#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:55:04 +0200 (Tue, 05 May 2026) $
#$Revision: 305775 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/65/1576570.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_1576570
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         'C44 H18 B2 Cl F24, C16 H36 N'
_chemical_formula_sum            'C60 H54 B2 Cl F24 N'
_chemical_formula_weight         1302.11
_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.cc2hzrs1
_audit_creation_date             2023-08-03
_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                114.0050(10)
_cell_angle_beta                 91.9680(10)
_cell_angle_gamma                114.5440(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8297(4)
_cell_length_b                   15.9645(4)
_cell_length_c                   18.5999(6)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.27
_cell_volume                     3308.69(17)
_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      149.99
_diffrn_measured_fraction_theta_full 0.998
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.234
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9417.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.612
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         16465
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0588
_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)+(0.0877P)²+1.9345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13370
_reflns_number_total             16465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc10013e2.cif
_cod_data_source_block           mo_ltt_3_58_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576567--1576573.cif.'
_cod_database_code               1576570
_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   0.984
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01T-C0 \\sim C2-C01T
 with sigma of 0.02
 C3-C01Q \\sim C4-C01Q
 with sigma of 0.02
 C6-C01E \\sim C5-C01E
 with sigma of 0.02
 C7-C01G \\sim C8-C01G
 with sigma of 0.02
 C9-C1 \\sim C11-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C01T, F3, F4, F5, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F0, C01T, F1, F2, C0
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01Q, F9, F10, C4, F11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F6, F7, C01Q, C3, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F12, F13, C5, F14, C01E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01G, F1A, F1B, F1C, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F18, C01G, F19, F20, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, C12, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F0)=Sof(F1)=Sof(F2)=Sof(C0)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(C2)=FVAR(1)
 Sof(F6)=Sof(F7)=Sof(C3)=Sof(F8)=1-FVAR(2)
 Sof(F9)=Sof(F10)=Sof(C4)=Sof(F11)=FVAR(2)
 Sof(F12)=Sof(F13)=Sof(C5)=Sof(F14)=1-FVAR(3)
 Sof(F15)=Sof(F16)=Sof(C6)=Sof(F17)=FVAR(3)
 Sof(F18)=Sof(F19)=Sof(F20)=Sof(C7)=1-FVAR(4)
 Sof(F1A)=Sof(F1B)=Sof(F1C)=Sof(C8)=FVAR(4)
 Sof(H1BC)=Sof(H1BD)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=1-FVAR(5)
 Sof(H1AA)=Sof(H1AB)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C015(H01A,H01C), C017(H01D,H01E), C018(H01F,H01G), C01A(H01H,
 H01J), C01F(H01K,H01M), C01O(H01N,H01O), C01S(H01P,H01Q), C021(H02A,H02B),
 C1(H1BC,H1BD), C1(H1AA,H1AB), C02G(H02I,H02J), C9(H9A,H9B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R), C00U(H00U),
 C00V(H00V), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C016(H016), C019(H019), C01B(H01B), C01I(H01I), C01L(H01L), C01R(H01R)
6.c Idealised Me refined as rotating group:
 C024(H02C,H02D,H02E), C02F(H02F,H02G,H02H), C02I(H02K,H02L,H02M), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C)
;
_smtbx_masks_void_probe_radius   1.0
_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
Cl01 Cl 0.96571(3) 0.45899(3) 0.69808(2) 0.02268(10) Uani 1 1 d . . . . .
F002 F 1.03402(13) 0.20182(11) 0.45762(8) 0.0584(4) Uani 1 1 d . . . . .
F003 F 1.04795(15) 0.96082(10) 1.04503(8) 0.0640(4) Uani 1 1 d . . . . .
F004 F 0.52612(13) 0.16527(12) 0.44302(9) 0.0683(5) Uani 1 1 d . . . . .
F005 F 1.15045(13) 0.15008(12) 0.46510(10) 0.0707(5) Uani 1 1 d . . . . .
F006 F 0.53446(15) 0.16376(12) 0.55566(12) 0.0829(6) Uani 1 1 d . . . . .
F007 F 0.9779(2) 0.81862(12) 1.05118(9) 0.0848(7) Uani 1 1 d . . . . .
F008 F 0.42268(11) 0.20498(11) 0.51506(12) 0.0793(6) Uani 1 1 d . . . . .
F009 F 1.01010(15) 0.10820(11) 0.51543(10) 0.0749(5) Uani 1 1 d . . . . .
F00A F 0.87601(16) 0.86489(14) 1.00308(10) 0.0742(5) Uani 1 1 d . . . . .
N00B N 0.20977(12) -0.06701(11) 0.30158(9) 0.0291(3) Uani 1 1 d . . . . .
C00C C 0.96816(13) 0.42554(12) 0.85343(9) 0.0228(3) Uani 1 1 d . . . . .
C00D C 1.10166(14) 0.33699(13) 0.63093(10) 0.0251(3) Uani 1 1 d . . . . .
H00D H 1.027496 0.315843 0.609160 0.030 Uiso 1 1 calc R U . . .
F00E F 1.1338(2) 0.81611(14) 0.69894(13) 0.1031(8) Uani 1 1 d . . . . .
C00F C 0.92954(13) 0.64260(12) 0.79957(10) 0.0250(3) Uani 1 1 d . . . . .
C00G C 1.06603(13) 0.44481(12) 0.83191(9) 0.0228(3) Uani 1 1 d . . . . .
C00H C 0.93334(14) 0.38590(12) 0.90939(10) 0.0264(3) Uani 1 1 d . . . . .
C00I C 0.86422(13) 0.43287(12) 0.84272(10) 0.0239(3) Uani 1 1 d . . . . .
C00J C 0.80885(13) 0.46488(13) 0.80661(10) 0.0254(3) Uani 1 1 d . . . . .
C00K C 1.15728(13) 0.42391(13) 0.70655(10) 0.0251(3) Uani 1 1 d . . . . .
C00L C 0.82872(14) 0.39286(13) 0.89838(10) 0.0285(3) Uani 1 1 d . . . . .
C00M C 0.68766(14) 0.36947(13) 0.62967(11) 0.0284(3) Uani 1 1 d . . . . .
H00M H 0.688149 0.325301 0.651646 0.034 Uiso 1 1 calc R U . . .
F00N F 1.21528(18) 0.94615(16) 0.81251(13) 0.1119(9) Uani 1 1 d . . . . .
C00O C 1.19956(14) 0.68175(13) 0.88743(10) 0.0285(3) Uani 1 1 d . . . . .
H00O H 1.159762 0.656481 0.921100 0.034 Uiso 1 1 calc R U . . .
C00P C 1.13216(15) 0.42053(14) 0.87307(11) 0.0299(4) Uani 1 1 d . . . . .
H00P H 1.201734 0.431097 0.862105 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.76644(13) 0.47480(13) 0.66889(10) 0.0259(3) Uani 1 1 d . . . . .
C00R C 0.92424(15) 0.69788(14) 0.87855(10) 0.0293(4) Uani 1 1 d . . . . .
H00R H 0.879664 0.660970 0.904220 0.035 Uiso 1 1 calc R U . . .
C00S C 1.18368(13) 0.61243(13) 0.80671(10) 0.0249(3) Uani 1 1 d . . . . .
C00T C 1.15226(15) 0.28025(14) 0.58643(11) 0.0296(4) Uani 1 1 d . . . . .
C00U C 0.76063(16) 0.53578(15) 0.63426(12) 0.0381(4) Uani 1 1 d . . . . .
