 0.049 Uiso 1 1 calc R .
H02M H 0.4913 0.7519 0.8547 0.049 Uiso 1 1 calc R .
C02H C 0.96313(19) 0.49671(14) 0.65741(10) 0.0444(5) Uani 1 1 d . .
H02N H 0.9508 0.4408 0.6298 0.053 Uiso 1 1 calc R .
H02O H 0.9924 0.5399 0.6400 0.053 Uiso 1 1 calc R .
C02I C -0.1372(2) -0.01654(14) 0.76630(10) 0.0467(5) Uani 1 1 d . .
H02P H -0.1881 -0.0668 0.7699 0.056 Uiso 1 1 calc R .
C02J C -0.4251(2) -0.26604(14) 0.00570(8) 0.0418(5) Uani 1 1 d . .
H3AA H -0.3755 -0.2054 0.0209 0.050 Uiso 1 1 calc R .
HB H -0.4209 -0.2863 -0.0338 0.050 Uiso 1 1 calc R .
C02K C -0.6003(2) -0.20791(14) 0.44548(9) 0.0454(5) Uani 1 1 d . .
H4AA H -0.6511 -0.2344 0.4660 0.055 Uiso 1 1 calc R .
C02L C 0.02572(19) -0.37572(14) 0.06253(9) 0.0417(5) Uani 1 1 d . .
H5AA H -0.0288 -0.4346 0.0528 0.050 Uiso 1 1 calc R .
HC H 0.0455 -0.3509 0.1031 0.050 Uiso 1 1 calc R .
N02M N -0.1036(2) -0.14840(13) 0.58251(10) 0.0728(7) Uani 1 1 d . .
C02N C -0.5217(2) -0.12327(14) 0.47086(9) 0.0484(6) Uani 1 1 d . .
H6AA H -0.5181 -0.0949 0.5087 0.058 Uiso 1 1 calc R .
C02O C -0.10747(19) 0.06040(15) 0.81065(10) 0.0447(5) Uani 1 1 d . .
H02Q H -0.1381 0.0609 0.8434 0.054 Uiso 1 1 calc R .
C02P C 0.0011(2) 0.74703(14) 0.71429(11) 0.0496(6) Uani 1 1 d . .
H02R H -0.0118 0.6905 0.6873 0.060 Uiso 1 1 calc R .
H02S H 0.0325 0.7891 0.6963 0.060 Uiso 1 1 calc R .
C02Q C 0.6531(2) 0.81175(15) 0.83612(9) 0.0466(5) Uani 1 1 d . .
H02T H 0.6866 0.8621 0.8254 0.056 Uiso 1 1 calc R .
H02U H 0.6574 0.7622 0.8068 0.056 Uiso 1 1 calc R .
C02R C 1.0584(2) 0.51328(15) 0.70605(11) 0.0525(6) Uani 1 1 d . .
H02V H 1.1320 0.5110 0.6929 0.079 Uiso 1 1 calc GR .
H02W H 1.0309 0.4702 0.7231 0.079 Uiso 1 1 calc GR .
H02X H 1.0730 0.5692 0.7332 0.079 Uiso 1 1 calc GR .
C02S C 0.0946(2) 0.76388(14) 0.76371(11) 0.0486(6) Uani 1 1 d . .
H02Y H 0.0641 0.7210 0.7812 0.058 Uiso 1 1 calc R .
HD H 0.1062 0.8199 0.7911 0.058 Uiso 1 1 calc R .
C02T C -0.1047(2) 0.34663(16) 0.43892(9) 0.0517(6) Uani 1 1 d . .
H02Z H -0.0804 0.3895 0.4209 0.062 Uiso 1 1 calc R .
HE H -0.0913 0.2952 0.4162 0.062 Uiso 1 1 calc R .
C02U C 0.1418(2) -0.37710(15) 0.03992(9) 0.0465(5) Uani 1 1 d . .
H7AA H 0.1230 -0.4002 -0.0007 0.056 Uiso 1 1 calc R .
HF H 0.1980 -0.3184 0.0509 0.056 Uiso 1 1 calc R .
C02V C 0.2023(2) -0.42997(16) 0.06062(10) 0.0534(6) Uani 1 1 d . .
H8AA H 0.2703 -0.4328 0.0425 0.080 Uiso 1 1 calc GR .
HG H 0.1455 -0.4872 0.0521 0.080 Uiso 1 1 calc GR .
