#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:23:52 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304878 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576186.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_1576186
loop_
_publ_author_name
'Hong, Xian-Fang'
'Wei, Yi'
'Xing, Hao-Ran'
'Wang, Yu'
'Xi, Jia-Qi'
'Wu, Chen-Yang'
'Yuan, Li'
'Li, Cheng-Hui'
'Zheng, You-Xuan'
_publ_section_title
;
 Phenphosphine-X(O, S, Se) locking multi-resonance thermally activated
 delayed fluorescence materials.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              274
_journal_page_last               282
_journal_paper_doi               10.1039/d5sc06565h
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C52 H52 B N2 O P, 1[C7H8]'
_chemical_formula_sum            'C59 H60 B N2 O P'
_chemical_formula_weight         854.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-20 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.727(5)
_cell_angle_beta                 97.742(5)
_cell_angle_gamma                99.273(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7415(19)
_cell_length_b                   13.639(3)
_cell_length_c                   16.481(3)
_cell_measurement_reflns_used    2846
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.25
_cell_volume                     2355.3(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_av_unetI/netI     0.1723
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15755
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.896
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1034P)²+6.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.3333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4087
_reflns_number_total             8230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06565h2.cif
_cod_data_source_block           0215_sq
_cod_depositor_comments
'Adding full bibliography for 1576185--1576187.cif.'
_cod_database_code               1576186
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H00Y-H013
 1.98 with sigma of 0.001
 P001-C00T \\sim P001-C3
 with sigma of 0.02
 C00T-C01E \\sim C3-C01F
 with sigma of 0.02
 C00T-C01B \\sim C3-C5
 with sigma of 0.02
 C01B-C4 \\sim C5-C4A
 with sigma of 0.02
 C4-C1 \\sim C4A-C1A
 with sigma of 0.02
 C00T-C4 \\sim C3-C4A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 P001-C01B \\sim P001-C5
 with sigma of 0.04
 C00T-C2 \\sim C3-C2A
 with sigma of 0.04
 C2-C01E \\sim C2A-C01F
 with sigma of 0.02
 C01B-C1 \\sim C5-C1A
 with sigma of 0.04
 P001-C01E \\sim P001-C01F
 with sigma of 0.04
 C01B-C01E \\sim C5-C01F
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C1-C01E \\sim C1A-C01F
 with sigma of 0.04
 C015-C01H \\sim C015-C16
 with sigma of 0.02
 C015-C01I \\sim C015-C17
 with sigma of 0.02
 C015-C01J \\sim C015-C01K
 with sigma of 0.02
 C01I-C01H \\sim C01J-C17 \\sim C16-C01K
 with sigma of 0.02
 C00U-C7 \\sim C00U-C7A
 with sigma of 0.02
 C00U-C8 \\sim C00U-C8A
 with sigma of 0.02
 C00U-C6 \\sim C00U-C6A
 with sigma of 0.02
 C7-C6 \\sim C8-C7A \\sim C6A-C8A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00U \\sim C00D: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C00U \\sim C7 \\sim C8 \\sim C6 \\sim C6A \\sim C8A \\sim C7A \\sim C00D:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C3 \\sim P001: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C17 \\sim C01J \\sim C015: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C2 \\sim C1 \\sim C4 \\sim C01B \\sim C00T \\sim C01E: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C00T, C01B, C4, C1, C2, C01E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C5, C4A, C1A, C2A, C01F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01H, C01I, C01J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17, C01K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C8A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C3)=Sof(C5)=Sof(H5)=Sof(C4A)=Sof(H4A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=
 Sof(C01F)=Sof(H01)=1-FVAR(1)
 Sof(C00T)=Sof(C01B)=Sof(H01B)=Sof(C4)=Sof(H4)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=
 Sof(C01E)=Sof(H01E)=FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C01K)=Sof(H3)=Sof(HC)=Sof(HD)=1-FVAR(2)
 Sof(C01H)=Sof(H01U)=Sof(H01V)=Sof(H01W)=Sof(C01I)=Sof(H01X)=Sof(H01Y)=Sof(H)=
 Sof(C01J)=Sof(H01Z)=Sof(HA)=Sof(HB)=FVAR(2)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(3)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00H(H00H), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C01B(H01B), C4(H4), C1(H1), C2(H2), C01E(H01E), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C012(H012), C013(H013), C5(H5), C4A(H4A), C1A(H1A), C2A(H2A),
 C01F(H01)
6.b Fitted hexagon refined as free rotating group:
 C00T(C01B,C4,C1,C2,C01E), C3(C5,C4A,C1A,C2A,C01F)
6.c Idealised Me refined as rotating group:
 C011(H01A,H01C,H01D), C014(H01F,H01G,H01H), C016(H01I,H01J,H01K), C017(H01L,
 H01M,H01N), C018(H01O,H01P,H01Q), C019(H01R,H01S,H01T), C01H(H01U,H01V,H01W),
 C01I(H01X,H01Y,H), C01J(H01Z,HA,HB), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C01K(H3,HC,HD), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C6A(H6AA,
 H6AB,H6AC), C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 85 electrons were 
found in a volume of 413Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] toluene per formula unit 
which account for 100 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.53683(17) 0.52284(15) 0.76838(12) 0.0525(6) Uani 1 1 d D U . . .
N002 N 0.1562(5) 0.5762(4) 0.4797(3) 0.0404(13) Uani 1 1 d . . . . .
N003 N 0.4802(4) 0.3997(4) 0.5989(3) 0.0387(12) Uani 1 1 d . . . . .
O004 O 0.6249(4) 0.6174(4) 0.7952(3) 0.0700(16) Uani 1 1 d . . . . .
C005 C 0.1264(6) 0.5114(4) 0.4097(4) 0.0418(16) Uani 1 1 d . . . . .
C006 C 0.4709(6) 0.3354(4) 0.5299(4) 0.0412(15) Uani 1 1 d . . . . .
C007 C 0.1867(6) 0.4286(4) 0.3940(4) 0.0409(15) Uani 1 1 d . . . . .
C008 C 0.3951(6) 0.2622(4) 0.3976(4) 0.0414(16) Uani 1 1 d . . . . .
H008 H 0.341821 0.259187 0.346314 0.050 Uiso 1 1 calc R U . . .
C009 C 0.3866(6) 0.3361(4) 0.4586(4) 0.0387(15) Uani 1 1 d . . . . .
