#------------------------------------------------------------------------------
#$Date: 2021-12-03 22:08:36 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519136.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_4519136
loop_
_publ_author_name
'Liu, Ting-Ting'
'Yan, Zhi-Ping'
'Hu, Jia-Jun'
'Yuan, Li'
'Luo, Xu-Feng'
'Tu, Zhen-Long'
'Zheng, You-Xuan'
_publ_section_title
;
 Chiral Thermally Activated Delayed Fluorescence Emitters-Based Efficient
 Circularly Polarized Organic Light-Emitting Diodes Featuring Low
 Efficiency Roll-Off.
;
_journal_issue                   47
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              56413
_journal_page_last               56419
_journal_paper_doi               10.1021/acsami.1c16223
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C72 H71.09 N2 O6 S2'
_chemical_formula_sum            'C21.5 H21.5 N21.5 O21.5 S21.5'
_chemical_formula_weight         1614.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-04-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.660(3)
_cell_length_b                   20.017(4)
_cell_length_c                   52.343(10)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      46.03
_cell_measurement_theta_min      3.59
_cell_volume                     13265(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            51641
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.172
_diffrn_reflns_theta_min         3.594
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.674
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1429 before and 0.0838 after correction.
The Ratio of minimum to maximum transmission is 0.8813.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             6536
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 2744 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         12134
_refine_ls_number_restraints     3434
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0534
_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)+(0.0825P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                7830
_reflns_number_total             12134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c16223_si_003.cif
_cod_data_source_block           111_a
_cod_original_cell_volume        13264(5)
_cod_original_formula_sum        'C21.50 H21.50 N21.50 O21.50 S21.50'
_cod_database_code               4519136
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C7A
 2.3 with sigma of 0.02
 C6A-C0
 2.3 with sigma of 0.02
 C7A-C0
 2.3 with sigma of 0.02
 C1AA-C3AA
 2.3 with sigma of 0.02
 C1AA-C2AA
 2.3 with sigma of 0.02
 C2AA-C3AA
 2.3 with sigma of 0.02
 C024-C025 \\sim C024-C0
 with sigma of 0.02
 C024-C6 \\sim C024-C6A
 with sigma of 0.02
 C024-C7 \\sim C024-C7A
 with sigma of 0.02
 C023-C4 \\sim C023-C4A
 with sigma of 0.02
 C023-C0AA \\sim C023-C0AB
 with sigma of 0.02
 C01F-C01Z \\sim C01F-C01{
 with sigma of 0.02
 C01F-C021 \\sim C01F-C2
 with sigma of 0.02
 C01F-C022 \\sim C01F-C1
 with sigma of 0.02
 C01K-C01O \\sim C01K-C2AA
 with sigma of 0.02
 C01K-C01W \\sim C01K-C1AA
 with sigma of 0.02
 C01K-C01X \\sim C01K-C3AA
 with sigma of 0.02
 C023-C5 \\sim C023-C5A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(1)
 Sof(C025)=Sof(H02F)=Sof(H02G)=Sof(H02H)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C0AB)=Sof(H0AE)=Sof(H0AF)=Sof(H0AG)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=Sof(H0AD)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C01{)=Sof(H1AA)=Sof(HD)=Sof(HE)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(3)
 Sof(C01Z)=Sof(C021)=Sof(C022)=Sof(H02C)=Sof(H02D)=Sof(H02E)=FVAR(3)
 Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(4)
 Sof(C01O)=Sof(H01L)=Sof(H01M)=Sof(H01O)=Sof(C01W)=Sof(H01Z)=Sof(H)=Sof(HA)=
 Sof(C01X)=Sof(H01)=Sof(HB)=Sof(HC)=FVAR(4)
7.a Riding coordinates:
 C5A(H5AA,H5AB,H5AC)
7.b Secondary CH2 refined with riding coordinates:
 C016(H01A,H01B), C01H(H01F,H01G), C01L(H01H,H01K), C01R(H01P,H01R), C01S(H01S,
 H01T), C01T(H01U,H01V), C01V(H01X,H01Y), C020(H02A,H02B)
7.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00S(H00S), C00T(H00T), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C01B(H01C),
 C01C(H01D), C01D(H01E), C01I(H01I), C01J(H01J), C01N(H01N), C01Q(H01Q),
 C01U(H01W), C01Y(H0AA)
7.d Idealised Me refined as rotating group:
 C01O(H01L,H01M,H01O), C01W(H01Z,H,HA), C01X(H01,HB,HC), C022(H02C,H02D,H02E),
 C025(H02F,H02G,H02H), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C0AA(H0AB,H0AC,H0AD),
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C7A(H7AA,H7AB,H7AC), C6A(H6AA,H6AB,H6AC),
 C0(H0A,H0B,H0C), C4A(H4AA,H4AB,H4AC), C0AB(H0AE,H0AF,H0AG), C1(H1A,H1B,H1C),
 C01{(H1AA,HD,HE), C2(H2A,H2B,H2C), C1AA(H1AB,H1AC,H1AD), C2AA(H2AA,H2AB,H2AC),
 C3AA(H3AA,H3AB,H3AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.81057(10) 0.61887(5) 0.58168(2) 0.0500(3) Uani 1 1 d . U . . .
S002 S 0.83573(11) 0.54660(6) 0.63901(2) 0.0557(4) Uani 1 1 d . U . . .
O003 O 0.5311(2) 0.76316(13) 0.62137(6) 0.0504(8) Uani 1 1 d . U . . .
O004 O 0.5011(3) 0.67418(14) 0.66343(6) 0.0546(8) Uani 1 1 d . U . . .
N005 N 0.6686(3) 0.73469(15) 0.58418(7) 0.0419(8) Uani 1 1 d . U . . .
O006 O 0.8992(3) 0.66248(17) 0.58189(8) 0.0732(10) Uani 1 1 d . U . . .
N007 N 0.6361(3) 0.57247(15) 0.67157(7) 0.0454(9) Uani 1 1 d . U . . .
O008 O 0.7436(3) 0.61642(17) 0.55987(6) 0.0671(9) Uani 1 1 d . U . . .
O009 O 0.8046(3) 0.49564(17) 0.65607(7) 0.0826(12) Uani 1 1 d . U . . .
O00A O 0.9195(3) 0.59146(19) 0.64559(8) 0.0800(12) Uani 1 1 d . U . . .
C00B C 0.5777(4) 0.49203(19) 0.69871(9) 0.0433(10) Uani 1 1 d . U . . .
C00C C 0.5792(4) 0.5130(2) 0.67346(9) 0.0458(10) Uani 1 1 d . U . . .