H00U H 0.811135 0.607869 0.659777 0.046 Uiso 1 1 calc R U . . .
C00V C 0.99695(14) 0.70137(13) 0.76490(11) 0.0290(3) Uani 1 1 d . . . . .
H00V H 1.004066 0.666691 0.711668 0.035 Uiso 1 1 calc R U . . .
C00W C 0.60913(14) 0.32840(14) 0.55957(11) 0.0325(4) Uani 1 1 d . . . . .
F18 F 1.4497(9) 0.3478(8) 0.7146(8) 0.085(2) Uani 0.445(18) 1 d . . P A 2
C00Y C 0.08703(15) -0.13477(14) 0.26275(11) 0.0326(4) Uani 1 1 d . . . . .
H00A H 0.074219 -0.150692 0.204918 0.039 Uiso 1 1 calc R U . . .
H00B H 0.063491 -0.201368 0.264572 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.99839(16) 0.36409(14) 0.94828(11) 0.0314(4) Uani 1 1 d . . . . .
H00Z H 0.976694 0.338430 0.986186 0.038 Uiso 1 1 calc R U . . .
C010 C 1.25977(17) 0.30809(17) 0.61583(12) 0.0382(4) Uani 1 1 d . . . . .
H010 H 1.293815 0.269021 0.585696 0.046 Uiso 1 1 calc R U . . .
C011 C 1.24385(15) 0.65438(15) 0.75990(11) 0.0345(4) Uani 1 1 d . . . . .
H011 H 1.233798 0.609817 0.704365 0.041 Uiso 1 1 calc R U . . .
C012 C 1.05347(16) 0.80925(14) 0.80687(12) 0.0351(4) Uani 1 1 d . . . . .
C013 C 1.04749(18) 0.86269(14) 0.88551(12) 0.0383(4) Uani 1 1 d . . . . .
H013 H 1.087006 0.936380 0.914183 0.046 Uiso 1 1 calc R U . . .
C014 C 0.73274(16) 0.38278(16) 0.92012(13) 0.0392(4) Uani 1 1 d . . . . .
H014 H 0.708426 0.356766 0.957455 0.047 Uiso 1 1 calc R U . . .
C015 C 0.25086(16) 0.03886(14) 0.30358(12) 0.0356(4) Uani 1 1 d . . . . .
H01A H 0.212429 0.074296 0.337317 0.043 Uiso 1 1 calc R U . . .
H01C H 0.329785 0.080667 0.331461 0.043 Uiso 1 1 calc R U . . .
C016 C 1.26705(15) 0.45180(16) 0.73440(11) 0.0347(4) Uani 1 1 d . . . . .
H016 H 1.308753 0.511708 0.784865 0.042 Uiso 1 1 calc R U . . .
C017 C 0.23625(16) -0.04442(14) 0.38924(11) 0.0324(4) Uani 1 1 d . . . . .
H01D H 0.316099 0.001856 0.412017 0.039 Uiso 1 1 calc R U . . .
H01E H 0.198723 -0.005348 0.419623 0.039 Uiso 1 1 calc R U . . .
C018 C 0.20572(16) -0.13676(15) 0.40520(12) 0.0364(4) Uani 1 1 d . . . . .
H01F H 0.237695 -0.180300 0.372366 0.044 Uiso 1 1 calc R U . . .
H01G H 0.125025 -0.179718 0.389692 0.044 Uiso 1 1 calc R U . . .
C019 C 0.70762(15) 0.45240(16) 0.82937(12) 0.0359(4) Uani 1 1 d . . . . .
H019 H 0.663020 0.471582 0.806375 0.043 Uiso 1 1 calc R U . . .
C01A C 0.01538(16) -0.08747(15) 0.30198(13) 0.0386(4) Uani 1 1 d . . . . .
H01H H 0.033096 -0.024169 0.296058 0.046 Uiso 1 1 calc R U . . .
H01J H 0.030463 -0.067151 0.360659 0.046 Uiso 1 1 calc R U . . .
C01B C 1.09991(16) 0.38254(15) 0.92790(11) 0.0344(4) Uani 1 1 d . . . . .
H01B H 1.148204 0.368326 0.952811 0.041 Uiso 1 1 calc R U . . .
C01C C 0.98321(18) 0.80669(14) 0.92090(11) 0.0360(4) Uani 1 1 d . . . . .
F0 F 0.7643(6) 0.6526(4) 0.5562(4) 0.0830(17) Uani 0.611(14) 1 d . . P B 2
C01E C 1.27268(17) 0.78724(15) 0.91951(12) 0.0384(4) Uani 1 1 d D . . . .
C01F C 0.26637(17) -0.12632(15) 0.25155(13) 0.0396(4) Uani 1 1 d . . . . .
H01K H 0.253374 -0.133792 0.196088 0.047 Uiso 1 1 calc R U . . .
H01M H 0.231863 -0.196989 0.247005 0.047 Uiso 1 1 calc R U . . .
C01G C 1.31648(16) 0.39443(18) 0.69036(12) 0.0411(5) Uani 1 1 d D . . . .
C01H C 1.08791(17) 0.18616(15) 0.50693(12) 0.0383(4) Uani 1 1 d . . . . .
C01I C 0.67191(17) 0.41375(19) 0.88323(14) 0.0440(5) Uani 1 1 d . . . . .
H01I H 0.604146 0.407765 0.895943 0.053 Uiso 1 1 calc R U . . .
F01J F 1.0683(2) 0.9176(2) 0.74955(19) 0.1266(10) Uani 1 1 d . . . . .
F6 F 1.3237(6) 0.7530(7) 0.6632(4) 0.0986(19) Uani 0.587(13) 1 d . . P C 2
C01L C 0.60650(17) 0.39000(18) 0.52531(13) 0.0435(5) Uani 1 1 d . . . . .
H01L H 0.553425 0.361478 0.476804 0.052 Uiso 1 1 calc R U . . .
F7 F 1.4353(5) 0.7381(4) 0.7049(4) 0.0964(17) Uani 0.587(13) 1 d . . P C 2
F12 F 1.3621(11) 0.8747(12) 1.0551(5) 0.128(5) Uani 0.459(14) 1 d . . P D 2
C01O C -0.10536(17) -0.16485(18) 0.26256(15) 0.0453(5) Uani 1 1 d . . . . .
H01N H -0.121974 -0.229202 0.266505 0.054 Uiso 1 1 calc R U . . .
H01O H -0.120611 -0.183093 0.204298 0.054 Uiso 1 1 calc R U . . .
F13 F 1.2528(9) 0.9225(9) 1.0176(4) 0.088(2) Uani 0.459(14) 1 d . . P D 2
C01Q C 1.31776(17) 0.75926(16) 0.79238(13) 0.0422(5) Uani 1 1 d D . . . .
C01R C 1.33268(18) 0.82673(16) 0.87225(14) 0.0460(5) Uani 1 1 d . . . . .
H01R H 1.382893 0.898615 0.894397 0.055 Uiso 1 1 calc R U . . .
C01S C 0.39060(18) -0.07567(17) 0.28592(18) 0.0527(6) Uani 1 1 d . . . . .
H01P H 0.426521 -0.007471 0.286081 0.063 Uiso 1 1 calc R U . . .
H01Q H 0.404606 -0.063198 0.342835 0.063 Uiso 1 1 calc R U . . .
C01T C 0.68269(19) 0.49377(18) 0.56319(15) 0.0497(6) Uani 1 1 d D . . . .