C00A C 0.4245(6) 0.5324(5) 0.6816(4) 0.0420(15) Uani 1 1 d . . . . .
C00B C 0.4778(6) 0.1934(4) 0.4089(4) 0.0392(15) Uani 1 1 d . . . . .
C00C C 0.2434(6) 0.5605(4) 0.5468(4) 0.0418(16) Uani 1 1 d . . . . .
C00D C 0.0383(6) 0.3968(5) 0.2640(4) 0.0463(16) Uani 1 1 d . U . . .
C00E C 0.5566(6) 0.2684(4) 0.5456(4) 0.0395(15) Uani 1 1 d . . . . .
C00F C 0.3152(6) 0.4848(4) 0.5369(4) 0.0395(15) Uani 1 1 d . . . . .
C00G C 0.4059(6) 0.4741(4) 0.6065(4) 0.0437(16) Uani 1 1 d . . . . .
C00H C 0.5580(6) 0.1960(4) 0.4834(4) 0.0415(16) Uani 1 1 d . . . . .
H00H H 0.613483 0.148569 0.491585 0.050 Uiso 1 1 calc R U . . .
C00I C 0.0296(6) 0.5387(5) 0.3554(4) 0.0406(15) Uani 1 1 d . . . . .
C00J C 0.6199(6) 0.2943(5) 0.6294(4) 0.0437(16) Uani 1 1 d . . . . .
C00K C -0.0004(6) 0.6295(4) 0.3921(4) 0.0410(15) Uani 1 1 d . . . . .
C00L C 0.0814(6) 0.6537(5) 0.4658(4) 0.0436(16) Uani 1 1 d . . . . .
C00M C 0.5703(6) 0.3750(5) 0.6595(4) 0.0415(15) Uani 1 1 d . . . . .
C00N C 0.1361(6) 0.3750(5) 0.3192(4) 0.0436(16) Uani 1 1 d . . . . .
H00N H 0.172626 0.318640 0.305312 0.052 Uiso 1 1 calc R U . . .
C00O C -0.0145(6) 0.4809(5) 0.2832(4) 0.0470(17) Uani 1 1 d . . . . .
H00O H -0.081617 0.498374 0.245982 0.056 Uiso 1 1 calc R U . . .
C00P C -0.0816(6) 0.7839(5) 0.4089(4) 0.0443(16) Uani 1 1 d . . . . .
C00Q C 0.7063(6) 0.2531(5) 0.6825(4) 0.0470(17) Uani 1 1 d . . . . .
H00Q H 0.741377 0.198192 0.663498 0.056 Uiso 1 1 calc R U . . .
C00R C -0.0826(6) 0.6931(5) 0.3649(4) 0.0455(17) Uani 1 1 d . . . . .
H00R H -0.140572 0.675082 0.315722 0.055 Uiso 1 1 calc R U . . .
C00S C -0.1676(6) 0.8586(5) 0.3812(4) 0.0491(17) Uani 1 1 d . . . . .
C00T C 0.445(2) 0.5016(19) 0.8503(12) 0.070(6) Uani 0.38(3) 1 d DG U P A 1
C01B C 0.454(2) 0.5765(17) 0.9120(13) 0.072(6) Uani 0.38(3) 1 d DG U P A 1
H01B H 0.510847 0.637265 0.911833 0.087 Uiso 0.38(3) 1 calc R U P A 1
C4 C 0.378(2) 0.562(2) 0.9740(12) 0.073(6) Uani 0.38(3) 1 d DG U P A 1
H4 H 0.383527 0.613487 1.016162 0.088 Uiso 0.38(3) 1 calc R U P A 1
C1 C 0.2941(18) 0.473(3) 0.9743(12) 0.079(6) Uani 0.38(3) 1 d DG U P A 1
H1 H 0.242446 0.463728 1.016608 0.095 Uiso 0.38(3) 1 calc R U P A 1
C2 C 0.2860(18) 0.399(2) 0.9125(13) 0.082(6) Uani 0.38(3) 1 d DG U P A 1
H2 H 0.228682 0.337746 0.912724 0.099 Uiso 0.38(3) 1 calc R U P A 1
C01E C 0.362(2) 0.413(2) 0.8506(11) 0.075(6) Uani 0.38(3) 1 d DG U P A 1
H01E H 0.356001 0.361521 0.808394 0.090 Uiso 0.38(3) 1 calc R U P A 1
C00U C -0.0070(7) 0.3342(6) 0.1826(5) 0.0590(18) Uani 1 1 d D U . . .
C00V C 0.4791(6) 0.1109(5) 0.3416(4) 0.0478(17) Uani 1 1 d . . . . .
C00W C 0.3450(6) 0.6004(5) 0.6861(4) 0.0508(18) Uani 1 1 d . . . . .
H00W H 0.352641 0.640049 0.736080 0.061 Uiso 1 1 calc R U . . .
C00X C 0.7416(6) 0.2926(5) 0.7639(4) 0.0521(18) Uani 1 1 d . . . . .
C00Y C 0.2563(6) 0.6148(4) 0.6238(4) 0.0513(18) Uani 1 1 d . . . . .
H00Y H 0.201839 0.661748 0.631628 0.062 Uiso 1 1 calc DR U . . .
C00Z C 0.0048(6) 0.8058(5) 0.4805(5) 0.0536(18) Uani 1 1 d . . . . .
H00Z H 0.007398 0.867079 0.511115 0.064 Uiso 1 1 calc R U . . .
C010 C 0.6046(6) 0.4193(5) 0.7375(4) 0.0458(16) Uani 1 1 d . . . . .
C011 C 0.6131(7) 0.1140(5) 0.3196(5) 0.064(2) Uani 1 1 d . . . . .
H01A H 0.641529 0.178361 0.298162 0.096 Uiso 1 1 calc R U . . .
H01C H 0.612262 0.060318 0.277729 0.096 Uiso 1 1 calc R U . . .
H01D H 0.671557 0.105345 0.368731 0.096 Uiso 1 1 calc R U . . .
C012 C 0.6921(6) 0.3735(5) 0.7902(4) 0.0533(18) Uani 1 1 d . . . . .
H012 H 0.717100 0.400015 0.845377 0.064 Uiso 1 1 calc R U . . .
C013 C 0.0870(7) 0.7435(4) 0.5094(4) 0.058(2) Uani 1 1 d . . . . .