HH H 0.2295 -0.4037 0.1004 0.080 Uiso 1 1 calc GR .
C02W C -0.5550(2) -0.27384(18) 0.01082(10) 0.0543(6) Uani 1 1 d . .
H9AA H -0.5600 -0.2525 0.0502 0.065 Uiso 1 1 calc R .
HI H -0.6056 -0.3342 -0.0044 0.065 Uiso 1 1 calc R .
C02X C -0.0448(2) -0.07678(14) 0.59810(10) 0.0508(6) Uani 1 1 d . .
C02Y C -0.2385(2) 0.32507(16) 0.44067(11) 0.0562(6) Uani 1 1 d . .
H02 H -0.2830 0.3075 0.4035 0.084 Uiso 1 1 calc GR .
HJ H -0.2523 0.3750 0.4643 0.084 Uiso 1 1 calc GR .
HK H -0.2650 0.2791 0.4554 0.084 Uiso 1 1 calc GR .
C02Z C -0.1198(2) 0.75093(16) 0.72925(13) 0.0615(7) Uani 1 1 d . .
H0AA H -0.1512 0.7090 0.7473 0.074 Uiso 1 1 calc R .
HL H -0.1072 0.8076 0.7559 0.074 Uiso 1 1 calc R .
C030 C 0.7300(2) 0.82364(19) 0.89068(11) 0.0641(7) Uani 1 1 d . .
H03A H 0.7210 0.8707 0.9205 0.077 Uiso 1 1 calc R .
H03B H 0.6993 0.7718 0.9000 0.077 Uiso 1 1 calc R .
C031 C -0.2122(2) 0.73337(17) 0.67932(16) 0.0754(9) Uani 1 1 d . .
H03C H -0.2277 0.6764 0.6534 0.113 Uiso 1 1 calc GR .
H03D H -0.1820 0.7748 0.6613 0.113 Uiso 1 1 calc GR .
H03E H -0.2860 0.7377 0.6914 0.113 Uiso 1 1 calc GR .
C032 C -0.6040(3) -0.2235(2) -0.01993(12) 0.0763(9) Uani 1 1 d . .
H03J H -0.5984 -0.2455 -0.0592 0.092 Uiso 1 1 calc R .
H03K H -0.6892 -0.2360 -0.0179 0.092 Uiso 1 1 calc R .
C034 C 0.8635(3) 0.8424(3) 0.88862(15) 0.0982(13) Uani 1 1 d . .
H03F H 0.8724 0.7963 0.8580 0.118 Uiso 1 1 calc R .
H03G H 0.8949 0.8954 0.8806 0.118 Uiso 1 1 calc R .
C03A C 0.9389(4) 0.8511(4) 0.94198(18) 0.1319(18) Uani 1 1 d . U
H03H H 0.9019 0.8015 0.9529 0.158 Uiso 1 1 calc R .
H03I H 0.9400 0.9021 0.9717 0.158 Uiso 1 1 calc R .
C1 C 1.0722(6) 0.8579(7) 0.9351(3) 0.264(5) Uani 1 1 d . U
H1A H 1.0713 0.8116 0.9025 0.396 Uiso 1 1 calc GR .
H1B H 1.1132 0.8542 0.9677 0.396 Uiso 1 1 calc GR .
H1C H 1.1136 0.9120 0.9309 0.396 Uiso 1 1 calc GR .
C3 C -0.5428(4) -0.1273(3) 0.00097(16) 0.1019(13) Uani 1 1 d . .
H3A H -0.5794 -0.1046 -0.0234 0.122 Uiso 1 1 calc R .
H3B H -0.4586 -0.1150 -0.0031 0.122 Uiso 1 1 calc R .
C9 C -0.6704(4) -0.0736(3) 0.07045(17) 0.1090(13) Uani 1 1 d . .
H9A H -0.6945 -0.0439 0.0480 0.164 Uiso 1 1 calc GR .
H9B H -0.6682 -0.0437 0.1092 0.164 Uiso 1 1 calc GR .
H9C H -0.7275 -0.1312 0.0594 0.164 Uiso 1 1 calc GR .
C11 C -0.5461(4) -0.0769(3) 0.06218(16) 0.0968(11) Uani 1 1 d . .
H11A H -0.5204 -0.1040 0.0867 0.116 Uiso 1 1 calc R .