C01U C 0.52411(16) 0.21693(16) 0.51962(13) 0.0421(5) Uani 1 1 d . . . . .
F19 F 1.4459(8) 0.4375(12) 0.8014(5) 0.094(3) Uani 0.445(18) 1 d . . P A 2
B01X B 1.10532(14) 0.48874(14) 0.76854(11) 0.0222(3) Uani 1 1 d . . . . .
B01Y B 0.85319(15) 0.51925(14) 0.75126(11) 0.0250(3) Uani 1 1 d . . . . .
C01Z C 0.9714(2) 0.86176(17) 1.00467(13) 0.0493(6) Uani 1 1 d . . . . .
C5 C 1.2888(15) 0.8603(12) 1.0071(6) 0.053(2) Uani 0.459(14) 1 d D . P D 2
C021 C 0.2495(2) -0.09755(19) 0.49541(14) 0.0473(5) Uani 1 1 d . . . . .
H02A H 0.330557 -0.058242 0.509347 0.057 Uiso 1 1 calc R U . . .
H02B H 0.222122 -0.049229 0.527616 0.057 Uiso 1 1 calc R U . . .
F1 F 0.6223(6) 0.5230(5) 0.4601(4) 0.115(3) Uani 0.611(14) 1 d . . P B 2
C024 C 0.2157(2) -0.1852(2) 0.51867(16) 0.0510(6) Uani 1 1 d . . . . .
H02C H 0.238645 -0.235576 0.484660 0.077 Uiso 1 1 calc R U . . .
H02D H 0.135862 -0.219752 0.510452 0.077 Uiso 1 1 calc R U . . .
H02E H 0.250822 -0.156482 0.575856 0.077 Uiso 1 1 calc R U . . .
C026 C 1.1181(2) 0.87104(18) 0.76635(15) 0.0536(6) Uani 1 1 d . . . . .
C1 C 0.2375(2) 0.0405(2) 0.22334(17) 0.0603(7) Uani 1 1 d D . . . .
H1BC H 0.160102 -0.005448 0.191935 0.072 Uiso 0.798(7) 1 calc R U P E 2
H1BD H 0.283777 0.014783 0.191269 0.072 Uiso 0.798(7) 1 calc R U P E 2
H1AA H 0.179031 -0.027508 0.181282 0.072 Uiso 0.202(7) 1 calc R U P E 1
H1AB H 0.306714 0.054734 0.205583 0.072 Uiso 0.202(7) 1 calc R U P E 1
F14 F 1.1952(5) 0.8323(6) 1.0322(4) 0.088(2) Uani 0.459(14) 1 d . . P D 2
F20 F 1.5029(6) 0.5019(10) 0.7243(12) 0.125(5) Uani 0.445(18) 1 d . . P A 2
C3 C 1.3884(11) 0.7961(10) 0.7412(7) 0.0665(15) Uani 0.587(13) 1 d D . P C 2
F8 F 1.4692(7) 0.8921(4) 0.7820(3) 0.111(3) Uani 0.587(13) 1 d . . P C 2
F2 F 0.6083(5) 0.6122(4) 0.5733(5) 0.106(2) Uani 0.611(14) 1 d . . P B 2
C7 C 1.4282(7) 0.4199(10) 0.7269(8) 0.0512(16) Uani 0.445(18) 1 d D . P A 2
C02F C -0.1795(2) -0.1210(2) 0.3028(2) 0.0634(8) Uani 1 1 d . . . . .
H02F H -0.256326 -0.172641 0.275738 0.095 Uiso 1 1 calc R U . . .
H02G H -0.163836 -0.057775 0.298462 0.095 Uiso 1 1 calc R U . . .
H02H H -0.165894 -0.104554 0.360228 0.095 Uiso 1 1 calc R U . . .
C02G C 0.4401(2) -0.1405(3) 0.23867(19) 0.0706(8) Uani 1 1 d . . . . .
H02I H 0.431905 -0.147649 0.183072 0.085 Uiso 1 1 calc R U . . .
H02J H 0.399692 -0.210769 0.234292 0.085 Uiso 1 1 calc R U . . .
C0 C 0.6743(6) 0.5714(6) 0.5375(5) 0.0719(18) Uani 0.611(14) 1 d D . P B 2
C02I C 0.5596(2) -0.0959(3) 0.2761(2) 0.0840(10) Uani 1 1 d . . . . .
H02K H 0.590147 -0.136777 0.239293 0.126 Uiso 1 1 calc R U . . .
H02L H 0.567464 -0.098016 0.327834 0.126 Uiso 1 1 calc R U . . .
H02M H 0.598953 -0.023702 0.285720 0.126 Uiso 1 1 calc R U . . .
C9 C 0.2717(3) 0.1529(3) 0.2394(3) 0.0754(13) Uani 0.798(7) 1 d D . P E 2
H9A H 0.226872 0.176431 0.274828 0.091 Uiso 0.798(7) 1 calc R U P E 2
H9B H 0.348536 0.195595 0.272084 0.091 Uiso 0.798(7) 1 calc R U P E 2
C10 C 0.2668(12) 0.1796(10) 0.1784(8) 0.223(6) Uani 0.798(7) 1 d . U P E 2
H10A H 0.189985 0.148978 0.150540 0.335 Uiso 0.798(7) 1 calc R U P E 2
H10B H 0.305993 0.153378 0.139569 0.335 Uiso 0.798(7) 1 calc R U P E 2
H10C H 0.300828 0.255367 0.201596 0.335 Uiso 0.798(7) 1 calc R U P E 2
F3 F 0.7902(9) 0.6232(13) 0.5299(11) 0.144(5) Uani 0.389(14) 1 d . . P B 1
F4 F 0.6782(16) 0.5053(7) 0.4402(4) 0.133(4) Uani 0.389(14) 1 d . . P B 1
F5 F 0.6357(13) 0.5944(11) 0.5343(9) 0.153(5) Uani 0.389(14) 1 d . . P B 1
C2 C 0.6937(10) 0.5481(9) 0.5135(6) 0.062(2) Uani 0.389(14) 1 d D . P B 1
F9 F 1.3350(8) 0.8058(11) 0.6883(7) 0.094(2) Uani 0.413(13) 1 d . . P C 1
F10 F 1.4700(7) 0.7981(15) 0.7410(11) 0.141(6) Uani 0.413(13) 1 d . . P C 1
C4 C 1.3807(13) 0.8007(17) 0.7397(11) 0.0628(19) Uani 0.413(13) 1 d D . P C 1
F11 F 1.3995(11) 0.8969(6) 0.7579(7) 0.109(3) Uani 0.413(13) 1 d . . P C 1
F15 F 1.3972(5) 0.9155(6) 1.0440(4) 0.116(3) Uani 0.541(14) 1 d . . P D 1
F16 F 1.3039(11) 0.9532(4) 1.0161(4) 0.117(3) Uani 0.541(14) 1 d . . P D 1
C6 C 1.2909(14) 0.8595(8) 1.0058(6) 0.057(2) Uani 0.541(14) 1 d D . P D 1
F17 F 1.2506(10) 0.8127(3) 1.0501(2) 0.106(4) Uani 0.541(14) 1 d . . P D 1
F1A F 1.4601(8) 0.3509(9) 0.6891(5) 0.108(2) Uani 0.555(18) 1 d . . P A 1
F1B F 1.4774(6) 0.4986(10) 0.7966(4) 0.117(4) Uani 0.555(18) 1 d . . P A 1
F1C F 1.4978(5) 0.4695(8) 0.6802(5) 0.121(2) Uani 0.555(18) 1 d . . P A 1
C8 C 1.4392(7) 0.4354(10) 0.7198(6) 0.0707(18) Uani 0.555(18) 1 d D . P A 1
C11 C 0.1965(15) 0.1556(11) 0.2399(9) 0.068(3) Uani 0.202(7) 1 d D U P E 1
H11A H 0.117403 0.129941 0.219471 0.082 Uiso 0.202(7) 1 calc R U P E 1
H11B H 0.224569 0.213091 0.296046 0.082 Uiso 0.202(7) 1 calc R U P E 1
C12 C 0.2770(12) 0.1823(8) 0.1729(9) 0.051(3) Uani 0.202(7) 1 d . . P E 1
H12A H 0.232339 0.137339 0.116910 0.076 Uiso 0.202(7) 1 calc R U P E 1
H12B H 0.339163 0.169064 0.179090 0.076 Uiso 0.202(7) 1 calc R U P E 1
H12C H 0.304241 0.255192 0.185454 0.076 Uiso 0.202(7) 1 calc R U P E 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
B01X Cl01 B01Y 122.05(7) . . ?