H013 H 0.146059 0.761940 0.558165 0.070 Uiso 1 1 calc DR U . . .
C014 C -0.0844(7) 0.9499(5) 0.3513(5) 0.063(2) Uani 1 1 d . . . . .
H01F H -0.009817 0.973304 0.392765 0.095 Uiso 1 1 calc R U . . .
H01G H -0.134626 1.003383 0.342552 0.095 Uiso 1 1 calc R U . . .
H01H H -0.056195 0.930557 0.299593 0.095 Uiso 1 1 calc R U . . .
C015 C 0.8262(7) 0.2435(6) 0.8260(4) 0.0589(19) Uani 1 1 d D U . . .
C016 C 0.4372(7) 0.0107(5) 0.3746(5) 0.058(2) Uani 1 1 d . . . . .
H01I H 0.493933 0.003843 0.425098 0.087 Uiso 1 1 calc R U . . .
H01J H 0.441088 -0.042742 0.333616 0.087 Uiso 1 1 calc R U . . .
H01K H 0.349619 0.006298 0.386553 0.087 Uiso 1 1 calc R U . . .
C017 C -0.2293(7) 0.8951(6) 0.4545(5) 0.070(2) Uani 1 1 d . . . . .
H01L H -0.281027 0.838284 0.474909 0.105 Uiso 1 1 calc R U . . .
H01M H -0.283551 0.943485 0.436219 0.105 Uiso 1 1 calc R U . . .
H01N H -0.162214 0.926752 0.498463 0.105 Uiso 1 1 calc R U . . .
C018 C -0.2701(7) 0.8168(5) 0.3128(5) 0.065(2) Uani 1 1 d . . . . .
H01O H -0.231974 0.791394 0.267026 0.098 Uiso 1 1 calc R U . . .
H01P H -0.317800 0.869160 0.294455 0.098 Uiso 1 1 calc R U . . .
H01Q H -0.327924 0.762421 0.331745 0.098 Uiso 1 1 calc R U . . .
C019 C 0.3893(8) 0.1202(6) 0.2625(4) 0.071(2) Uani 1 1 d . . . . .
H01R H 0.301365 0.113105 0.274292 0.107 Uiso 1 1 calc R U . . .
H01S H 0.395560 0.067763 0.221181 0.107 Uiso 1 1 calc R U . . .
H01T H 0.413530 0.185527 0.241540 0.107 Uiso 1 1 calc R U . . .
B01A B 0.2970(6) 0.4146(5) 0.4590(5) 0.0394(18) Uani 1 1 d . . . . .
C01H C 0.9386(12) 0.3203(10) 0.8672(9) 0.098(5) Uani 0.746(12) 1 d D . P B 1
H01U H 0.907416 0.370750 0.899701 0.147 Uiso 0.746(12) 1 calc R U P B 1
H01V H 0.984077 0.352347 0.825137 0.147 Uiso 0.746(12) 1 calc R U P B 1
H01W H 0.996671 0.287297 0.903200 0.147 Uiso 0.746(12) 1 calc R U P B 1
C01I C 0.8805(13) 0.1592(11) 0.7834(8) 0.084(4) Uani 0.746(12) 1 d D . P B 1
H01X H 0.939844 0.132744 0.823700 0.127 Uiso 0.746(12) 1 calc R U P B 1
H01Y H 0.925463 0.185817 0.739203 0.127 Uiso 0.746(12) 1 calc R U P B 1
H H 0.810405 0.105791 0.760527 0.127 Uiso 0.746(12) 1 calc R U P B 1
C01J C 0.7457(12) 0.1989(10) 0.8884(8) 0.078(4) Uani 0.746(12) 1 d D U P B 1
H01Z H 0.795597 0.160562 0.925091 0.117 Uiso 0.746(12) 1 calc R U P B 1
HA H 0.669662 0.155002 0.859780 0.117 Uiso 0.746(12) 1 calc R U P B 1
HB H 0.719934 0.252542 0.920571 0.117 Uiso 0.746(12) 1 calc R U P B 1
C3 C 0.4413(10) 0.4760(9) 0.8464(6) 0.047(3) Uani 0.62(3) 1 d DG U P A 2
C5 C 0.4143(15) 0.5458(10) 0.9029(7) 0.062(4) Uani 0.62(3) 1 d DG . P A 2
H5 H 0.450102 0.614065 0.902322 0.075 Uiso 0.62(3) 1 calc R U P A 2
C4A C 0.3348(16) 0.5155(15) 0.9602(7) 0.077(5) Uani 0.62(3) 1 d DG . P A 2
H4A H 0.316308 0.563158 0.998813 0.092 Uiso 0.62(3) 1 calc R U P A 2
C1A C 0.2824(9) 0.4156(17) 0.9611(7) 0.074(5) Uani 0.62(3) 1 d DG . P A 2
H1A H 0.228067 0.394902 1.000252 0.089 Uiso 0.62(3) 1 calc R U P A 2
C2A C 0.3094(12) 0.3459(13) 0.9046(7) 0.079(6) Uani 0.62(3) 1 d DG . P A 2
H2A H 0.273619 0.277552 0.905198 0.094 Uiso 0.62(3) 1 calc R U P A 2
C01F C 0.3889(14) 0.3761(10) 0.8473(6) 0.068(5) Uani 0.62(3) 1 d DG . P A 2
H01 H 0.407413 0.328456 0.808706 0.081 Uiso 0.62(3) 1 calc R U P A 2
C16 C 0.960(3) 0.246(4) 0.805(2) 0.106(17) Uani 0.254(12) 1 d D . P B 2
H16A H 0.974132 0.177975 0.793132 0.159 Uiso 0.254(12) 1 calc R U P B 2
H16B H 1.022273 0.277032 0.852438 0.159 Uiso 0.254(12) 1 calc R U P B 2
H16C H 0.971034 0.284856 0.757583 0.159 Uiso 0.254(12) 1 calc R U P B 2
C17 C 0.777(3) 0.1287(15) 0.826(2) 0.075(7) Uani 0.254(12) 1 d D U P B 2
H17A H 0.838039 0.098631 0.862030 0.113 Uiso 0.254(12) 1 calc R U P B 2
H17B H 0.768778 0.098166 0.769709 0.113 Uiso 0.254(12) 1 calc R U P B 2
H17C H 0.693966 0.117698 0.844965 0.113 Uiso 0.254(12) 1 calc R U P B 2