C00D C 0.7337(4) 0.79095(18) 0.58197(8) 0.0417(9) Uani 1 1 d . U . . .
C00E C 0.6374(4) 0.54111(19) 0.71342(8) 0.0468(10) Uani 1 1 d . U . . .
C00F C 0.5209(4) 0.8070(2) 0.64239(9) 0.0494(10) Uani 1 1 d . U . . .
C00G C 0.6696(4) 0.58944(19) 0.69573(9) 0.0489(10) Uani 1 1 d . U . . .
C00H C 0.7295(4) 0.63709(18) 0.60869(8) 0.0427(10) Uani 1 1 d . U . . .
C00I C 0.5782(4) 0.6650(2) 0.64539(9) 0.0481(10) Uani 1 1 d . U . . .
C00J C 0.5927(4) 0.70772(19) 0.62498(9) 0.0445(10) Uani 1 1 d . U . . .
C00K C 0.6969(4) 0.82895(19) 0.56110(8) 0.0490(10) Uani 1 1 d . U . . .
C00L C 0.6056(4) 0.7958(2) 0.55106(9) 0.0482(10) Uani 1 1 d . U . . .
C00M C 0.3998(4) 0.6819(2) 0.65328(10) 0.0557(11) Uani 1 1 d . U . . .
C00N C 0.5876(4) 0.7393(2) 0.56623(9) 0.0485(10) Uani 1 1 d . U . . .
C00O C 0.7266(4) 0.59922(18) 0.63122(8) 0.0431(10) Uani 1 1 d . U . . .
C00P C 0.8175(4) 0.8109(2) 0.59636(9) 0.0524(11) Uani 1 1 d . U . . .
H00P H 0.840615 0.785181 0.610563 0.063 Uiso 1 1 calc R . . . .
C00Q C 0.6491(4) 0.61116(19) 0.64908(8) 0.0423(9) Uani 1 1 d . U . . .
C00R C 0.4285(4) 0.8026(2) 0.65682(10) 0.0527(11) Uani 1 1 d . U . . .
C00S C 0.5961(4) 0.8542(2) 0.64630(10) 0.0569(12) Uani 1 1 d . U . . .
H00S H 0.656655 0.856774 0.635625 0.068 Uiso 1 1 calc R . . . .
C00T C 0.5279(4) 0.4329(2) 0.70522(10) 0.0499(11) Uani 1 1 d . U . . .
H00T H 0.528555 0.418091 0.722460 0.060 Uiso 1 1 calc R . . . .
C00U C 0.3580(4) 0.7464(2) 0.65075(10) 0.0547(11) Uani 1 1 d . U . . .
C00V C 0.6634(4) 0.69237(18) 0.60599(8) 0.0412(9) Uani 1 1 d . U . . .
C00W C 0.2577(5) 0.7526(3) 0.63962(11) 0.0695(13) Uani 1 1 d . U . . .
C00X C 0.5819(5) 0.8986(3) 0.66634(11) 0.0680(13) Uani 1 1 d . U . . .
H00X H 0.634137 0.931667 0.669525 0.082 Uiso 1 1 calc R . . . .
C00Y C 0.3442(5) 0.6261(3) 0.64626(10) 0.0667(13) Uani 1 1 d . U . . .
H00Y H 0.374020 0.582900 0.648484 0.080 Uiso 1 1 calc R . . . .
C00Z C 0.4935(5) 0.8960(3) 0.68180(10) 0.0635(12) Uani 1 1 d . U . . .
C010 C 0.5292(4) 0.4766(2) 0.65398(10) 0.0553(12) Uani 1 1 d . U . . .
H010 H 0.530259 0.491049 0.636695 0.066 Uiso 1 1 calc R . . . .
C011 C 0.6651(4) 0.5464(2) 0.73867(8) 0.0525(11) Uani 1 1 d . U . . .
H011 H 0.641989 0.513163 0.750348 0.063 Uiso 1 1 calc R . . . .
C012 C 0.8676(5) 0.8691(2) 0.58976(11) 0.0716(14) Uani 1 1 d . U . . .
H012 H 0.925463 0.883814 0.599837 0.086 Uiso 1 1 calc R . . . .
C013 C 0.5031(5) 0.6980(2) 0.56197(11) 0.0671(13) Uani 1 1 d . U . . .
H013 H 0.491606 0.659720 0.572331 0.081 Uiso 1 1 calc R . . . .
C014 C 0.5372(5) 0.8090(2) 0.53068(10) 0.0634(13) Uani 1 1 d . U . . .
H014 H 0.549783 0.846310 0.519900 0.076 Uiso 1 1 calc R . . . .
C015 C 0.7502(5) 0.8881(2) 0.55496(10) 0.0651(13) Uani 1 1 d . U . . .
H015 H 0.725980 0.914694 0.541119 0.078 Uiso 1 1 calc R . . . .
C016 C 0.2085(5) 0.8190(3) 0.63401(13) 0.0845(16) Uani 1 1 d . U . . .
H01A H 0.149702 0.827156 0.646067 0.101 Uiso 1 1 calc R . . . .
H01B H 0.261701 0.854726 0.636458 0.101 Uiso 1 1 calc R . . . .
C017 C 0.4772(4) 0.3952(2) 0.68673(10) 0.0547(11) Uani 1 1 d . U . . .
C018 C 0.8544(4) 0.5365(2) 0.58655(10) 0.0590(12) Uani 1 1 d . U . . .
C019 C 0.4153(4) 0.8487(2) 0.67688(10) 0.0594(12) Uani 1 1 d . U . . .
C01A C 0.8679(4) 0.5069(2) 0.60993(10) 0.0570(12) Uani 1 1 d . U . . .
C01B C 0.2440(5) 0.6330(3) 0.63590(12) 0.0777(15) Uani 1 1 d . U . . .
H01C H 0.204845 0.594509 0.631171 0.093 Uiso 1 1 calc R . . . .
C01C C 0.7323(5) 0.6431(2) 0.70372(9) 0.0634(13) Uani 1 1 d . U . . .
H01D H 0.755014 0.676199 0.691940 0.076 Uiso 1 1 calc R . . . .
C01D C 0.7601(5) 0.6465(2) 0.72903(10) 0.0717(14) Uani 1 1 d . U . . .
H01E H 0.804195 0.682223 0.734469 0.086 Uiso 1 1 calc R . . . .
C01E C 0.2013(5) 0.6953(3) 0.63243(12) 0.0769(14) Uani 1 1 d . U . . .
