#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:55:04 +0200 (Tue, 05 May 2026) $
#$Revision: 305775 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/65/1576571.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_1576571
loop_
_publ_author_name
'Liu, Tong-Tong'
'Li, Xiao-Wen'
'Cui, Yun-Shu'
'Deng, Zi-Hao'
'Liu, Feng'
'Zhai, Dan-Dan'
'Shi, Zhang-Jie'
_publ_section_title
;
 Modulating halide leaving-group trends through recognition by bisboranes.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              6949
_journal_page_last               6955
_journal_paper_doi               10.1039/d5sc10013e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C47 H24 B2 F24 I O, C16 H36 N'
_chemical_formula_sum            'C63 H60 B2 F24 I N O'
_chemical_formula_weight         1451.64
_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_block_doi                 10.5517/ccdc.csd.cc2hzrnx
_audit_creation_date             2024-01-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-04 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.328(2)
_cell_angle_beta                 96.164(2)
_cell_angle_gamma                103.812(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8828(8)
_cell_length_b                   13.9447(8)
_cell_length_c                   17.7055(12)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    220.01
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.32
_cell_volume                     3296.8(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      220.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0592
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.734
_diffrn_reflns_theta_min         2.225
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.7926.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         12532
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0367
_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)+(0.0375P)²+2.4089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11046
_reflns_number_total             12532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc10013e2.cif
_cod_data_source_block           mo_lxw_1_53_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576567--1576573.cif.'
_cod_database_code               1576571
_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.
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.943
_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
 C2-C011 \\sim C011-C0
 with sigma of 0.02
 C4-C01I \\sim C3-C01I
 with sigma of 0.02
 C1B-C01D \\sim C1A-C01D
 with sigma of 0.02
 C5-C01P \\sim C1-C01P
 with sigma of 0.02
 C6-C00W \\sim C7-C00W
 with sigma of 0.02
3. Rigid bond restraints
 F23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C2, F8, F7, F6, C011
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C0, F5, F4, F0, C011
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, F12, F13, F14, C01I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3, F9, F10, F11, C01I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F18, F19, F1A, C1A, C01D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F15, F16, F17, C1B, C01D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1B, F1D, C5, F1C, C01P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F20, C1, F21, F22, C01P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1F, F1G, C7, F1E, C00W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F24, F25, C6, C00W, F23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C0)=Sof(F0)=Sof(F4)=Sof(F5)=1-FVAR(1)
 Sof(C2)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
 Sof(C3)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(2)
 Sof(C4)=Sof(F12)=Sof(F13)=Sof(F14)=FVAR(2)
 Sof(F15)=Sof(F16)=Sof(F17)=Sof(C1B)=1-FVAR(3)
 Sof(F18)=Sof(F19)=Sof(F1A)=Sof(C1A)=FVAR(3)
 Sof(F21)=Sof(F22)=Sof(F20)=Sof(C1)=1-FVAR(4)
 Sof(F1B)=Sof(F1C)=Sof(F1D)=Sof(C5)=FVAR(4)
 Sof(F23)=Sof(F24)=Sof(F25)=Sof(C6)=1-FVAR(5)
 Sof(F1E)=Sof(F1F)=Sof(F1G)=Sof(C7)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C012(H01K,H01L), C014(H01M,H01N), C01A(H01P,H01Q), C01M(H01R,
 H01S), C01N(H01T,H01U), C01R(H01V,H01W), C01S(H01X,H01Y), C01T(H01Z,H),
 C01U(H01,HA), C01V(H1,HB), C02D(H02J,H02K)
7.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C010(H010), C015(H015), C016(H016),
 C017(H017), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01O(H01O)
7.c Idealised Me refined as rotating group:
 C01J(H01A,H01B,H01C), C01Y(H01D,H01I,H01J), C020(H02A,H02B,H02C), C024(H02D,
 H02E,H02F), C029(H02G,H02H,H02I), C02F(H02L,H02M,H02N)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
I001 I 0.73482(2) 0.70144(2) 0.30461(2) 0.03398(6) Uani 1 1 d . . . . .
O002 O 0.75601(11) 0.59724(11) 0.14630(9) 0.0280(3) Uani 1 1 d . . . . .
F2 F 0.7534(2) 1.14408(14) 0.17031(15) 0.0992(9) Uani 1 1 d . . . . .
F004 F 1.23144(16) 0.91810(17) 0.42228(14) 0.0890(7) Uani 1 1 d . . . . .
N005 N 0.60278(16) 0.76745(16) 0.67115(12) 0.0380(5) Uani 1 1 d . . . . .
C006 C 0.58338(17) 0.58715(16) 0.15027(13) 0.0263(5) Uani 1 1 d . . . . .
F007 F 0.4306(2) 0.6779(2) 0.47268(12) 0.1012(9) Uani 1 1 d . . . . .
F008 F 1.21226(19) 0.9085(2) 0.53726(15) 0.1087(9) Uani 1 1 d . . . . .
C009 C 0.64734(17) 0.79050(17) 0.15655(14) 0.0304(5) Uani 1 1 d . . . . .
C00A C 0.65688(17) 0.54470(17) 0.12481(13) 0.0271(5) Uani 1 1 d . . . . .
F00B F 1.28174(15) 0.81095(18) 0.48277(19) 0.1096(10) Uani 1 1 d . . . . .
C00C C 0.48504(18) 0.52998(18) 0.12887(14) 0.0329(5) Uani 1 1 d . . . . .
H00C H 0.431870 0.554394 0.143920 0.040 Uiso 1 1 calc R U . . .
C00D C 1.05973(19) 0.77054(19) 0.37787(15) 0.0361(6) Uani 1 1 d . . . . .
H00D H 1.089674 0.809562 0.341109 0.043 Uiso 1 1 calc R U . . .
C00E C 0.63831(18) 0.45352(17) 0.08232(13) 0.0308(5) Uani 1 1 d . . . . .
F00F F 0.4114(3) 0.5339(2) 0.41924(15) 0.1210(11) Uani 1 1 d . . . . .
C00G C 0.94124(18) 0.7731(2) 0.21738(14) 0.0362(6) Uani 1 1 d . . . . .
C00H C 0.81973(17) 0.53744(18) 0.16897(13) 0.0293(5) Uani 1 1 d . . . . .
C00I C 0.3998(2) 0.6611(2) 0.34042(16) 0.0443(7) Uani 1 1 d . . . . .
C00J C 1.10815(19) 0.78188(19) 0.45223(15) 0.0372(6) Uani 1 1 d . . . . .
C00K C 0.80731(18) 0.44555(18) 0.12951(14) 0.0332(5) Uani 1 1 d . . . . .
C00L C 0.66833(19) 0.78682(19) 0.08141(15) 0.0364(6) Uani 1 1 d . . . . .
H00L H 0.661347 0.724796 0.054696 0.044 Uiso 1 1 calc R U . . .
C00M C 0.96322(19) 0.7538(2) 0.14378(15) 0.0416(6) Uani 1 1 d . . . . .
H00M H 0.957096 0.687922 0.124912 0.050 Uiso 1 1 calc R U . . .
C00N C 0.6478(2) 0.7637(2) 0.59663(15) 0.0407(6) Uani 1 1 d . . . . .
H00A H 0.648621 0.694857 0.582842 0.049 Uiso 1 1 calc R U . . .
H00B H 0.603520 0.783118 0.556657 0.049 Uiso 1 1 calc R U . . .
C00O C 0.50815(18) 0.70203(18) 0.24144(14) 0.0325(5) Uani 1 1 d . . . . .
C00P C 0.53949(19) 0.40075(18) 0.06384(14) 0.0355(6) Uani 1 1 d . . . . .
H00P H 0.524361 0.338574 0.035757 0.043 Uiso 1 1 calc R U . . .
C00Q C 0.46343(19) 0.43916(19) 0.08651(15) 0.0369(6) Uani 1 1 d . . . . .