C00Y N00B C015 111.23(14) . . ?
C017 N00B C00Y 111.40(14) . . ?
C017 N00B C015 105.62(13) . . ?
C017 N00B C01F 110.62(15) . . ?
C01F N00B C00Y 106.76(13) . . ?
C01F N00B C015 111.29(15) . . ?
C00G C00C C00H 125.48(15) . . ?
C00G C00C C00I 144.57(15) . . ?
C00H C00C C00I 89.91(13) . . ?
C00K C00D H00D 119.2 . . ?
C00K C00D C00T 121.67(16) . . ?
C00T C00D H00D 119.2 . . ?
C00R C00F C00V 116.63(15) . . ?
C00R C00F B01Y 119.54(15) . . ?
C00V C00F B01Y 123.65(15) . . ?
C00C C00G C00P 111.82(15) . . ?
C00C C00G B01X 125.69(14) . . ?
C00P C00G B01X 122.50(14) . . ?
C00C C00H C00L 90.10(13) . . ?
C00Z C00H C00C 121.51(16) . . ?
C00Z C00H C00L 148.31(16) . . ?
C00J C00I C00C 144.48(15) . . ?
C00J C00I C00L 125.04(15) . . ?
C00L C00I C00C 90.37(13) . . ?
C00I C00J C019 112.69(15) . . ?
C00I C00J B01Y 125.20(15) . . ?
C019 C00J B01Y 121.92(15) . . ?
C00D C00K C016 116.15(15) . . ?
C00D C00K B01X 126.70(14) . . ?
C016 C00K B01X 116.88(15) . . ?
C00I C00L C00H 89.63(13) . . ?
C014 C00L C00H 148.82(17) . . ?
C014 C00L C00I 121.43(17) . . ?
C00Q C00M H00M 119.2 . . ?
C00W C00M H00M 119.2 . . ?
C00W C00M C00Q 121.53(17) . . ?
C00S C00O H00O 119.4 . . ?
C01E C00O H00O 119.4 . . ?
C01E C00O C00S 121.24(17) . . ?
C00G C00P H00P 118.3 . . ?
C01B C00P C00G 123.47(17) . . ?
C01B C00P H00P 118.3 . . ?
C00M C00Q B01Y 119.61(15) . . ?
C00U C00Q C00M 116.50(16) . . ?
C00U C00Q B01Y 123.83(15) . . ?
C00F C00R H00R 119.2 . . ?
C00F C00R C01C 121.53(17) . . ?
C01C C00R H00R 119.2 . . ?
C00O C00S C011 116.76(16) . . ?
C00O C00S B01X 122.87(15) . . ?
C011 C00S B01X 120.29(15) . . ?
C00D C00T C01H 119.40(16) . . ?
C010 C00T C00D 121.09(17) . . ?
C010 C00T C01H 119.49(16) . . ?
C00Q C00U H00U 119.2 . . ?
C01T C00U C00Q 121.68(18) . . ?
C01T C00U H00U 119.2 . . ?
C00F C00V H00V 119.3 . . ?
C012 C00V C00F 121.36(17) . . ?
C012 C00V H00V 119.3 . . ?
C00M C00W C01U 121.01(18) . . ?
C01L C00W C00M 120.91(17) . . ?
C01L C00W C01U 118.06(18) . . ?
N00B C00Y H00A 108.5 . . ?
N00B C00Y H00B 108.5 . . ?
H00A C00Y H00B 107.5 . . ?
C01A C00Y N00B 115.19(15) . . ?
C01A C00Y H00A 108.5 . . ?
C01A C00Y H00B 108.5 . . ?
C00H C00Z H00Z 122.5 . . ?
C00H C00Z C01B 115.03(16) . . ?
C01B C00Z H00Z 122.5 . . ?
C00T C010 H010 121.0 . . ?
C00T C010 C01G 118.09(16) . . ?
C01G C010 H010 121.0 . . ?
C00S C011 H011 119.1 . . ?
C01Q C011 C00S 121.82(17) . . ?
C01Q C011 H011 119.1 . . ?
C00V C012 C026 120.51(18) . . ?
C013 C012 C00V 121.08(18) . . ?
C013 C012 C026 118.34(18) . . ?
C012 C013 H013 120.8 . . ?
C01C C013 C012 118.49(17) . . ?
C01C C013 H013 120.8 . . ?
C00L C014 H014 122.3 . . ?
C00L C014 C01I 115.44(17) . . ?
C01I C014 H014 122.3 . . ?
N00B C015 H01A 107.9 . . ?
N00B C015 H01C 107.9 . . ?
H01A C015 H01C 107.2 . . ?
C1 C015 N00B 117.45(17) . . ?
C1 C015 H01A 107.9 . . ?
C1 C015 H01C 107.9 . . ?
C00K C016 H016 119.0 . . ?
C01G C016 C00K 121.90(18) . . ?
C01G C016 H016 119.0 . . ?
N00B C017 H01D 108.0 . . ?
N00B C017 H01E 108.0 . . ?
H01D C017 H01E 107.3 . . ?
C018 C017 N00B 116.99(15) . . ?
C018 C017 H01D 108.0 . . ?
C018 C017 H01E 108.0 . . ?
C017 C018 H01F 109.9 . . ?
C017 C018 H01G 109.9 . . ?
C017 C018 C021 108.91(16) . . ?
H01F C018 H01G 108.3 . . ?
C021 C018 H01F 109.9 . . ?
C021 C018 H01G 109.9 . . ?
C00J C019 H019 118.5 . . ?
C01I C019 C00J 123.05(17) . . ?
C01I C019 H019 118.5 . . ?
C00Y C01A H01H 109.5 . . ?
C00Y C01A H01J 109.5 . . ?
C00Y C01A C01O 110.53(17) . . ?
H01H C01A H01J 108.1 . . ?
C01O C01A H01H 109.5 . . ?
C01O C01A H01J 109.5 . . ?
C00P C01B C00Z 122.69(16) . . ?
C00P C01B H01B 118.7 . . ?
C00Z C01B H01B 118.7 . . ?
C00R C01C C01Z 118.97(19) . . ?
C013 C01C C00R 120.90(17) . . ?
C013 C01C C01Z 120.08(18) . . ?
C00O C01E C5 120.1(7) . . ?