C01F C 0.4218(4) 0.3297(2) 0.69361(11) 0.0626(13) Uani 1 1 d D U . . .
C01G C 0.7257(5) 0.5988(2) 0.74755(10) 0.0638(12) Uani 1 1 d . U . . .
C01H C 0.3165(5) 0.8448(3) 0.69348(11) 0.0730(14) Uani 1 1 d . U . . .
H01F H 0.257823 0.867752 0.684600 0.088 Uiso 1 1 calc R . . . .
H01G H 0.296378 0.797308 0.695589 0.088 Uiso 1 1 calc R . . . .
C01I C 0.4786(4) 0.4189(2) 0.66132(10) 0.0564(12) Uani 1 1 d . U . . .
H01I H 0.442632 0.393709 0.648636 0.068 Uiso 1 1 calc R . . . .
C01J C 0.4347(5) 0.7136(3) 0.54210(12) 0.0832(16) Uani 1 1 d . U . . .
H01J H 0.374490 0.686245 0.539298 0.100 Uiso 1 1 calc R . . . .
C01K C 0.7629(5) 0.6063(3) 0.77493(10) 0.0768(14) Uani 1 1 d D U . . .
C01L C 0.4852(6) 0.9441(3) 0.70380(12) 0.0861(16) Uani 1 1 d . U . . .
H01H H 0.539871 0.932657 0.716594 0.103 Uiso 1 1 calc R . . . .
H01K H 0.500588 0.989707 0.697472 0.103 Uiso 1 1 calc R . . . .
C01M C 0.8365(6) 0.9080(2) 0.56863(11) 0.0756(14) Uani 1 1 d . U . . .
C01N C 0.9089(5) 0.4434(3) 0.61206(11) 0.0755(15) Uani 1 1 d . U . . .
H01N H 0.916626 0.422915 0.628332 0.091 Uiso 1 1 calc R . . . .
C01O C 0.7282(8) 0.5469(4) 0.79081(15) 0.073(2) Uani 0.846(12) 1 d D U P A 1
H01L H 0.651076 0.546962 0.792408 0.109 Uiso 0.846(12) 1 calc GR . P A 1
H01M H 0.760131 0.549685 0.807834 0.109 Uiso 0.846(12) 1 calc GR . P A 1
H01O H 0.750998 0.505483 0.782454 0.109 Uiso 0.846(12) 1 calc GR . P A 1
C01P C 0.4520(6) 0.7683(3) 0.52615(12) 0.0828(15) Uani 1 1 d . U . . .
C01Q C 0.9387(6) 0.4100(3) 0.59012(13) 0.0923(18) Uani 1 1 d . U . . .
H01Q H 0.968468 0.366549 0.591357 0.111 Uiso 1 1 calc R . . . .
C01R C 0.3800(6) 0.9446(3) 0.71666(13) 0.0975(18) Uani 1 1 d . U . . .
H01P H 0.331296 0.973128 0.706661 0.117 Uiso 1 1 calc R . . . .
H01R H 0.387896 0.965072 0.733782 0.117 Uiso 1 1 calc R . . . .
C01S C 0.3309(6) 0.8759(3) 0.71967(12) 0.0947(17) Uani 1 1 d . U . . .
H01S H 0.377286 0.847239 0.730260 0.114 Uiso 1 1 calc R . . . .
H01T H 0.261661 0.879705 0.728338 0.114 Uiso 1 1 calc R . . . .
C01T C 0.1003(5) 0.7073(3) 0.61870(15) 0.0947(18) Uani 1 1 d . U . . .
H01U H 0.046544 0.724044 0.630866 0.114 Uiso 1 1 calc R . . . .
H01V H 0.074199 0.664745 0.611405 0.114 Uiso 1 1 calc R . . . .
C01U C 0.8814(5) 0.5027(3) 0.56442(12) 0.0816(16) Uani 1 1 d . U . . .
H01W H 0.869936 0.522367 0.548143 0.098 Uiso 1 1 calc R . . . .
C01V C 0.1679(6) 0.8214(4) 0.60724(15) 0.1059(19) Uani 1 1 d . U . . .
H01X H 0.227469 0.832405 0.595754 0.127 Uiso 1 1 calc R . . . .
H01Y H 0.115986 0.858218 0.605997 0.127 Uiso 1 1 calc R . . . .
C01W C 0.7288(10) 0.6710(4) 0.78622(14) 0.087(3) Uani 0.846(12) 1 d D U P A 1
H01Z H 0.758169 0.707919 0.776188 0.131 Uiso 0.846(12) 1 calc GR . P A 1
H H 0.754185 0.674038 0.803864 0.131 Uiso 0.846(12) 1 calc GR . P A 1
HA H 0.651482 0.673635 0.786039 0.131 Uiso 0.846(12) 1 calc GR . P A 1
C01X C 0.8909(7) 0.6082(4) 0.77559(15) 0.084(2) Uani 0.846(12) 1 d D U P A 1
H01 H 0.918919 0.567789 0.767483 0.126 Uiso 0.846(12) 1 calc GR . P A 1
HB H 0.915094 0.610318 0.793356 0.126 Uiso 0.846(12) 1 calc GR . P A 1
HC H 0.916105 0.647660 0.766323 0.126 Uiso 0.846(12) 1 calc GR . P A 1
C01Y C 0.9258(6) 0.4389(3) 0.56652(13) 0.0980(19) Uani 1 1 d . U . . .
H0AA H 0.947062 0.415521 0.551581 0.118 Uiso 1 1 calc R . . . .
C01Z C 0.456(4) 0.3056(18) 0.7210(6) 0.077(5) Uani 0.152(7) 1 d D U P B 1
C020 C 0.1157(6) 0.7578(4) 0.59750(15) 0.1060(19) Uani 1 1 d . U . . .
H02A H 0.046353 0.768934 0.589903 0.127 Uiso 1 1 calc R . . . .
H02B H 0.160264 0.737834 0.583947 0.127 Uiso 1 1 calc R . . . .
C021 C 0.3050(19) 0.3324(19) 0.6930(10) 0.077(5) Uani 0.152(7) 1 d D U P B 1
C022 C 0.468(3) 0.2686(13) 0.6803(8) 0.074(5) Uani 0.152(7) 1 d D U P B 1
H02C H 0.451366 0.270224 0.662051 0.111 Uiso 0.152(7) 1 calc GR . P B 1
H02D H 0.438575 0.227943 0.687815 0.111 Uiso 0.152(7) 1 calc GR . P B 1
H02E H 0.545323 0.268442 0.682494 0.111 Uiso 0.152(7) 1 calc GR . P B 1
C023 C 0.8895(7) 0.9748(3) 0.56263(16) 0.110(2) Uani 1 1 d D U . . .