H00Q H 0.396564 0.403527 0.073149 0.044 Uiso 1 1 calc R U . . .
C00R C 0.6596(2) 0.88498(19) 0.19276(15) 0.0386(6) Uani 1 1 d . . . . .
H00R H 0.646617 0.890736 0.243629 0.046 Uiso 1 1 calc R U . . .
C00S C 0.43799(19) 0.7488(2) 0.20803(15) 0.0386(6) Uani 1 1 d . . . . .
H00S H 0.450088 0.779994 0.163101 0.046 Uiso 1 1 calc R U . . .
F3 F 0.7217(3) 1.07411(16) 0.27069(15) 0.1317(13) Uani 1 1 d . . . . .
C00U C 0.9514(2) 0.8718(2) 0.24285(16) 0.0440(7) Uani 1 1 d . . . . .
H00U H 0.936701 0.887218 0.292032 0.053 Uiso 1 1 calc R U . . .
C00V C 0.89178(18) 0.57537(18) 0.23160(14) 0.0322(5) Uani 1 1 d . . . . .
C00W C 0.3505(2) 0.7507(2) 0.23943(17) 0.0475(7) Uani 1 1 d D . . . .
F23 F 0.2316(17) 0.8554(15) 0.2573(14) 0.043(4) Uani 0.119(7) 1 d . U P A 2
C00Y C 0.7279(2) 0.41794(19) 0.05980(15) 0.0374(6) Uani 1 1 d . . . . .
F00Z F 0.28915(19) 0.5974(2) 0.42676(16) 0.1205(11) Uani 1 1 d . . . . .
C010 C 0.4853(2) 0.65700(19) 0.30799(15) 0.0377(6) Uani 1 1 d . . . . .
H010 H 0.529402 0.622810 0.331501 0.045 Uiso 1 1 calc R U . . .
C011 C 0.9742(2) 0.6605(2) 0.48854(15) 0.0432(6) Uani 1 1 d D . . . .
C012 C 0.7525(2) 0.8281(2) 0.59648(17) 0.0494(7) Uani 1 1 d . . . . .
H01K H 0.800353 0.801411 0.628343 0.059 Uiso 1 1 calc R U . . .
H01L H 0.756090 0.895441 0.617894 0.059 Uiso 1 1 calc R U . . .
B013 B 0.6027(2) 0.6931(2) 0.19774(16) 0.0301(6) Uani 1 1 d . . . . .
C014 C 0.5023(2) 0.6919(2) 0.65897(16) 0.0411(6) Uani 1 1 d . . . . .
H01M H 0.461403 0.709750 0.615949 0.049 Uiso 1 1 calc R U . . .
H01N H 0.513664 0.627104 0.644170 0.049 Uiso 1 1 calc R U . . .
C015 C 1.0655(2) 0.7282(2) 0.50821(16) 0.0429(6) Uani 1 1 d . . . . .
H015 H 1.097564 0.737282 0.558548 0.052 Uiso 1 1 calc R U . . .
C016 C 0.9514(2) 0.5114(2) 0.25499(16) 0.0410(6) Uani 1 1 d . . . . .
H016 H 1.000873 0.532460 0.297191 0.049 Uiso 1 1 calc R U . . .
C017 C 0.3315(2) 0.7077(2) 0.30618(18) 0.0521(8) Uani 1 1 d . . . . .
H017 H 0.273135 0.710021 0.327948 0.063 Uiso 1 1 calc R U . . .
F1 F 0.6041(3) 1.08935(19) 0.1910(2) 0.1283(12) Uani 1 1 d . . . . .
C019 C 0.96788(19) 0.70257(19) 0.35693(14) 0.0344(5) Uani 1 1 d . . . . .
C01A C 0.4423(2) 0.6810(3) 0.72623(17) 0.0542(8) Uani 1 1 d . . . . .
H01P H 0.434047 0.745959 0.744368 0.065 Uiso 1 1 calc R U . . .
H01Q H 0.478436 0.655635 0.768060 0.065 Uiso 1 1 calc R U . . .
F15 F 0.7368(7) 0.7811(3) -0.0586(4) 0.131(2) Uani 0.780(13) 1 d . . P B 2
C01C C 0.6902(2) 0.9705(2) 0.15678(17) 0.0475(7) Uani 1 1 d . . . . .
C01D C 0.6994(2) 0.8726(2) 0.04477(17) 0.0481(7) Uani 1 1 d D . . . .
C01E C 0.8688(2) 0.3857(2) 0.15543(16) 0.0422(6) Uani 1 1 d . . . . .
H01E H 0.861805 0.322806 0.130206 0.051 Uiso 1 1 calc R U . . .
C01F C 0.9274(2) 0.64656(19) 0.41447(15) 0.0390(6) Uani 1 1 d . . . . .
H01F H 0.866743 0.598192 0.402259 0.047 Uiso 1 1 calc R U . . .
C01G C 0.9399(2) 0.4185(2) 0.21803(17) 0.0463(7) Uani 1 1 d . . . . .
H01G H 0.980670 0.377424 0.235648 0.056 Uiso 1 1 calc R U . . .
C01H C 0.7100(3) 0.9648(2) 0.08197(18) 0.0540(8) Uani 1 1 d . . . . .
H01H H 0.730203 1.022555 0.057014 0.065 Uiso 1 1 calc R U . . .
C01I C 0.9941(2) 0.8303(2) 0.09757(17) 0.0511(7) Uani 1 1 d D . . . .
C01J C 0.7699(2) 0.4763(3) -0.00636(16) 0.0512(8) Uani 1 1 d . . . . .
H01A H 0.719886 0.461619 -0.050899 0.077 Uiso 1 1 calc R U . . .
H01B H 0.829429 0.456998 -0.018542 0.077 Uiso 1 1 calc R U . . .
H01C H 0.786505 0.546820 0.008968 0.077 Uiso 1 1 calc R U . . .
F24 F 0.2674(17) 0.791(3) 0.1353(11) 0.088(8) Uani 0.119(7) 1 d . . P A 2
F21 F 0.9741(19) 1.1126(14) 0.1776(9) 0.112(4) Uani 0.44(3) 1 d . . P C 2
C01M C 0.6941(2) 0.6432(2) 0.72941(17) 0.0480(7) Uani 1 1 d . . . . .
H01R H 0.633028 0.591291 0.731208 0.058 Uiso 1 1 calc R U . . .
H01S H 0.717937 0.633513 0.680065 0.058 Uiso 1 1 calc R U . . .
C01N C 0.6709(2) 0.7443(2) 0.73685(16) 0.0446(7) Uani 1 1 d . . . . .
H01T H 0.639986 0.749578 0.783668 0.054 Uiso 1 1 calc R U . . .
H01U H 0.734136 0.795242 0.742863 0.054 Uiso 1 1 calc R U . . .
C01O C 1.0043(2) 0.9275(3) 0.12443(19) 0.0590(9) Uani 1 1 d . . . . .
H01O H 1.025709 0.979131 0.093596 0.071 Uiso 1 1 calc R U . . .
C01P C 0.9829(2) 0.9481(2) 0.19698(18) 0.0532(7) Uani 1 1 d D . . . .
C01Q C 1.2074(2) 0.8535(2) 0.47353(19) 0.0521(8) Uani 1 1 d . . . . .
C01R C 0.5896(2) 0.8708(2) 0.69119(16) 0.0429(6) Uani 1 1 d . . . . .
H01V H 0.564842 0.871506 0.740954 0.052 Uiso 1 1 calc R U . . .
H01W H 0.655517 0.917509 0.696731 0.052 Uiso 1 1 calc R U . . .
C01S C 0.5200(3) 0.9082(2) 0.63513(18) 0.0542(8) Uani 1 1 d . . . . .
H01X H 0.451383 0.868424 0.634718 0.065 Uiso 1 1 calc R U . . .