C01K C 0.828(3) 0.268(3) 0.9156(12) 0.082(14) Uani 0.254(12) 1 d D . P B 2
H3 H 0.744406 0.243742 0.930930 0.122 Uiso 0.254(12) 1 calc R U P B 2
HC H 0.849630 0.340328 0.927440 0.122 Uiso 0.254(12) 1 calc R U P B 2
HD H 0.892659 0.235989 0.947264 0.122 Uiso 0.254(12) 1 calc R U P B 2
C7 C -0.1486(9) 0.3003(9) 0.1717(8) 0.076(3) Uani 0.790(10) 1 d D U P C 1
H7A H -0.191102 0.358100 0.177635 0.114 Uiso 0.790(10) 1 calc R U P C 1
H7B H -0.169971 0.254008 0.213355 0.114 Uiso 0.790(10) 1 calc R U P C 1
H7C H -0.177148 0.266692 0.116885 0.114 Uiso 0.790(10) 1 calc R U P C 1
C8 C 0.0629(10) 0.2502(8) 0.1709(7) 0.084(4) Uani 0.790(10) 1 d D U P C 1
H8A H 0.041724 0.222277 0.113872 0.126 Uiso 0.790(10) 1 calc R U P C 1
H8B H 0.038364 0.198551 0.207796 0.126 Uiso 0.790(10) 1 calc R U P C 1
H8C H 0.154881 0.274482 0.183255 0.126 Uiso 0.790(10) 1 calc R U P C 1
C6 C 0.0253(11) 0.4076(9) 0.1127(7) 0.084(3) Uani 0.790(10) 1 d D U P C 1
H6A H 0.114860 0.439722 0.124624 0.125 Uiso 0.790(10) 1 calc R U P C 1
H6B H -0.029530 0.458512 0.111306 0.125 Uiso 0.790(10) 1 calc R U P C 1
H6C H 0.010548 0.369494 0.059364 0.125 Uiso 0.790(10) 1 calc R U P C 1
C6A C -0.144(3) 0.346(4) 0.139(3) 0.082(7) Uani 0.210(10) 1 d D U P C 2
H6AA H -0.135794 0.398786 0.100789 0.124 Uiso 0.210(10) 1 calc R U P C 2
H6AB H -0.195912 0.363109 0.180360 0.124 Uiso 0.210(10) 1 calc R U P C 2
H6AC H -0.185534 0.282996 0.108488 0.124 Uiso 0.210(10) 1 calc R U P C 2
C8A C 0.083(3) 0.336(4) 0.124(2) 0.083(6) Uani 0.210(10) 1 d D U P C 2
H8AA H 0.165743 0.324863 0.151340 0.124 Uiso 0.210(10) 1 calc R U P C 2
H8AB H 0.094171 0.401728 0.100534 0.124 Uiso 0.210(10) 1 calc R U P C 2
H8AC H 0.050762 0.284441 0.079333 0.124 Uiso 0.210(10) 1 calc R U P C 2
C7A C -0.055(4) 0.2273(18) 0.207(2) 0.082(6) Uani 0.210(10) 1 d D U P C 2
H7AA H -0.097301 0.185765 0.157489 0.123 Uiso 0.210(10) 1 calc R U P C 2
H7AB H -0.114800 0.230092 0.246121 0.123 Uiso 0.210(10) 1 calc R U P C 2
H7AC H 0.018132 0.198584 0.231585 0.123 Uiso 0.210(10) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O004 P001 C00A 113.3(3) . . ?
O004 P001 C00T 104.2(9) . . ?
O004 P001 C010 117.5(3) . . ?
O004 P001 C3 113.6(4) . . ?
C00A P001 C00T 105.1(9) . . ?
C00A P001 C010 102.2(3) . . ?
C00A P001 C3 104.9(4) . . ?
C010 P001 C00T 114.3(8) . . ?
C010 P001 C3 104.0(5) . . ?
C005 N002 C00C 122.3(5) . . ?
C005 N002 C00L 106.3(5) . . ?
C00C N002 C00L 131.4(5) . . ?
C006 N003 C00G 124.9(5) . . ?
C006 N003 C00M 108.9(5) . . ?
C00M N003 C00G 126.1(5) . . ?
N002 C005 C007 125.3(6) . . ?
C00I C005 N002 111.0(5) . . ?
C00I C005 C007 123.7(6) . . ?
N003 C006 C009 124.6(5) . . ?
N003 C006 C00E 109.0(6) . . ?
C009 C006 C00E 126.3(6) . . ?
C005 C007 B01A 115.8(6) . . ?
C00N C007 C005 113.2(6) . . ?
C00N C007 B01A 131.0(6) . . ?
C009 C008 H008 118.4 . . ?
C00B C008 H008 118.4 . . ?
C00B C008 C009 123.3(6) . . ?
C006 C009 C008 113.5(5) . . ?
C006 C009 B01A 115.9(6) . . ?
C008 C009 B01A 130.6(6) . . ?
C00G C00A P001 126.1(5) . . ?
C00W C00A P001 118.6(5) . . ?
C00W C00A C00G 115.2(6) . . ?
C008 C00B C00H 119.9(6) . . ?
C008 C00B C00V 121.3(6) . . ?
C00H C00B C00V 118.8(5) . . ?
N002 C00C C00F 117.5(6) . . ?
N002 C00C C00Y 122.4(5) . . ?
C00F C00C C00Y 120.0(6) . . ?
C00N C00D C00O 117.5(6) . . ?
C00N C00D C00U 121.2(6) . . ?
C00O C00D C00U 121.2(6) . . ?
C006 C00E C00J 106.1(5) . . ?
C00H C00E C006 117.1(6) . . ?
C00H C00E C00J 136.7(6) . . ?
C00C C00F C00G 115.2(6) . . ?
C00C C00F B01A 123.6(6) . . ?
C00G C00F B01A 121.1(5) . . ?
N003 C00G C00A 118.3(6) . . ?
N003 C00G C00F 116.9(6) . . ?
C00A C00G C00F 124.7(5) . . ?
C00B C00H H00H 120.1 . . ?
C00E C00H C00B 119.9(6) . . ?
C00E C00H H00H 120.1 . . ?
C005 C00I C00K 106.4(6) . . ?
C00O C00I C005 118.9(6) . . ?
C00O C00I C00K 134.7(6) . . ?