H11B H -0.4892 -0.0185 0.0729 0.116 Uiso 1 1 calc R .
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'
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
C015 S01 C018 90.44(9) . .
C00F S02 C00T 90.36(9) . .
C01H S03 C010 90.49(9) . .
C00E C00D C00M 120.28(17) . .
C00E C00D C00Q 128.22(16) . .
C00M C00D C00Q 111.49(15) . .
C00D C00E H00E 121.1 . .
C00D C00E C00L 117.87(16) . .
C00L C00E H00E 121.1 . .
C00L C00F S02 135.62(14) . .
C01E C00F S02 113.47(14) . .
C01E C00F C00L 110.90(15) . .
C00L C00H C017 112.13(15) . .
C00P C00H C00L 120.13(17) . .
C00P C00H C017 127.73(16) . .
C00N C00I H00I 113.2 . .
C00N C00I C010 133.60(18) . .
C010 C00I H00I 113.2 . .
C00W C00J C00X 131.77(17) . .
C00W C00J C012 119.33(16) . .
C012 C00J C00X 108.90(15) . .
C00X C00K C016 107.45(15) . .
C019 C00K C00X 126.11(17) . .
C019 C00K C016 126.41(16) . .
C00E C00L C00F 131.86(16) . .
C00E C00L C00H 122.00(16) . .
C00H C00L C00F 106.14(15) . .
C00D C00M C015 106.64(16) . .
C00P C00M C00D 121.95(16) . .
C00P C00M C015 131.40(16) . .
C00I C00N C00Y 126.37(17) . .
C00I C00N C011 126.09(17) . .
C011 C00N C00Y 107.54(15) . .
C00H C00P C00M 117.76(16) . .
C00H C00P H00P 121.1 . .
C00M C00P H00P 121.1 . .
C00D C00Q C01A 113.05(15) . .
C00D C00Q C01P 110.35(15) . .
C013 C00Q C00D 100.34(14) . .
C013 C00Q C01A 111.50(15) . .
C013 C00Q C01P 112.50(15) . .
C01P C00Q C01A 108.95(15) . .
C00U C00R C011 108.74(16) . .
C00U C00R C029 119.19(17) . .
C029 C00R C011 132.06(18) . .
C019 C00T S02 128.89(14) . .
C01O C00T S02 110.79(13) . .
C01O C00T C019 119.74(17) . .
C00R C00U C00Y 109.67(16) . .
C01M C00U C00R 122.21(17) . .
C01M C00U C00Y 128.12(17) . .
C014 C00V H00V 113.0 . .
C014 C00V C018 133.97(18) . .
C018 C00V H00V 113.0 . .
C00J C00W H00W 120.9 . .
C01X C00W C00J 118.25(18) . .
C01X C00W H00W 120.9 . .
C00K C00X C00J 107.08(15) . .
C01L C00X C00J 124.81(16) . .
C01L C00X C00K 128.10(16) . .
O007 C00Y C00N 127.57(16) . .
O007 C00Y C00U 125.93(17) . .
C00U C00Y C00N 106.50(15) . .
C01C C00Z C01H 131.70(17) 2_445 .
C01C C00Z C01Q 121.87(17) 2_445 .
C01Q C00Z C01H 106.43(16) . .
C00I C010 S03 129.20(14) . .
C027 C010 S03 110.87(14) . .
C027 C010 C00I 119.92(17) . .
C00N C011 C00R 107.36(15) . .
C01B C011 C00N 128.35(17) . .
C01B C011 C00R 124.28(16) . .
C00J C012 C016 109.38(16) . .
C02F C012 C00J 122.33(17) . .
C02F C012 C016 128.29(17) . .
C015 C013 C00Q 110.60(16) . .
C01F C013 C00Q 136.82(17) . .
C01F C013 C015 112.29(16) . .
C00V C014 C01K 126.35(17) . .
C00V C014 C01N 125.92(17) . .
C01N C014 C01K 107.71(15) . .
C00M C015 S01 135.31(14) . .
C013 C015 S01 113.58(13) . .
C013 C015 C00M 110.88(15) . .
O009 C016 C00K 126.80(17) . .
O009 C016 C012 126.16(17) . .
C00K C016 C012 107.03(15) . .
C00H C017 C01E 100.18(14) . .
C00H C017 C021 111.05(15) . .
C00H C017 C02G 112.28(17) . .