H01Y H 0.538921 0.900920 0.583750 0.065 Uiso 1 1 calc R U . . .
C01T C 0.7794(3) 0.8310(3) 0.51567(19) 0.0593(8) Uani 1 1 d . . . . .
H01Z H 0.733405 0.861106 0.484875 0.071 Uiso 1 1 calc R U . . .
H H 0.770930 0.763072 0.493395 0.071 Uiso 1 1 calc R U . . .
C01U C 0.7733(2) 0.6345(2) 0.79320(19) 0.0560(8) Uani 1 1 d . . . . .
H01 H 0.835043 0.684967 0.789952 0.067 Uiso 1 1 calc R U . . .
HA H 0.750563 0.647503 0.842418 0.067 Uiso 1 1 calc R U . . .
C01V C 0.5245(3) 1.0165(2) 0.6565(2) 0.0551(8) Uani 1 1 d . . . . .
H1 H 0.508592 1.023374 0.708867 0.066 Uiso 1 1 calc R U . . .
HB H 0.593046 1.055740 0.655560 0.066 Uiso 1 1 calc R U . . .
F25 F 0.1816(12) 0.7371(15) 0.2160(17) 0.079(6) Uani 0.119(7) 1 d . . P A 2
C0 C 0.9302(16) 0.6053(18) 0.5528(9) 0.067(2) Uani 0.471(9) 1 d D . P D 2
C01Y C 0.7003(3) 0.3074(2) 0.0344(2) 0.0579(8) Uani 1 1 d . . . . .
H01D H 0.675519 0.270169 0.075864 0.087 Uiso 1 1 calc R U . . .
H01I H 0.758976 0.287958 0.020264 0.087 Uiso 1 1 calc R U . . .
H01J H 0.648845 0.293784 -0.009183 0.087 Uiso 1 1 calc R U . . .
F0 F 0.8181(5) 0.5924(8) 0.5372(5) 0.090(2) Uani 0.471(9) 1 d . . P D 2
C020 C 0.7954(3) 0.5336(3) 0.7898(2) 0.0610(9) Uani 1 1 d . . . . .
H02A H 0.820901 0.521524 0.742157 0.091 Uiso 1 1 calc R U . . .
H02B H 0.734478 0.483229 0.792792 0.091 Uiso 1 1 calc R U . . .
H02C H 0.844886 0.531092 0.832175 0.091 Uiso 1 1 calc R U . . .
F22 F 1.000(2) 1.0668(8) 0.2975(5) 0.111(5) Uani 0.44(3) 1 d . . P C 2
F4 F 0.8823(6) 0.5058(5) 0.5171(4) 0.089(2) Uani 0.471(9) 1 d . . P D 2
F16 F 0.7689(7) 0.9417(4) -0.0616(3) 0.130(3) Uani 0.780(13) 1 d . . P B 2
C024 C 0.8864(3) 0.8896(3) 0.5126(3) 0.0797(12) Uani 1 1 d . . . . .
H02D H 0.899164 0.892520 0.459843 0.119 Uiso 1 1 calc R U . . .
H02E H 0.932458 0.857271 0.539819 0.119 Uiso 1 1 calc R U . . .
H02F H 0.895806 0.956298 0.536081 0.119 Uiso 1 1 calc R U . . .
C025 C 0.3840(3) 0.6169(3) 0.41415(19) 0.0620(9) Uani 1 1 d . . . . .
C3 C 1.015(3) 0.802(3) 0.0193(11) 0.072(3) Uani 0.354(12) 1 d D . P E 2
B027 B 0.9131(2) 0.6846(2) 0.27086(17) 0.0367(7) Uani 1 1 d . . . . .
C6 C 0.288(3) 0.822(2) 0.212(2) 0.046(3) Uani 0.119(7) 1 d D . P A 2
C029 C 0.2706(3) 0.6504(3) 0.6503(2) 0.0782(11) Uani 1 1 d . . . . .
H02G H 0.297794 0.661437 0.602409 0.117 Uiso 1 1 calc R U . . .
H02H H 0.263265 0.712594 0.673444 0.117 Uiso 1 1 calc R U . . .
H02I H 0.205743 0.603360 0.640857 0.117 Uiso 1 1 calc R U . . .
F9 F 1.0864(13) 0.7621(19) 0.0183(6) 0.148(7) Uani 0.354(12) 1 d . . P E 2
F10 F 0.9592(11) 0.8274(19) -0.0338(6) 0.120(4) Uani 0.354(12) 1 d . . P E 2
C02C C 0.6944(4) 1.0689(2) 0.1976(2) 0.0729(11) Uani 1 1 d . . . . .
C02D C 0.3397(3) 0.6099(3) 0.7028(2) 0.0666(10) Uani 1 1 d . . . . .
H02J H 0.348891 0.548693 0.677860 0.080 Uiso 1 1 calc R U . . .
H02K H 0.308385 0.592823 0.748864 0.080 Uiso 1 1 calc R U . . .
F17 F 0.6288(4) 0.8394(7) -0.0831(2) 0.141(2) Uani 0.780(13) 1 d . . P B 2
C02F C 0.4541(3) 1.0585(3) 0.6046(2) 0.0729(10) Uani 1 1 d . . . . .
H02L H 0.469389 1.052250 0.552633 0.109 Uiso 1 1 calc R U . . .
H02M H 0.462035 1.127882 0.620789 0.109 Uiso 1 1 calc R U . . .
H02N H 0.385736 1.022245 0.607098 0.109 Uiso 1 1 calc R U . . .
F20 F 1.0895(11) 1.1062(9) 0.2115(13) 0.126(4) Uani 0.44(3) 1 d . . P C 2
F11 F 0.9399(9) 0.7379(13) -0.0221(7) 0.118(4) Uani 0.354(12) 1 d . . P E 2
C1 C 1.002(3) 1.0542(10) 0.2256(17) 0.077(3) Uani 0.44(3) 1 d D . P C 2
C1B C 0.7145(18) 0.8654(14) -0.0375(5) 0.0840(17) Uani 0.780(13) 1 d D . P B 2
F5 F 0.9935(5) 0.5858(8) 0.6002(5) 0.132(5) Uani 0.471(9) 1 d . . P D 2
C2 C 0.9184(12) 0.5990(13) 0.5445(8) 0.059(2) Uani 0.529(9) 1 d D . P D 1
F6 F 0.8566(9) 0.6298(7) 0.5709(6) 0.106(2) Uani 0.529(9) 1 d . . P D 1
F7 F 0.9349(9) 0.5214(7) 0.5593(6) 0.134(4) Uani 0.529(9) 1 d . . P D 1
F8 F 0.9396(6) 0.6579(5) 0.6173(3) 0.108(3) Uani 0.529(9) 1 d . . P D 1
C4 C 1.0205(17) 0.8075(15) 0.0202(7) 0.0774(18) Uani 0.646(12) 1 d D . P E 1
F12 F 1.1154(4) 0.8405(6) 0.0141(4) 0.134(3) Uani 0.646(12) 1 d . . P E 1
F13 F 1.0183(11) 0.8794(6) -0.0236(4) 0.138(3) Uani 0.646(12) 1 d . . P E 1
F14 F 1.0020(11) 0.7166(5) -0.0015(5) 0.163(5) Uani 0.646(12) 1 d . . P E 1
F18 F 0.7804(19) 0.817(2) -0.0519(15) 0.116(6) Uani 0.220(13) 1 d . . P B 1
F19 F 0.8164(14) 0.9183(17) -0.0375(10) 0.099(5) Uani 0.220(13) 1 d . . P B 1
F1A F 0.668(2) 0.918(2) -0.0776(9) 0.122(9) Uani 0.220(13) 1 d . . P B 1
C1A C 0.718(5) 0.862(6) -0.0372(16) 0.075(4) Uani 0.220(13) 1 d D . P B 1
F1B F 1.0870(9) 1.0967(10) 0.2539(13) 0.147(5) Uani 0.56(3) 1 d . . P C 1
F1C F 0.9383(10) 1.0994(12) 0.1868(10) 0.103(3) Uani 0.56(3) 1 d . . P C 1
F1D F 0.9398(17) 1.0642(8) 0.2851(9) 0.123(4) Uani 0.56(3) 1 d . . P C 1
C5 C 0.994(2) 1.0532(9) 0.2285(17) 0.078(2) Uani 0.56(3) 1 d D . P C 1
F1E F 0.2321(4) 0.8435(4) 0.2415(3) 0.133(2) Uani 0.881(7) 1 d . . P A 1
F1F F 0.3135(3) 0.8639(4) 0.1536(3) 0.134(2) Uani 0.881(7) 1 d . . P A 1
F1G F 0.2047(4) 0.7317(3) 0.1546(3) 0.140(2) Uani 0.881(7) 1 d . . P A 1
C7 C 0.2731(4) 0.7947(4) 0.1970(3) 0.0656(10) Uani 0.881(7) 1 d D . P A 1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
B013 I001 B027 117.71(9) . . ?