C00O C01E C6 120.7(5) . . ?
C01R C01E C00O 120.94(18) . . ?
C01R C01E C5 118.9(7) . . ?
C01R C01E C6 118.4(5) . . ?
N00B C01F H01K 108.5 . . ?
N00B C01F H01M 108.5 . . ?
N00B C01F C01S 114.91(16) . . ?
H01K C01F H01M 107.5 . . ?
C01S C01F H01K 108.5 . . ?
C01S C01F H01M 108.5 . . ?
C010 C01G C016 121.07(17) . . ?
C010 C01G C7 119.1(6) . . ?
C010 C01G C8 119.4(4) . . ?
C016 C01G C7 119.6(6) . . ?
C016 C01G C8 119.1(5) . . ?
F002 C01H F005 105.48(18) . . ?
F002 C01H F009 104.31(18) . . ?
F002 C01H C00T 113.74(16) . . ?
F005 C01H F009 107.51(17) . . ?
F005 C01H C00T 112.78(17) . . ?
F009 C01H C00T 112.36(17) . . ?
C014 C01I H01I 118.8 . . ?
C019 C01I C014 122.35(18) . . ?
C019 C01I H01I 118.8 . . ?
C00W C01L H01L 120.8 . . ?
C01T C01L C00W 118.44(18) . . ?
C01T C01L H01L 120.8 . . ?
C01A C01O H01N 109.3 . . ?
C01A C01O H01O 109.3 . . ?
C01A C01O C02F 111.7(2) . . ?
H01N C01O H01O 107.9 . . ?
C02F C01O H01N 109.3 . . ?
C02F C01O H01O 109.3 . . ?
C011 C01Q C3 118.6(5) . . ?
C011 C01Q C4 119.9(9) . . ?
C01R C01Q C011 120.73(18) . . ?
C01R C01Q C3 120.4(5) . . ?
C01R C01Q C4 119.4(9) . . ?
C01E C01R H01R 120.8 . . ?
C01Q C01R C01E 118.49(18) . . ?
C01Q C01R H01R 120.8 . . ?
C01F C01S H01P 109.0 . . ?
C01F C01S H01Q 109.0 . . ?
H01P C01S H01Q 107.8 . . ?
C02G C01S C01F 112.7(2) . . ?
C02G C01S H01P 109.0 . . ?
C02G C01S H01Q 109.0 . . ?
C00U C01T C0 116.6(3) . . ?
C00U C01T C2 122.1(5) . . ?
C01L C01T C00U 120.91(19) . . ?
C01L C01T C0 121.8(3) . . ?
C01L C01T C2 115.2(5) . . ?
F004 C01U C00W 112.89(19) . . ?
F006 C01U F004 104.89(19) . . ?
F006 C01U F008 107.3(2) . . ?
F006 C01U C00W 113.76(17) . . ?
F008 C01U F004 104.61(18) . . ?
F008 C01U C00W 112.64(17) . . ?
C00G B01X Cl01 106.27(10) . . ?
C00G B01X C00K 111.00(13) . . ?
C00G B01X C00S 116.36(13) . . ?
C00K B01X Cl01 105.54(11) . . ?
C00S B01X Cl01 105.32(10) . . ?
C00S B01X C00K 111.47(13) . . ?
C00F B01Y Cl01 104.01(11) . . ?
C00F B01Y C00Q 117.05(14) . . ?
C00J B01Y Cl01 103.90(11) . . ?
C00J B01Y C00F 115.02(14) . . ?
C00J B01Y C00Q 114.93(14) . . ?
C00Q B01Y Cl01 98.64(11) . . ?
F003 C01Z F00A 104.80(17) . . ?
F003 C01Z C01C 113.1(2) . . ?
F007 C01Z F003 105.8(2) . . ?
F007 C01Z F00A 107.8(2) . . ?
F007 C01Z C01C 112.92(16) . . ?
F00A C01Z C01C 111.83(19) . . ?
F12 C5 C01E 115.9(13) . . ?
F12 C5 F13 124.4(12) . . ?
F12 C5 F14 109.6(12) . . ?
F13 C5 C01E 115.0(12) . . ?
F13 C5 F14 69.1(12) . . ?
F14 C5 C01E 112.0(10) . . ?
C018 C021 H02A 109.0 . . ?
C018 C021 H02B 109.0 . . ?
H02A C021 H02B 107.8 . . ?
C024 C021 C018 112.8(2) . . ?
C024 C021 H02A 109.0 . . ?
C024 C021 H02B 109.0 . . ?
C021 C024 H02C 109.5 . . ?
C021 C024 H02D 109.5 . . ?
C021 C024 H02E 109.5 . . ?
H02C C024 H02D 109.5 . . ?
H02C C024 H02E 109.5 . . ?
H02D C024 H02E 109.5 . . ?
F00E C026 F00N 106.6(3) . . ?
F00E C026 C012 113.97(19) . . ?
F00E C026 F01J 106.7(3) . . ?
F00N C026 C012 113.0(2) . . ?
F00N C026 F01J 105.0(2) . . ?
F01J C026 C012 110.9(2) . . ?
C015 C1 H1BC 109.9 . . ?
C015 C1 H1BD 109.9 . . ?
C015 C1 H1AA 110.2 . . ?
C015 C1 H1AB 110.2 . . ?
C015 C1 C9 109.0(3) . . ?
C015 C1 C11 107.4(4) . . ?
H1BC C1 H1BD 108.3 . . ?
H1AA C1 H1AB 108.5 . . ?
C9 C1 H1BC 109.9 . . ?
C9 C1 H1BD 109.9 . . ?
C11 C1 H1AA 110.2 . . ?
C11 C1 H1AB 110.2 . . ?
F6 C3 C01Q 109.4(9) . . ?
F7 C3 F6 85.2(9) . . ?
F7 C3 C01Q 113.7(8) . . ?
F8 C3 F6 125.3(9) . . ?
F8 C3 F7 105.7(10) . . ?
F8 C3 C01Q 113.8(8) . . ?
F18 C7 C01G 118.8(11) . . ?
F18 C7 F19 83.6(11) . . ?
F18 C7 F20 117.4(11) . . ?
F19 C7 C01G 115.6(8) . . ?
F19 C7 F20 106.6(10) . . ?
F20 C7 C01G 111.4(7) . . ?
C01O C02F H02F 109.5 . . ?
C01O C02F H02G 109.5 . . ?
C01O C02F H02H 109.5 . . ?
H02F C02F H02G 109.5 . . ?
H02F C02F H02H 109.5 . . ?
H02G C02F H02H 109.5 . . ?
C01S C02G H02I 109.0 . . ?
C01S C02G H02J 109.0 . . ?
C01S C02G C02I 113.0(3) . . ?
H02I C02G H02J 107.8 . . ?
C02I C02G H02I 109.0 . . ?
C02I C02G H02J 109.0 . . ?
F0 C0 C01T 114.7(5) . . ?
F0 C0 F1 113.5(6) . . ?
F0 C0 F2 102.1(6) . . ?
F1 C0 C01T 110.3(5) . . ?
F1 C0 F2 100.8(6) . . ?
F2 C0 C01T 114.5(6) . . ?
C02G C02I H02K 109.5 . . ?
C02G C02I H02L 109.5 . . ?
C02G C02I H02M 109.5 . . ?
H02K C02I H02L 109.5 . . ?
H02K C02I H02M 109.5 . . ?
H02L C02I H02M 109.5 . . ?