C01E C017 C021 110.86(16) . .
C01E C017 C02G 112.38(15) . .
C02G C017 C021 109.81(16) . .
C00V C018 S01 129.23(14) . .
C01F C018 S01 110.90(13) . .
C01F C018 C00V 119.58(17) . .
C00K C019 C00T 133.27(18) . .
C00K C019 H019 113.4 . .
C00T C019 H019 113.4 . .
C00Q C01A H01A 108.2 . .
C00Q C01A H01B 108.2 . .
H01A C01A H01B 107.4 . .
C01S C01A C00Q 116.33(15) . .
C01S C01A H01A 108.2 . .
C01S C01A H01B 108.2 . .
C011 C01B C01Z 123.75(17) . .
C011 C01B C020 124.30(17) . .
C01Z C01B C020 111.95(17) . .
C00Z C01C H01N 121.0 2_445 .
C01Q C01C C00Z 117.99(17) . 2_445
C01Q C01C H01N 121.0 . .
H01C C01D H01D 107.8 . .
C01P C01D H01C 109.1 . .
C01P C01D H01D 109.1 . .
C01P C01D C01U 112.51(16) . .
C01U C01D H01C 109.1 . .
C01U C01D H01D 109.1 . .
C00F C01E C017 110.64(16) . .
C01O C01E C00F 112.37(16) . .
C01O C01E C017 136.99(17) . .
C013 C01F C018 112.75(16) . .
C013 C01F H01F 123.6 . .
C018 C01F H01F 123.6 . .
C01J C01G C01K 109.26(16) . .
C02B C01G C01J 122.59(18) . .
C02B C01G C01K 128.14(19) . .
C00Z C01H S03 135.41(15) . .
C01W C01H S03 113.56(14) . .
C01W C01H C00Z 111.00(16) . .
N00B C01I C01L 178.6(2) . .
C01G C01J C01N 109.29(16) . .
C01G C01J C02E 119.33(18) . .
C02E C01J C01N 131.38(19) . .
O008 C01K C014 127.72(17) . .
O008 C01K C01G 125.66(18) . .
C014 C01K C01G 106.62(16) . .
C00X C01L C01I 124.09(17) . .
C00X C01L C01T 123.54(17) . .
C01T C01L C01I 112.37(16) . .
C00U C01M H01P 121.0 . .
C02K C01M C00U 118.00(18) . .
C02K C01M H01P 121.0 . .
C014 C01N C01J 107.07(16) . .
C025 C01N C014 128.05(17) . .
C025 C01N C01J 124.85(17) . .
C00T C01O H01O 123.5 . .
C01E C01O C00T 112.98(17) . .
C01E C01O H01O 123.5 . .
C00Q C01P H01E 108.3 . .
C00Q C01P H01G 108.3 . .
C01D C01P C00Q 115.78(15) . .
C01D C01P H01E 108.3 . .
C01D C01P H01G 108.3 . .
H01E C01P H01G 107.4 . .
C00Z C01Q C01V 111.65(16) . .
C01C C01Q C00Z 120.14(18) . .
C01C C01Q C01V 128.19(17) . .
H01H C01R H01I 107.7 . .
C01U C01R H01H 108.9 . .
C01U C01R H01I 108.9 . .
C01U C01R C02H 113.49(17) . .
C02H C01R H01H 108.9 . .
C02H C01R H01I 108.9 . .
C01A C01S H01J 109.0 . .
C01A C01S H01K 109.0 . .
C01A C01S C02D 112.79(16) . .
H01J C01S H01K 107.8 . .
C02D C01S H01J 109.0 . .
C02D C01S H01K 109.0 . .
N00C C01T C01L 177.0(2) . .
C01D C01U H01L 108.8 . .
C01D C01U H01M 108.8 . .
C01R C01U C01D 113.71(17) . .
C01R C01U H01L 108.8 . .
C01R C01U H01M 108.8 . .
H01L C01U H01M 107.7 . .
C01Q C01V C026 111.10(16) . .
C01Q C01V C02J 112.43(17) . .
C01W C01V C01Q 100.36(15) . .
C01W C01V C026 112.15(17) . .
C01W C01V C02J 111.43(16) . .
C026 C01V C02J 109.19(16) . .
C01H C01W C01V 110.53(17) . .
C027 C01W C01H 112.28(16) . .
C027 C01W C01V 137.13(18) . .