C00A O002 C00H 113.70(17) . . ?
C014 N005 C00N 106.51(19) . . ?
C014 N005 C01R 110.7(2) . . ?
C01N N005 C00N 111.1(2) . . ?
C01N N005 C014 111.3(2) . . ?
C01N N005 C01R 106.8(2) . . ?
C01R N005 C00N 110.5(2) . . ?
C00A C006 C00C 114.3(2) . . ?
C00A C006 B013 125.8(2) . . ?
C00C C006 B013 119.9(2) . . ?
C00L C009 C00R 116.0(2) . . ?
C00L C009 B013 122.7(2) . . ?
C00R C009 B013 121.0(2) . . ?
O002 C00A C006 116.6(2) . . ?
C00E C00A O002 118.5(2) . . ?
C00E C00A C006 124.9(2) . . ?
C006 C00C H00C 118.7 . . ?
C00Q C00C C006 122.6(2) . . ?
C00Q C00C H00C 118.7 . . ?
C00J C00D H00D 119.3 . . ?
C019 C00D H00D 119.3 . . ?
C019 C00D C00J 121.4(2) . . ?
C00A C00E C00Y 117.9(2) . . ?
C00P C00E C00A 117.7(2) . . ?
C00P C00E C00Y 124.4(2) . . ?
C00M C00G B027 120.1(2) . . ?
C00U C00G C00M 117.3(2) . . ?
C00U C00G B027 122.5(2) . . ?
C00K C00H O002 119.1(2) . . ?
C00K C00H C00V 124.5(2) . . ?
C00V C00H O002 116.4(2) . . ?
C010 C00I C025 118.9(3) . . ?
C017 C00I C010 120.6(3) . . ?
C017 C00I C025 120.4(3) . . ?
C00D C00J C01Q 120.8(3) . . ?
C015 C00J C00D 121.1(2) . . ?
C015 C00J C01Q 118.1(2) . . ?
C00H C00K C00Y 117.5(2) . . ?
C00H C00K C01E 117.8(2) . . ?
C01E C00K C00Y 124.7(2) . . ?
C009 C00L H00L 119.1 . . ?
C009 C00L C01D 121.8(2) . . ?
C01D C00L H00L 119.1 . . ?
C00G C00M H00M 119.3 . . ?
C00G C00M C01I 121.3(3) . . ?
C01I C00M H00M 119.3 . . ?
N005 C00N H00A 108.2 . . ?
N005 C00N H00B 108.2 . . ?
H00A C00N H00B 107.4 . . ?
C012 C00N N005 116.4(2) . . ?
C012 C00N H00A 108.2 . . ?
C012 C00N H00B 108.2 . . ?
C00S C00O C010 116.0(2) . . ?
C00S C00O B013 119.4(2) . . ?
C010 C00O B013 124.3(2) . . ?
C00E C00P H00P 119.9 . . ?
C00Q C00P C00E 120.2(2) . . ?
C00Q C00P H00P 119.9 . . ?
C00C C00Q H00Q 119.8 . . ?
C00P C00Q C00C 120.3(2) . . ?
C00P C00Q H00Q 119.8 . . ?
C009 C00R H00R 118.7 . . ?
C01C C00R C009 122.6(2) . . ?
C01C C00R H00R 118.7 . . ?
C00O C00S H00S 119.1 . . ?
C00W C00S C00O 121.9(3) . . ?
C00W C00S H00S 119.1 . . ?
C00G C00U H00U 119.3 . . ?
C01P C00U C00G 121.3(3) . . ?
C01P C00U H00U 119.3 . . ?
C00H C00V C016 114.9(2) . . ?
C00H C00V B027 124.2(2) . . ?
C016 C00V B027 120.8(2) . . ?
C00S C00W C6 119.7(18) . . ?
C00S C00W C7 119.4(4) . . ?
C017 C00W C00S 120.6(3) . . ?
C017 C00W C6 117.9(17) . . ?
C017 C00W C7 119.9(3) . . ?
C00E C00Y C00K 105.7(2) . . ?
C00E C00Y C01J 109.3(2) . . ?
C00K C00Y C01J 107.9(2) . . ?
C01Y C00Y C00E 112.1(2) . . ?
C01Y C00Y C00K 112.9(2) . . ?
C01Y C00Y C01J 108.9(2) . . ?
C00I C010 C00O 122.2(3) . . ?
C00I C010 H010 118.9 . . ?
C00O C010 H010 118.9 . . ?
C015 C011 C0 115.9(8) . . ?
C015 C011 C2 123.7(7) . . ?
C01F C011 C015 120.9(3) . . ?
C01F C011 C0 123.2(8) . . ?
C01F C011 C2 115.4(7) . . ?
C00N C012 H01K 109.7 . . ?
C00N C012 H01L 109.7 . . ?
C00N C012 C01T 110.0(3) . . ?
H01K C012 H01L 108.2 . . ?
C01T C012 H01K 109.7 . . ?
C01T C012 H01L 109.7 . . ?
C006 B013 I001 107.83(15) . . ?
C006 B013 C00O 111.7(2) . . ?
C009 B013 I001 102.04(15) . . ?
C009 B013 C006 118.2(2) . . ?
C009 B013 C00O 112.9(2) . . ?
C00O B013 I001 102.31(15) . . ?
N005 C014 H01M 108.1 . . ?
N005 C014 H01N 108.1 . . ?
H01M C014 H01N 107.3 . . ?
C01A C014 N005 116.6(2) . . ?
C01A C014 H01M 108.1 . . ?
C01A C014 H01N 108.1 . . ?
C00J C015 C011 118.3(2) . . ?
C00J C015 H015 120.8 . . ?
C011 C015 H015 120.8 . . ?
C00V C016 H016 118.9 . . ?
C01G C016 C00V 122.2(3) . . ?
C01G C016 H016 118.9 . . ?
C00I C017 H017 120.7 . . ?
C00W C017 C00I 118.7(3) . . ?
C00W C017 H017 120.7 . . ?
C00D C019 C01F 116.4(2) . . ?
C00D C019 B027 122.3(2) . . ?
C01F C019 B027 121.2(2) . . ?
C014 C01A H01P 109.6 . . ?
C014 C01A H01Q 109.6 . . ?
C014 C01A C02D 110.3(3) . . ?
H01P C01A H01Q 108.1 . . ?
C02D C01A H01P 109.6 . . ?
C02D C01A H01Q 109.6 . . ?
C00R C01C C01H 120.2(3) . . ?
C00R C01C C02C 119.4(3) . . ?
C01H C01C C02C 120.2(3) . . ?
C00L C01D C1B 120.1(8) . . ?
C00L C01D C1A 118(3) . . ?
C01H C01D C00L 120.7(3) . . ?
C01H C01D C1B 119.0(8) . . ?