C024 C 0.3776(7) 0.7838(4) 0.50341(15) 0.110(2) Uani 1 1 d D U . . .
C025 C 0.403(2) 0.8547(8) 0.4917(4) 0.118(4) Uani 0.510(18) 1 d D U P C 1
H02F H 0.399225 0.888607 0.505201 0.176 Uiso 0.510(18) 1 calc GR . P C 1
H02G H 0.351745 0.865182 0.478319 0.176 Uiso 0.510(18) 1 calc GR . P C 1
H02H H 0.474435 0.854358 0.484409 0.176 Uiso 0.510(18) 1 calc GR . P C 1
C6 C 0.4053(18) 0.7305(10) 0.4815(4) 0.126(4) Uani 0.510(18) 1 d D U P C 1
H6A H 0.474850 0.740727 0.474293 0.189 Uiso 0.510(18) 1 calc GR . P C 1
H6B H 0.351769 0.732794 0.468017 0.189 Uiso 0.510(18) 1 calc GR . P C 1
H6C H 0.406135 0.685488 0.488864 0.189 Uiso 0.510(18) 1 calc GR . P C 1
C4 C 0.8676(11) 1.0042(5) 0.5382(2) 0.112(3) Uani 0.652(9) 1 d D U P D 1
H4A H 0.896660 0.975844 0.524703 0.169 Uiso 0.652(9) 1 calc GR . P D 1
H4B H 0.900181 1.048589 0.537358 0.169 Uiso 0.652(9) 1 calc GR . P D 1
H4C H 0.791060 1.008386 0.535998 0.169 Uiso 0.652(9) 1 calc GR . P D 1
C0AA C 1.0051(10) 0.9709(7) 0.5670(3) 0.132(4) Uani 0.652(9) 1 d D U P D 1
H0AB H 1.018915 0.965609 0.585342 0.198 Uiso 0.652(9) 1 calc GR . P D 1
H0AC H 1.038729 1.012017 0.560911 0.198 Uiso 0.652(9) 1 calc GR . P D 1
H0AD H 1.034106 0.932552 0.557747 0.198 Uiso 0.652(9) 1 calc GR . P D 1
C7 C 0.2672(14) 0.7806(13) 0.5115(4) 0.135(4) Uani 0.510(18) 1 d D U P C 1
H7A H 0.251594 0.735737 0.517957 0.202 Uiso 0.510(18) 1 calc GR . P C 1
H7B H 0.221345 0.790287 0.496836 0.202 Uiso 0.510(18) 1 calc GR . P C 1
H7C H 0.254684 0.813539 0.524955 0.202 Uiso 0.510(18) 1 calc GR . P C 1
C5 C 0.8541(13) 1.0245(5) 0.5854(3) 0.134(4) Uani 0.652(9) 1 d D U P D 1
H5A H 0.777524 1.031479 0.584634 0.201 Uiso 0.652(9) 1 calc GR . P D 1
H5B H 0.890304 1.067453 0.583427 0.201 Uiso 0.652(9) 1 calc GR . P D 1
H5C H 0.872897 1.004678 0.601886 0.201 Uiso 0.652(9) 1 calc GR . P D 1
C7A C 0.344(2) 0.8517(8) 0.5025(4) 0.120(4) Uani 0.490(18) 1 d D U P C 2
H7AA H 0.283716 0.857940 0.514063 0.179 Uiso 0.490(18) 1 calc GR . P C 2
H7AB H 0.322284 0.862923 0.485009 0.179 Uiso 0.490(18) 1 calc GR . P C 2
H7AC H 0.401923 0.880932 0.507732 0.179 Uiso 0.490(18) 1 calc GR . P C 2
C6A C 0.2769(14) 0.7370(11) 0.5047(4) 0.128(4) Uani 0.490(18) 1 d D U P C 2
H6AA H 0.296721 0.691400 0.499868 0.193 Uiso 0.490(18) 1 calc GR . P C 2
H6AB H 0.223002 0.753677 0.492821 0.193 Uiso 0.490(18) 1 calc GR . P C 2
H6AC H 0.248497 0.737075 0.522086 0.193 Uiso 0.490(18) 1 calc GR . P C 2
C0 C 0.4283(17) 0.7623(12) 0.4802(4) 0.126(4) Uani 0.490(18) 1 d D U P C 2
H0A H 0.477123 0.797094 0.474300 0.190 Uiso 0.490(18) 1 calc GR . P C 2
H0B H 0.374721 0.754267 0.467012 0.190 Uiso 0.490(18) 1 calc GR . P C 2
H0C H 0.467656 0.720976 0.483366 0.190 Uiso 0.490(18) 1 calc GR . P C 2
C5A C 0.814(2) 1.0306(10) 0.5547(6) 0.127(5) Uani 0.348(9) 1 d D U P D 2
H5AA H 0.794149 1.023912 0.536856 0.190 Uiso 0.348(9) 1 d R . P D 2
H5AB H 0.849799 1.073843 0.556576 0.190 Uiso 0.348(9) 1 d R . P D 2
H5AC H 0.750999 1.029782 0.565507 0.190 Uiso 0.348(9) 1 d R . P D 2
C4A C 0.977(2) 0.9517(10) 0.5441(5) 0.128(5) Uani 0.348(9) 1 d D U P D 2
H4AA H 1.008632 0.910130 0.550462 0.191 Uiso 0.348(9) 1 calc GR . P D 2
H4AB H 1.032025 0.986282 0.543070 0.191 Uiso 0.348(9) 1 calc GR . P D 2
H4AC H 0.947076 0.944186 0.527149 0.191 Uiso 0.348(9) 1 calc GR . P D 2
C0AB C 0.969(2) 1.0003(10) 0.5826(5) 0.109(4) Uani 0.348(9) 1 d D U P D 2
H0AE H 0.930203 1.016092 0.597669 0.163 Uiso 0.348(9) 1 calc GR . P D 2
H0AF H 1.009776 1.037093 0.575311 0.163 Uiso 0.348(9) 1 calc GR . P D 2
H0AG H 1.016182 0.963875 0.587492 0.163 Uiso 0.348(9) 1 calc GR . P D 2
C1 C 0.3687(7) 0.2984(4) 0.66969(16) 0.095(2) Uani 0.848(7) 1 d D U P B 2
H1A H 0.316778 0.329736 0.662698 0.143 Uiso 0.848(7) 1 calc GR . P B 2
H1B H 0.333268 0.256756 0.674529 0.143 Uiso 0.848(7) 1 calc GR . P B 2