C00W C01X H01X 119.1 . .
C00W C01X C024 121.81(18) . .
C024 C01X H01X 119.1 . .
H01Q C01Y H01R 107.8 . .
C026 C01Y H01Q 109.0 . .
C026 C01Y H01R 109.0 . .
C026 C01Y C02A 112.80(17) . .
C02A C01Y H01Q 109.0 . .
C02A C01Y H01R 109.0 . .
N00G C01Z C01B 176.3(2) . .
N00S C020 C01B 177.6(2) . .
C017 C021 H02A 108.4 . .
C017 C021 H02B 108.4 . .
H02A C021 H02B 107.5 . .
C028 C021 C017 115.30(16) . .
C028 C021 H02A 108.4 . .
C028 C021 H02B 108.4 . .
H02C C022 H02D 107.6 . .
C02D C022 H02C 108.7 . .
C02D C022 H02D 108.7 . .
C02T C022 H02C 108.7 . .
C02T C022 H02D 108.7 . .
C02T C022 C02D 114.28(18) . .
N00O C023 C025 178.4(2) . .
C01X C024 H024 119.9 . .
C02F C024 C01X 120.16(18) . .
C02F C024 H024 119.9 . .
C01N C025 C023 123.70(17) . .
C01N C025 C02X 124.11(19) . .
C023 C025 C02X 112.18(18) . .
C01V C026 H1AA 108.3 . .
C01V C026 H 108.3 . .
C01Y C026 C01V 115.85(16) . .
C01Y C026 H1AA 108.3 . .
C01Y C026 H 108.3 . .
H1AA C026 H 107.4 . .
C010 C027 H027 123.6 . .
C01W C027 C010 112.78(18) . .
C01W C027 H027 123.6 . .
C021 C028 H02E 109.0 . .
C021 C028 H02F 109.0 . .
C021 C028 C02S 113.07(18) . .
H02E C028 H02F 107.8 . .
C02S C028 H02E 109.0 . .
C02S C028 H02F 109.0 . .
C00R C029 H029 120.7 . .
C02N C029 C00R 118.57(19) . .
C02N C029 H029 120.7 . .
C01Y C02A H2AA 108.9 . .
C01Y C02A HA 108.9 . .
H2AA C02A HA 107.7 . .
C02L C02A C01Y 113.42(17) . .
C02L C02A H2AA 108.9 . .
C02L C02A HA 108.9 . .
C01G C02B H02G 121.2 . .
C02O C02B C01G 117.5(2) . .
C02O C02B H02G 121.2 . .
C01S C02D H02H 108.6 . .
C01S C02D H02I 108.6 . .
C022 C02D C01S 114.47(16) . .
C022 C02D H02H 108.6 . .
C022 C02D H02I 108.6 . .
H02H C02D H02I 107.6 . .
C01J C02E H02J 121.0 . .
C02I C02E C01J 118.1(2) . .
C02I C02E H02J 121.0 . .
C012 C02F H02K 120.9 . .
C024 C02F C012 118.12(18) . .
C024 C02F H02K 120.9 . .
C017 C02G H02L 108.2 . .
C017 C02G H02M 108.2 . .
H02L C02G H02M 107.4 . .
C02Q C02G C017 116.26(16) . .
C02Q C02G H02L 108.2 . .
C02Q C02G H02M 108.2 . .
C01R C02H H02N 108.9 . .
C01R C02H H02O 108.9 . .
H02N C02H H02O 107.7 . .
C02R C02H C01R 113.57(19) . .
C02R C02H H02N 108.9 . .
C02R C02H H02O 108.9 . .
C02E C02I H02P 119.0 . .
C02O C02I C02E 121.98(19) . .
C02O C02I H02P 119.0 . .
C01V C02J H3AA 108.2 . .
C01V C02J HB 108.2 . .
H3AA C02J HB 107.4 . .
C02W C02J C01V 116.25(17) . .
C02W C02J H3AA 108.2 . .
C02W C02J HB 108.2 . .
C01M C02K H4AA 119.7 . .
C01M C02K C02N 120.50(19) . .
C02N C02K H4AA 119.7 . .
C02A C02L H5AA 108.6 . .
C02A C02L HC 108.6 . .
C02A C02L C02U 114.65(18) . .
H5AA C02L HC 107.6 . .
C02U C02L H5AA 108.6 . .
C02U C02L HC 108.6 . .