C01H C01D C1A 121(3) . . ?
C00K C01E H01E 119.9 . . ?
C01G C01E C00K 120.2(3) . . ?
C01G C01E H01E 119.9 . . ?
C011 C01F C019 121.8(2) . . ?
C011 C01F H01F 119.1 . . ?
C019 C01F H01F 119.1 . . ?
C016 C01G H01G 119.8 . . ?
C01E C01G C016 120.3(2) . . ?
C01E C01G H01G 119.8 . . ?
C01C C01H H01H 120.7 . . ?
C01D C01H C01C 118.6(3) . . ?
C01D C01H H01H 120.7 . . ?
C00M C01I C3 117.3(18) . . ?
C00M C01I C4 120.0(9) . . ?
C01O C01I C00M 120.2(3) . . ?
C01O C01I C3 122.5(18) . . ?
C01O C01I C4 119.7(9) . . ?
C00Y C01J H01A 109.5 . . ?
C00Y C01J H01B 109.5 . . ?
C00Y C01J H01C 109.5 . . ?
H01A C01J H01B 109.5 . . ?
H01A C01J H01C 109.5 . . ?
H01B C01J H01C 109.5 . . ?
H01R C01M H01S 108.0 . . ?
C01N C01M H01R 109.5 . . ?
C01N C01M H01S 109.5 . . ?
C01U C01M H01R 109.5 . . ?
C01U C01M H01S 109.5 . . ?
C01U C01M C01N 110.9(3) . . ?
N005 C01N C01M 116.1(2) . . ?
N005 C01N H01T 108.3 . . ?
N005 C01N H01U 108.3 . . ?
C01M C01N H01T 108.3 . . ?
C01M C01N H01U 108.3 . . ?
H01T C01N H01U 107.4 . . ?
C01I C01O H01O 120.3 . . ?
C01I C01O C01P 119.3(3) . . ?
C01P C01O H01O 120.3 . . ?
C00U C01P C1 121.9(11) . . ?
C00U C01P C5 118.6(11) . . ?
C01O C01P C00U 120.5(3) . . ?
C01O C01P C1 117.4(11) . . ?
C01O C01P C5 120.9(11) . . ?
F004 C01Q C00J 113.7(3) . . ?
F008 C01Q F004 104.6(3) . . ?
F008 C01Q C00J 112.9(3) . . ?
F00B C01Q F004 105.3(3) . . ?
F00B C01Q F008 106.0(3) . . ?
F00B C01Q C00J 113.4(3) . . ?
N005 C01R H01V 108.2 . . ?
N005 C01R H01W 108.2 . . ?
H01V C01R H01W 107.4 . . ?
C01S C01R N005 116.4(2) . . ?
C01S C01R H01V 108.2 . . ?
C01S C01R H01W 108.2 . . ?
C01R C01S H01X 109.5 . . ?
C01R C01S H01Y 109.5 . . ?
C01R C01S C01V 110.7(3) . . ?
H01X C01S H01Y 108.1 . . ?
C01V C01S H01X 109.5 . . ?
C01V C01S H01Y 109.5 . . ?
C012 C01T H01Z 109.1 . . ?
C012 C01T H 109.1 . . ?
C012 C01T C024 112.3(3) . . ?
H01Z C01T H 107.9 . . ?
C024 C01T H01Z 109.1 . . ?
C024 C01T H 109.1 . . ?
C01M C01U H01 109.1 . . ?
C01M C01U HA 109.1 . . ?
H01 C01U HA 107.8 . . ?
C020 C01U C01M 112.5(3) . . ?
C020 C01U H01 109.1 . . ?
C020 C01U HA 109.1 . . ?
C01S C01V H1 108.8 . . ?
C01S C01V HB 108.8 . . ?
H1 C01V HB 107.7 . . ?
C02F C01V C01S 113.9(3) . . ?
C02F C01V H1 108.8 . . ?
C02F C01V HB 108.8 . . ?
C011 C0 F0 106.1(13) . . ?
F4 C0 C011 104.0(12) . . ?
F4 C0 F0 70.0(10) . . ?
F5 C0 C011 113.6(14) . . ?
F5 C0 F0 140.3(10) . . ?
F5 C0 F4 99.9(19) . . ?
C00Y C01Y H01D 109.5 . . ?
C00Y C01Y H01I 109.5 . . ?
C00Y C01Y H01J 109.5 . . ?
H01D C01Y H01I 109.5 . . ?
H01D C01Y H01J 109.5 . . ?
H01I C01Y H01J 109.5 . . ?
C01U C020 H02A 109.5 . . ?
C01U C020 H02B 109.5 . . ?
C01U C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01T C024 H02D 109.5 . . ?
C01T C024 H02E 109.5 . . ?
C01T C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
F007 C025 F00F 108.0(4) . . ?
F007 C025 C00I 112.1(3) . . ?
F007 C025 F00Z 103.6(3) . . ?
F00F C025 C00I 113.7(3) . . ?
F00F C025 F00Z 106.3(3) . . ?
F00Z C025 C00I 112.5(3) . . ?
F9 C3 C01I 114(2) . . ?
F9 C3 F10 131.9(13) . . ?
F9 C3 F11 104(3) . . ?
F10 C3 C01I 114(2) . . ?
F10 C3 F11 57.6(18) . . ?
F11 C3 C01I 114(2) . . ?
C00G B027 I001 101.37(17) . . ?
C00G B027 C019 117.0(2) . . ?
C00V B027 I001 104.08(16) . . ?
C00V B027 C00G 116.8(2) . . ?
C00V B027 C019 116.2(2) . . ?
C019 B027 I001 96.44(16) . . ?
C00W C6 F25 91.4(19) . . ?
F23 C6 C00W 121(3) . . ?
F23 C6 F24 130(2) . . ?
F23 C6 F25 69(2) . . ?
F24 C6 C00W 100(2) . . ?
F24 C6 F25 83(2) . . ?
H02G C029 H02H 109.5 . . ?
H02G C029 H02I 109.5 . . ?
H02H C029 H02I 109.5 . . ?
C02D C029 H02G 109.5 . . ?
C02D C029 H02H 109.5 . . ?
C02D C029 H02I 109.5 . . ?
F2 C02C F1 104.8(3) . . ?
F2 C02C C01C 113.5(3) . . ?
F3 C02C F2 107.6(4) . . ?
F3 C02C F1 105.0(4) . . ?
F3 C02C C01C 113.8(3) . . ?
F1 C02C C01C 111.4(3) . . ?
C01A C02D H02J 108.7 . . ?
C01A C02D H02K 108.7 . . ?
C029 C02D C01A 114.1(3) . . ?
C029 C02D H02J 108.7 . . ?
C029 C02D H02K 108.7 . . ?
H02J C02D H02K 107.6 . . ?
C01V C02F H02L 109.5 . . ?
C01V C02F H02M 109.5 . . ?
C01V C02F H02N 109.5 . . ?
H02L C02F H02M 109.5 . . ?
H02L C02F H02N 109.5 . . ?
H02M C02F H02N 109.5 . . ?
F21 C1 C01P 116(2) . . ?
F21 C1 F20 80(2) . . ?
F22 C1 F21 123(2) . . ?
F22 C1 C01P 113.2(18) . . ?
F22 C1 F20 107(2) . . ?
F20 C1 C01P 112.3(19) . . ?
F15 C1B C01D 112.1(14) . . ?
F16 C1B F15 113.9(14) . . ?
F16 C1B C01D 116.7(10) . . ?
F16 C1B F17 108.0(15) . . ?
F17 C1B F15 91.0(10) . . ?
F17 C1B C01D 112.3(14) . . ?
F6 C2 C011 116.7(13) . . ?
F6 C2 F7 122.2(9) . . ?
F6 C2 F8 58.4(11) . . ?
F7 C2 C011 121.1(13) . . ?
F7 C2 F8 104.1(10) . . ?