H1C H 0.422674 0.288931 0.656758 0.143 Uiso 0.848(7) 1 calc GR . P B 2
C01{ C 0.5044(6) 0.2821(3) 0.70340(18) 0.084(2) Uani 0.848(7) 1 d D U P B 2
H1AA H 0.557750 0.274671 0.690136 0.126 Uiso 0.848(7) 1 calc GR . P B 2
HD H 0.471053 0.239455 0.707848 0.126 Uiso 0.848(7) 1 calc GR . P B 2
HE H 0.538160 0.301100 0.718600 0.126 Uiso 0.848(7) 1 calc GR . P B 2
C2 C 0.3363(7) 0.3435(3) 0.71205(18) 0.087(2) Uani 0.848(7) 1 d D U P B 2
H2A H 0.366992 0.356329 0.728518 0.131 Uiso 0.848(7) 1 calc GR . P B 2
H2B H 0.293099 0.303254 0.714256 0.131 Uiso 0.848(7) 1 calc GR . P B 2
H2C H 0.292064 0.379935 0.705608 0.131 Uiso 0.848(7) 1 calc GR . P B 2
C1AA C 0.665(3) 0.6529(17) 0.7821(8) 0.075(5) Uani 0.154(12) 1 d D U P A 2
H1AB H 0.681222 0.699402 0.777743 0.113 Uiso 0.154(12) 1 calc GR . P A 2
H1AC H 0.650244 0.649497 0.800424 0.113 Uiso 0.154(12) 1 calc GR . P A 2
H1AD H 0.602366 0.638471 0.772443 0.113 Uiso 0.154(12) 1 calc GR . P A 2
C2AA C 0.846(3) 0.647(2) 0.7821(7) 0.085(5) Uani 0.154(12) 1 d D U P A 2
H2AA H 0.896848 0.620977 0.792165 0.128 Uiso 0.154(12) 1 calc GR . P A 2
H2AB H 0.819193 0.684056 0.792519 0.128 Uiso 0.154(12) 1 calc GR . P A 2
H2AC H 0.880875 0.664748 0.766874 0.128 Uiso 0.154(12) 1 calc GR . P A 2
C3AA C 0.741(4) 0.5561(19) 0.7970(8) 0.076(5) Uani 0.154(12) 1 d D U P A 2
H3AA H 0.762121 0.576276 0.813286 0.114 Uiso 0.154(12) 1 calc GR . P A 2
H3AB H 0.782453 0.515298 0.794135 0.114 Uiso 0.154(12) 1 calc GR . P A 2
H3AC H 0.665956 0.545124 0.797416 0.114 Uiso 0.154(12) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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
O006 S001 O008 119.8(2) . . ?
O006 S001 C00H 108.8(2) . . ?
O006 S001 C018 109.0(2) . . ?
O008 S001 C00H 107.5(2) . . ?
O008 S001 C018 105.8(2) . . ?
C018 S001 C00H 105.0(2) . . ?
O009 S002 O00A 120.5(3) . . ?
O009 S002 C00O 110.8(2) . . ?
O009 S002 C01A 106.5(2) . . ?
O00A S002 C00O 105.0(2) . . ?
O00A S002 C01A 108.6(3) . . ?
C01A S002 C00O 104.3(2) . . ?
C00J O003 C00F 116.6(3) . . ?
C00I O004 C00M 114.0(4) . . ?
C00D N005 C00V 124.9(4) . . ?
C00N N005 C00D 109.0(3) . . ?
C00N N005 C00V 123.0(4) . . ?
C00C N007 C00Q 125.8(4) . . ?
C00G N007 C00C 107.7(3) . . ?
C00G N007 C00Q 126.3(3) . . ?
C00C C00B C00E 107.0(4) . . ?
C00T C00B C00C 120.0(4) . . ?
C00T C00B C00E 133.0(4) . . ?
N007 C00C C010 128.6(4) . . ?
C00B C00C N007 109.4(4) . . ?
C00B C00C C010 122.0(4) . . ?
N005 C00D C00K 107.6(4) . . ?
C00P C00D N005 130.5(4) . . ?
C00P C00D C00K 121.9(4) . . ?
C00G C00E C00B 105.5(4) . . ?
C011 C00E C00B 133.9(4) . . ?
C011 C00E C00G 120.6(4) . . ?
C00R C00F O003 117.3(4) . . ?
C00S C00F O003 119.0(4) . . ?
C00S C00F C00R 123.4(5) . . ?
N007 C00G C00E 110.3(4) . . ?
N007 C00G C01C 129.7(4) . . ?
C01C C00G C00E 119.9(4) . . ?
C00O C00H S001 124.8(3) . . ?
C00V C00H S001 115.3(3) . . ?
C00V C00H C00O 119.9(4) . . ?
O004 C00I C00J 123.0(4) . . ?
O004 C00I C00Q 117.4(4) . . ?
C00J C00I C00Q 119.5(4) . . ?
O003 C00J C00I 122.2(4) . . ?
O003 C00J C00V 116.9(4) . . ?
C00V C00J C00I 120.6(4) . . ?
C00D C00K C00L 107.6(4) . . ?
C015 C00K C00D 118.3(5) . . ?
C015 C00K C00L 134.1(4) . . ?
C00N C00L C00K 107.3(4) . . ?
C014 C00L C00K 133.8(4) . . ?
C014 C00L C00N 118.9(5) . . ?
O004 C00M C00U 119.0(5) . . ?
C00Y C00M O004 118.9(4) . . ?
C00Y C00M C00U 122.1(5) . . ?
N005 C00N C00L 108.4(4) . . ?
C013 C00N N005 130.1(4) . . ?
C013 C00N C00L 121.5(5) . . ?
C00H C00O S002 119.4(3) . . ?
C00Q C00O S002 120.0(3) . . ?
C00Q C00O C00H 119.8(4) . . ?
C00D C00P H00P 121.0 . . ?
C00D C00P C012 118.0(4) . . ?
C012 C00P H00P 121.0 . . ?
C00I C00Q N007 117.1(4) . . ?
C00O C00Q N007 123.5(4) . . ?
C00O C00Q C00I 119.4(4) . . ?
C00F C00R C00U 116.1(4) . . ?
C00F C00R C019 117.5(5) . . ?
C019 C00R C00U 126.2(5) . . ?
C00F C00S H00S 121.0 . . ?
C00F C00S C00X 118.0(5) . . ?