C00M C00J C00E 107.0(5) . . ?
C00Q C00J C00E 134.5(6) . . ?
C00Q C00J C00M 118.3(6) . . ?
C00L C00K C00I 107.3(5) . . ?
C00R C00K C00I 132.8(7) . . ?
C00R C00K C00L 119.8(6) . . ?
C00K C00L N002 108.7(5) . . ?
C013 C00L N002 130.6(6) . . ?
C013 C00L C00K 120.6(6) . . ?
N003 C00M C00J 108.9(6) . . ?
C010 C00M N003 126.7(6) . . ?
C010 C00M C00J 124.3(6) . . ?
C007 C00N H00N 117.1 . . ?
C00D C00N C007 125.8(6) . . ?
C00D C00N H00N 117.1 . . ?
C00D C00O H00O 119.6 . . ?
C00I C00O C00D 120.8(6) . . ?
C00I C00O H00O 119.6 . . ?
C00R C00P C00S 123.6(6) . . ?
C00Z C00P C00R 116.8(6) . . ?
C00Z C00P C00S 119.6(6) . . ?
C00J C00Q H00Q 119.9 . . ?
C00J C00Q C00X 120.1(6) . . ?
C00X C00Q H00Q 119.9 . . ?
C00K C00R C00P 121.0(7) . . ?
C00K C00R H00R 119.5 . . ?
C00P C00R H00R 119.5 . . ?
C00P C00S C014 108.4(5) . . ?
C00P C00S C017 110.1(6) . . ?
C017 C00S C014 108.3(6) . . ?
C018 C00S C00P 112.8(6) . . ?
C018 C00S C014 108.1(6) . . ?
C018 C00S C017 109.0(6) . . ?
C01B C00T P001 119.6(10) . . ?
C01B C00T C01E 120.0 . . ?
C01E C00T P001 120.3(10) . . ?
C00T C01B H01B 120.0 . . ?
C4 C01B C00T 120.0 . . ?
C4 C01B H01B 120.0 . . ?
C01B C4 H4 120.0 . . ?
C1 C4 C01B 120.0 . . ?
C1 C4 H4 120.0 . . ?
C4 C1 H1 120.0 . . ?
C4 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C01E 120.0 . . ?
C01E C2 H2 120.0 . . ?
C00T C01E H01E 120.0 . . ?
C2 C01E C00T 120.0 . . ?
C2 C01E H01E 120.0 . . ?
C00D C00U C6 105.4(7) . . ?
C00D C00U C6A 115.0(18) . . ?
C00D C00U C7A 105.5(16) . . ?
C7 C00U C00D 110.6(7) . . ?
C7 C00U C6 108.4(8) . . ?
C8 C00U C00D 114.0(7) . . ?
C8 C00U C7 112.1(8) . . ?
C8 C00U C6 105.8(8) . . ?
C8A C00U C00D 116.9(18) . . ?
C8A C00U C6A 111.0(18) . . ?
C8A C00U C7A 113(3) . . ?
C7A C00U C6A 93(2) . . ?
C011 C00V C00B 110.8(6) . . ?
C011 C00V C019 108.0(6) . . ?
C016 C00V C00B 108.3(5) . . ?
C016 C00V C011 108.5(5) . . ?
C016 C00V C019 108.7(6) . . ?
C019 C00V C00B 112.5(5) . . ?
C00A C00W H00W 118.1 . . ?
C00Y C00W C00A 123.9(6) . . ?
C00Y C00W H00W 118.1 . . ?
C00Q C00X C015 121.5(6) . . ?
C012 C00X C00Q 119.3(6) . . ?
C012 C00X C015 119.0(6) . . ?
C00C C00Y H00Y 119.7 . . ?
C00W C00Y C00C 120.7(5) . . ?
C00W C00Y H00Y 119.7 . . ?
C00P C00Z H00Z 118.3 . . ?
C013 C00Z C00P 123.5(7) . . ?
C013 C00Z H00Z 118.3 . . ?
C00M C010 P001 120.3(5) . . ?
C00M C010 C012 115.2(6) . . ?
C012 C010 P001 124.4(5) . . ?
C00V C011 H01A 109.5 . . ?
C00V C011 H01C 109.5 . . ?
C00V C011 H01D 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01A C011 H01D 109.5 . . ?
H01C C011 H01D 109.5 . . ?
C00X C012 C010 122.6(7) . . ?
C00X C012 H012 118.7 . . ?
C010 C012 H012 118.7 . . ?
C00L C013 H013 120.9 . . ?
C00Z C013 C00L 118.3(7) . . ?
C00Z C013 H013 120.9 . . ?
C00S C014 H01F 109.5 . . ?
C00S C014 H01G 109.5 . . ?
C00S C014 H01H 109.5 . . ?
H01F C014 H01G 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C00X C015 C01I 111.2(7) . . ?
C00X C015 C17 111.7(12) . . ?
C01H C015 C00X 109.8(7) . . ?
C01H C015 C01I 107.7(9) . . ?
C01J C015 C00X 108.2(7) . . ?
C01J C015 C01H 111.2(9) . . ?
C01J C015 C01I 108.8(9) . . ?
C16 C015 C00X 113.4(16) . . ?
C16 C015 C17 102(3) . . ?
C01K C015 C00X 119.0(13) . . ?
C01K C015 C16 111.0(17) . . ?
C01K C015 C17 97(2) . . ?
C00V C016 H01I 109.5 . . ?
C00V C016 H01J 109.5 . . ?
C00V C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00S C017 H01L 109.5 . . ?
C00S C017 H01M 109.5 . . ?
C00S C017 H01N 109.5 . . ?
H01L C017 H01M 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00S C018 H01O 109.5 . . ?
C00S C018 H01P 109.5 . . ?
C00S C018 H01Q 109.5 . . ?
H01O C018 H01P 109.5 . . ?
H01O C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C00V C019 H01R 109.5 . . ?
C00V C019 H01S 109.5 . . ?
C00V C019 H01T 109.5 . . ?
H01R C019 H01S 109.5 . . ?
H01R C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C007 B01A C009 128.8(6) . . ?
C007 B01A C00F 114.6(5) . . ?
C00F B01A C009 116.4(6) . . ?
C015 C01H H01U 109.5 . . ?
C015 C01H H01V 109.5 . . ?
C015 C01H H01W 109.5 . . ?
H01U C01H H01V 109.5 . . ?