C029 C02N C02K 121.35(19) . .
C029 C02N H6AA 119.3 . .
C02K C02N H6AA 119.3 . .
C02B C02O H02Q 119.7 . .
C02I C02O C02B 120.5(2) . .
C02I C02O H02Q 119.7 . .
H02R C02P H02S 107.6 . .
C02S C02P H02R 108.7 . .
C02S C02P H02S 108.7 . .
C02S C02P C02Z 114.0(2) . .
C02Z C02P H02R 108.7 . .
C02Z C02P H02S 108.7 . .
C02G C02Q H02T 109.0 . .
C02G C02Q H02U 109.0 . .
C02G C02Q C030 113.05(19) . .
H02T C02Q H02U 107.8 . .
C030 C02Q H02T 109.0 . .
C030 C02Q H02U 109.0 . .
C02H C02R H02V 109.5 . .
C02H C02R H02W 109.5 . .
C02H C02R H02X 109.5 . .
H02V C02R H02W 109.5 . .
H02V C02R H02X 109.5 . .
H02W C02R H02X 109.5 . .
C028 C02S H02Y 108.8 . .
C028 C02S HD 108.8 . .
C02P C02S C028 113.72(19) . .
C02P C02S H02Y 108.8 . .
C02P C02S HD 108.8 . .
H02Y C02S HD 107.7 . .
C022 C02T H02Z 108.8 . .
C022 C02T HE 108.8 . .
H02Z C02T HE 107.7 . .
C02Y C02T C022 113.7(2) . .
C02Y C02T H02Z 108.8 . .
C02Y C02T HE 108.8 . .
C02L C02U H7AA 108.9 . .
C02L C02U HF 108.9 . .
H7AA C02U HF 107.8 . .
C02V C02U C02L 113.19(19) . .
C02V C02U H7AA 108.9 . .
C02V C02U HF 108.9 . .
C02U C02V H8AA 109.5 . .
C02U C02V HG 109.5 . .
C02U C02V HH 109.5 . .
H8AA C02V HG 109.5 . .
H8AA C02V HH 109.5 . .
HG C02V HH 109.5 . .
C02J C02W H9AA 109.0 . .
C02J C02W HI 109.0 . .
C02J C02W C032 112.8(2) . .
H9AA C02W HI 107.8 . .
C032 C02W H9AA 109.0 . .
C032 C02W HI 109.0 . .
N02M C02X C025 176.5(3) . .
C02T C02Y H02 109.5 . .
C02T C02Y HJ 109.5 . .
C02T C02Y HK 109.5 . .
H02 C02Y HJ 109.5 . .
H02 C02Y HK 109.5 . .
HJ C02Y HK 109.5 . .
C02P C02Z H0AA 108.9 . .
C02P C02Z HL 108.9 . .
H0AA C02Z HL 107.7 . .
C031 C02Z C02P 113.3(2) . .
C031 C02Z H0AA 108.9 . .
C031 C02Z HL 108.9 . .
C02Q C030 H03A 108.7 . .
C02Q C030 H03B 108.7 . .
H03A C030 H03B 107.6 . .
C034 C030 C02Q 114.2(2) . .
C034 C030 H03A 108.7 . .
C034 C030 H03B 108.7 . .
C02Z C031 H03C 109.5 . .
C02Z C031 H03D 109.5 . .
C02Z C031 H03E 109.5 . .
H03C C031 H03D 109.5 . .
H03C C031 H03E 109.5 . .
H03D C031 H03E 109.5 . .
C02W C032 H03J 108.1 . .
C02W C032 H03K 108.1 . .
H03J C032 H03K 107.3 . .
C3 C032 C02W 116.8(3) . .
C3 C032 H03J 108.1 . .
C3 C032 H03K 108.1 . .
C030 C034 H03F 108.7 . .
C030 C034 H03G 108.7 . .
H03F C034 H03G 107.6 . .
C03A C034 C030 114.1(3) . .
C03A C034 H03F 108.7 . .
C03A C034 H03G 108.7 . .
C034 C03A H03H 109.2 . .
C034 C03A H03I 109.2 . .
C034 C03A C1 112.1(4) . .
H03H C03A H03I 107.9 . .
C1 C03A H03H 109.2 . .
C1 C03A H03I 109.2 . .
C03A C1 H1A 109.5 . .
C03A C1 H1B 109.5 . .