C00X C00S H00S 121.0 . . ?
C00B C00T H00T 119.8 . . ?
C00B C00T C017 120.4(5) . . ?
C017 C00T H00T 119.8 . . ?
C00M C00U C00R 117.1(5) . . ?
C00M C00U C00W 117.5(5) . . ?
C00W C00U C00R 124.9(4) . . ?
C00H C00V N005 121.7(4) . . ?
C00J C00V N005 118.6(3) . . ?
C00J C00V C00H 119.7(4) . . ?
C00U C00W C016 122.4(5) . . ?
C01E C00W C00U 120.0(5) . . ?
C01E C00W C016 117.5(5) . . ?
C00S C00X H00X 119.2 . . ?
C00Z C00X C00S 121.5(5) . . ?
C00Z C00X H00X 119.2 . . ?
C00M C00Y H00Y 120.2 . . ?
C00M C00Y C01B 119.5(5) . . ?
C01B C00Y H00Y 120.2 . . ?
C00X C00Z C019 119.5(5) . . ?
C00X C00Z C01L 118.6(5) . . ?
C019 C00Z C01L 121.8(5) . . ?
C00C C010 H010 121.9 . . ?
C01I C010 C00C 116.3(5) . . ?
C01I C010 H010 121.9 . . ?
C00E C011 H011 119.1 . . ?
C00E C011 C01G 121.7(4) . . ?
C01G C011 H011 119.1 . . ?
C00P C012 H012 118.7 . . ?
C00P C012 C01M 122.6(5) . . ?
C01M C012 H012 118.7 . . ?
C00N C013 H013 120.9 . . ?
C00N C013 C01J 118.2(5) . . ?
C01J C013 H013 120.9 . . ?
C00L C014 H014 119.8 . . ?
C01P C014 C00L 120.5(5) . . ?
C01P C014 H014 119.8 . . ?
C00K C015 H015 119.6 . . ?
C01M C015 C00K 120.8(5) . . ?
C01M C015 H015 119.6 . . ?
C00W C016 H01A 109.5 . . ?
C00W C016 H01B 109.5 . . ?
H01A C016 H01B 108.1 . . ?
C01V C016 C00W 110.8(6) . . ?
C01V C016 H01A 109.5 . . ?
C01V C016 H01B 109.5 . . ?
C00T C017 C01F 121.0(5) . . ?
C00T C017 C01I 117.9(4) . . ?
C01I C017 C01F 121.0(5) . . ?
C01A C018 S001 125.0(4) . . ?
C01A C018 C01U 120.4(4) . . ?
C01U C018 S001 114.5(4) . . ?
C00R C019 C01H 119.2(5) . . ?
C00Z C019 C00R 119.9(5) . . ?
C00Z C019 C01H 120.8(5) . . ?
C018 C01A S002 123.2(3) . . ?
C018 C01A C01N 121.2(5) . . ?
C01N C01A S002 115.6(4) . . ?
C00Y C01B H01C 119.8 . . ?
C01E C01B C00Y 120.3(6) . . ?
C01E C01B H01C 119.8 . . ?
C00G C01C H01D 120.9 . . ?
C01D C01C C00G 118.2(4) . . ?
C01D C01C H01D 120.9 . . ?
C01C C01D H01E 118.6 . . ?
C01C C01D C01G 122.9(5) . . ?
C01G C01D H01E 118.6 . . ?
C00W C01E C01T 115.9(5) . . ?
C01B C01E C00W 120.4(6) . . ?
C01B C01E C01T 123.4(6) . . ?
C017 C01F C01Z 110.7(14) . . ?
C017 C01F C1 110.8(5) . . ?
C021 C01F C017 115.0(15) . . ?
C021 C01F C01Z 108(3) . . ?
C021 C01F C022 114(3) . . ?
C022 C01F C017 113.7(14) . . ?
C022 C01F C01Z 94(2) . . ?
C01{ C01F C017 107.7(5) . . ?
C01{ C01F C1 108.6(6) . . ?
C2 C01F C017 109.3(5) . . ?
C2 C01F C1 106.5(6) . . ?
C2 C01F C01{ 113.9(6) . . ?
C011 C01G C01D 116.7(5) . . ?
C011 C01G C01K 124.5(4) . . ?
C01D C01G C01K 118.7(5) . . ?
C019 C01H H01F 108.9 . . ?
C019 C01H H01G 108.9 . . ?
H01F C01H H01G 107.7 . . ?
C01S C01H C019 113.3(6) . . ?
C01S C01H H01F 108.9 . . ?
C01S C01H H01G 108.9 . . ?
C010 C01I C017 123.5(5) . . ?
C010 C01I H01I 118.3 . . ?
C017 C01I H01I 118.3 . . ?
C013 C01J H01J 119.1 . . ?
C013 C01J C01P 121.8(6) . . ?
C01P C01J H01J 119.1 . . ?
C01G C01K C01O 110.5(5) . . ?
C01G C01K C01X 109.4(5) . . ?
C01G C01K C1AA 92.1(17) . . ?
C01G C01K C3AA 126(2) . . ?
C01O C01K C01X 107.2(6) . . ?
C01W C01K C01G 111.8(6) . . ?
C01W C01K C01O 112.4(6) . . ?
C01W C01K C01X 105.2(6) . . ?
C2AA C01K C01G 123.6(16) . . ?
C2AA C01K C1AA 100.6(16) . . ?
C2AA C01K C3AA 108.1(19) . . ?
C3AA C01K C1AA 93.9(18) . . ?
C00Z C01L H01H 108.7 . . ?
C00Z C01L H01K 108.7 . . ?
H01H C01L H01K 107.6 . . ?
C01R C01L C00Z 114.3(6) . . ?
C01R C01L H01H 108.7 . . ?
C01R C01L H01K 108.7 . . ?
C012 C01M C023 121.5(6) . . ?
C015 C01M C012 118.3(5) . . ?
C015 C01M C023 119.9(5) . . ?
C01A C01N H01N 120.6 . . ?
C01A C01N C01Q 118.8(5) . . ?
C01Q C01N H01N 120.6 . . ?
C01K C01O H01L 109.5 . . ?
C01K C01O H01M 109.5 . . ?
C01K C01O H01O 109.5 . . ?
H01L C01O H01M 109.5 . . ?
H01L C01O H01O 109.5 . . ?
H01M C01O H01O 109.5 . . ?
C014 C01P C01J 119.1(5) . . ?
C014 C01P C024 119.4(6) . . ?
C01J C01P C024 121.5(6) . . ?
C01N C01Q H01Q 119.6 . . ?