H01U C01H H01W 109.5 . . ?
H01V C01H H01W 109.5 . . ?
C015 C01I H01X 109.5 . . ?
C015 C01I H01Y 109.5 . . ?
C015 C01I H 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
H01X C01I H 109.5 . . ?
H01Y C01I H 109.5 . . ?
C015 C01J H01Z 109.5 . . ?
C015 C01J HA 109.5 . . ?
C015 C01J HB 109.5 . . ?
H01Z C01J HA 109.5 . . ?
H01Z C01J HB 109.5 . . ?
HA C01J HB 109.5 . . ?
C5 C3 P001 117.3(6) . . ?
C5 C3 C01F 120.0 . . ?
C01F C3 P001 122.5(6) . . ?
C3 C5 H5 120.0 . . ?
C3 C5 C4A 120.0 . . ?
C4A C5 H5 120.0 . . ?
C5 C4A H4A 120.0 . . ?
C1A C4A C5 120.0 . . ?
C1A C4A H4A 120.0 . . ?
C4A C1A H1A 120.0 . . ?
C2A C1A C4A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C01F 120.0 . . ?
C01F C2A H2A 120.0 . . ?
C3 C01F H01 120.0 . . ?
C2A C01F C3 120.0 . . ?
C2A C01F H01 120.0 . . ?
C015 C16 H16A 109.5 . . ?
C015 C16 H16B 109.5 . . ?
C015 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C015 C17 H17A 109.5 . . ?
C015 C17 H17B 109.5 . . ?
C015 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C015 C01K H3 109.5 . . ?
C015 C01K HC 109.5 . . ?
C015 C01K HD 109.5 . . ?
H3 C01K HC 109.5 . . ?
H3 C01K HD 109.5 . . ?
HC C01K HD 109.5 . . ?
C00U C7 H7A 109.5 . . ?
C00U C7 H7B 109.5 . . ?
C00U C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C00U C8 H8A 109.5 . . ?
C00U C8 H8B 109.5 . . ?
C00U C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C00U C6 H6A 109.5 . . ?
C00U C6 H6B 109.5 . . ?
C00U C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C00U C6A H6AA 109.5 . . ?
C00U C6A H6AB 109.5 . . ?
C00U C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C00U C8A H8AA 109.5 . . ?
C00U C8A H8AB 109.5 . . ?
C00U C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C00U C7A H7AA 109.5 . . ?
C00U C7A H7AB 109.5 . . ?
C00U C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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
P001 O004 1.481(5) . ?
P001 C00A 1.767(7) . ?
P001 C00T 1.782(10) . ?
P001 C010 1.774(6) . ?
P001 C3 1.827(7) . ?
N002 C005 1.389(8) . ?
N002 C00C 1.398(8) . ?
N002 C00L 1.436(7) . ?
N003 C006 1.384(8) . ?
N003 C00G 1.400(7) . ?
N003 C00M 1.387(8) . ?
C005 C007 1.420(8) . ?
C005 C00I 1.386(9) . ?
C006 C009 1.385(9) . ?
C006 C00E 1.407(8) . ?
C007 C00N 1.398(9) . ?
C007 B01A 1.529(10) . ?
C008 H008 0.9500 . ?
C008 C009 1.411(8) . ?
C008 C00B 1.395(8) . ?
C009 B01A 1.552(8) . ?
C00A C00G 1.411(9) . ?
C00A C00W 1.365(8) . ?
C00B C00H 1.398(9) . ?
C00B C00V 1.545(8) . ?
C00C C00F 1.401(8) . ?
C00C C00Y 1.417(9) . ?
C00D C00N 1.374(9) . ?
C00D C00O 1.401(8) . ?
C00D C00U 1.531(10) . ?
C00E C00H 1.393(8) . ?
C00E C00J 1.455(9) . ?
C00F C00G 1.431(9) . ?
C00F B01A 1.536(10) . ?
C00H H00H 0.9500 . ?
C00I C00K 1.454(8) . ?
C00I C00O 1.379(9) . ?
C00J C00M 1.397(8) . ?
C00J C00Q 1.392(9) . ?
C00K C00L 1.392(9) . ?
C00K C00R 1.382(8) . ?
C00L C013 1.379(9) . ?
C00M C010 1.371(9) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00R 1.402(9) . ?
C00P C00S 1.527(8) . ?
C00P C00Z 1.387(9) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.401(9) . ?
C00R H00R 0.9500 . ?
C00S C014 1.553(9) . ?
C00S C017 1.552(9) . ?
C00S C018 1.487(10) . ?
C00T C01B 1.3900 . ?
C00T C01E 1.3900 . ?
C01B H01B 0.9500 . ?
C01B C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C01E 1.3900 . ?
C01E H01E 0.9500 . ?
C00U C7 1.500(11) . ?
C00U C8 1.486(11) . ?
C00U C6 1.599(12) . ?
C00U C6A 1.59(2) . ?
C00U C8A 1.462(19) . ?
C00U C7A 1.55(2) . ?
C00V C011 1.525(9) . ?
C00V C016 1.519(9) . ?
C00V C019 1.537(9) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.347(8) . ?
C00X C012 1.375(9) . ?
C00X C015 1.527(10) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.378(8) . ?
C010 C012 1.431(9) . ?
C011 H01A 0.9800 . ?
C011 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C015 C01H 1.524(13) . ?
C015 C01I 1.549(13) . ?
C015 C01J 1.518(11) . ?
C015 C16 1.52(2) . ?
C015 C17 1.57(2) . ?
C015 C01K 1.496(18) . ?
C016 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01I H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01I H 0.9800 . ?
C01J H01Z 0.9800 . ?
C01J HA 0.9800 . ?
C01J HB 0.9800 . ?
C3 C5 1.3900 . ?
C3 C01F 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C01F 1.3900 . ?
C01F H01 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C01K H3 0.9800 . ?
C01K HC 0.9800 . ?
C01K HD 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C00A C00G N003 1.4(8) . . . . ?
P001 C00A C00G C00F -179.0(5) . . . . ?
P001 C00A C00W C00Y 179.6(5) . . . . ?
P001 C00T C01B C4 176.9(18) . . . . ?
P001 C00T C01E C2 -176.8(18) . . . . ?
P001 C010 C012 C00X 179.4(5) . . . . ?
P001 C3 C5 C4A 175.6(8) . . . . ?