C03A C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C032 C3 H3A 107.9 . .
C032 C3 H3B 107.9 . .
C032 C3 C11 117.5(3) . .
H3A C3 H3B 107.2 . .
C11 C3 H3A 107.9 . .
C11 C3 H3B 107.9 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C9 H9A 109.5 . .
C11 C9 H9B 109.5 . .
C11 C9 H9C 109.5 . .
C3 C11 H11A 109.0 . .
C3 C11 H11B 109.0 . .
C9 C11 C3 112.8(4) . .
C9 C11 H11A 109.0 . .
C9 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S01 C015 1.7072(17) .
S01 C018 1.7488(19) .
S02 C00F 1.7079(18) .
S02 C00T 1.7512(19) .
S03 C010 1.7480(19) .
S03 C01H 1.7043(18) .
O007 C00Y 1.219(2) .
O008 C01K 1.220(2) .
O009 C016 1.222(2) .
N00B C01I 1.148(2) .
N00C C01T 1.146(3) .
C00D C00E 1.375(3) .
C00D C00M 1.416(2) .
C00D C00Q 1.529(2) .
C00E H00E 0.9300 .
C00E C00L 1.395(3) .
C00F C00L 1.449(3) .
C00F C01E 1.384(3) .
N00G C01Z 1.149(3) .
C00H C00L 1.416(2) .
C00H C00P 1.380(3) .
C00H C017 1.523(3) .
C00I H00I 0.9300 .
C00I C00N 1.374(2) .
C00I C010 1.413(3) .
C00J C00W 1.394(3) .
C00J C00X 1.489(2) .
C00J C012 1.396(3) .
C00K C00X 1.465(2) .
C00K C016 1.474(3) .
C00K C019 1.375(3) .
C00M C00P 1.396(3) .
C00M C015 1.443(2) .
C00N C00Y 1.481(3) .
C00N C011 1.458(2) .
N00O C023 1.152(3) .
C00P H00P 0.9300 .
C00Q C013 1.522(2) .
C00Q C01A 1.546(3) .
C00Q C01P 1.544(3) .
C00R C00U 1.394(3) .
C00R C011 1.484(2) .
C00R C029 1.395(3) .
N00S C020 1.150(3) .
C00T C019 1.417(3) .
C00T C01O 1.405(3) .
C00U C00Y 1.477(2) .
C00U C01M 1.385(3) .
C00V H00V 0.9300 .
C00V C014 1.377(2) .
C00V C018 1.414(3) .
C00W H00W 0.9300 .
C00W C01X 1.389(3) .
C00X C01L 1.367(3) .
C00Z C01C 1.393(3) 2_445
C00Z C01H 1.445(3) .
C00Z C01Q 1.418(2) .
C010 C027 1.408(3) .
C011 C01B 1.379(3) .
C012 C016 1.478(3) .
C012 C02F 1.384(3) .
C013 C015 1.384(3) .
C013 C01F 1.383(3) .
C014 C01K 1.476(3) .
C014 C01N 1.461(3) .
C017 C01E 1.525(2) .
C017 C021 1.546(3) .
C017 C02G 1.541(3) .
C018 C01F 1.408(2) .
C019 H019 0.9300 .
C01A H01A 0.9700 .
C01A H01B 0.9700 .
C01A C01S 1.522(3) .
C01B C01Z 1.431(3) .
C01B C020 1.433(3) .
C01C C00Z 1.393(3) 2_445
C01C H01N 0.9300 .
C01C C01Q 1.379(3) .
C01D H01C 0.9700 .
C01D H01D 0.9700 .
C01D C01P 1.516(3) .
C01D C01U 1.524(3) .
C01E C01O 1.379(3) .
C01F H01F 0.9300 .
C01G C01J 1.392(3) .
C01G C01K 1.485(3) .
C01G C02B 1.388(3) .
C01H C01W 1.386(3) .
C01I C01L 1.436(3) .
C01J C01N 1.485(3) .
C01J C02E 1.398(3) .
C01L C01T 1.431(3) .
C01M H01P 0.9300 .
C01M C02K 1.381(3) .
C01N C025 1.375(3) .
C01O H01O 0.9300 .
C01P H01E 0.9700 .
C01P H01G 0.9700 .
C01Q C01V 1.529(3) .
C01R H01H 0.9700 .
C01R H01I 0.9700 .