F8 C2 C011 107.3(11) . . ?
F12 C4 C01I 113.5(13) . . ?
F12 C4 F13 78.8(12) . . ?
F13 C4 C01I 112.1(14) . . ?
F14 C4 C01I 115.1(12) . . ?
F14 C4 F12 104.0(17) . . ?
F14 C4 F13 126.1(13) . . ?
F18 C1A C01D 117(5) . . ?
F18 C1A F19 63(3) . . ?
F18 C1A F1A 133(2) . . ?
F19 C1A C01D 104(4) . . ?
F1A C1A C01D 109(4) . . ?
F1A C1A F19 100(4) . . ?
F1B C5 C01P 111.3(17) . . ?
F1B C5 F1C 120.6(19) . . ?
F1B C5 F1D 106.9(19) . . ?
F1C C5 C01P 113(2) . . ?
F1C C5 F1D 87.6(19) . . ?
F1D C5 C01P 115.6(15) . . ?
F1E C7 C00W 112.6(4) . . ?
F1E C7 F1F 101.5(5) . . ?
F1F C7 C00W 112.2(4) . . ?
F1G C7 C00W 114.1(4) . . ?
F1G C7 F1E 108.4(5) . . ?
F1G C7 F1F 107.2(6) . . ?
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
I001 B013 2.467(3) . ?
I001 B027 2.668(3) . ?
O002 C00A 1.396(3) . ?
O002 C00H 1.398(3) . ?
F2 C02C 1.318(4) . ?
F004 C01Q 1.327(4) . ?
N005 C00N 1.523(3) . ?
N005 C014 1.520(3) . ?
N005 C01N 1.518(3) . ?
N005 C01R 1.522(3) . ?
C006 C00A 1.397(3) . ?
C006 C00C 1.406(3) . ?
C006 B013 1.606(3) . ?
F007 C025 1.307(4) . ?
F008 C01Q 1.313(4) . ?
C009 C00L 1.393(3) . ?
C009 C00R 1.395(3) . ?
C009 B013 1.603(4) . ?
C00A C00E 1.393(3) . ?
F00B C01Q 1.308(4) . ?
C00C H00C 0.9400 . ?
C00C C00Q 1.384(4) . ?
C00D H00D 0.9400 . ?
C00D C00J 1.395(4) . ?
C00D C019 1.394(4) . ?
C00E C00P 1.387(3) . ?
C00E C00Y 1.526(3) . ?
F00F C025 1.307(4) . ?
C00G C00M 1.396(4) . ?
C00G C00U 1.392(4) . ?
C00G B027 1.600(4) . ?
C00H C00K 1.387(3) . ?
C00H C00V 1.397(3) . ?
C00I C010 1.385(4) . ?
C00I C017 1.380(4) . ?
C00I C025 1.491(4) . ?
C00J C015 1.376(4) . ?
C00J C01Q 1.492(4) . ?
C00K C00Y 1.529(4) . ?
C00K C01E 1.391(4) . ?
C00L H00L 0.9400 . ?
C00L C01D 1.393(4) . ?
C00M H00M 0.9400 . ?
C00M C01I 1.397(4) . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00N C012 1.515(4) . ?
C00O C00S 1.396(4) . ?
C00O C010 1.398(4) . ?
C00O B013 1.620(4) . ?
C00P H00P 0.9400 . ?
C00P C00Q 1.378(4) . ?
C00Q H00Q 0.9400 . ?
C00R H00R 0.9400 . ?
C00R C01C 1.383(4) . ?
C00S H00S 0.9400 . ?
C00S C00W 1.394(4) . ?
F3 C02C 1.302(5) . ?
C00U H00U 0.9400 . ?
C00U C01P 1.392(4) . ?
C00V C016 1.406(4) . ?
C00V B027 1.584(4) . ?
C00W C017 1.378(4) . ?
C00W C6 1.540(18) . ?
C00W C7 1.514(5) . ?
F23 C6 1.32(4) . ?
C00Y C01J 1.551(4) . ?
C00Y C01Y 1.525(4) . ?
F00Z C025 1.325(4) . ?
C010 H010 0.9400 . ?
C011 C015 1.383(4) . ?
C011 C01F 1.381(4) . ?
C011 C0 1.513(11) . ?
C011 C2 1.505(10) . ?
C012 H01K 0.9800 . ?
C012 H01L 0.9800 . ?
C012 C01T 1.517(4) . ?
C014 H01M 0.9800 . ?
C014 H01N 0.9800 . ?
C014 C01A 1.519(4) . ?
C015 H015 0.9400 . ?
C016 H016 0.9400 . ?
C016 C01G 1.383(4) . ?
C017 H017 0.9400 . ?
F1 C02C 1.345(5) . ?
C019 C01F 1.403(4) . ?
C019 B027 1.606(4) . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A C02D 1.528(5) . ?
F15 C1B 1.33(2) . ?
C01C C01H 1.383(4) . ?
C01C C02C 1.499(4) . ?
C01D C01H 1.378(4) . ?
C01D C1B 1.495(7) . ?
C01D C1A 1.504(16) . ?
C01E H01E 0.9400 . ?
C01E C01G 1.379(4) . ?
C01F H01F 0.9400 . ?
C01G H01G 0.9400 . ?
C01H H01H 0.9400 . ?
C01I C01O 1.378(5) . ?
C01I C3 1.494(14) . ?
C01I C4 1.491(9) . ?
C01J H01A 0.9700 . ?
C01J H01B 0.9700 . ?
C01J H01C 0.9700 . ?
F24 C6 1.38(4) . ?
F21 C1 1.30(3) . ?
C01M H01R 0.9800 . ?
C01M H01S 0.9800 . ?
C01M C01N 1.522(4) . ?
C01M C01U 1.521(4) . ?
C01N H01T 0.9800 . ?
C01N H01U 0.9800 . ?
C01O H01O 0.9400 . ?
C01O C01P 1.379(5) . ?
C01P C1 1.487(12) . ?
C01P C5 1.505(11) . ?
C01R H01V 0.9800 . ?
C01R H01W 0.9800 . ?
C01R C01S 1.512(4) . ?
C01S H01X 0.9800 . ?
C01S H01Y 0.9800 . ?
C01S C01V 1.520(4) . ?
C01T H01Z 0.9800 . ?
C01T H 0.9800 . ?
C01T C024 1.524(5) . ?
C01U H01 0.9800 . ?
C01U HA 0.9800 . ?
C01U C020 1.509(5) . ?
C01V H1 0.9800 . ?
C01V HB 0.9800 . ?
C01V C02F 1.512(5) . ?
F25 C6 1.67(4) . ?
C0 F0 1.52(3) . ?
C0 F4 1.46(3) . ?
C0 F5 1.24(2) . ?
C01Y H01D 0.9700 . ?
C01Y H01I 0.9700 . ?
C01Y H01J 0.9700 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 H02C 0.9700 . ?
F22 C1 1.28(3) . ?
F16 C1B 1.274(17) . ?
C024 H02D 0.9700 . ?
C024 H02E 0.9700 . ?
C024 H02F 0.9700 . ?
C3 F9 1.25(4) . ?
C3 F10 1.27(4) . ?
C3 F11 1.32(4) . ?
C029 H02G 0.9700 . ?
C029 H02H 0.9700 . ?
C029 H02I 0.9700 . ?
C029 C02D 1.495(5) . ?
C02D H02J 0.9800 . ?
C02D H02K 0.9800 . ?
F17 C1B 1.32(2) . ?
C02F H02L 0.9700 . ?
C02F H02M 0.9700 . ?
C02F H02N 0.9700 . ?
F20 C1 1.31(3) . ?
C2 F6 1.17(2) . ?
C2 F7 1.20(2) . ?
C2 F8 1.450(18) . ?
C4 F12 1.31(2) . ?
C4 F13 1.31(2) . ?
C4 F14 1.26(2) . ?