C1 C9 H9A 106.6 . . ?
C1 C9 H9B 106.6 . . ?
H9A C9 H9B 106.5 . . ?
C10 C9 C1 123.1(7) . . ?
C10 C9 H9A 106.6 . . ?
C10 C9 H9B 106.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F3 C2 C01T 114.4(9) . . ?
F4 C2 C01T 123.1(9) . . ?
F4 C2 F3 98.2(14) . . ?
F4 C2 F5 110.5(10) . . ?
F5 C2 C01T 106.0(8) . . ?
F5 C2 F3 103.0(11) . . ?
F9 C4 C01Q 119.9(13) . . ?
F9 C4 F10 124.5(13) . . ?
F9 C4 F11 66.2(14) . . ?
F10 C4 C01Q 112.4(11) . . ?
F10 C4 F11 108.8(13) . . ?
F11 C4 C01Q 113.6(13) . . ?
F15 C6 C01E 111.9(11) . . ?
F15 C6 F16 82.3(10) . . ?
F16 C6 C01E 112.0(10) . . ?
F17 C6 C01E 114.0(7) . . ?
F17 C6 F15 101.6(12) . . ?
F17 C6 F16 128.0(11) . . ?
F1A C8 C01G 107.8(9) . . ?
F1B C8 C01G 113.5(6) . . ?
F1B C8 F1A 117.7(9) . . ?
F1C C8 C01G 116.2(7) . . ?
F1C C8 F1A 88.2(9) . . ?
F1C C8 F1B 111.3(10) . . ?
C1 C11 H11A 114.0 . . ?
C1 C11 H11B 114.0 . . ?
H11A C11 H11B 111.2 . . ?
C12 C11 C1 87.8(9) . . ?
C12 C11 H11A 114.0 . . ?
C12 C11 H11B 114.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Cl01 B01X 2.0565(17) . ?
Cl01 B01Y 2.2138(18) . ?
F002 C01H 1.324(3) . ?
F003 C01Z 1.332(3) . ?
F004 C01U 1.333(3) . ?
F005 C01H 1.334(2) . ?
F006 C01U 1.322(3) . ?
F007 C01Z 1.327(2) . ?
F008 C01U 1.329(2) . ?
F009 C01H 1.338(3) . ?
F00A C01Z 1.341(3) . ?
N00B C00Y 1.526(2) . ?
N00B C015 1.527(2) . ?
N00B C017 1.514(2) . ?
N00B C01F 1.524(2) . ?
C00C C00G 1.371(2) . ?
C00C C00H 1.426(2) . ?
C00C C00I 1.503(2) . ?
C00D H00D 0.9500 . ?
C00D C00K 1.395(2) . ?
C00D C00T 1.397(2) . ?
F00E C026 1.293(3) . ?
C00F C00R 1.396(2) . ?
C00F C00V 1.404(2) . ?
C00F B01Y 1.602(2) . ?
C00G C00P 1.435(2) . ?
C00G B01X 1.605(2) . ?
C00H C00L 1.510(2) . ?
C00H C00Z 1.369(2) . ?
C00I C00J 1.367(2) . ?
C00I C00L 1.426(2) . ?
C00J C019 1.434(2) . ?
C00J B01Y 1.587(2) . ?
C00K C016 1.403(2) . ?
C00K B01X 1.619(2) . ?
C00L C014 1.365(3) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.404(2) . ?
C00M C00W 1.388(2) . ?
F00N C026 1.314(3) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.397(2) . ?
C00O C01E 1.393(3) . ?
C00P H00P 0.9500 . ?
C00P C01B 1.385(3) . ?
C00Q C00U 1.393(2) . ?
C00Q B01Y 1.604(2) . ?
C00R H00R 0.9500 . ?
C00R C01C 1.403(3) . ?
C00S C011 1.400(2) . ?
C00S B01X 1.615(2) . ?
C00T C010 1.380(3) . ?
C00T C01H 1.492(3) . ?
C00U H00U 0.9500 . ?
C00U C01T 1.393(3) . ?
C00V H00V 0.9500 . ?
C00V C012 1.390(2) . ?
C00W C01L 1.383(3) . ?
C00W C01U 1.492(3) . ?
F18 C7 1.242(15) . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C01A 1.519(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01B 1.409(3) . ?
C010 H010 0.9500 . ?
C010 C01G 1.382(3) . ?
C011 H011 0.9500 . ?
C011 C01Q 1.388(3) . ?
C012 C013 1.388(3) . ?
C012 C026 1.503(3) . ?
C013 H013 0.9500 . ?
C013 C01C 1.372(3) . ?
C014 H014 0.9500 . ?
C014 C01I 1.416(3) . ?
C015 H01A 0.9900 . ?
C015 H01C 0.9900 . ?
C015 C1 1.510(3) . ?
C016 H016 0.9500 . ?
C016 C01G 1.388(3) . ?
C017 H01D 0.9900 . ?
C017 H01E 0.9900 . ?
C017 C018 1.512(3) . ?
C018 H01F 0.9900 . ?
C018 H01G 0.9900 . ?
C018 C021 1.528(3) . ?
C019 H019 0.9500 . ?
C019 C01I 1.383(3) . ?
C01A H01H 0.9900 . ?
C01A H01J 0.9900 . ?
C01A C01O 1.522(3) . ?
C01B H01B 0.9500 . ?
C01C C01Z 1.500(3) . ?
F0 C0 1.270(8) . ?
C01E C01R 1.388(3) . ?
C01E C5 1.510(10) . ?
C01E C6 1.481(9) . ?
C01F H01K 0.9900 . ?
C01F H01M 0.9900 . ?
C01F C01S 1.538(3) . ?
C01G C7 1.482(9) . ?
C01G C8 1.527(8) . ?
C01I H01I 0.9500 . ?
F01J C026 1.314(3) . ?
F6 C3 1.403(16) . ?
C01L H01L 0.9500 . ?
C01L C01T 1.378(3) . ?
F7 C3 1.325(14) . ?
F12 C5 1.206(19) . ?
C01O H01N 0.9900 . ?
C01O H01O 0.9900 . ?
C01O C02F 1.524(3) . ?
F13 C5 1.24(2) . ?
C01Q C01R 1.379(3) . ?
C01Q C3 1.499(8) . ?
C01Q C4 1.504(11) . ?
C01R H01R 0.9500 . ?
C01S H01P 0.9900 . ?
C01S H01Q 0.9900 . ?
C01S C02G 1.484(3) . ?
C01T C0 1.540(6) . ?
C01T C2 1.478(9) . ?
F19 C7 1.289(13) . ?
C5 F14 1.350(19) . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C021 C024 1.525(3) . ?
F1 C0 1.323(7) . ?
C024 H02C 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 C9 1.543(5) . ?
C1 C11 2.052(13) . ?
F20 C7 1.309(12) . ?
C3 F8 1.321(13) . ?
F2 C0 1.373(9) . ?
C02F H02F 0.9800 . ?
C02F H02G 0.9800 . ?
C02F H02H 0.9800 . ?
C02G H02I 0.9900 . ?
C02G H02J 0.9900 . ?
C02G C02I 1.504(4) . ?
C02I H02K 0.9800 . ?
C02I H02L 0.9800 . ?
C02I H02M 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.373(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F3 C2 1.287(13) . ?
F4 C2 1.212(11) . ?
F5 C2 1.272(12) . ?
F9 C4 1.176(19) . ?
F10 C4 1.253(18) . ?