C01R C01U 1.512(3) .
C01R C02H 1.521(3) .
C01S H01J 0.9700 .
C01S H01K 0.9700 .
C01S C02D 1.524(3) .
C01U H01L 0.9700 .
C01U H01M 0.9700 .
C01V C01W 1.522(2) .
C01V C026 1.544(3) .
C01V C02J 1.547(3) .
C01W C027 1.381(3) .
C01X H01X 0.9300 .
C01X C024 1.393(3) .
C01Y H01Q 0.9700 .
C01Y H01R 0.9700 .
C01Y C026 1.515(3) .
C01Y C02A 1.523(3) .
C021 H02A 0.9700 .
C021 H02B 0.9700 .
C021 C028 1.514(3) .
C022 H02C 0.9700 .
C022 H02D 0.9700 .
C022 C02D 1.519(3) .
C022 C02T 1.519(3) .
C023 C025 1.434(3) .
C024 H024 0.9300 .
C024 C02F 1.383(3) .
C025 C02X 1.437(3) .
C026 H1AA 0.9700 .
C026 H 0.9700 .
C027 H027 0.9300 .
C028 H02E 0.9700 .
C028 H02F 0.9700 .
C028 C02S 1.523(3) .
C029 H029 0.9300 .
C029 C02N 1.385(3) .
C02A H2AA 0.9700 .
C02A HA 0.9700 .
C02A C02L 1.513(3) .
C02B H02G 0.9300 .
C02B C02O 1.387(3) .
C02D H02H 0.9700 .
C02D H02I 0.9700 .
C02E H02J 0.9300 .
C02E C02I 1.387(3) .
C02F H02K 0.9300 .
C02G H02L 0.9700 .
C02G H02M 0.9700 .
C02G C02Q 1.516(3) .
C02H H02N 0.9700 .
C02H H02O 0.9700 .
C02H C02R 1.506(3) .
C02I H02P 0.9300 .
C02I C02O 1.385(3) .
C02J H3AA 0.9700 .
C02J HB 0.9700 .
C02J C02W 1.514(3) .
C02K H4AA 0.9300 .
C02K C02N 1.392(3) .
C02L H5AA 0.9700 .
C02L HC 0.9700 .
C02L C02U 1.527(3) .
N02M C02X 1.147(3) .
C02N H6AA 0.9300 .
C02O H02Q 0.9300 .
C02P H02R 0.9700 .
C02P H02S 0.9700 .
C02P C02S 1.506(4) .
C02P C02Z 1.517(3) .
C02Q H02T 0.9700 .
C02Q H02U 0.9700 .
C02Q C030 1.526(3) .
C02R H02V 0.9600 .
C02R H02W 0.9600 .
C02R H02X 0.9600 .
C02S H02Y 0.9700 .
C02S HD 0.9700 .
C02T H02Z 0.9700 .
C02T HE 0.9700 .
C02T C02Y 1.514(3) .
C02U H7AA 0.9700 .
C02U HF 0.9700 .
C02U C02V 1.506(3) .
C02V H8AA 0.9600 .
C02V HG 0.9600 .
C02V HH 0.9600 .
C02W H9AA 0.9700 .
C02W HI 0.9700 .
C02W C032 1.539(3) .
C02Y H02 0.9600 .
C02Y HJ 0.9600 .
C02Y HK 0.9600 .
C02Z H0AA 0.9700 .
C02Z HL 0.9700 .
C02Z C031 1.504(4) .
C030 H03A 0.9700 .
C030 H03B 0.9700 .
C030 C034 1.516(4) .
C031 H03C 0.9600 .
C031 H03D 0.9600 .
C031 H03E 0.9600 .
C032 H03J 0.9700 .
C032 H03K 0.9700 .
C032 C3 1.504(5) .
C034 H03F 0.9700 .
C034 H03G 0.9700 .
C034 C03A 1.510(4) .
C03A H03H 0.9700 .
C03A H03I 0.9700 .
C03A C1 1.566(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C11 1.547(5) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C9 C11 1.511(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
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
1 -0.155 -0.034 0.107 105.9 16.7
2 0.155 0.034 0.893 105.9 16.7
3 -0.151 0.426 0.146 232.7 81.2
4 -0.765 0.574 0.854 232.7 81.1
5 0.393 0.251 0.470 52.6 14.0
6 0.607 0.749 0.530 52.6 13.8