C01Y C01Q C01N 120.8(5) . . ?
C01Y C01Q H01Q 119.6 . . ?
C01L C01R H01P 108.8 . . ?
C01L C01R H01R 108.8 . . ?
C01L C01R C01S 114.0(5) . . ?
H01P C01R H01R 107.7 . . ?
C01S C01R H01P 108.8 . . ?
C01S C01R H01R 108.8 . . ?
C01H C01S C01R 109.1(5) . . ?
C01H C01S H01S 109.9 . . ?
C01H C01S H01T 109.9 . . ?
C01R C01S H01S 109.9 . . ?
C01R C01S H01T 109.9 . . ?
H01S C01S H01T 108.3 . . ?
C01E C01T H01U 109.5 . . ?
C01E C01T H01V 109.5 . . ?
C01E C01T C020 110.5(6) . . ?
H01U C01T H01V 108.1 . . ?
C020 C01T H01U 109.5 . . ?
C020 C01T H01V 109.5 . . ?
C018 C01U H01W 120.7 . . ?
C018 C01U C01Y 118.7(5) . . ?
C01Y C01U H01W 120.7 . . ?
C016 C01V H01X 108.3 . . ?
C016 C01V H01Y 108.3 . . ?
C016 C01V C020 116.0(6) . . ?
H01X C01V H01Y 107.4 . . ?
C020 C01V H01X 108.3 . . ?
C020 C01V H01Y 108.3 . . ?
C01K C01W H01Z 109.5 . . ?
C01K C01W H 109.5 . . ?
C01K C01W HA 109.5 . . ?
H01Z C01W H 109.5 . . ?
H01Z C01W HA 109.5 . . ?
H C01W HA 109.5 . . ?
C01K C01X H01 109.5 . . ?
C01K C01X HB 109.5 . . ?
C01K C01X HC 109.5 . . ?
H01 C01X HB 109.5 . . ?
H01 C01X HC 109.5 . . ?
HB C01X HC 109.5 . . ?
C01Q C01Y C01U 120.2(6) . . ?
C01Q C01Y H0AA 119.9 . . ?
C01U C01Y H0AA 119.9 . . ?
C01T C020 C01V 111.6(6) . . ?
C01T C020 H02A 109.3 . . ?
C01T C020 H02B 109.3 . . ?
C01V C020 H02A 109.3 . . ?
C01V C020 H02B 109.3 . . ?
H02A C020 H02B 108.0 . . ?
C01F C022 H02C 109.5 . . ?
C01F C022 H02D 109.5 . . ?
C01F C022 H02E 109.5 . . ?
H02C C022 H02D 109.5 . . ?
H02C C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C01M C023 C5 105.4(7) . . ?
C01M C023 C4A 100.5(9) . . ?
C01M C023 C0AB 115.9(9) . . ?
C4 C023 C01M 117.2(7) . . ?
C4 C023 C0AA 110.5(10) . . ?
C4 C023 C5 110.5(9) . . ?
C0AA C023 C01M 110.8(8) . . ?
C0AA C023 C5 101.1(10) . . ?
C5A C023 C01M 115.0(11) . . ?
C5A C023 C4A 119.9(16) . . ?
C5A C023 C0AB 110.4(14) . . ?
C0AB C023 C4A 93.2(16) . . ?
C01P C024 C025 110.7(8) . . ?
C01P C024 C6 106.5(9) . . ?
C01P C024 C6A 109.8(8) . . ?
C025 C024 C6 106.0(12) . . ?
C7 C024 C01P 110.6(10) . . ?
C7 C024 C025 110.3(12) . . ?
C7 C024 C6 112.7(12) . . ?
C7A C024 C01P 113.6(9) . . ?
C7A C024 C6A 108.8(11) . . ?
C7A C024 C0 112.9(12) . . ?
C0 C024 C01P 108.6(11) . . ?
C0 C024 C6A 102.6(10) . . ?
C024 C025 H02F 109.5 . . ?
C024 C025 H02G 109.5 . . ?
C024 C025 H02H 109.5 . . ?
H02F C025 H02G 109.5 . . ?
H02F C025 H02H 109.5 . . ?
H02G C025 H02H 109.5 . . ?
C024 C6 H6A 109.5 . . ?
C024 C6 H6B 109.5 . . ?
C024 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C023 C4 H4A 109.5 . . ?
C023 C4 H4B 109.5 . . ?
C023 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C023 C0AA H0AB 109.5 . . ?
C023 C0AA H0AC 109.5 . . ?
C023 C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C024 C7 H7A 109.5 . . ?
C024 C7 H7B 109.5 . . ?
C024 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C023 C5 H5A 109.5 . . ?
C023 C5 H5B 109.5 . . ?
C023 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C024 C7A H7AA 109.5 . . ?
C024 C7A H7AB 109.5 . . ?
C024 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C024 C6A H6AA 109.5 . . ?
C024 C6A H6AB 109.5 . . ?
C024 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C024 C0 H0A 109.5 . . ?
C024 C0 H0B 109.5 . . ?
C024 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C023 C5A H5AA 108.8 . . ?
C023 C5A H5AB 109.6 . . ?
C023 C5A H5AC 110.1 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C023 C4A H4AA 109.5 . . ?
C023 C4A H4AB 109.5 . . ?
C023 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C023 C0AB H0AE 109.5 . . ?
C023 C0AB H0AF 109.5 . . ?
C023 C0AB H0AG 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?
H0AE C0AB H0AG 109.5 . . ?
H0AF C0AB H0AG 109.5 . . ?
C01F C1 H1A 109.5 . . ?
C01F C1 H1B 109.5 . . ?
C01F C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01F C01{ H1AA 109.5 . . ?
C01F C01{ HD 109.5 . . ?
C01F C01{ HE 109.5 . . ?
H1AA C01{ HD 109.5 . . ?
H1AA C01{ HE 109.5 . . ?
HD C01{ HE 109.5 . . ?
C01F C2 H2A 109.5 . . ?
C01F C2 H2B 109.5 . . ?
C01F C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01K C1AA H1AB 109.5 . . ?
C01K C1AA H1AC 109.5 . . ?
C01K C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C01K C2AA H2AA 109.5 . . ?
C01K C2AA H2AB 109.5 . . ?
C01K C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C01K C3AA H3AA 109.5 . . ?
C01K C3AA H3AB 109.5 . . ?
C01K C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O006 1.422(4) . ?
S001 O008 1.423(4) . ?
S001 C00H 1.785(4) . ?
S001 C018 1.758(4) . ?