F18 C1A 1.23(8) . ?
F19 C1A 1.41(7) . ?
F1A C1A 1.34(8) . ?
F1B C5 1.31(3) . ?
F1C C5 1.31(3) . ?
F1D C5 1.34(2) . ?
F1E C7 1.276(6) . ?
F1F C7 1.325(7) . ?
F1G C7 1.268(6) . ?
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
O002 C00A C00E C00P 177.7(2) . . . . ?
O002 C00A C00E C00Y -1.8(3) . . . . ?
O002 C00H C00K C00Y 3.7(3) . . . . ?
O002 C00H C00K C01E -177.1(2) . . . . ?
O002 C00H C00V C016 177.2(2) . . . . ?
O002 C00H C00V B027 -7.6(3) . . . . ?
N005 C00N C012 C01T -169.7(2) . . . . ?
N005 C014 C01A C02D 174.7(3) . . . . ?
N005 C01R C01S C01V -172.4(2) . . . . ?
C006 C00A C00E C00P 0.0(4) . . . . ?
C006 C00A C00E C00Y -179.5(2) . . . . ?
C006 C00C C00Q C00P 0.4(4) . . . . ?
C009 C00L C01D C01H -0.4(5) . . . . ?
C009 C00L C01D C1B -175.8(12) . . . . ?
C009 C00L C01D C1A -178(3) . . . . ?
C009 C00R C01C C01H 0.0(5) . . . . ?
C009 C00R C01C C02C 175.5(3) . . . . ?
C00A O002 C00H C00K 39.3(3) . . . . ?
C00A O002 C00H C00V -140.0(2) . . . . ?
C00A C006 C00C C00Q 0.3(3) . . . . ?
C00A C006 B013 I001 -49.0(3) . . . . ?
C00A C006 B013 C009 65.9(3) . . . . ?
C00A C006 B013 C00O -160.6(2) . . . . ?
C00A C00E C00P C00Q 0.8(4) . . . . ?
C00A C00E C00Y C00K 40.3(3) . . . . ?
C00A C00E C00Y C01J -75.6(3) . . . . ?
C00A C00E C00Y C01Y 163.6(2) . . . . ?
C00C C006 C00A O002 -178.30(19) . . . . ?
C00C C006 C00A C00E -0.5(3) . . . . ?
C00C C006 B013 I001 133.08(19) . . . . ?
C00C C006 B013 C009 -112.0(3) . . . . ?
C00C C006 B013 C00O 21.4(3) . . . . ?
C00D C00J C015 C011 1.6(4) . . . . ?
C00D C00J C01Q F004 14.7(4) . . . . ?
C00D C00J C01Q F008 133.7(3) . . . . ?
C00D C00J C01Q F00B -105.6(3) . . . . ?
C00D C019 C01F C011 2.3(4) . . . . ?
C00D C019 B027 I001 -130.3(2) . . . . ?
C00D C019 B027 C00G -24.1(4) . . . . ?
C00D C019 B027 C00V 120.5(3) . . . . ?
C00E C00P C00Q C00C -1.0(4) . . . . ?
C00G C00M C01I C01O 0.5(4) . . . . ?
C00G C00M C01I C3 -179.3(15) . . . . ?
C00G C00M C01I C4 177.8(11) . . . . ?
C00G C00U C01P C01O 0.4(5) . . . . ?
C00G C00U C01P C1 -174.8(18) . . . . ?
C00G C00U C01P C5 -179.1(13) . . . . ?
C00H O002 C00A C006 137.7(2) . . . . ?
C00H O002 C00A C00E -40.2(3) . . . . ?
C00H C00K C00Y C00E -41.2(3) . . . . ?
C00H C00K C00Y C01J 75.6(3) . . . . ?
C00H C00K C00Y C01Y -164.0(2) . . . . ?
C00H C00K C01E C01G -0.6(4) . . . . ?
C00H C00V C016 C01G 0.6(4) . . . . ?
C00H C00V B027 I001 54.3(3) . . . . ?
C00H C00V B027 C00G -56.4(3) . . . . ?
C00H C00V B027 C019 158.9(2) . . . . ?
C00J C00D C019 C01F -0.1(4) . . . . ?
C00J C00D C019 B027 -177.1(2) . . . . ?
C00K C00H C00V C016 -2.0(4) . . . . ?
C00K C00H C00V B027 173.2(2) . . . . ?
C00K C01E C01G C016 -0.7(4) . . . . ?
C00L C009 C00R C01C 0.4(4) . . . . ?
C00L C009 B013 I001 119.0(2) . . . . ?
C00L C009 B013 C006 1.0(3) . . . . ?
C00L C009 B013 C00O -131.9(2) . . . . ?
C00L C01D C01H C01C 0.7(5) . . . . ?
C00L C01D C1B F15 -27(2) . . . . ?
C00L C01D C1B F16 -160.4(14) . . . . ?
C00L C01D C1B F17 74.2(18) . . . . ?
C00L C01D C1A F18 -58(6) . . . . ?
C00L C01D C1A F19 -125(3) . . . . ?
C00L C01D C1A F1A 130(4) . . . . ?
C00M C00G C00U C01P -0.5(4) . . . . ?
C00M C00G B027 I001 -123.5(2) . . . . ?
C00M C00G B027 C00V -11.2(4) . . . . ?
C00M C00G B027 C019 133.1(3) . . . . ?
C00M C01I C01O C01P -0.6(5) . . . . ?
C00M C01I C3 F9 -64(3) . . . . ?
C00M C01I C3 F10 119(3) . . . . ?
C00M C01I C3 F11 55(3) . . . . ?
C00M C01I C4 F12 -112.2(14) . . . . ?
C00M C01I C4 F13 160.7(12) . . . . ?
C00M C01I C4 F14 7(2) . . . . ?
C00N N005 C014 C01A 179.6(2) . . . . ?
C00N N005 C01N C01M -59.8(3) . . . . ?
C00N N005 C01R C01S 61.8(3) . . . . ?
C00N C012 C01T C024 -176.5(3) . . . . ?
C00O C00S C00W C017 1.5(4) . . . . ?
C00O C00S C00W C6 166.1(13) . . . . ?
C00O C00S C00W C7 -174.7(3) . . . . ?
C00P C00E C00Y C00K -139.2(2) . . . . ?
C00P C00E C00Y C01J 104.9(3) . . . . ?
C00P C00E C00Y C01Y -15.9(4) . . . . ?
C00R C009 C00L C01D -0.2(4) . . . . ?
C00R C009 B013 I001 -66.3(2) . . . . ?
C00R C009 B013 C006 175.7(2) . . . . ?
C00R C009 B013 C00O 42.7(3) . . . . ?
C00R C01C C01H C01D -0.6(5) . . . . ?
C00R C01C C02C F2 159.0(3) . . . . ?
C00R C01C C02C F3 35.5(5) . . . . ?
C00R C01C C02C F1 -83.0(4) . . . . ?
C00S C00O C010 C00I -2.0(4) . . . . ?
C00S C00O B013 I001 147.8(2) . . . . ?
C00S C00O B013 C006 -97.1(3) . . . . ?
C00S C00O B013 C009 38.9(3) . . . . ?
C00S C00W C017 C00I -1.3(4) . . . . ?
C00S C00W C6 F23 -152(2) . . . . ?
C00S C00W C6 F24 58(3) . . . . ?
C00S C00W C6 F25 141.2(15) . . . . ?
C00S C00W C7 F1E -141.9(5) . . . . ?
C00S C00W C7 F1F -28.2(7) . . . . ?
C00S C00W C7 F1G 94.0(6) . . . . ?
C00U C00G C00M C01I 0.0(4) . . . . ?
C00U C00G B027 I001 60.8(3) . . . . ?
C00U C00G B027 C00V 173.1(2) . . . . ?
C00U C00G B027 C019 -42.5(4) . . . . ?