C4 F11 1.33(2) . ?
F15 C6 1.336(18) . ?
F16 C6 1.361(15) . ?
C6 F17 1.316(13) . ?
F1A C8 1.392(13) . ?
F1B C8 1.292(10) . ?
F1C C8 1.224(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.76(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N00B C00Y C01A C01O -175.65(17) . . . . ?
N00B C015 C1 C9 173.6(2) . . . . ?
N00B C015 C1 C11 141.7(5) . . . . ?
N00B C017 C018 C021 174.17(17) . . . . ?
N00B C01F C01S C02G 175.5(2) . . . . ?
C00C C00G C00P C01B -0.2(2) . . . . ?
C00C C00G B01X Cl01 -20.33(19) . . . . ?
C00C C00G B01X C00K -134.60(16) . . . . ?
C00C C00G B01X C00S 96.52(19) . . . . ?
C00C C00H C00L C00I -0.22(13) . . . . ?
C00C C00H C00L C014 -175.4(3) . . . . ?
C00C C00H C00Z C01B -0.8(2) . . . . ?
C00C C00I C00J C019 -175.8(2) . . . . ?
C00C C00I C00J B01Y -0.8(4) . . . . ?
C00C C00I C00L C00H 0.21(12) . . . . ?
C00C C00I C00L C014 177.28(18) . . . . ?
C00D C00K C016 C01G -1.8(3) . . . . ?
C00D C00K B01X Cl01 -22.8(2) . . . . ?
C00D C00K B01X C00G 91.89(19) . . . . ?
C00D C00K B01X C00S -136.66(17) . . . . ?
C00D C00T C010 C01G -0.6(3) . . . . ?
C00D C00T C01H F002 49.4(2) . . . . ?
C00D C00T C01H F005 169.46(18) . . . . ?
C00D C00T C01H F009 -68.8(2) . . . . ?
C00F C00R C01C C013 0.7(3) . . . . ?
C00F C00R C01C C01Z 178.16(18) . . . . ?
C00F C00V C012 C013 1.7(3) . . . . ?
C00F C00V C012 C026 -175.17(19) . . . . ?
C00G C00C C00H C00L 178.33(16) . . . . ?
C00G C00C C00H C00Z 0.7(3) . . . . ?
C00G C00C C00I C00J -1.9(4) . . . . ?
C00G C00C C00I C00L -177.6(2) . . . . ?
C00G C00P C01B C00Z 0.1(3) . . . . ?
C00H C00C C00G C00P -0.2(2) . . . . ?
C00H C00C C00G B01X 179.59(15) . . . . ?
C00H C00C C00I C00J 175.4(2) . . . . ?
C00H C00C C00I C00L -0.22(13) . . . . ?
C00H C00L C014 C01I 174.8(3) . . . . ?
C00H C00Z C01B C00P 0.4(3) . . . . ?
C00I C00C C00G C00P 176.5(2) . . . . ?
C00I C00C C00G B01X -3.7(3) . . . . ?
C00I C00C C00H C00L 0.21(12) . . . . ?
C00I C00C C00H C00Z -177.40(16) . . . . ?
C00I C00J C019 C01I 1.1(3) . . . . ?
C00I C00J B01Y Cl01 27.89(19) . . . . ?
C00I C00J B01Y C00F -85.1(2) . . . . ?
C00I C00J B01Y C00Q 134.49(17) . . . . ?
C00I C00L C014 C01I 0.5(3) . . . . ?
C00J C00I C00L C00H -176.71(16) . . . . ?
C00J C00I C00L C014 0.4(3) . . . . ?
C00J C019 C01I C014 -0.3(4) . . . . ?
C00K C00D C00T C010 0.1(3) . . . . ?
C00K C00D C00T C01H 178.29(17) . . . . ?
C00K C016 C01G C010 1.5(3) . . . . ?
C00K C016 C01G C7 -172.8(5) . . . . ?
C00K C016 C01G C8 173.6(6) . . . . ?
C00L C00H C00Z C01B -176.2(2) . . . . ?
C00L C00I C00J C019 -1.1(2) . . . . ?
C00L C00I C00J B01Y 173.87(16) . . . . ?
C00L C014 C01I C019 -0.5(3) . . . . ?
C00M C00Q C00U C01T -1.8(3) . . . . ?
C00M C00Q B01Y Cl01 77.77(16) . . . . ?
C00M C00Q B01Y C00F -171.58(15) . . . . ?
C00M C00Q B01Y C00J -32.0(2) . . . . ?
C00M C00W C01L C01T -1.1(3) . . . . ?
C00M C00W C01U F004 -121.5(2) . . . . ?
C00M C00W C01U F006 -2.2(3) . . . . ?
C00M C00W C01U F008 120.3(2) . . . . ?
C00O C00S C011 C01Q 1.5(3) . . . . ?
C00O C00S B01X Cl01 104.56(16) . . . . ?
C00O C00S B01X C00G -12.8(2) . . . . ?
C00O C00S B01X C00K -141.47(16) . . . . ?
C00O C01E C01R C01Q 0.5(3) . . . . ?
C00O C01E C5 F12 92.3(16) . . . . ?
C00O C01E C5 F13 -110.8(14) . . . . ?
C00O C01E C5 F14 -34.4(16) . . . . ?
C00O C01E C6 F15 127.3(8) . . . . ?
C00O C01E C6 F16 -142.2(10) . . . . ?
C00O C01E C6 F17 12.8(19) . . . . ?
C00P C00G B01X Cl01 159.45(13) . . . . ?
C00P C00G B01X C00K 45.2(2) . . . . ?
C00P C00G B01X C00S -83.69(19) . . . . ?
C00Q C00M C00W C01L 0.7(3) . . . . ?
C00Q C00M C00W C01U -178.44(17) . . . . ?
C00Q C00U C01T C01L 1.4(4) . . . . ?
C00Q C00U C01T C0 171.8(5) . . . . ?
C00Q C00U C01T C2 -162.5(6) . . . . ?
C00R C00F C00V C012 -1.3(2) . . . . ?
C00R C00F B01Y Cl01 -133.57(13) . . . . ?
C00R C00F B01Y C00J -20.6(2) . . . . ?
C00R C00F B01Y C00Q 118.89(17) . . . . ?
C00R C01C C01Z F003 166.15(18) . . . . ?
C00R C01C C01Z F007 46.0(3) . . . . ?
C00R C01C C01Z F00A -75.8(2) . . . . ?
C00S C00O C01E C01R -0.4(3) . . . . ?
C00S C00O C01E C5 -179.6(8) . . . . ?
C00S C00O C01E C6 -178.4(9) . . . . ?
C00S C011 C01Q C01R -1.5(3) . . . . ?
C00S C011 C01Q C3 173.0(7) . . . . ?
C00S C011 C01Q C4 179.9(8) . . . . ?
C00T C00D C00K C016 1.1(2) . . . . ?
C00T C00D C00K B01X -172.79(16) . . . . ?
C00T C010 C01G C016 -0.2(3) . . . . ?
C00T C010 C01G C7 174.1(5) . . . . ?
C00T C010 C01G C8 -172.4(6) . . . . ?
C00U C00Q B01Y Cl01 -105.02(18) . . . . ?
C00U C00Q B01Y C00F 5.6(3) . . . . ?
C00U C00Q B01Y C00J 145.19(18) . . . . ?
C00U C01T C0 F0 32.5(9) . . . . ?
C00U C01T C0 F1 162.2(6) . . . . ?