S002 O009 1.412(3) . ?
S002 O00A 1.431(4) . ?
S002 C00O 1.785(4) . ?
S002 C01A 1.764(5) . ?
O003 C00F 1.414(5) . ?
O003 C00J 1.369(5) . ?
O004 C00I 1.371(5) . ?
O004 C00M 1.396(6) . ?
N005 C00D 1.400(5) . ?
N005 C00N 1.394(6) . ?
N005 C00V 1.423(5) . ?
N007 C00C 1.395(5) . ?
N007 C00G 1.376(6) . ?
N007 C00Q 1.419(5) . ?
C00B C00C 1.387(6) . ?
C00B C00E 1.459(6) . ?
C00B C00T 1.383(6) . ?
C00C C010 1.403(7) . ?
C00D C00K 1.411(6) . ?
C00D C00P 1.360(7) . ?
C00E C00G 1.400(6) . ?
C00E C011 1.371(6) . ?
C00F C00R 1.395(7) . ?
C00F C00S 1.357(7) . ?
C00G C01C 1.399(7) . ?
C00H C00O 1.402(5) . ?
C00H C00V 1.395(5) . ?
C00I C00J 1.381(6) . ?
C00I C00Q 1.415(6) . ?
C00J C00V 1.372(6) . ?
C00K C00L 1.432(7) . ?
C00K C015 1.400(6) . ?
C00L C00N 1.402(6) . ?
C00L C014 1.399(7) . ?
C00M C00U 1.402(6) . ?
C00M C00Y 1.371(7) . ?
C00N C013 1.370(7) . ?
C00O C00Q 1.376(6) . ?
C00P H00P 0.9500 . ?
C00P C012 1.371(7) . ?
C00R C00U 1.471(7) . ?
C00R C019 1.408(7) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.387(7) . ?
C00T H00T 0.9500 . ?
C00T C017 1.385(7) . ?
C00U C00W 1.403(8) . ?
C00W C016 1.497(7) . ?
C00W C01E 1.402(8) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.382(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C01B 1.386(8) . ?
C00Z C019 1.393(8) . ?
C00Z C01L 1.505(7) . ?
C010 H010 0.9500 . ?
C010 C01I 1.376(6) . ?
C011 H011 0.9500 . ?
C011 C01G 1.380(7) . ?
C012 H012 0.9500 . ?
C012 C01M 1.408(7) . ?
C013 H013 0.9500 . ?
C013 C01J 1.389(8) . ?
C014 H014 0.9500 . ?
C014 C01P 1.372(8) . ?
C015 H015 0.9500 . ?
C015 C01M 1.366(8) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C016 C01V 1.493(9) . ?
C017 C01F 1.529(7) . ?
C017 C01I 1.412(7) . ?
C018 C01A 1.370(7) . ?
C018 C01U 1.384(7) . ?
C019 C01H 1.525(8) . ?
C01A C01N 1.379(7) . ?
C01B H01C 0.9500 . ?
C01B C01E 1.371(8) . ?
C01C H01D 0.9500 . ?
C01C C01D 1.372(7) . ?
C01D H01E 0.9500 . ?
C01D C01G 1.429(7) . ?
C01E C01T 1.486(9) . ?
C01F C01Z 1.57(2) . ?
C01F C021 1.48(2) . ?
C01F C022 1.53(2) . ?
C01F C1 1.553(9) . ?
C01F C01{ 1.505(9) . ?
C01F C2 1.476(9) . ?
C01G C01K 1.516(8) . ?
C01H H01F 0.9900 . ?
C01H H01G 0.9900 . ?
C01H C01S 1.516(8) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01P 1.394(9) . ?
C01K C01O 1.517(9) . ?
C01K C01W 1.487(9) . ?
C01K C01X 1.621(10) . ?
C01K C1AA 1.60(2) . ?
C01K C2AA 1.38(2) . ?
C01K C3AA 1.55(2) . ?
C01L H01H 0.9900 . ?
C01L H01K 0.9900 . ?
C01L C01R 1.492(9) . ?
C01M C023 1.529(8) . ?
C01N H01N 0.9500 . ?
C01N C01Q 1.381(8) . ?
C01O H01L 0.9800 . ?
C01O H01M 0.9800 . ?
C01O H01O 0.9800 . ?
C01P C024 1.549(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C01Y 1.374(8) . ?
C01R H01P 0.9900 . ?
C01R H01R 0.9900 . ?
C01R C01S 1.519(9) . ?
C01S H01S 0.9900 . ?
C01S H01T 0.9900 . ?
C01T H01U 0.9900 . ?
C01T H01V 0.9900 . ?
C01T C020 1.513(9) . ?
C01U H01W 0.9500 . ?
C01U C01Y 1.399(7) . ?
C01V H01X 0.9900 . ?
C01V H01Y 0.9900 . ?
C01V C020 1.522(9) . ?
C01W H01Z 0.9800 . ?
C01W H 0.9800 . ?
C01W HA 0.9800 . ?
C01X H01 0.9800 . ?
C01X HB 0.9800 . ?
C01X HC 0.9800 . ?
C01Y H0AA 0.9500 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C022 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C023 C4 1.433(12) . ?
C023 C0AA 1.483(15) . ?
C023 C5 1.615(14) . ?
C023 C5A 1.52(2) . ?
C023 C4A 1.54(2) . ?
C023 C0AB 1.533(19) . ?
C024 C025 1.580(17) . ?
C024 C6 1.604(17) . ?
C024 C7 1.461(18) . ?
C024 C7A 1.427(15) . ?
C024 C6A 1.583(16) . ?
C024 C0 1.441(18) . ?
C025 H02F 0.9800 . ?
C025 H02G 0.9800 . ?
C025 H02H 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C5A H5AA 0.9798 . ?
C5A H5AB 0.9799 . ?
C5A H5AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C0AB H0AE 0.9800 . ?
C0AB H0AF 0.9800 . ?
C0AB H0AG 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01{ H1AA 0.9800 . ?
C01{ HD 0.9800 . ?
C01{ HE 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA H1AD 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
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 -0.437 0.000 0.000 434.1 3.7 ?
2 0.437 0.000 0.500 434.1 4.1 ?
3 0.000 0.250 0.750 99.2 0.2 ?
4 0.063 0.500 0.000 434.1 3.7 ?
5 -0.063 0.500 0.500 434.1 4.1 ?
6 0.000 0.750 0.250 99.2 0.2 ?
7 0.500 0.250 0.250 99.2 0.2 ?
8 0.500 0.750 0.750 99.2 0.2 ?