C00U C01P C1 F21 -141.0(19) . . . . ?
C00U C01P C1 F22 9(4) . . . . ?
C00U C01P C1 F20 130.1(19) . . . . ?
C00U C01P C5 F1B 99(2) . . . . ?
C00U C01P C5 F1C -122.0(17) . . . . ?
C00U C01P C5 F1D -23(3) . . . . ?
C00V C00H C00K C00Y -177.1(2) . . . . ?
C00V C00H C00K C01E 2.0(4) . . . . ?
C00V C016 C01G C01E 0.7(4) . . . . ?
C00Y C00E C00P C00Q -179.8(2) . . . . ?
C00Y C00K C01E C01G 178.5(3) . . . . ?
C010 C00I C017 C00W -0.5(4) . . . . ?
C010 C00I C025 F007 83.7(4) . . . . ?
C010 C00I C025 F00F -39.1(4) . . . . ?
C010 C00I C025 F00Z -160.0(3) . . . . ?
C010 C00O C00S C00W 0.2(4) . . . . ?
C010 C00O B013 I001 -38.9(3) . . . . ?
C010 C00O B013 C006 76.1(3) . . . . ?
C010 C00O B013 C009 -147.8(2) . . . . ?
B013 C006 C00A O002 3.6(3) . . . . ?
B013 C006 C00A C00E -178.6(2) . . . . ?
B013 C006 C00C C00Q 178.5(2) . . . . ?
B013 C009 C00L C01D 174.7(3) . . . . ?
B013 C009 C00R C01C -174.6(3) . . . . ?
B013 C00O C00S C00W 174.0(2) . . . . ?
B013 C00O C010 C00I -175.5(2) . . . . ?
C014 N005 C00N C012 -175.8(2) . . . . ?
C014 N005 C01N C01M 58.7(3) . . . . ?
C014 N005 C01R C01S -56.0(3) . . . . ?
C014 C01A C02D C029 -70.6(4) . . . . ?
C015 C00J C01Q F004 -164.6(3) . . . . ?
C015 C00J C01Q F008 -45.6(4) . . . . ?
C015 C00J C01Q F00B 75.1(4) . . . . ?
C015 C011 C01F C019 -2.6(4) . . . . ?
C015 C011 C0 F0 143.9(11) . . . . ?
C015 C011 C0 F4 -143.3(10) . . . . ?
C015 C011 C0 F5 -36(3) . . . . ?
C015 C011 C2 F6 95.5(16) . . . . ?
C015 C011 C2 F7 -86.4(18) . . . . ?
C015 C011 C2 F8 32.7(15) . . . . ?
C016 C00V B027 I001 -130.7(2) . . . . ?
C016 C00V B027 C00G 118.6(3) . . . . ?
C016 C00V B027 C019 -26.1(3) . . . . ?
C017 C00I C010 C00O 2.2(4) . . . . ?
C017 C00I C025 F007 -94.6(4) . . . . ?
C017 C00I C025 F00F 142.6(3) . . . . ?
C017 C00I C025 F00Z 21.7(4) . . . . ?
C017 C00W C6 F23 13(3) . . . . ?
C017 C00W C6 F24 -136(2) . . . . ?
C017 C00W C6 F25 -53.7(19) . . . . ?
C017 C00W C7 F1E 41.9(7) . . . . ?
C017 C00W C7 F1F 155.7(5) . . . . ?
C017 C00W C7 F1G -82.1(6) . . . . ?
C019 C00D C00J C015 -1.9(4) . . . . ?
C019 C00D C00J C01Q 178.8(3) . . . . ?
C01E C00K C00Y C00E 139.8(3) . . . . ?
C01E C00K C00Y C01J -103.4(3) . . . . ?
C01E C00K C00Y C01Y 16.9(4) . . . . ?
C01F C011 C015 C00J 0.5(4) . . . . ?
C01F C011 C0 F0 -35(2) . . . . ?
C01F C011 C0 F4 37(2) . . . . ?
C01F C011 C0 F5 145.0(15) . . . . ?
C01F C011 C2 F6 -83.5(16) . . . . ?
C01F C011 C2 F7 94.6(16) . . . . ?
C01F C011 C2 F8 -146.3(8) . . . . ?
C01F C019 B027 I001 52.8(3) . . . . ?
C01F C019 B027 C00G 159.1(2) . . . . ?
C01F C019 B027 C00V -56.4(3) . . . . ?
C01H C01C C02C F2 -25.5(6) . . . . ?
C01H C01C C02C F3 -149.0(4) . . . . ?
C01H C01C C02C F1 92.5(4) . . . . ?
C01H C01D C1B F15 157.9(10) . . . . ?
C01H C01D C1B F16 24(2) . . . . ?
C01H C01D C1B F17 -101.3(13) . . . . ?
C01H C01D C1A F18 124(5) . . . . ?
C01H C01D C1A F19 57(5) . . . . ?
C01H C01D C1A F1A -48(6) . . . . ?
C01I C01O C01P C00U 0.1(5) . . . . ?
C01I C01O C01P C1 175.5(17) . . . . ?
C01I C01O C01P C5 179.7(14) . . . . ?
C01N N005 C00N C012 -54.5(3) . . . . ?
C01N N005 C014 C01A 58.3(3) . . . . ?
C01N N005 C01R C01S -177.2(3) . . . . ?
C01N C01M C01U C020 177.6(3) . . . . ?
C01O C01I C3 F9 116(3) . . . . ?
C01O C01I C3 F10 -61(3) . . . . ?
C01O C01I C3 F11 -125(3) . . . . ?
C01O C01I C4 F12 65(2) . . . . ?
C01O C01I C4 F13 -22(2) . . . . ?
C01O C01I C4 F14 -175.2(15) . . . . ?
C01O C01P C1 F21 44(3) . . . . ?
C01O C01P C1 F22 -167(2) . . . . ?
C01O C01P C1 F20 -45(3) . . . . ?
C01O C01P C5 F1B -81(3) . . . . ?
C01O C01P C5 F1C 58(2) . . . . ?
C01O C01P C5 F1D 157.2(19) . . . . ?
C01Q C00J C015 C011 -179.0(3) . . . . ?
C01R N005 C00N C012 63.9(3) . . . . ?
C01R N005 C014 C01A -60.2(3) . . . . ?
C01R N005 C01N C01M 179.6(2) . . . . ?
C01R C01S C01V C02F -178.0(3) . . . . ?
C01U C01M C01N N005 172.5(2) . . . . ?
C0 C011 C015 C00J -178.8(13) . . . . ?
C0 C011 C01F C019 176.8(14) . . . . ?
C025 C00I C010 C00O -176.1(3) . . . . ?
C025 C00I C017 C00W 177.7(3) . . . . ?
C3 C01I C01O C01P 179.2(16) . . . . ?
B027 C00G C00M C01I -175.9(2) . . . . ?
B027 C00G C00U C01P 175.3(3) . . . . ?
B027 C00V C016 C01G -174.8(3) . . . . ?
B027 C019 C01F C011 179.3(3) . . . . ?
C6 C00W C017 C00I -166.2(13) . . . . ?
C02C C01C C01H C01D -176.0(3) . . . . ?
C1B C01D C01H C01C 176.2(11) . . . . ?
C2 C011 C015 C00J -178.4(9) . . . . ?
C2 C011 C01F C019 176.5(9) . . . . ?
C4 C01I C01O C01P -177.9(12) . . . . ?
C1A C01D C01H C01C 179(3) . . . . ?
C7 C00W C017 C00I 174.8(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 1.000 39.0 1.0 ?
2 0.222 0.064 0.641 9.6 0.0 ?
3 0.378 0.430 0.555 20.6 0.4 ?
4 0.500 0.000 0.000 69.1 9.5 ?
5 0.622 0.570 0.445 20.6 0.6 ?
6 0.778 0.936 0.359 9.6 0.0 ?