C00U C01T C0 F2 -85.1(5) . . . . ?
C00U C01T C2 F3 15.3(12) . . . . ?
C00U C01T C2 F4 134.2(13) . . . . ?
C00U C01T C2 F5 -97.4(11) . . . . ?
C00V C00F C00R C01C 0.1(2) . . . . ?
C00V C00F B01Y Cl01 51.58(18) . . . . ?
C00V C00F B01Y C00J 164.51(15) . . . . ?
C00V C00F B01Y C00Q -56.0(2) . . . . ?
C00V C012 C013 C01C -0.8(3) . . . . ?
C00V C012 C026 F00E -13.5(3) . . . . ?
C00V C012 C026 F00N -135.4(2) . . . . ?
C00V C012 C026 F01J 107.0(3) . . . . ?
C00W C00M C00Q C00U 0.7(3) . . . . ?
C00W C00M C00Q B01Y 178.15(16) . . . . ?
C00W C01L C01T C00U 0.0(4) . . . . ?
C00W C01L C01T C0 -169.9(5) . . . . ?
C00W C01L C01T C2 165.0(6) . . . . ?
C00Y N00B C015 C1 -60.3(2) . . . . ?
C00Y N00B C017 C018 60.1(2) . . . . ?
C00Y N00B C01F C01S -174.21(19) . . . . ?
C00Y C01A C01O C02F 177.81(19) . . . . ?
C00Z C00H C00L C00I 175.9(3) . . . . ?
C00Z C00H C00L C014 0.7(5) . . . . ?
C010 C00T C01H F002 -132.4(2) . . . . ?
C010 C00T C01H F005 -12.4(3) . . . . ?
C010 C00T C01H F009 109.4(2) . . . . ?
C010 C01G C7 F18 -33.4(11) . . . . ?
C010 C01G C7 F19 -130.4(10) . . . . ?
C010 C01G C7 F20 107.8(14) . . . . ?
C010 C01G C8 F1A -31.9(8) . . . . ?
C010 C01G C8 F1B -163.9(9) . . . . ?
C010 C01G C8 F1C 65.1(13) . . . . ?
C011 C00S B01X Cl01 -78.70(17) . . . . ?
C011 C00S B01X C00G 163.92(15) . . . . ?
C011 C00S B01X C00K 35.3(2) . . . . ?
C011 C01Q C01R C01E 0.4(4) . . . . ?
C011 C01Q C3 F6 46.4(11) . . . . ?
C011 C01Q C3 F7 -47.0(13) . . . . ?
C011 C01Q C3 F8 -168.1(9) . . . . ?
C011 C01Q C4 F9 71(2) . . . . ?
C011 C01Q C4 F10 -90.2(18) . . . . ?
C011 C01Q C4 F11 145.7(12) . . . . ?
C012 C013 C01C C00R -0.4(3) . . . . ?
C012 C013 C01C C01Z -177.80(19) . . . . ?
C013 C012 C026 F00E 169.6(2) . . . . ?
C013 C012 C026 F00N 47.7(3) . . . . ?
C013 C012 C026 F01J -70.0(3) . . . . ?
C013 C01C C01Z F003 -16.4(3) . . . . ?
C013 C01C C01Z F007 -136.5(2) . . . . ?
C013 C01C C01Z F00A 101.7(2) . . . . ?
C015 N00B C00Y C01A -56.2(2) . . . . ?
C015 N00B C017 C018 -179.00(16) . . . . ?
C015 N00B C01F C01S 64.2(2) . . . . ?
C015 C1 C9 C10 -178.7(9) . . . . ?
C016 C00K B01X Cl01 163.36(14) . . . . ?
C016 C00K B01X C00G -81.92(19) . . . . ?
C016 C00K B01X C00S 49.5(2) . . . . ?
C016 C01G C7 F18 141.0(10) . . . . ?
C016 C01G C7 F19 44.0(11) . . . . ?
C016 C01G C7 F20 -77.8(13) . . . . ?
C016 C01G C8 F1A 155.8(6) . . . . ?
C016 C01G C8 F1B 23.7(12) . . . . ?
C016 C01G C8 F1C -107.2(10) . . . . ?
C017 N00B C00Y C01A 61.4(2) . . . . ?
C017 N00B C015 C1 178.67(19) . . . . ?
C017 N00B C01F C01S -52.8(2) . . . . ?
C017 C018 C021 C024 175.88(18) . . . . ?
C019 C00J B01Y Cl01 -157.57(14) . . . . ?
C019 C00J B01Y C00F 89.4(2) . . . . ?
C019 C00J B01Y C00Q -51.0(2) . . . . ?
C01E C00O C00S C011 -0.6(3) . . . . ?
C01E C00O C00S B01X 176.26(17) . . . . ?
C01F N00B C00Y C01A -177.75(17) . . . . ?
C01F N00B C015 C1 58.6(2) . . . . ?
C01F N00B C017 C018 -58.5(2) . . . . ?
C01F C01S C02G C02I -174.9(3) . . . . ?
C01H C00T C010 C01G -178.7(2) . . . . ?
C01L C00W C01U F004 59.3(3) . . . . ?
C01L C00W C01U F006 178.7(2) . . . . ?
C01L C00W C01U F008 -58.9(3) . . . . ?
C01L C01T C0 F0 -157.2(5) . . . . ?
C01L C01T C0 F1 -27.5(9) . . . . ?
C01L C01T C0 F2 85.3(6) . . . . ?
C01L C01T C2 F3 -149.5(11) . . . . ?
C01L C01T C2 F4 -30.6(14) . . . . ?
C01L C01T C2 F5 97.8(11) . . . . ?
C01R C01E C5 F12 -86.9(16) . . . . ?
C01R C01E C5 F13 70.0(15) . . . . ?
C01R C01E C5 F14 146.3(11) . . . . ?
C01R C01E C6 F15 -50.7(14) . . . . ?
C01R C01E C6 F16 39.7(16) . . . . ?
C01R C01E C6 F17 -165.3(12) . . . . ?
C01R C01Q C3 F6 -139.1(7) . . . . ?
C01R C01Q C3 F7 127.6(9) . . . . ?
C01R C01Q C3 F8 6.5(14) . . . . ?
C01R C01Q C4 F9 -108.1(19) . . . . ?
C01R C01Q C4 F10 91.2(18) . . . . ?
C01R C01Q C4 F11 -33.0(16) . . . . ?
C01U C00W C01L C01T 178.1(2) . . . . ?
B01X C00G C00P C01B -179.97(16) . . . . ?
B01X C00K C016 C01G 172.63(18) . . . . ?
B01X C00S C011 C01Q -175.41(18) . . . . ?
B01Y C00F C00R C01C -175.07(16) . . . . ?
B01Y C00F C00V C012 173.68(16) . . . . ?
B01Y C00J C019 C01I -174.09(19) . . . . ?
B01Y C00Q C00U C01T -179.0(2) . . . . ?
C5 C01E C01R C01Q 179.7(8) . . . . ?
C026 C012 C013 C01C 176.1(2) . . . . ?
C3 C01Q C01R C01E -174.0(7) . . . . ?
C4 C01Q C01R C01E 179.1(8) . . . . ?
C6 C01E C01R C01Q 178.5(9) . . . . ?
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 0.500 141.5 46.9 ?
2 0.500 0.500 1.000 452.5 95.2 ?
3 0.302 0.125 0.586 14.7 0.0 ?
4 0.698 0.875 0.414 14.7 0.0 ?