P001 C3 C01F C2A -175.3(9) . . . . ?
N002 C005 C007 C00N 179.0(5) . . . . ?
N002 C005 C007 B01A -3.0(8) . . . . ?
N002 C005 C00I C00K 2.5(7) . . . . ?
N002 C005 C00I C00O -178.4(5) . . . . ?
N002 C00C C00F C00G 178.0(5) . . . . ?
N002 C00C C00F B01A -4.0(8) . . . . ?
N002 C00C C00Y C00W -177.3(6) . . . . ?
N002 C00L C013 C00Z 178.2(6) . . . . ?
N003 C006 C009 C008 -179.3(5) . . . . ?
N003 C006 C009 B01A -0.8(9) . . . . ?
N003 C006 C00E C00H 178.4(5) . . . . ?
N003 C006 C00E C00J 0.4(7) . . . . ?
N003 C00M C010 P001 -2.9(9) . . . . ?
N003 C00M C010 C012 174.7(6) . . . . ?
O004 P001 C00A C00G 123.2(5) . . . . ?
O004 P001 C00A C00W -58.2(6) . . . . ?
O004 P001 C00T C01B 10.4(13) . . . . ?
O004 P001 C00T C01E -172.7(12) . . . . ?
O004 P001 C010 C00M -120.0(6) . . . . ?
O004 P001 C010 C012 62.6(6) . . . . ?
O004 P001 C3 C5 28.2(9) . . . . ?
O004 P001 C3 C01F -156.4(7) . . . . ?
C005 N002 C00C C00F 9.3(8) . . . . ?
C005 N002 C00C C00Y -167.7(5) . . . . ?
C005 N002 C00L C00K 5.8(6) . . . . ?
C005 N002 C00L C013 -169.4(6) . . . . ?
C005 C007 C00N C00D 0.0(9) . . . . ?
C005 C007 B01A C009 -176.5(5) . . . . ?
C005 C007 B01A C00F 7.4(8) . . . . ?
C005 C00I C00K C00L 1.2(7) . . . . ?
C005 C00I C00K C00R 175.9(6) . . . . ?
C005 C00I C00O C00D -0.9(9) . . . . ?
C006 N003 C00G C00A 178.6(5) . . . . ?
C006 N003 C00G C00F -1.1(8) . . . . ?
C006 N003 C00M C00J 0.2(7) . . . . ?
C006 N003 C00M C010 -178.1(6) . . . . ?
C006 C009 B01A C007 -174.0(6) . . . . ?
C006 C009 B01A C00F 2.1(8) . . . . ?
C006 C00E C00H C00B 0.9(8) . . . . ?
C006 C00E C00J C00M -0.3(7) . . . . ?
C006 C00E C00J C00Q 174.6(7) . . . . ?
C007 C005 C00I C00K -176.9(5) . . . . ?
C007 C005 C00I C00O 2.3(9) . . . . ?
C008 C009 B01A C007 4.2(10) . . . . ?
C008 C009 B01A C00F -179.6(6) . . . . ?
C008 C00B C00H C00E -1.0(8) . . . . ?
C008 C00B C00V C011 125.3(6) . . . . ?
C008 C00B C00V C016 -115.8(6) . . . . ?
C008 C00B C00V C019 4.3(8) . . . . ?
C009 C006 C00E C00H 0.6(9) . . . . ?
C009 C006 C00E C00J -177.4(6) . . . . ?
C009 C008 C00B C00H -0.4(9) . . . . ?
C009 C008 C00B C00V 177.2(5) . . . . ?
C00A P001 C00T C01B -109.0(11) . . . . ?
C00A P001 C00T C01E 67.9(14) . . . . ?
C00A P001 C010 C00M 4.7(6) . . . . ?
C00A P001 C010 C012 -172.8(5) . . . . ?
C00A P001 C3 C5 -96.0(7) . . . . ?
C00A P001 C3 C01F 79.4(8) . . . . ?
C00A C00W C00Y C00C -2.3(10) . . . . ?
C00B C008 C009 C006 1.7(8) . . . . ?
C00B C008 C009 B01A -176.6(6) . . . . ?
C00C N002 C005 C007 -5.9(9) . . . . ?
C00C N002 C005 C00I 174.7(5) . . . . ?
C00C N002 C00L C00K -174.0(6) . . . . ?
C00C N002 C00L C013 10.8(11) . . . . ?
C00C C00F C00G N003 -179.5(5) . . . . ?
C00C C00F C00G C00A 0.9(9) . . . . ?
C00C C00F B01A C007 -4.2(8) . . . . ?
C00C C00F B01A C009 179.1(5) . . . . ?
C00E C006 C009 C008 -1.9(9) . . . . ?
C00E C006 C009 B01A 176.7(5) . . . . ?
C00E C00J C00M N003 0.1(7) . . . . ?
C00E C00J C00M C010 178.4(6) . . . . ?
C00E C00J C00Q C00X -174.5(7) . . . . ?
C00F C00C C00Y C00W 5.8(9) . . . . ?
C00G N003 C006 C009 0.2(9) . . . . ?
C00G N003 C006 C00E -177.6(5) . . . . ?
C00G N003 C00M C00J 177.4(5) . . . . ?
C00G N003 C00M C010 -0.9(10) . . . . ?
C00G C00A C00W C00Y -1.7(10) . . . . ?
C00G C00F B01A C007 173.6(5) . . . . ?
C00G C00F B01A C009 -3.1(8) . . . . ?
C00H C00B C00V C011 -57.1(7) . . . . ?
C00H C00B C00V C016 61.8(7) . . . . ?
C00H C00B C00V C019 -178.1(6) . . . . ?
C00H C00E C00J C00M -177.7(7) . . . . ?
C00H C00E C00J C00Q -2.8(13) . . . . ?
C00I C005 C007 C00N -1.8(8) . . . . ?
C00I C005 C007 B01A 176.3(5) . . . . ?
C00I C00K C00L N002 -4.3(7) . . . . ?
C00I C00K C00L C013 171.4(6) . . . . ?
C00I C00K C00R C00P -171.7(6) . . . . ?
C00J C00E C00H C00B 178.1(6) . . . . ?
C00J C00M C010 P001 179.0(5) . . . . ?
C00J C00M C010 C012 -3.4(9) . . . . ?
C00J C00Q C00X C012 -1.4(10) . . . . ?
C00J C00Q C00X C015 174.2(6) . . . . ?
C00K C00I C00O C00D 177.9(6) . . . . ?
C00K C00L C013 C00Z 3.5(10) . . . . ?
C00L N002 C005 C007 174.3(5) . . . . ?
C00L N002 C005 C00I -5.1(6) . . . . ?
C00L N002 C00C C00F -170.9(5) . . . . ?
C00L N002 C00C C00Y 12.1(9) . . . . ?
C00L C00K C00R C00P 2.5(9) . . . . ?
C00M N003 C006 C009 177.4(6) . . . . ?
C00M N003 C006 C00E -0.4(7) . . . . ?
C00M N003 C00G C00A 1.8(8) . . . . ?
C00M N003 C00G C00F -177.8(5) . . . . ?
C00M C00J C00Q C00X 0.0(9) . . . . ?
C00M C010 C012 C00X 1.8(9) . . . . ?
C00N C007 B01A C009 1.2(11) . . . . ?
C00N C007 B01A C00F -175.0(6) . . . . ?
C00N C00D C00O C00I -0.7(9) . . . . ?
C00N C00D C00U C7 127.9(8) . . . . ?
C00N C00D C00U C8 0.5(11) . . . . ?
C00N C00D C00U C6 -115.1(8) . . . . ?
C00N C00D C00U C6A 162(2) . . . . ?
C00N C00D C00U C8A -65(2) . . . . ?
C00N C00D C00U C7A 61.2(17) . . . . ?
C00O C00D C00N C007 1.2(10) . . . . ?
C00O C00D C00U C7 -54.9(10) . . . . ?
C00O C00D C00U C8 177.6(8) . . . . ?
C00O C00D C00U C6 62.0(8) . . . . ?
C00O C00D C00U C6A -21(2) . . . . ?
C00O C00D C00U C8A 112(2) . . . . ?
C00O C00D C00U C7A -121.7(17) . . . . ?
C00O C00I C00K C00L -177.7(7) . . . . ?
C00O C00I C00K C00R -3.0(12) . . . . ?
C00P C00Z C013 C00L -1.3(10) . . . . ?
C00Q C00J C00M N003 -175.8(5) . . . . ?
C00Q C00J C00M C010 2.6(9) . . . . ?
C00Q C00X C012 C010 0.5(10) . . . . ?
C00Q C00X C015 C01H 127.8(9) . . . . ?
C00Q C00X C015 C01I 8.7(11) . . . . ?
C00Q C00X C015 C01J -110.7(9) . . . . ?
C00Q C00X C015 C16 65(2) . . . . ?
C00Q C00X C015 C17 -49.3(17) . . . . ?
C00Q C00X C015 C01K -161(2) . . . . ?
C00R C00K C00L N002 -179.8(5) . . . . ?
C00R C00K C00L C013 -4.1(9) . . . . ?
C00R C00P C00S C014 -108.0(7) . . . . ?
C00R C00P C00S C017 133.7(7) . . . . ?
C00R C00P C00S C018 11.7(9) . . . . ?
C00R C00P C00Z C013 -0.3(10) . . . . ?
C00S C00P C00R C00K 178.6(6) . . . . ?
C00S C00P C00Z C013 -179.2(6) . . . . ?
C00T P001 C00A C00G -123.7(10) . . . . ?
C00T P001 C00A C00W 54.9(10) . . . . ?
C00T P001 C010 C00M 117.5(10) . . . . ?
C00T P001 C010 C012 -59.9(11) . . . . ?
C00T C01B C4 C1 0.0 . . . . ?
C01B C00T C01E C2 0.0 . . . . ?
C01B C4 C1 C2 0.0 . . . . ?
C4 C1 C2 C01E 0.0 . . . . ?
C1 C2 C01E C00T 0.0 . . . . ?
C01E C00T C01B C4 0.0 . . . . ?
C00U C00D C00N C007 178.4(6) . . . . ?
C00U C00D C00O C00I -178.0(6) . . . . ?
C00V C00B C00H C00E -178.7(5) . . . . ?
C00W C00A C00G N003 -177.2(5) . . . . ?
C00W C00A C00G C00F 2.4(9) . . . . ?
C00Y C00C C00F C00G -4.9(8) . . . . ?
C00Y C00C C00F B01A 173.0(5) . . . . ?
C00Z C00P C00R C00K -0.3(9) . . . . ?
C00Z C00P C00S C014 70.9(8) . . . . ?
C00Z C00P C00S C017 -47.4(8) . . . . ?
C00Z C00P C00S C018 -169.5(6) . . . . ?
C010 P001 C00A C00G -4.1(6) . . . . ?
C010 P001 C00A C00W 174.4(5) . . . . ?
C010 P001 C00T C01B 139.9(11) . . . . ?
C010 P001 C00T C01E -43.2(17) . . . . ?
C010 P001 C3 C5 157.1(7) . . . . ?
C010 P001 C3 C01F -27.5(8) . . . . ?
C012 C00X C015 C01H -56.6(10) . . . . ?
C012 C00X C015 C01I -175.7(8) . . . . ?
C012 C00X C015 C01J 65.0(10) . . . . ?
C012 C00X C015 C16 -119(2) . . . . ?
C012 C00X C015 C17 126.4(16) . . . . ?
C012 C00X C015 C01K 14(2) . . . . ?
C015 C00X C012 C010 -175.3(6) . . . . ?
B01A C007 C00N C00D -177.7(6) . . . . ?
B01A C00F C00G N003 2.5(8) . . . . ?
B01A C00F C00G C00A -177.1(5) . . . . ?
C3 P001 C00A C00G -112.4(6) . . . . ?
C3 P001 C00A C00W 66.2(7) . . . . ?
C3 P001 C010 C00M 113.6(6) . . . . ?
C3 P001 C010 C012 -63.9(7) . . . . ?
C3 C5 C4A C1A 0.0 . . . . ?
C5 C3 C01F C2A 0.0 . . . . ?
C5 C4A C1A C2A 0.0 . . . . ?
C4A C1A C2A C01F 0.0 . . . . ?
C1A C2A C01F C3 0.0 . . . . ?
C01F C3 C5 C4A 0.0 . . . . ?
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 -0.384 0.000 0.000 412.8 84.8 '2 C7H8'
2 0.128 0.130 0.363 13.4 0.0 ?
3 -0.128 0.870 0.637 13.4 0.0 ?
